diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README new file mode 100644 index 0000000000..d6d48b3874 --- /dev/null +++ b/tools/msi2lmp/README @@ -0,0 +1,222 @@ +Axel Kohlmeyer is the current maintainer of the msi2lmp tool. +Please send any inquiries about msi2lmp to the lammps-users mailing list. + +24 Oct 2015 Axel Kohlmeyer + +Added check to make certain that force field files +are consistent with the notation of non-bonded parameters +that the msi2lmp code expects. For Class 1 and OPLS-AA +the A-B notation with geometric mixing is expected and for +Class 2 the r-eps notation with sixthpower mixing.( + +11 Sep 2014 Axel Kohlmeyer + +Refactored ReadMdfFile.c so it more consistently honors +the MAX_NAME and MAX_STRING string length defines and +potentially handles inputs with long names better. + +27 May 2014 Axel Kohlmeyer + +Added TopoTools style type hints as comments to all Mass, PairCoeff, +BondCoeff, AngleCoeff, DihedralCoeff, ImproperCoeff entries. +This should make it easier to identify force field entries with +the structure and force field map in the data file later. + +06 Mar 2014 Axel Kohlmeyer + +Fixed a bug in handling of triclinic cells, where the matrices to +convert to and from fractional coordinates were incorrectly built. + +26 Oct 2013 Axel Kohlmeyer + +Implemented writing out force field style hints in generated data +files for improved consistency checking when reading those files. +Also added writing out CGCMM style comments to identify atom types. + +08 Oct 2013 Axel Kohlmeyer + +Fixed a memory access violation with Class 2 force fields. +Free all allocated memory to better detection of memory errors. +Print out version number and data with all print levels > 0. +Added valgrind checks to the regression tests + +08 Oct 2013 Axel Kohlmeyer + +Fixed a memory access violation with Class 2 force fields. +Free all allocated memory to better detection of memory errors. +Print out version number and data with all print levels > 0. +Added valgrind checks to the regression tests + +02 Aug 2013 Axel Kohlmeyer + +Added rudimentary support for OPLS-AA based on +input provided by jeff greathouse. + +18 Jul 2013 Axel Kohlmeyer + +Added support for writing out image flags +Improved accuracy of atom masses +Added flag for shifting the entire system +Fixed some minor logic bugs and prepared +for supporting other force fields and morse style bonds. + +12 Jul 2013 Axel Kohlmeyer + +Fixed the bug that caused improper coefficients to be wrong +Cleaned up the handling of box parameters and center the box +by default around the system/molecule. Added a flag to make +this step optional and center the box around the origin instead. +Added a regression test script with examples. + +1 Jul 2013 Axel Kohlmeyer + +Cleanup and improved port to windows. +Removed some more static string limits. +Added print level 3 for additional output. +Make code stop at missing force field parameters +and added -i flag to override this. +Safer argument checking. +Provide short versions for all flags. + +23 Sep 2011 + +added support for triclinic boxes +see msi2lmp/TriclinicModification.pdf doc for details + +----------------------------- + + msi2lmp V3.6 4/10/2005 + + This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT + program to produce a LAMMPS data file. + + 1. Building msi2lmp + + Use the Makefile in the src directory. It is + currently set up for gcc. You will have to modify + it to use a different compiler. + + 2. Testing the program + + There are several pairs of input test files in the format generated + by materials studio or compatible programs (one .car and one .mdf + file each) in the test directory. There is also a LAMMPS input to + run a minimization for each and write out the resulting system as + a data file. With the runtests.sh script all of those inputs are + converted via msi2lmp, then the minimization with LAMMPS is run + and the generated data files are compared with the corresponding + files in the reference folder. This script assumes you are on a + unix/linux system and that you have compile a serial LAMMPS executable + called lmp_serial with make serial. The tests are groups by the + force fields they use. + + 3. To run the program + + The program is started by supplying information at the command prompt + according to the usage described below. + + USAGE: msi2lmp.exe {-print #} {-class #} {-frc FRC_FILE} + {-ignore} {-nocenter} {-shift # # #} + + -- msi2lmp.exe is the name of the executable + -- is the base name of the .car and .mdf files + -- -2001 + Output lammps files for LAMMPS version 2001 (F90 version) + Default is to write output for the C++ version of LAMMPS + + -- -print (or -p) + # is the print level 0 - silent except for error messages + 1 - minimal (default) + 2 - verbose (usual for developing and + checking new data files for consistency) + 3 - even more verbose (additional debug info) + + -- -ignore (or -i) ignore errors about missing force field parameters + and treat them as warnings instead. + + -- -nocenter (or -n) do not recenter the simulation box around the + geometrical center of the provided geometry but + rather around the origin + + -- -oldstyle (or -o) write out a data file without style hints + (to be compatible with older LAMMPS versions) + + -- -shift (or -s) translate the entire system (box and coordinates) + by a vector (default: 0.0 0.0 0.0) + + -- -class (or -c) + # is the class of forcefield to use (I or 1 = Class I e.g., CVFF) + (O or 0 = OPLS-AA) + (II or 2 = Class II e.g., CFFx) + default is -class I + + -- -frc (or -f) specifies name of the forcefield file (e.g., cff91) + + If the file name includes a directory component (or drive letter + on Windows), then the name is used as is. Otherwise, the program + looks for the forcefield file in $MSI2LMP_LIBRARY (or %MSI2LMP_LIBRARY% + on Windows). If $MSI2LMP_LIBRARY is not set, ../frc_files is used + (for testing). If the file name does not end in .frc, then .frc + is appended to the name. + + For example, -frc cvff (assumes cvff.frc is in $MSI2LMP_LIBRARY + or ../frc_files) + + -frc cff/cff91 (assumes cff91.frc is in cff) + + -frc /usr/local/forcefields/cff95 + (assumes cff95.frc is in /usr/local/forcefields/) + + By default, the program uses $MSI2LMP_LIBRARY/cvff.frc or + ../frc_files/cvff.frc depending on whether MSI2LMP_LIBRARY is set. + + -- the LAMMPS data file is written to .data + protocol and error information is written to the screen. + +**************************************************************** +* +* msi2lmp +* +* This is the third version of a program that generates a LAMMPS +* data file based on the information in MSI .car (atom +* coordinates), .mdf (molecular topology) and .frc (forcefield) +* files. The .car and .mdf files are specific to a molecular +* system while the .frc file is specific to a forcefield version. +* The only coherency needed between .frc and .car/.mdf files are +* the atom types. +* +* The first version was written by Steve Lustig at Dupont, but +* required using Discover to derive internal coordinates and +* forcefield parameters +* +* The second version was written by Michael Peachey while an +* intern in the Cray Chemistry Applications Group managed +* by John Carpenter. This version derived internal coordinates +* from the mdf file and looked up parameters in the frc file +* thus eliminating the need for Discover. +* +* The third version was written by John Carpenter to optimize +* the performance of the program for large molecular systems +* (the original code for deriving atom numbers was quadratic in time) +* and to make the program fully dynamic. The second version used +* fixed dimension arrays for the internal coordinates. +* +* The current maintainer is only reluctantly doing so because John Mayo no longer +* needs this code. +* +* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with +* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values +* for number_of_dihedrals, etc. could be unpredictable in these systems. +* +* V3.3 was generated in response to a strange error reading a MDF file generated by +* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c +* seems to have fixed the problem. +* +* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files +* written by Accelys' Materials Studio GUI. +* +* V3.6 outputs to LAMMPS 2005 (C++ version). +* +* Contact: Kelly L. Anderson, kelly.anderson@cantab.net +* +* April 2005 diff --git a/tools/msi2lmp/frc_files/README b/tools/msi2lmp/frc_files/README new file mode 100644 index 0000000000..ee6749f404 --- /dev/null +++ b/tools/msi2lmp/frc_files/README @@ -0,0 +1,10 @@ +Set the environment variable MSI2LMP_LIBRARY or copy cvff.frc and cff9*.frc +or any other *.frc files (which you have license to use) to this directory +for use with msi2lmp. + +Note that LAMMPS does not distribute Accelrys (or old BioSym) +force field files, since they are proprietary. All the +files in this directory that are part of the LAMMPS distribution +are are openly available files that are in the public domain. + + diff --git a/tools/msi2lmp/frc_files/cff91.frc b/tools/msi2lmp/frc_files/cff91.frc new file mode 100644 index 0000000000..9aa071c313 --- /dev/null +++ b/tools/msi2lmp/frc_files/cff91.frc @@ -0,0 +1,4758 @@ +!BIOSYM forcefield 1 + +#version cff91_2.frc 2.0 01-Jul-92 + +#define cff91 + +> This is the class II cff91 forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 1.0 1 atom_types cff91 + 1.0 1 equivalence cff91 + 1.0 1 quartic_bond cff91 + 1.0 1 quartic_angle cff91 + 1.0 1 bond-bond cff91 + 1.0 1 bond-angle cff91 + 1.0 1 torsion_3 cff91 + 1.0 1 angle-angle-torsion_1 cff91 + 1.0 1 end_bond-torsion_3 cff91 + 1.0 1 middle_bond-torsion_3 cff91 + 1.0 1 angle-torsion_3 cff91 + 1.0 1 torsion-torsion_1 cff91 + 2.0 2 wilson_out_of_plane cff91 cff91_auto + 1.0 1 angle-angle cff91 + 1.0 1 bond-bond_1_3 cff91 + 2.0 2 auto_equivalence cff91_auto + 2.0 2 quadratic_bond cff91_auto + 2.0 2 quadratic_angle cff91_auto + 2.0 2 torsion_1 cff91_auto + 2.0 2 nonbond(9-6) cff91 + 2.0 2 bond_increments cff91 + + + + +#atom_types cff91 + +> Atom type definitions for any variant of cff91 +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connection Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 c 12.01115 C 4 generic SP3 carbon + 1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy + 1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's + 1.0 1 co 12.01115 C 4 sp3 carbon in acetals + 1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring + 1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring + 2.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen + 2.0 2 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens + 2.0 2 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens + 1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies + 1.0 1 ca 12.01115 C 4 general amino acid alpha carbon (sp3) + 1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine + 1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon + 2.0 3 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon + 2.0 3 c=2 12.01115 C 3 non aromatic doubly bonded carbon + 2.0 4 c* 12.01115 C 3 carbon in carbonyl group, non_amides + 1.0 1 c" 12.01115 C 3 carbon in carbonyl group, non_amides + 1.0 1 c' 12.01115 C 3 carbon in carbonyl group of amides + 1.0 1 cp 12.01115 C 3 sp2 aromatic carbon + 1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring + 1.0 1 c- 12.01115 C 3 C in charged carboxylate + 1.0 1 cr 12.01115 C 3 C in neutral arginine + 1.0 1 c+ 12.01115 C 3 C in guanidinium group + 1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S + 1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond + 2.0 6 ct2 12.01115 C 2 sp carbon in CO2 + 1.0 1 na 14.00670 N 3 sp3 nitrogen in amines + 1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring + 1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring + 2.0 2 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring + 2.0 2 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring + 1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines + 1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines + 1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids)) + 1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring + 2.0 2 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom + 1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached + 2.0 2 nho 14.00670 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen + 2.0 2 nh+ 14.00670 N 3 protonated nitrogen in 6- membered ring with hydrogen attached + 1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen + 2.0 3 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon + 2.0 3 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen + 1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring + 1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine + 1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond + 1.0 1 nz 14.00670 N 1 sp nitrogen in N2 + 1.0 1 o 15.99940 O 2 generic SP3 oxygen + 1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen + 1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals + 1.0 1 oe 15.99940 O 2 sp3 oxygen in ester + 1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring + 1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring + 1.0 1 o' 15.99940 O 1 oxygen in carbonyl group + 1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring + 1.0 1 o* 15.99940 O 2 oxygen in water + 1.0 1 o- 15.99940 O 1 partial double oxygen bonded to something then bonded to another +! partial double oxygen + 1.0 1 h 1.007970 H 1 generic hydrogen bound to C, Si,or H + 1.0 1 h* 1.007970 H 1 hydrogen bonded to nitrogen, Oxygen + 1.0 1 h+ 1.007970 H 1 charged hydrogen in cations + 1.0 1 hs 1.007970 H 1 hydrogen bonded to sulfur + 1.0 1 hc 1.007970 H 1 hydrogen bonded to carbon + 1.0 1 hp 1.007970 H 1 hydrogen bonded to phosphorus + 1.0 1 ho 1.007970 H 1 hydrogen bonded to oxygen + 1.0 1 hn 1.007970 H 1 hydrogen bonded to nitrogen + 1.0 1 hi 1.007970 H 1 Hydrogen in charged imidazole ring + 1.0 1 hw 1.007970 H 1 hydrogen in water + 1.0 1 dw 2.014000 D 1 deuterium in heivy water + 1.0 1 s 32.06400 S 2 sp3 sulfur + 1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group + 2.0 2 s3e 32.06400 S 2 sulfur in three membered ring + 2.0 2 s4e 32.06400 S 2 sulfur in four membered ring + 1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides + 1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) + 1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene) + 1.0 1 s' 32.06400 S 1 S in thioketone group + 1.0 1 s- 32.06400 S 1 partial double sulfur bonded to something then bonded to another +! partial double oxygen or sulfur + 1.0 1 p 30.97380 P 4 general phosphorous atom + 1.0 1 si 28.08600 Si 4 silicon atom + 1.0 1 ca+ 40.08000 Ca 1 calcium ion + 1.0 1 f 18.99840 F 1 fluorine atom + 1.0 1 cl 35.45300 Cl 1 chlorine atom + 1.0 1 Cl 35.45300 Cl 1 chlorine ion + 1.0 1 br 79.90900 Br 1 bromine atom + 1.0 1 Br 79.90900 Br 1 bromine ion + 1.0 1 i 126.9044 I 1 iodine atom + 1.0 1 Na 22.98980 Na 1 sodium ion + 1.0 1 lp 1.000000 L 1 lone pair + 1.0 1 ar 39.94800 Ar 0 Argon atom + + +#equivalence cff91 + + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + 1.0 1 hs h h h h h + 1.0 1 hc h h h h h + 1.0 1 hp h h h h h + 1.0 1 h* h* h* h* h* h* + 1.0 1 hn h* h* h* h* h* + 1.0 1 hi h* hi h* h* h* + 1.0 1 ho h* h* h* h* h* + 1.0 1 hw h* h* h* h* h* + 1.0 1 h+ h+ h+ h+ h+ h+ + 1.0 1 dw h* h* h* h* h* + 1.0 1 c c c c c c + 1.0 1 c3 c c c c c + 1.0 1 c2 c c c c c + 1.0 1 co c c c c c + 1.0 1 c3m c c c c c + 1.0 1 c4m c c c c c + 2.0 2 coh c c c c c + 2.0 2 c3h c c c c c + 2.0 2 c4h c c c c c + 1.0 1 c1 c c c c c + 1.0 1 ca c c c c c + 1.0 1 cg c c c c c + 1.0 1 c= c= c= c= c= c= + 2.0 3 c=1 c= c=1 c= c=1 c= + 2.0 3 c=2 c= c=2 c= c=2 c= + 2.0 4 c* c* c* c* c* c* + 2.0 4 c" c* c* c* c* c* + 1.0 1 c' c' c' c' c' c' + 1.0 1 cp cp cp cp cp cp + 1.0 1 c5 cp cp cp cp cp + 1.0 1 cs cp cp cp cp cp + 1.0 1 ci cp cp cp cp cp + 1.0 1 cr cr cr cr cr cr + 1.0 1 c+ c+ c+ c+ c+ c+ + 1.0 1 c- c- c- c- c- c- + 2.0 7 ct c= ct ct ct ct + 2.0 6 ct2 c= ct2 ct2 ct2 ct2 + 1.0 1 n n n n n n + 2.0 2 n3n n n n n n + 2.0 2 n4n n n n n n + 1.0 1 na na na na na na + 1.0 1 n3m na na na na na + 1.0 1 n4m na na na na na + 1.0 1 nn nn nn nn nn nn + 1.0 1 nb nn nn nn nn nn + 1.0 1 n+ n+ n+ n+ n+ n+ + 1.0 1 n4 n+ n+ n+ n+ n+ + 1.0 1 np np np np np np + 2.0 2 npc nh nh nh nh nh + 1.0 1 nh nh nh nh nh nh + 2.0 2 nho nh nh nh nh nh + 2.0 2 nh+ nh nh+ nh nh nh + 1.0 1 nr nr nr nr nr nr + 1.0 1 n2 nr nr nr nr nr + 1.0 1 n= n= n= n= n= n= + 1.0 1 n=1 n= n=1 n= n=1 n= + 1.0 1 n=2 n= n=2 n= n=2 n= + 1.0 1 n1 nr nr nr nr nr + 1.0 1 ni nh nh nh nh nh + 2.0 5 nt n= nt nt nt nt + 1.0 10 nz n= nz nz nz nz + 1.0 1 o' o' o' o' o' o' + 1.0 1 op op op op op op + 1.0 1 o o o o o o + 1.0 1 oc o o o o o + 1.0 1 oe o o o o o + 1.0 1 o3e o o o o o + 1.0 1 o4e o o o o o + 1.0 1 o- o- o- o- o- o- + 1.0 1 o* o* o* o* o* o* + 1.0 1 oh o o o o o + 1.0 1 s s s s s s + 1.0 1 sc s s s s s + 2.0 2 s3e s s s s s + 2.0 2 s4e s s s s s + 1.0 1 s1 s s s s s + 1.0 1 sh s s s s s + 1.0 1 sp sp sp sp sp sp + 1.0 11 s' sp s' s' s' s' + 1.0 11 s- sp s- s- s- s- + 1.0 1 p p p p p p + 1.0 1 pz p p p p p + 1.0 1 f f f f f f + 1.0 1 i i i i i i + 1.0 1 cl cl cl cl cl cl + 1.0 1 br br br br br br + 1.0 1 si si si si si si + 1.0 1 sz sz sz sz sz sz + 1.0 1 nu nu nu nu nu nu + 1.0 1 Cl Cl Cl Cl Cl Cl + 1.0 1 Br Br Br Br Br Br + 1.0 1 Na Na Na Na Na Na + 1.0 1 ar ar ar ar ar ar + 2.0 9 ca+ ca+ ca+ ca+ ca+ ca+ + + + + +#auto_equivalence cff91_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 2 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 d h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hn h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 ho h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hs h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hi h* hi h_ h_ h_ h_ h_ h_ h_ + 2.0 2 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_ + 2.0 2 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 c c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 cg c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 ca c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c3 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 cn c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c2 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c1 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 co c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 2 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 2 coh c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 2 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 2 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 2 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 2 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 2 ci cp ci cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 4 c* c* c* c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 4 c" c* c* c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 2 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 2 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 2 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 2 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 2 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 2 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 2 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 7 ct c= ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 6 ct2 c= ct ct2_ c_ ct2_ c_ ct_ c_ ct_ + 2.0 2 na na na na_ n_ na_ n_ na_ n_ na_ + 2.0 2 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 2 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 2 np np np np_ n_ np_ n_ np_ n_ np_ + 2.0 2 npc nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nh nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nho nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 2 ni nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nn nn nn na_ n_ n_ n_ n_ n_ n_ + 2.0 2 nb nn nn np_ n_ n_ n_ n_ n_ n_ + 2.0 2 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 2 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 2 n n n n_ n_ n_ n_ n_ n_ n_ + 2.0 2 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 2 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 2 nr nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 2 n2 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 2 n1 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 2 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 2 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 2 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 2 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 2 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 2 o o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.0 2 oh o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 oc o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 oe o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 2 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 2 op op op op_ o_ op_ o_ o_ o_ op_ + 2.0 2 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ + 2.0 2 o- o- o- o-_ o'_ o_ o_ o_ o_ o_ + 2.0 2 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 s' s s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 2 s- s s- s-_ s'_ s_ s_ s_ s_ s_ + 2.0 2 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 2 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 2 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 sh s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.0 2 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 2 pz p p p_ p_ p_ p_ p_ p_ p_ + 2.0 2 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 2 i i i i_ f_ i_ i_ i_ i_ i_ + 2.0 2 cl cl cl cl_ f_ cl_ cl_ cl_ cl_ cl_ + 2.0 2 br br br br_ f_ br_ br_ br_ br_ br_ + 2.0 2 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 2 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_ + 2.0 2 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ + 2.0 2 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 2 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 2 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.0 2 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 2.0 9 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ + + + + + +#quartic_bond cff91 + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!---- --- ---- ---- ------- -------- --------- -------- + 1.0 1 c h 1.1010 341.0000 -691.8900 844.6000 + 1.0 1 c c 1.5330 299.6700 -501.7700 679.8100 + 1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415 + 2.0 3 c= c=1 1.3521 545.2663 -1005.6330 1225.7415 + 2.0 3 c= c=2 1.3521 545.2663 -1005.6330 1225.7415 + 1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971 + 2.0 3 c c=1 1.5060 312.3517 -582.1861 339.8971 + 2.0 3 c c=2 1.5060 312.3517 -582.1861 339.8971 + 1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621 + 2.0 3 c=1 h 1.0883 365.7679 -725.5404 781.6621 + 2.0 3 c=2 h 1.0883 365.7679 -725.5404 781.6621 + 1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142 + 1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658 + 1.0 1 c na 1.4570 365.8052 -699.6368 998.4842 + 1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056 + 1.0 1 c s 1.8230 225.2768 -327.7057 488.9722 + 1.0 1 h s 1.3261 275.1123 -531.3181 562.9630 + 1.0 1 s s 2.0559 197.6560 -196.1366 644.4103 + 1.0 4 c c* 1.5140 312.3719 -465.8290 473.8300 + 1.0 4 c* h 1.1220 304.8631 -623.3705 700.2828 + 1.0 4 c* o' 1.2160 823.7948 -1878.7940 2303.5311 + 1.0 4 c* o 1.3649 368.7309 -832.4784 1274.0231 + 1.0 1 c' o' 1.2195 820.7018 -1875.1000 2303.7600 + 1.0 1 c' n 1.4160 359.1591 -558.4730 1146.3810 + 1.0 1 c c' 1.5202 253.7067 -423.0370 396.9000 + 1.0 1 c n 1.4520 327.1657 -547.8990 526.5000 + 1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570 + 1.0 1 c' h 1.1110 325.5717 -632.1990 726.0003 + 1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345 + 1.0 1 cp h 1.0862 377.7644 -803.4526 894.3173 + 1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134 + 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437 + 1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262 + 1.1 1 hi nh 1.0053 463.9230 -1050.8070 1284.7262 + 1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909 + 1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099 + 1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090 + 1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498 + 1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655 + 1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628 + 1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671 + 1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647 + 1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000 + 1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900 + 1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200 + 1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000 + 1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500 + 1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000 + 1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000 + 1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300 + 1.1 1 nr cr 1.3200 388.0000 0.0000 0.0000 + 1.1 1 n= cr 1.2600 560.0000 0.0000 0.0000 + 2.0 3 n=1 cr 1.2600 560.0000 0.0000 0.0000 + 2.0 3 n=2 cr 1.2600 560.0000 0.0000 0.0000 + 1.1 1 n= c 1.4750 336.0000 0.0000 0.0000 + 2.0 3 n=1 c 1.4750 336.0000 0.0000 0.0000 + 2.0 3 n=2 c 1.4750 336.0000 0.0000 0.0000 + 1.1 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200 + + + +#quartic_angle cff91 + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!---- --- ---- ---- ---- -------- ------- -------- -------- + 1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318 + 1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c= c=1 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c= c=2 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=1 c= 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=2 c= 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781 + 2.0 3 c c=1 h 117.2700 30.0944 -8.0826 -8.6781 + 2.0 3 c c=2 h 117.2700 30.0944 -8.0826 -8.6781 + 1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121 + 2.0 3 c c c=1 111.7600 45.7026 -10.6396 -9.9121 + 2.0 3 c c c=2 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229 + 2.0 3 c=1 c h 110.0600 41.2784 -14.2963 5.2229 + 2.0 3 c=2 c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218 + 2.0 3 h c=1 h 115.4900 29.6363 -12.4853 -6.2218 + 2.0 3 h c=2 h 115.4900 29.6363 -12.4853 -6.2218 + 1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906 + 2.0 3 c c=1 c 121.0100 29.2704 -10.1175 -6.7906 + 2.0 3 c c=2 c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=1 c c= 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=2 c c= 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729 + 1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006 + 1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838 + 1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681 + 1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062 + 1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298 + 1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120 + 1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785 + 1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003 + 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000 + 1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687 + 1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260 + 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206 + 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204 + 1.0 1 s c s 111.5000 27.9677 0.0000 0.0000 + 1.0 1 h s s 97.2876 54.4281 0.0000 0.0000 + 1.0 1 h s h 94.3711 54.9676 0.0000 0.0000 + 1.0 4 c c c* 108.4000 43.9594 -8.3924 -9.3379 + 1.0 4 c* c h 107.8594 38.0833 -17.5074 0.0000 + 1.0 4 c c* h 106.2000 27.4878 -1.9350 14.5545 + 1.0 4 c c* o' 119.3000 65.1016 -17.9766 0.0000 + 1.0 4 h c* o' 116.5000 59.6420 -21.9179 0.0000 + 1.0 4 c c* c 110.5884 34.6214 -7.0939 -7.4032 + 1.0 4 h c* h 108.6000 40.0764 -6.8139 -8.4349 + 1.0 4 o c* o' 118.9855 98.6813 -22.2485 10.3673 + 1.0 4 c c* o 100.3182 38.8631 -3.8323 -7.9802 + 1.0 4 c* o h* 111.2537 53.5303 -11.8454 -11.5405 + 1.0 4 c* c o 106.1764 74.4143 -12.6018 -48.7850 + 1.0 4 c o c* 102.9695 38.9739 -6.2595 -8.1710 + 1.0 4 h c* o 94.5209 32.3751 -0.6174 -6.5639 + 1.0 1 n c' o' 125.5420 92.5720 -34.4800 -11.1871 + 1.0 1 c c' o' 123.1451 55.5431 -17.2123 0.1348 + 1.0 1 c c' n 116.9257 39.4193 -10.9945 -8.7733 + 1.0 1 c n c' 111.0372 31.8958 -6.6942 -6.8370 + 1.0 1 c' n h* 117.9607 37.4964 -8.1837 0.0000 + 1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000 + 1.0 1 c' c n 100.5663 52.0966 -5.2642 -10.7045 + 1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243 + 1.0 1 h c n 108.9372 57.4010 2.9374 0.0000 + 1.0 1 c c c' 108.5295 51.9747 -9.4851 -10.9985 + 1.0 1 c' c h 107.7336 40.6099 -28.8121 0.0000 + 1.0 1 h c' o' 117.8326 45.9187 -22.5264 0.0000 + 1.0 1 h c' n 110.3935 52.1647 -18.4845 0.0000 + 1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000 + 1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152 + 1.0 1 n c' n 122.5292 104.0857 -36.7315 -24.2616 + 1.0 1 c' n c' 121.9556 76.3105 -26.3166 -17.6944 + 1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000 + 1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000 + 1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000 + 1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000 + 1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000 + 1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000 + 1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000 + 1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000 + 1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000 + 1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000 + 1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000 + 1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000 + 1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000 + 1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000 + 1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000 + 1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000 + 1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000 + 1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000 + 1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000 + 1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000 + 1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000 + 1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000 + 1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000 + 1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000 + 1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000 + 1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000 + 1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000 + 1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372 + 1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000 + 1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350 + 1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667 + 1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860 + 1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000 + 1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000 + 1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694 + 1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820 + 1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070 + 1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271 + 1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380 + 1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000 + 1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000 + 1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000 + 1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000 + 1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000 + 1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000 + 1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000 + 1.1 1 cr nr h* 122.9480 40.482 -16.2028 0.0 + 1.1 1 n= cr nr 125.532 101.8765 -41.8094 0.0 + 2.0 3 n=1 cr nr 125.532 101.8765 -41.8094 0.0 + 2.0 3 n=2 cr nr 125.532 101.8765 -41.8094 0.0 + 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616 + 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000 + 1.1 1 n= c h 107.4989 62.7484 0.0000 0.0000 + 2.0 3 n=1 c h 107.4989 62.7484 0.0000 0.0000 + 2.0 3 n=2 c h 107.4989 62.7484 0.0000 0.0000 + 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000 + 1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000 + 1.3 1 c' c n+ 100.5663 52.0966 -5.2642 -10.7045 + 1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379 + 1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000 + 1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045 + 1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710 + 1.5 1 cp c cp 111.0000 44.3234 -9.4454 0.0000 + + + + +#bond-bond cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 h c h 5.3316 + 1.0 1 c c h 3.3872 + 1.0 1 c c c 0.0000 + 1.0 1 c c= c= 17.7913 + 2.0 3 c c= c=1 17.7913 + 2.0 3 c c= c=2 17.7913 + 2.0 3 c c=1 c= 17.7913 + 2.0 3 c c=1 c=1 17.7913 + 2.0 3 c c=1 c=2 17.7913 + 2.0 3 c c=2 c= 17.7913 + 2.0 3 c c=2 c=1 17.7913 + 2.0 3 c c=2 c=2 17.7913 + 1.0 1 c= c= h 10.1047 + 2.0 3 c=1 c= h 10.1047 + 2.0 3 c=2 c= h 10.1047 + 2.0 3 c= c=1 h 10.1047 + 2.0 3 c=1 c=1 h 10.1047 + 2.0 3 c=2 c=1 h 10.1047 + 2.0 3 c= c=2 h 10.1047 + 2.0 3 c=1 c=2 h 10.1047 + 2.0 3 c=2 c=2 h 10.1047 + 1.0 1 c c= h 3.4394 + 2.0 3 c c=1 h 3.4394 + 2.0 3 c c=2 h 3.4394 + 1.0 1 c c c= 7.7827 + 2.0 3 c c c=1 7.7827 + 2.0 3 c c c=2 7.7827 + 1.0 1 c= c h 9.9922 + 2.0 3 c=1 c h 9.9922 + 2.0 3 c=2 c h 9.9922 + 1.0 1 h c= h 4.8506 + 2.0 3 h c=1 h 4.8506 + 2.0 3 h c=2 h 4.8506 + 1.0 1 c c= c 3.3730 + 2.0 3 c c=1 c 3.3730 + 2.0 3 c c=2 c 3.3730 + 1.0 1 c= c c= 3.3730 + 2.0 3 c= c c=1 3.3730 + 2.0 3 c= c c=2 3.3730 + 2.0 3 c=1 c c=1 3.3730 + 2.0 3 c=2 c c=2 3.3730 + 2.0 3 c=1 c c=2 3.3730 + 1.0 1 c o c -7.1131 + 1.0 1 h c o 23.1979 + 1.0 1 c c o 11.4318 + 1.0 1 c o h* -9.6879 + 1.0 1 c na c -2.1113 + 1.0 1 c na h* -6.4168 + 1.0 1 h* na h* -1.8749 + 1.0 1 c c na 4.6217 + 1.0 1 h c na 12.4260 + 1.0 1 c s h -0.5700 + 1.0 1 c c s 10.9186 + 1.0 1 h c s 7.0463 + 1.0 1 c s c -22.3144 + 1.0 1 c s s -3.6612 + 1.0 1 s c s -22.3144 + 1.0 1 h s s -0.0556 + 1.0 1 h s h -0.9847 + 1.0 4 c c c* 16.1683 + 1.0 4 c* c h 2.2522 + 1.0 4 c c* h -6.8198 + 1.0 4 c c* o' 77.5201 + 1.0 4 h c* o' 72.7273 + 1.0 4 c c* c -7.1992 + 1.0 4 h c* h -1.1646 + 1.0 4 o c* o' 210.1813 + 1.0 4 c c* o 19.1069 + 1.0 4 c* o h* -6.2138 + 1.0 4 c* c o 6.2211 + 1.0 4 c o c* 26.1360 + 1.0 4 h c* o 33.1111 + 1.0 1 n c' o' 138.4954 + 1.0 1 c c' o' 46.0685 + 1.0 1 c c' n -6.4788 + 1.0 1 c n c' 12.1186 + 1.0 1 c' n h* -4.3126 + 1.0 1 c n h* -3.4710 + 1.0 1 c' c n -3.8353 + 1.0 1 c c n 3.5446 + 1.0 1 h c n 15.2994 + 1.0 1 c c c' 5.4199 + 1.0 1 c' c h 0.7115 + 1.0 1 h c' o' 42.1741 + 1.0 1 h c' n 2.8000 + 1.0 1 h* n h* -0.5655 + 1.0 1 c n c -1.4980 + 1.0 1 n c' n 25.9530 + 1.0 1 c' n c' 25.9530 + 1.0 1 cp cp cp 68.2856 + 1.0 1 cp cp h 1.0795 + 1.0 1 cp np cp 125.0057 + 1.0 1 cp cp np 104.8601 + 1.0 1 h cp np 11.4027 + 1.0 1 np cp np 125.0057 + 1.0 1 cp np np 140.0177 + 1.0 1 cp nh h* 0.5187 + 1.1 1 cp nh hi 0.5187 + 1.0 1 cp nh cp 97.2420 + 1.0 1 cp cp nh 70.0451 + 1.0 1 h cp nh 0.8510 + 1.0 1 nh cp np 124.5049 + 1.0 1 cp nh np 99.0082 + 1.0 1 h* nh np 2.0609 + 1.1 1 hi nh np 2.0609 + 1.0 1 cp np nh 94.4808 + 1.0 1 cp op cp 109.9080 + 1.0 1 cp cp op 80.0290 + 1.0 1 h cp op 2.1806 + 1.0 1 np cp op 139.6091 + 1.0 1 cp sp cp 4.0747 + 1.0 1 cp cp sp 72.5954 + 1.0 1 h cp sp -1.0209 + 1.0 1 np cp sp 123.7272 + 1.0 1 nh cp nh 97.2420 + 1.0 1 cp cp o 48.4754 + 1.0 1 cp o h* 20.6577 + 1.0 1 c cp cp 12.0676 + 1.0 1 cp c h 2.9168 + 1.0 1 cp cp nn 46.9513 + 1.0 1 cp nn h* 4.5393 + 1.0 1 h* nn h* -9.9447 + 1.0 1 nn cp np 99.2160 + 1.0 1 h+ n+ h+ 2.8266 + 1.0 1 c n+ h+ 8.6951 + 1.0 1 c c n+ 16.4280 + 1.0 1 h c n+ -1.4797 + 1.0 1 c n+ c 14.9590 + 1.0 1 c- c h -1.1701 + 1.0 1 c c- o- 57.8750 + 1.0 1 o- c- o- 166.5900 + 1.0 1 c c c- 16.4650 + 1.0 1 h c- o- 55.5960 + 1.0 1 c+ nr h* 15.7970 + 1.0 1 h* nr h* 1.4574 + 1.0 1 nr c+ nr 88.8170 + 1.0 1 c c nr 22.7100 + 1.0 1 h c nr 5.6638 + 1.0 1 c nr c+ 48.6960 + 1.0 1 c nr h* 12.5630 + 1.1 1 c c n= 22.7100 + 2.0 3 c c n=1 22.7100 + 2.0 3 c c n=2 22.7100 + 1.1 1 h c n= 5.6638 + 2.0 3 h c n=1 5.6638 + 2.0 3 h c n=2 5.6638 + 1.1 1 c n= cr 48.6960 + 1.1 1 cr nr h* 0.00000 + 1.1 1 n= cr nr 116.9445 + 2.0 3 n=1 cr nr 116.9445 + 2.0 3 n=2 cr nr 116.9445 + 1.1 1 nr cr nr 25.9530 + 1.2 1 h* o* h* -9.5000 + 1.3 1 c' c n+ 0.0000 + 1.3 1 c c cp 0.0000 + 1.3 1 c cp np 0.0000 + 1.3 1 c- c n 0.0000 + + + + + +#bond-angle cff91 + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 h c h 18.1030 + 1.0 1 c c h 20.7540 11.4210 + 1.0 1 c c c 8.0160 + 1.0 1 c c= c= 31.5885 24.2252 + 2.0 3 c c= c=1 31.5885 24.2252 + 2.0 3 c c= c=2 31.5885 24.2252 + 2.0 3 c c=1 c= 31.5885 24.2252 + 2.0 3 c c=1 c=1 31.5885 24.2252 + 2.0 3 c c=1 c=2 31.5885 24.2252 + 2.0 3 c c=2 c= 31.5885 24.2252 + 2.0 3 c c=2 c=1 31.5885 24.2252 + 2.0 3 c c=2 c=2 31.5885 24.2252 + 1.0 1 c= c= h 23.3588 19.0592 + 2.0 3 c=1 c= h 23.3588 19.0592 + 2.0 3 c=2 c= h 23.3588 19.0592 + 2.0 3 c= c=1 h 23.3588 19.0592 + 2.0 3 c=1 c=1 h 23.3588 19.0592 + 2.0 3 c=2 c=1 h 23.3588 19.0592 + 2.0 3 c= c=2 h 23.3588 19.0592 + 2.0 3 c=1 c=2 h 23.3588 19.0592 + 2.0 3 c=2 c=2 h 23.3588 19.0592 + 1.0 1 c c= h 17.6452 15.3492 + 2.0 3 c c=1 h 17.6452 15.3492 + 2.0 3 c c=2 h 17.6452 15.3492 + 1.0 1 c c c= 15.9818 18.9779 + 2.0 3 c c c=1 15.9818 18.9779 + 2.0 3 c c c=2 15.9818 18.9779 + 1.0 1 c= c h 20.8767 14.2741 + 2.0 3 c=1 c h 20.8767 14.2741 + 2.0 3 c=2 c h 20.8767 14.2741 + 1.0 1 h c= h 17.9795 + 2.0 3 h c=1 h 17.9795 + 2.0 3 h c=2 h 17.9795 + 1.0 1 c c= c 4.9578 + 2.0 3 c c=1 c 4.9578 + 2.0 3 c c=2 c 4.9578 + 1.0 1 c= c c= 8.2266 + 2.0 3 c= c c=1 8.2266 8.2266 + 2.0 3 c= c c=2 8.2266 8.2266 + 2.0 3 c=1 c c=1 8.2266 + 2.0 3 c=2 c c=2 8.2266 + 2.0 3 c=1 c c=2 8.2266 8.2266 + 1.0 1 c o c -2.8112 + 1.0 1 h c o 4.6189 55.3270 + 1.0 1 c c o 2.6868 20.4033 + 1.0 1 c o h* 28.5800 18.9277 + 1.0 1 c na c -7.2229 + 1.0 1 c na h* 31.8096 20.5799 + 1.0 1 h* na h* 28.0322 + 1.0 1 c c na 6.0876 16.5702 + 1.0 1 h c na 13.4582 42.4332 + 1.0 1 c s h 10.7325 5.1221 + 1.0 1 c c s -3.5621 22.3865 + 1.0 1 h c s 9.3225 44.9874 + 1.0 1 c s c -13.0015 + 1.0 1 c s s -5.3481 13.1766 + 1.0 1 s c s -20.1517 + 1.0 1 h s s -4.4794 15.8741 + 1.0 1 h s h 7.8128 + 1.0 4 c c c* 17.6996 13.7504 + 1.0 4 c* c h 15.5988 14.6287 + 1.0 4 c c* h 10.1404 4.8798 + 1.0 4 c c* o' 31.8455 46.6613 + 1.0 4 h c* o' 12.4733 63.9355 + 1.0 4 c c* c 13.7595 + 1.0 4 h c* h 9.2776 + 1.0 4 o c* o' 57.0987 79.4497 + 1.0 4 c c* o 1.3435 4.6978 + 1.0 4 c* o h* 29.8208 22.5219 + 1.0 4 c* c o -12.1485 6.5577 + 1.0 4 c o c* -16.6748 21.5366 + 1.0 4 h c* o 7.7210 19.8871 + 1.0 1 n c' o' 62.7124 52.4045 + 1.0 1 c c' o' 34.9982 37.1298 + 1.0 1 c c' n 25.3712 6.0803 + 1.0 1 c n c' 3.7812 14.8633 + 1.0 1 c' n h* 29.5743 10.8422 + 1.0 1 c n h* 11.8828 5.9339 + 1.0 1 c' c n -5.1640 17.3942 + 1.0 1 c c n -5.4790 4.6031 + 1.0 1 h c n 10.6917 34.8907 + 1.0 1 c c c' 18.1678 15.8758 + 1.0 1 c' c h 12.4632 9.1765 + 1.0 1 h c' o' 15.2461 49.0551 + 1.0 1 h c' n 22.3253 31.3099 + 1.0 1 h* n h* 19.8125 + 1.0 1 c n c -2.0497 + 1.0 1 n c' n 68.0739 + 1.0 1 c' n c' 20.0533 + 1.0 1 cp cp cp 28.8708 + 1.0 1 cp cp h 20.0033 24.2183 + 1.0 1 cp np cp 111.2194 + 1.0 1 cp cp np 42.9246 93.4857 + 1.0 1 h cp np 19.5506 39.7430 + 1.0 1 np cp np 88.0095 + 1.0 1 cp np np 125.6977 126.6400 + 1.0 1 cp nh h* 7.7413 4.8660 + 1.1 1 cp nh hi 7.7413 4.8660 + 1.0 1 cp nh cp 113.4930 + 1.0 1 cp cp nh 64.0522 87.1000 + 1.0 1 h cp nh 20.9885 28.2335 + 1.0 1 nh cp np 105.2357 135.8199 + 1.0 1 cp nh np 128.9399 188.5399 + 1.0 1 h* nh np -0.5376 13.6130 + 1.1 1 hi nh np -0.5376 13.6130 + 1.0 1 cp np nh 139.9650 204.4943 + 1.0 1 cp op cp 222.4125 + 1.0 1 cp cp op 97.6770 187.8282 + 1.0 1 h cp op 18.9548 46.0338 + 1.0 1 np cp op 157.6130 201.2784 + 1.0 1 cp sp cp 187.8084 + 1.0 1 cp cp sp 98.2635 135.6617 + 1.0 1 h cp sp 19.9829 21.5045 + 1.0 1 np cp sp 158.8190 146.3903 + 1.0 1 nh cp nh 143.5717 + 1.0 1 cp cp o 58.4790 107.6806 + 1.0 1 cp o h* 53.8614 23.9224 + 1.0 1 c cp cp 47.0579 31.0771 + 1.0 1 cp c h 26.4608 11.7717 + 1.0 1 cp cp nn 39.4040 73.6548 + 1.0 1 cp nn h* 38.5704 16.5524 + 1.0 1 h* nn h* 17.1597 + 1.0 1 nn cp np 78.2291 53.0190 + 1.0 1 h+ n+ h+ 10.1080 + 1.0 1 c n+ h+ 27.8810 6.2182 + 1.0 1 c c n+ 14.0620 49.7730 + 1.0 1 h c n+ 15.8820 50.0180 + 1.0 1 c n+ c 23.0930 + 1.0 1 c- c h 11.8650 14.9650 + 1.0 1 c c- o- 51.5840 62.0560 + 1.0 1 o- c- o- 73.3500 + 1.0 1 c c c- 23.0840 19.1590 + 1.0 1 h c- o- 36.5860 60.2920 + 1.0 1 c+ nr h* 27.0330 7.9962 + 1.0 1 h* nr h* 8.4895 + 1.0 1 nr c+ nr 60.9880 + 1.0 1 c c nr 19.2440 59.4220 + 1.0 1 h c nr 6.4066 46.3730 + 1.0 1 c nr c+ 5.7957 39.5260 + 1.0 1 c nr h* 18.4860 7.8369 + 1.1 1 c c n= 19.2440 59.4220 + 2.0 3 c c n=1 19.2440 59.4220 + 2.0 3 c c n=2 19.2440 59.4220 + 1.1 1 h c n= 6.4066 46.3730 + 2.0 3 h c n=1 6.4066 46.3730 + 2.0 3 h c n=2 6.4066 46.3730 + 1.1 1 c n= cr 5.7957 39.5260 + 2.0 3 c n=1 cr 5.7957 39.5260 + 2.0 3 c n=2 cr 5.7957 39.5260 + 1.1 1 cr nr h* 24.8312 15.0778 + 1.1 1 n= cr nr 76.1093 72.8758 + 2.0 3 n=1 cr nr 76.1093 72.8758 + 2.0 3 n=2 cr nr 76.1093 72.8758 + 1.1 1 nr cr nr 68.0739 + 1.2 1 h* o* h* 22.3500 + 1.3 1 c' c n+ 0.0000 0.0000 + 1.3 1 c c cp 0.0000 0.0000 + 1.3 1 c cp np 0.0000 0.0000 + 1.3 1 c- c n 0.0000 0.0000 + + + +#torsion_3 cff91 + +> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ + 1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0 + 1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0 + 1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0 + 1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 2.0 3 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 2.0 3 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c=1 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c=2 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 2.0 3 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 2.0 3 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 2.0 3 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 2.0 3 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 2.0 3 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 2.0 3 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 2.0 3 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 2.0 3 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 2.0 3 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 2.0 3 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 2.0 3 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 2.0 3 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 2.0 3 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 2.0 3 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=1 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=2 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=2 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.2836 0.0 + 1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0 + 1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0 + 1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0 + 1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0 + 1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0 + 1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0 + 1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0 + 1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0 + 1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0 + 1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0 + 1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0 + 1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0 + 1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0 + 1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0 + 1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0 + 1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0 + 1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0 + 1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0 + 1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0 + 1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0 + 1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0 + 1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0 + 1.0 4 c c c c* 0.0929 0.0 0.0689 0.0 -0.2466 0.0 + 1.0 4 c* c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0 + 1.0 4 c c c* h 0.3055 0.0 0.6703 0.0 -0.2816 0.0 + 1.0 4 c c c* o' 0.6989 0.0 1.2089 0.0 -0.0445 0.0 + 1.0 4 h c c* h -0.5265 0.0 0.3627 0.0 -0.1792 0.0 + 1.0 4 h c c* o' -0.9975 0.0 0.9060 0.0 -0.0195 0.0 + 1.0 4 c c c* c 0.2904 0.0 1.0177 0.0 -0.1085 0.0 + 1.0 4 h c c* c -0.4768 0.0 0.6051 0.0 -0.1205 0.0 + 1.0 4 c* c c c* -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 1.0 4 h c c* o -0.6359 0.0 1.4807 0.0 -0.0438 0.0 + 1.0 4 o' c* o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0 + 1.0 4 c c* o h* -2.9126 0.0 1.0199 0.0 -0.2077 0.0 + 1.0 4 o c c* o' 0.6444 0.0 0.7897 0.0 1.0604 0.0 + 1.0 4 o' c* o c 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 1.0 4 h c o c* 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 4 c c* o c -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 1.0 4 c c c* o 1.8341 0.0 2.0603 0.0 -0.0195 0.0 + 1.0 4 c c o c* 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 4 h c* o c -0.9993 0.0 0.2131 0.0 -0.4274 0.0 + 1.0 4 c* c o c* -1.8534 0.0 0.1981 0.0 0.2423 0.0 + 1.0 4 o c c* h -0.0390 0.0 1.4052 0.0 0.0757 0.0 + 1.0 4 h c* o h* -1.4540 0.0 0.8387 0.0 -0.4912 0.0 + 1.0 4 c* c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.0 1 o' c' n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0 + 1.0 1 o' c' n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0 + 1.0 1 c c' n c -0.7532 0.0 2.7392 0.0 0.0907 0.0 + 1.0 1 c c' n h* -0.8236 0.0 2.1467 0.0 -0.2142 0.0 + 1.0 1 h c c' o' -0.1804 0.0 0.0012 0.0 0.0371 0.0 + 1.0 1 h c c' n 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 + 1.0 1 c' c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.0 1 c c n c' 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.0 1 h c n c' 0.0219 0.0 -0.0260 0.0 0.0714 0.0 + 1.0 1 c' c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0 + 1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0 + 1.0 1 n c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.0 1 n c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.0 1 c c c' o' 0.0442 0.0 0.0292 0.0 0.0562 0.0 + 1.0 1 c c c' n -0.0368 0.0 0.0389 0.0 -0.0529 0.0 + 1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c' c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 h c' n c 0.3345 0.0 2.5838 0.0 -0.4006 0.0 + 1.0 1 h c' n h* -0.0078 0.0 2.6186 0.0 -0.0900 0.0 + 1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0 + 1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0 + 1.0 1 c' c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c' c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c' c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0 + 1.0 1 n c' n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.0 1 o' c' n c' -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 1 h c' n c' 0.1907 0.0 1.1212 0.0 0.0426 0.0 + 1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0 + 1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0 + 1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0 + 1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0 + 1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0 + 1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0 + 1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0 + 1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0 + 1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0 + 1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0 + 1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0 + 1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0 + 1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0 + 1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0 + 1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0 + 1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0 + 1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0 + 1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0 + 1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0 + 1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0 + 1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0 + 1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0 + 1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0 + 1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0 + 1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0 + 1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0 + 1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0 + 1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0 + 1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0 + 1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0 + 1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0 + 1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0 + 1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0 + 1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0 + 1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0 + 1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0 + 1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0 + 1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0 + 1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0 + 1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0 + 1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0 + 1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0 + 1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0 + 1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0 + 1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0 + 1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0 + 1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0 + 1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0 + 1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0 + 1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0 + 1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0 + 1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0 + 1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0 + 1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0 + 1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0 + 1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0 + 1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0 + 1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0 + 1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0 + 1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0 + 1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0 + 1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0 + 1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0 + 1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0 + 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 2.0 3 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 2.0 3 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 1.1 1 c n= cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 2.0 3 c n=1 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 2.0 3 c n=2 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 2.0 3 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 2.0 3 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 2.0 3 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 2.0 3 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.1 1 h* nr cr n= -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 2.0 3 h* nr cr n=1 -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 2.0 3 h* nr cr n=2 -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 n= c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.0 3 n=1 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.0 3 n=2 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 1.3 1 c' c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 4 c* c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 1 n+ c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.3 1 c' c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.3 1 c- c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 n+ c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.3 1 c' c c c- 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 s c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c' c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c' c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.3 4 c* c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 4 c* c c c' -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.4 1 cp cp o c 0.0000 0.0 1.8000 0.0 0.0000 0.0 + 1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + + + +#angle-angle-torsion_1 cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0)) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 h c c h -12.5640 + 1.0 1 c c c h -16.1640 + 1.0 1 c c c c -22.0450 + 1.0 1 c c= c= c -5.5205 + 2.0 3 c c= c=1 c -5.5205 + 2.0 3 c c= c=2 c -5.5205 + 1.0 1 c c= c= h -7.6912 + 2.0 3 c c= c=1 h -7.6912 + 2.0 3 c c= c=2 h -7.6912 + 2.0 3 c c=1 c= h -7.6912 + 2.0 3 c c=1 c=1 h -7.6912 + 2.0 3 c c=1 c=2 h -7.6912 + 2.0 3 c c=2 c= h -7.6912 + 2.0 3 c c=2 c=1 h -7.6912 + 2.0 3 c c=2 c=2 h -7.6912 + 1.0 1 h c= c= h -7.0058 + 2.0 3 h c= c=1 h -7.0058 + 2.0 3 h c= c=2 h -7.0058 + 1.0 1 c c c= c= -20.3707 + 2.0 3 c c c= c=1 -20.3707 + 2.0 3 c c c= c=2 -20.3707 + 2.0 3 c c c=1 c= -20.3707 + 2.0 3 c c c=1 c=1 -20.3707 + 2.0 3 c c c=1 c=2 -20.3707 + 2.0 3 c c c=2 c= -20.3707 + 2.0 3 c c c=2 c=1 -20.3707 + 2.0 3 c c c=2 c=2 -20.3707 + 1.0 1 h c c= c= -13.6826 + 2.0 3 h c c= c=1 -13.6826 + 2.0 3 h c c= c=2 -13.6826 + 2.0 3 h c c=1 c= -13.6826 + 2.0 3 h c c=1 c=1 -13.6826 + 2.0 3 h c c=1 c=2 -13.6826 + 2.0 3 h c c=2 c= -13.6826 + 2.0 3 h c c=2 c=1 -13.6826 + 2.0 3 h c c=2 c=2 -13.6826 + 1.0 1 c c c= h -16.8993 + 2.0 3 c c c=1 h -16.8993 + 2.0 3 c c c=2 h -16.8993 + 1.0 1 h c c= h -10.9512 + 2.0 3 h c c=1 h -10.9512 + 2.0 3 h c c=2 h -10.9512 + 1.0 1 c c c c= -27.9127 + 2.0 3 c c c c=1 -27.9127 + 2.0 3 c c c c=2 -27.9127 + 1.0 1 c= c c h -18.3717 + 2.0 3 c=1 c c h -18.3717 + 2.0 3 c=2 c c h -18.3717 + 1.0 1 h c c= c -12.8653 + 2.0 3 h c c=1 c -12.8653 + 2.0 3 h c c=2 c -12.8653 + 1.0 1 c c c= c -2.1072 + 2.0 3 c c c=1 c -2.1072 + 2.0 3 c c c=2 c -2.1072 + 1.0 1 c= c c= c= -20.1370 + 2.0 3 c= c c=1 c= -20.1370 + 2.0 3 c= c c=2 c= -20.1370 + 2.0 3 c= c c= c=1 -20.1370 + 2.0 3 c= c c=1 c=1 -20.1370 + 2.0 3 c= c c=2 c=1 -20.1370 + 2.0 3 c= c c= c=2 -20.1370 + 2.0 3 c= c c=1 c=2 -20.1370 + 2.0 3 c= c c=2 c=2 -20.1370 + 2.0 3 c=1 c c= c= -20.1370 + 2.0 3 c=1 c c=1 c= -20.1370 + 2.0 3 c=1 c c=2 c= -20.1370 + 2.0 3 c=1 c c= c=1 -20.1370 + 2.0 3 c=1 c c=1 c=1 -20.1370 + 2.0 3 c=1 c c=2 c=1 -20.1370 + 2.0 3 c=1 c c= c=2 -20.1370 + 2.0 3 c=1 c c=1 c=2 -20.1370 + 2.0 3 c=1 c c=2 c=2 -20.1370 + 2.0 3 c=2 c c= c= -20.1370 + 2.0 3 c=2 c c=1 c= -20.1370 + 2.0 3 c=2 c c=2 c= -20.1370 + 2.0 3 c=2 c c= c=1 -20.1370 + 2.0 3 c=2 c c=1 c=1 -20.1370 + 2.0 3 c=2 c c=2 c=1 -20.1370 + 2.0 3 c=2 c c= c=2 -20.1370 + 2.0 3 c=2 c c=1 c=2 -20.1370 + 2.0 3 c=2 c c=2 c=2 -20.1370 + 1.0 1 c= c c= h -8.3551 + 2.0 3 c=1 c c= h -8.3551 + 2.0 3 c=2 c c= h -8.3551 + 2.0 3 c= c c=1 h -8.3551 + 2.0 3 c=1 c c=1 h -8.3551 + 2.0 3 c=2 c c=1 h -8.3551 + 2.0 3 c= c c=2 h -8.3551 + 2.0 3 c=1 c c=2 h -8.3551 + 2.0 3 c=2 c c=2 h -8.3551 + 1.0 1 c= c c c= -9.6558 + 2.0 3 c=1 c c c= -9.6558 + 2.0 3 c=2 c c c= -9.6558 + 2.0 3 c=1 c c c=1 -9.6558 + 2.0 3 c=2 c c c=2 -9.6558 + 2.0 3 c=1 c c c=2 -9.6558 + 1.0 1 h c o c -16.4438 + 1.0 1 c c o c -19.0059 + 1.0 1 h c c o -20.2006 + 1.0 1 c c c o -29.0420 + 1.0 1 o c c o -14.0484 + 1.0 1 h c o h* -10.5093 + 1.0 1 c c o h* -12.1038 + 1.0 1 h c na c -12.5567 + 1.0 1 h c na h* -10.4258 + 1.0 1 c c na h* -7.5499 + 1.0 1 c c na c -24.3818 + 1.0 1 h c c na -15.7572 + 1.0 1 c c c na -27.3953 + 1.0 1 na c c na -11.2307 + 1.0 1 c c s h -28.1728 + 1.0 1 h c s h -18.6334 + 1.0 1 s c c s -13.9674 + 1.0 1 h c c s -13.1026 + 1.0 1 c c s c -32.8949 + 1.0 1 h c s c -26.4900 + 1.0 1 c s s c -16.7205 + 1.0 1 c c s s -24.3566 + 1.0 1 h c s s -19.9315 + 1.0 1 s c s c -16.2487 + 1.0 1 c c c s -26.7100 + 1.0 1 c s s h -28.2282 + 1.0 1 h s s h -20.9653 + 1.0 1 s c s h -7.5707 + 1.0 4 c c c c* -20.3304 + 1.0 4 c* c c h -14.3155 + 1.0 4 c c c* h -9.8926 + 1.0 4 c c c* o' -24.7000 + 1.0 4 h c c* h -9.3256 + 1.0 4 h c c* o' -23.1923 + 1.0 4 c c c* c -10.3309 + 1.0 4 h c c* c -12.8684 + 1.0 4 c* c c c* -4.2783 + 1.0 4 h c c* o -13.9734 + 1.0 4 o' c* o h* -16.1882 + 1.0 4 c c* o h* -10.5663 + 1.0 4 o c c* o' -23.6140 + 1.0 4 o' c* o c -32.9368 + 1.0 4 h c o c* -13.1500 + 1.0 4 c c* o c -12.2070 + 1.0 4 c c c* o -0.8819 + 1.0 4 c c o c* -15.7082 + 1.0 4 h c* o c -9.5860 + 1.0 4 c* c o c* -4.2319 + 1.0 4 o c c* h -2.0131 + 1.0 4 h c* o h* -6.2388 + 1.0 4 c* c c o -32.4436 + 1.0 1 o' c' n c -15.5547 + 1.0 1 o' c' n h* -7.3186 + 1.0 1 c c' n c -6.5335 + 1.0 1 c c' n h* -1.3234 + 1.0 1 h c c' o' -15.3496 + 1.0 1 h c c' n -12.2417 + 1.0 1 c' c n c' -9.2222 + 1.0 1 c c n c' -7.4314 + 1.0 1 h c n c' -8.1335 + 1.0 1 c' c n h* -0.9915 + 1.0 1 c c n h* -4.6337 + 1.0 1 h c n h* -6.6590 + 1.0 1 n c c' o' -6.5339 + 1.0 1 n c c' n -1.7888 + 1.0 1 c c c' o' -8.0190 + 1.0 1 c c c' n -5.4514 + 1.0 1 h c c n -12.7974 + 1.0 1 c' c c h -5.3624 + 1.0 1 h c' n c -5.5930 + 1.0 1 h c' n h* -5.3514 + 1.0 1 c c c n -1.0631 + 1.0 1 c c c c' -0.3801 + 1.0 1 c c n c -1.7549 + 1.0 1 h c n c -12.2367 + 1.0 1 c' c c c' 0.1398 + 1.0 1 c' c c n 0.3510 + 1.0 1 c' c n c 0.1586 + 1.0 1 n c' n h* -1.5159 + 1.0 1 o' c' n c' -3.3556 + 1.0 1 h c' n c' -0.7515 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp h -4.8141 + 1.0 1 h cp cp h 0.3598 + 1.0 1 cp cp np cp 0.0000 + 1.0 1 h cp np cp -8.7021 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 h cp cp np -7.3709 + 1.0 1 np cp np cp 0.0000 + 1.0 1 np cp cp np 0.0000 + 1.0 1 cp np np cp 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.0 1 h cp np np -8.7693 + 1.0 1 cp cp nh h* 0.1778 + 1.0 1 h cp nh h* -1.9416 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 h cp nh cp -2.3617 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 h cp cp nh -1.3637 + 1.0 1 np cp nh cp 0.0000 + 1.0 1 np cp nh h* -5.3541 + 1.0 1 nh cp np cp 0.0000 + 1.0 1 nh cp cp np 0.0000 + 1.0 1 cp nh np cp 0.0000 + 1.0 1 h* nh np cp 5.3945 + 1.0 1 cp cp nh np 0.0000 + 1.0 1 h cp nh np 9.7176 + 1.0 1 cp cp np nh 0.0000 + 1.0 1 h cp np nh -8.1940 + 1.0 1 cp cp op cp 0.0000 + 1.0 1 h cp op cp -13.3085 + 1.0 1 cp cp cp op 0.0000 + 1.0 1 h cp cp op -6.0317 + 1.0 1 np cp op cp 0.0000 + 1.0 1 op cp np cp 0.0000 + 1.0 1 np cp cp op 0.0000 + 1.0 1 op cp np np 0.0000 + 1.0 1 cp cp sp cp 0.0000 + 1.0 1 h cp sp cp -12.4136 + 1.0 1 cp cp cp sp 0.0000 + 1.0 1 h cp cp sp -8.2210 + 1.0 1 np cp sp cp 0.0000 + 1.0 1 sp cp np cp 0.0000 + 1.0 1 np cp cp sp 0.0000 + 1.0 1 sp cp np np 0.0000 + 1.0 1 nh cp nh cp 0.0000 + 1.0 1 nh cp nh h* -0.3671 + 1.0 1 nh cp cp nh 0.0000 + 1.0 1 cp cp cp o -21.0247 + 1.0 1 h cp cp o 4.2296 + 1.0 1 cp cp o h* -4.6072 + 1.0 1 c cp cp cp -14.4097 + 1.0 1 c cp cp h 4.4444 + 1.0 1 h c cp cp -5.8888 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 h cp cp nn 0.0000 + 1.0 1 cp cp nn h* -7.1755 + 1.0 1 nn cp np cp 0.0000 + 1.0 1 np cp nn h* -8.0600 + 1.0 1 c c n+ h+ -15.9511 + 1.0 1 h c n+ h+ -9.0674 + 1.0 1 c c c n+ -41.0718 + 1.0 1 h c c n+ -18.9263 + 1.0 1 h c n+ c -14.0443 + 1.0 1 c c n+ c -18.1594 + 1.0 1 h c c- o- -19.4570 + 1.0 1 c c c c- -34.6290 + 1.0 1 c- c c h -15.6070 + 1.0 1 c c c- o- -28.7420 + 1.0 1 nr c+ nr h* -4.4896 + 1.0 1 h c c nr -27.5064 + 1.0 1 c c nr c+ -28.6245 + 1.0 1 c c nr h* -8.8981 + 1.0 1 h c nr c+ -8.0135 + 1.0 1 h c nr h* -9.6278 + 1.0 1 nr c+ nr c -14.5350 + 1.1 1 n= cr nr h* -4.4896 + 2.0 3 n=1 cr nr h* -4.4896 + 2.0 3 n=2 cr nr h* -4.4896 + 1.1 1 h c c n= -27.5064 + 2.0 3 h c c n=1 -27.5064 + 2.0 3 h c c n=2 -27.5064 + 1.1 1 c c n= cr -28.6245 + 2.0 3 c c n=1 cr -28.6245 + 2.0 3 c c n=2 cr -28.6245 + 1.1 1 h c n= cr -8.0135 + 2.0 3 h c n=1 cr -8.0135 + 2.0 3 h c n=2 cr -8.0135 + 1.1 1 nr cr n= c -14.5350 + 2.0 3 nr cr n=1 c -14.5350 + 2.0 3 nr cr n=2 c -14.5350 + 1.1 1 c c c n= 0.00000 + 2.0 3 c c c n=1 0.00000 + 2.0 3 c c c n=2 0.00000 + 1.3 1 c' c n+ h+ 0.00000 + 1.3 4 c* c n+ h+ 0.00000 + 1.3 1 n+ c c' o' 0.00000 + 1.3 1 n c c o 0.00000 + 1.3 1 cp c c n 0.00000 + 1.3 1 cp c c h 0.00000 + 1.3 1 c' c c cp 0.00000 + 1.3 1 c c cp cp 0.00000 + 1.3 1 c c cp np 0.00000 + 1.3 1 h c cp np 0.00000 + 1.3 1 c cp cp nh 0.00000 + 1.3 1 c cp np cp 0.00000 + 1.3 1 c- c n c' 0.00000 + 1.3 1 c- c n h* 0.00000 + 1.3 1 n c c- o- 0.00000 + 1.3 1 c- c c cp 0.00000 + 1.3 1 n+ c c' n 0.00000 + 1.3 1 c' c c c- 0.00000 + 1.3 1 s c c n 0.00000 + 1.3 1 c' c c s 0.00000 + 1.3 1 c- c c n 0.00000 + 1.3 1 c' c c o 0.00000 + 1.3 4 c* c c n 0.00000 + 1.3 4 c* c c c' 0.00000 + + + + + + + +#end_bond-torsion_3 cff91 + +> E = (R - R0) * SUM { V(n) * cos[n*phi] } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 h c c h 0.2130 0.3120 0.0777 + 1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 c c c c -0.0732 0.0000 0.0000 + 1.0 1 c c= c= c -0.5916 0.0000 -0.5440 + 2.0 3 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 2.0 3 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=1 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=2 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=2 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c= h 0.7129 0.5161 0.0000 + 2.0 3 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 2.0 3 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 2.0 3 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 2.0 3 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 2.0 3 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 2.0 3 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 2.0 3 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 2.0 3 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 2.0 3 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 2.0 3 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 2.0 3 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 2.0 3 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 2.0 3 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 2.0 3 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 2.0 3 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c= c c c= 1.0166 0.0000 0.0446 + 2.0 3 c=1 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 2.0 3 c=2 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 2.0 3 c=1 c c c=1 1.0166 0.0000 0.0446 + 2.0 3 c=2 c c c=2 1.0166 0.0000 0.0446 + 2.0 3 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 1 o c c o 1.0165 0.7553 -0.4609 + 1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 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0.0000 -0.5835 1.1220 0.3978 + 1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000 + 1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000 + 1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000 + 1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000 + 1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000 + 1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c n= cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c n=1 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c n=2 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + + + +#middle_bond-torsion_3 cff91 + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- -------- ------- ------- + 1.0 1 h c c h -14.2610 -0.5322 -0.4864 + 1.0 1 c c c h -14.8790 -3.6581 -0.3138 + 1.0 1 c c c c -17.7870 -7.1877 0.0000 + 1.0 1 c c= c= c -0.1899 5.5768 0.0000 + 2.0 3 c c= c=1 c -0.1899 5.5768 0.0000 + 2.0 3 c c= c=2 c -0.1899 5.5768 0.0000 + 1.0 1 c c= c= h 1.1220 6.0669 0.0000 + 2.0 3 c c= c=1 h 1.1220 6.0669 0.0000 + 2.0 3 c c= c=2 h 1.1220 6.0669 0.0000 + 2.0 3 c c=1 c= h 1.1220 6.0669 0.0000 + 2.0 3 c c=1 c=1 h 1.1220 6.0669 0.0000 + 2.0 3 c c=1 c=2 h 1.1220 6.0669 0.0000 + 2.0 3 c c=2 c= h 1.1220 6.0669 0.0000 + 2.0 3 c c=2 c=1 h 1.1220 6.0669 0.0000 + 2.0 3 c c=2 c=2 h 1.1220 6.0669 0.0000 + 1.0 1 h c= c= h 0.8558 6.3911 0.0000 + 2.0 3 h c= c=1 h 0.8558 6.3911 0.0000 + 2.0 3 h c= c=2 h 0.8558 6.3911 0.0000 + 1.0 1 c c c= c= -2.1444 0.0000 -0.1038 + 2.0 3 c c c=1 c= -2.1444 0.0000 -0.1038 + 2.0 3 c c c=2 c= -2.1444 0.0000 -0.1038 + 2.0 3 c c c= c=1 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=1 c=1 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=2 c=1 -2.1444 0.0000 -0.1038 + 2.0 3 c c c= c=2 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=1 c=2 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=2 c=2 -2.1444 0.0000 -0.1038 + 1.0 1 h c c= c= -1.5727 0.0000 0.6565 + 2.0 3 h c c=1 c= -1.5727 0.0000 0.6565 + 2.0 3 h c c=2 c= -1.5727 0.0000 0.6565 + 2.0 3 h c c= c=1 -1.5727 0.0000 0.6565 + 2.0 3 h c c=1 c=1 -1.5727 0.0000 0.6565 + 2.0 3 h c c=2 c=1 -1.5727 0.0000 0.6565 + 2.0 3 h c c= c=2 -1.5727 0.0000 0.6565 + 2.0 3 h c c=1 c=2 -1.5727 0.0000 0.6565 + 2.0 3 h c c=2 c=2 -1.5727 0.0000 0.6565 + 1.0 1 c c c= h 1.2814 0.0000 -1.1022 + 2.0 3 c c c=1 h 1.2814 0.0000 -1.1022 + 2.0 3 c c c=2 h 1.2814 0.0000 -1.1022 + 1.0 1 h c c= h 1.8730 0.0000 -0.3702 + 2.0 3 h c c=1 h 1.8730 0.0000 -0.3702 + 2.0 3 h c c=2 h 1.8730 0.0000 -0.3702 + 1.0 1 c c c c= -2.2408 0.0000 -5.4870 + 2.0 3 c c c c=1 -2.2408 0.0000 -5.4870 + 2.0 3 c c c c=2 -2.2408 0.0000 -5.4870 + 1.0 1 c= c c h -5.0113 0.0000 0.5895 + 2.0 3 c=1 c c h -5.0113 0.0000 0.5895 + 2.0 3 c=2 c c h -5.0113 0.0000 0.5895 + 1.0 1 h c c= c 1.8427 0.0000 -0.2743 + 2.0 3 h c c=1 c 1.8427 0.0000 -0.2743 + 2.0 3 h c c=2 c 1.8427 0.0000 -0.2743 + 1.0 1 c c c= c 0.5332 0.0000 -3.2287 + 2.0 3 c c c=1 c 0.5332 0.0000 -3.2287 + 2.0 3 c c c=2 c 0.5332 0.0000 -3.2287 + 1.0 1 c= c c= c= -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=1 c= -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=2 c= -1.6681 0.0000 -0.9939 + 2.0 3 c= c c= c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=1 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=2 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c= c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=1 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=2 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c= c= -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=1 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=2 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c= c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c= c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c= c= -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=1 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=2 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c= c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c= c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= h 2.9454 0.0000 -0.2084 + 2.0 3 c= c c=1 h 2.9454 0.0000 -0.2084 + 2.0 3 c= c c=2 h 2.9454 0.0000 -0.2084 + 2.0 3 c=1 c c= h 2.9454 0.0000 -0.2084 + 2.0 3 c=1 c c=1 h 2.9454 0.0000 -0.2084 + 2.0 3 c=1 c c=2 h 2.9454 0.0000 -0.2084 + 2.0 3 c=2 c c= h 2.9454 0.0000 -0.2084 + 2.0 3 c=2 c c=1 h 2.9454 0.0000 -0.2084 + 2.0 3 c=2 c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 c= c c c= -0.3546 0.0000 0.0483 + 2.0 3 c=1 c c c= -0.3546 0.0000 0.0483 + 2.0 3 c=2 c c c= -0.3546 0.0000 0.0483 + 2.0 3 c=1 c c c=1 -0.3546 0.0000 0.0483 + 2.0 3 c=2 c c c=2 -0.3546 0.0000 0.0483 + 2.0 3 c=1 c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 h c o c -6.8007 -4.6546 -1.4101 + 1.0 1 c c o c -5.9288 -2.7007 -0.3175 + 1.0 1 h c c o -16.7975 -1.2296 -0.2750 + 1.0 1 c c c o -21.8842 -7.6764 -0.6868 + 1.0 1 o c c o -17.2585 -3.6157 -0.8364 + 1.0 1 h c o h* 0.0000 0.9241 -0.5889 + 1.0 1 c c o h* 1.2472 0.0000 0.7485 + 1.0 1 h c na c -6.4529 -6.8122 -1.1632 + 1.0 1 h c na h* -3.4611 1.6996 -0.6007 + 1.0 1 c c na h* -2.2208 0.5479 -0.3527 + 1.0 1 c c na c -8.0036 -7.7321 -3.0640 + 1.0 1 h c c na -10.4959 -0.7647 -0.0545 + 1.0 1 c c c na -15.4174 -7.3055 -1.0749 + 1.0 1 na c c na -3.3497 1.0143 -3.0062 + 1.0 1 c c s h 0.5020 -1.0204 -0.9177 + 1.0 1 h c s h -0.3729 0.5373 -0.7035 + 1.0 1 s c c s 1.7001 -3.3479 -0.8067 + 1.0 1 h c c s -5.7537 -2.0104 0.2813 + 1.0 1 c c s c -2.5172 -2.0107 -2.8547 + 1.0 1 h c s c -0.6955 -2.9427 -1.2372 + 1.0 1 c s s c -0.2540 -4.3405 -0.5273 + 1.0 1 c c s s -0.3126 -0.7601 -0.9170 + 1.0 1 h c s s -0.2656 -2.0225 -0.6959 + 1.0 1 s c s c 1.0855 -2.3500 0.7030 + 1.0 1 c c c s -4.2593 -5.6468 -3.3835 + 1.0 1 c s s h -0.3517 -5.2531 -0.0775 + 1.0 1 h s s h -0.7575 -5.2517 -0.6380 + 1.0 1 s c s h 0.4519 -0.5196 0.2959 + 1.0 4 c c c c* -11.4432 -4.0489 -1.6027 + 1.0 4 c* c c h -10.0179 -2.8145 0.1665 + 1.0 4 c c c* h -21.9419 -7.2083 -2.8155 + 1.0 4 c c c* o' -24.0688 11.6419 -2.4192 + 1.0 4 h c c* h -15.5201 -4.9674 0.8183 + 1.0 4 h c c* o' -17.9965 9.9861 1.0989 + 1.0 4 c c c* c -23.1690 -7.7081 -2.7448 + 1.0 4 h c c* c -16.9266 -6.1382 0.9282 + 1.0 4 c* c c c* -1.9504 -1.9061 1.9001 + 1.0 4 h c c* o -13.7686 -2.5959 1.1934 + 1.0 4 o' c* o h* 5.2742 3.3850 -7.9263 + 1.0 4 c c* o h* 2.1452 0.5482 -2.3693 + 1.0 4 o c c* o' -5.3484 7.4360 -6.7454 + 1.0 4 o' c* o c 0.4552 7.3091 0.2842 + 1.0 4 h c o c* 7.7147 4.2557 -1.0118 + 1.0 4 c c* o c 1.3445 3.5515 -4.9202 + 1.0 4 c c c* o -17.3280 -5.7900 -3.2114 + 1.0 4 c c o c* 9.9416 2.6421 2.2333 + 1.0 4 h c* o c 0.1687 3.5065 -2.0722 + 1.0 4 c* c o c* 0.2579 3.9647 2.0421 + 1.0 4 o c c* h -0.5846 2.8755 3.8323 + 1.0 4 h c* o h* -1.8538 2.5766 -0.6194 + 1.0 4 c* c c o -13.0271 -8.7622 -5.6084 + 1.0 1 o' c' n c -8.8301 14.3079 -1.7716 + 1.0 1 o' c' n h* -0.9084 6.1447 -0.4852 + 1.0 1 c c' n c -9.2512 3.4093 -2.8365 + 1.0 1 c c' n h* -0.5298 4.7356 -1.0637 + 1.0 1 h c c' o' 0.2359 0.9139 0.9594 + 1.0 1 h c c' n 0.2296 -0.4149 0.8003 + 1.0 1 c' c n c' -4.7439 -5.1049 -5.4294 + 1.0 1 c c n c' -3.9501 -0.4002 -0.6798 + 1.0 1 h c n c' -0.6899 -2.2646 1.1579 + 1.0 1 c' c n h* -1.4517 4.0426 -0.5276 + 1.0 1 c c n h* -3.5406 -3.3866 0.0352 + 1.0 1 h c n h* -1.1752 2.8058 0.8083 + 1.0 1 n c c' o' -4.5035 4.8982 0.4274 + 1.0 1 n c c' n -4.3657 -2.2332 -5.4979 + 1.0 1 c c c' o' 0.3388 -0.1096 0.1219 + 1.0 1 c c c' n -2.0061 -1.5432 1.9095 + 1.0 1 h c c n -4.1028 -0.5941 -0.0470 + 1.0 1 c' c c h -3.5039 1.2458 -0.7610 + 1.0 1 h c' n c -11.7253 3.2050 -3.0119 + 1.0 1 h c' n h* -0.9656 5.2038 -2.3087 + 1.0 1 c c c n -4.2324 -3.3023 -1.3244 + 1.0 1 c c c c' -1.5945 0.2267 -0.6911 + 1.0 1 c c n c -4.7070 -1.0555 -2.9844 + 1.0 1 h c n c -2.2930 0.3254 0.9658 + 1.0 1 c' c c c' 1.4759 0.5852 -0.1863 + 1.0 1 c' c c n -1.2216 -4.0706 -3.3973 + 1.0 1 c' c n c 1.2610 -3.5631 -3.0902 + 1.0 1 n c' n h* -1.2443 -4.4363 2.2089 + 1.0 1 o' c' n c' -0.1118 -1.1990 0.6784 + 1.0 1 h c' n c' -0.4825 -0.0591 -0.8262 + 1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000 + 1.0 1 cp cp cp h 0.0000 -1.1521 0.0000 + 1.0 1 h cp cp h 0.0000 4.8228 0.0000 + 1.0 1 cp cp np cp 0.0000 6.8193 0.0000 + 1.0 1 h cp np cp 0.0000 5.5902 0.0000 + 1.0 1 cp cp cp np 0.0000 11.1878 0.0000 + 1.0 1 h cp cp np 0.0000 8.6527 0.0000 + 1.0 1 np cp np cp 0.0000 3.5336 0.0000 + 1.0 1 np cp cp np 0.0000 1.2134 0.0000 + 1.0 1 cp np np cp 0.0000 13.3902 0.0000 + 1.0 1 cp cp np np 0.0000 6.2778 0.0000 + 1.0 1 h cp np np 0.0000 6.1422 0.0000 + 1.0 1 cp cp nh h* 0.0000 4.9809 0.0000 + 1.1 1 cp cp nh hi 0.0000 4.9809 0.0000 + 1.0 1 h cp nh h* 0.0000 4.1961 0.0000 + 1.1 1 h cp nh hi 0.0000 4.1961 0.0000 + 1.0 1 cp cp nh cp -16.9541 6.1871 0.0000 + 1.0 1 h cp nh cp 0.0000 1.1896 0.0000 + 1.0 1 cp cp cp nh 26.8015 0.9613 0.0000 + 1.0 1 h cp cp nh 0.0000 6.3385 0.0000 + 1.0 1 np cp nh cp 0.0000 21.5895 0.0000 + 1.0 1 np cp nh h* 0.0000 0.1319 0.0000 + 1.1 1 np cp nh hi 0.0000 0.1319 0.0000 + 1.0 1 nh cp np cp 0.0000 27.4546 0.0000 + 1.0 1 nh cp cp np 0.0000 12.7701 0.0000 + 1.0 1 cp nh np cp 0.0000 3.9201 0.0000 + 1.0 1 h* nh np cp 0.0000 10.0181 0.0000 + 1.1 1 hi nh np cp 0.0000 10.0181 0.0000 + 1.0 1 cp cp nh np 0.0000 4.1700 0.0000 + 1.0 1 h cp nh np 0.0000 -1.5328 0.0000 + 1.0 1 cp cp np nh 0.0000 40.5311 0.0000 + 1.0 1 h cp np nh 0.0000 16.9791 0.0000 + 1.0 1 cp cp op cp 0.0000 42.2966 0.0000 + 1.0 1 h cp op cp 0.0000 3.1100 0.0000 + 1.0 1 cp cp cp op 0.0000 26.4272 0.0000 + 1.0 1 h cp cp op 0.0000 5.2006 0.0000 + 1.0 1 np cp op cp 0.0000 32.4564 0.0000 + 1.0 1 op cp np cp 0.0000 32.9586 0.0000 + 1.0 1 np cp cp op 0.0000 -0.4207 0.0000 + 1.0 1 op cp np np 0.0000 16.6039 0.0000 + 1.0 1 cp cp sp cp 0.0000 46.3218 0.0000 + 1.0 1 h cp sp cp 0.0000 1.5349 0.0000 + 1.0 1 cp cp cp sp 0.0000 13.4627 0.0000 + 1.0 1 h cp cp sp 0.0000 8.4859 0.0000 + 1.0 1 np cp sp cp 0.0000 54.8848 0.0000 + 1.0 1 sp cp np cp 0.0000 -0.0974 0.0000 + 1.0 1 np cp cp sp 0.0000 -10.5789 0.0000 + 1.0 1 sp cp np np 0.0000 -13.8045 0.0000 + 1.0 1 nh cp nh cp 0.0000 29.4327 0.0000 + 1.0 1 nh cp nh h* 0.0000 2.6467 0.0000 + 1.1 1 nh cp nh hi 0.0000 2.6467 0.0000 + 1.0 1 nh cp cp nh 0.0000 36.5009 0.0000 + 1.0 1 cp cp cp o 0.0000 4.8255 0.0000 + 1.0 1 h cp cp o 0.0000 5.5432 0.0000 + 1.0 1 cp cp o h* 1.1580 3.2697 3.5132 + 1.0 1 c cp cp cp 0.0000 9.1792 0.0000 + 1.0 1 c cp cp h 0.0000 3.9421 0.0000 + 1.0 1 h c cp cp -5.5679 1.4083 0.3010 + 1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000 + 1.0 1 h cp cp nn 0.0000 2.2883 0.0000 + 1.0 1 cp cp nn h* 0.0000 3.2085 0.0000 + 1.0 1 nn cp np cp 0.0000 1.2696 0.0000 + 1.0 1 np cp nn h* 0.0000 3.3310 0.0000 + 1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264 + 1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895 + 1.0 1 c c c n+ -8.4467 -6.1110 -2.7141 + 1.0 1 h c c n+ -9.8826 -3.7138 -0.1022 + 1.0 1 h c n+ c 0.7630 2.6303 -2.5974 + 1.0 1 c c n+ c 6.2579 -5.0818 6.0511 + 1.0 1 h c c- o- -5.7009 0.7758 -0.4090 + 1.0 1 c c c c- -15.9260 -5.9318 -2.5361 + 1.0 1 c- c c h -13.6420 -0.8843 0.2118 + 1.0 1 c c c- o- 0.6798 0.9388 -1.8478 + 1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466 + 1.0 1 h c c nr -3.5152 -2.2975 -1.2765 + 1.0 1 c c nr c+ -1.4041 0.0273 3.4079 + 1.0 1 c c nr h* -2.3795 2.5294 -0.7295 + 1.0 1 h c nr c+ 5.1711 0.3481 -1.7808 + 1.0 1 h c nr h* -0.4138 -2.8616 0.0071 + 1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926 + 1.1 1 n= cr nr h* 1.5296 4.9027 1.1466 + 2.0 3 n=1 cr nr h* 1.5296 4.9027 1.1466 + 2.0 3 n=2 cr nr h* 1.5296 4.9027 1.1466 + 1.1 1 h c c n= -3.5152 -2.2975 -1.2765 + 2.0 3 h c c n=1 -3.5152 -2.2975 -1.2765 + 2.0 3 h c c n=2 -3.5152 -2.2975 -1.2765 + 1.1 1 c c n= cr -1.4041 0.0273 3.4079 + 2.0 3 c c n=1 cr -1.4041 0.0273 3.4079 + 2.0 3 c c n=2 cr -1.4041 0.0273 3.4079 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 + 2.0 3 c c c n=1 0.0000 0.0000 0.0000 + 2.0 3 c c c n=2 0.0000 0.0000 0.0000 + 1.1 1 h c n= c= 5.1711 0.3481 -1.7808 + 2.0 3 h c n=1 c= 5.1711 0.3481 -1.7808 + 2.0 3 h c n=2 c= 5.1711 0.3481 -1.7808 + 1.1 1 nr cr n= c -0.1366 8.6368 -3.9926 + 2.0 3 nr cr n=1 c -0.1366 8.6368 -3.9926 + 2.0 3 nr cr n=2 c -0.1366 8.6368 -3.9926 + 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 + 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 + 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 + 1.3 1 n c c o 0.00000 0.0000 0.0000 + 1.3 1 cp c c n 0.00000 0.0000 0.0000 + 1.3 1 cp c c h 0.00000 0.0000 0.0000 + 1.3 1 c' c c cp 0.00000 0.0000 0.0000 + 1.3 1 c c cp cp 0.00000 0.0000 0.0000 + 1.3 1 c c cp np 0.00000 0.0000 0.0000 + 1.3 1 h c cp np 0.00000 0.0000 0.0000 + 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 + 1.3 1 c cp np cp 0.00000 0.0000 0.0000 + 1.3 1 c- c n c' 0.00000 0.0000 0.0000 + 1.3 1 c- c n h* 0.00000 0.0000 0.0000 + 1.3 1 n c c- o- 0.00000 0.0000 0.0000 + 1.3 1 c- c c cp 0.00000 0.0000 0.0000 + 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 + 1.3 1 c' c c c- 0.00000 0.0000 0.0000 + 1.3 1 s c c n 0.00000 0.0000 0.0000 + 1.3 1 c' c c s 0.00000 0.0000 0.0000 + 1.3 1 c- c c n 0.00000 0.0000 0.0000 + 1.3 1 c' c c o 0.00000 0.0000 0.0000 + 1.3 4 c* c c n 0.00000 0.0000 0.0000 + 1.3 4 c* c c c' 0.00000 0.0000 0.0000 + + +#angle-torsion_3 cff91 + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 h c c h -0.8085 0.5569 -0.2466 + 1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 c c c c 0.3886 -0.3139 0.1389 + 1.0 1 c c= c= c -4.3970 2.5810 0.0000 + 2.0 3 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 2.0 3 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=1 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=2 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=2 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c= h -1.8911 3.2540 0.0000 + 2.0 3 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 2.0 3 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 2.0 3 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 2.0 3 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 2.0 3 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 2.0 3 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 2.0 3 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 2.0 3 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 2.0 3 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 2.0 3 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 2.0 3 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 2.0 3 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 2.0 3 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 2.0 3 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c= c c c= -0.4053 0.0000 0.4300 + 2.0 3 c=1 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 2.0 3 c=2 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 2.0 3 c=1 c c c=1 -0.4053 0.0000 0.4300 + 2.0 3 c=2 c c c=2 -0.4053 0.0000 0.4300 + 2.0 3 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 1 o c c o 0.5511 0.9737 -0.6673 + 1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 + 1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 + 1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 + 1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 + 1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 + 1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612 + 1.0 1 na c c na 1.3673 0.4528 -2.7700 + 1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097 + 1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611 + 1.0 1 s c c s -5.0565 -0.6355 0.6015 + 1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553 + 1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237 + 1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909 + 1.0 1 c s s c -5.9573 3.1622 -1.3506 + 1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261 + 1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014 + 1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372 + 1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423 + 1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227 + 1.0 1 h s s h -2.7059 3.6628 -0.2319 + 1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262 + 1.0 4 c c c c* -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141 + 1.0 4 c* c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277 + 1.0 4 c c c* h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863 + 1.0 4 c c c* o' 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388 + 1.0 4 h c c* h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989 + 1.0 4 h c c* o' 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932 + 1.0 4 c c c* c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520 + 1.0 4 h c c* c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809 + 1.0 4 c* c c c* -1.2721 1.3999 2.1186 + 1.0 4 h c c* o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212 + 1.0 4 o' c* o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606 + 1.0 4 c c* o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797 + 1.0 4 o c c* o' 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288 + 1.0 4 o' c* o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 4 h c o c* -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 4 c c* o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 4 c c c* o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040 + 1.0 4 c c o c* -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 4 h c* o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187 + 1.0 4 c* c o c* -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257 + 1.0 4 o c c* h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581 + 1.0 4 h c* o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148 + 1.0 4 c* c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244 + 1.0 1 o' c' n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206 + 1.0 1 o' c' n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399 + 1.0 1 c c' n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052 + 1.0 1 c c' n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557 + 1.0 1 h c c' o' 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 + 1.0 1 h c c' n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406 + 1.0 1 c' c n c' 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066 + 1.0 1 c c n c' -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167 + 1.0 1 h c n c' -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775 + 1.0 1 c' c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636 + 1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384 + 1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445 + 1.0 1 n c c' o' -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095 + 1.0 1 n c c' n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639 + 1.0 1 c c c' o' 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 + 1.0 1 c c c' n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 + 1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928 + 1.0 1 c' c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 + 1.0 1 h c' n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149 + 1.0 1 h c' n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180 + 1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946 + 1.0 1 c c c c' -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 + 1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540 + 1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951 + 1.0 1 c' c c c' 3.4514 1.2507 -0.0448 + 1.0 1 c' c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076 + 1.0 1 c' c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692 + 1.0 1 n c' n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508 + 1.0 1 o' c' n c' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 1 h c' n c' -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926 + 1.0 1 cp cp cp cp 1.9767 1.0239 0.0000 + 1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 h cp cp h 0.0000 2.4501 0.0000 + 1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000 + 1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000 + 1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000 + 1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000 + 1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000 + 1.0 1 np cp cp np 0.0000 16.0967 0.0000 + 1.0 1 cp np np cp 0.0000 8.9855 0.0000 + 1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000 + 1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000 + 1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000 + 1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000 + 1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000 + 1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000 + 1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000 + 1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000 + 1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000 + 1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000 + 1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000 + 1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000 + 1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000 + 1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000 + 1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000 + 1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000 + 1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000 + 1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000 + 1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000 + 1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000 + 1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000 + 1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000 + 1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000 + 1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000 + 1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000 + 1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000 + 1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000 + 1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000 + 1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000 + 1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000 + 1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000 + 1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000 + 1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000 + 1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000 + 1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000 + 1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000 + 1.0 1 nh cp cp nh 0.0000 23.0437 0.0000 + 1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000 + 1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237 + 1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000 + 1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000 + 1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000 + 1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000 + 1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000 + 1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381 + 1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881 + 1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934 + 1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627 + 1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293 + 1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272 + 1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 + 1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184 + 1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670 + 1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 + 1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440 + 1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086 + 1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 2.0 3 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 2.0 3 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 2.0 3 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 2.0 3 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 2.0 3 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 2.0 3 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 2.0 3 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 2.0 3 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + + +#torsion-torsion_1 cff91 + +> E = F * cos(phi) * cos(phi') } + +!Ver Ref I J K L M F +!---- --- ---- ---- ---- ---- ---- -------- + +#wilson_out_of_plane cff91 + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 1.0 1 c c= c= h 2.0765 0.0 + 1.0 1 c= c= h h 2.8561 0.0 + 1.0 1 c c= c c= 2.0568 0.0 + 1.0 1 c na c h* 0.0000 0.0 + 1.0 1 c na h* h* 0.0000 0.0 + 1.0 1 c na c c 0.0000 0.0 + 1.0 4 c c* h o' 38.4069 0.0 + 1.0 4 c c* c o' 38.7949 0.0 + 1.0 4 h c* h o' 37.8733 0.0 + 1.0 4 c c* o o' 46.9264 0.0 + 1.0 4 h c* o o' 45.3800 0.0 + 1.0 1 c c' n o' 24.3329 0.0 + 1.0 1 c n c' h* 0.0000 0.0 + 1.0 1 h c' n o' 23.1691 0.0 + 1.0 1 c' n h* h* 0.0000 0.0 + 1.0 1 c n c c' 0.0000 0.0 + 1.0 1 n c' n o' 27.0615 0.0 + 1.0 1 c' n c' h* 0.0000 0.0 + 1.0 1 cp cp cp h 7.6012 0.0 + 1.0 1 cp cp h np 10.4920 0.0 + 1.0 1 h cp np np 14.3802 0.0 + 1.0 1 cp nh cp h* 5.9154 0.0 + 1.0 1 cp cp h nh 7.9682 0.0 + 1.0 1 h cp nh np 8.8464 0.0 + 1.0 1 cp nh h* np 4.9959 0.0 + 1.0 1 cp cp h op 8.1654 0.0 + 1.0 1 h cp np op 10.8102 0.0 + 1.0 1 cp cp h sp 5.5684 0.0 + 1.0 1 h cp np sp 7.3414 0.0 + 1.0 1 h cp nh nh 10.2877 0.0 + 1.0 1 cp cp cp nh 8.3206 0.0 + 1.0 1 cp cp cp cp 7.1794 0.0 + 1.0 1 cp cp cp o 13.0421 0.0 + 1.0 1 c cp cp cp 6.9644 0.0 + 1.0 1 cp cp cp nn 10.7855 0.0 + 1.0 1 cp nn h* h* 0.0000 0.0 + 1.0 1 nn cp np np 15.0921 0.0 + 1.0 1 c c- o- o- 44.1500 0.0 + 1.0 1 h c- o- o- 45.7520 0.0 + 1.0 1 c+ nr h* h* 1.0035 0.0 + 1.0 1 nr c+ nr nr 54.4060 0.0 + 1.0 1 c nr c+ h* 0.3176 0.0 + 1.1 1 cr nr h* h* 1.0035 0.0 + 1.1 1 n= cr nr nr 54.4060 0.0 + 1.1 1 c n= cr h* 0.3176 0.0 + 1.3 1 cp cp c np 10.4920 0.0 + + +#angle-angle cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 h c h h -0.3157 + 1.0 1 h c c h -0.4825 + 1.0 1 c c h h 0.2738 + 1.0 1 c c c h -1.3199 + 1.0 1 c c h c 0.1184 + 1.0 1 c c c c -0.1729 + 1.0 1 c c= c= h 0.0000 + 1.0 1 c= c= c h 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c c c= h 0.9747 + 1.0 1 c= c c h -1.4639 + 1.0 1 h c c= h -8.2464 + 1.0 1 c c h c= 4.1941 + 1.0 1 c= c h h -0.1141 + 1.0 1 h c= c= h 0.0000 + 1.0 1 c= c= h h 0.0000 + 1.0 1 c c= c= c 0.0000 + 1.0 1 c c= c c= 0.0000 + 1.0 1 c= c c= h -6.5349 + 1.0 1 c= c h c= 0.4530 + 1.0 1 h c o h 2.1283 + 1.0 1 h c h o 2.4259 + 1.0 1 c c o h 0.1689 + 1.0 1 h c c o 2.5926 + 1.0 1 c c h o 3.9177 + 1.0 1 c c c o -0.8330 + 1.0 1 c c o c -3.5744 + 1.0 1 c na c h* -10.1289 + 1.0 1 c na h* c -1.6152 + 1.0 1 c na c c 0.4261 + 1.0 1 h* na c h* -9.9147 + 1.0 1 c na h* h* -6.1569 + 1.0 1 c c c na 2.1001 + 1.0 1 c c na c 5.9412 + 1.0 1 c c na h -2.5301 + 1.0 1 h c c na 0.5381 + 1.0 1 h c na h -3.5496 + 1.0 1 c c h na 2.4286 + 1.0 1 h c h na 2.4321 + 1.0 1 c c s h -0.0668 + 1.0 1 h c c s -3.0031 + 1.0 1 h c s h -0.0640 + 1.0 1 c c h s 2.7985 + 1.0 1 h c h s 0.5086 + 1.0 1 h c s s -1.3396 + 1.0 1 s c h s 0.4976 + 1.0 1 c c s c -0.8766 + 1.0 1 c c c s -0.2564 + 1.0 4 c c c c* -0.4167 + 1.0 4 c* c c h -4.5020 + 1.0 4 c c c* c -2.2400 + 1.0 4 c c c* h 0.8378 + 1.0 4 c c h c* 1.0992 + 1.0 4 h c* c o' 0.0000 + 1.0 4 c c* h o' 0.0000 + 1.0 4 c c* o' h 0.0000 + 1.0 4 h c c* h -0.3879 + 1.0 4 c* c h h -1.7653 + 1.0 4 c c* c o' 0.0000 + 1.0 4 c c* o' c 0.0000 + 1.0 4 h c* o' h 0.0000 + 1.0 4 h c* h o' 0.0000 + 1.0 4 c c* o' o 0.0000 + 1.0 4 o c* c o' 0.0000 + 1.0 4 c c* o o' 0.0000 + 1.0 4 h c c* o 4.7955 + 1.0 4 c* c o h -2.9540 + 1.0 4 c* c h o -0.4690 + 1.0 4 h c* o' o 0.0000 + 1.0 4 h c* o o' 0.0000 + 1.0 4 o c* h o' 0.0000 + 1.0 1 c c' o' n 0.0000 + 1.0 1 c c' n o' 0.0000 + 1.0 1 n c' c o' 0.0000 + 1.0 1 c n c' h* -1.4745 + 1.0 1 c' n c h* -3.4515 + 1.0 1 c n h* c' -4.1671 + 1.0 1 c c n c' 3.9738 + 1.0 1 c' c n h 3.0270 + 1.0 1 c c c' n 5.6826 + 1.0 1 h c c' n 0.0575 + 1.0 1 c c n h -0.6931 + 1.0 1 c' c c n -0.8489 + 1.0 1 h c c n -3.3697 + 1.0 1 c' c h n -1.6511 + 1.0 1 c c h n -0.8896 + 1.0 1 c c c' h 2.0403 + 1.0 1 c' c c h -1.8202 + 1.0 1 c c h c' 1.0827 + 1.0 1 h c c' h -3.4976 + 1.0 1 c' c h h -3.3867 + 1.0 1 h c n h 2.5621 + 1.0 1 h c h n 4.2659 + 1.0 1 h c' o' n 0.0000 + 1.0 1 h c' n o' 0.0000 + 1.0 1 n c' h o' 0.0000 + 1.0 1 h* n c' h* -5.8763 + 1.0 1 c' n h* h* -2.9106 + 1.0 1 c n c' c 3.7692 + 1.0 1 c n c c' -5.1828 + 1.0 1 c c n c -0.5000 + 1.0 1 c c c n 0.1524 + 1.0 1 n c' n o' 0.0000 + 1.0 1 n c' o' n 0.0000 + 1.0 1 c' n c' h* 0.1551 + 1.0 1 c' n h* c' -1.1643 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp h cp 0.0000 + 1.0 1 cp cp np h 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 cp nh h* cp 0.0000 + 1.0 1 cp nh cp h* 0.0000 + 1.0 1 cp cp nh h 0.0000 + 1.0 1 h cp cp nh 0.0000 + 1.0 1 cp cp h nh 0.0000 + 1.0 1 h cp nh np 0.0000 + 1.0 1 h cp np nh 0.0000 + 1.0 1 nh cp h np 0.0000 + 1.0 1 cp nh np h* 0.0000 + 1.0 1 h* nh cp np 0.0000 + 1.0 1 cp nh h* np 0.0000 + 1.0 1 cp cp op h 0.0000 + 1.0 1 h cp cp op 0.0000 + 1.0 1 cp cp h op 0.0000 + 1.0 1 h cp op np 0.0000 + 1.0 1 h cp np op 0.0000 + 1.0 1 np cp h op 0.0000 + 1.0 1 cp cp sp h 0.0000 + 1.0 1 h cp cp sp 0.0000 + 1.0 1 cp cp h sp 0.0000 + 1.0 1 h cp sp np 0.0000 + 1.0 1 h cp np sp 0.0000 + 1.0 1 np cp h sp 0.0000 + 1.0 1 h cp nh nh 0.0000 + 1.0 1 nh cp h nh 0.0000 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp o 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 c cp cp cp 0.0000 + 1.0 1 cp cp c cp 0.0000 + 1.0 1 h c cp h 3.0118 + 1.0 1 cp c h h 2.3794 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 cp cp nn cp 0.0000 + 1.0 1 h* nn cp h* -10.3104 + 1.0 1 cp nn h* h* -7.6640 + 1.0 1 nn cp np np 0.0000 + 1.0 1 np cp nn np 0.0000 + 1.0 1 h+ n+ h+ h+ -1.9852 + 1.0 1 h+ n+ c h+ -3.6257 + 1.0 1 c n+ h+ h+ -2.0310 + 1.0 1 c c n+ h 7.0292 + 1.0 1 h c c n+ 6.0274 + 1.0 1 h c n+ h 7.3365 + 1.0 1 c c h n+ 4.2440 + 1.0 1 h c h n+ 3.5475 + 1.0 1 c c n+ c -4.2781 + 1.0 1 c c c n+ -6.4251 + 1.0 1 c n+ c h+ -1.9692 + 1.0 1 c n+ h+ c -3.8350 + 1.0 1 c n+ c c -1.5155 + 1.0 1 c- c h h 2.7254 + 1.0 1 h c c- h -1.8086 + 1.0 1 o- c- c o- 0.0000 + 1.0 1 c c- o- o- 0.0000 + 1.0 1 c- c c h -1.0033 + 1.0 1 c c c- h -0.0414 + 1.0 1 c c h c- 2.4594 + 1.0 1 c c c c- -7.2391 + 1.0 1 c c c- c -13.2630 + 1.0 1 h c- o- o- 0.0000 + 1.0 1 o- c- h o- 0.0000 + 1.0 1 h* nr c+ h* 0.0000 + 1.0 1 c+ nr h* h* 0.0000 + 1.0 1 nr c+ nr nr 0.0000 + 1.1 1 h* nr cr h* 0.0000 + 1.1 1 cr nr h* h* 0.0000 + 1.1 1 n= cr nr nr 0.0000 + 1.1 1 nr cr n= nr 0.0000 + 1.0 1 h c c nr 1.0909 + 1.0 1 c c nr h -1.3055 + 1.0 1 c c h nr 2.7533 + 1.0 1 h c nr h -2.9474 + 1.0 1 h c h nr 1.7680 + 1.0 1 c+ nr c h* 0.0000 + 1.0 1 c nr c+ h* 0.0000 + 1.0 1 c nr h* c+ 0.0000 + 1.1 1 h c c n= 1.0909 + 1.1 1 c c n= h -1.3055 + 1.1 1 c c h n= 2.7533 + 1.1 1 h c n= h -2.9474 + 1.1 1 h c h n= 1.7680 + 1.3 1 c' c n+ h 3.0270 + 1.3 1 c' c h n+ -1.6511 + 1.3 1 h c c' n+ 0.0575 + 1.3 1 cp c c h -1.8202 + 1.3 1 c c h cp 1.0827 + 1.3 1 c c cp h 2.0403 + 1.3 1 np cp c cp 0.0000 + 1.3 1 c cp cp np 0.0000 + 1.3 1 c cp np cp 0.0000 + 1.3 1 c- c n h 3.0270 + 1.3 1 c- c h n -1.6511 + 1.3 1 c c n c- 3.9738 + 1.3 1 h c c- n 0.0575 + 1.3 1 c c c- n 5.6826 + 1.3 1 c- c c n -0.8489 + 1.3 1 c c n+ c' 3.9738 + 1.3 1 c' c c n+ -0.8489 + 1.3 1 c c c' n+ 5.6826 + +#bond-bond_1_3 cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J I' J' K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 cp cp cp cp -73.6169 + 1.0 1 cp cp cp h -6.2741 + 1.0 1 h cp cp h -1.7077 + 1.0 1 cp cp np cp -114.6133 + 1.0 1 h cp np cp 0.7474 + 1.0 1 cp cp cp np -114.6133 + 1.0 1 h cp cp np 0.7474 + 1.0 1 np cp np cp -133.9418 + 1.0 1 np cp cp np -133.9418 + 1.0 1 cp np np cp -133.9418 + 1.0 1 cp cp np np -149.4151 + 1.0 1 h cp np np -3.4334 + 1.0 1 cp cp nh h* -23.4360 + 1.1 1 cp cp nh hi -23.4360 + 1.0 1 h cp nh h* -1.9118 + 1.1 1 h cp nh hi -1.9118 + 1.0 1 cp cp nh cp -40.3954 + 1.0 1 h cp nh cp -6.2449 + 1.0 1 cp cp cp nh -40.3954 + 1.0 1 h cp cp nh -6.2449 + 1.0 1 np cp nh cp -54.0505 + 1.0 1 np cp nh h* -33.0647 + 1.1 1 np cp nh hi -33.0647 + 1.0 1 nh cp np cp -54.0505 + 1.0 1 nh cp cp np -54.0505 + 1.0 1 cp nh np cp -54.0505 + 1.0 1 h* nh np cp -33.0647 + 1.1 1 hi nh np cp -33.0647 + 1.0 1 cp cp nh np -66.7435 + 1.0 1 h cp nh np -1.3024 + 1.0 1 cp cp np nh -66.7435 + 1.0 1 h cp np nh -1.3024 + 1.0 1 cp cp op cp -73.8410 + 1.0 1 h cp op cp -1.7133 + 1.0 1 cp cp cp op -73.8410 + 1.0 1 h cp cp op -1.7133 + 1.0 1 np cp op cp -114.6594 + 1.0 1 op cp np cp -114.6594 + 1.0 1 np cp cp op -114.6594 + 1.0 1 op cp np np -101.5242 + 1.0 1 cp cp sp cp -54.3603 + 1.0 1 h cp sp cp 0.5491 + 1.0 1 cp cp cp sp -54.3603 + 1.0 1 h cp cp sp 0.5491 + 1.0 1 np cp sp cp -87.1462 + 1.0 1 sp cp np cp -87.1462 + 1.0 1 np cp cp sp -87.1462 + 1.0 1 sp cp np np -89.5542 + 1.0 1 nh cp nh cp -71.6221 + 1.0 1 nh cp nh h* -16.8062 + 1.1 1 nh cp nh hi -16.8062 + 1.0 1 nh cp cp nh -71.6221 + 1.0 1 cp cp cp o -2.2436 + 1.0 1 h cp cp o 2.0517 + 1.0 1 cp cp o h* 1.1590 + 1.0 1 c cp cp cp 2.5085 + 1.0 1 c cp cp h 0.8743 + 1.0 1 h c cp cp -3.4826 + 1.0 1 cp cp cp nn -9.7999 + 1.0 1 h cp cp nn -1.0746 + 1.0 1 cp cp nn h* 4.2366 + 1.0 1 nn cp np cp 6.4383 + 1.0 1 np cp nn h* -5.1852 + + + + +#quadratic_bond cff91_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 2 c3m_ c3m_ 1.5100 322.7158 + 2.0 2 c3m_ c4m_ 1.5260 322.7158 + 2.0 2 c3m_ c_ 1.5260 322.7158 + 2.0 2 c3m_ c'_ 1.5200 283.0924 + 2.0 2 c3m_ cp_ 1.5100 283.0924 + 2.0 2 c3m_ c=_ 1.5000 322.8000 + 2.0 3 c3m_ c=_1 1.5000 322.8000 + 2.0 3 c3m_ c=_2 1.5000 322.8000 + 2.0 3 c3m_ c=_3 1.5000 322.8000 + 2.0 2 c3m_ ct_ 1.4000 340.0000 + 2.0 6 c3m_ ct2_ 1.4000 340.0000 + 2.0 2 c3m_ na_ 1.4700 356.5988 + 2.0 2 c3m_ n3m_ 1.4850 356.5988 + 2.0 2 c3m_ n4m_ 1.4700 356.5988 + 2.0 2 c3m_ n_ 1.4600 377.5752 + 2.0 2 c3m_ np_ 1.4750 336.8000 + 2.0 2 c3m_ n=_ 1.4750 336.8000 + 2.0 3 c3m_ n=_1 1.4750 336.8000 + 2.0 3 c3m_ n=_2 1.4750 336.8000 + 2.0 3 c3m_ n=_3 1.4750 336.8000 + 2.0 2 c3m_ n+_ 1.4620 270.8836 + 2.0 2 c3m_ o_ 1.4250 273.2000 + 2.0 2 c3m_ o'_ 1.3800 318.9484 + 2.0 2 c3m_ o3e_ 1.4340 273.2000 + 2.0 2 c3m_ o4e_ 1.4250 273.2000 + 2.0 2 c3m_ op_ 1.3800 346.5484 + 2.0 2 c3m_ s_ 1.8000 228.0000 + 2.0 2 c3m_ sp_ 1.7700 242.5324 + 2.0 2 c3m_ s'_ 1.7700 257.3324 + 2.0 2 c3m_ s3e_ 1.8000 228.0000 + 2.0 2 c3m_ s4e_ 1.8000 228.0000 + 2.0 2 c3m_ h_ 1.1050 340.6175 + 2.0 2 c3m_ p_ 1.7500 249.1344 + 2.0 2 c3m_ f_ 1.3630 496.0000 + 2.0 2 c3m_ cl_ 1.7610 314.0000 + 2.0 2 c3m_ br_ 1.9200 223.6000 + 2.0 2 c3m_ si_ 1.8090 238.0000 + 2.0 2 c3m_ i_ 2.1200 200.0000 + 2.0 2 c4m_ c4m_ 1.5520 322.7158 + 2.0 2 c4m_ c_ 1.5260 322.7158 + 2.0 2 c4m_ c'_ 1.5200 283.0924 + 2.0 2 c4m_ cp_ 1.5100 283.0924 + 2.0 2 c4m_ c=_ 1.5000 322.8000 + 2.0 3 c4m_ c=_1 1.5000 322.8000 + 2.0 3 c4m_ c=_2 1.5000 322.8000 + 2.0 3 c4m_ c=_3 1.5000 322.8000 + 2.0 2 c4m_ ct_ 1.4000 340.0000 + 2.0 6 c4m_ ct2_ 1.4000 340.0000 + 2.0 2 c4m_ na_ 1.4700 356.5988 + 2.0 2 c4m_ n3m_ 1.4700 356.5988 + 2.0 2 c4m_ n4m_ 1.4670 356.5988 + 2.0 2 c4m_ n_ 1.4600 377.5752 + 2.0 2 c4m_ np_ 1.4750 336.8000 + 2.0 2 c4m_ n=_ 1.4750 336.8000 + 2.0 3 c4m_ n=_1 1.4750 336.8000 + 2.0 3 c4m_ n=_2 1.4750 336.8000 + 2.0 3 c4m_ n=_3 1.4750 336.8000 + 2.0 2 c4m_ n+_ 1.4620 270.8836 + 2.0 2 c4m_ o_ 1.4250 273.2000 + 2.0 2 c4m_ o'_ 1.3800 318.9484 + 2.0 2 c4m_ o3e_ 1.4250 273.2000 + 2.0 2 c4m_ o4e_ 1.4462 273.2000 + 2.0 2 c4m_ op_ 1.3800 346.5484 + 2.0 2 c4m_ s_ 1.8000 228.0000 + 2.0 2 c4m_ sp_ 1.7700 242.5324 + 2.0 2 c4m_ s'_ 1.7700 257.3324 + 2.0 2 c4m_ s3e_ 1.8000 228.0000 + 2.0 2 c4m_ s4e_ 1.8470 228.0000 + 2.0 2 c4m_ h_ 1.1050 340.6175 + 2.0 2 c4m_ p_ 1.7500 249.1344 + 2.0 2 c4m_ f_ 1.3630 496.0000 + 2.0 2 c4m_ cl_ 1.7610 314.0000 + 2.0 2 c4m_ br_ 1.9200 223.6000 + 2.0 2 c4m_ si_ 1.8090 238.0000 + 2.0 2 c4m_ i_ 2.1200 200.0000 + 2.0 2 c_ n3m_ 1.4700 356.5988 + 2.0 2 c_ n4m_ 1.4700 356.5988 + 2.0 2 c'_ n3m_ 1.4460 272.0000 + 2.0 2 c'_ n4m_ 1.4000 332.0000 + 2.0 2 c'_ s3e_ 1.7700 175.0035 + 2.0 2 c'_ s4e_ 1.7700 175.0035 + 2.0 2 cp_ n3m_ 1.4200 280.0000 + 2.0 2 cp_ n4m_ 1.4200 280.0000 + 2.0 2 cp_ s3e 1.7300 228.0000 + 2.0 2 cp_ s4e 1.7300 228.0000 + 2.0 2 c=_ n3m_ 1.4370 273.7168 + 2.0 2 c=_ n4m_ 1.4370 273.7168 + 2.0 3 c=_1 n3m_ 1.4370 273.7168 + 2.0 3 c=_1 n4m_ 1.4370 273.7168 + 2.0 3 c=_2 n3m_ 1.4370 273.7168 + 2.0 3 c=_2 n4m_ 1.4370 273.7168 + 2.0 3 c=_3 n3m_ 1.4370 273.7168 + 2.0 3 c=_3 n4m_ 1.4370 273.7168 + 2.0 2 c=_ s3e_ 1.7750 254.9440 + 2.0 2 c=_ s4e_ 1.7750 254.9440 + 2.0 3 c=_1 s3e_ 1.7750 254.9440 + 2.0 3 c=_1 s4e_ 1.7750 254.9440 + 2.0 3 c=_2 s3e_ 1.7750 254.9440 + 2.0 3 c=_2 s4e_ 1.7750 254.9440 + 2.0 3 c=_3 s3e_ 1.7750 254.9440 + 2.0 3 c=_3 s4e_ 1.7750 254.9440 + 2.0 2 ct_ n3m_ 1.3820 286.8096 + 2.0 6 ct2_ n3m_ 1.3820 286.8096 + 2.0 2 ct_ n4m_ 1.3820 286.8096 + 2.0 6 ct2_ n4m_ 1.3820 286.8096 + 2.0 2 ct_ s3e_ 1.7200 271.4328 + 2.0 6 ct2_ s3e_ 1.7200 271.4328 + 2.0 2 ct_ s4e_ 1.7200 271.4328 + 2.0 6 ct2_ s4e_ 1.7200 271.4328 + 2.0 2 na_ n3m_ 1.3940 220.8000 + 2.0 2 na_ n4m_ 1.3940 220.8000 + 2.0 2 na_ s3e_ 1.7320 206.9404 + 2.0 2 na_ s4e_ 1.7320 206.9404 + 2.0 2 n3m_ n3m_ 1.3940 220.8000 + 2.0 2 n3m_ n4m_ 1.3940 220.8000 + 2.0 2 n3m_ n_ 1.3670 221.6968 + 2.0 2 n3m_ np_ 1.3670 274.4968 + 2.0 2 n3m_ n=_ 1.3670 274.4968 + 2.0 3 n3m_ n=_1 1.3670 274.4968 + 2.0 3 n3m_ n=_2 1.3670 274.4968 + 2.0 3 n3m_ n=_3 1.3670 274.4968 + 2.0 2 n3m_ n+_ 1.3940 211.1592 + 2.0 2 n3m_ o_ 1.3250 301.3500 + 2.0 2 n3m_ op_ 1.3120 274.1760 + 2.0 2 n3m_ o'_ 1.3120 246.5760 + 2.0 2 n3m_ s_ 1.7320 206.9404 + 2.0 2 n3m_ sp_ 1.7020 190.9752 + 2.0 2 n3m_ s'_ 1.7020 205.7752 + 2.0 2 n3m_ s3e_ 1.7320 206.9404 + 2.0 2 n3m_ s4e_ 1.7320 206.9404 + 2.0 2 n3m_ p_ 1.6820 210.5400 + 2.0 2 n3m_ h_ 1.0260 457.4592 + 2.0 2 n3m_ f_ 1.3520 200.9852 + 2.0 2 n3m_ cl_ 1.6890 226.4260 + 2.0 2 n3m_ br_ 1.8370 203.8340 + 2.0 2 n3m_ i_ 2.0230 184.0104 + 2.0 2 n3m_ si_ 1.7920 204.4236 + 2.0 2 n4m_ n4m_ 1.3940 220.8000 + 2.0 2 n4m_ n_ 1.3670 221.6968 + 2.0 2 n4m_ np_ 1.3670 274.4968 + 2.0 2 n4m_ n=_ 1.3670 274.4968 + 2.0 3 n4m_ n=_1 1.3670 274.4968 + 2.0 3 n4m_ n=_2 1.3670 274.4968 + 2.0 3 n4m_ n=_3 1.3670 274.4968 + 2.0 2 n4m_ n+_ 1.3940 211.1592 + 2.0 2 n4m_ o_ 1.3250 301.3500 + 2.0 2 n4m_ op_ 1.3120 274.1760 + 2.0 2 n4m_ o'_ 1.3120 246.5760 + 2.0 2 n4m_ s_ 1.7320 206.9404 + 2.0 2 n4m_ sp_ 1.7020 190.9752 + 2.0 2 n4m_ s'_ 1.7020 205.7752 + 2.0 2 n4m_ s3e_ 1.7320 206.9404 + 2.0 2 n4m_ s4e_ 1.7320 206.9404 + 2.0 2 n4m_ p_ 1.6820 210.5400 + 2.0 2 n4m_ h_ 1.0260 457.4592 + 2.0 2 n4m_ f_ 1.3520 200.9852 + 2.0 2 n4m_ cl_ 1.6890 226.4260 + 2.0 2 n4m_ br_ 1.8370 203.8340 + 2.0 2 n4m_ i_ 2.0230 184.0104 + 2.0 2 n4m_ si_ 1.7920 204.4236 + 2.0 2 n_ s3e_ 1.7050 210.6208 + 2.0 2 n_ s4e_ 1.7050 210.6208 + 2.0 2 np_ s3e_ 1.7050 263.4208 + 2.0 2 np_ s4e_ 1.7050 263.4208 + 2.0 2 n=_ s3e_ 1.7050 263.4208 + 2.0 2 n=_ s4e_ 1.7050 263.4208 + 2.0 3 n=_1 s3e_ 1.7050 263.4208 + 2.0 3 n=_1 s4e_ 1.7050 263.4208 + 2.0 3 n=_2 s3e_ 1.7050 263.4208 + 2.0 3 n=_2 s4e_ 1.7050 263.4208 + 2.0 3 n=_3 s3e_ 1.7050 263.4208 + 2.0 3 n=_3 s4e_ 1.7050 263.4208 + 2.0 2 o_ s3e_ 1.6930 288.0848 + 2.0 2 o_ s4e_ 1.6930 288.0848 + 2.0 2 op_ s3e_ 1.6800 266.7748 + 2.0 2 op_ s4e_ 1.6800 266.7748 + 2.0 2 o'_ s3e_ 1.6500 239.5744 + 2.0 2 o'_ s4e_ 1.6500 239.5744 + 2.0 2 s_ s3e_ 2.1000 160.0000 + 2.0 2 s_ s4e_ 2.1000 160.0000 + 2.0 2 sp_ s3e_ 2.0400 175.1260 + 2.0 2 sp_ s4e_ 2.0400 175.1260 + 2.0 2 s'_ s3e_ 2.0400 189.9260 + 2.0 2 s'_ s4e_ 2.0400 189.9260 + 2.0 2 s3e_ s3e_ 2.0000 180.0000 + 2.0 2 s3e_ s4e_ 2.0000 180.0000 + 2.0 2 s3e_ p_ 2.0200 186.8792 + 2.0 2 s3e_ h_ 1.3300 274.1288 + 2.0 2 s3e_ f_ 1.6900 204.8184 + 2.0 2 s3e_ cl_ 2.0270 212.0812 + 2.0 2 s3e_ br_ 2.1750 187.8836 + 2.0 2 s3e_ i_ 2.3610 167.7624 + 2.0 2 s3e_ si_ 2.1300 177.2928 + 2.0 2 s4e_ s4e_ 2.0000 180.0000 + 2.0 2 s4e_ p_ 2.0200 186.8792 + 2.0 2 s4e_ h_ 1.3300 274.1288 + 2.0 2 s4e_ f_ 1.6900 204.8184 + 2.0 2 s4e_ cl_ 2.0270 212.0812 + 2.0 2 s4e_ br_ 2.1750 187.8836 + 2.0 2 s4e_ i_ 2.3610 167.7624 + 2.0 2 s4e_ si_ 2.1300 177.2928 + 2.0 2 c_ c_ 1.5260 322.7158 + 2.0 2 c_ c'_ 1.5200 283.0924 + 2.0 2 c_ cp_ 1.5100 283.0924 + 2.0 2 c_ c=_ 1.5000 322.8000 + 2.0 3 c_ c=_1 1.5000 322.8000 + 2.0 3 c_ c=_2 1.5000 322.8000 + 2.0 3 c_ c=_3 1.5000 322.8000 + 2.0 2 c_ ct_ 1.4000 340.0000 + 2.0 6 c_ ct2_ 1.4000 340.0000 + 2.0 2 c_ na_ 1.4700 356.5988 + 2.0 2 c_ n_ 1.4600 377.5752 + 2.0 2 c_ np_ 1.4750 336.8000 + 2.0 2 c_ n=_ 1.4750 336.8000 + 2.0 3 c_ n=_1 1.4750 336.8000 + 2.0 3 c_ n=_2 1.4750 336.8000 + 2.0 3 c_ n=_3 1.4750 336.8000 + 2.0 2 c_ n+_ 1.4620 270.8836 + 2.0 2 c_ o_ 1.4250 273.2000 + 2.0 2 c_ op_ 1.3800 346.5484 + 2.0 2 c_ o'_ 1.3800 318.9484 + 2.0 2 c_ s_ 1.8000 228.0000 + 2.0 2 c_ sp_ 1.7700 242.5324 + 2.0 2 c_ s'_ 1.7700 257.3324 + 2.0 2 c_ h_ 1.1050 340.6175 + 2.0 2 c_ p_ 1.7500 249.1344 + 2.0 2 c_ f_ 1.3630 496.0000 + 2.0 2 c_ cl_ 1.7610 314.0000 + 2.0 2 c_ br_ 1.9200 223.6000 + 2.0 2 c_ si_ 1.8090 238.0000 + 2.0 2 c_ i_ 2.1200 200.0000 + 2.0 2 c'_ c'_ 1.5000 266.4000 + 2.0 2 c'_ cp_ 1.5000 284.3316 + 2.0 2 c'_ c=_ 1.5000 322.8000 + 2.0 3 c'_ c=_1 1.5000 322.8000 + 2.0 3 c'_ c=_2 1.5000 322.8000 + 2.0 3 c'_ c=_3 1.5000 322.8000 + 2.0 2 c'_ ct_ 1.4200 311.1492 + 2.0 6 c'_ ct2_ 1.4200 311.1492 + 2.0 2 c'_ n_ 1.3600 388.0000 + 2.0 2 c'_ n=_ 1.4050 296.2996 + 2.0 3 c'_ n=_1 1.4050 296.2996 + 2.0 3 c'_ n=_2 1.4050 296.2996 + 2.0 3 c'_ n=_3 1.4050 296.2996 + 2.0 2 c'_ np_ 1.4050 296.2996 + 2.0 2 c'_ o_ 1.3400 400.0000 + 2.0 2 c'_ o'_ 1.2200 615.3220 + 2.0 2 c'_ o-_ 1.2500 572.8860 + 2.0 2 c'_ op_ 1.3500 294.1008 + 2.0 2 c'_ s_ 1.7700 175.0035 + 2.0 2 c'_ s'_ 1.6110 510.2775 + 2.0 2 c'_ s-_ 1.6800 280.3060 + 2.0 2 c'_ sp_ 1.7400 215.3532 + 2.0 2 c'_ h_ 1.1050 340.6175 + 2.0 2 c'_ p_ 1.7200 241.3820 + 2.0 2 c'_ f_ 1.3900 217.7092 + 2.0 2 c'_ cl_ 1.7270 249.8588 + 2.0 2 c'_ br_ 1.8750 228.2808 + 2.0 2 c'_ si_ 1.8300 239.3552 + 2.0 2 c'_ i_ 2.0610 208.6024 + 2.0 2 cp_ cp_ 1.3900 480.0000 + 2.0 2 cp_ c=_ 1.5000 322.8000 + 2.0 3 cp_ c=_1 1.5000 322.8000 + 2.0 3 cp_ c=_2 1.5000 322.8000 + 2.0 3 cp_ c=_3 1.5000 322.8000 + 2.0 2 cp_ ct_ 1.4000 321.6716 + 2.0 6 cp_ ct2_ 1.4000 321.6716 + 2.0 2 cp_ na_ 1.4120 257.7752 + 2.0 2 cp_ n_ 1.4200 280.0000 + 2.0 2 cp_ n=_ 1.3850 316.0380 + 2.0 3 cp_ n=_1 1.3850 316.0380 + 2.0 3 cp_ n=_2 1.3850 316.0380 + 2.0 3 cp_ n=_3 1.3850 316.0380 + 2.0 2 cp_ np_ 1.3500 440.0000 + 2.0 2 cp_ n+_ 1.4120 251.3344 + 2.0 2 cp_ o_ 1.3700 384.0000 + 2.0 2 cp_ o'_ 1.3300 297.4852 + 2.0 2 cp_ op_ 1.3700 420.0000 + 2.0 2 cp_ s_ 1.7300 228.0000 + 2.0 2 cp_ s'_ 1.7200 239.8024 + 2.0 2 cp_ sp_ 1.7106 320.0000 + 2.0 2 cp_ h_ 1.0800 363.4164 + 2.0 2 cp_ p_ 1.7000 235.0428 + 2.0 2 cp_ f_ 1.3630 496.0000 + 2.0 2 cp_ cl_ 1.7610 314.0000 + 2.0 2 cp_ br_ 1.9200 223.6000 + 2.0 2 cp_ i_ 2.0410 217.4512 + 2.0 2 cp_ si_ 1.8100 225.1676 + 2.0 2 ci_ ci_ 1.3900 280.0000 + 2.0 2 ci_ ni_ 1.3800 320.0000 + 2.0 2 ci_ h_ 1.0800 363.4164 + 2.0 2 c=_ c=_ 1.3300 655.2000 + 2.0 3 c=_3 c=_3 1.3300 655.2000 + 2.0 3 c=_1 c=_3 1.3300 655.2000 + 2.0 3 c=_2 c=_2 1.4100 480.0000 + 2.0 3 c=_1 c=_2 1.4800 320.0000 + 2.0 3 c=_1 c=_1 1.4800 320.0000 + 2.0 3 c=_2 c=_3 1.4800 320.0000 + 2.0 2 c=_ ct_ 1.4250 337.6424 + 2.0 6 c=_ ct2_ 1.3300 655.2000 + 2.0 2 c=_ na_ 1.4370 273.7168 + 2.0 2 c=_ n_ 1.4100 279.0740 + 2.0 3 c=_1 ct_ 1.4250 337.6424 + 2.0 3 c=_1 ct2_ 1.4250 337.6424 + 2.0 3 c=_1 na_ 1.4370 273.7168 + 2.0 3 c=_1 n_ 1.4100 279.0740 + 2.0 3 c=_2 ct_ 1.4250 337.6424 + 2.0 3 c=_2 ct2_ 1.3300 655.2000 + 2.0 3 c=_2 na_ 1.4370 273.7168 + 2.0 3 c=_2 n_ 1.4100 279.0740 + 2.0 3 c=_3 ct_ 1.4250 337.6424 + 2.0 3 c=_3 ct2_ 1.3300 655.2000 + 2.0 3 c=_3 na_ 1.4370 273.7168 + 2.0 3 c=_3 n_ 1.4100 279.0740 + 2.0 2 c=_ n=_ 1.2600 560.0000 + 2.0 3 c=_3 n=_3 1.2600 560.0000 + 2.0 3 c=_1 n=_3 1.2600 560.0000 + 2.0 3 c=_3 n=_1 1.2600 560.0000 + 2.0 3 c=_2 n=_2 1.3430 493.5268 + 2.0 3 c=_1 n=_2 1.4100 331.8740 + 2.0 3 c=_2 n=_1 1.4100 331.8740 + 2.0 3 c=_1 n=_1 1.4100 331.8740 + 2.0 3 c=_3 n=_2 1.4100 331.8740 + 2.0 3 c=_2 n=_3 1.4100 331.8740 + 2.0 2 c=_ np_ 1.4100 331.8740 + 2.0 2 c=_ o_ 1.3680 355.1988 + 2.0 2 c=_ op_ 1.3550 340.5116 + 2.0 2 c=_ o'_ 1.3550 312.9116 + 2.0 2 c=_ h_ 1.0900 361.6000 + 2.0 2 c=_ p_ 1.7250 250.9988 + 2.0 2 c=_ s_ 1.7750 254.9440 + 2.0 2 c=_ sp_ 1.7450 240.9880 + 2.0 2 c=_ s'_ 1.7450 255.7880 + 2.0 2 c=_ f_ 1.3950 285.1320 + 2.0 2 c=_ cl_ 1.7320 278.5132 + 2.0 2 c=_ br_ 1.8800 253.7008 + 2.0 2 c=_ i_ 2.0660 233.4432 + 2.0 2 c=_ si_ 1.8350 241.0424 + 2.0 3 c=_1 np_ 1.4100 331.8740 + 2.0 3 c=_1 o_ 1.3680 355.1988 + 2.0 3 c=_1 op_ 1.3550 340.5116 + 2.0 3 c=_1 o'_ 1.3550 312.9116 + 2.0 3 c=_1 h_ 1.0900 361.6000 + 2.0 3 c=_1 p_ 1.7250 250.9988 + 2.0 3 c=_1 s_ 1.7750 254.9440 + 2.0 3 c=_1 sp_ 1.7450 240.9880 + 2.0 3 c=_1 s'_ 1.7450 255.7880 + 2.0 3 c=_1 f_ 1.3950 285.1320 + 2.0 3 c=_1 cl_ 1.7320 278.5132 + 2.0 3 c=_1 br_ 1.8800 253.7008 + 2.0 3 c=_1 i_ 2.0660 233.4432 + 2.0 3 c=_1 si_ 1.8350 241.0424 + 2.0 3 c=_2 np_ 1.4100 331.8740 + 2.0 3 c=_2 o_ 1.3680 355.1988 + 2.0 3 c=_2 op_ 1.3550 340.5116 + 2.0 3 c=_2 o'_ 1.3550 312.9116 + 2.0 3 c=_2 h_ 1.0900 361.6000 + 2.0 3 c=_2 p_ 1.7250 250.9988 + 2.0 3 c=_2 s_ 1.7750 254.9440 + 2.0 3 c=_2 sp_ 1.7450 240.9880 + 2.0 3 c=_2 s'_ 1.7450 255.7880 + 2.0 3 c=_2 f_ 1.3950 285.1320 + 2.0 3 c=_2 cl_ 1.7320 278.5132 + 2.0 3 c=_2 br_ 1.8800 253.7008 + 2.0 3 c=_2 i_ 2.0660 233.4432 + 2.0 3 c=_2 si_ 1.8350 241.0424 + 2.0 3 c=_3 np_ 1.4100 331.8740 + 2.0 3 c=_3 o_ 1.3680 355.1988 + 2.0 3 c=_3 op_ 1.3550 340.5116 + 2.0 3 c=_3 o'_ 1.3550 312.9116 + 2.0 3 c=_3 h_ 1.0900 361.6000 + 2.0 3 c=_3 p_ 1.7250 250.9988 + 2.0 3 c=_3 s_ 1.7750 254.9440 + 2.0 3 c=_3 sp_ 1.7450 240.9880 + 2.0 3 c=_3 s'_ 1.7450 255.7880 + 2.0 3 c=_3 f_ 1.3950 285.1320 + 2.0 3 c=_3 cl_ 1.7320 278.5132 + 2.0 3 c=_3 br_ 1.8800 253.7008 + 2.0 3 c=_3 i_ 2.0660 233.4432 + 2.0 3 c=_3 si_ 1.8350 241.0424 + 2.0 2 cr_ n=_ 1.2600 560.0000 + 2.0 3 cr_ n=_1 1.2600 560.0000 + 2.0 3 cr_ n=_2 1.2600 560.0000 + 2.0 3 cr_ n=_3 1.2600 560.0000 + 2.0 2 cr_ n_ 1.3200 388.0000 + 2.0 2 ct_ ct_ 1.2040 800.0000 + 2.0 2 ct_ nt_ 1.1580 880.0000 + 2.0 2 ct_ na_ 1.3820 286.8096 + 2.0 2 ct_ n_ 1.3550 289.4448 + 2.0 2 ct_ n=_ 1.3550 342.2448 + 2.0 3 ct_ n=_1 1.3550 342.2448 + 2.0 3 ct_ n=_2 1.3550 342.2448 + 2.0 3 ct_ n=_3 1.3550 342.2448 + 2.0 2 ct_ n+_ 1.3820 278.3768 + 2.0 2 ct_ o_ 1.3130 367.8164 + 2.0 2 ct_ s_ 1.7200 271.4328 + 2.0 2 ct_ op_ 1.3000 346.4680 + 2.0 2 ct_ o'_ 1.3000 318.8680 + 2.0 2 ct_ sp_ 1.6900 256.0344 + 2.0 2 ct_ s'_ 1.6900 270.8344 + 2.0 2 ct_ p_ 1.6700 273.4668 + 2.0 2 ct_ h_ 1.0530 316.9016 + 2.0 2 ct_ f_ 1.3400 278.3932 + 2.0 2 ct_ cl_ 1.6770 292.1952 + 2.0 2 ct_ br_ 1.8250 268.8528 + 2.0 2 ct_ i_ 2.0110 248.9268 + 2.0 2 ct_ si_ 1.7800 267.2964 + 2.0 6 ct2_ ct2_ 1.2040 800.0000 + 2.0 6 ct2_ nt_ 1.1580 880.0000 + 2.0 6 ct2_ na_ 1.3820 286.8096 + 2.0 6 ct2_ n_ 1.3550 289.4448 + 2.0 6 ct2_ n=_ 1.2600 560.0000 + 2.0 6 ct2_ n=_1 1.3550 342.2448 + 2.0 6 ct2_ n=_2 1.2600 560.0000 + 2.0 6 ct2_ n=_3 1.2600 560.0000 + 2.0 6 ct2_ n+_ 1.3820 278.3768 + 2.0 6 ct2_ o_ 1.3130 367.8164 + 2.0 6 ct2_ s_ 1.7200 271.4328 + 2.0 6 ct2_ op_ 1.3000 346.4680 + 2.0 6 ct2_ o'_ 1.1600 615.3220 + 2.0 6 ct2_ sp_ 1.6900 256.0344 + 2.0 6 ct2_ s'_ 1.6000 510.2775 + 2.0 6 ct2_ p_ 1.6700 273.4668 + 2.0 6 ct2_ h_ 1.0530 316.9016 + 2.0 6 ct2_ f_ 1.3400 278.3932 + 2.0 6 ct2_ cl_ 1.6770 292.1952 + 2.0 6 ct2_ br_ 1.8250 268.8528 + 2.0 6 ct2_ i_ 2.0110 248.9268 + 2.0 6 ct2_ si_ 1.7800 267.2964 + 2.0 2 na_ na_ 1.3940 220.8000 + 2.0 2 na_ n_ 1.3670 221.6968 + 2.0 2 na_ np_ 1.3670 274.4968 + 2.0 2 na_ n=_ 1.3670 274.4968 + 2.0 3 na_ n=_1 1.3670 274.4968 + 2.0 3 na_ n=_2 1.3670 274.4968 + 2.0 3 na_ n=_3 1.3670 274.4968 + 2.0 2 na_ n+_ 1.3940 211.1592 + 2.0 2 na_ o_ 1.3250 301.3500 + 2.0 2 na_ s_ 1.7320 206.9404 + 2.0 2 na_ op_ 1.3120 274.1760 + 2.0 2 na_ o'_ 1.3120 246.5760 + 2.0 2 na_ sp_ 1.7020 190.9752 + 2.0 2 na_ s'_ 1.7020 205.7752 + 2.0 2 na_ p_ 1.6820 210.5400 + 2.0 2 na_ h_ 1.0260 457.4592 + 2.0 2 na_ f_ 1.3520 200.9852 + 2.0 2 na_ cl_ 1.6890 226.4260 + 2.0 2 na_ br_ 1.8370 203.8340 + 2.0 2 na_ i_ 2.0230 184.0104 + 2.0 2 na_ si_ 1.7920 204.4236 + 2.0 2 n_ n_ 1.3400 220.0000 + 2.0 2 n_ np_ 1.3400 272.8000 + 2.0 2 n_ n=_ 1.3400 272.8000 + 2.0 3 n_ n=_1 1.3400 272.8000 + 2.0 3 n_ n=_2 1.3400 272.8000 + 2.0 3 n_ n=_3 1.3400 272.8000 + 2.0 2 n_ n+_ 1.3670 210.6360 + 2.0 2 n_ o_ 1.2980 301.2632 + 2.0 2 n_ s_ 1.7050 210.6208 + 2.0 2 n_ op_ 1.2850 267.1080 + 2.0 2 n_ o'_ 1.2850 239.5080 + 2.0 2 n_ sp_ 1.6750 193.4844 + 2.0 2 n_ s'_ 1.6750 208.2844 + 2.0 2 n_ p_ 1.6550 219.9524 + 2.0 2 n_ h_ 1.0260 483.4512 + 2.0 2 n_ f_ 1.3250 189.3856 + 2.0 2 n_ cl_ 1.6620 227.5604 + 2.0 2 n_ br_ 1.8100 206.3980 + 2.0 2 n_ i_ 1.9960 186.6972 + 2.0 2 n_ si_ 1.7650 216.8064 + 2.0 2 np_ np_ 1.3400 408.0000 + 2.0 2 np_ n=_ 1.3400 325.6000 + 2.0 3 np_ n=_1 1.3400 325.6000 + 2.0 3 np_ n=_2 1.3400 325.6000 + 2.0 3 np_ n=_3 1.3400 325.6000 + 2.0 2 np_ n+_ 1.3670 263.4360 + 2.0 2 np_ o_ 1.2980 354.0632 + 2.0 2 np_ o'_ 1.2850 292.3080 + 2.0 2 np_ o-_ 1.2850 319.9080 + 2.0 2 np_ op_ 1.2850 319.9080 + 2.0 2 np_ s_ 1.7050 263.4208 + 2.0 2 np_ s'_ 1.6750 261.0844 + 2.0 2 np_ sp_ 1.6750 246.2844 + 2.0 2 np_ p_ 1.6550 272.7524 + 2.0 2 np_ h_ 1.0260 483.4512 + 2.0 2 np_ f_ 1.3250 242.1856 + 2.0 2 np_ cl_ 1.6620 280.3604 + 2.0 2 np_ br_ 1.8100 259.1980 + 2.0 2 np_ i_ 1.9960 239.4972 + 2.0 2 np_ si_ 1.7650 269.6064 + 2.0 2 n=_ n=_ 1.2100 651.2000 + 2.0 3 n=_3 n=_3 1.2100 651.2000 + 2.0 3 n=_1 n=_3 1.2100 651.2000 + 2.0 3 n=_2 n=_2 1.2760 488.0000 + 2.0 3 n=_1 n=_2 1.3400 325.6000 + 2.0 3 n=_1 n=_1 1.3400 325.6000 + 2.0 2 n=_2 n=_3 1.3400 325.6000 + 2.0 2 n=_ n+_ 1.3670 263.4360 + 2.0 2 n=_ o_ 1.2980 354.0632 + 2.0 3 n=_1 n+_ 1.3670 263.4360 + 2.0 3 n=_1 o_ 1.2980 354.0632 + 2.0 3 n=_2 n+_ 1.3670 263.4360 + 2.0 3 n=_2 o_ 1.2980 354.0632 + 2.0 3 n=_3 n+_ 1.3670 263.4360 + 2.0 3 n=_3 o_ 1.2980 354.0632 + 2.0 2 n=_ o'_ 1.1600 575.8720 + 2.0 3 n=_1 o'_ 1.2850 292.3080 + 2.0 3 n=_2 o'_ 1.2225 434.0900 + 2.0 3 n=_3 o'_ 1.1600 575.8720 + 2.0 2 n=_ o-_ 1.2850 319.9080 + 2.0 3 n=_1 o-_ 1.2850 319.9080 + 2.0 3 n=_2 o-_ 1.2850 319.9080 + 2.0 3 n=_3 o-_ 1.2850 319.9080 + 2.0 2 n=_ op_ 1.2850 319.9080 + 2.0 3 n=_1 op_ 1.2850 319.9080 + 2.0 3 n=_2 op_ 1.2850 319.9080 + 2.0 3 n=_3 op_ 1.2850 319.9080 + 2.0 2 n=_ s_ 1.7050 263.4208 + 2.0 3 n=_1 s_ 1.7050 263.4208 + 2.0 3 n=_2 s_ 1.7050 263.4208 + 2.0 2 n=_3 s_ 1.7050 263.4208 + 2.0 2 n=_ sp_ 1.6750 246.2844 + 2.0 3 n=_1 sp_ 1.6750 246.2844 + 2.0 3 n=_2 sp_ 1.6750 246.2844 + 2.0 2 n=_3 sp_ 1.6750 246.2844 + 2.0 2 n=_ s'_ 1.5900 489.2400 + 2.0 3 n=_1 s'_ 1.6750 261.0844 + 2.0 3 n=_2 s'_ 1.6325 375.1624 + 2.0 3 n=_3 s'_ 1.5900 489.2400 + 2.0 2 n=_ p_ 1.6550 272.7524 + 2.0 2 n=_ h_ 1.0380 551.2061 + 2.0 2 n=_ f_ 1.3250 242.1856 + 2.0 2 n=_ cl_ 1.6620 280.3604 + 2.0 2 n=_ br_ 1.8100 259.1980 + 2.0 2 n=_ i_ 1.9960 239.4972 + 2.0 2 n=_ si_ 1.7650 269.6064 + 2.0 3 n=_1 p_ 1.6550 272.7524 + 2.0 3 n=_1 h_ 1.0380 551.2061 + 2.0 3 n=_1 f_ 1.3250 242.1856 + 2.0 3 n=_1 cl_ 1.6620 280.3604 + 2.0 3 n=_1 br_ 1.8100 259.1980 + 2.0 3 n=_1 i_ 1.9960 239.4972 + 2.0 3 n=_1 si_ 1.7650 269.6064 + 2.0 3 n=_2 p_ 1.6550 272.7524 + 2.0 3 n=_2 h_ 1.0380 551.2061 + 2.0 3 n=_2 f_ 1.3250 242.1856 + 2.0 3 n=_2 cl_ 1.6620 280.3604 + 2.0 3 n=_2 br_ 1.8100 259.1980 + 2.0 3 n=_2 i_ 1.9960 239.4972 + 2.0 3 n=_2 si_ 1.7650 269.6064 + 2.0 3 n=_3 p_ 1.6550 272.7524 + 2.0 3 n=_3 h_ 1.0380 551.2061 + 2.0 3 n=_3 f_ 1.3250 242.1856 + 2.0 3 n=_3 cl_ 1.6620 280.3604 + 2.0 3 n=_3 br_ 1.8100 259.1980 + 2.0 3 n=_3 i_ 1.9960 239.4972 + 2.0 3 n=_3 si_ 1.7650 269.6064 + 2.0 2 n+_ n+_ 1.3940 193.5604 + 2.0 2 n+_ o_ 1.3250 291.0020 + 2.0 2 n+_ s_ 1.7320 200.1168 + 2.0 2 n+_ op_ 1.3120 261.7060 + 2.0 2 n+_ o'_ 1.3120 234.1060 + 2.0 2 n+_ sp_ 1.7020 183.2952 + 2.0 2 n+_ s'_ 1.7020 198.0952 + 2.0 2 n+_ p_ 1.6820 209.1536 + 2.0 2 n+_ h_ 1.0650 461.1848 + 2.0 2 n+_ f_ 1.3520 178.0372 + 2.0 2 n+_ cl_ 1.6890 217.7248 + 2.0 2 n+_ br_ 1.8370 196.5940 + 2.0 2 n+_ i_ 2.0230 177.2764 + 2.0 2 n+_ si_ 1.7920 206.9412 + 2.0 2 nz_ nz_ 1.0976 1632.4955 + 2.0 2 nt_ nt_ 1.0976 1632.4955 + 2.0 2 o_ o_ 1.2080 833.6868 + 2.0 2 o_ s_ 1.6930 288.0848 + 2.0 2 o_ op_ 1.2430 350.7720 + 2.0 2 o_ o'_ 1.2430 323.1720 + 2.0 2 o_ sp_ 1.6330 271.9584 + 2.0 2 o_ s'_ 1.6330 286.7584 + 2.0 2 o_ p_ 1.6100 245.2000 + 2.0 2 o_ si_ 1.6650 392.8000 + 2.0 2 o_ h_ 0.9600 493.8480 + 2.0 2 o_ f_ 1.4180 224.0000 + 2.0 2 o_ cl_ 1.6500 307.0632 + 2.0 2 o_ br_ 1.7980 284.7988 + 2.0 2 o_ i_ 1.9840 264.9868 + 2.0 2 o'_ o'_ 1.1100 484.8000 + 2.0 2 o'_ op_ 1.2300 272.4000 + 2.0 2 o'_ s_ 1.5900 360.4188 + 2.0 2 o'_ sp_ 1.5600 341.2736 + 2.0 2 o'_ s'_ 1.5400 421.5188 + 2.0 2 o'_ p_ 1.4800 524.0000 + 2.0 2 o'_ h_ 0.9830 458.4610 + 2.0 2 o'_ f_ 1.2700 204.0505 + 2.0 2 o'_ cl_ 1.6070 251.7939 + 2.0 2 o'_ br_ 1.7550 233.2954 + 2.0 2 o'_ i_ 1.9410 213.2317 + 2.0 2 o'_ si_ 1.6500 454.7464 + 2.0 2 op_ op_ 1.2300 300.0000 + 2.0 2 op_ s_ 1.6800 266.7748 + 2.0 2 op_ sp_ 1.6500 247.8440 + 2.0 2 op_ s'_ 1.6200 262.9744 + 2.0 2 op_ p_ 1.6300 286.0904 + 2.0 2 op_ h_ 0.9830 486.0610 + 2.0 2 op_ f_ 1.2700 231.6505 + 2.0 2 op_ cl_ 1.6070 279.3939 + 2.0 2 op_ br_ 1.7550 260.8954 + 2.0 2 op_ i_ 1.9410 240.8317 + 2.0 2 op_ si 1.5870 292.2400 + 2.0 2 o-_ p_ 1.4800 428.0000 + 2.0 2 s_ s_ 2.0547 180.0000 + 2.0 2 s_ sp_ 2.0400 175.1260 + 2.0 2 s_ s'_ 2.0400 189.9260 + 2.0 2 s_ p_ 2.0200 186.8792 + 2.0 2 s_ h_ 1.3300 274.1288 + 2.0 2 s_ f_ 1.6900 204.8184 + 2.0 2 s_ cl_ 2.0270 212.0812 + 2.0 2 s_ br_ 2.1750 187.8836 + 2.0 2 s_ i_ 2.3610 167.7624 + 2.0 2 s_ si_ 2.1300 177.2928 + 2.0 2 s'_ s'_ 1.9700 320.0000 + 2.0 2 s'_ p_ 1.9700 255.2524 + 2.0 2 s'_ h_ 1.3730 316.8138 + 2.0 2 s'_ f_ 1.6600 195.3021 + 2.0 2 s'_ cl_ 1.9970 211.1368 + 2.0 2 s'_ br_ 2.1450 187.6017 + 2.0 2 s'_ i_ 2.3310 167.6272 + 2.0 2 s'_ si_ 2.0800 247.5744 + 2.0 2 s-_ p_ 1.9800 210.9800 + 2.0 2 sp_ sp_ 2.0100 160.0000 + 2.0 2 sp_ s'_ 1.9900 240.0000 + 2.0 2 sp_ p_ 1.9900 175.1796 + 2.0 2 sp_ h_ 1.3730 236.5449 + 2.0 2 sp_ f_ 1.6600 180.5021 + 2.0 2 sp_ cl_ 1.9970 196.3368 + 2.0 2 sp_ br_ 2.1450 172.8017 + 2.0 2 sp_ i_ 2.3310 152.8272 + 2.0 2 sp_ si_ 2.1000 167.4260 + 2.0 2 p_ p_ 1.9700 176.0000 + 2.0 2 p_ h_ 1.4300 224.0000 + 2.0 2 p_ f_ 1.5400 230.3664 + 2.0 2 p_ cl_ 2.0430 208.8228 + 2.0 2 p_ br_ 2.1800 183.1472 + 2.0 2 p_ i_ 2.3110 162.7080 + 2.0 2 p_ si_ 1.9170 168.2072 + 2.0 2 h_ h_ 0.7461 398.7301 + 2.0 2 h_ f_ 1.0230 520.7304 + 2.0 2 h_ cl_ 1.3600 345.9024 + 2.0 2 h_ br_ 1.5080 314.1728 + 2.0 2 h_ i_ 1.6940 292.0432 + 2.0 2 h_ si_ 1.4630 288.3168 + 2.0 2 d_ d_ 0.7416 398.2392 + 2.0 2 f_ f_ 1.4170 259.0683 + 2.0 2 f_ cl_ 1.6470 207.1180 + 2.0 2 f_ br_ 1.7950 193.5000 + 2.0 2 f_ i_ 1.9810 174.1664 + 2.0 2 f_ si_ 1.5870 297.3400 + 2.0 2 cl_ cl_ 1.9880 236.5339 + 2.0 2 cl_ br_ 2.1320 209.1876 + 2.0 2 cl_ i_ 2.3180 189.3396 + 2.0 2 cl_ si_ 2.0870 207.9748 + 2.0 2 br_ br_ 2.2900 175.6329 + 2.0 2 br_ i_ 2.4660 165.6156 + 2.0 2 br_ si_ 2.2350 180.2320 + 2.0 2 i_ i_ 2.6620 123.2110 + 2.0 2 i_ si_ 2.4210 158.9664 + 2.0 2 si_ si_ 2.1900 144.0000 + +#quadratic_angle cff91_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 2 c3m_ c3m_ *7 109.5000 46.0000 + 2.0 2 c4m_ c3m_ *7 109.5000 46.0000 + 2.0 2 c_ c3m_ *7 109.5000 46.0000 + 2.0 2 n_ c3m_ *6 109.5000 50.0000 + 2.0 2 n3m_ c3m_ *6 109.5000 50.0000 + 2.0 2 n4m_ c3m_ *6 109.5000 50.0000 + 2.0 2 n3m_ c3m_ c3m_ 60.0000 50.0000 + 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 2 n_ c3m_ c_ 112.0000 50.0000 + 2.0 2 n_ c3m_ c3m_ 112.0000 50.0000 + 2.0 2 n_ c3m_ c4m_ 112.0000 50.0000 + 2.0 2 o_ c3m_ *5 109.5000 70.0000 + 2.0 2 o'_ c3m_ *5 109.5000 70.0000 + 2.0 2 o3e_ c3m_ *5 109.5000 70.0000 + 2.0 2 o3e_ c3m_ c3m_ 60.0000 70.0000 + 2.0 2 o4e_ c3m_ *5 109.5000 70.0000 + 2.0 2 s_ c3m_ *4 109.5000 62.0000 + 2.0 2 s'_ c3m_ *4 109.5000 62.0000 + 2.0 2 s3e_ c3m_ *4 109.5000 62.0000 + 2.0 2 s3e_ c3m_ c3m_ 60.0000 62.0000 + 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 2 s4e_ c3m_ *4 109.5000 62.0000 + 2.0 2 h_ c3m_ *2 109.5000 44.0000 + 2.0 2 f_ c3m_ *3 107.8000 95.0000 + 2.0 2 f_ c3m_ h_ 107.1000 62.0000 + 2.0 2 si_ c3m_ *1 112.3000 34.6000 + 2.0 2 * c3m_ * 109.5000 60.0000 + 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 2 c3m_ c4m_ *7 109.5000 46.0000 + 2.0 2 c4m_ c4m_ *7 109.5000 46.0000 + 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 2 c_ c4m_ *7 109.5000 46.0000 + 2.0 2 n_ c4m_ *6 109.5000 50.0000 + 2.0 2 n3m_ c4m_ *6 109.5000 50.0000 + 2.0 2 n4m_ c4m_ *6 109.5000 50.0000 + 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 2 n_ c4m_ c_ 112.0000 50.0000 + 2.0 2 n_ c4m_ c3m_ 112.0000 50.0000 + 2.0 2 n_ c4m_ c4m_ 112.0000 50.0000 + 2.0 2 o_ c4m_ *5 109.5000 70.0000 + 2.0 2 o'_ c4m_ *5 109.5000 70.0000 + 2.0 2 o3e_ c4m_ *5 109.5000 70.0000 + 2.0 2 o4e_ c4m_ *5 109.5000 70.0000 + 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 2 s_ c4m_ *4 109.5000 62.0000 + 2.0 2 s'_ c4m_ *4 109.5000 62.0000 + 2.0 2 s3e_ c4m_ *4 109.5000 62.0000 + 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 2 s4e_ c4m_ *4 109.5000 62.0000 + 2.0 2 h_ c4m_ *2 109.5000 44.0000 + 2.0 2 f_ c4m_ *3 107.8000 95.0000 + 2.0 2 f_ c4m_ h_ 107.1000 62.0000 + 2.0 2 si_ c4m_ *1 112.3000 34.6000 + 2.0 2 * c4m_ * 109.5000 60.0000 + 2.0 2 c3m_ c_ *7 109.5000 46.0000 + 2.0 2 c4m_ c_ *7 109.5000 46.0000 + 2.0 2 n3m_ c_ *6 109.5000 50.0000 + 2.0 2 n4m_ c_ *6 109.5000 50.0000 + 2.0 2 n3m_ c_ c_ 114.0000 50.0000 + 2.0 2 n4m_ c_ c_ 114.0000 50.0000 + 2.0 2 n_ c_ c3m_ 114.0000 50.0000 + 2.0 2 n_ c_ c4m_ 114.0000 50.0000 + 2.0 2 s3m_ c_ *4 109.5000 62.0000 + 2.0 2 s4m_ c_ *4 109.5000 62.0000 + 2.0 2 c3m_ c'_ *9 120.0000 40.0000 + 2.0 2 c4m_ c'_ *9 120.0000 40.0000 + 2.0 2 n3m_ c'_ *8 120.0000 53.5000 + 2.0 2 n4m_ c'_ *8 120.0000 53.5000 + 2.0 2 s3e_ c'_ *5 120.0000 40.0000 + 2.0 2 s4e_ c'_ *5 120.0000 40.0000 + 2.0 2 n3m_ c'_ c_ 114.0000 82.0000 + 2.0 2 n4m_ c'_ c_ 114.0000 82.0000 + 2.0 2 o'_ c'_ n3m_ 125.0000 145.0000 + 2.0 2 o'_ c'_ n4m_ 123.0000 145.0000 + 2.0 2 c3m_ cp_ *7 120.0000 80.0000 + 2.0 2 c4m_ cp_ *7 120.0000 80.0000 + 2.0 2 n3m_ cp_ *6 120.0000 102.0000 + 2.0 2 n4m_ cp_ *6 120.0000 102.0000 + 2.0 2 s3e_ cp_ *4 120.0000 89.0000 + 2.0 2 s4e_ cp_ *4 120.0000 89.0000 + 2.0 2 c3m_ c=_ *7 120.0000 36.2000 + 2.0 2 c4m_ c=_ *7 120.0000 36.2000 + 2.0 2 n3m_ c=_ *6 120.0000 90.0000 + 2.0 2 n4m_ c=_ *6 120.0000 90.0000 + 2.0 2 s3e_ c=_ *4 120.0000 40.0000 + 2.0 2 s4e_ c=_ *4 120.0000 40.0000 + 2.0 2 c3m_ na_ *9 109.0000 80.0000 + 2.0 2 c4m_ na_ *9 109.0000 80.0000 + 2.0 2 n3m_ na_ *8 109.0000 80.0000 + 2.0 2 n4m_ na_ *8 109.0000 80.0000 + 2.0 2 s3e_ na_ *5 109.0000 80.0000 + 2.0 2 s4e_ na_ *5 109.0000 80.0000 + 2.0 2 c_ n3m_ *9 114.0000 80.0000 + 2.0 2 c_ n3m_ c3m_ 113.0000 80.0000 + 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 2 n_ n3m_ *8 109.0000 80.0000 + 2.0 2 n3m_ n3m_ *8 109.0000 80.0000 + 2.0 2 n4m_ n3m_ *8 109.0000 80.0000 + 2.0 2 o_ n3m_ *7 109.0000 80.0000 + 2.0 2 o'_ n3m_ *6 114.0000 80.0000 + 2.0 2 s_ n3m_ *5 109.0000 80.0000 + 2.0 2 s3e_ n3m_ *5 109.0000 80.0000 + 2.0 2 s4e_ n3m_ *5 109.0000 80.0000 + 2.0 2 s'_ n3m_ *4 114.0000 80.0000 + 2.0 2 h_ n3m_ *3 110.0000 41.6000 + 2.0 2 h_ n3m_ c3m_ 110.0000 41.6000 + 2.0 2 f_ n3m_ *2 109.0000 80.0000 + 2.0 2 si_ n3m_ *1 109.0000 41.6000 + 2.0 2 * n3m_ * 109.0000 80.0000 + 2.0 2 c_ n4m_ *9 110.0000 80.0000 + 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 2 n_ n4m_ *8 109.0000 80.0000 + 2.0 2 n3m_ n4m_ *8 109.0000 80.0000 + 2.0 2 n4m_ n4m_ *8 109.0000 80.0000 + 2.0 2 o_ n4m_ *7 109.0000 80.0000 + 2.0 2 o'_ n4m_ *6 114.0000 80.0000 + 2.0 2 s_ n4m_ *5 109.0000 80.0000 + 2.0 2 s3e_ n4m_ *5 109.0000 80.0000 + 2.0 2 s4e_ n4m_ *5 109.0000 80.0000 + 2.0 2 s'_ n4m_ *4 114.0000 80.0000 + 2.0 2 h_ n4m_ *3 110.0000 41.6000 + 2.0 2 h_ n4m_ c4m_ 110.0000 41.6000 + 2.0 2 f_ n4m_ *2 109.0000 80.0000 + 2.0 2 si_ n4m_ *1 109.0000 41.6000 + 2.0 2 * n4m_ * 109.0000 80.0000 + 2.0 2 c3m_ n_ *9 120.0000 50.0000 + 2.0 2 c4m_ n_ *9 120.0000 50.0000 + 2.0 2 s3e_ n_ *5 120.0000 50.0000 + 2.0 2 s4e_ n_ *5 120.0000 50.0000 + 2.0 2 c3m_ np_ *7 120.0000 75.0000 + 2.0 2 c4m_ np_ *7 120.0000 75.0000 + 2.0 2 s3e_ np_ *4 120.0000 75.0000 + 2.0 2 s4e_ np_ *4 120.0000 75.0000 + 2.0 2 c3m_ o_ *7 109.5000 60.0000 + 2.0 2 c4m_ o_ *7 109.5000 60.0000 + 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 2 n3m_ o_ *6 120.0000 72.0000 + 2.0 2 n4m_ o_ *6 120.0010 72.0000 + 2.0 2 s3e_ o_ *4 109.5000 60.0000 + 2.0 2 s4e_ o_ *4 109.5000 60.0000 + 2.0 2 * op_ * 108.0000 75.0000 + 2.0 2 si_ op_ *1 106.0000 27.5000 + 2.0 2 c3m_ s_ *7 99.0000 58.0000 + 2.0 2 c4m_ s_ *7 99.0000 58.0000 + 2.0 2 n3m_ s_ *6 113.1000 42.3000 + 2.0 2 n4m_ s_ *6 113.1000 42.3000 + 2.0 2 s3e_ s_ *4 103.5000 75.0000 + 2.0 2 s4e_ s_ *4 103.5000 75.0000 + 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 2 c3m_ s3e_ *7 99.0000 58.0000 + 2.0 2 c4m_ s3e_ *7 99.0000 58.0000 + 2.0 2 c_ s3e_ *7 99.0000 58.0000 + 2.0 2 n_ s3e_ *6 113.1000 42.3000 + 2.0 2 n3m_ s3e_ *6 113.1000 42.3000 + 2.0 2 n4m_ s3e_ *6 113.1000 42.3000 + 2.0 2 o_ s3e_ *5 113.1000 42.3000 + 2.0 2 o'_ s3e_ *5 113.1000 42.3000 + 2.0 2 s3e_ s3e_ *4 103.5000 75.0000 + 2.0 2 s4e_ s3e_ *4 103.5000 75.0000 + 2.0 2 s'_ s3e_ *4 109.5000 75.0000 + 2.0 2 s_ s3e_ *4 109.5000 75.0000 + 2.0 2 h_ s3e_ *2 112.0000 31.8000 + 2.0 2 f_ s3e_ *3 109.5000 75.0000 + 2.0 2 si_ s3e_ *1 109.5000 48.0000 + 2.0 2 * s3e_ * 109.5000 75.0000 + 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 2 c3m_ s4e_ *7 99.0000 58.0000 + 2.0 2 c4m_ s4e_ *7 99.0000 58.0000 + 2.0 2 c_ s4e_ *7 99.0000 58.0000 + 2.0 2 n_ s4e_ *6 113.1000 42.3000 + 2.0 2 n3m_ s4e_ *6 113.1000 42.3000 + 2.0 2 n4m_ s4e_ *6 113.1000 42.3000 + 2.0 2 o_ s4e_ *5 113.1000 42.3000 + 2.0 2 o'_ s4e_ *5 113.1000 42.3000 + 2.0 2 s3e_ s4e_ *4 103.5000 75.0000 + 2.0 2 s4e_ s4e_ *4 103.5000 75.0000 + 2.0 2 s'_ s4e_ *4 109.5000 75.0000 + 2.0 2 s_ s4e_ *4 109.5000 75.0000 + 2.0 2 h_ s4e_ *2 112.0000 31.8000 + 2.0 2 f_ s4e_ *3 109.5000 75.0000 + 2.0 2 si_ s4e_ *1 109.5000 48.0000 + 2.0 2 * s4e_ * 109.5000 75.0000 + 2.0 2 c3m_ sp_ *7 92.5670 126.5060 + 2.0 2 c4m_ sp_ *7 92.5670 126.5060 + 2.0 2 c3m_ p_ *9 109.5000 45.0000 + 2.0 2 c4m_ p_ *9 109.5000 45.0000 + 2.0 2 c3m_ si_ *7 113.5000 44.4000 + 2.0 2 c4m_ si_ *7 113.5000 44.4000 + 2.0 2 c_ c_ *7 109.5000 46.0000 + 2.0 2 n_ c_ *6 109.5000 50.0000 + 2.0 2 n_ c_ c_ 114.0000 50.0000 + 2.0 2 o_ c_ *5 109.5000 70.0000 + 2.0 2 s_ c_ *4 109.5000 62.0000 + 2.0 2 s'_ c_ *4 109.5000 62.0000 + 2.0 2 c_ c_ o_ 110.5000 46.0000 + 2.0 2 c_ c_ s_ 115.0000 46.0000 + 2.0 2 h_ c_ *2 109.5000 44.0000 + 2.0 2 f_ c_ *3 107.8000 95.0000 + 2.0 2 f_ c_ h_ 107.1000 62.0000 + 2.0 2 si_ c_ *1 112.3000 34.6000 + 2.0 2 * c_ * 109.5000 60.0000 + 2.0 2 c_ c'_ c_ 115.0000 40.0000 + 2.0 2 c_ c'_ *9 120.0000 40.0000 + 2.0 2 n_ c'_ *8 120.0000 53.5000 + 2.0 2 o_ c'_ *7 110.0000 122.0000 + 2.0 2 o'_ c'_ *6 120.0000 68.0000 + 2.0 2 s_ c'_ *5 120.0000 40.0000 + 2.0 2 s'_ c'_ *4 123.0000 80.0000 + 2.0 2 h_ c'_ *2 110.0000 55.0000 + 2.0 2 n_ c'_ n_ 120.0000 102.0000 + 2.0 2 n_ c'_ c_ 114.0000 82.0000 + 2.0 2 o'_ c'_ o_ 123.0000 145.0000 + 2.0 2 o'_ c'_ h_ 120.0000 55.0000 + 2.0 2 o'_ c'_ n_ 123.0000 145.0000 + 2.0 2 h_ c'_ h_ 117.0200 26.3900 + 2.0 2 f_ c'_ *3 120.0000 99.0000 + 2.0 2 si_ c'_ *1 120.0000 34.6000 + 2.0 2 * c'_ * 120.0000 65.0000 + 2.0 2 c_ cp_ *7 120.0000 80.0000 + 2.0 2 n_ cp_ *6 120.0000 102.0000 + 2.0 2 o_ cp_ *5 120.0000 60.0000 + 2.0 2 o'_ cp_ *5 120.0000 60.0000 + 2.0 2 s_ cp_ *4 120.0000 89.0000 + 2.0 2 s_ cp_ c_ 114.0000 89.0000 + 2.0 2 s'_ cp_ *4 120.0000 60.0000 + 2.0 2 h_ cp_ *2 120.0000 37.0000 + 2.0 2 f_ cp_ *3 120.0000 99.0000 + 2.0 2 si_ cp_ *1 120.0000 34.6000 + 2.0 2 * cp_ * 120.0000 65.0000 + 2.0 2 c_ c=_ *7 120.0000 36.2000 + 2.0 2 n_ c=_ *6 120.0000 90.0000 + 2.0 2 o_ c=_ *5 120.0000 68.0000 + 2.0 2 o'_ c=_ *5 120.0000 68.0000 + 2.0 2 s'_ c=_ *4 120.0000 40.0000 + 2.0 2 s_ c=_ *4 120.0000 40.0000 + 2.0 2 h_ c=_ *2 120.0000 37.5000 + 2.0 2 f_ c=_ *3 120.0000 96.0000 + 2.0 2 si_ c=_ *1 120.0000 34.6000 + 2.0 2 * c=_ * 120.0000 60.0000 + 2.0 2 * ct_ * 180.0000 200.0000 + 2.0 6 * ct2_ * 180.0000 200.0000 + 2.0 2 c_ na_ *9 109.0000 80.0000 + 2.0 2 n_ na_ *8 109.0000 80.0000 + 2.0 2 o_ na_ *7 109.0000 80.0000 + 2.0 2 o'_ na_ *6 114.0000 80.0000 + 2.0 2 s_ na_ *5 109.0000 80.0000 + 2.0 2 s'_ na_ *4 114.0000 80.0000 + 2.0 2 f_ na_ *2 109.0000 80.0000 + 2.0 2 h_ na_ *3 110.0000 41.6000 + 2.0 2 si_ na_ *1 109.0000 41.6000 + 2.0 2 * na_ * 109.0000 80.0000 + 2.0 2 c_ n_ *9 120.0000 50.0000 + 2.0 2 n_ n_ *8 120.0000 50.0000 + 2.0 2 o_ n_ *7 120.0000 50.0000 + 2.0 2 o'_ n_ *6 120.0000 80.0000 + 2.0 2 s_ n_ *5 120.0000 50.0000 + 2.0 2 s'_ n_ *4 120.0000 70.0000 + 2.0 2 f_ n_ *2 120.0000 50.0000 + 2.0 2 h_ n_ *3 122.0000 35.0000 + 2.0 2 si_ n_ *1 120.0000 35.0000 + 2.0 2 * n_ * 120.0000 50.0000 + 2.0 2 c_ np_ *7 120.0000 75.0000 + 2.0 2 n_ np_ *6 120.0000 75.0000 + 2.0 2 o_ np_ *5 120.0000 75.0000 + 2.0 2 o'_ np_ *5 120.0000 75.0000 + 2.0 2 s_ np_ *4 120.0000 75.0000 + 2.0 2 s'_ np_ *4 120.0000 75.0000 + 2.0 2 f_ np_ *2 120.0000 75.0000 + 2.0 2 h_ np_ *3 120.0000 27.5000 + 2.0 2 si_ np_ *1 120.0000 27.5000 + 2.0 2 * np_ * 120.0000 75.0000 + 2.0 2 * nt_ * 180.0 50.0 + 2.0 2 c_ o_ *7 109.5000 60.0000 + 2.0 2 n_ o_ *6 120.0000 72.0000 + 2.0 2 o_ o_ *5 109.5000 60.0000 + 2.0 2 o'_ o_ *5 109.5000 60.0000 + 2.0 2 s_ o_ *4 109.5000 60.0000 + 2.0 2 s'_ o_ *4 109.5000 60.0000 + 2.0 2 h_ o_ *2 109.0000 58.5000 + 2.0 2 h_ o*_ h_ 104.5000 50.0000 + 2.0 2 f_ o_ *3 109.5000 60.0000 + 2.0 2 si_ o_ *1 124.1000 56.4000 + 2.0 2 si_ o_ si 149.8000 31.1000 + 2.0 2 * o_ * 109.5000 60.0000 + 2.0 2 c_ s_ *7 102.0000 58.0000 + 2.0 2 n_ s_ *6 113.1000 42.3000 + 2.0 2 o_ s_ *5 113.1000 42.3000 + 2.0 2 o'_ s_ *5 113.1000 42.3000 + 2.0 2 s_ s_ *4 103.5000 75.0000 + 2.0 2 s'_ s_ *4 109.5000 75.0000 + 2.0 2 h_ s_ *2 112.0000 31.8000 + 2.0 2 f_ s_ *3 109.5000 75.0000 + 2.0 2 si_ s_ *1 109.5000 48.0000 + 2.0 2 * s_ * 109.5000 50.0000 + 2.0 2 c_ sp_ *7 92.5670 126.5060 + 2.0 2 n_ sp_ *6 92.5670 126.5060 + 2.0 2 o_ sp_ *5 92.5670 126.5060 + 2.0 2 o'_ sp_ *5 92.5670 126.5060 + 2.0 2 s_ sp_ *4 92.5670 126.5060 + 2.0 2 s'_ sp_ *4 92.5670 126.5060 + 2.0 2 h_ sp_ *2 96.0000 48.0000 + 2.0 2 f_ sp_ *3 92.5670 126.5060 + 2.0 2 si_ sp_ *1 96.0000 48.0000 + 2.0 2 * sp_ * 92.5670 120.0000 + 2.0 2 c_ p_ *9 109.5000 45.0000 + 2.0 2 n_ p_ *8 109.5000 45.0000 + 2.0 2 o_ p_ *7 109.5000 45.0000 + 2.0 2 o'_ p_ *6 120.0000 110.0000 + 2.0 2 s_ p_ *5 109.5000 45.0000 + 2.0 2 s'_ p_ *4 120.0000 100.0000 + 2.0 2 h_ p_ *2 109.5000 45.0000 + 2.0 2 f_ p_ *3 109.5000 45.0000 + 2.0 2 si_ p_ *1 109.5000 30.0000 + 2.0 2 * p_ * 109.5000 45.0000 + 2.0 2 c_ si_ *7 113.5000 44.4000 + 2.0 2 n_ si_ *6 113.5000 44.4000 + 2.0 2 o_ si_ *5 113.1000 42.3000 + 2.0 2 s_ si_ *4 113.1000 42.3000 + 2.0 2 h_ si_ *2 112.0000 31.8000 + 2.0 2 f_ si_ *3 117.3000 44.1000 + 2.0 2 si_ si_ *1 113.4000 33.3000 + 2.0 2 * si_ * 113.5000 44.4000 + + + +#torsion_1 cff91_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 2 * c_ n3n_ * 0.0500 3 0. + 2.0 2 * c'_ n3n_ * 0.7000 2 180. + 2.0 2 * cp_ n3n_ * 0.5000 2 180. + 2.0 2 * c=_ n3n_ * 0.5000 2 180. + 2.0 3 * c=_1 n3n_ * 0.7000 2 180. + 2.0 3 * c=_2 n3n_ * 0.7000 2 180. + 2.0 3 * c=_3 n3n_ * 0.7000 2 180. + 2.0 2 * ct_ n3n_ * 0.0000 0 0. + 2.0 2 * na_ n3n_ * 0.0000 0 0. + 2.0 2 * n_ n3n_ * 0.0500 2 180. + 2.0 2 * n3n_ n3n_ * 0.0500 2 180. + 2.0 2 * np_ n3n_ * 0.0500 2 180. + 2.0 2 * n=_ n3n_ * 0.0500 2 180. + 2.0 3 * n=_1 n3n_ * 0.0500 2 180. + 2.0 3 * n=_2 n3n_ * 0.0500 2 180. + 2.0 3 * n=_3 n3n_ * 0.0500 2 180. + 2.0 2 * o_ n3n_ * 0.3000 3 0. + 2.0 2 * s_ n3n_ * 0.3000 2 0. + 2.0 2 * si_ n3n_ * 0.0500 3 0. + 2.0 2 * c_ c_ * 0.1580 3 0. + 2.0 2 * c_ c'_ * 0.0000 0 0. + 2.0 2 * c_ cp_ * 0.0000 0 0. + 2.0 2 * c_ c=_ * 0.2110 3 0. + 2.0 3 * c_ c=_1 * 0.2110 3 0. + 2.0 3 * c_ c=_2 * 0.2110 3 0. + 2.0 3 * c_ c=_3 * 0.2110 3 0. + 2.0 2 * c_ ct_ * 0.0000 0 0. + 2.0 2 * c_ na_ * 0.0500 3 0. + 2.0 2 * c_ n_ * 0.0000 0 0. + 2.0 2 * c_ np_ * 0.0000 0 0. + 2.0 2 * c_ n=_ * 0.0000 0 0. + 2.0 3 * c_ n=_1 * 0.0000 0 0. + 2.0 3 * c_ n=_2 * 0.0000 0 0. + 2.0 3 * c_ n=_3 * 0.0000 0 0. + 2.0 2 * c_ o_ * 0.1300 3 0. + 2.0 2 * c_ s_ * 0.1367 3 0. + 2.0 2 * c_ p_ * 0.0000 0 0. + 2.0 2 * c_ si_ * 0.1111 3 0. + 2.0 2 * c'_ c'_ * 0.4500 2 180. + 2.0 2 * c'_ cp_ * 2.5000 2 180. + 2.0 2 * c'_ c=_ * 0.4500 2 180. + 2.0 3 * c'_ c=_1 * 0.4500 2 180. + 2.0 3 * c'_ c=_2 * 0.4500 2 180. + 2.0 3 * c'_ c=_3 * 0.4500 2 180. + 2.0 2 * c'_ ct_ * 0.0000 0 0. + 2.0 2 * c'_ n_ * 3.2000 2 180. + 2.0 2 * c'_ n_ h_ 1.2000 2 180. + 2.0 2 * c'_ n=_ * 0.9000 2 180. + 2.0 3 * c'_ n=_1 * 0.9000 2 180. + 2.0 3 * c'_ n=_2 * 0.9000 2 180. + 2.0 3 * c'_ n=_3 * 0.9000 2 180. + 2.0 2 * c'_ np_ * 5.0000 2 180. + 2.0 2 * c'_ np_ h 1.0000 2 180. + 2.0 2 * c'_ o_ * 2.2500 2 180. + 2.0 2 * c'_ op_ * 2.2500 2 180. + 2.0 2 * c'_ s_ * 1.5000 2 180. + 2.0 2 * c'_ sp_ * 1.5000 2 180. + 2.0 2 * c'_ si_ * 0.0000 0 0. + 2.0 2 * cp_ cp_ * 3.0000 2 180. + 2.0 2 * cp_ c=_ * 0.5000 2 180. + 2.0 3 * cp_ c=_1 * 0.5000 2 180. + 2.0 3 * cp_ c=_2 * 0.5000 2 180. + 2.0 3 * cp_ c=_3 * 0.5000 2 180. + 2.0 2 * cp_ ct_ * 0.0000 0 0. + 2.0 2 * cp_ na_ * 2.2500 2 180. + 2.0 2 * cp_ n_ * 2.2500 2 180. + 2.0 2 * cp_ np_ * 2.0000 2 180. + 2.0 2 * cp_ np_ h_ 1.0000 2 180. + 2.0 2 * cp_ n=_ * 1.2500 2 180. + 2.0 3 * cp_ n=_1 * 1.2500 2 180. + 2.0 3 * cp_ n=_2 * 1.2500 2 180. + 2.0 3 * cp_ n=_3 * 1.2500 2 180. + 2.0 2 * cp_ o_ * 1.8000 2 180. + 2.0 2 * cp_ o_ h_ 0.7500 2 180. + 2.0 2 * cp_ op_ * 6.0000 2 180. + 2.0 2 * cp_ s_ * 1.5000 2 180. + 2.0 2 * cp_ sp_ * 6.0000 2 180. + 2.0 2 * cp_ si_ * 0.1667 3 0. + 2.0 2 * cp_ p_ * 0.2500 3 0. + 2.0 2 * c=_ c=_ * 4.0750 2 180. + 2.0 3 * c=_3 c=_3 * 4.0750 2 180. + 2.0 3 * c=_1 c=_3 * 4.0750 2 180. + 2.0 3 * c=_2 c=_2 * 3.0000 2 180. + 2.0 3 * c=_1 c=_1 * 0.6250 2 180. + 2.0 3 * c=_1 c=_2 * 0.6250 2 180. + 2.0 3 * c=_2 c=_3 * 0.6250 2 180. + 2.0 2 * c=_ ct_ * 0.0000 0 0. + 2.0 2 * c=_ na_ * 0.0000 0 0. + 2.0 2 * c=_ n_ * 1.2500 2 180. + 2.0 2 * c=_ np_ * 1.5000 2 180. + 2.0 2 * c=_ np_ h_ 0.7500 2 180. + 2.0 3 * c=_1 ct_ * 0.0000 0 0. + 2.0 3 * c=_1 na_ * 0.0000 0 0. + 2.0 3 * c=_1 n_ * 1.2500 2 180. + 2.0 3 * c=_1 np_ * 1.5000 2 180. + 2.0 3 * c=_1 np_ h_ 0.7500 2 180. + 2.0 3 * c=_2 ct_ * 0.0000 0 0. + 2.0 3 * c=_2 na_ * 0.0000 0 0. + 2.0 3 * c=_2 n_ * 1.2500 2 180. + 2.0 3 * c=_2 np_ * 1.5000 2 180. + 2.0 3 * c=_2 np_ h_ 0.7500 2 180. + 2.0 3 * c=_3 ct_ * 0.0000 0 0. + 2.0 3 * c=_3 na_ * 0.0000 0 0. + 2.0 3 * c=_3 n_ * 1.2500 2 180. + 2.0 3 * c=_3 np_ * 1.5000 2 180. + 2.0 3 * c=_3 np_ h_ 0.7500 2 180. + 2.0 2 * c=_ n=_ * 8.1500 2 180. + 2.0 3 * c=_3 n=_3 * 8.1500 2 180. + 2.0 3 * c=_1 n=_3 * 8.1500 2 180. + 2.0 3 * c=_3 n=_1 * 8.1500 2 180. + 2.0 3 * c=_2 n=_2 * 2.5000 2 180. + 2.0 3 * c=_1 n=_1 * 0.6250 2 180. + 2.0 3 * c=_1 n=_2 * 0.6250 2 180. + 2.0 3 * c=_2 n=_1 * 0.6250 2 180. + 2.0 3 * c=_2 n=_3 * 0.6250 2 180. + 2.0 3 * c=_3 n=_2 * 0.6250 2 180. + 2.0 2 * c=_ o_ * 0.9000 2 180. + 2.0 2 * c=_ op_ * 4.0000 2 180. + 2.0 2 * c=_ s_ * 1.5000 2 180. + 2.0 2 * c=_ sp_ * 6.0000 2 180. + 2.0 2 * c=_ si_ * 0.2110 3 0. + 2.0 2 * c=_ p_ * 1.2500 2 180. + 2.0 3 * c=_1 o_ * 0.9000 2 180. + 2.0 3 * c=_1 op_ * 4.0000 2 180. + 2.0 3 * c=_1 s_ * 1.5000 2 180. + 2.0 3 * c=_1 sp_ * 6.0000 2 180. + 2.0 3 * c=_1 si_ * 0.2110 3 0. + 2.0 3 * c=_1 p_ * 1.2500 2 180. + 2.0 3 * c=_2 o_ * 0.9000 2 180. + 2.0 3 * c=_2 op_ * 4.0000 2 180. + 2.0 3 * c=_2 s_ * 1.5000 2 180. + 2.0 3 * c=_2 sp_ * 6.0000 2 180. + 2.0 3 * c=_2 si_ * 0.2110 3 0. + 2.0 3 * c=_2 p_ * 1.2500 2 180. + 2.0 3 * c=_3 o_ * 0.9000 2 180. + 2.0 3 * c=_3 op_ * 4.0000 2 180. + 2.0 3 * c=_3 s_ * 1.5000 2 180. + 2.0 3 * c=_3 sp_ * 6.0000 2 180. + 2.0 3 * c=_3 si_ * 0.2110 3 0. + 2.0 3 * c=_3 p_ * 1.2500 2 180. + 2.0 2 * c+_ n_ * 3.4000 2 180. + 2.0 2 * ct_ ct_ * 0.0000 0 0. + 2.0 2 * ct_ na_ * 0.0000 0 0. + 2.0 2 * ct_ n_ * 0.0000 0 0. + 2.0 2 * ct_ np_ * 0.0000 0 0. + 2.0 2 * ct_ o_ * 0.0000 0 0. + 2.0 2 * ct_ s_ * 0.0000 0 0. + 2.0 2 * ct_ si_ * 0.0000 0 0. + 2.0 2 * na_ na_ * 0.2500 3 0. + 2.0 2 * na_ n_ * 0.0000 0 0. + 2.0 2 * na_ np_ * 0.0000 0 0. + 2.0 2 * na_ n=_ * 0.0000 0 0. + 2.0 3 * na_ n=_1 * 0.0000 0 0. + 2.0 3 * na_ n=_2 * 0.0000 0 0. + 2.0 3 * na_ n=_3 * 0.0000 0 0. + 2.0 2 * na_ o_ * 0.0975 3 0. + 2.0 2 * na_ s_ * 0.0975 3 0. + 2.0 2 * na_ si_ * 0.0667 3 0. + 2.0 2 * n_ n_ * 0.3750 2 180. + 2.0 2 * n_ np_ * 0.7500 2 180. + 2.0 2 * n_ np_ h_ 0.3750 2 180. + 2.0 2 * n_ n=_ * 0.7500 2 180. + 2.0 3 * n_ n=_1 * 0.7500 2 180. + 2.0 3 * n_ n=_2 * 0.7500 2 180. + 2.0 3 * n_ n=_3 * 0.7500 2 180. + 2.0 2 * n_ o_ * 0.5000 2 180. + 2.0 2 * n_ s_ * 0.5000 2 180. + 2.0 2 * n_ si_ * 0.0000 0 0. + 2.0 2 * np_ n=_ * 1.5000 2 180. + 2.0 3 * np_ n=_1 * 1.5000 2 180. + 2.0 3 * np_ n=_2 * 1.5000 2 180. + 2.0 3 * np_ n=_3 * 1.5000 2 180. + 2.0 2 * np_ np_ * 11.0000 2 180. + 2.0 2 * np_ o_ * 1.0000 2 180. + 2.0 2 * np_ op_ * 11.0000 2 180. + 2.0 2 * np_ s_ * 1.0000 2 180. + 2.0 2 * np_ sp_ * 10.0000 2 180. + 2.0 2 * np_ si_ * 0.2500 2 180. + 2.0 2 h_ np_ n=_ * 0.7500 2 180. + 2.0 3 h_ np_ n=_1 * 0.7500 2 180. + 2.0 3 h_ np_ n=_2 * 0.7500 2 180. + 2.0 3 h_ np_ n=_3 * 0.7500 2 180. + 2.0 2 h_ np_ np_ * 5.5000 2 180. + 2.0 2 h_ np_ o_ * 0.5000 2 180. + 2.0 2 h_ np_ op_ * 5.50000 2 180. + 2.0 2 h_ np_ s_ * 0.5000 2 180. + 2.0 2 h_ np_ sp_ * 5.5000 2 180. + 2.0 2 h_ np_ si_ * 0.1250 2 180. + 2.0 2 * n=_ n=_ * 15.0000 2 180. + 2.0 3 * n=_3 n=_3 * 15.0000 2 180. + 2.0 3 * n=_1 n=_3 * 15.0000 2 180. + 2.0 3 * n=_2 n=_2 * 7.5000 2 180. + 2.0 3 * n=_1 n=_1 * 1.5000 2 180. + 2.0 3 * n=_1 n=_2 * 1.5000 2 180. + 2.0 3 * n=_2 n=_3 * 1.5000 2 180. + 2.0 2 * n=_ o_ * 0.7000 2 180. + 2.0 2 * n=_ s_ * 0.7000 2 180. + 2.0 2 * n=_ si_ * 0.2333 2 180. + 2.0 3 * n=_1 o_ * 0.7000 2 180. + 2.0 3 * n=_1 s_ * 0.7000 2 180. + 2.0 3 * n=_1 si_ * 0.2333 2 180. + 2.0 3 * n=_2 o_ * 0.7000 2 180. + 2.0 3 * n=_2 s_ * 0.7000 2 180. + 2.0 3 * n=_2 si_ * 0.2333 2 180. + 2.0 3 * n=_3 o_ * 0.7000 2 180. + 2.0 3 * n=_3 s_ * 0.7000 2 180. + 2.0 3 * n=_3 si_ * 0.2333 2 180. + 2.0 8 * o_ o_ * 5.0000 2 0. + 2.0 8 * o_ s_ * 5.0000 2 0. + 2.0 2 * o_ si_ * 0.3333 3 0. + 2.0 2 * o_ p_ * 0.3750 3 0. + 2.0 2 * s_ s_ * 5.5000 2 0. + 2.0 2 * s_ si_ * 0.2333 3 0. + 2.0 2 * s_ p_ * 0.3750 3 0. + 2.0 2 * si_ si_ * 0.1667 3 0. + 2.0 2 * si_ p_ * 0.0000 3 0. + + + + + + + +#wilson_out_of_plane cff91_auto + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 2.0 1 * c'_ * * 36.0000 0.0 + 2.0 1 * cp_ * * 10.0000 0.0 + 2.0 1 * c=_ * * 2.0568 0.0 + 2.0 1 * c+_ * * 54.4060 0.0 + 2.0 1 * na_ * * 0.0000 0.0 + 2.0 1 * n_ * * 0.1000 0.0 + 2.0 1 * np_ * * 5.5000 0.0 + 2.0 1 * n=_ * * 0.5000 0.0 + 2.0 1 * nr_ * * 1.0035 0.0 + 2.0 1 * o_ * * 0.0000 0.0 + 2.0 1 * s_ * * 0.0000 0.0 + 2.0 1 * p_ * * 0.0000 0.0 + + + + +#nonbond(9-6) cff91 + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij)* = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@combination sixth-power +@type r-eps + +!Ver Ref I r eps +!---- --- ---- --------- --------- + 2.0 1 c 4.0100 0.0540 + 2.0 4 c* 3.3080 0.1200 + 2.0 1 c' 3.3080 0.1200 + 2.0 1 cp 4.0100 0.0640 + 2.0 1 c= 4.0100 0.0640 + 2.0 3 c=1 4.0100 0.0640 + 2.0 3 c=2 4.0100 0.0640 + 2.0 1 c- 3.9080 0.1200 + 2.0 1 c+ 3.3080 0.1200 + 2.0 1 cr 3.3080 0.1200 + 2.0 1 na 4.0700 0.0650 + 2.0 1 n 4.0700 0.1060 + 2.0 1 nr 4.0700 0.1060 + 2.0 1 np 3.5700 0.0410 + 2.0 1 nh 4.0700 0.1340 + 2.0 1 nn 4.0700 0.0650 + 2.0 1 n= 4.1210 0.0620 + 2.0 3 n=1 4.1210 0.0620 + 2.0 3 n=2 4.1210 0.0620 + 2.0 1 n+ 3.2620 0.0650 + 2.0 1 o 3.5350 0.2400 + 2.0 1 o* 3.6080 0.2740 + 2.0 1 o' 3.5350 0.2670 + 2.0 1 op 3.5350 0.1090 + 2.0 1 o- 3.5960 0.1670 + 2.0 1 s 4.0270 0.0710 + 2.0 1 sp 4.0270 0.0710 + 2.0 1 h 2.9950 0.0200 + 2.0 1 h* 1.0980 0.0130 + 2.0 1 h+ 1.0980 0.0130 + 2.0 2 p 4.2950 0.2150 + 2.0 2 f 3.2850 0.3050 + 2.0 2 cl 3.9150 0.3050 + 2.0 2 Cl 4.0000 0.4000 + 2.0 2 br 4.2150 0.3050 + 2.0 2 Br 4.3000 0.3600 + 2.0 2 i 4.8000 0.4000 + 2.0 2 si 4.4350 0.0950 + 2.0 2 Na 3.1440 0.5000 + 2.0 2 ca+ 3.4720 0.0500 + +#bond_increments cff91 + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 1.0 1 c c 0.0000 0.0000 + 1.0 4 c* c 0.0000 0.0000 + 1.0 1 c' c 0.0000 0.0000 + 1.0 1 cp c 0.0000 0.0000 + 1.0 1 c= c 0.0000 0.0000 + 2.0 3 c=1 c 0.0000 0.0000 + 2.0 3 c=2 c 0.0000 0.0000 + 1.0 1 cr c 0.0000 0.0000 + 1.0 1 c- c 0.2300 -0.2300 + 1.0 1 ct c -0.0400 0.0400 + 2.0 6 ct2 c -0.0400 0.0400 + 1.0 1 na c -0.0827 0.0827 + 1.0 1 n c -0.2108 0.2108 + 1.0 2 nn c -0.2108 0.2108 + 1.0 1 nr c -0.4802 0.4802 + 1.0 2 np c -0.1100 0.1100 + 1.0 2 nh c -0.0610 0.0610 + 1.0 1 n= c -0.3000 0.3000 + 2.0 3 n=1 c -0.3000 0.3000 + 2.0 3 n=2 c -0.3000 0.3000 + 1.0 1 n+ c -0.1571 0.4071 + 1.0 2 nt c -0.3640 0.3640 + 1.0 1 o c -0.1133 0.1133 + 2.0 2 op c -0.3957 0.3957 + 1.0 1 s c -0.0650 0.0650 + 2.0 2 s' c -0.1180 0.1180 + 2.0 2 sp c -0.1180 0.1180 + 1.0 1 h c 0.0530 -0.0530 + 2.0 2 p c -0.0110 0.0110 + 2.0 2 f c -0.2750 0.2750 + 2.0 2 cl c -0.2260 0.2260 + 2.0 2 br c -0.1920 0.1920 + 2.0 2 i c -0.1120 0.1120 + 2.0 2 si c 0.1767 -0.1767 + 2.0 2 c' c' 0.0000 0.0000 + 2.0 4 c* c' 0.0000 0.0000 + 2.0 4 c* c* 0.0000 0.0000 + 2.0 2 cp c' 0.0000 0.0000 + 2.0 2 c= c' 0.0000 0.0000 + 2.0 3 c=1 c' 0.0000 0.0000 + 2.0 3 c=2 c' 0.0000 0.0000 + 2.0 2 c- c' 0.1368 -0.1368 + 2.0 2 ct c' 0.0927 -0.0927 + 2.0 6 ct2 c' 0.0927 -0.0927 + 1.0 1 n c' 0.0000 0.0000 + 2.0 2 nn c' -0.0362 0.0362 + 2.0 2 np c' -0.0362 0.0362 + 2.0 2 nh c' 0.1422 -0.1422 + 2.0 2 n= c' -0.0362 0.0362 + 2.0 3 n=1 c' -0.0362 0.0362 + 2.0 3 n=2 c' -0.0362 0.0362 + 2.0 2 n+ c' 0.1169 0.1331 + 2.0 2 nt c' -0.1641 0.1641 + 2.0 4 cp c* 0.0000 0.0000 + 2.0 4 c= c* 0.0000 0.0000 + 2.0 4 c=1 c* 0.0000 0.0000 + 2.0 4 c=2 c* 0.0000 0.0000 + 2.0 4 c- c* 0.1368 -0.1368 + 2.0 4 ct c* 0.0927 -0.0927 + 2.0 6 ct2 c* 0.0927 -0.0927 + 1.0 4 n c* 0.0000 0.0000 + 2.0 4 nn c* -0.0362 0.0362 + 2.0 4 np c* -0.0362 0.0362 + 2.0 4 nh c* 0.1422 -0.1422 + 2.0 4 n= c* -0.0362 0.0362 + 2.0 4 n=1 c* -0.0362 0.0362 + 2.0 4 n=2 c* -0.0362 0.0362 + 2.0 4 n+ c* 0.1169 0.1331 + 2.0 4 nt c* -0.1641 0.1641 + 1.0 1 o c' -0.0030 0.0030 + 1.0 4 o c* -0.0030 0.0030 + 1.0 1 o' c' -0.3964 0.3964 + 1.0 4 o' c* -0.3964 0.3964 + 1.0 1 op c' -0.0283 0.0283 + 1.0 1 sp c' 0.0130 -0.0130 + 2.0 2 s c' 0.0140 -0.0140 + 2.0 2 s' c' 0.0000 0.0000 + 1.0 4 op c* -0.0283 0.0283 + 1.0 4 sp c* 0.0130 -0.0130 + 2.0 4 s c* 0.0140 -0.0140 + 2.0 4 s' c* 0.0000 0.0000 + 1.0 1 h c' 0.0456 -0.0456 + 1.0 4 h c* 0.0456 -0.0456 + 2.0 2 p c' 0.2396 -0.2396 + 2.0 2 f c' -0.1300 0.1300 + 2.0 2 cl c' -0.1020 0.1020 + 2.0 2 br c' -0.0800 0.0800 + 2.0 2 i c' 0.1291 -0.1291 + 2.0 2 si c' 0.4405 -0.4405 + 2.0 4 p c* 0.2396 -0.2396 + 2.0 4 f c* -0.1300 0.1300 + 2.0 4 cl c* -0.1020 0.1020 + 2.0 4 br c* -0.0800 0.0800 + 2.0 4 i c* 0.1291 -0.1291 + 2.0 4 si c* 0.4405 -0.4405 + 1.0 1 cp cp 0.0000 0.0000 + 2.0 2 c= cp 0.0000 0.0000 + 2.0 3 c=1 cp 0.0000 0.0000 + 2.0 3 c=2 cp 0.0000 0.0000 + 2.0 2 c- cp -0.0424 0.0424 + 2.0 2 ct cp -0.0852 0.0852 + 2.0 6 ct2 cp -0.0852 0.0852 + 1.0 1 na cp 0.0000 0.0000 + 1.0 1 n cp 0.0000 0.0000 + 2.0 2 n+ cp -0.0489 0.2989 + 1.0 1 nn cp -0.0827 0.0827 + 1.0 1 np cp -0.2405 0.2405 + 1.0 1 nh cp 0.0500 -0.0500 + 2.0 2 n= cp -0.1993 0.1993 + 2.0 3 n=1 cp -0.1993 0.1993 + 2.0 3 n=2 cp -0.1993 0.1993 + 1.0 1 o cp -0.0265 0.0265 + 2.0 2 o' cp -0.3964 0.3964 + 1.0 1 op cp -0.0283 0.0283 + 1.0 1 sp cp 0.0130 -0.0130 + 2.0 2 s cp 0.0120 -0.0120 + 2.0 2 s' cp -0.0732 0.0732 + 1.0 1 h cp 0.1268 -0.1268 + 1.0 2 p cp 0.0380 -0.0380 + 2.0 2 f cp -0.1300 0.1300 + 2.0 2 cl cp -0.1020 0.1020 + 2.0 2 br cp -0.0800 0.0800 + 2.0 2 i cp -0.0642 0.0642 + 2.0 2 si cp 0.2270 -0.2270 + 2.0 1 c= c= 0.0000 0.0000 + 2.0 3 c=1 c= 0.0000 0.0000 + 2.0 3 c=2 c= 0.0000 0.0000 + 2.0 3 c=1 c=1 0.0000 0.0000 + 2.0 3 c=1 c=2 0.0000 0.0000 + 2.0 3 c=2 c=2 0.0000 0.0000 + 2.0 2 ct c= -0.0852 0.0852 + 2.0 6 ct2 c= -0.0852 0.0852 + 1.0 1 na c= 0.0000 0.0000 + 1.0 1 n c= 0.0000 0.0000 + 2.0 2 nn c= 0.0000 0.0000 + 2.0 2 n+ c= -0.0489 0.2989 + 1.0 1 np c= 0.0000 0.0000 + 1.0 1 nh c= 0.0000 0.0000 + 2.0 2 n= c= -0.3000 0.3000 + 2.0 2 n=1 c= -0.3000 0.3000 + 2.0 2 n=2 c= -0.3000 0.3000 + 2.0 3 n= c=1 -0.3000 0.3000 + 2.0 3 n=1 c=1 -0.3000 0.3000 + 2.0 3 n=2 c=1 -0.3000 0.3000 + 2.0 3 n= c=2 -0.3000 0.3000 + 2.0 3 n=1 c=2 -0.3000 0.3000 + 2.0 3 n=2 c=2 -0.3000 0.3000 + 1.0 1 o c= -0.0265 0.0265 + 2.0 2 op c= -0.3583 0.3583 + 2.0 2 o' c= -0.3583 0.3583 + 2.0 2 s c= 0.0120 -0.0120 + 2.0 2 sp c= -0.0732 0.0732 + 2.0 2 s' c= -0.0732 0.0732 + 1.0 1 h c= 0.1268 -0.1268 + 2.0 2 p c= 0.0380 -0.0380 + 2.0 2 f c= -0.1300 0.1300 + 2.0 2 cl c= -0.1020 0.1020 + 2.0 2 br c= -0.0800 0.0800 + 2.0 2 i c= -0.0642 0.0642 + 2.0 2 si c= 0.2270 -0.2270 + 2.0 3 ct c=1 -0.0852 0.0852 + 2.0 6 ct2 c=1 -0.0852 0.0852 + 2.0 3 na c=1 0.0000 0.0000 + 2.0 3 n c=1 0.0000 0.0000 + 2.0 3 nn c=1 0.0000 0.0000 + 2.0 3 n+ c=1 -0.0489 0.2989 + 2.0 3 np c=1 0.0000 0.0000 + 2.0 3 nh c=1 0.0000 0.0000 + 2.0 3 o c=1 -0.0265 0.0265 + 2.0 3 op c=1 -0.3583 0.3583 + 2.0 3 o' c=1 -0.3583 0.3583 + 2.0 3 s c=1 0.0120 -0.0120 + 2.0 3 sp c=1 -0.0732 0.0732 + 2.0 3 s' c=1 -0.0732 0.0732 + 2.0 3 h c=1 0.1268 -0.1268 + 2.0 3 p c=1 0.0380 -0.0380 + 2.0 3 f c=1 -0.1300 0.1300 + 2.0 3 cl c=1 -0.1020 0.1020 + 2.0 3 br c=1 -0.0800 0.0800 + 2.0 3 i c=1 -0.0642 0.0642 + 2.0 3 si c=1 0.2270 -0.2270 + 2.0 3 ct c=2 -0.0852 0.0852 + 2.0 6 ct2 c=2 -0.0852 0.0852 + 1.0 3 na c=2 0.0000 0.0000 + 2.0 3 n c=2 0.0000 0.0000 + 2.0 3 nn c=2 0.0000 0.0000 + 2.0 3 n+ c=2 -0.0489 0.2989 + 2.0 3 np c=2 0.0000 0.0000 + 2.0 3 nh c=2 0.0000 0.0000 + 2.0 3 o c=2 -0.0265 0.0265 + 2.0 3 op c=2 -0.3583 0.3583 + 2.0 3 o' c=2 -0.3583 0.3583 + 2.0 3 s c=2 0.0120 -0.0120 + 2.0 3 sp c=2 -0.0732 0.0732 + 2.0 3 s' c=2 -0.0732 0.0732 + 2.0 3 h c=2 0.1268 -0.1268 + 2.0 3 p c=2 0.0380 -0.0380 + 2.0 3 f c=2 -0.1300 0.1300 + 2.0 3 cl c=2 -0.1020 0.1020 + 2.0 3 br c=2 -0.0800 0.0800 + 2.0 3 i c=2 -0.0642 0.0642 + 2.0 3 si c=2 0.2270 -0.2270 + 1.0 1 n= cr -0.4000 0.4000 + 2.0 3 n=1 cr -0.4000 0.4000 + 2.0 3 n=2 cr -0.4000 0.4000 + 2.0 2 nr cr -0.0000 0.0000 + 1.0 1 o- c- -0.5337 0.0337 + 1.0 1 h c- 0.0530 -0.0530 + 2.0 2 c- c- 0.0000 0.0000 + 2.0 2 ct c- -0.0432 0.0432 + 2.0 6 ct2 c- -0.0432 0.0432 + 2.0 2 n c- -0.1607 0.1607 + 2.0 2 n+ c- -0.0097 0.2597 + 2.0 2 nn c- -0.1607 0.1607 + 2.0 2 np c- -0.1607 0.1607 + 2.0 2 n= c- -0.1607 0.1607 + 2.0 3 n=1 c- -0.1607 0.1607 + 2.0 3 n=2 c- -0.1607 0.1607 + 2.0 2 nh c- 0.0176 -0.0176 + 2.0 2 o c- -0.1012 0.1012 + 2.0 2 op c- -0.3241 0.3241 + 2.0 2 o' c- -0.3241 0.3241 + 2.0 2 s c- 0.0087 -0.0087 + 2.0 2 s- c- -0.3777 -0.1223 + 2.0 2 p c- 0.0857 -0.0857 + 2.0 2 f c- -0.2241 0.2241 + 2.0 2 cl c- -0.0747 0.0747 + 2.0 2 br c- -0.0281 0.0281 + 2.0 2 i c- -0.0185 0.0185 + 2.0 2 si c- 0.2775 -0.2775 + 1.0 1 nr c+ 0.0680 0.2653 + 1.0 1 ct ct 0.0000 0.0000 + 1.0 6 ct2 ct2 0.0000 0.0000 + 2.0 2 na ct 0.0636 -0.0636 + 2.0 2 n ct -0.1204 0.1204 + 2.0 2 nn ct -0.0920 0.0920 + 2.0 2 n+ ct 0.1508 0.0992 + 2.0 2 nt ct -0.2454 0.2454 + 2.0 2 np ct -0.1204 0.1204 + 2.0 2 nh ct 0.0568 -0.0568 + 2.0 2 n= ct -0.1204 0.1204 + 2.0 3 n=1 ct -0.1204 0.1204 + 2.0 3 n=2 ct -0.1204 0.1204 + 2.0 2 o ct -0.0675 0.0675 + 2.0 2 op ct -0.2874 0.2874 + 2.0 2 o' ct -0.2874 0.2874 + 2.0 2 s ct 0.0581 -0.0581 + 2.0 2 sp ct 0.0135 -0.0135 + 2.0 2 s' ct 0.0135 -0.0135 + 2.0 2 p ct 0.1335 -0.1335 + 2.0 2 h ct 0.2052 -0.2052 + 2.0 2 f ct -0.1873 0.1873 + 2.0 2 cl ct -0.0319 0.0319 + 2.0 2 br ct 0.0173 -0.0173 + 2.0 2 i ct 0.0281 -0.0281 + 2.0 6 na ct2 0.0636 -0.0636 + 2.0 6 n ct2 -0.1204 0.1204 + 2.0 6 nn ct2 -0.0920 0.0920 + 2.0 6 n+ ct2 0.1508 0.0992 + 2.0 2 nt ct2 -0.2454 0.2454 + 2.0 6 np ct2 -0.1204 0.1204 + 2.0 6 nh ct2 0.0568 -0.0568 + 2.0 6 n= ct2 -0.1204 0.1204 + 2.0 6 n=1 ct2 -0.1204 0.1204 + 2.0 6 n=2 ct2 -0.1204 0.1204 + 2.0 6 o ct2 -0.0675 0.0675 + 2.0 6 op ct2 -0.2874 0.2874 + 2.0 6 o' ct2 -0.2874 0.2874 + 2.0 6 s ct2 0.0581 -0.0581 + 2.0 6 sp ct2 0.0135 -0.0135 + 2.0 6 s' ct2 0.0135 -0.0135 + 2.0 6 p ct2 0.1335 -0.1335 + 2.0 6 h ct2 0.2052 -0.2052 + 2.0 6 f ct2 -0.1873 0.1873 + 2.0 6 cl ct2 -0.0319 0.0319 + 2.0 6 br ct2 0.0173 -0.0173 + 2.0 6 i ct2 0.0281 -0.0281 + 2.0 6 si ct2 0.3266 -0.3266 + 2.0 2 na na 0.0000 0.0000 + 2.0 2 n na -0.0742 0.0742 + 2.0 2 nn na -0.0371 0.0371 + 2.0 2 np na -0.0742 0.0742 + 2.0 2 nh na 0.0919 -0.0919 + 2.0 2 n+ na 0.0850 0.1650 + 2.0 2 nt na -0.1927 0.1927 + 2.0 2 n= na -0.0742 0.0742 + 2.0 3 n=1 na -0.0742 0.0742 + 2.0 3 n=2 na -0.0742 0.0742 + 2.0 2 o na -0.0254 0.0254 + 2.0 2 op na -0.2369 0.2369 + 2.0 2 o' na -0.2369 0.2369 + 2.0 2 s na 0.0966 -0.0966 + 2.0 2 sp na 0.0551 -0.0551 + 2.0 2 s' na 0.0551 -0.0551 + 2.0 2 p na 0.2518 -0.2518 + 2.0 2 f na -0.1415 0.1415 + 2.0 2 cl na 0.0117 -0.0117 + 2.0 2 br na 0.0601 -0.0601 + 2.0 2 i na 0.0714 -0.0714 + 2.0 2 si na 0.3501 -0.3501 + 1.0 1 h* na 0.2487 -0.2487 + 2.0 2 n n 0.0000 0.0000 + 2.0 2 nn n 0.0000 0.0000 + 2.0 2 np n 0.0000 0.0000 + 2.0 2 nh n 0.1637 -0.1637 + 2.0 2 n= n 0.0000 0.0000 + 2.0 3 n=1 n 0.0000 0.0000 + 2.0 3 n=2 n 0.0000 0.0000 + 2.0 2 n+ n 0.1617 0.0883 + 2.0 2 nt n -0.1186 0.1186 + 2.0 2 o n 0.0427 -0.0427 + 2.0 2 op n -0.1684 0.1684 + 2.0 2 o' n -0.1684 0.1684 + 2.0 2 s n 0.1753 -0.1753 + 2.0 2 sp n 0.1346 -0.1346 + 2.0 2 s' n 0.1346 -0.1346 + 1.0 1 h* n 0.4395 -0.4395 + 2.0 2 p n 0.3359 -0.3359 + 2.0 2 f n -0.0731 0.0731 + 2.0 2 cl n 0.0897 -0.0897 + 2.0 2 br n 0.1422 -0.1422 + 2.0 2 i n 0.1554 -0.1554 + 2.0 2 si n 0.4368 -0.4368 + 2.0 2 nn nn 0.0000 0.0000 + 2.0 2 np nn 0.0000 0.0000 + 2.0 2 nh nn 0.1637 -0.1637 + 2.0 2 n= nn 0.0000 0.0000 + 2.0 3 n=1 nn 0.0000 0.0000 + 2.0 3 n=2 nn 0.0000 0.0000 + 2.0 2 n+ nn 0.1617 0.0883 + 2.0 2 nt nn -0.1186 0.1186 + 2.0 2 o nn 0.0427 -0.0427 + 2.0 2 op nn -0.1684 0.1684 + 2.0 2 o' nn -0.1684 0.1684 + 2.0 2 s nn 0.1753 -0.1753 + 2.0 2 sp nn 0.1346 -0.1346 + 2.0 2 s' nn 0.1346 -0.1346 + 1.0 1 h* nn 0.2487 -0.2487 + 2.0 2 p nn 0.3359 -0.3359 + 2.0 2 f nn -0.0731 0.0731 + 2.0 2 cl nn 0.0897 -0.0897 + 2.0 2 br nn 0.1422 -0.1422 + 2.0 2 i nn 0.1554 -0.1554 + 2.0 2 si nn 0.4368 -0.4368 + 1.0 1 np np 0.0000 0.0000 + 1.0 1 nh np -0.2823 0.2823 + 2.0 2 n= np 0.0000 0.0000 + 2.0 3 n=1 np 0.0000 0.0000 + 2.0 3 n=2 np 0.0000 0.0000 + 2.0 2 n+ np 0.1617 0.0883 + 2.0 2 nt np -0.1186 0.1186 + 2.0 2 o np 0.0427 -0.0427 + 2.0 2 op np -0.1684 0.1684 + 2.0 2 o' np -0.1684 0.1684 + 2.0 2 o- np -0.1684 0.1684 + 2.0 2 s np 0.1753 -0.1753 + 2.0 2 sp np 0.1346 -0.1346 + 2.0 2 s' np 0.1346 -0.1346 + 2.0 2 h* np 0.3278 -0.3278 + 2.0 2 p np 0.3359 -0.3359 + 2.0 2 f np -0.0731 0.0731 + 2.0 2 cl np 0.0897 -0.0897 + 2.0 2 br np 0.1422 -0.1422 + 2.0 2 i np 0.1554 -0.1554 + 2.0 2 si np 0.4368 -0.4368 + 2.0 2 nh nh 0.0000 0.0000 + 2.0 2 n= nh -0.1637 0.1637 + 2.0 3 n=1 nh -0.1637 0.1637 + 2.0 3 n=2 nh -0.1637 0.1637 + 2.0 2 n+ nh -0.0044 0.2544 + 2.0 2 nt nh -0.2783 0.2783 + 2.0 2 o nh -0.1090 0.1090 + 2.0 2 op nh -0.3148 0.3148 + 2.0 2 o' nh -0.3148 0.3148 + 2.0 2 s nh -0.0046 0.0046 + 2.0 2 sp nh -0.0454 0.0454 + 2.0 2 s' nh -0.0454 0.0454 + 1.0 1 h* nh 0.3925 -0.3925 + 1.0 1 hi nh 0.3925 0.1075 + 2.0 2 p nh 0.1375 -0.1375 + 2.0 2 f nh -0.2220 0.2220 + 2.0 2 cl nh -0.0854 0.0854 + 2.0 2 br nh -0.0438 0.0438 + 2.0 2 i nh -0.0356 0.0358 + 2.0 2 si nh 0.2278 -0.2278 + 2.0 2 n= n= 0.0000 0.0000 + 2.0 3 n=1 n= 0.0000 0.0000 + 2.0 3 n=2 n= 0.0000 0.0000 + 2.0 3 n=1 n=1 0.0000 0.0000 + 2.0 3 n=2 n=2 0.0000 0.0000 + 2.0 3 n=1 n=2 0.0000 0.0000 + 2.0 2 n+ n= 0.1617 0.0883 + 2.0 2 nt n= -0.1186 0.1186 + 2.0 2 nt n=1 -0.1186 0.1186 + 2.0 2 nt n=2 -0.1186 0.1186 + 2.0 2 o n= 0.0427 -0.0427 + 2.0 2 op n= -0.1684 0.1684 + 2.0 2 o' n= -0.1684 0.1684 + 2.0 2 o- n= -0.1684 0.1684 + 2.0 2 s n= 0.1753 -0.1753 + 2.0 2 sp n= 0.1346 -0.1346 + 2.0 2 s' n= 0.1346 -0.1346 + 2.0 2 h* n= 0.3278 -0.3278 + 2.0 2 p n= 0.3359 -0.3359 + 2.0 2 f n= -0.0731 0.0731 + 2.0 2 cl n= 0.0897 -0.0897 + 2.0 2 br n= 0.1422 -0.1422 + 2.0 2 i n= 0.1554 -0.1554 + 2.0 2 si n= 0.4368 -0.4368 + 2.0 3 n+ n=1 0.1617 0.0883 + 2.0 3 o n=1 0.0427 -0.0427 + 2.0 3 op n=1 -0.1684 0.1684 + 2.0 3 o' n=1 -0.1684 0.1684 + 2.0 3 s n=1 0.1753 -0.1753 + 2.0 3 sp n=1 0.1346 -0.1346 + 2.0 3 s' n=1 0.1346 -0.1346 + 2.0 3 h* n=1 0.3278 -0.3278 + 2.0 3 p n=1 0.3359 -0.3359 + 2.0 3 f n=1 -0.0731 0.0731 + 2.0 3 cl n=1 0.0897 -0.0897 + 2.0 3 br n=1 0.1422 -0.1422 + 2.0 3 i n=1 0.1554 -0.1554 + 2.0 3 si n=1 0.4368 -0.4368 + 2.0 3 n+ n=2 0.1617 0.0883 + 2.0 3 o n=2 0.0427 -0.0427 + 2.0 3 op n=2 -0.1684 0.1684 + 2.0 3 s n=2 0.1753 -0.1753 + 2.0 3 sp n=2 0.1346 -0.1346 + 2.0 3 o' n=2 -0.1684 0.1684 + 2.0 3 s' n=2 0.1346 -0.1346 + 2.0 3 h* n=2 0.3278 -0.3278 + 2.0 3 p n=2 0.3359 -0.3359 + 2.0 3 f n=2 -0.0731 0.0731 + 2.0 3 cl n=2 0.0897 -0.0897 + 2.0 3 br n=2 0.1422 -0.1422 + 2.0 3 i n=2 0.1554 -0.1554 + 2.0 3 si n=2 0.4368 -0.4368 + 2.0 2 n+ n+ 0.0000 0.0000 + 2.0 2 o n+ 0.1250 0.1250 + 2.0 2 op n+ -0.0918 0.3418 + 2.0 2 o' n+ -0.0918 0.3418 + 2.0 2 s n+ 0.2755 -0.0255 + 2.0 2 sp n+ 0.2341 0.0159 + 2.0 2 s' n+ 0.2341 0.0159 + 1.0 1 h+ n+ 0.2800 -0.0300 + 2.0 2 p n+ 0.4494 -0.1994 + 2.0 2 f n+ 0.0062 0.2438 + 2.0 2 cl n+ 0.1858 0.0642 + 2.0 2 br n+ 0.2452 0.0048 + 2.0 2 i n+ 0.2615 -0.0115 + 2.0 2 si n+ 0.5583 -0.3083 + 1.0 1 h* nr 0.4068 -0.4068 + 2.0 2 nt nt 0.0000 0.0000 + 2.0 2 o nt 0.1523 -0.1523 + 2.0 2 op nt -0.0585 0.0585 + 2.0 2 o' nt -0.0585 0.0585 + 2.0 2 s nt 0.3010 -0.3010 + 2.0 2 sp nt 0.2612 -0.2612 + 2.0 2 s' nt 0.2612 -0.2612 + 2.0 2 p nt 0.4691 -0.4691 + 2.0 2 h nt 0.4688 -0.4688 + 2.0 2 f nt 0.0367 -0.0367 + 2.0 2 cl nt 0.2141 -0.2141 + 2.0 2 br nt 0.2727 -0.2727 + 2.0 2 i nt 0.2889 -0.2889 + 2.0 2 si nt 0.5738 -0.5738 + 1.0 1 h* o* 0.3991 -0.3991 + 1.0 1 h* o 0.4241 -0.4241 + 2.0 2 o o 0.0000 0.0000 + 2.0 2 op o -0.1962 0.1962 + 2.0 2 o' o -0.1962 0.1962 + 2.0 2 s o 0.1143 -0.1143 + 2.0 2 sp o 0.0766 -0.0766 + 2.0 2 s' o 0.0766 -0.0766 + 2.0 2 p o 0.2548 -0.2548 + 2.0 2 f o -0.1077 0.1077 + 2.0 2 cl o 0.0367 -0.0367 + 2.0 2 br o 0.0818 -0.0818 + 2.0 2 i o 0.0924 -0.0924 + 2.0 2 si o 0.3425 -0.3425 + 2.0 2 op op 0.0000 0.0000 + 2.0 2 o' op 0.0000 0.0000 + 2.0 2 s op 0.3386 -0.3386 + 2.0 2 sp op 0.3024 -0.3024 + 2.0 2 s' op 0.3024 -0.3024 + 2.0 2 p op 0.4933 -0.4933 + 2.0 2 h op 0.4943 -0.4943 + 2.0 2 f op 0.0888 -0.0888 + 2.0 2 cl op 0.2585 -0.2585 + 2.0 2 br op 0.3140 -0.3140 + 2.0 2 i op 0.3297 -0.3297 + 2.0 2 si op 0.5883 -0.5883 + 2.0 2 o' o' 0.0000 0.0000 + 2.0 2 s o' 0.3386 -0.3386 + 2.0 2 sp o' 0.3024 -0.3024 + 2.0 2 s' o' 0.3024 -0.3024 + 2.0 2 p o' 0.4933 -0.4933 + 2.0 2 h o' 0.4943 -0.4943 + 2.0 2 f o' 0.0888 -0.0888 + 2.0 2 cl o' 0.2585 -0.2585 + 2.0 2 br o' 0.3140 -0.3140 + 2.0 2 i o' 0.3297 -0.3297 + 2.0 2 si o' 0.5883 -0.5883 + 2.0 2 p o- 0.3500 -0.8500 + 2.0 2 s s 0.0000 0.0000 + 2.0 2 sp s -0.0455 0.0455 + 2.0 2 s' s -0.0455 0.0455 + 2.0 2 p s 0.1600 -0.1600 + 2.0 2 h s 0.1392 -0.1392 + 2.0 2 f s -0.2380 0.2380 + 2.0 2 cl s -0.0898 0.0898 + 2.0 2 br s -0.0437 0.0437 + 2.0 2 i s -0.0345 0.0345 + 2.0 2 si s 0.2634 -0.2634 + 2.0 2 sp sp 0.0000 0.0000 + 2.0 2 s' sp 0.0000 0.0000 + 2.0 2 p sp 0.2106 -0.2106 + 2.0 2 h sp 0.1932 -0.1932 + 2.0 2 f sp -0.2011 0.2011 + 2.0 2 cl sp -0.0457 0.0457 + 2.0 2 br sp 0.0034 -0.0034 + 2.0 2 i sp 0.0140 -0.0140 + 2.0 2 si sp 0.3172 -0.3172 + 2.0 2 s' s' 0.0000 0.0000 + 2.0 2 p s' 0.2106 -0.2106 + 2.0 2 h s' 0.1932 -0.1932 + 2.0 2 f s' -0.2011 0.2011 + 2.0 2 cl s' -0.0457 0.0457 + 2.0 2 br s' 0.0034 -0.0034 + 2.0 2 i s' 0.0140 -0.0140 + 2.0 2 si s' 0.3172 -0.3172 + 2.0 2 p s- 0.1824 -0.6824 + 2.0 2 p p 0.0000 0.0000 + 2.0 2 h p -0.0356 0.0356 + 2.0 2 f p -0.3869 0.3869 + 2.0 2 cl p -0.2544 0.2544 + 2.0 2 br p -0.2156 0.2156 + 2.0 2 i p -0.2110 0.2110 + 2.0 2 si p 0.1069 -0.1069 + 2.0 2 h h 0.0000 0.0000 + 2.0 2 f h -0.3823 0.3823 + 2.0 2 cl h -0.2404 0.2404 + 2.0 2 br h -0.1978 0.1978 + 2.0 2 i h -0.1923 0.1923 + 2.0 2 si h 0.1537 -0.1537 + 2.0 2 f f 0.0000 0.0000 + 2.0 2 cl f 0.1589 -0.1589 + 2.0 2 br f 0.2099 -0.2099 + 2.0 2 i f 0.2234 -0.2234 + 2.0 2 si f 0.4789 -0.4789 + 2.0 2 cl cl 0.0000 0.0000 + 2.0 2 br cl 0.0507 -0.0507 + 2.0 2 i cl 0.0623 -0.0623 + 2.0 2 si cl 0.3598 -0.3598 + 2.0 2 br br 0.0000 0.0000 + 2.0 2 i br 0.0110 -0.0110 + 2.0 2 si br 0.3273 -0.3273 + 2.0 2 i i 0.0000 0.0000 + 2.0 2 si i 0.3263 -0.3263 + 2.0 2 si si 0.0000 0.0000 + +#reference 1 +cff91 forcefield created +December 1991 +@Author Biosym Technologies inc +@Date 25-December-91 + +#reference 2 +automatic parameter assignment included +September 1992 +@Author Shenghua Shi +@Date 17-August-92 + +#reference 3 +for conjugated systems +September 1992 +@Author Shenghua Shi +@Date 17-August-92 + +#reference 4 +atom type c" changed to c* +September 1992 +@Author Shenghua Shi +@Date 19-October-92 + +#reference 5 +nonbond parameter for nt set equivalent to n= +December 1992 +@Author Shenghua Shi +@Date 04-December-92 + +#reference 6 +add a new atom type ct2 for carbon in CO2 +July 1993 +@Author Shenghua Shi +@Date 12-July-93 + +#reference 7 +nonbond parameter for ct set equivalent to c= +July 1993 +@Author Shenghua Shi +@Date 12-July-93 + +#reference 8 +the auto torison parameters for (* o_ o_ *) and (* o_ s_ *) changed +from (1.00 3) to (5.00 2) +July 1993 +@Author Shenghua Shi +@Date 12-July-93 + +#reference 9 +atom type ca+ is added into the equivalence Table +July 1993 +@Author Shenghua Shi +@Date 30-July-93 + +#reference 10 +vdw parameter for nz is set equivalent to nt == n= +September 93 +@Author Shenghua Shi +@Date 23-September-93 + +#reference 11 +vdw parameter for s' and s- have been set equivalent to sp +April 94 +@Author Shenghua Shi +@Date 06-April-94 + + +#end + + diff --git a/tools/msi2lmp/frc_files/clayff.frc b/tools/msi2lmp/frc_files/clayff.frc new file mode 100644 index 0000000000..bdc9c2c004 --- /dev/null +++ b/tools/msi2lmp/frc_files/clayff.frc @@ -0,0 +1,154 @@ +!CLAYFF forcefield + +#atom_types cvff + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 st 28.08550 Si 4 + 1.0 1 ao 26.98154 Al 6 + 1.0 1 at 26.98154 Al 4 + 1.0 1 mgo 24.30500 Mg 6 + 1.0 1 cao 40.08000 Ca 6 + 1.0 1 feo 55.84700 Fe 6 + 1.0 1 lio 6.941000 Li 6 + 1.0 1 ob 15.99940 O 2 + 1.0 1 obss 15.99940 O 3 + 1.0 1 obts 15.99940 O 2 + 1.0 1 obos 15.99940 O 2 + 1.0 1 ohs 15.99940 O 2 + 1.0 1 oh 15.99940 O 2 + 1.0 1 oh- 15.99940 O 1 + 1.0 1 o* 15.99940 O 2 + 1.0 1 ho 1.007970 H 1 + 1.0 1 h* 1.007970 H 1 + 1.0 1 Na 22.99000 Na 0 + 1.0 1 K 39.10 K 0 + 1.0 1 Cs 132.9100 Cs 0 + 1.0 1 Ca 40.07980 Ca 0 + 1.0 1 Ba 137.3300 Ba 0 + 1.0 1 Mg 24.3050 Mg 0 + 1.0 1 Sr 87.6200 Sr 0 + 1.0 1 Pb 207.2000 Pb 0 + 1.0 1 Cl 35.45300 Cl 0 + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + + + +#hbond_definition cvff + + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.3 23 no o- 1.2178 140.2486 2.0000 + + + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.1 28 oh ho 1.0000 553.9350 + 2.1 28 ohs ho 1.0000 553.9350 + + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.3 23 cp cp c' 120.0000 34.6799 + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 st 12.3645 0.00954 + 1.0 1 ao 196.1446 0.03230 + 1.0 1 at 12.3645 0.00954 + 1.0 1 mgo 1636.3265 0.07688 + 1.0 1 cao 17814.73 0.5987 + 1.0 1 feo 702.54 0.0504 + 1.0 1 lio 112.01 0.0201 + 1.0 1 ob 629358.0000 625.50000 + 1.0 1 obss 629358.0000 625.50000 + 1.0 1 obts 629358.0000 625.50000 + 1.0 1 obos 629358.0000 625.50000 + 1.0 1 ohs 629358.0000 625.50000 + 1.0 1 oh 629358.0000 625.50000 + 1.0 1 oh- 629358.0000 625.50000 + 1.0 1 o* 629358.0000 625.50000 + 1.0 1 ho 0.00000001 0.00000 + 1.0 1 h* 0.00000001 0.00000 + 1.0 1 Na 14763.1719 87.65132 + 1.0 1 K 754506.86 549.37 + 1.0 1 Cs 3998193.96 1264.63 + 1.0 1 Ca 125966.6068 224.46969 + 1.0 1 Ba 1799606.56 582.25 + 1.0 1 Mg 1369.00 69.22 + 1.0 1 Sr 1185860.37 688.73 + 1.0 1 Pb 861150.71 638.08 + 1.0 1 Cl 21081006.97 2905.31 + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 2.3 23 no o- 0.1684 -0.1684 + diff --git a/tools/msi2lmp/frc_files/compass_published.frc b/tools/msi2lmp/frc_files/compass_published.frc new file mode 100644 index 0000000000..6c2e681b5c --- /dev/null +++ b/tools/msi2lmp/frc_files/compass_published.frc @@ -0,0 +1,1381 @@ +!BIOSYM forcefield 1 + +#version compass_published.frc 1.1 30-Jun-09 +#version compass_published.frc 1.0 01-Jun-09 + +#define compass + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 1.0 1 atom_types compass + 1.0 1 equivalence compass + 1.0 1 quartic_bond compass + 1.0 1 quartic_angle compass + 1.0 1 bond-bond compass + 1.0 1 bond-bond_1_3 compass + 1.0 1 bond-angle compass + 1.0 1 torsion_3 compass + 1.0 1 end_bond-torsion_3 compass + 1.0 1 middle_bond-torsion_3 compass + 1.0 1 angle-torsion_3 compass + 1.0 1 wilson_out_of_plane compass + 1.0 1 angle-angle compass + 1.0 1 angle-angle-torsion_1 compass + 1.0 1 nonbond(9-6) compass + 1.0 1 bond_increments compass + 1.0 1 templates compass + +#atom_types compass + +> Atom type definitions for any variant of compass +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 5 ar 39.94400 Ar argon + 1.0 1 c3a 12.01115 C aromatic carbon + 1.0 5 c1o 12.01115 C carbon in CO + 1.0 5 c2= 12.01115 C carbon in CO2 and CS2 + 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent] + 1.0 1 c4 12.01115 C generic sp3 carbon + 1.0 8 c41o 12.01115 C carbon, sp3, in methanol + 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols + 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached + 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached + 1.0 3 c4o 12.01115 C alpha carbon + 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3 + 1.0 1 h1 1.00797 H nonpolar hydrogen + 1.0 5 h1h 1.00797 H hydrogen in H2 + 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F + 1.0 5 he 4.00300 He helium + 1.0 5 kr 83.80000 Kr krypton + 1.0 5 n1n 14.00670 N nitrogen in N2 + 1.0 5 n1o 14.00670 N nitrogen in NO + 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3 + 1.0 4 n2= 14.00670 N nitrogen + 1.0 5 n2o 14.00670 N nitrogen in NO2 + 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3 + 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3 + 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen + 1.0 6 n3o 14.00670 N nitrogen in nitro group + 1.0 5 ne 20.18300 Ne neon + 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl] + 1.0 5 o1=* 15.99940 O oxygen in CO2 + 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2) + 1.0 5 o1c 15.99940 O oxygen in CO + 1.0 5 o1n 15.99940 O oxygen in NO + 1.0 5 o1o 15.99940 O oxygen in O2 + 1.0 2 o2 15.99940 O generic oxygen with two bonds attached + 1.0 3 o2e 15.99940 O ether oxygen + 1.0 3 o2h 15.99940 O hydroxyl oxygen + 1.0 6 o2n 15.99940 O oxygen in nitrates + 1.0 7 o2s 15.99940 O ester oxygen + 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites + 1.0 4 p4= 30.97380 P phosphorous + 1.0 5 s1= 32.06400 S sulfur in CS2 + 1.0 5 s2= 32.06400 S sulfur in SO2 + 1.0 2 si4 28.08600 Si generic silicon with four bonds attached + 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes] + 1.0 5 xe 131.30000 Xe xenon + + +#equivalence compass + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 5 ar ar ar ar ar ar + 1.0 5 c1o c1o c1o c1o c1o c1o + 1.0 5 c2= c2= c2= c2= c2= c2= + 1.0 1 c3a c3a c3a c3a c3a c3a + 1.0 7 c3' c3' c3' c3' c3' c3' + 1.0 1 c4 c4 c4 c4 c4 c4 + 1.0 8 c41o c41o c4 c4 c4 c4 + 1.0 8 c43o c43o c4 c4 c4 c4 + 1.0 1 c43 c43 c4 c4 c4 c4 + 1.0 1 c44 c44 c4 c4 c4 c4 + 1.0 3 c4o c4o c4 c4 c4 c4 + 1.0 9 c4z c4z c4 c4 c4 c4 + 1.0 1 h1 h1 h1 h1 h1 h1 + 1.0 5 h1h h1h h1h h1 h1 h1 + 1.0 3 h1o h1o h1 h1 h1 h1 + 1.0 5 he he he he he he + 1.0 5 kr kr kr kr kr kr + 1.0 5 n1n n1n n1n n1n n1n n1n + 1.0 5 n1o n1o n1o n1o n1o n1o + 1.0 9 n1z n1z n1t n1t n1t n1t + 1.0 4 n2= n2= n2= n2= n2= n2= + 1.0 5 n2o n2o n2o n2o n2o n2o + 1.0 9 n2t n2t n2t n2t n2t n2t + 1.0 9 n2z n2z n2z n2z n2z n2z + 1.0 7 n3m n3m n3m n3m n3m n3m + 1.0 6 n3o n3o n3o n3o n3o n3o + 1.0 5 ne ne ne ne ne ne + 1.0 5 o1= o1= o1= o1= o1= o1= + 1.0 5 o1=* o1=* o1= o1= o1= o1= + 1.0 6 o12 o12 o1= o1= o1= o1= + 1.0 5 o1c o1c o1c o1c o1c o1c + 1.0 5 o1n o1n o1n o1n o1n o1n + 1.0 5 o1o o1o o1o o1o o1o o1o + 1.0 2 o2 o2 o2 o2 o2 o2 + 1.0 3 o2h o2h o2h o2 o2 o2 + 1.0 3 o2e o2e o2e o2 o2 o2 + 1.0 6 o2n o2n o2n o2n o2 o2 + 1.0 7 o2s o2s o2e o2 o2 o2 + 1.0 2 o2z o2z o2z o2z o2z o2z + 1.0 4 p4= p4= p4= p4= p4= p4= + 1.0 5 s1= s1= s1= s1= s1= s1= + 1.0 5 s2= s2= s2= s2= s2= s2= + 1.0 2 si4 si4 si4 si4 si4 si4 + 1.0 2 si4c si4c si4 si4 si4 si4 + 1.0 5 xe xe xe xe xe xe + + +#quartic_bond compass + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!---- --- ---- ---- ------- -------- --------- -------- + 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345 + 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628 + 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173 + 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000 + 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067 + 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655 + 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655 + 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655 + 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142 + 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142 + 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446 + 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000 + 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160 + 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330 + 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490 + 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840 + 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190 + 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080 + 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460 + 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310 + 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190 + 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200 + 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296 + 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629 + 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900 + 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298 + 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811 + 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753 + 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735 + 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918 + 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604 + 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597 + 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420 + 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142 + 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318 + 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218 + 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000 + 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231 + 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300 + 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310 + 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362 + 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810 + 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242 + 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049 + 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804 + 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049 + 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681 + 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787 + 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659 + 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135 + 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685 + 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084 + 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000 + + +#quartic_angle compass + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!---- --- ---- ---- ---- -------- ------- -------- -------- + 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000 + 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379 + 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318 + 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331 + 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785 + 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814 + 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814 + 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274 + 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000 + 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000 + 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838 + 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006 + 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710 + 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000 + 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729 + 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681 + 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000 + 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070 + 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000 + 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000 + 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460 + 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000 + 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000 + 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430 + 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000 + 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 + 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 + 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700 + 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200 + 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280 + 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460 + 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290 + 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090 + 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900 + 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660 + 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730 + 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360 + 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270 + 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990 + 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740 + 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120 + 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020 + 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960 + 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210 + 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890 + 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710 + 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520 + 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000 + 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000 + 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005 + 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261 + 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020 + 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434 + 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006 + 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129 + 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215 + 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708 + 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164 + 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729 + 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838 + 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215 + 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710 + 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000 + 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944 + 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506 + 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405 + 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818 + 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920 + 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257 + 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673 + 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000 + 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802 + 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871 + 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000 + 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022 + 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033 + 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023 + 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033 + 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000 + 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000 + 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000 + 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442 + 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172 + 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000 + 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000 + 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000 + 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000 + 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000 + +#bond-bond compass + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c3a c3a c3a 68.2856 + 1.0 1 c3a c3a c4 12.0676 + 1.0 1 c3a c3a h1 1.0795 + 1.0 1 c3a c4 h1 2.9168 + 1.0 1 c4 c4 h1 3.3872 + 1.0 1 h1 c4 h1 5.3316 + 1.1 2 h1 c4 si4 6.3820 + 1.0 2 h1 o2z si4 6.3820 + 1.0 2 si4 o2z si4 41.1143 + 1.0 2 c4 si4 o2z 5.4896 + 1.0 2 h1 si4 o2z 11.6183 + 1.0 2 o2z si4 o2z 41.1143 + 1.0 3 c3a c3a o2 48.4754 + 1.0 3 h1 c3a o2 4.5800 + 1.0 3 c4 c4 o2 11.4318 + 1.0 3 h1 c4 o2 23.1979 + 1.0 3 o2 c4 o2 8.2983 + 1.0 3 c3a o2 h1 20.6577 + 1.0 3 c4 o2 c4 -7.1131 + 1.0 3 c4 o2 h1 -9.6879 + 1.0 4 c4 c4 n2= 22.7100 + 1.0 4 h1 c4 n2= 5.6640 + 1.0 4 h1 c4 p4= 1.0500 + 1.0 4 c4 n2= h1 12.5630 + 1.0 4 h1 n2= h1 1.4570 + 1.0 4 h1 n2= p4= -18.2870 + 1.0 4 p4= n2= p4= 20.0000 + 1.0 4 c4 p4= c4 6.2460 + 1.0 4 c4 p4= h1 3.8820 + 1.0 4 c4 p4= n2= 1.0720 + 1.0 4 h1 p4= h1 20.0000 + 1.0 4 h1 p4= n2= 12.5700 + 1.0 4 n2= p4= n2= 20.0000 + 1.0 5 o1= c2= o1= 275.4350 + 1.0 5 s1= c2= s1= 100.7369 + 1.0 5 o1= n2o o1= 20.0000 + 1.0 5 o1= s2= o1= 20.0000 + 1.0 6 c3a c3a n3o 21.0495 + 1.0 6 c4 c4 o2n 11.4318 + 1.0 6 h1 c4 n3o 3.3770 + 1.0 6 h1 c4 o2n 23.1979 + 1.0 6 c3a n3o o1= 93.7948 + 1.0 6 o2n n3o o1= 80.0000 + 1.0 6 c4 n3o o1= 48.1403 + 1.0 6 h1 n3o o1= 14.8226 + 1.0 6 o1= n3o o1= 265.7106 + 1.0 7 c3' o2 c3a 69.5999 + 1.0 7 c3' c4 h1 2.2522 + 1.0 7 c3' n3m c3' 25.9530 + 1.0 7 c3a c4 o2 0.0000 + 1.0 7 c3a o2 c3a 0.0000 + 1.0 7 c3' c3a c3a 37.8749 + 1.0 7 c3a c3' n3m 0.0000 + 1.0 7 c3a c3' o1= 116.9445 + 1.0 7 c3a c3a n3m 37.8749 + 1.0 7 c3a n3m c3' 0.0000 + 1.0 7 o1= c3' o2 210.1813 + 1.0 7 c4 c3' o1= 77.5201 + 1.0 7 c4 c3' o2 19.1069 + 1.0 7 n3m c3' o1= 138.4954 + 1.0 9 h1 n2z n2t 14.9026 + 1.0 9 n2z n2t n1t 204.9909 + 1.0 9 n2t n2z c4 84.2075 + 1.0 9 n2z c4 h1 18.4621 + 1.0 9 n2z c4 c4 36.9309 + 1.0 10 h1 c4 si4 1.6561 + 1.0 10 c3a c3a si4 21.3938 + 1.0 10 c3a si4 h1 3.9264 + 1.0 10 c4 si4 c4 3.7419 + 1.0 10 c4 si4 h1 3.9340 + 1.0 10 c4 si4 si4 2.3030 + 1.0 10 h1 si4 h1 4.6408 + 1.0 10 h1 si4 si4 3.5172 + 1.0 10 si4 si4 si4 6.0704 + + +#bond-bond_1_3 compass + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K L K(b,b') +!--- --- ----- ----- ----- ----- -------- + 1.0 1 c3a c3a c3a c3a 53.0000 + 1.0 1 c3a c3a c3a c4 2.5085 + 1.0 1 c3a c3a c3a h1 -6.2741 + 1.0 1 c4 c3a c3a h1 0.8743 + 1.0 1 h1 c3a c3a h1 -1.7077 + 1.0 1 c3a c3a c4 h1 -3.4826 + 1.0 3 c3a c3a c3a o2 -2.2436 + 1.0 3 h1 c3a c3a o2 -2.0517 + 1.0 3 c3a c3a o2 h1 1.1590 + + +#bond-angle compass + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c3a c3a c3a 28.8708 + 1.0 1 c3a c3a c4 31.0771 47.0579 + 1.0 1 c3a c3a h1 20.0033 24.2183 + 1.0 1 c3a c4 h1 26.4608 11.7717 + 1.0 1 c4 c4 c4 8.0160 + 1.0 1 c4 c4 h1 20.7540 11.4210 + 1.0 1 h1 c4 h1 18.1030 + 1.0 2 h1 o2z si4 18.0902 31.0726 + 1.0 2 si4 o2z si4 28.6686 + 1.0 2 c4 si4 o2z 6.4278 20.5669 + 1.0 2 h1 si4 o2z 6.4278 20.5669 + 1.0 2 o2z si4 o2z 23.4380 + 1.0 3 c3a c3a o2 58.4790 107.6806 + 1.0 3 c4 c4 o2 2.6868 20.4033 + 1.0 3 h1 c4 o2 4.6189 55.3270 + 1.0 3 c3a o2 h1 53.8614 23.9224 + 1.0 3 c4 o2 c4 -2.8112 + 1.0 3 c4 o2 h1 28.5800 18.9277 + 1.0 4 c4 c4 n2= 19.2440 59.4220 + 1.0 4 h1 c4 n2= 6.4070 46.3730 + 1.0 4 h1 c4 p4= 19.8120 16.9400 + 1.0 4 c4 n2= h1 18.4860 7.8370 + 1.0 4 h1 n2= h1 8.4900 + 1.0 4 h1 n2= p4= 40.0630 90.7910 + 1.0 4 c4 p4= c4 12.8050 + 1.0 4 c4 p4= h1 11.1260 -19.4700 + 1.0 4 c4 p4= n2= -7.1280 26.3530 + 1.0 4 h1 p4= n2= -24.3830 72.9250 + 1.0 5 o1= n2o o1= -50.0000 + 1.0 5 o1= s2= o1= 45.0585 + 1.0 6 c3a c3a n3o 30.5211 59.8025 + 1.0 6 c4 c4 o2n 2.6868 20.4033 + 1.0 6 h1 c4 n3o 12.2491 30.5314 + 1.0 6 h1 c4 o2n 4.6189 55.3270 + 1.0 6 c3a n3o o1= 40.3757 92.1955 + 1.0 6 c4 n3o o1= 27.2141 93.9927 + 1.0 6 h1 n3o o1= -8.6275 58.6036 + 1.0 6 o1= n3o o1= 95.6936 + 1.0 7 c3' o2 c4 21.5366 -16.6748 + 1.0 7 c3' c4 h1 15.5988 14.6287 + 1.0 7 c3' n3m c3' 20.0533 + 1.0 7 c3' c3a c3a 23.6977 45.8865 + 1.0 7 c3a c3a n3m 35.8865 53.6977 + 1.0 7 c3a c3' o1= 72.8758 76.1093 + 1.0 7 o1= c3' o2 79.4497 57.0987 + 1.0 7 c4 c3' o1= 31.8455 46.6613 + 1.0 7 c4 c3' o2 1.3435 4.6978 + 1.0 7 n3m c3' o1= 62.7124 52.4045 + 1.0 9 h1 n2z n2t 37.4419 141.1218 + 1.0 9 n2z n2t n1t 25.5611 1.2222 + 1.0 9 n2t n2z c4 195.9722 88.2679 + 1.0 9 n2z c4 h1 61.9652 3.3182 + 1.0 9 n2z c4 c4 67.8888 34.8803 + 1.0 10 c3a c3a si4 14.5831 23.7679 + 1.0 10 h1 c4 si4 16.6908 18.2764 + 1.0 10 c3a si4 h1 22.5947 8.7811 + 1.0 10 c4 si4 c4 18.5805 + 1.0 10 c4 si4 h1 13.3961 7.4104 + 1.0 10 c4 si4 si4 16.9455 11.4377 + 1.0 10 h1 si4 h1 9.3467 + 1.0 10 h1 si4 si4 5.6630 2.0706 + 1.0 10 si4 si4 si4 8.9899 + + +#torsion_3 compass + +> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ + 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 + 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 + 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 + 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 + 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0 + 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0 + 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 + 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 + 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 + 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0 + 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 + 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 + 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 + 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 + 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 + 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 + 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0 + 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0 + 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0 + 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0 + 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 + 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 + 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 + 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 + 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0 + 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0 + 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 + 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 + 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 + 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 + 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0 + 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0 + 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0 + 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 + 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 + 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + + +#end_bond-torsion_3 compass + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000 + 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777 + 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 + 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 + 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609 + 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 + 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 + 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 + 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 + 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 + 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 + 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439 + 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268 + + +#middle_bond-torsion_3 compass + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- -------- ------- ------- + 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000 + 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138 + 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864 + 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000 + 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132 + 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868 + 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750 + 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364 + 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175 + 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485 + 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101 + 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889 + 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000 + 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770 + 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300 + 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070 + 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000 + 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000 + 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784 + 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333 + 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118 + 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000 + 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000 + 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202 + 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842 + 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000 + 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934 + 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000 + 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000 + 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000 + 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146 + 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906 + 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909 + 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941 + 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302 + + +#angle-torsion_3 compass + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389 + 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466 + 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673 + 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 + 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 + 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 + 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 + 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 + 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 + 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 + 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 + 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800 + 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071 + 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 + 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 + 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 + 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 + + +#wilson_out_of_plane compass + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 1.0 1 c3a c3a c3a c3a 7.1794 0.0 + 1.0 1 c3a c3a c3a c4 7.8153 0.0 + 1.0 1 c3a c3a c3a h1 4.8912 0.0 + 1.0 3 c3a c3a c3a o2 13.0421 0.0 + 1.0 4 c3a c3a c3a n2= 8.0000 0.0 + 1.0 4 c3a c3a c3a p4= 6.7090 0.0 + 1.0 6 c3a c3a c3a n3o 0.9194 0.0 + 1.0 6 c3a n3o o1= o1= 36.2612 0.0 + 1.0 6 c4 n3o o1= o1= 44.3062 0.0 + 1.0 6 h1 n3o o1= o1= 38.5581 0.0 + 1.0 6 o1= n3o o1= o2 45.0000 0.0 + 1.0 7 c3' c3' n3m c3a 0.0000 0.0 + 1.0 7 c3' c3a c3a c3a 17.0526 0.0 + 1.0 7 c3' n3m c3' c3a 0.0000 0.0 + 1.0 7 c3a c3a n3m c3a 17.0526 0.0 +!1.0 7 c3a c3a c3a n3m 17.0526 0.0 + 1.0 7 c3a c3' n3m o1= 30.0000 0.0 +!1.0 7 c3a c3a c3' c3a 17.0526 0.0 +!1.0 7 c3a c3' o1= n3m 30.0000 0.0 + 1.0 7 c3a o1= c3' n3m 30.0000 0.0 + 1.0 7 c4 c3' o2 o1= 46.9264 0.0 + 1.0 10 c3a c3a si4 c3a 5.3654 0.0 + + +#angle-angle compass + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c3a c3a c3a c3a 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 + 1.0 1 c3a c3a h1 c3a 0.0000 + 1.0 1 c4 c4 c3a h1 2.0403 + 1.0 1 h1 c4 c3a h1 3.0118 + 1.0 1 c3a c4 c4 h1 -1.8202 + 1.0 1 c4 c4 c4 c4 -0.1729 + 1.0 1 c4 c4 c4 h1 -1.3199 + 1.0 1 h1 c4 c4 h1 -0.4825 + 1.0 1 c3a c4 h1 c4 1.0827 + 1.0 1 c3a c4 h1 h1 2.3794 + 1.0 1 c4 c4 h1 c4 0.1184 + 1.0 1 c4 c4 h1 h1 0.2738 + 1.0 1 h1 c4 h1 h1 -0.3157 + 1.0 3 c3a c3a c3a o2 0.0000 + 1.0 3 c3a c3a o2 c3a 0.0000 + 1.0 3 c4 c4 c4 o2 -0.8330 + 1.0 3 h1 c4 c4 o2 2.5926 + 1.0 3 c4 c4 h1 o2 3.9177 + 1.0 3 h1 c4 h1 o2 2.4259 + 1.0 3 c4 c4 o2 c4 -3.5744 + 1.0 3 c4 c4 o2 h1 0.1689 + 1.0 3 h1 c4 o2 h1 2.1283 + 1.0 4 h1 c4 c4 n2= 1.0910 + 1.0 4 c4 c4 h1 n2= 2.7530 + 1.0 4 h1 c4 h1 n2= 1.7680 + 1.0 4 c4 c4 n2= h1 -1.3060 + 1.0 4 h1 c4 n2= h1 -2.9470 + 1.0 7 h1 c4 c3' o2 4.7955 + 1.0 7 c3' c4 h1 h1 -1.7653 + 1.0 11 h1 c4 c3' h1 0.0 + 1.0 10 h1 c4 h1 si4 0.0000 + 1.0 10 h1 c4 si4 h1 2.2050 + 1.0 10 c4 si4 c4 h1 3.3827 + 1.0 10 c4 si4 c4 si4 1.3465 + 1.0 10 h1 si4 c4 h1 4.6809 + 1.0 10 si4 si4 c4 si4 -5.6849 + 1.0 10 c4 si4 h1 c4 2.7963 + 1.0 10 c4 si4 h1 h1 4.4559 + 1.0 10 c4 si4 h1 si4 3.4758 + 1.0 10 h1 si4 h1 h1 2.0665 + 1.0 10 si4 si4 h1 si4 3.4924 + 1.0 10 c4 si4 si4 c4 2.0805 + 1.0 10 c4 si4 si4 h1 -2.9623 + 1.0 10 c4 si4 si4 si4 4.5272 + 1.0 10 h1 si4 si4 h1 1.6082 + 1.0 10 si4 si4 si4 h1 4.1996 + + +#angle-angle-torsion_1 compass + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) + +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 c3a c3a c3a c3a 0.0000 + 1.0 1 c3a c3a c3a c4 -14.4097 + 1.0 1 c3a c3a c3a h1 -4.8141 + 1.0 1 c4 c3a c3a h1 4.4444 + 1.0 1 h1 c3a c3a h1 0.3598 + 1.0 1 c3a c3a c4 h1 -5.8888 + 1.0 1 c4 c4 c4 c4 -22.0450 + 1.0 1 c4 c4 c4 h1 -16.1640 + 1.0 1 h1 c4 c4 h1 -12.5640 + 1.0 3 c3a c3a c3a o2 -21.0247 + 1.0 3 h1 c3a c3a o2 4.2296 + 1.0 3 c3a c3a o2 h1 -4.6072 + 1.0 3 c4 c4 c4 o2 -29.0420 + 1.0 3 h1 c4 c4 o2 -20.2006 + 1.0 3 o2 c4 c4 o2 -14.0484 + 1.0 3 c4 c4 o2 c4 -19.0059 + 1.0 3 c4 c4 o2 h1 -12.1038 + 1.0 3 h1 c4 o2 c4 -16.4438 + 1.0 3 h1 c4 o2 h1 -10.5093 + 1.0 4 c4 c4 c4 n2= 0.0000 + 1.0 4 h1 c4 c4 n2= -27.5060 + 1.0 4 c4 c4 n2= h1 -8.8980 + 1.0 4 h1 c4 n2= h1 -9.6280 + 1.0 4 h1 c4 p4= c4 -25.5460 + 1.0 4 h1 c4 p4= h1 -16.0180 + 1.0 4 h1 c4 p4= n2= -19.9340 + 1.0 4 h1 n2= p4= c4 -11.1020 + 1.0 4 h1 n2= p4= h1 -3.7880 + 1.0 6 c3a c3a c3a n3o -34.9681 + 1.0 6 h1 c3a c3a n3o 2.1508 + 1.0 6 c3a c3a n3o o1= -18.0436 + 1.0 6 h1 c4 n3o o1= -16.2615 + 1.0 7 o1= c3' n3m c3' -3.3556 + 1.0 7 c4 c4 o2 c3' -15.7082 + 1.0 7 h1 c4 o2 c3' -13.1500 + 1.0 7 c4 c3' o2 c4 -12.2070 + 1.0 7 o1= c3' o2 c4 -32.9368 + 1.0 7 o1= c3' c4 h1 -23.1923 + 1.0 7 o2 c3' c4 h1 -13.9734 + 1.0 10 c4 si4 c4 h1 -17.5802 + 1.0 10 h1 si4 c4 h1 -12.9341 + 1.0 10 h1 c4 si4 si4 -13.3679 + 1.0 10 c4 si4 si4 h1 -16.9141 + 1.0 10 h1 si4 si4 h1 -10.8232 + 1.0 10 h1 si4 si4 si4 -12.2900 + + +#nonbond(9-6) compass + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@combination sixth-power +@type r-eps + +!Ver Ref I r eps +!---- --- ---- --------- --------- + 1.0 1 c3a 3.9150 0.0680 + 1.0 1 c4 3.8540 0.0620 + 1.0 1 c43 3.8540 0.0400 + 1.0 1 c44 3.8540 0.0200 + 1.0 1 h1 2.8780 0.0230 + 1.0 2 o2z 3.3000 0.0800 + 1.0 2 si4 4.4050 0.1980 + 1.0 2 si4c 4.2900 0.1310 + 1.0 3 c4o 3.8150 0.0680 + 1.0 3 h1o 1.0870 0.0080 + 1.0 3 o2 3.3000 0.0800 + 1.0 3 o2e 3.3000 0.1200 + 1.0 3 o2h 3.5800 0.0960 + 1.0 4 n2= 3.8300 0.0960 + 1.0 4 p4= 4.2950 0.0650 + 1.0 5 he 2.9000 0.0050 + 1.0 5 ne 3.2000 0.0550 + 1.0 5 ar 3.8800 0.2000 + 1.0 5 kr 4.3000 0.2800 + 1.0 5 xe 4.2600 0.3900 + 1.0 5 h1h 1.4210 0.0216 + 1.0 5 n1n 3.8008 0.0598 + 1.0 5 c1o 4.0120 0.0530 + 1.0 5 o1o 3.4758 0.0780 + 1.0 5 o1c 3.6020 0.0850 + 1.0 5 n1o 3.4600 0.1280 + 1.0 5 o1n 3.3000 0.1560 + 1.0 5 c2= 3.9150 0.0680 + 1.0 5 s2= 4.0470 0.1250 + 1.0 5 n2o 3.5290 0.3330 + 1.0 5 o1= 3.4300 0.1920 + 1.0 5 o1=* 3.3600 0.0670 + 1.0 5 s1= 4.0070 0.3130 + 1.0 6 n3o 3.7600 0.0480 + 1.0 6 o12 3.4000 0.0480 + 1.0 6 o2n 3.6500 0.2000 + 1.0 7 c3' 3.9000 0.0640 + 1.0 7 n3m 3.7200 0.1500 + 1.0 7 o2s 3.3000 0.0960 + 1.1 8 c4o 3.8700 0.0748 + 1.1 8 c41o 3.8700 0.1080 + 1.1 8 c43o 3.6700 0.0498 + 1.0 9 c4z 3.6500 0.0800 + 1.0 9 n1z 3.5200 0.0850 + 1.0 9 n2t 3.3000 0.0500 + 1.0 9 n2z 3.4000 0.1200 + + +#bond_increments compass + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 1.0 1 c3a c3a 0.0000 0.0000 + 1.0 1 c3a c4 0.0000 0.0000 + 1.0 1 c3a h1 -0.1268 0.1268 + 1.0 1 c4 c4 0.0000 0.0000 + 1.0 1 c4 h1 -0.0530 0.0530 + 1.0 2 o2z si4 -0.2225 0.2225 + 1.0 3 c3a o2e 0.0420 -0.0420 + 1.0 3 c3a o2h 0.0420 -0.0420 + 1.0 3 c4 o2e 0.1600 -0.1600 + 1.0 3 c4 o2h 0.1600 -0.1600 + 1.0 3 h1 o2 0.4200 -0.4200 + 1.0 3 h1 o2h 0.4200 -0.4200 + 1.0 4 c3a n2= 0.1990 -0.1990 + 1.0 4 c3a p4= -0.0600 0.0600 + 1.0 4 c4 n2= 0.3450 -0.3450 + 1.0 4 c4 p4= -0.0500 0.0500 + 1.0 4 cl1p p4= -0.1200 0.1200 + 1.0 4 f1p p4= -0.1800 0.1800 + 1.0 4 h1 n2= 0.3280 -0.3280 + 1.0 4 h1 p4= -0.0500 0.0500 + 1.0 4 n2= n2= 0.0000 0.0000 + 1.0 4 n2= n3 0.0250 -0.0250 + 1.0 4 n2= o2 -0.0430 0.0430 + 1.0 4 n2= p4= -0.3500 0.3500 + 1.0 4 n3 p4= -0.1200 0.1200 + 1.0 4 o2 p4= -0.1400 0.1400 + 1.0 5 c1o o1c -0.0203 0.0203 + 1.0 5 c2= o1= 0.4000 -0.4000 + 1.0 5 c2= s1= 0.0258 -0.0258 + 1.0 5 n2o o1= 0.0730 -0.0730 + 1.0 5 h1h h1h 0.0000 0.0000 + 1.0 5 n1n n1n 0.0000 0.0000 + 1.0 5 n1o o1n 0.0288 -0.0288 + 1.0 5 o1= s2= -0.2351 0.2351 + 1.0 5 o1o o1o 0.0000 0.0000 + 1.0 6 c3a n3o 0.2390 -0.2390 + 1.0 6 c4 n3o 0.2100 -0.2100 + 1.0 6 c4 o2n 0.3170 -0.3170 + 1.0 6 h1 n3o 0.1880 -0.1880 + 1.0 6 n3o o1= 0.4280 -0.4280 + 1.0 6 n3o o2n 0.0010 -0.0010 + 1.0 7 c3' o2e 0.1120 -0.1120 + 1.0 7 c3' c4 0.0000 0.0000 + 1.0 7 c3' o1= 0.4500 -0.4500 + 1.0 7 c3' c3a 0.0350 -0.0350 + 1.0 7 c3' n3m 0.0000 0.0000 + 1.0 7 c3a n3m 0.0950 -0.0950 + 1.1 8 h1 o2h 0.4100 -0.4100 + 1.0 9 n2z c4 -0.3110 0.3110 + 1.0 9 n2z h1 -0.3350 0.3350 + 1.0 9 n2t n1t 0.3860 -0.3860 + 1.0 9 n2t n2z 0.2470 -0.2470 + 1.0 10 c3a si4 -0.1170 0.1170 + 1.0 10 c4 si4 -0.1350 0.1350 + 1.0 10 h1 si4 -0.1260 0.1260 + +#templates compass + +type: ? + ! anything + template: (>*) +end_type + +type: ar + ! Argon atom + template: (>Ar) +end_type + +type:c1o + ! Carbon in CO + template: [>C[~O]] +end_type + +type:c2= + ! Carbon in =C= (e.g. CO2, CS2) + template: [>C[~*][~*]] +end_type + +type:c3' + ! Carbonyl carbon [one polar substituent such as O,N] + ! e.g. amide, acid and ester + template: (>C (~O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:c3a + ! SP2 aromatic carbon + template:(>C(~*)(~*)(~*)) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + end_test +end_type + +type:c3a + ! Transferred from pcff - may not be required. + ! This is used for aromatic carbons that fail the aromaticity test because + ! the current ring checker is too lame to figure on a ring with more than + ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict + ! with the above 'c3a' definition. This can be removed when the ring checker + ! is made more robust. + template: [>C(-*)(:*)(:*)] + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type:c4 + ! generic SP3 carbon + template: (>C(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type:c41o + ! Carbon, sp3, in methanol (and dimethyl ether?) + template: [>C(-O(-*))(-H)(-H)(-H)] + atom_test:1 + hybridization:SP3 + end_test + atom_test:3 + allowed_elements:C,H +end_type + +type: c43 + ! sp3 carbon with 1 h and 3 heavy atoms + template: (>C(-H)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + atom_test:3 + disallowed_elements:H + atom_test:4 + disallowed_elements:H + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:c43o + ! Carbon, sp3, in secondary alcohols + template: [>C(-O(-H))(-H)(-C)(-C)] + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c44 + ! sp3 carbon with four heavy atoms attached + template: (>C(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + atom_test:2 + disallowed_elements:H + atom_test:3 + disallowed_elements:H + atom_test:4 + disallowed_elements:H + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: c4o + ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols) + template: (>C(-O)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c4z + ! Carbon, sp3, bonded to -N3 (azides) + template: (>C(-N(~N(~N)))(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type:h1 + ! nonpolar hydrogen + template: (>H (-*) ) + atom_test:2 + allowed_elements:C,Si + end_test +end_type + +type:h1h + ! Hydrogen in H2 + template: [>H[-H]] +end_type + +type:h1o + ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff) + template: (>H(-*)) + atom_test:2 + allowed_elements:O,N,F + end_test +end_type + +type: he + ! Helium atom + template: (>He) +end_type + +type: kr + ! Krypton atom + template: (>Kr) +end_type + +type:n1n + ! Nitrogen in N2 + template: [>N[~N]] +end_type + +type:n1o + ! Nitrogen in NO + template: [>N[~O]] +end_type + +type:n1z + ! Nitrogen, terminal atom in -N3 + template: [>N[~N[~N(~*)]]] +end_type + +type:n2= + ! Nitrogen (in phosphazenes, or generic???) + template: [>N(~*)(~*)] +end_type + +type:n2o + ! Nitrogen in NO2 + template: [>N[~O][~O]] +end_type + +type:n2t + ! Nitrogen, central atom in -N3 + template: [>N[~N][~N(~*)]] +end_type + +type:n2z + ! Nitrogen, first atom in -N3 + template: (>N[~N[~N]](~*)) +end_type + +type: n3m + ! sp3 nitrogen in amides without hydrogen + template: (>N(-C[=O])(-C)(-C)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: n3o + ! Nitrogen in nitro group + template: (>N[~O][~O](~O(~C))) +end_type + +type: ne + ! Neon atom + template: (>Ne) +end_type + +type:o1= + ! Oxygen in NO2 and SO2 [and carbonyl] + template: (>O(~*)) + atom_test:2 + allowed_elements:N,S,C + end_test +end_type + +type:o1=* + ! Oxygen in CO2 + template: [>O[~C[~O]]] +end_type + +type:o12 + ! Oxygen in nitro group -NO2 + template: [>O[~N[~O](~*)]] +end_type + +type:o1c + ! Oxygen in CO + template: [>O[~C]] +end_type + +type:o1n + ! Oxygen in NO + template: [>O[~N]] +end_type + +type:o1o + ! Oxygen in O2 + template: [>O[~O]] +end_type + +type:o2 + ! Generic oxygen with two bonds attached + template: [>O(~*)(~*)] +end_type + +type:o2e + ! Ether oxygen + template: [>O(-C)(-C)] + atom_test: 1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:o2h + ! Hydroxyl oxygen + template: (>O[-H](~*)) +end_type + +type:o2n + ! Oxygen in nitrates + template: (>O[~N[~O][~O]](~C)) +end_type + +type:o2s + ! Ester oxygen + template: (>O[~C[~O](~*)](~C)) +end_type + +type: o2z + ! Oxygen in siloxanes and zeolites + template: (>O(-Si)(-*) ) + atom_test: 3 + allowed_elements: Si, H + end_test +end_type + +type: p4= + ! Phosphorous [in phosphazenes] + template: (>P(~*)(~*)(~*)(~*)) +end_type + +type:s1= + ! Sulfur in CS2 + template: [>S[~C[~S]]] +end_type + +type:s2= + ! Sulfur in SO2 + template: [>S[~O][~O]] +end_type + +type: si4 + ! Generic silicon with four bonds attached + template: (>Si(-*)(-*)(-*)(-*)) +end_type + +type: si4c + ! A subset of si4, non-hydrogen atom attached [siloxanes??] + template: (>Si(-O)(-*)(-*)(-*)) + atom_test: 3 + allowed_elements: O, C + end_test + atom_test: 4 + allowed_elements: O, C + end_test + atom_test: 5 + allowed_elements: O, C + end_test +end_type + +type: xe + ! Xenon atom + template: (>Xe) +end_type + +precedence: +(? + (ar) + (c1o) + (c2=) + (c3a) (c3') + (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) + (h1) (h1h) (h1o) + (he) + (kr) + (n1n) (n1o) (n1z) + (n2= (n2o) (n2t) (n2z) ) + (n3m) (n3o) + (ne) + (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) + (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) + (p4=) + (s1=) + (s2=) + (si4 (si4c) ) + (xe) +) +end_precedence + + + +#reference 1 +@Author tester +@Date 01-Jun-09 +Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) + +This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that +we neither support this version, nor make any warranty as to the correctness of the parameters. +We have checked the numbers against the literature, but of course there may still be errors, +including errors of interpretation. Also, the current version of COMPASS may well be different +that that originally published. + +If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com + +#reference 2 +@Author tester +@Date 27-Jun-09 +Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) + +#reference 3 +@Author tester +@Date 27-Jun-09 +Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) + +#reference 4 +@Author tester +@Date 30-Jun-09 +Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) + +#reference 5 +@Author tester +@Date 28-Jun-09 +Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) + +#reference 6 +@Author tester +@Date 29-Jun-09 +Parameters for nitrate esters from JPC B104, 2477-89 (2000) + +#reference 7 +@Author tester +@Date 30-Jun-09 +Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) + +#reference 8 +@Author tester +@Date 30-Jun-09 +Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) + +#reference 9 +@Author tester +@Date 30-Jun-09 +Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) + +#reference 10 +@Author tester +@Date 02-Jul-09 +Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) diff --git a/tools/msi2lmp/frc_files/cvff.frc b/tools/msi2lmp/frc_files/cvff.frc new file mode 100644 index 0000000000..e3791aa86d --- /dev/null +++ b/tools/msi2lmp/frc_files/cvff.frc @@ -0,0 +1,4716 @@ +!BIOSYM forcefield 1 + +#version cvff.frc 1.2 13-Dec-90 +#version cvff.frc 1.3 28-Feb-91 +#version cvff.frc 1.4 12-Mar-91 +#version cvff.frc 1.5 19-Mar-91 +#version cvff.frc 1.6 17-Jul-91 +#version cvff.frc 1.7 15-Oct-91 +#version cvff.frc 1.8 07-Nov-91 +#version cvff.frc 1.9 09-Mar-92 +#version cvff.frc 2.0 22-Jul-92 +#version cvff.frc 2.1 02-Sep-92 +#version cvff.frc 2.2 11-Sep-94 +#version cvff.frc 2.3 29-Jul-93 +#version cvff.frc 2.4 01-Mar-02 + +! Currently Insight does not handle version numbers on lines correctly. +! It uses the first occurence of a line, so when making changes you +! can either comment the original out temporarily or put the correct +! line first. + + + +#define cvff_nocross_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + +#define cvff + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + + + +#define cvff_nocross + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + + +#define cvff_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + + + + +#atom_types cvff + +> Atom type definitions for any variant of cvff +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250. + 1.0 1 d 2.014000 D 1 General Deuterium Atom + 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N + 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O + 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P + 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S + 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule + 2.3 25 hspc 1.007970 H 1 Hydrogen in SPC water molecule + 2.3 25 htip 1.007970 H 1 Hydrogen in TIP water molecule + 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment + 1.0 1 lp 0.001097 L 1 Lone Pair (massless) + 1.1 2 lp 1.000000 L 1 Lone Pair + 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations + 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon + 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring + 2.0 18 hw 1.007970 H 1 Hydrogen in water molecule + 2.0 18 dw 2.014000 D 1 Deuterium in heavy water + 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon + 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine + 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group + 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides + 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides + 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds) + 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2) + 2.0 18 c+ 12.011150 C 3 C in guanidinium group + 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group + 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3) + 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group + 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N + 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms + 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms + 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring + 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene + 1.0 1 c= 12.011150 C 3 Non-aromatic end doubly bonded carbon + 2.0 19 c=1 12.011150 C 3 Non-aromatic, next to end doubly bonded carbon + 2.0 19 c=2 12.011150 C 3 Non-aromatic doubly bonded carbon + 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond + 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+) + 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment + 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals + 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring + 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring + 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen + 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens + 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens + 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group) + 2.3 23 no 14.006700 N 3 Sp2 nitrogen in nitro group + 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2)) + 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds) + 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents + 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents + 1.0 1 n= 14.006700 N 2 Non-aromatic end double bonded nitrogen + 2.0 19 n=1 14.006700 N 2 Non-aromatic, next to end doubly bonded carbon + 2.0 19 n=2 14.006700 N 2 Non-aromatic doubly bonded nitrogen + 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond + 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2 + 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine + 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+) + 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment + 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines + 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring + 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring + 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring + 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring + 2.0 18 nb 14.006700 N 3 Sp2 nitrogen in aromatic amines + 2.0 18 nn 14.006700 N 3 Sp2 nitrogen in aromatic amines + 2.0 18 npc 14.006700 N 3 Sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom + 2.0 18 nh 14.006700 N 3 Sp2 nitrogen in 5-or 6- membered ring with hydrogen attached + 2.0 18 nho 14.006700 N 3 Sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen + 2.0 18 nh+ 14.006700 N 3 Protonated nitrogen in 6- membered ring with hydrogen attached + 2.0 18 n+ 14.006700 N 4 Sp3 nitrogen in protonated amines + 2.0 18 nr 14.006700 N 3 Sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group + 1.0 1 o 15.999400 O 2 Sp3 oxygen in ether or ester groups + 1.8 14 oz 15.999400 O 1 Oxygen in Zeolite + 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group + 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group + 1.0 1 o* 15.999400 O 2 Oxygen in water molecule + 2.3 25 ospc 15.999400 O 2 Oxygen in SPC water molecule + 2.3 25 otip 15.999400 O 2 Oxygen in TIP3P water molecule + 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan + 1.0 1 of 15.999400 O 2 Oxygen + 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment + 2.0 18 oc 15.999400 O 2 Sp3 oxygen in ether or acetals + 2.0 18 oe 15.999400 O 2 Sp3 oxygen in ester + 2.0 18 o3e 15.999400 O 2 Sp3 oxygen in three membered ring + 2.0 18 o4e 15.999400 O 2 Sp3 oxygen in four membered ring + 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group + 1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond + 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group + 1.3 6 sp 32.064000 S 2 Sulfur in thiophene + 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group + 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment + 2.0 18 sc 32.064000 S 2 Sp3 sulfur in methionines (C-S-C) group + 2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring + 2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring + 2.0 18 s- 32.064000 S 1 Partial double sulfur bonded to something then bonded to another +! Partial double oxygen or sulfur + 1.0 1 p 30.973800 P 4 General phosphorous atom + 1.8 14 pz 30.973800 P 1 Phosphorous atom in ALPO type structure + 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment + 2.0 18 ca+ 40.079800 Ca Calcium ion Ca2+, mass = mass of Ca - 2*electron mass. + 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon + 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon + 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon + 1.3 4 i 126.9045 I 1 Covalently bound Iodine + 1.0 1 si 28.086000 Si 4 Silicon + 1.8 14 sz 28.086000 Si 1 Silicon atom in a Zeolite or Silicate + 1.0 1 nu 12.000000 D NULL atom for relative free energy + 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl- + 1.0 1 Br 79.904000 Br 1 Bromide ion Br- + 1.0 1 Na 22.989800 Na 1 Sodium ion + 1.3 9 ar 39.948 Ar 0 Argon atom + 2.4 30 he 4.002600 He 0 Helium atom + 2.1 26 al 26.982000 Al 0 Aluminium in alumino-silicate + 2.1 26 az 26.982000 Al 0 Aluminium in alumino-silicate + 2.1 26 Al 26.982000 Al 0 Aluminium metal + 2.1 26 Na 22.990000 Na 0 Sodium metal + 2.1 26 Pt 195.090000 Pt 0 Platinum metal + 2.1 26 Pd 106.400000 Pd 0 Palladium metal + 2.1 26 Au 196.967000 Au 0 Gold metal + 2.1 26 Ag 107.868000 Ag 0 Silver metal + 2.1 26 Sn 118.690000 Sn 0 Tin metal + 2.1 26 K 39.102000 K 0 Potassium metal + 2.1 26 Li 6.940000 Li 0 Lithium metal + 2.1 26 Mo 95.940000 Mo 0 Molybdenum metal + 2.1 26 Fe 55.847000 Fe 0 Iron metal + 2.1 26 W 183.850000 W 0 Tungsten metal + 2.1 26 Ni 58.710000 Ni 0 Nickel metal + 2.1 26 Cr 51.996000 Cr 0 Chromium metal + 2.1 26 Cu 63.546000 Cu 0 Copper metal + 2.1 26 Pb 207.200000 Pb 0 Lead metal + 2.1 27 mg 100.000000 mg 0 Magnesium + + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + 1.0 1 d h h h h h + 1.0 1 hp h h h h h + 2.0 18 hc h h h h h + 1.0 1 hs h hs hs hs hs + 1.0 1 hn hn hn hn hn hn + 1.0 1 ho hn ho ho ho ho + 2.0 18 hi hn hn hn hn hn + 2.0 18 h+ hn hn hn hn hn + 1.0 1 h* h* h* h* h* h* + 2.3 25 hspc hspc hspc hspc hspc hspc + 2.3 25 htip htip htip htip htip htip + 2.0 18 hw h* h* h* h* h* + 2.0 18 dw h* h* h* h* h* + 1.0 1 h$ h$ h$ h$ h$ h$ + 1.0 1 lp h lp h h h + 1.0 24 c cg c c c c + 2.0 24 co cg c c c c + 2.0 24 c3m cg c c c c + 2.0 24 c4m cg c c c c + 2.0 18 coh cg c c c c + 2.0 18 c3h cg c c c c + 2.0 18 c4h cg c c c c + 1.0 1 cg cg c c c c + 1.0 1 ca cg c c c c + 1.0 1 cn cg c c c c + 1.0 1 c3 cg c c c c + 1.0 1 c2 cg c c c c + 1.0 1 c1 cg c c c c + 1.0 1 c' c' c' c' c' c' + 2.0 18 c" c' c' c' c' c' + 2.0 21 c* c' c' c' c' c' + 1.0 1 cp c' cp cp cp cp + 1.0 1 c5 c' c5 c5 cp cp + 1.3 6 cs c' cs cs cs cs + 1.0 1 cr c' cr c' cr c' + 2.0 18 c+ c' cr c' cr c' + 1.0 1 c- c' c' c' c' c' + 1.0 1 c= c' c= c= c= c= + 2.0 19 c=1 c' c=1 c= c=1 c= + 2.0 19 c=2 c' c=2 c= c=2 c= + 1.0 1 ct c' ct ct ct ct + 1.0 1 ci c' ci c5 cp cp + 1.0 1 c$ c$ c$ c$ c$ c$ + 1.0 1 n n n n n n + 2.3 23 no n no no no no + 2.0 18 n3n n n n n n + 2.0 18 n4n n n n n n + 1.0 1 n2 n n2 n n2 n2 + 1.0 1 n3 n n3 n3 n3 n3 + 2.0 18 na n n3 n3 n3 n3 + 2.0 18 n3m n n3 n3 n3 n3 + 2.0 18 n4m n n3 n3 n3 n3 + 1.0 1 n4 n n4 n3 n3 n3 + 2.0 18 n+ n n4 n3 n3 n3 + 2.0 18 nn n n3 n3 n3 n3 + 2.0 18 nb n n3 n3 n3 n3 + 1.0 1 np n np np np np + 1.0 1 n= n n= np np np + 2.0 19 n=1 n n=1 np np np + 2.0 19 n=2 n n=2 np np np + 1.0 1 nt n nt nt nt nt + 1.3 4 nz n nz nz nz nz + 1.0 1 n1 n n1 n n n + 1.0 1 ni n ni np np np + 2.0 18 nh n np np np np + 2.0 18 npc n np np np np + 2.0 18 nho n np np np np + 2.0 18 nh+ n nh+ np np np + 2.0 18 nr n n2 n2 n2 n2 + 1.0 1 n$ n$ n$ n$ n$ n$ + 1.0 1 o' o' o' o' o' o' + 1.0 1 o o' o o o o' + 1.8 14 oz oz oz oz oz oz + 1.0 1 o- o' o- o- o' o' + 1.0 1 oh o' oh o o o' + 1.0 1 o* o* o* o* o* o* + 2.3 25 ospc ospc ospc o* o* o* + 2.3 25 otip otip otip o* o* o* + 1.3 8 op o' op op op op + 1.0 1 of o' oh o of o' + 1.0 1 o$ o$ o$ o$ o$ o$ + 2.0 18 oc o' o o o o' + 2.0 18 oe o' o o o o' + 2.0 18 o3e o' o o o o' + 2.0 18 o4e o' o o o o' + 1.0 1 s s s s s s + 1.0 1 s1 s s s s s + 1.0 1 sh s sh sh sh sh + 1.3 7 s' s' s' s' s' s' + 1.3 6 sp s' sp sp sp sp + 1.0 1 s$ s$ s$ s$ s$ s$ + 2.0 18 sc s s s s s + 2.0 18 s3e s s s s s + 2.0 18 s4e s s s s s + 1.0 1 p p p p p p + 1.8 14 pz p p p p p + 1.0 1 p$ p$ p$ p$ p$ p$ + 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ + 1.0 1 f f f f f f + 1.3 4 i i i i i i + 1.0 1 cl cl cl cl cl cl + 1.0 1 br br br br br br + 1.0 1 si si si si si si + 1.8 14 sz sz sz sz sz sz + 1.0 1 nu nu nu nu nu nu + 1.0 1 Cl Cl Cl Cl Cl Cl + 1.0 1 Br Br Br Br Br Br + 1.0 1 Na Na Na Na Na Na + 1.3 9 ar ar ar ar ar ar + 2.4 30 he he he he he he + 2.1 26 al sz al si si si + 2.1 26 az sz az sz sz sz + 2.1 26 Al Al Br c c c + 2.1 26 Pt Pt Br c c c + 2.1 26 Pd Pd Br c c c + 2.1 26 Au Au Br c c c + 2.1 26 Ag Ag Br c c c + 2.1 26 Sn Na Br c c c + 2.1 26 K K Br c c c + 2.1 26 Li Li Br c c c + 2.1 26 Mo Mo Br c c c + 2.1 26 Fe Fe Br c c c + 2.1 26 W W Br c c c + 2.1 26 Ni Ni Br c c c + 2.1 26 Cr Cr Br c c c + 2.1 26 Cu Cu Br c c c + 2.1 26 Pb Pb Br c c c + 2.1 27 mg mg sz sz sz sz + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.3 25 hspc hspc hspc h_ h_ h_ h_ h_ h_ h_ + 2.3 25 htip htip htip h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_ + 2.0 24 c cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 24 co cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 24 c3m cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 24 c4m cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_ + 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 18 ni n ni np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_ + 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_ + 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_ + 2.3 23 no n n n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oz oz oz o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.3 25 otip otip otip o_ o_ o*_ o_ o_ o_ o_ + 2.3 25 ospc ospc ospc o_ o_ o*_ o_ o_ o_ o_ + 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_ + 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ + 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_ + 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_ + 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 18 pz p p p_ p_ p_ p_ p_ p_ p_ + 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ + 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_ + 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_ + 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_ + 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 18 sz sz sz sz si_ si_ si_ si_ si_ si_ + 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ + 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 2.4 30 he he he he_ he_ he_ he_ he_ he_ he_ + 2.1 26 az si az az_ si_ si_ si_ si_ si_ si_ + 2.1 26 al si az az_ si_ si_ si_ si_ si_ si_ + 2.1 26 mg mg si si_ si_ si_ si_ si_ si_ si_ + 2.1 27 Al Al Al c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_ + 2.1 27 W W W c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_ + + + + +#hbond_definition cvff + + 1.0 1 distance 2.5000 + 1.0 1 angle 90.0000 + 1.0 1 donors hn h* hspc htip + 1.0 1 acceptors o' o o* ospc otip + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.3 23 no o- 1.2178 140.2486 2.0000 + 2.3 23 no cp 1.4720 87.8132 2.0000 + 2.3 23 c' cp 1.4720 87.8132 2.0000 + 1.0 1 c o 1.4250 68.3000 2.0000 + 1.0 1 c h 1.1050 108.6000 1.7710 + 1.0 1 c c 1.5260 88.0000 1.9150 + 1.0 1 c c' 1.5200 76.0000 1.9300 + 1.0 1 c' o' 1.2300 145.0000 2.0600 + 1.0 1 n hn 1.0260 93.0000 2.2800 + 1.0 1 n lp 1.0260 93.0000 2.2800 + 1.0 1 n c' 1.3200 97.0000 2.0000 + 1.0 1 n cr 1.3200 97.0000 2.0000 + 1.0 1 c n 1.4600 72.0000 2.2900 + 1.0 1 n1 cr 1.3200 97.0000 2.0000 + 1.0 1 n1 hn 1.0260 93.0000 2.2800 + 1.0 1 n1 lp 1.0260 93.0000 2.2800 + 1.0 1 c n1 1.4600 72.0000 2.2900 + 1.0 1 oh ho 0.9600 104.0000 2.2800 + 1.0 1 oh lp 0.9600 104.0000 2.2800 + 1.0 1 oh c 1.4200 96.0000 2.0000 + 1.0 1 o ho 0.9600 95.0000 2.2800 + 1.0 1 o lp 0.9600 95.0000 2.2800 + 1.0 1 c' h 1.1050 108.6000 1.7710 + 1.0 1 c' o 1.3700 100.0000 2.0000 + 1.0 1 c' oh 1.3700 100.0000 2.0000 + 1.0 1 c' o- 1.2500 135.0000 2.0000 + 1.0 1 cp h 1.0800 116.0000 1.7700 + 1.0 1 cp cp 1.3400 120.0000 2.0000 + 1.0 1 cp c 1.5100 76.0000 1.9300 + 1.0 1 cp oh 1.3700 96.0000 2.0000 + 1.0 1 sh hs 1.3300 87.5000 1.7700 + 1.0 1 sh lp 1.3300 87.5000 1.7700 + 1.0 1 c sh 1.8200 57.0000 2.0000 + 1.0 1 c s 1.8000 57.0000 2.0000 + 1.0 1 c s1 1.8000 57.0000 2.0000 + 1.0 1 s s 2.0000 45.0000 2.0000 + 1.0 1 s1 s1 2.0000 45.0000 2.0000 + 1.0 1 n2 hn 1.0260 88.0000 2.2800 + 1.0 1 n2 lp 1.0260 88.0000 2.2800 + 1.0 1 c n2 1.4700 68.0000 2.2900 + 1.0 1 n2 c' 1.3200 97.0000 2.0000 + 1.0 1 n2 cr 1.3200 97.0000 2.0000 + 1.0 1 n2 cp 1.3200 97.0000 2.0000 + 1.0 1 n3 hn 1.0260 88.0000 2.2800 + 1.0 1 n3 lp 1.0260 88.0000 2.2800 + 1.0 1 c n3 1.4700 68.0000 2.2900 + 1.0 1 n4 hn 1.0260 88.0000 2.2800 + 1.0 1 n4 lp 1.0260 88.0000 2.2800 + 1.0 1 c n4 1.4700 68.0000 2.2900 + 1.0 1 cp np 1.2600 140.0000 2.0000 + 1.0 1 np hn 1.0260 93.0000 2.2800 + 1.0 1 np lp 1.0260 93.0000 2.2800 + 1.0 1 cp c5 1.3400 70.0000 2.0000 + 1.0 1 c5 h 1.0800 116.0000 1.7700 + 1.0 1 c5 c5 1.3900 70.0000 2.0000 + 1.0 1 c5 c 1.5100 76.0000 1.9300 + 1.0 1 c5 np 1.3800 80.0000 2.0000 + 1.2 3 c5 o 1.3700 105.0000 2.0000 + 1.3 8 c5 op 1.3700 105.0000 2.0000 + 1.2 3 c5 s 1.7300 57.0000 2.0000 + 1.3 6 cs h 1.0800 121.0000 1.7700 + 1.3 6 cs c5 1.3630 100.0000 2.0000 + 1.3 6 sp cs 1.7106 80.0000 2.0000 + 1.0 1 ci h 1.0800 116.0000 1.7700 + 1.0 1 ci ci 1.3900 70.0000 2.0000 + 1.0 1 ci c 1.5100 76.0000 1.9300 + 1.0 1 ci ni 1.3800 80.0000 2.0000 + 1.0 1 ni hn 1.0260 93.0000 2.2800 + 1.0 1 ni lp 1.0260 93.0000 2.2800 + 1.0 1 cp n 1.4200 70.0000 2.0000 + 1.0 1 o* h* 0.9600 104.0000 2.2800 + 2.3 25 ospc hspc 1.0000 104.0000 2.2800 + 2.3 25 otip htip 0.9570 104.0000 2.2800 + 1.0 1 o* lp 0.9600 104.0000 2.2800 + 1.0 1 p oh 1.5700 75.0000 2.0000 + 1.0 1 p o' 1.5300 140.0000 2.0000 + 1.0 1 p o 1.6100 61.3000 2.0000 + 1.0 1 p o- 1.5300 120.0000 2.0000 + 1.0 1 p h 1.5000 56.0000 2.0000 + 1.0 1 p lp 1.5000 56.0000 2.0000 + 1.0 1 np c 1.4750 84.2000 2.0000 + 1.0 1 n= c 1.4750 84.2000 2.0000 + 2.0 19 n=1 c 1.4750 84.2000 2.0000 + 2.0 19 n=2 c 1.4750 84.2000 2.0000 + 1.0 1 c= n= 1.2600 140.0000 2.0000 + 2.0 19 c= n=1 1.2600 140.0000 2.0000 + 2.0 19 c=1 n= 1.2600 140.0000 2.0000 + 1.0 1 cr n= 1.2600 140.0000 2.0000 + 2.0 19 cr n=1 1.2600 140.0000 2.0000 + 2.0 19 cr n=2 1.2600 140.0000 2.0000 + 1.0 1 c= c' 1.5000 80.7000 2.0000 + 2.0 19 c=1 c' 1.5000 80.7000 2.0000 + 2.0 19 c=2 c' 1.5000 80.7000 2.0000 + 1.0 1 c= c 1.5000 80.7000 2.0000 + 2.0 19 c=1 c 1.5000 80.7000 2.0000 + 2.0 19 c=2 c 1.5000 80.7000 2.0000 + 1.0 1 c= c= 1.3300 163.8000 2.0000 + 2.0 19 c= c=1 1.3300 163.8000 2.0000 + 1.0 1 c= h 1.0900 90.4000 2.0000 + 2.0 19 c=1 h 1.0900 90.4000 2.0000 + 2.0 19 c=2 h 1.0900 90.4000 2.0000 + 1.0 1 f c 1.3630 124.0000 2.0000 + 1.0 1 f lp 1.3630 124.0000 2.0000 + 1.0 1 cl c 1.7610 78.5000 2.0000 + 1.0 1 cl lp 1.7610 78.5000 2.0000 + 1.0 1 br c 1.9200 55.9000 2.0000 + 1.0 1 br lp 1.9200 55.9000 2.0000 + 1.0 1 f cp 1.3630 124.0000 2.0000 + 1.0 1 cl cp 1.7610 78.5000 2.0000 + 1.0 1 br cp 1.9200 55.9000 2.0000 + 1.0 1 si c 1.8090 59.5000 2.0000 + 1.0 1 si h 1.3820 55.6000 2.0000 + 1.0 1 si o 1.6650 98.2000 2.0000 + 1.3 4 h h 0.74611 104.207 1.9561 + 1.3 4 d d 0.74164 106.010 1.9382 + 1.3 4 f f 1.417 37.5 2.6284 + 1.3 4 cl cl 1.988 58.066 2.0183 + 1.3 4 br br 2.290 46.336 1.9469 + 1.3 4 i i 2.662 36.46 1.8383 + 1.3 4 o o 1.208 118.86 2.6484 + 1.3 4 nz nz 1.09758 226.8 2.6829 + 1.3 5 nt nt 1.09758 226.8 2.6829 + 1.3 7 c' s' 1.6110 169.3000 1.7361 + 1.8 14 oz ho 0.9600 104.0000 2.2800 + 1.0 1 sz o 1.6150 98.2000 2.0000 + 1.8 14 sz oz 1.6150 98.2000 2.0000 + 1.8 14 sz oh 1.6350 98.2000 2.0000 + 1.8 14 sz h 1.3820 55.6000 2.0000 + 1.0 1 sz c 1.8090 59.5000 2.0000 + 2.1 26 al c 1.8090 59.5000 2.0000 + 2.1 26 al h 1.3820 55.6000 2.0000 + 2.1 26 al o 1.7750 98.2000 2.0000 + 2.1 26 al oz 1.7750 98.2000 2.0000 + 2.1 26 az oz 1.7750 98.2000 2.0000 + 2.1 26 az oh 1.7750 98.2000 2.0000 + 2.1 26 az h 1.3820 55.6000 2.0000 + 2.1 26 az c 1.8090 59.5000 2.0000 + 2.1 26 az o 1.7750 98.2000 2.0000 + 2.1 28 sz sz 3.0900 392.8000 2.0000 + 2.1 28 sz az 3.0900 392.8000 2.0000 + 2.1 28 si al 3.0900 392.8000 2.0000 + 2.1 28 az az 3.0900 392.8000 2.0000 + + + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.3 23 no o- 1.2178 560.9942 + 2.3 23 no cp 1.4720 351.2527 + 2.3 23 c' cp 1.4720 351.2527 + 1.0 1 c o 1.4250 273.2000 + 1.0 1 c h 1.1050 340.6175 + 1.0 1 c c 1.5260 322.7158 + 1.0 1 c c' 1.5200 283.0924 + 1.0 1 c' o' 1.2300 615.3220 + 1.0 1 n hn 1.0260 483.4512 + 1.0 1 n lp 1.0260 483.4512 + 1.0 1 n c' 1.3200 388.0000 + 1.0 1 n cr 1.3200 388.0000 + 1.0 1 c n 1.4600 377.5752 + 1.0 1 n1 cr 1.3200 388.0000 + 1.0 1 n1 hn 1.0260 483.4512 + 1.0 1 n1 lp 1.0260 483.4512 + 1.0 1 c n1 1.4600 377.5752 + 1.0 1 oh ho 0.9600 540.6336 + 1.0 1 oh lp 0.9600 540.6336 + 1.0 1 oh c 1.4200 384.0000 + 1.0 1 o ho 0.9600 493.8480 + 1.0 1 o lp 0.9600 493.8480 + 1.0 1 c' h 1.1050 340.6175 + 1.0 1 c' o 1.3700 400.0000 + 1.0 1 c' oh 1.3700 400.0000 + 1.0 1 c' o- 1.2500 540.0000 + 1.0 1 cp h 1.0800 363.4164 + 1.0 1 cp cp 1.3400 480.0000 + 1.0 1 cp c 1.5100 283.0924 + 1.0 1 cp oh 1.3700 384.0000 + 1.0 1 sh hs 1.3300 274.1288 + 1.0 1 sh lp 1.3300 274.1288 + 1.0 1 c sh 1.8200 228.0000 + 1.0 1 c s 1.8000 228.0000 + 1.0 1 c s1 1.8000 228.0000 + 1.0 1 s s 2.0000 180.0000 + 1.0 1 s1 s1 2.0000 180.0000 + 1.0 1 n2 hn 1.0260 457.4592 + 1.0 1 n2 lp 1.0260 457.4592 + 1.0 1 c n2 1.4700 356.5988 + 1.0 1 n2 c' 1.3200 388.0000 + 1.0 1 n2 cr 1.3200 388.0000 + 1.0 1 n2 cp 1.3200 388.0000 + 1.0 1 n3 hn 1.0260 457.4592 + 1.0 1 n3 lp 1.0260 457.4592 + 1.0 1 c n3 1.4700 356.5988 + 1.0 1 n4 hn 1.0260 457.4592 + 1.0 1 n4 lp 1.0260 457.4592 + 1.0 1 c n4 1.4700 356.5988 + 1.0 1 cp np 1.2600 560.0000 + 1.0 1 np hn 1.0260 483.4512 + 1.0 1 np lp 1.0260 483.4512 + 1.0 1 cp c5 1.3400 280.0000 + 1.0 1 c5 h 1.0800 363.4164 + 1.0 1 c5 c5 1.3900 280.0000 + 1.0 1 c5 c 1.5100 283.0924 + 1.0 1 c5 np 1.3800 320.0000 + 1.2 3 c5 o 1.3700 420.0000 + 1.3 8 c5 op 1.3700 420.0000 + 1.2 3 c5 s 1.7300 228.0000 + 1.3 6 cs h 1.0800 379.0809 + 1.3 6 cs c5 1.3630 400.0000 + 1.3 6 sp cs 1.7106 320.0000 + 1.0 1 ci h 1.0800 363.4164 + 1.0 1 ci ci 1.3900 280.0000 + 1.0 1 ci c 1.5100 283.0924 + 1.0 1 ci ni 1.3800 320.0000 + 1.0 1 ni hn 1.0260 483.4512 + 1.0 1 ni lp 1.0260 483.4512 + 1.0 1 cp n 1.4200 280.0000 + 1.0 1 o* h* 0.9600 540.6336 + 2.3 25 ospc hspc 1.0000 540.6336 + 2.3 25 otip htip 0.9570 540.6336 + 1.0 1 o* lp 0.9600 540.6336 + 1.0 1 p oh 1.5700 300.0000 + 1.0 1 p o' 1.5300 560.0000 + 1.0 1 p o 1.6100 245.2000 + 1.0 1 p o- 1.5300 480.0000 + 1.0 1 p h 1.5000 224.0000 + 1.0 1 p lp 1.5000 224.0000 + 1.0 1 np c 1.4750 336.8000 + 1.0 1 n= c 1.4750 336.8000 + 2.0 19 n=1 c 1.4750 336.8000 + 2.0 19 n=2 c 1.4750 336.8000 + 1.0 1 c= n= 1.2600 560.0000 + 2.0 19 c= n=1 1.2600 560.0000 + 2.0 19 c=1 n= 1.2600 560.0000 + 1.0 1 cr n= 1.2600 560.0000 + 2.0 19 cr n=1 1.2600 560.0000 + 2.0 19 cr n=2 1.2600 560.0000 + 1.0 1 c= c' 1.5000 322.8000 + 2.0 19 c=1 c' 1.5000 322.8000 + 2.0 19 c=2 c' 1.5000 322.8000 + 1.0 1 c= c 1.5000 322.8000 + 2.0 19 c=1 c 1.5000 322.8000 + 2.0 19 c=2 c 1.5000 322.8000 + 1.0 1 c= c= 1.3300 655.2000 + 2.0 19 c=1 c= 1.3300 655.2000 + 1.0 1 c= h 1.0900 361.6000 + 2.0 19 c=1 h 1.0900 361.6000 + 2.0 19 c=2 h 1.0900 361.6000 + 1.0 1 f c 1.3630 496.0000 + 1.0 1 f lp 1.3630 496.0000 + 1.0 1 cl c 1.7610 314.0000 + 1.0 1 cl lp 1.7610 314.0000 + 1.0 1 br c 1.9200 223.6000 + 1.0 1 br lp 1.9200 223.6000 + 1.0 1 f cp 1.3630 496.0000 + 1.0 1 cl cp 1.7610 314.0000 + 1.0 1 br cp 1.9200 223.6000 + 1.0 1 si c 1.8090 238.0000 + 1.0 1 si h 1.3820 222.4000 + 1.0 1 si o 1.6650 392.8000 + 1.3 4 h h 0.74611 398.7500 + 1.3 4 d d 0.74164 398.2400 + 1.3 4 f f 1.417 259.0700 + 1.3 4 cl cl 1.988 236.5500 + 1.3 4 br br 2.290 175.6400 + 1.3 4 i i 2.662 123.2100 + 1.3 4 o o 1.208 833.7200 + 1.3 4 nz nz 1.09758 1632.5100 + 1.3 5 nt nt 1.09758 1632.5100 + 1.3 7 c' s' 1.6110 510.2775 + 1.0 1 sz c 1.8090 238.0000 + 1.8 14 sz o 1.6150 392.8000 + 1.8 14 sz oz 1.6150 392.8000 + 1.8 14 sz oh 1.6350 392.8000 + 1.8 14 sz h 1.3820 222.4000 + 1.8 14 oz ho 0.9600 540.6336 + 2.1 26 al c 1.8090 392.8000 + 2.1 26 al h 1.3820 392.8000 + 2.1 26 al o 1.7750 392.8000 + 2.1 26 al oz 1.7750 392.8000 + 2.1 26 az c 1.8090 392.8000 + 2.1 26 az o 1.7750 392.8000 + 2.1 26 az oz 1.7750 392.8000 + 2.1 26 az oh 1.7750 392.8000 + 2.1 26 az h 1.3820 392.8000 + 2.1 28 sz f 1.6650 392.8000 + 2.1 28 sz sz 3.0900 392.8000 + 2.1 28 sz az 3.0900 392.8000 + 2.1 28 az az 3.0900 392.8000 + 2.1 28 sz al 3.0900 392.8000 + 2.1 28 si al 3.0900 392.8000 + + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.3 23 cp cp c' 120.0000 34.6799 + 2.3 23 cp c' o 120.0000 54.4949 + 2.3 23 cp c' o' 120.0000 54.4949 + 2.3 23 cp cp no 120.0000 34.6799 + 2.3 23 cp no o- 120.0000 54.4949 + 2.3 23 o- no o- 120.0000 113.5731 + 1.0 1 c o c' 109.5000 60.0000 + 1.0 1 h c h 106.4000 39.5000 + 1.0 1 h c c 110.0000 44.4000 + 1.0 1 c c c 110.5000 46.6000 + 1.0 1 c c' o' 120.0000 68.0000 + 1.0 1 h c c' 109.5000 45.0000 + 1.0 1 c c c' 110.5000 46.6000 + 1.0 1 c' n hn 115.0000 37.5000 + 1.0 1 c' n c 118.0000 111.0000 + 1.0 1 hn n c 122.0000 35.0000 + 1.0 1 n c c 109.5000 50.0000 + 1.0 1 n c h 109.5000 51.5000 + 1.0 1 n c c' 109.5000 50.0000 + 1.0 1 c c' n 114.1000 53.5000 + 1.0 1 o' c' n 120.0000 68.0000 + 1.0 1 c o ho 106.0000 58.5000 + 1.0 1 o c h 109.5000 57.0000 + 1.0 1 c c o 109.5000 70.0000 + 1.0 1 o c o 109.5000 70.0000 + 1.0 1 hn n hn 125.0000 33.0000 + 1.0 1 o' c' o 123.0000 145.0000 + 1.0 1 c c' o 110.0000 122.8000 + 1.0 1 c' o ho 112.0000 50.0000 + 1.0 1 h c' o 110.0000 55.0000 + 1.0 1 h c' o' 120.0000 55.0000 + 1.0 1 o- c' o- 123.0000 145.0000 + 1.0 1 c c' o- 120.0000 68.0000 + 1.0 1 h c' o- 120.0000 55.0000 + 1.0 1 c n c 120.0000 37.0000 + 1.0 1 h c' n 120.0000 45.0000 + 1.0 1 cp cp h 120.0000 37.0000 + 1.0 1 cp cp cp 120.0000 90.0000 + 1.0 1 h c cp 110.0000 44.4000 + 1.0 1 c cp cp 120.0000 44.2000 + 1.0 1 c c cp 110.5000 46.6000 + 1.0 1 cp o ho 109.0000 50.0000 + 1.0 1 o cp cp 120.0000 60.0000 + 1.0 1 c sh hs 96.0000 48.0000 + 1.0 1 h c sh 109.0000 45.0000 + 1.0 1 h c s 109.0000 45.0000 + 1.0 1 c c sh 109.0000 62.0000 + 1.0 1 c c s 109.0000 62.0000 + 1.0 1 c s c 99.0000 58.0000 + 1.0 1 c s s 109.5000 75.0000 + 1.0 1 h c n3 109.5000 57.3000 + 1.0 1 hn n3 hn 105.5000 36.0000 + 1.0 1 c n3 c 112.0000 86.3000 + 1.0 1 c n3 hn 110.0000 41.6000 + 1.0 1 c c n3 109.5000 50.0000 + 1.0 1 np cp np 134.0000 102.0000 + 1.0 1 cp cp np 120.0000 90.0000 + 1.0 1 h cp np 120.0000 50.0000 + 1.0 1 cp np cp 114.0000 75.1000 + 1.0 1 cp np hn 120.0000 27.5000 + 1.0 1 h cp c5 120.0000 37.0000 + 1.0 1 cp cp c5 120.0000 90.0000 + 1.0 1 cp c5 c5 120.0000 90.0000 + 1.0 1 c5 c5 h 120.0000 37.0000 + 1.0 1 c5 c5 c5 120.0000 90.0000 + 1.0 1 h c c5 110.0000 44.4000 + 1.0 1 c c5 c5 120.0000 44.2000 + 1.0 1 c c c5 110.5000 46.6000 + 1.0 1 np c5 np 134.0000 102.0000 + 1.0 1 c5 c5 np 120.0000 90.0000 + 1.0 1 cp c5 np 120.0000 90.0000 + 1.0 1 h c5 np 120.0000 40.0000 + 1.0 1 c5 np c5 114.0000 75.1000 + 1.0 1 c5 np hn 120.0000 27.5000 + 1.0 1 c c5 np 120.0000 50.0000 + 1.0 1 n c' n 120.0000 102.0000 + 1.0 1 cp o c 109.5000 50.0000 + 1.0 1 np cp n 120.0000 102.0000 + 1.0 1 cp cp n 120.0000 102.0000 + 1.0 1 hn n cp 115.0000 37.5000 + 1.0 1 n3 c c' 109.5000 50.0000 + 1.0 1 cp c cp 110.5000 46.6000 + 1.0 1 c o c 109.5000 60.0000 + 1.0 1 h* o* h* 104.5000 50.0000 + 2.3 25 hspc ospc hspc 109.4700 50.0000 + 2.3 25 htip otip htip 104.5200 50.0000 + 1.0 1 p o c 120.0000 72.0000 + 1.0 1 p o p 120.0000 72.0000 + 1.0 1 o p o 109.5000 110.0000 + 1.0 1 o' p o 109.5000 110.0000 + 1.0 1 o' p o' 109.5000 110.0000 + 1.0 1 o- p o- 109.5000 110.0000 + 1.0 1 o p o- 109.5000 110.0000 + 1.0 1 h p o- 109.5000 80.0000 + 1.0 1 c5 np c 128.8000 70.0000 + 1.0 1 np c o 109.5000 80.0000 + 1.0 1 np c h 109.5000 80.0000 + 1.0 1 np c c 109.5000 80.0000 + 1.0 1 c= c' n 114.1000 53.5000 + 2.0 19 c=1 c' n 114.1000 53.5000 + 2.0 19 c=2 c' n 114.1000 53.5000 + 1.0 1 c' c= c= 122.3000 36.2000 + 2.0 19 c' c=1 c= 122.3000 36.2000 + 2.0 19 c' c=2 c= 122.3000 36.2000 + 2.0 19 c' c= c=1 122.3000 36.2000 + 2.0 19 c' c=1 c=1 122.3000 36.2000 + 2.0 19 c' c=2 c=1 122.3000 36.2000 + 2.0 19 c' c= c=2 122.3000 36.2000 + 2.0 19 c' c=1 c=2 122.3000 36.2000 + 2.0 19 c' c=2 c=2 122.3000 36.2000 + 1.0 1 c c= c= 122.3000 36.2000 + 2.0 19 c c=1 c= 122.3000 36.2000 + 2.0 19 c c=2 c= 122.3000 36.2000 + 2.0 19 c c= c=1 122.3000 36.2000 + 2.0 19 c c=1 c=1 122.3000 36.2000 + 2.0 19 c c=2 c=1 122.3000 36.2000 + 2.0 19 c c= c=2 122.3000 36.2000 + 2.0 19 c c=1 c=2 122.3000 36.2000 + 2.0 19 c c=2 c=2 122.3000 36.2000 + 1.0 1 c c= h 120.0000 37.5000 + 2.0 19 c c=1 h 120.0000 37.5000 + 2.0 19 c c=2 h 120.0000 37.5000 + 1.0 1 c= c c= 110.5000 46.6000 + 2.0 19 c=1 c c= 110.5000 46.6000 + 2.0 19 c=2 c c= 110.5000 46.6000 + 2.0 19 c=1 c c=1 110.5000 46.6000 + 2.0 19 c=1 c c=2 110.5000 46.6000 + 2.0 19 c=2 c c=2 110.5000 46.6000 + 1.0 1 c' c c= 110.5000 46.6000 + 2.0 19 c' c c=1 110.5000 46.6000 + 2.0 19 c' c c=2 110.5000 46.6000 + 1.0 1 h c c= 110.0000 44.4000 + 2.0 19 h c c=1 110.0000 44.4000 + 2.0 19 h c c=2 110.0000 44.4000 + 1.0 1 c= c= h 121.2000 33.8000 + 2.0 19 c=1 c= h 121.2000 33.8000 + 2.0 19 c=2 c= h 121.2000 33.8000 + 2.0 19 c= c=1 h 121.2000 33.8000 + 2.0 19 c=1 c=1 h 121.2000 33.8000 + 2.0 19 c=2 c=1 h 121.2000 33.8000 + 2.0 19 c= c=2 h 121.2000 33.8000 + 2.0 19 c=1 c=2 h 121.2000 33.8000 + 2.0 19 c=2 c=2 h 121.2000 33.8000 + 1.0 1 c= c= np 120.0000 90.0000 + 2.0 19 c=1 c= np 120.0000 90.0000 + 2.0 19 c=2 c= np 120.0000 90.0000 + 2.0 19 c= c=1 np 120.0000 90.0000 + 2.0 19 c=1 c=1 np 120.0000 90.0000 + 2.0 19 c=2 c=1 np 120.0000 90.0000 + 2.0 19 c= c=2 np 120.0000 90.0000 + 2.0 19 c=1 c=2 np 120.0000 90.0000 + 2.0 19 c=2 c=2 np 120.0000 90.0000 + 1.0 1 c= np c= 114.0000 75.1000 + 2.0 19 c=1 np c= 114.0000 75.1000 + 2.0 19 c=2 np c= 114.0000 75.1000 + 2.0 19 c=1 np c=1 114.0000 75.1000 + 2.0 19 c=1 np c=2 114.0000 75.1000 + 2.0 19 c=2 np c=2 114.0000 75.1000 + 1.0 1 o' c' c= 120.0000 50.0000 + 2.0 19 o' c' c=1 120.0000 50.0000 + 2.0 19 o' c' c=2 120.0000 50.0000 + 1.0 1 c c= c' 120.0000 50.0000 + 2.0 19 c c=1 c' 120.0000 50.0000 + 2.0 19 c c=2 c' 120.0000 50.0000 + 1.0 1 h c= np 120.0000 40.0000 + 2.0 19 h c=1 np 120.0000 40.0000 + 2.0 19 h c=2 np 120.0000 40.0000 + 1.0 1 c np c= 120.0000 50.0000 + 2.0 19 c np c=1 120.0000 50.0000 + 2.0 19 c np c=2 120.0000 50.0000 + 1.0 1 cp np c5 114.0000 75.1000 + 1.0 1 c5 cp np 120.0000 90.0000 + 1.0 1 c5 cp n 120.0000 102.0000 + 1.0 1 f c c 107.8000 99.0000 + 1.0 1 f c h 107.1000 62.0000 + 1.0 1 cl c c 107.8000 85.0000 + 1.0 1 cl c h 107.1000 67.0000 + 1.0 1 br c c 107.8000 96.0000 + 1.0 1 br c h 107.1000 56.0000 + 1.0 1 f cp cp 120.0000 99.0000 + 1.0 1 cl cp cp 120.0000 85.0000 + 1.0 1 br cp cp 120.0000 96.0000 + 1.0 1 si c h 112.3000 34.6000 + 1.0 1 c si c 113.5000 44.4000 + 1.0 1 c si h 109.1000 32.7000 + 1.0 1 h si h 112.0000 31.8000 + 1.0 1 si c si 122.5000 42.2000 + 1.0 1 c si o 117.3000 44.1000 + 1.0 1 o si h 113.4000 33.3000 + 1.0 1 si o si 149.8000 31.1000 + 1.0 1 o si o 113.1000 42.3000 + 1.0 1 si o c 124.1000 56.4000 + 1.3 5 nt nt cp 180.0 50.0 + 1.3 5 nt nt c 180.0 50.0 + 1.3 6 cs c5 c5 112.7000 70.0000 + 1.3 6 cs c5 h 124.0000 30.0000 + 1.3 6 c5 cs h 124.0000 30.0000 + 1.3 6 cs sp cs 92.5670 126.5060 + 1.3 6 sp cs c5 111.0390 88.7595 + 1.3 6 sp cs h 119.9000 30.2723 + 1.3 7 s' c' h 121.6300 40.9360 + 1.3 7 h c' h 117.0200 26.3900 + 1.3 7 c c' c 120.0000 40.0000 + 1.3 7 s' c' c 120.0000 40.0000 + 1.3 8 c5 op c5 120.0000 75.0000 + 1.8 14 sz oz sz 149.8000 31.1000 + 1.8 14 oz sz oz 109.4700 100.3000 + 1.8 14 oz sz h 113.4000 33.3000 + 1.8 14 sz oz ho 113.4000 33.3000 + 1.8 14 az oz ho 113.4000 33.3000 + 1.8 14 h sz h 112.0000 31.8000 + 2.1 26 al oz al 149.8000 31.1000 + 2.1 26 oz al oz 109.4700 100.3000 + 2.1 26 oz al h 113.4000 33.3000 + 2.1 26 h al h 112.0000 31.8000 + 2.1 26 az oz az 149.8000 31.1000 + 2.1 26 oz az oz 109.4700 100.3000 + 2.1 26 oz az h 113.4000 33.3000 + 2.1 26 h az h 112.0000 31.8000 + 2.1 26 o al o 113.1000 42.3000 + 2.1 26 o al h 113.4000 33.3000 + 2.1 26 al oz sz 149.8000 31.1000 + 2.1 26 o az o 109.4700 42.3000 + 2.1 26 o az h 113.4000 33.3000 + 2.1 28 f sz oz 113.1000 42.3000 + 2.1 28 sz f sz 113.1000 42.3000 + 2.1 28 f sz sz 113.1000 42.3000 + 2.1 28 f sz f 113.1000 42.3000 + 2.1 28 sz sz sz 109.4700 5.0000 + 2.1 28 sz az sz 109.4700 5.0000 + 2.1 28 az sz sz 109.4700 5.0000 + 2.1 28 si si si 109.4700 5.0000 + 2.1 28 si al si 109.4700 5.0000 + 2.1 28 al si si 109.4700 5.0000 + + +#bond-bond cvff + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c o c' 0.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 0.0000 + 1.0 1 c c c 28.5000 + 1.0 1 c c' o' 25.0000 + 1.0 1 h c c' 2.0000 + 1.0 1 c c c' 28.5000 + 1.0 1 c' n hn 2.0000 + 1.0 1 c' n c 25.3000 + 1.0 1 hn n c 2.0000 + 1.0 1 n c c 25.0000 + 1.0 1 n c h 2.0000 + 1.0 1 n c c' 25.0000 + 1.0 1 c c' n 45.9000 + 1.0 1 o' c' n 10.0000 + 1.0 1 c o ho 0.0000 + 1.0 1 o c h 0.0000 + 1.0 1 c c o 25.0000 + 1.0 1 o c o 25.0000 + 1.0 1 hn n hn 10.0000 + 1.0 1 o' c' o 0.0000 + 1.0 1 c c' o 0.0000 + 1.0 1 c' o ho 0.0000 + 1.0 1 h c' o 0.0000 + 1.0 1 h c' o' 25.0000 + 1.0 1 o- c' o- 50.0000 + 1.0 1 c c' o- 50.0000 + 1.0 1 h c' o- 50.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 + 1.0 1 cp cp h -16.0000 + 1.0 1 cp cp cp 45.0000 + 1.0 1 h c cp 0.0000 + 1.0 1 c cp cp 0.0000 + 1.0 1 c c cp 28.5000 + 1.0 1 cp o ho 0.0000 + 1.0 1 o cp cp 50.0000 + 1.0 1 c sh hs 0.0000 + 1.0 1 h c sh 0.0000 + 1.0 1 h c s 0.0000 + 1.0 1 c c sh 2.0000 + 1.0 1 c c s 2.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 + 1.0 1 h c n3 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 + 1.0 1 c c n3 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 + 1.0 1 h cp np 0.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 + 1.0 1 h cp c5 -16.0000 + 1.0 1 cp cp c5 45.0000 + 1.0 1 cp c5 c5 0.0000 + 1.0 1 c5 c5 h -16.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 0.0000 + 1.0 1 c c5 c5 0.0000 + 1.0 1 c c c5 28.5000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 + 1.0 1 cp c5 np 0.0000 + 1.0 1 h c5 np 0.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 + 1.0 1 c c5 np 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 + 1.0 1 np cp n 0.0000 + 1.0 1 cp cp n 0.0000 + 1.0 1 hn n cp 2.0000 + 1.0 1 n3 c c' 25.0000 + 1.0 1 cp c cp 28.5000 + 1.0 1 c o c 0.0000 + 1.0 1 h* o* h* -14.5000 + 1.0 1 p o c 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 80.0000 + 1.0 1 o' p o 40.0000 + 1.0 1 o' p o' 40.0000 + 1.0 1 o- p o- 40.0000 + 1.0 1 o p o- 40.0000 + 1.0 1 h p o- 0.0000 + 1.0 1 c5 np c 0.0000 + 1.0 1 np c o 0.0000 + 1.0 1 np c h 0.0000 + 1.0 1 np c c 0.0000 + 1.0 1 c= c' n 45.9000 + 2.0 19 c=1 c' n 45.9000 + 2.0 19 c=2 c' n 45.9000 + 1.0 1 c' c= c= 28.5000 + 2.0 19 c' c=1 c= 28.5000 + 2.0 19 c' c=2 c= 28.5000 + 2.0 19 c' c= c=1 28.5000 + 2.0 19 c' c=1 c=1 28.5000 + 2.0 19 c' c=2 c=1 28.5000 + 2.0 19 c' c= c=2 28.5000 + 2.0 19 c' c=1 c=2 28.5000 + 2.0 19 c' c=2 c=2 28.5000 + 1.0 1 c c= c= 28.5000 + 2.0 19 c c=1 c= 28.5000 + 2.0 19 c c=2 c= 28.5000 + 2.0 19 c c= c=1 28.5000 + 2.0 19 c c=1 c=1 28.5000 + 2.0 19 c c=2 c=1 28.5000 + 2.0 19 c c= c=2 28.5000 + 2.0 19 c c=1 c=2 28.5000 + 2.0 19 c c=2 c=2 28.5000 + 1.0 1 c c= h 0.0000 + 2.0 19 c c=1 h 0.0000 + 2.0 19 c c=2 h 0.0000 + 1.0 1 c= c c= 28.5000 + 2.0 19 c=1 c c= 28.5000 + 2.0 19 c=2 c c= 28.5000 + 2.0 19 c=1 c c=1 28.5000 + 2.0 19 c=1 c c=2 28.5000 + 2.0 19 c=2 c c=2 28.5000 + 1.0 1 c' c c= 28.5000 + 2.0 19 c' c c=1 28.5000 + 2.0 19 c' c c=2 28.5000 + 1.0 1 h c c= 0.0000 + 2.0 19 h c c=1 0.0000 + 2.0 19 h c c=2 0.0000 + 1.0 1 c= c= h 0.0000 + 2.0 19 c=1 c= h 0.0000 + 2.0 19 c=2 c= h 0.0000 + 2.0 19 c= c=1 h 0.0000 + 2.0 19 c=1 c=1 h 0.0000 + 2.0 19 c=2 c=1 h 0.0000 + 2.0 19 c= c=2 h 0.0000 + 2.0 19 c=1 c=2 h 0.0000 + 2.0 19 c=2 c=2 h 0.0000 + 1.0 1 c= c= np 0.0000 + 2.0 19 c=1 c= np 0.0000 + 2.0 19 c=2 c= np 0.0000 + 2.0 19 c= c=1 np 0.0000 + 2.0 19 c=1 c=1 np 0.0000 + 2.0 19 c=2 c=1 np 0.0000 + 2.0 19 c= c=2 np 0.0000 + 2.0 19 c=1 c=2 np 0.0000 + 2.0 19 c=2 c=2 np 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 + 2.0 19 c=2 np c= 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 + 2.0 19 o' c' c=1 0.0000 + 2.0 19 o' c' c=2 0.0000 + 1.0 1 c c= c' 0.0000 + 2.0 19 c c=1 c' 0.0000 + 2.0 19 c c=2 c' 0.0000 + 1.0 1 h c= np 0.0000 + 2.0 19 h c=1 np 0.0000 + 2.0 19 h c=2 np 0.0000 + 1.0 1 c np c= 0.0000 + 2.0 19 c np c=1 0.0000 + 2.0 19 c np c=2 0.0000 + 1.0 1 cp np c5 0.0000 + 1.0 1 c5 cp np 0.0000 + 1.0 1 c5 cp n 0.0000 + 1.0 1 f c c 0.0000 + 1.0 1 f c h 0.0000 + 1.0 1 cl c c 0.0000 + 1.0 1 cl c h 0.0000 + 1.0 1 br c c 0.0000 + 1.0 1 br c h 0.0000 + 1.0 1 f cp cp 0.0000 + 1.0 1 cl cp cp 0.0000 + 1.0 1 br cp cp 0.0000 + 1.0 1 si c h 23.8000 + 1.0 1 c si c 12.2000 + 1.0 1 c si h 6.7000 + 1.0 1 h si h 17.4000 + 1.0 1 si c si 12.2000 + 1.0 1 c si o 42.0000 + 1.0 1 o si h 27.9000 + 1.0 1 si o si 71.3000 + 1.0 1 o si o 71.3000 + 1.0 1 si o c 77.1000 + 1.3 6 cs c5 c5 0.0000 + 1.3 6 cs c5 h -16.0000 + 1.3 6 c5 cs h -16.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 + 1.3 6 sp cs h 0.0000 + 1.8 14 h sz h 17.4000 + 1.8 14 sz oz sz 71.3000 + 1.8 14 oz sz oz 71.3000 + 1.8 14 oz sz h 27.9000 + +#bond-angle cvff + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c o c' 57.0000 57.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 12.6000 38.4000 + 1.0 1 c c c 60.2000 + 1.0 1 c c' o' 30.0000 2.0000 + 1.0 1 h c c' 2.0000 38.4000 + 1.0 1 c c c' 60.2000 60.2000 + 1.0 1 c' n hn 23.3000 2.0000 + 1.0 1 c' n c 30.0000 31.5000 + 1.0 1 hn n c 2.0000 23.3000 + 1.0 1 n c c 35.0000 35.0000 + 1.0 1 n c h 40.0000 2.0000 + 1.0 1 n c c' 35.0000 35.0000 + 1.0 1 c c' n 31.5000 2.0000 + 1.0 1 o' c' n 2.0000 2.0000 + 1.0 1 c o ho 57.0000 0.0000 + 1.0 1 o c h 64.4000 0.0000 + 1.0 1 c c o 0.0000 0.0000 + 1.0 1 o c o 0.0000 + 1.0 1 hn n hn 2.0000 + 1.0 1 o' c' o 0.0000 0.0000 + 1.0 1 c c' o 0.0000 0.0000 + 1.0 1 c' o ho 0.0000 0.0000 + 1.0 1 h c' o 0.0000 0.0000 + 1.0 1 h c' o' 2.0000 30.0000 + 1.0 1 o- c' o- 0.0000 + 1.0 1 c c' o- 0.0000 30.0000 + 1.0 1 h c' o- 0.0000 30.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 0.0000 + 1.0 1 cp cp h 50.0000 0.0000 + 1.0 1 cp cp cp -50.0000 + 1.0 1 h c cp 12.6000 38.4000 + 1.0 1 c cp cp -50.0000 -50.0000 + 1.0 1 c c cp 60.2000 60.2000 + 1.0 1 cp o ho 0.0000 0.0000 + 1.0 1 o cp cp 0.0000 0.0000 + 1.0 1 c sh hs 0.0000 0.0000 + 1.0 1 h c sh 0.0000 0.0000 + 1.0 1 h c s 0.0000 0.0000 + 1.0 1 c c sh 50.0000 50.0000 + 1.0 1 c c s 50.0000 50.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 0.0000 + 1.0 1 h c n3 0.0000 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 0.0000 + 1.0 1 c c n3 0.0000 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 0.0000 + 1.0 1 h cp np 0.0000 50.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 0.0000 + 1.0 1 h cp c5 0.0000 50.0000 + 1.0 1 cp cp c5 -50.0000 -50.0000 + 1.0 1 cp c5 c5 0.0000 0.0000 + 1.0 1 c5 c5 h 50.0000 0.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 12.6000 38.4000 + 1.0 1 c c5 c5 -50.0000 -50.0000 + 1.0 1 c c c5 60.2000 60.2000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 0.0000 + 1.0 1 cp c5 np 0.0000 0.0000 + 1.0 1 h c5 np 0.0000 50.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 0.0000 + 1.0 1 c c5 np 0.0000 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 0.0000 + 1.0 1 np cp n 0.0000 0.0000 + 1.0 1 cp cp n 0.0000 0.0000 + 1.0 1 hn n cp 2.0000 23.3000 + 1.0 1 n3 c c' 35.0000 35.0000 + 1.0 1 cp c cp 60.2000 + 1.0 1 c o c 57.0000 + 1.0 1 h* o* h* 31.3000 + 1.0 1 p o c 0.0000 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 0.0000 + 1.0 1 o' p o 0.0000 0.0000 + 1.0 1 o' p o' 0.0000 + 1.0 1 o- p o- 0.0000 + 1.0 1 o p o- 0.0000 0.0000 + 1.0 1 h p o- 0.0000 60.0000 + 1.0 1 c5 np c 0.0000 0.0000 + 1.0 1 np c o 0.0000 0.0000 + 1.0 1 np c h 0.0000 0.0000 + 1.0 1 np c c 0.0000 0.0000 + 1.0 1 c= c' n 31.5000 2.0000 + 2.0 19 c=1 c' n 31.5000 2.0000 + 2.0 19 c=2 c' n 31.5000 2.0000 + 1.0 1 c' c= c= 60.2000 60.2000 + 2.0 19 c' c=1 c= 60.2000 60.2000 + 2.0 19 c' c=2 c= 60.2000 60.2000 + 2.0 19 c' c= c=1 60.2000 60.2000 + 2.0 19 c' c=1 c=1 60.2000 60.2000 + 2.0 19 c' c=2 c=1 60.2000 60.2000 + 2.0 19 c' c= c=2 60.2000 60.2000 + 2.0 19 c' c=1 c=2 60.2000 60.2000 + 2.0 19 c' c=2 c=2 60.2000 60.2000 + 1.0 1 c c= c= 60.2000 60.2000 + 2.0 19 c c=1 c= 60.2000 60.2000 + 2.0 19 c c=2 c= 60.2000 60.2000 + 2.0 19 c c= c=1 60.2000 60.2000 + 2.0 19 c c=1 c=1 60.2000 60.2000 + 2.0 19 c c=2 c=1 60.2000 60.2000 + 2.0 19 c c= c=2 60.2000 60.2000 + 2.0 19 c c=1 c=2 60.2000 60.2000 + 2.0 19 c c=2 c=2 60.2000 60.2000 + 1.0 1 c c= h 0.0000 38.4000 + 2.0 19 c c=1 h 0.0000 38.4000 + 2.0 19 c c=2 h 0.0000 38.4000 + 1.0 1 c= c c= 60.2000 + 2.0 19 c=1 c c= 60.2000 60.2000 + 2.0 19 c=2 c c= 60.2000 60.2000 + 2.0 19 c=1 c c=1 60.2000 + 2.0 19 c=1 c c=2 60.2000 60.2000 + 2.0 19 c=2 c c=2 60.2000 + 1.0 1 c' c c= 60.2000 60.2000 + 2.0 19 c' c c=1 60.2000 60.2000 + 2.0 19 c' c c=2 60.2000 60.2000 + 1.0 1 h c c= 12.6000 38.4000 + 2.0 19 h c c=1 12.6000 38.4000 + 2.0 19 h c c=2 12.6000 38.4000 + 1.0 1 c= c= h 38.4000 0.0000 + 2.0 19 c=1 c= h 38.4000 0.0000 + 2.0 19 c=2 c= h 38.4000 0.0000 + 2.0 19 c= c=1 h 38.4000 0.0000 + 2.0 19 c=1 c=1 h 38.4000 0.0000 + 2.0 19 c=2 c=1 h 38.4000 0.0000 + 2.0 19 c= c=2 h 38.4000 0.0000 + 2.0 19 c=1 c=2 h 38.4000 0.0000 + 2.0 19 c=2 c=2 h 38.4000 0.0000 + 2.0 19 c= c= np 0.0000 0.0000 + 2.0 19 c=1 c= np 0.0000 0.0000 + 2.0 19 c=2 c= np 0.0000 0.0000 + 2.0 19 c= c=1 np 0.0000 0.0000 + 2.0 19 c=1 c=1 np 0.0000 0.0000 + 2.0 19 c=2 c=1 np 0.0000 0.0000 + 1.0 1 c= c=2 np 0.0000 0.0000 + 2.0 19 c=1 c=2 np 0.0000 0.0000 + 2.0 19 c=2 c=2 np 0.0000 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 0.0000 + 2.0 19 c=2 np c= 0.0000 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 0.0000 + 2.0 19 o' c' c=1 0.0000 0.0000 + 2.0 19 o' c' c=2 0.0000 0.0000 + 1.0 1 c c= c' 0.0000 0.0000 + 2.0 19 c c=1 c' 0.0000 0.0000 + 2.0 19 c c=2 c' 0.0000 0.0000 + 1.0 1 h c= np 0.0000 50.0000 + 2.0 19 h c=1 np 0.0000 50.0000 + 2.0 19 h c=2 np 0.0000 50.0000 + 1.0 1 c np c= 0.0000 0.0000 + 2.0 19 c np c=1 0.0000 0.0000 + 2.0 19 c np c=2 0.0000 0.0000 + 1.0 1 cp np c5 0.0000 0.0000 + 1.0 1 c5 cp np 0.0000 0.0000 + 1.0 1 c5 cp n 0.0000 0.0000 + 1.0 1 f c c 0.0000 0.0000 + 1.0 1 f c h 0.0000 0.0000 + 1.0 1 cl c c 0.0000 0.0000 + 1.0 1 cl c h 0.0000 0.0000 + 1.0 1 br c c 0.0000 0.0000 + 1.0 1 br c h 0.0000 0.0000 + 1.0 1 f cp cp 0.0000 0.0000 + 1.0 1 cl cp cp 0.0000 0.0000 + 1.0 1 br cp cp 0.0000 0.0000 + 1.0 1 si c h 24.5000 16.2000 + 1.0 1 c si c 1.3000 + 1.0 1 c si h 1.9000 -4.1000 + 1.0 1 h si h 4.2000 + 1.0 1 si c si 20.0000 + 1.0 1 c si o -19.0000 45.0000 + 1.0 1 o si h 0.0000 -6.4000 + 1.0 1 si o si 19.0000 + 1.0 1 o si o 11.0000 + 1.0 1 si o c 80.0000 62.0000 + 1.3 6 cs c5 c5 0.0000 0.0000 + 1.3 6 cs c5 h 50.0000 0.0000 + 1.3 6 c5 cs h 50.0000 0.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 0.0000 + 1.3 6 sp cs h 0.0000 0.0000 + 1.8 14 h sz h 4.2000 + 1.8 14 sz oz sz 19.0000 + 1.8 14 oz sz oz 11.0000 + 1.8 14 oz sz h 0.0000 -6.4000 + +#torsion_1 cvff + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.3 23 * cp no * 10.0000 2 180.0000 + 1.0 1 * cp c' * 10.0000 2 180.0000 + 1.0 1 * c c * 1.4225 3 0.0000 + 1.0 1 * c c' * 0.0000 0 0.0000 + 1.0 1 * c n * 0.0000 0 0.0000 + 1.0 1 * c o * 0.3900 3 0.0000 + 1.0 1 * c of * 0.3900 3 0.0000 + 1.0 1 * c' n2 * 6.0000 2 180.0000 + 1.0 1 * cr n2 * 13.6000 2 180.0000 + 1.0 1 * n cr * 13.6000 2 180.0000 + 1.0 1 * c' o * 4.5000 2 180.0000 + 1.0 1 * cp cp * 12.0000 2 180.0000 + 1.0 1 * cp c * 0.0000 2 0.0000 + 1.9 17 cp cp c cp 0.6750 4 0.0000 + 1.0 1 * ct ct * 0.0000 0 0.0000 + 1.0 1 * c ct * 0.0000 0 0.0000 + 1.0 1 * c' ct * 0.0000 0 0.0000 + 1.0 1 * o ct * 0.0000 0 0.0000 + 1.0 1 * n ct * 0.0000 0 0.0000 + 1.0 1 * s ct * 0.0000 0 0.0000 + 1.0 1 * cp ct * 0.0000 0 0.0000 + 1.0 1 * ct nt * 0.0000 0 0.0000 + 1.3 5 * c nt * 0.0000 0 0.0000 + 1.3 5 * c' nt * 0.0000 0 0.0000 + 1.3 5 * o nt * 0.0000 0 0.0000 + 1.3 5 * n nt * 0.0000 0 0.0000 + 1.3 5 * s nt * 0.0000 0 0.0000 + 1.3 5 * cp nt * 0.0000 0 0.0000 + 1.0 1 * cp o * 1.5000 2 180.0000 + 1.9 16 cp cp o c 1.8000 2 180.0000 + 1.0 1 * cp of * 3.5000 2 180.0000 + 1.0 1 * c sh * 0.4200 3 0.0000 + 1.0 1 * c s * 0.4200 3 0.0000 + 1.0 1 * s s * 5.5000 2 0.0000 + 1.0 1 * n3 c * 0.8000 3 0.0000 + 1.0 1 * n2 c * 0.0000 0 0.0000 + 1.0 1 * cp np * 4.0000 2 180.0000 + 1.0 1 * cp n2 * 10.0000 2 180.0000 + 1.0 1 * cp n * 10.0000 2 180.0000 + 1.0 1 * p o * 0.7500 3 0.0000 + 1.0 1 * c= np * 4.0000 2 180.0000 + 2.0 19 * c=1 np * 4.0000 2 180.0000 + 2.0 19 * c=2 np * 4.0000 2 180.0000 + 1.0 1 * c= c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c= * 16.3000 2 180.0000 + 2.0 19 * c=2 c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c=1 * 16.3000 2 180.0000 + 2.0 19 * c=1 c=2 * 16.3000 2 180.0000 + 2.0 19 * c=2 c=2 * 16.3000 2 180.0000 + 1.0 1 * c= c * 1.2660 3 0.0000 + 2.0 19 * c=1 c * 1.2660 3 0.0000 + 2.0 19 * c=2 c * 1.2660 3 0.0000 + 1.0 1 * np c * 0.0000 0 0.0000 + 1.0 1 * c' c= * 1.8000 2 180.0000 + 2.0 19 * c' c=1 * 1.8000 2 180.0000 + 2.0 19 * c' c=2 * 1.8000 2 180.0000 + 1.3 6 * cs cp * 6.0000 2 180.0000 + 1.3 6 cs sp cs cp 12.0000 2 180.0000 + 1.3 6 cs sp cs h 3.9316 2 180.0000 + 1.3 6 sp cs cp cp 6.4517 2 180.0000 + 1.3 6 sp cs cp h 2.0000 2 180.0000 + 1.0 1 c c' n c 3.2000 2 180.0000 + 1.0 1 c c' n hn 1.2000 2 180.0000 + 1.0 1 o' c' n c 3.8000 2 180.0000 + 1.0 1 o' c' n hn 1.8000 2 180.0000 + 1.0 1 h c' n c 3.2000 2 180.0000 + 1.0 1 h c si c 0.4000 3 0.0000 + 1.0 1 h c si h 0.2800 3 0.0000 + 1.0 1 c si c si -1.7000 3 0.0000 + 1.0 1 h si c si 1.0000 3 0.0000 + 1.0 1 h c si o -0.1000 3 0.0000 + 1.0 1 c si o si 0.4000 3 0.0000 + 1.0 1 h si o si 1.0000 3 0.0000 + 1.0 1 si o si o 0.3000 3 0.0000 + 1.0 1 o si o c 0.1000 3 0.0000 + 1.0 1 h si o c -0.1000 3 0.0000 + 1.0 1 si o c h 0.7000 3 0.0000 + 1.8 14 sz oz sz oz 0.3000 3 0.0000 + 1.8 14 h sz oz sz 1.0000 3 0.0000 + 2.1 28 * sz oz * 1.0000 3 0.0000 + 2.1 28 * sz f * 1.0000 3 0.0000 + 2.1 28 * sz sz * 1.0000 3 0.0000 + + +#angle-angle-torsion_1 cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 * c c * -10.5000 + 1.0 1 * c c' * 0.0000 + 1.0 1 * c n * 0.0000 + 1.0 1 * c o * 0.0000 + 1.0 1 * c of * 0.0000 + 1.0 1 * c' n2 * 0.0000 + 1.0 1 * cr n2 * 0.0000 + 1.0 1 * n cr * 0.0000 + 1.0 1 * c' o * 0.0000 + 1.0 1 * cp cp * -8.5000 + 1.0 1 * cp c * 0.0000 + 1.0 1 * ct ct * 0.0000 + 1.0 1 * c ct * 0.0000 + 1.0 1 * c' ct * 0.0000 + 1.0 1 * o ct * 0.0000 + 1.0 1 * n ct * 0.0000 + 1.0 1 * s ct * 0.0000 + 1.0 1 * cp ct * 0.0000 + 1.0 1 * ct nt * 0.0000 + 1.0 1 * cp o * 0.0000 + 1.0 1 * cp of * 0.0000 + 1.0 1 * c sh * -10.5000 + 1.0 1 * c s * -10.5000 + 1.0 1 * s s * 0.0000 + 1.0 1 * n3 c * -10.5000 + 1.0 1 * n2 c * 0.0000 + 1.0 1 * cp np * 0.0000 + 1.0 1 * cp n2 * 0.0000 + 1.0 1 * cp n * 0.0000 + 1.0 1 * cp c' * 0.0000 + 1.0 1 * p o * 0.0000 + 1.0 1 * c= np * 0.0000 + 2.0 19 * c=1 np * 0.0000 + 2.0 19 * c=2 np * 0.0000 + 1.0 1 * c= c= * 0.0000 + 2.0 19 * c=1 c= * 0.0000 + 2.0 19 * c=2 c= * 0.0000 + 2.0 19 * c=1 c=1 * 0.0000 + 2.0 19 * c=1 c=2 * 0.0000 + 2.0 19 * c=2 c=2 * 0.0000 + 1.0 1 * c= c * 0.0000 + 2.0 19 * c=1 c * 0.0000 + 2.0 19 * c=2 c * 0.0000 + 1.0 1 * np c * 0.0000 + 1.0 1 * c' c= * 0.0000 + 2.0 19 * c' c=1 * 0.0000 + 2.0 19 * c' c=2 * 0.0000 + 1.3 6 * cs cp * -8.5000 + 1.3 6 cs sp cs cp -8.5000 + 1.3 6 cs sp cs h -8.5000 + 1.3 6 sp cs cp cp -8.5000 + 1.3 6 sp cs cp h -8.5000 + 1.0 1 c c' n c -8.0000 + 1.0 1 c c' n hn -12.0000 + 1.0 1 o' c' n c -8.0000 + 1.0 1 o' c' n hn -12.0000 + 1.0 1 h c' n c -8.0000 + 1.0 1 h c si c 0.0000 + 1.0 1 h c si h 0.0000 + 1.0 1 c si c si 0.0000 + 1.0 1 h si c si 0.0000 + 1.0 1 h c si o 0.0000 + 1.0 1 c si o si 0.0000 + 1.0 1 h si o si 0.0000 + 1.0 1 si o si o 0.0000 + 1.0 1 o si o c 0.0000 + 1.0 1 h si o c 0.0000 + 1.0 1 si o c h 0.0000 + 1.8 14 sz oz sz oz 0.0000 + 1.8 14 h sz oz sz 0.0000 + +#out_of_plane cvff + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.3 23 c' cp cp cp 10.0000 2 180.0000 + 2.3 23 cp c' o' o' 10.0000 2 180.0000 + 2.3 23 cp no o' o' 10.0000 2 180.0000 + 2.3 23 cp cp cp no 10.0000 2 180.0000 + 1.0 1 c c' n o' 10.0000 2 180.0000 + 1.0 1 c' n c hn 0.0500 2 180.0000 + 1.0 1 c c' n2 o' 10.0000 2 180.0000 + 1.0 1 h c' n2 o' 10.0000 2 180.0000 + 1.0 1 hn n2 c' hn 0.0500 2 180.0000 + 1.0 1 c c' o' o' 11.6000 2 180.0000 + 1.0 1 h c' o' o' 11.6000 2 180.0000 + 1.0 1 c' n c c 0.0500 2 180.0000 + 1.0 1 h c' o' n 0.0500 2 180.0000 + 1.0 1 cp cp cp h 0.3700 2 180.0000 + 1.0 1 cp cp cp c 0.3700 2 180.0000 + 1.0 1 cp cp cp cp 0.3700 2 180.0000 + 1.0 1 cp cp cp o' 0.0000 2 180.0000 + 1.0 1 cp cp h np 0.3700 2 180.0000 + 1.0 1 h cp np np 0.3700 2 180.0000 + 1.0 1 cp cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp np np 0.3700 2 180.0000 + 1.0 1 cp n2 hn hn 0.0000 2 180.0000 + 1.0 1 n c' n2 n2 10.0000 2 180.0000 + 1.0 1 hn np cp cp 0.3700 2 180.0000 + 1.0 1 c cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp cp np 0.3700 2 180.0000 + 1.0 1 c= c' n2 o' 10.0000 2 180.0000 + 1.0 1 c c= c' c= 11.1000 2 180.0000 + 1.0 1 h c= np c= 11.1000 2 180.0000 + 1.0 1 h c= c c= 11.1000 2 180.0000 + 1.0 1 c np cp cp 0.3700 2 180.0000 + 1.0 1 cp cp np np 0.3700 2 180.0000 + 1.3 6 sp cs cp h 2.9998 2 180.0000 + 1.3 6 cp cp cs h 0.3700 2 180.0000 + 1.3 7 h c' s' h 7.5300 2 180.0000 + 1.3 7 c c' c s' 7.5300 2 180.0000 + +#out_of_plane-out_of_plane cvff + +> E = Koo * Chi * Chi' + +!Ver Ref I J K L Koo +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c' n o' 0.0100 + 1.0 1 c' n c hn 0.0100 + 1.0 1 c c' n2 o' 0.0100 + 1.0 1 h c' n2 o' 0.0100 + 1.0 1 hn n2 c' hn 0.0100 + 1.0 1 c c' o' o' 0.0000 + 1.0 1 h c' o' o' 0.0000 + 1.0 1 c' n c c 0.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp cp c 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp o' 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 n2 cp np np 0.0000 + 1.0 1 cp n2 hn hn 0.0000 + 1.0 1 n c' n2 n2 0.0100 + 1.0 1 hn np cp cp 0.0000 + 1.0 1 c cp cp np 0.0000 + 1.0 1 n2 cp cp np 0.0000 + 1.0 1 c= c' n2 o' 0.0100 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 c np cp cp 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.3 6 sp cs cp h 0.0000 + 1.3 6 cp cp cs h 0.0000 + +#angle-angle cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c c c -7.9000 + 1.0 1 h c h h 0.0000 + 1.0 1 h c h c 0.0000 + 1.0 1 h c c h -7.9000 + 1.0 1 h c c c -7.9000 + 1.0 1 c c h c 0.0000 + 1.0 1 h c h c' 0.0000 + 1.0 1 h c c' h -7.5000 + 1.0 1 c' n hn c 0.0000 + 1.0 1 c' n c hn -7.5000 + 1.0 1 c n c' hn 0.0000 + 1.0 1 c c n h -7.9000 + 1.0 1 c c h n -7.9000 + 1.0 1 h c c n -7.9000 + 1.0 1 c c c' h -7.9000 + 1.0 1 c c h c' 0.0000 + 1.0 1 c' c c h -7.9000 + 1.0 1 n c h c' -7.9000 + 1.0 1 n c c' h -7.9000 + 1.0 1 c' c n h -7.9000 + 1.0 1 n c c c' -7.9000 + 1.0 1 n c c' c -7.9000 + 1.0 1 c c n c' -7.9000 + 1.0 1 c c' o' n 0.0000 + 1.0 1 c c' n o' -7.5000 + 1.0 1 n c' c o' 0.0000 + 1.0 1 h c n h -7.5000 + 1.0 1 h c h n 0.0000 + 1.0 1 h c o h 0.0000 + 1.0 1 h c h o 0.0000 + 1.0 1 h c c o 0.0000 + 1.0 1 h c o c 0.0000 + 1.0 1 c c h o 0.0000 + 1.0 1 c c c o 0.0000 + 1.0 1 c c o c 0.0000 + 1.0 1 hn n c' hn 0.0000 + 1.0 1 hn n hn c' 0.0000 + 1.0 1 c c' o' o 0.0000 + 1.0 1 c c' o o' 0.0000 + 1.0 1 o c' c o' 0.0000 + 1.0 1 o' c' h o 0.0000 + 1.0 1 h c' o' o 0.0000 + 1.0 1 h c' o o' 0.0000 + 1.0 1 h c' o- o- 0.0000 + 1.0 1 o- c' h o- 0.0000 + 1.0 1 c c' o- o- 0.0000 + 1.0 1 o- c' c o- 0.0000 + 1.0 1 c' n c c 10.0000 + 1.0 1 c n c' c 10.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 o' c' n h 0.0000 + 1.0 1 o' c' h n 0.0000 + 1.0 1 cp cp h cp 14.0000 + 1.0 1 cp cp cp h 10.0000 + 1.0 1 cp c h h 0.0000 + 1.0 1 h c cp h -7.9000 + 1.0 1 cp cp c cp 0.0000 + 1.0 1 c cp cp cp 0.0000 + 1.0 1 cp c c h -7.9000 + 1.0 1 h c cp c -7.9000 + 1.0 1 cp c h c 0.0000 + 1.0 1 cp cp cp o 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 h c s h -10.0000 + 1.0 1 h c sh h -10.0000 + 1.0 1 s c h h 0.0000 + 1.0 1 sh c h h 0.0000 + 1.0 1 h c s c 0.0000 + 1.0 1 h c sh c 0.0000 + 1.0 1 c c h s 0.0000 + 1.0 1 c c h sh 0.0000 + 1.0 1 h c c s 0.0000 + 1.0 1 h c c sh 0.0000 + 1.0 1 c c h n3 0.0000 + 1.0 1 hn n3 hn hn 0.0000 + 1.0 1 c c n3 h 0.0000 + 1.0 1 h c c n3 0.0000 + 1.0 1 h c h n3 0.0000 + 1.0 1 h c n3 h 0.0000 + 1.0 1 c n3 c hn 0.0000 + 1.0 1 c n3 hn c 0.0000 + 1.0 1 c n hn hn 0.0000 + 1.0 1 hn n c hn 0.0000 + 1.0 1 c n3 hn hn 0.0000 + 1.0 1 hn n3 c hn 0.0000 + 1.0 1 c n3 c c 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 h cp np cp 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 np cp np h 0.0000 + 1.0 1 cp np hn cp 0.0000 + 1.0 1 cp np cp hn 0.0000 + 1.0 1 cp cp h c5 0.0000 + 1.0 1 h cp cp c5 0.0000 + 1.0 1 h cp c5 cp 0.0000 + 1.0 1 c5 c5 c5 cp 0.0000 + 1.0 1 c5 c5 cp c5 0.0000 + 1.0 1 np c5 cp c5 0.0000 + 1.0 1 cp c5 np c5 0.0000 + 1.0 1 cp c5 c5 np 0.0000 + 1.0 1 hn np c5 c5 0.0000 + 1.0 1 c5 np hn c5 0.0000 + 1.0 1 h c5 np c5 0.0000 + 1.0 1 np c5 h c5 0.0000 + 1.0 1 h c5 c5 np 0.0000 + 1.0 1 h c5 c5 c5 0.0000 + 1.0 1 c5 c5 h c5 0.0000 + 1.0 1 h c c c5 0.0000 + 1.0 1 h c c5 c 0.0000 + 1.0 1 c c h c5 0.0000 + 1.0 1 h c c5 h 0.0000 + 1.0 1 h c h c5 0.0000 + 1.0 1 c5 c5 c c5 0.0000 + 1.0 1 c c5 c5 c5 0.0000 + 1.0 1 np c5 c c5 0.0000 + 1.0 1 c c5 np c5 0.0000 + 1.0 1 c c5 c5 np 0.0000 + 1.0 1 h c5 np np 0.0000 + 1.0 1 np c5 h np 0.0000 + 1.0 1 n c' n n 0.0000 + 1.0 1 np cp np n 0.0000 + 1.0 1 np cp n np -8.0000 + 1.0 1 cp n hn hn 0.0000 + 1.0 1 hn n cp hn -8.0000 + 1.0 1 c c n3 c' -7.9000 + 1.0 1 c c c' n3 -7.9000 + 1.0 1 c' c c n3 -7.9000 + 1.0 1 h c n3 c' -7.9000 + 1.0 1 h c c' n3 -7.9000 + 1.0 1 c' c h n3 -7.9000 + 1.0 1 n cp np cp 0.0000 + 1.0 1 n cp cp np 0.0000 + 1.0 1 cp cp n np 0.0000 + 1.0 1 h c cp cp 0.0000 + 1.0 1 cp c h cp 0.0000 + 1.0 1 o' c' n c= 0.0000 + 1.0 1 o' c' c= n 0.0000 + 1.0 1 n c' o' c= 0.0000 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 c' c= c c= 0.0000 + 1.0 1 c c= c= c' 0.0000 + 1.0 1 h c c= c= 0.0000 + 1.0 1 h c c= h 0.0000 + 1.0 1 c= c h c= 0.0000 + 1.0 1 h c h c= 0.0000 + 1.0 1 h c= c= np 0.0000 + 1.0 1 np c= h c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 h c= c= c 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c np c= c= 0.0000 + 1.0 1 c= np c c= 0.0000 + 1.0 1 h c n c= 0.0000 + 1.0 1 c= c h n 0.0000 + 1.0 1 c' c n c= 0.0000 + 1.0 1 h c c= n 0.0000 + 1.0 1 c' c c= n 0.0000 + 1.0 1 c= c c' n 0.0000 + 1.0 1 c' c h c= 0.0000 + 1.0 1 h c c= c' 0.0000 + 1.0 1 h c c' c= 0.0000 + 1.0 1 c c np o 0.0000 + 1.0 1 h c np c 0.0000 + 1.0 1 o c c np 0.0000 + 1.0 1 h c c np 0.0000 + 1.0 1 h c np o 0.0000 + 1.0 1 c c o np 0.0000 + 1.0 1 h c o np 0.0000 + 1.0 1 c c h np 0.0000 + 1.0 1 o c h np 0.0000 + 1.0 1 c5 np c c5 0.0000 + 1.0 1 c np c5 c5 0.0000 + 1.0 1 np c5 c5 c5 0.0000 + 1.0 1 np c5 np c5 0.0000 + 1.0 1 n cp np c5 0.0000 + 1.0 1 np cp n c5 0.0000 + 1.0 1 n cp c5 np 0.0000 + 1.0 1 np c5 c5 np 0.0000 + 1.0 1 o- p o o- 0.0000 + 1.0 1 o p o- o- 0.0000 + 1.0 1 o- p o- o- 0.0000 + 1.0 1 h p o- o- 30.0000 + 1.0 1 o- p h o- 30.0000 + 1.0 1 o' p o o 0.0000 + 1.0 1 o' p o o' 0.0000 + 1.0 1 o p o' o 0.0000 + 1.0 1 o' p o' o 0.0000 + + + +#morse_bond cvff_auto + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 + 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900 + 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000 + 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150 + 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900 + 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000 + 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000 + 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000 + 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000 + 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361 + 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ s3e 1.7300 57.0000 2.0000 + 2.0 18 cp_ s4e 1.7300 57.0000 2.0000 + 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000 + 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000 + 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000 + 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000 + 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000 + 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000 + 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000 + 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000 + 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000 + 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000 + 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000 + 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000 + 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000 + 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000 + 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000 + 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 c_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000 + 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000 + 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000 + 2.0 18 c'_ n_ 1.3600 97.0000 2.0000 + 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000 + 2.0 18 c'_ np_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ o_ 1.3400 100.0000 2.0000 + 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600 + 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600 + 2.0 18 c'_ op_ 1.3500 73.5252 2.0000 + 2.0 18 c'_ s_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361 + 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361 + 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000 + 2.0 18 c'_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c'_ p_ 1.7200 60.3455 2.0000 + 2.0 18 c'_ f_ 1.3900 54.4273 2.0000 + 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000 + 2.0 18 c'_ br_ 1.8750 57.0702 2.0000 + 2.0 18 c'_ si_ 1.8300 59.8388 2.0000 + 2.0 18 c'_ i_ 2.0610 52.1506 2.0000 + 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000 + 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000 + 2.0 18 cp_ na_ 1.4120 64.4438 2.0000 + 2.0 18 cp_ n_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000 + 2.0 18 cp_ np_ 1.3500 110.0000 2.0000 + 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000 + 2.0 18 cp_ o_ 1.3700 96.0000 2.0000 + 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000 + 2.0 18 cp_ op_ 1.3700 105.0000 2.0000 + 2.0 18 cp_ s_ 1.7300 57.0000 2.0000 + 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000 + 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000 + 2.0 18 cp_ h_ 1.0800 116.0000 1.7700 + 2.0 18 cp_ p_ 1.7000 58.7607 2.0000 + 2.0 18 cp_ f_ 1.3630 124.0000 2.0000 + 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 cp_ br_ 1.9200 55.9000 2.0000 + 2.0 18 cp_ i_ 2.0410 54.3628 2.0000 + 2.0 18 cp_ si_ 1.8100 56.2919 2.0000 + 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000 + 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000 + 2.0 18 ci_ h_ 1.0800 116.0000 1.7700 + 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000 + 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000 + 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000 + 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000 + 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000 + 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_ na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000 + 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000 + 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000 + 2.0 18 c=_ np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_ o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_ op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_ h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_ p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_ s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_ f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_ br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_ i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_ si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000 + 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000 + 2.0 18 cr_ n_ 1.3200 97.0000 2.0000 + 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000 + 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000 + 2.0 18 ct_ na_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n_ 1.3550 72.3612 2.0000 + 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000 + 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000 + 2.0 18 ct_ o_ 1.3130 91.9541 2.0000 + 2.0 18 ct_ s_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ op_ 1.3000 86.6170 2.0000 + 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000 + 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000 + 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000 + 2.0 18 ct_ p_ 1.6700 68.3667 2.0000 + 2.0 18 ct_ h_ 1.0530 101.1528 1.7700 + 2.0 18 ct_ f_ 1.3400 69.5983 2.0000 + 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000 + 2.0 18 ct_ br_ 1.8250 67.2132 2.0000 + 2.0 18 ct_ i_ 2.0110 62.2317 2.0000 + 2.0 18 ct_ si_ 1.7800 66.8241 2.0000 + 2.0 18 na_ na_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n_ 1.3670 55.4242 2.0000 + 2.0 18 na_ np_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 na_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 na_ o_ 1.3250 75.3375 2.0000 + 2.0 18 na_ s_ 1.7320 51.7351 2.0000 + 2.0 18 na_ op_ 1.3120 68.5440 2.0000 + 2.0 18 na_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 na_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 na_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 na_ p_ 1.6820 52.6350 2.0000 + 2.0 18 na_ h_ 1.0260 88.0000 2.2800 + 2.0 18 na_ f_ 1.3520 50.2463 2.0000 + 2.0 18 na_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 na_ br_ 1.8370 50.9585 2.0000 + 2.0 18 na_ i_ 2.0230 46.0026 2.0000 + 2.0 18 na_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ n_ 1.3400 55.0000 2.0000 + 2.0 18 n_ np_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_1 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_2 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_3 1.3400 68.2000 2.0000 + 2.0 18 n_ n+_ 1.3670 52.6590 2.0000 + 2.0 18 n_ o_ 1.2980 75.3158 2.0000 + 2.0 18 n_ s_ 1.7050 52.6552 2.0000 + 2.0 18 n_ op_ 1.2850 66.7770 2.0000 + 2.0 18 n_ o'_ 1.2850 59.8770 2.0000 + 2.0 18 n_ sp_ 1.6750 48.3711 2.0000 + 2.0 18 n_ s'_ 1.6750 52.0711 2.0000 + 2.0 18 n_ p_ 1.6550 54.9881 2.0000 + 2.0 18 n_ h_ 1.0260 93.0000 2.2800 + 2.0 18 n_ f_ 1.3250 47.3464 2.0000 + 2.0 18 n_ cl_ 1.6620 56.8901 2.0000 + 2.0 18 n_ br_ 1.8100 51.5995 2.0000 + 2.0 18 n_ i_ 1.9960 46.6743 2.0000 + 2.0 18 n_ si_ 1.7650 54.2016 2.0000 + 2.0 18 np_ np_ 1.3400 102.0000 2.0000 + 2.0 18 np_ n=_ 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_1 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_2 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_3 1.3400 81.4000 2.0000 + 2.0 18 np_ n+_ 1.3670 65.8590 2.0000 + 2.0 18 np_ o_ 1.2980 88.5158 2.0000 + 2.0 18 np_ o'_ 1.2850 73.0770 2.0000 + 2.0 18 np_ o-_ 1.2850 79.9770 2.0000 + 2.0 18 np_ op_ 1.2850 79.9770 2.0000 + 2.0 18 np_ s_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s'_ 1.6750 65.2711 2.0000 + 2.0 18 np_ sp_ 1.6750 61.5711 2.0000 + 2.0 18 np_ p_ 1.6550 68.1881 2.0000 + 2.0 18 np_ h_ 1.0260 93.0000 2.2800 + 2.0 18 np_ f_ 1.3250 60.5464 2.0000 + 2.0 18 np_ cl_ 1.6620 70.0901 2.0000 + 2.0 18 np_ br_ 1.8100 64.7995 2.0000 + 2.0 18 np_ i_ 1.9960 59.8743 2.0000 + 2.0 18 np_ si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000 + 2.0 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1.8100 64.7995 2.0000 + 2.0 18 n=_1 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_1 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_2 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_2 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_2 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_2 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_2 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_2 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_3 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_3 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_3 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_3 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_3 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_3 si_ 1.7650 67.4016 2.0000 + 2.0 18 n+_ n+_ 1.3940 48.3901 2.0000 + 2.0 18 n+_ o_ 1.3250 72.7505 2.0000 + 2.0 18 n+_ s_ 1.7320 50.0292 2.0000 + 2.0 18 n+_ op_ 1.3120 65.4265 2.0000 + 2.0 18 n+_ o'_ 1.3120 58.5265 2.0000 + 2.0 18 n+_ sp_ 1.7020 45.8238 2.0000 + 2.0 18 n+_ s'_ 1.7020 49.5238 2.0000 + 2.0 18 n+_ p_ 1.6820 52.2884 2.0000 + 2.0 18 n+_ h_ 1.0650 88.7167 2.2800 + 2.0 18 n+_ f_ 1.3520 44.5093 2.0000 + 2.0 18 n+_ cl_ 1.6890 54.4312 2.0000 + 2.0 18 n+_ br_ 1.8370 49.1485 2.0000 + 2.0 18 n+_ i_ 2.0230 44.3191 2.0000 + 2.0 18 n+_ si_ 1.7920 51.7353 2.0000 + 2.0 18 nz_ nz_ 1.09758 226.8 2.6829 + 2.0 18 nt_ nt_ 1.09758 226.8000 2.6829 + 2.0 18 o_ o_ 1.20800 118.86 2.6484 + 2.0 18 o_ s_ 1.6930 72.0212 2.0000 + 2.0 18 o_ op_ 1.2430 87.6930 2.0000 + 2.0 18 o_ o'_ 1.2430 80.7930 2.0000 + 2.0 18 o_ sp_ 1.6330 67.9896 2.0000 + 2.0 18 o_ s'_ 1.6330 71.6896 2.0000 + 2.0 18 o_ p_ 1.6100 61.3000 2.0000 + 2.0 18 o_ si_ 1.6650 98.2000 2.0000 + 2.0 18 o_ h_ 0.9600 95.0000 2.2800 + 2.0 18 o_ f_ 1.4180 56.0000 2.0000 + 2.0 18 o_ cl_ 1.6500 76.7658 2.0000 + 2.0 18 o_ br_ 1.7980 71.1997 2.0000 + 2.0 18 o_ i_ 1.9840 66.2467 2.0000 + 2.0 18 o'_ o'_ 1.1100 121.2000 2.0000 + 2.0 18 o'_ op_ 1.2300 68.1000 2.0000 + 2.0 18 o'_ s_ 1.5900 90.1047 2.0000 + 2.0 18 o'_ sp_ 1.5600 85.3184 2.0000 + 2.0 18 o'_ s'_ 1.5400 105.3797 2.0000 + 2.0 18 o'_ p_ 1.4800 131.0000 2.0000 + 2.0 18 o'_ h_ 0.9830 114.6152 2.0000 + 2.0 18 o'_ f_ 1.2700 51.0126 2.0000 + 2.0 18 o'_ cl_ 1.6070 62.9485 2.0000 + 2.0 18 o'_ br_ 1.7550 58.3239 2.0000 + 2.0 18 o'_ i_ 1.9410 53.3079 2.0000 + 2.0 18 o'_ si_ 1.6500 113.6866 2.0000 + 2.0 18 op_ op_ 1.2300 75.0000 2.0000 + 2.0 18 op_ s_ 1.6800 66.6937 2.0000 + 2.0 18 op_ sp_ 1.6500 61.9610 2.0000 + 2.0 18 op_ s'_ 1.6200 65.7436 2.0000 + 2.0 18 op_ p_ 1.6300 71.5226 2.0000 + 2.0 18 op_ h_ 0.9830 121.5152 2.0000 + 2.0 18 op_ f_ 1.2700 57.9126 2.0000 + 2.0 18 op_ cl_ 1.6070 69.8485 2.0000 + 2.0 18 op_ br_ 1.7550 65.2239 2.0000 + 2.0 18 op_ i_ 1.9410 60.2079 2.0000 + 2.0 18 op_ si 1.5870 73.0600 2.0000 + 2.0 18 o-_ p_ 1.4800 107.0000 2.0000 + 2.0 18 s_ s_ 2.0547 45.0000 2.0000 + 2.0 18 s_ sp_ 2.0400 43.7815 2.0000 + 2.0 18 s_ s'_ 2.0400 47.4815 2.0000 + 2.0 18 s_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s'_ s'_ 1.9700 80.0000 2.0000 + 2.0 18 s'_ p_ 1.9700 63.8131 2.0000 + 2.0 18 s'_ h_ 1.3730 79.2035 2.0000 + 2.0 18 s'_ f_ 1.6600 48.8255 2.0000 + 2.0 18 s'_ cl_ 1.9970 52.7842 2.0000 + 2.0 18 s'_ br_ 2.1450 46.9004 2.0000 + 2.0 18 s'_ i_ 2.3310 41.9068 2.0000 + 2.0 18 s'_ si_ 2.0800 61.8936 2.0000 + 2.0 18 s-_ p_ 1.9800 52.7450 2.0000 + 2.0 18 sp_ sp_ 2.0100 40.0000 2.0000 + 2.0 18 sp_ s'_ 1.9900 60.0000 2.0000 + 2.0 18 sp_ p_ 1.9900 43.7949 2.0000 + 2.0 18 sp_ h_ 1.3730 75.5035 1.7700 + 2.0 18 sp_ f_ 1.6600 45.1255 2.0000 + 2.0 18 sp_ cl_ 1.9970 49.0842 2.0000 + 2.0 18 sp_ br_ 2.1450 43.2004 2.0000 + 2.0 18 sp_ i_ 2.3310 38.2068 2.0000 + 2.0 18 sp_ si_ 2.1000 41.8565 2.0000 + 2.0 18 p_ p_ 1.9700 44.0000 2.0000 + 2.0 18 p_ h_ 1.4300 56.0000 2.0000 + 2.0 18 p_ f_ 1.5400 57.5916 2.0000 + 2.0 18 p_ cl_ 2.0430 52.2057 2.0000 + 2.0 18 p_ br_ 2.1800 45.7868 2.0000 + 2.0 18 p_ i_ 2.3110 40.6770 2.0000 + 2.0 18 p_ si_ 1.9170 42.0518 2.0000 + 2.0 18 h_ h_ 0.74611 104.207 1.9561 + 2.0 18 h_ f_ 1.0230 130.1826 2.0000 + 2.0 18 h_ cl_ 1.3600 86.4756 2.0000 + 2.0 18 h_ br_ 1.5080 78.5432 2.0000 + 2.0 18 h_ i_ 1.6940 73.0108 2.0000 + 2.0 18 h_ si_ 1.4630 72.0792 2.0000 + 2.0 18 d_ d_ 0.74164 106.010 1.9382 + 2.0 18 f_ f_ 1.4170 37.5 2.6284 + 2.0 18 f_ cl_ 1.6470 51.7795 2.0000 + 2.0 18 f_ br_ 1.7950 48.3750 2.0000 + 2.0 18 f_ i_ 1.9810 43.5416 2.0000 + 2.0 18 f_ si_ 1.5870 74.3350 2.0000 + 2.0 18 cl_ cl_ 1.988 58.066 2.0183 + 2.0 18 cl_ br_ 2.1320 52.2969 2.0000 + 2.0 18 cl_ i_ 2.3180 47.3349 2.0000 + 2.0 18 cl_ si_ 2.0870 51.9937 2.0000 + 2.0 18 br_ br_ 2.290 46.336 1.9469 + 2.0 18 br_ i_ 2.4660 41.4039 2.0000 + 2.0 18 br_ si_ 2.2350 45.0580 2.0000 + 2.0 18 i_ i_ 2.662 36.46 1.8383 + 2.0 18 i_ si_ 2.4210 39.7416 2.0000 + 2.0 18 si_ si_ 3.0900 36.0000 2.0000 + +#quadratic_bond cvff_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 18 c3m_ c3m_ 1.5100 322.7158 + 2.0 18 c3m_ c4m_ 1.5260 322.7158 + 2.0 18 c3m_ c_ 1.5260 322.7158 + 2.0 18 c3m_ c'_ 1.5200 283.0924 + 2.0 18 c3m_ cp_ 1.5100 283.0924 + 2.0 18 c3m_ c=_ 1.5000 322.8000 + 2.0 18 c3m_ c=_1 1.5000 322.8000 + 2.0 18 c3m_ c=_2 1.5000 322.8000 + 2.0 18 c3m_ c=_3 1.5000 322.8000 + 2.0 18 c3m_ ct_ 1.4000 340.0000 + 2.0 18 c3m_ na_ 1.4700 356.5988 + 2.0 18 c3m_ n3m_ 1.4850 356.5988 + 2.0 18 c3m_ n4m_ 1.4700 356.5988 + 2.0 18 c3m_ n_ 1.4600 377.5752 + 2.0 18 c3m_ np_ 1.4750 336.8000 + 2.0 18 c3m_ n=_ 1.4750 336.8000 + 2.0 18 c3m_ n=_1 1.4750 336.8000 + 2.0 18 c3m_ n=_2 1.4750 336.8000 + 2.0 18 c3m_ n=_3 1.4750 336.8000 + 2.0 18 c3m_ n+_ 1.4620 270.8836 + 2.0 18 c3m_ o_ 1.4250 273.2000 + 2.0 18 c3m_ o'_ 1.3800 318.9484 + 2.0 18 c3m_ o3e_ 1.4340 273.2000 + 2.0 18 c3m_ o4e_ 1.4250 273.2000 + 2.0 18 c3m_ op_ 1.3800 346.5484 + 2.0 18 c3m_ s_ 1.8000 228.0000 + 2.0 18 c3m_ sp_ 1.7700 242.5324 + 2.0 18 c3m_ s'_ 1.7700 257.3324 + 2.0 18 c3m_ s3e_ 1.8000 228.0000 + 2.0 18 c3m_ s4e_ 1.8000 228.0000 + 2.0 18 c3m_ h_ 1.1050 340.6175 + 2.0 18 c3m_ p_ 1.7500 249.1344 + 2.0 18 c3m_ f_ 1.3630 496.0000 + 2.0 18 c3m_ cl_ 1.7610 314.0000 + 2.0 18 c3m_ br_ 1.9200 223.6000 + 2.0 18 c3m_ si_ 1.8090 238.0000 + 2.0 18 c3m_ i_ 2.1200 200.0000 + 2.0 18 c4m_ c4m_ 1.5520 322.7158 + 2.0 18 c4m_ c_ 1.5260 322.7158 + 2.0 18 c4m_ c'_ 1.5200 283.0924 + 2.0 18 c4m_ cp_ 1.5100 283.0924 + 2.0 18 c4m_ c=_ 1.5000 322.8000 + 2.0 18 c4m_ c=_1 1.5000 322.8000 + 2.0 18 c4m_ c=_2 1.5000 322.8000 + 2.0 18 c4m_ c=_3 1.5000 322.8000 + 2.0 18 c4m_ ct_ 1.4000 340.0000 + 2.0 18 c4m_ na_ 1.4700 356.5988 + 2.0 18 c4m_ n3m_ 1.4700 356.5988 + 2.0 18 c4m_ n4m_ 1.4670 356.5988 + 2.0 18 c4m_ n_ 1.4600 377.5752 + 2.0 18 c4m_ np_ 1.4750 336.8000 + 2.0 18 c4m_ n=_ 1.4750 336.8000 + 2.0 18 c4m_ n=_1 1.4750 336.8000 + 2.0 18 c4m_ n=_2 1.4750 336.8000 + 2.0 18 c4m_ n=_3 1.4750 336.8000 + 2.0 18 c4m_ n+_ 1.4620 270.8836 + 2.0 18 c4m_ o_ 1.4250 273.2000 + 2.0 18 c4m_ o'_ 1.3800 318.9484 + 2.0 18 c4m_ o3e_ 1.4250 273.2000 + 2.0 18 c4m_ o4e_ 1.4462 273.2000 + 2.0 18 c4m_ op_ 1.3800 346.5484 + 2.0 18 c4m_ s_ 1.8000 228.0000 + 2.0 18 c4m_ sp_ 1.7700 242.5324 + 2.0 18 c4m_ s'_ 1.7700 257.3324 + 2.0 18 c4m_ s3e_ 1.8000 228.0000 + 2.0 18 c4m_ s4e_ 1.8470 228.0000 + 2.0 18 c4m_ h_ 1.1050 340.6175 + 2.0 18 c4m_ p_ 1.7500 249.1344 + 2.0 18 c4m_ f_ 1.3630 496.0000 + 2.0 18 c4m_ cl_ 1.7610 314.0000 + 2.0 18 c4m_ br_ 1.9200 223.6000 + 2.0 18 c4m_ si_ 1.8090 238.0000 + 2.0 18 c4m_ i_ 2.1200 200.0000 + 2.0 18 c_ n3m_ 1.4700 356.5988 + 2.0 18 c_ n4m_ 1.4700 356.5988 + 2.0 18 c'_ n3m_ 1.4460 272.0000 + 2.0 18 c'_ n4m_ 1.4000 332.0000 + 2.0 18 c'_ s3e_ 1.7700 175.0035 + 2.0 18 c'_ s4e_ 1.7700 175.0035 + 2.0 18 cp_ n3m_ 1.4200 280.0000 + 2.0 18 cp_ n4m_ 1.4200 280.0000 + 2.0 18 cp_ s3e 1.7300 228.0000 + 2.0 18 cp_ s4e 1.7300 228.0000 + 2.0 18 c=_ n3m_ 1.4370 273.7168 + 2.0 18 c=_ n4m_ 1.4370 273.7168 + 2.0 18 c=_1 n3m_ 1.4370 273.7168 + 2.0 18 c=_1 n4m_ 1.4370 273.7168 + 2.0 18 c=_2 n3m_ 1.4370 273.7168 + 2.0 18 c=_2 n4m_ 1.4370 273.7168 + 2.0 18 c=_3 n3m_ 1.4370 273.7168 + 2.0 18 c=_3 n4m_ 1.4370 273.7168 + 2.0 18 c=_ s3e_ 1.7750 254.9440 + 2.0 18 c=_ s4e_ 1.7750 254.9440 + 2.0 18 c=_1 s3e_ 1.7750 254.9440 + 2.0 18 c=_1 s4e_ 1.7750 254.9440 + 2.0 18 c=_2 s3e_ 1.7750 254.9440 + 2.0 18 c=_2 s4e_ 1.7750 254.9440 + 2.0 18 c=_3 s3e_ 1.7750 254.9440 + 2.0 18 c=_3 s4e_ 1.7750 254.9440 + 2.0 18 ct_ n3m_ 1.3820 286.8096 + 2.0 18 ct_ n4m_ 1.3820 286.8096 + 2.0 18 ct_ s3e_ 1.7200 271.4328 + 2.0 18 ct_ s4e_ 1.7200 271.4328 + 2.0 18 na_ n3m_ 1.3940 220.8000 + 2.0 18 na_ n4m_ 1.3940 220.8000 + 2.0 18 na_ s3e_ 1.7320 206.9404 + 2.0 18 na_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ n3m_ 1.3940 220.8000 + 2.0 18 n3m_ n4m_ 1.3940 220.8000 + 2.0 18 n3m_ n_ 1.3670 221.6968 + 2.0 18 n3m_ np_ 1.3670 274.4968 + 2.0 18 n3m_ n=_ 1.3670 274.4968 + 2.0 18 n3m_ n=_1 1.3670 274.4968 + 2.0 18 n3m_ n=_2 1.3670 274.4968 + 2.0 18 n3m_ n=_3 1.3670 274.4968 + 2.0 18 n3m_ n+_ 1.3940 211.1592 + 2.0 18 n3m_ o_ 1.3250 301.3500 + 2.0 18 n3m_ op_ 1.3120 274.1760 + 2.0 18 n3m_ o'_ 1.3120 246.5760 + 2.0 18 n3m_ s_ 1.7320 206.9404 + 2.0 18 n3m_ sp_ 1.7020 190.9752 + 2.0 18 n3m_ s'_ 1.7020 205.7752 + 2.0 18 n3m_ s3e_ 1.7320 206.9404 + 2.0 18 n3m_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ p_ 1.6820 210.5400 + 2.0 18 n3m_ h_ 1.0260 457.4592 + 2.0 18 n3m_ f_ 1.3520 200.9852 + 2.0 18 n3m_ cl_ 1.6890 226.4260 + 2.0 18 n3m_ br_ 1.8370 203.8340 + 2.0 18 n3m_ i_ 2.0230 184.0104 + 2.0 18 n3m_ si_ 1.7920 204.4236 + 2.0 18 n4m_ n4m_ 1.3940 220.8000 + 2.0 18 n4m_ n_ 1.3670 221.6968 + 2.0 18 n4m_ np_ 1.3670 274.4968 + 2.0 18 n4m_ n=_ 1.3670 274.4968 + 2.0 18 n4m_ n=_1 1.3670 274.4968 + 2.0 18 n4m_ n=_2 1.3670 274.4968 + 2.0 18 n4m_ n=_3 1.3670 274.4968 + 2.0 18 n4m_ n+_ 1.3940 211.1592 + 2.0 18 n4m_ o_ 1.3250 301.3500 + 2.0 18 n4m_ op_ 1.3120 274.1760 + 2.0 18 n4m_ o'_ 1.3120 246.5760 + 2.0 18 n4m_ s_ 1.7320 206.9404 + 2.0 18 n4m_ sp_ 1.7020 190.9752 + 2.0 18 n4m_ s'_ 1.7020 205.7752 + 2.0 18 n4m_ s3e_ 1.7320 206.9404 + 2.0 18 n4m_ s4e_ 1.7320 206.9404 + 2.0 18 n4m_ p_ 1.6820 210.5400 + 2.0 18 n4m_ h_ 1.0260 457.4592 + 2.0 18 n4m_ f_ 1.3520 200.9852 + 2.0 18 n4m_ cl_ 1.6890 226.4260 + 2.0 18 n4m_ br_ 1.8370 203.8340 + 2.0 18 n4m_ i_ 2.0230 184.0104 + 2.0 18 n4m_ si_ 1.7920 204.4236 + 2.0 18 n_ s3e_ 1.7050 210.6208 + 2.0 18 n_ s4e_ 1.7050 210.6208 + 2.0 18 np_ s3e_ 1.7050 263.4208 + 2.0 18 np_ s4e_ 1.7050 263.4208 + 2.0 18 n=_ s3e_ 1.7050 263.4208 + 2.0 18 n=_ s4e_ 1.7050 263.4208 + 2.0 18 n=_1 s3e_ 1.7050 263.4208 + 2.0 18 n=_1 s4e_ 1.7050 263.4208 + 2.0 18 n=_2 s3e_ 1.7050 263.4208 + 2.0 18 n=_2 s4e_ 1.7050 263.4208 + 2.0 18 n=_3 s3e_ 1.7050 263.4208 + 2.0 18 n=_3 s4e_ 1.7050 263.4208 + 2.0 18 o_ s3e_ 1.6930 288.0848 + 2.0 18 o_ s4e_ 1.6930 288.0848 + 2.0 18 op_ s3e_ 1.6800 266.7748 + 2.0 18 op_ s4e_ 1.6800 266.7748 + 2.0 18 o'_ s3e_ 1.6500 239.5744 + 2.0 18 o'_ s4e_ 1.6500 239.5744 + 2.0 18 s_ s3e_ 2.1000 160.0000 + 2.0 18 s_ s4e_ 2.1000 160.0000 + 2.0 18 sp_ s3e_ 2.0400 175.1260 + 2.0 18 sp_ s4e_ 2.0400 175.1260 + 2.0 18 s'_ s3e_ 2.0400 189.9260 + 2.0 18 s'_ s4e_ 2.0400 189.9260 + 2.0 18 s3e_ s3e_ 2.0000 180.0000 + 2.0 18 s3e_ s4e_ 2.0000 180.0000 + 2.0 18 s3e_ p_ 2.0200 186.8792 + 2.0 18 s3e_ h_ 1.3300 274.1288 + 2.0 18 s3e_ f_ 1.6900 204.8184 + 2.0 18 s3e_ cl_ 2.0270 212.0812 + 2.0 18 s3e_ br_ 2.1750 187.8836 + 2.0 18 s3e_ i_ 2.3610 167.7624 + 2.0 18 s3e_ si_ 2.1300 177.2928 + 2.0 18 s4e_ s4e_ 2.0000 180.0000 + 2.0 18 s4e_ p_ 2.0200 186.8792 + 2.0 18 s4e_ h_ 1.3300 274.1288 + 2.0 18 s4e_ f_ 1.6900 204.8184 + 2.0 18 s4e_ cl_ 2.0270 212.0812 + 2.0 18 s4e_ br_ 2.1750 187.8836 + 2.0 18 s4e_ i_ 2.3610 167.7624 + 2.0 18 s4e_ si_ 2.1300 177.2928 + 2.0 18 c_ c_ 1.5260 322.7158 + 2.0 18 c_ c'_ 1.5200 283.0924 + 2.0 18 c_ cp_ 1.5100 283.0924 + 2.0 18 c_ c=_ 1.5000 322.8000 + 2.0 18 c_ c=_1 1.5000 322.8000 + 2.0 18 c_ c=_2 1.5000 322.8000 + 2.0 18 c_ c=_3 1.5000 322.8000 + 2.0 18 c_ ct_ 1.4000 340.0000 + 2.0 18 c_ na_ 1.4700 356.5988 + 2.0 18 c_ n_ 1.4600 377.5752 + 2.0 18 c_ np_ 1.4750 336.8000 + 2.0 18 c_ n=_ 1.4750 336.8000 + 2.0 18 c_ n=_1 1.4750 336.8000 + 2.0 18 c_ n=_2 1.4750 336.8000 + 2.0 18 c_ n=_3 1.4750 336.8000 + 2.0 18 c_ n+_ 1.4620 270.8836 + 2.0 18 c_ o_ 1.4250 273.2000 + 2.0 18 c_ op_ 1.3800 346.5484 + 2.0 18 c_ o'_ 1.3800 318.9484 + 2.0 18 c_ s_ 1.8000 228.0000 + 2.0 18 c_ sp_ 1.7700 242.5324 + 2.0 18 c_ s'_ 1.7700 257.3324 + 2.0 18 c_ h_ 1.1050 340.6175 + 2.0 18 c_ p_ 1.7500 249.1344 + 2.0 18 c_ f_ 1.3630 496.0000 + 2.0 18 c_ cl_ 1.7610 314.0000 + 2.0 18 c_ br_ 1.9200 223.6000 + 2.0 18 c_ si_ 1.8090 238.0000 + 2.0 18 c_ i_ 2.1200 200.0000 + 2.0 18 c'_ c'_ 1.5000 266.4000 + 2.0 18 c'_ cp_ 1.5000 284.3316 + 2.0 18 c'_ c=_ 1.5000 322.8000 + 2.0 18 c'_ c=_1 1.5000 322.8000 + 2.0 18 c'_ c=_2 1.5000 322.8000 + 2.0 18 c'_ c=_3 1.5000 322.8000 + 2.0 18 c'_ ct_ 1.4200 311.1492 + 2.0 18 c'_ n_ 1.3600 388.0000 + 2.0 18 c'_ n=_ 1.4050 296.2996 + 2.0 18 c'_ n=_1 1.4050 296.2996 + 2.0 18 c'_ n=_2 1.4050 296.2996 + 2.0 18 c'_ n=_3 1.4050 296.2996 + 2.0 18 c'_ np_ 1.4050 296.2996 + 2.0 18 c'_ o_ 1.3400 400.0000 + 2.0 18 c'_ o'_ 1.2200 615.3220 + 2.0 18 c'_ o-_ 1.2500 572.8860 + 2.0 18 c'_ op_ 1.3500 294.1008 + 2.0 18 c'_ s_ 1.7700 175.0035 + 2.0 18 c'_ s'_ 1.6110 510.2775 + 2.0 18 c'_ s-_ 1.6800 280.3060 + 2.0 18 c'_ sp_ 1.7400 215.3532 + 2.0 18 c'_ h_ 1.1050 340.6175 + 2.0 18 c'_ p_ 1.7200 241.3820 + 2.0 18 c'_ f_ 1.3900 217.7092 + 2.0 18 c'_ cl_ 1.7270 249.8588 + 2.0 18 c'_ br_ 1.8750 228.2808 + 2.0 18 c'_ si_ 1.8300 239.3552 + 2.0 18 c'_ i_ 2.0610 208.6024 + 2.0 18 cp_ cp_ 1.3900 480.0000 + 2.0 18 cp_ c=_ 1.5000 322.8000 + 2.0 18 cp_ c=_1 1.5000 322.8000 + 2.0 18 cp_ c=_2 1.5000 322.8000 + 2.0 18 cp_ c=_3 1.5000 322.8000 + 2.0 18 cp_ ct_ 1.4000 321.6716 + 2.0 18 cp_ na_ 1.4120 257.7752 + 2.0 18 cp_ n_ 1.4200 280.0000 + 2.0 18 cp_ n=_ 1.3850 316.0380 + 2.0 18 cp_ n=_1 1.3850 316.0380 + 2.0 18 cp_ n=_2 1.3850 316.0380 + 2.0 18 cp_ n=_3 1.3850 316.0380 + 2.0 18 cp_ np_ 1.3500 440.0000 + 2.0 18 cp_ n+_ 1.4120 251.3344 + 2.0 18 cp_ o_ 1.3700 384.0000 + 2.0 18 cp_ o'_ 1.3300 297.4852 + 2.0 18 cp_ op_ 1.3700 420.0000 + 2.0 18 cp_ s_ 1.7300 228.0000 + 2.0 18 cp_ s'_ 1.7200 239.8024 + 2.0 18 cp_ sp_ 1.7106 320.0000 + 2.0 18 cp_ h_ 1.0800 363.4164 + 2.0 18 cp_ p_ 1.7000 235.0428 + 2.0 18 cp_ f_ 1.3630 496.0000 + 2.0 18 cp_ cl_ 1.7610 314.0000 + 2.0 18 cp_ br_ 1.9200 223.6000 + 2.0 18 cp_ i_ 2.0410 217.4512 + 2.0 18 cp_ si_ 1.8100 225.1676 + 2.0 18 ci_ ci_ 1.3900 280.0000 + 2.0 18 ci_ ni_ 1.3800 320.0000 + 2.0 18 ci_ h_ 1.0800 363.4164 + 2.0 18 c=_ c=_ 1.3300 655.2000 + 2.0 18 c=_3 c=_3 1.3300 655.2000 + 2.0 18 c=_1 c=_3 1.3300 655.2000 + 2.0 18 c=_2 c=_2 1.4100 480.0000 + 2.0 18 c=_1 c=_2 1.4800 320.0000 + 2.0 18 c=_1 c=_1 1.4800 320.0000 + 2.0 18 c=_2 c=_3 1.4800 320.0000 + 2.0 18 c=_ ct_ 1.4250 337.6424 + 2.0 18 c=_ na_ 1.4370 273.7168 + 2.0 18 c=_ n_ 1.4100 279.0740 + 2.0 18 c=_1 ct_ 1.4250 337.6424 + 2.0 18 c=_1 na_ 1.4370 273.7168 + 2.0 18 c=_1 n_ 1.4100 279.0740 + 2.0 18 c=_2 ct_ 1.4250 337.6424 + 2.0 18 c=_2 na_ 1.4370 273.7168 + 2.0 18 c=_2 n_ 1.4100 279.0740 + 2.0 18 c=_3 ct_ 1.4250 337.6424 + 2.0 18 c=_3 na_ 1.4370 273.7168 + 2.0 18 c=_3 n_ 1.4100 279.0740 + 2.0 18 c=_ n=_ 1.2600 560.0000 + 2.0 18 c=_3 n=_3 1.2600 560.0000 + 2.0 18 c=_1 n=_3 1.2600 560.0000 + 2.0 18 c=_3 n=_1 1.2600 560.0000 + 2.0 18 c=_2 n=_2 1.3430 493.5268 + 2.0 18 c=_1 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_1 1.4100 331.8740 + 2.0 18 c=_1 n=_1 1.4100 331.8740 + 2.0 18 c=_3 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_3 1.4100 331.8740 + 2.0 18 c=_ np_ 1.4100 331.8740 + 2.0 18 c=_ o_ 1.3680 355.1988 + 2.0 18 c=_ op_ 1.3550 340.5116 + 2.0 18 c=_ o'_ 1.3550 312.9116 + 2.0 18 c=_ h_ 1.0900 361.6000 + 2.0 18 c=_ p_ 1.7250 250.9988 + 2.0 18 c=_ s_ 1.7750 254.9440 + 2.0 18 c=_ sp_ 1.7450 240.9880 + 2.0 18 c=_ s'_ 1.7450 255.7880 + 2.0 18 c=_ f_ 1.3950 285.1320 + 2.0 18 c=_ cl_ 1.7320 278.5132 + 2.0 18 c=_ br_ 1.8800 253.7008 + 2.0 18 c=_ i_ 2.0660 233.4432 + 2.0 18 c=_ si_ 1.8350 241.0424 + 2.0 18 c=_1 np_ 1.4100 331.8740 + 2.0 18 c=_1 o_ 1.3680 355.1988 + 2.0 18 c=_1 op_ 1.3550 340.5116 + 2.0 18 c=_1 o'_ 1.3550 312.9116 + 2.0 18 c=_1 h_ 1.0900 361.6000 + 2.0 18 c=_1 p_ 1.7250 250.9988 + 2.0 18 c=_1 s_ 1.7750 254.9440 + 2.0 18 c=_1 sp_ 1.7450 240.9880 + 2.0 18 c=_1 s'_ 1.7450 255.7880 + 2.0 18 c=_1 f_ 1.3950 285.1320 + 2.0 18 c=_1 cl_ 1.7320 278.5132 + 2.0 18 c=_1 br_ 1.8800 253.7008 + 2.0 18 c=_1 i_ 2.0660 233.4432 + 2.0 18 c=_1 si_ 1.8350 241.0424 + 2.0 18 c=_2 np_ 1.4100 331.8740 + 2.0 18 c=_2 o_ 1.3680 355.1988 + 2.0 18 c=_2 op_ 1.3550 340.5116 + 2.0 18 c=_2 o'_ 1.3550 312.9116 + 2.0 18 c=_2 h_ 1.0900 361.6000 + 2.0 18 c=_2 p_ 1.7250 250.9988 + 2.0 18 c=_2 s_ 1.7750 254.9440 + 2.0 18 c=_2 sp_ 1.7450 240.9880 + 2.0 18 c=_2 s'_ 1.7450 255.7880 + 2.0 18 c=_2 f_ 1.3950 285.1320 + 2.0 18 c=_2 cl_ 1.7320 278.5132 + 2.0 18 c=_2 br_ 1.8800 253.7008 + 2.0 18 c=_2 i_ 2.0660 233.4432 + 2.0 18 c=_2 si_ 1.8350 241.0424 + 2.0 18 c=_3 np_ 1.4100 331.8740 + 2.0 18 c=_3 o_ 1.3680 355.1988 + 2.0 18 c=_3 op_ 1.3550 340.5116 + 2.0 18 c=_3 o'_ 1.3550 312.9116 + 2.0 18 c=_3 h_ 1.0900 361.6000 + 2.0 18 c=_3 p_ 1.7250 250.9988 + 2.0 18 c=_3 s_ 1.7750 254.9440 + 2.0 18 c=_3 sp_ 1.7450 240.9880 + 2.0 18 c=_3 s'_ 1.7450 255.7880 + 2.0 18 c=_3 f_ 1.3950 285.1320 + 2.0 18 c=_3 cl_ 1.7320 278.5132 + 2.0 18 c=_3 br_ 1.8800 253.7008 + 2.0 18 c=_3 i_ 2.0660 233.4432 + 2.0 18 c=_3 si_ 1.8350 241.0424 + 2.0 18 cr_ n=_ 1.2600 560.0000 + 2.0 18 cr_ n=_1 1.2600 560.0000 + 2.0 18 cr_ n=_2 1.2600 560.0000 + 2.0 18 cr_ n=_3 1.2600 560.0000 + 2.0 18 cr_ n_ 1.3200 388.0000 + 2.0 18 ct_ ct_ 1.2040 800.0000 + 2.0 18 ct_ nt_ 1.1580 880.0000 + 2.0 18 ct_ na_ 1.3820 286.8096 + 2.0 18 ct_ n_ 1.3550 289.4448 + 2.0 18 ct_ n=_ 1.3550 342.2448 + 2.0 18 ct_ n=_1 1.3550 342.2448 + 2.0 18 ct_ n=_2 1.3550 342.2448 + 2.0 18 ct_ n=_3 1.3550 342.2448 + 2.0 18 ct_ n+_ 1.3820 278.3768 + 2.0 18 ct_ o_ 1.3130 367.8164 + 2.0 18 ct_ s_ 1.7200 271.4328 + 2.0 18 ct_ op_ 1.3000 346.4680 + 2.0 18 ct_ o'_ 1.3000 318.8680 + 2.0 18 ct_ sp_ 1.6900 256.0344 + 2.0 18 ct_ s'_ 1.6900 270.8344 + 2.0 18 ct_ p_ 1.6700 273.4668 + 2.0 18 ct_ h_ 1.0530 316.9016 + 2.0 18 ct_ f_ 1.3400 278.3932 + 2.0 18 ct_ cl_ 1.6770 292.1952 + 2.0 18 ct_ br_ 1.8250 268.8528 + 2.0 18 ct_ i_ 2.0110 248.9268 + 2.0 18 ct_ si_ 1.7800 267.2964 + 2.0 18 na_ na_ 1.3940 220.8000 + 2.0 18 na_ n_ 1.3670 221.6968 + 2.0 18 na_ np_ 1.3670 274.4968 + 2.0 18 na_ n=_ 1.3670 274.4968 + 2.0 18 na_ n=_1 1.3670 274.4968 + 2.0 18 na_ n=_2 1.3670 274.4968 + 2.0 18 na_ n=_3 1.3670 274.4968 + 2.0 18 na_ n+_ 1.3940 211.1592 + 2.0 18 na_ o_ 1.3250 301.3500 + 2.0 18 na_ s_ 1.7320 206.9404 + 2.0 18 na_ op_ 1.3120 274.1760 + 2.0 18 na_ o'_ 1.3120 246.5760 + 2.0 18 na_ sp_ 1.7020 190.9752 + 2.0 18 na_ s'_ 1.7020 205.7752 + 2.0 18 na_ p_ 1.6820 210.5400 + 2.0 18 na_ h_ 1.0260 457.4592 + 2.0 18 na_ f_ 1.3520 200.9852 + 2.0 18 na_ cl_ 1.6890 226.4260 + 2.0 18 na_ br_ 1.8370 203.8340 + 2.0 18 na_ i_ 2.0230 184.0104 + 2.0 18 na_ si_ 1.7920 204.4236 + 2.0 18 n_ n_ 1.3400 220.0000 + 2.0 18 n_ np_ 1.3400 272.8000 + 2.0 18 n_ n=_ 1.3400 272.8000 + 2.0 18 n_ n=_1 1.3400 272.8000 + 2.0 18 n_ n=_2 1.3400 272.8000 + 2.0 18 n_ n=_3 1.3400 272.8000 + 2.0 18 n_ n+_ 1.3670 210.6360 + 2.0 18 n_ o_ 1.2980 301.2632 + 2.0 18 n_ s_ 1.7050 210.6208 + 2.0 18 n_ op_ 1.2850 267.1080 + 2.0 18 n_ o'_ 1.2850 239.5080 + 2.0 18 n_ sp_ 1.6750 193.4844 + 2.0 18 n_ s'_ 1.6750 208.2844 + 2.0 18 n_ p_ 1.6550 219.9524 + 2.0 18 n_ h_ 1.0260 483.4512 + 2.0 18 n_ f_ 1.3250 189.3856 + 2.0 18 n_ cl_ 1.6620 227.5604 + 2.0 18 n_ br_ 1.8100 206.3980 + 2.0 18 n_ i_ 1.9960 186.6972 + 2.0 18 n_ si_ 1.7650 216.8064 + 2.0 18 np_ np_ 1.3400 408.0000 + 2.0 18 np_ n=_ 1.3400 325.6000 + 2.0 18 np_ n=_1 1.3400 325.6000 + 2.0 18 np_ n=_2 1.3400 325.6000 + 2.0 18 np_ n=_3 1.3400 325.6000 + 2.0 18 np_ n+_ 1.3670 263.4360 + 2.0 18 np_ o_ 1.2980 354.0632 + 2.0 18 np_ o'_ 1.2850 292.3080 + 2.0 18 np_ op_ 1.2850 319.9080 + 2.0 18 np_ s_ 1.7050 263.4208 + 2.0 18 np_ s'_ 1.6750 261.0844 + 2.0 18 np_ sp_ 1.6750 246.2844 + 2.0 18 np_ p_ 1.6550 272.7524 + 2.0 18 np_ h_ 1.0260 483.4512 + 2.0 18 np_ f_ 1.3250 242.1856 + 2.0 18 np_ cl_ 1.6620 280.3604 + 2.0 18 np_ br_ 1.8100 259.1980 + 2.0 18 np_ i_ 1.9960 239.4972 + 2.0 18 np_ si_ 1.7650 269.6064 + 2.0 18 n=_ n=_ 1.2100 651.2000 + 2.0 18 n=_3 n=_3 1.2100 651.2000 + 2.0 18 n=_1 n=_3 1.2100 651.2000 + 2.0 18 n=_2 n=_2 1.2760 488.0000 + 2.0 18 n=_1 n=_2 1.3400 325.6000 + 2.0 18 n=_1 n=_1 1.3400 325.6000 + 2.0 18 n=_2 n=_3 1.3400 325.6000 + 2.0 18 n=_ n+_ 1.3670 263.4360 + 2.0 18 n=_ o_ 1.2980 354.0632 + 2.0 18 n=_1 n+_ 1.3670 263.4360 + 2.0 18 n=_1 o_ 1.2980 354.0632 + 2.0 18 n=_2 n+_ 1.3670 263.4360 + 2.0 18 n=_2 o_ 1.2980 354.0632 + 2.0 18 n=_3 n+_ 1.3670 263.4360 + 2.0 18 n=_3 o_ 1.2980 354.0632 + 2.0 18 n=_ o'_ 1.1600 575.8720 + 2.0 18 n=_1 o'_ 1.2850 292.3080 + 2.0 18 n=_2 o'_ 1.2225 434.0900 + 2.0 18 n=_3 o'_ 1.1600 575.8720 + 2.0 18 n=_ op_ 1.2850 319.9080 + 2.0 18 n=_1 op_ 1.2850 319.9080 + 2.0 18 n=_2 op_ 1.2850 319.9080 + 2.0 18 n=_3 op_ 1.2850 319.9080 + 2.0 18 np_ o-_ 1.2850 319.9080 + 2.0 18 n=_ o-_ 1.2850 319.9080 + 2.0 18 n=_1 o-_ 1.2850 319.9080 + 2.0 18 n=_2 o-_ 1.2850 319.9080 + 2.0 18 n=_3 o-_ 1.2850 319.9080 + 2.0 18 n=_ s_ 1.7050 263.4208 + 2.0 18 n=_1 s_ 1.7050 263.4208 + 2.0 18 n=_2 s_ 1.7050 263.4208 + 2.0 18 n=_3 s_ 1.7050 263.4208 + 2.0 18 n=_ sp_ 1.6750 246.2844 + 2.0 18 n=_1 sp_ 1.6750 246.2844 + 2.0 18 n=_2 sp_ 1.6750 246.2844 + 2.0 18 n=_3 sp_ 1.6750 246.2844 + 2.0 18 n=_ s'_ 1.5900 489.2400 + 2.0 18 n=_1 s'_ 1.6750 261.0844 + 2.0 18 n=_2 s'_ 1.6325 375.1624 + 2.0 18 n=_3 s'_ 1.5900 489.2400 + 2.0 18 n=_ p_ 1.6550 272.7524 + 2.0 18 n=_ h_ 1.0380 551.2061 + 2.0 18 n=_ f_ 1.3250 242.1856 + 2.0 18 n=_ cl_ 1.6620 280.3604 + 2.0 18 n=_ br_ 1.8100 259.1980 + 2.0 18 n=_ i_ 1.9960 239.4972 + 2.0 18 n=_ si_ 1.7650 269.6064 + 2.0 18 n=_1 p_ 1.6550 272.7524 + 2.0 18 n=_1 h_ 1.0380 551.2061 + 2.0 18 n=_1 f_ 1.3250 242.1856 + 2.0 18 n=_1 cl_ 1.6620 280.3604 + 2.0 18 n=_1 br_ 1.8100 259.1980 + 2.0 18 n=_1 i_ 1.9960 239.4972 + 2.0 18 n=_1 si_ 1.7650 269.6064 + 2.0 18 n=_2 p_ 1.6550 272.7524 + 2.0 18 n=_2 h_ 1.0380 551.2061 + 2.0 18 n=_2 f_ 1.3250 242.1856 + 2.0 18 n=_2 cl_ 1.6620 280.3604 + 2.0 18 n=_2 br_ 1.8100 259.1980 + 2.0 18 n=_2 i_ 1.9960 239.4972 + 2.0 18 n=_2 si_ 1.7650 269.6064 + 2.0 18 n=_3 p_ 1.6550 272.7524 + 2.0 18 n=_3 h_ 1.0380 551.2061 + 2.0 18 n=_3 f_ 1.3250 242.1856 + 2.0 18 n=_3 cl_ 1.6620 280.3604 + 2.0 18 n=_3 br_ 1.8100 259.1980 + 2.0 18 n=_3 i_ 1.9960 239.4972 + 2.0 18 n=_3 si_ 1.7650 269.6064 + 2.0 18 n+_ n+_ 1.3940 193.5604 + 2.0 18 n+_ o_ 1.3250 291.0020 + 2.0 18 n+_ s_ 1.7320 200.1168 + 2.0 18 n+_ op_ 1.3120 261.7060 + 2.0 18 n+_ o'_ 1.3120 234.1060 + 2.0 18 n+_ sp_ 1.7020 183.2952 + 2.0 18 n+_ s'_ 1.7020 198.0952 + 2.0 18 n+_ p_ 1.6820 209.1536 + 2.0 18 n+_ h_ 1.0650 461.1848 + 2.0 18 n+_ f_ 1.3520 178.0372 + 2.0 18 n+_ cl_ 1.6890 217.7248 + 2.0 18 n+_ br_ 1.8370 196.5940 + 2.0 18 n+_ i_ 2.0230 177.2764 + 2.0 18 n+_ si_ 1.7920 206.9412 + 2.0 18 nz_ nz_ 1.0976 1632.4955 + 2.0 18 nt_ nt_ 1.0976 1632.4955 + 2.0 18 o_ o_ 1.2080 833.6868 + 2.0 18 o_ s_ 1.6930 288.0848 + 2.0 18 o_ op_ 1.2430 350.7720 + 2.0 18 o_ o'_ 1.2430 323.1720 + 2.0 18 o_ sp_ 1.6330 271.9584 + 2.0 18 o_ s'_ 1.6330 286.7584 + 2.0 18 o_ p_ 1.6100 245.2000 + 2.0 18 o_ si_ 1.6650 392.8000 + 2.0 18 o_ h_ 0.9600 493.8480 + 2.0 18 o_ f_ 1.4180 224.0000 + 2.0 18 o_ cl_ 1.6500 307.0632 + 2.0 18 o_ br_ 1.7980 284.7988 + 2.0 18 o_ i_ 1.9840 264.9868 + 2.0 18 o'_ o'_ 1.1100 484.8000 + 2.0 18 o'_ op_ 1.2300 272.4000 + 2.0 18 o'_ s_ 1.5900 360.4188 + 2.0 18 o'_ sp_ 1.5600 341.2736 + 2.0 18 o'_ s'_ 1.5400 421.5188 + 2.0 18 o'_ p_ 1.4800 524.0000 + 2.0 18 o'_ h_ 0.9830 458.4610 + 2.0 18 o'_ f_ 1.2700 204.0505 + 2.0 18 o'_ cl_ 1.6070 251.7939 + 2.0 18 o'_ br_ 1.7550 233.2954 + 2.0 18 o'_ i_ 1.9410 213.2317 + 2.0 18 o'_ si_ 1.6500 454.7464 + 2.0 18 op_ op_ 1.2300 300.0000 + 2.0 18 op_ s_ 1.6800 266.7748 + 2.0 18 op_ sp_ 1.6500 247.8440 + 2.0 18 op_ s'_ 1.6200 262.9744 + 2.0 18 op_ p_ 1.6300 286.0904 + 2.0 18 op_ h_ 0.9830 486.0610 + 2.0 18 op_ f_ 1.2700 231.6505 + 2.0 18 op_ cl_ 1.6070 279.3939 + 2.0 18 op_ br_ 1.7550 260.8954 + 2.0 18 op_ i_ 1.9410 240.8317 + 2.0 18 op_ si 1.5870 292.2400 + 2.0 18 o-_ p_ 1.4800 428.0000 + 2.0 18 s_ s_ 2.0547 180.0000 + 2.0 18 s_ sp_ 2.0400 175.1260 + 2.0 18 s_ s'_ 2.0400 189.9260 + 2.0 18 s_ p_ 2.0200 186.8792 + 2.0 18 s_ h_ 1.3300 274.1288 + 2.0 18 s_ f_ 1.6900 204.8184 + 2.0 18 s_ cl_ 2.0270 212.0812 + 2.0 18 s_ br_ 2.1750 187.8836 + 2.0 18 s_ i_ 2.3610 167.7624 + 2.0 18 s_ si_ 2.1300 177.2928 + 2.0 18 s'_ s'_ 1.9700 320.0000 + 2.0 18 s'_ p_ 1.9700 255.2524 + 2.0 18 s'_ h_ 1.3730 316.8138 + 2.0 18 s'_ f_ 1.6600 195.3021 + 2.0 18 s'_ cl_ 1.9970 211.1368 + 2.0 18 s'_ br_ 2.1450 187.6017 + 2.0 18 s'_ i_ 2.3310 167.6272 + 2.0 18 s'_ si_ 2.0800 247.5744 + 2.0 18 s-_ p_ 1.9800 210.9800 + 2.0 18 sp_ sp_ 2.0100 160.0000 + 2.0 18 sp_ s'_ 1.9900 240.0000 + 2.0 18 sp_ p_ 1.9900 175.1796 + 2.0 18 sp_ h_ 1.3730 236.5449 + 2.0 18 sp_ f_ 1.6600 180.5021 + 2.0 18 sp_ cl_ 1.9970 196.3368 + 2.0 18 sp_ br_ 2.1450 172.8017 + 2.0 18 sp_ i_ 2.3310 152.8272 + 2.0 18 sp_ si_ 2.1000 167.4260 + 2.0 18 p_ p_ 1.9700 176.0000 + 2.0 18 p_ h_ 1.4300 224.0000 + 2.0 18 p_ f_ 1.5400 230.3664 + 2.0 18 p_ cl_ 2.0430 208.8228 + 2.0 18 p_ br_ 2.1800 183.1472 + 2.0 18 p_ i_ 2.3110 162.7080 + 2.0 18 p_ si_ 1.9170 168.2072 + 2.0 18 h_ h_ 0.7461 398.7301 + 2.0 18 h_ f_ 1.0230 520.7304 + 2.0 18 h_ cl_ 1.3600 345.9024 + 2.0 18 h_ br_ 1.5080 314.1728 + 2.0 18 h_ i_ 1.6940 292.0432 + 2.0 18 h_ si_ 1.4630 288.3168 + 2.0 18 d_ d_ 0.7416 398.2392 + 2.0 18 f_ f_ 1.4170 259.0683 + 2.0 18 f_ cl_ 1.6470 207.1180 + 2.0 18 f_ br_ 1.7950 193.5000 + 2.0 18 f_ i_ 1.9810 174.1664 + 2.0 18 f_ si_ 1.5870 297.3400 + 2.0 18 cl_ cl_ 1.9880 236.5339 + 2.0 18 cl_ br_ 2.1320 209.1876 + 2.0 18 cl_ i_ 2.3180 189.3396 + 2.0 18 cl_ si_ 2.0870 207.9748 + 2.0 18 br_ br_ 2.2900 175.6329 + 2.0 18 br_ i_ 2.4660 165.6156 + 2.0 18 br_ si_ 2.2350 180.2320 + 2.0 18 i_ i_ 2.6620 123.2110 + 2.0 18 i_ si_ 2.4210 158.9664 + 2.0 18 si_ si_ 2.4200 144.0000 + + +#quadratic_angle cvff_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 18 c3m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c_ c3m_ *7 109.5000 46.0000 + 2.0 18 n_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000 + 2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 18 n_ c3m_ c_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c3m_ *5 109.5000 70.0000 + 2.0 18 o'_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000 + 2.0 18 o4e_ c3m_ *5 109.5000 70.0000 + 2.0 18 s_ c3m_ *4 109.5000 62.0000 + 2.0 18 s'_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000 + 2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 18 s4e_ c3m_ *4 109.5000 62.0000 + 2.0 18 h_ c3m_ *2 109.5000 44.0000 + 2.0 18 f_ c3m_ *3 107.8000 95.0000 + 2.0 18 f_ c3m_ h_ 107.1000 62.0000 + 2.0 18 si_ c3m_ *1 112.3000 34.6000 + 2.0 18 * c3m_ * 109.5000 60.0000 + 2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 18 c3m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 18 c_ c4m_ *7 109.5000 46.0000 + 2.0 18 n_ c4m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 18 n_ c4m_ c_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c4m_ *5 109.5000 70.0000 + 2.0 18 o'_ c4m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 18 s_ c4m_ *4 109.5000 62.0000 + 2.0 18 s'_ c4m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c4m_ *4 109.5000 62.0000 + 2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 18 s4e_ c4m_ *4 109.5000 62.0000 + 2.0 18 h_ c4m_ *2 109.5000 44.0000 + 2.0 18 f_ c4m_ *3 107.8000 95.0000 + 2.0 18 f_ c4m_ h_ 107.1000 62.0000 + 2.0 18 si_ c4m_ *1 112.3000 34.6000 + 2.0 18 * c4m_ * 109.5000 60.0000 + 2.0 18 c3m_ c_ *7 109.5000 46.0000 + 2.0 18 c4m_ c_ *7 109.5000 46.0000 + 2.0 18 n3m_ c_ *6 109.5000 50.0000 + 2.0 18 n4m_ c_ *6 109.5000 50.0000 + 2.0 18 n3m_ c_ c_ 114.0000 50.0000 + 2.0 18 n4m_ c_ c_ 114.0000 50.0000 + 2.0 18 n_ c_ c3m_ 114.0000 50.0000 + 2.0 18 n_ c_ c4m_ 114.0000 50.0000 + 2.0 18 s3m_ c_ *4 109.5000 62.0000 + 2.0 18 s4m_ c_ *4 109.5000 62.0000 + 2.0 18 c3m_ c'_ *9 120.0000 40.0000 + 2.0 18 c4m_ c'_ *9 120.0000 40.0000 + 2.0 18 n3m_ c'_ *8 120.0000 53.5000 + 2.0 18 n4m_ c'_ *8 120.0000 53.5000 + 2.0 18 s3e_ c'_ *5 120.0000 40.0000 + 2.0 18 s4e_ c'_ *5 120.0000 40.0000 + 2.0 18 n3m_ c'_ c_ 114.0000 82.0000 + 2.0 18 n4m_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ n3m_ 125.0000 145.0000 + 2.0 18 o'_ c'_ n4m_ 123.0000 145.0000 + 2.0 18 c3m_ cp_ *7 120.0000 80.0000 + 2.0 18 c4m_ cp_ *7 120.0000 80.0000 + 2.0 18 n3m_ cp_ *6 120.0000 102.0000 + 2.0 18 n4m_ cp_ *6 120.0000 102.0000 + 2.0 18 s3e_ cp_ *4 120.0000 89.0000 + 2.0 18 s4e_ cp_ *4 120.0000 89.0000 + 2.0 18 c3m_ c=_ *7 120.0000 36.2000 + 2.0 18 c4m_ c=_ *7 120.0000 36.2000 + 2.0 18 n3m_ c=_ *6 120.0000 90.0000 + 2.0 18 n4m_ c=_ *6 120.0000 90.0000 + 2.0 18 s3e_ c=_ *4 120.0000 40.0000 + 2.0 18 s4e_ c=_ *4 120.0000 40.0000 + 2.0 18 c3m_ na_ *9 109.0000 80.0000 + 2.0 18 c4m_ na_ *9 109.0000 80.0000 + 2.0 18 n3m_ na_ *8 109.0000 80.0000 + 2.0 18 n4m_ na_ *8 109.0000 80.0000 + 2.0 18 s3e_ na_ *5 109.0000 80.0000 + 2.0 18 s4e_ na_ *5 109.0000 80.0000 + 2.0 18 c_ n3m_ *9 114.0000 80.0000 + 2.0 18 c_ n3m_ c3m_ 113.0000 80.0000 + 2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 18 n_ n3m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n3m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n3m_ *8 109.0000 80.0000 + 2.0 18 o_ n3m_ *7 109.0000 80.0000 + 2.0 18 o'_ n3m_ *6 114.0000 80.0000 + 2.0 18 s_ n3m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s'_ n3m_ *4 114.0000 80.0000 + 2.0 18 h_ n3m_ *3 110.0000 41.6000 + 2.0 18 h_ n3m_ c3m_ 110.0000 41.6000 + 2.0 18 f_ n3m_ *2 109.0000 80.0000 + 2.0 18 si_ n3m_ *1 109.0000 41.6000 + 2.0 18 * n3m_ * 109.0000 80.0000 + 2.0 18 c_ n4m_ *9 110.0000 80.0000 + 2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 18 n_ n4m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n4m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n4m_ *8 109.0000 80.0000 + 2.0 18 o_ n4m_ *7 109.0000 80.0000 + 2.0 18 o'_ n4m_ *6 114.0000 80.0000 + 2.0 18 s_ n4m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s'_ n4m_ *4 114.0000 80.0000 + 2.0 18 h_ n4m_ *3 110.0000 41.6000 + 2.0 18 h_ n4m_ c4m_ 110.0000 41.6000 + 2.0 18 f_ n4m_ *2 109.0000 80.0000 + 2.0 18 si_ n4m_ *1 109.0000 41.6000 + 2.0 18 * n4m_ * 109.0000 80.0000 + 2.0 18 c3m_ n_ *9 120.0000 50.0000 + 2.0 18 c4m_ n_ *9 120.0000 50.0000 + 2.0 18 s3e_ n_ *5 120.0000 50.0000 + 2.0 18 s4e_ n_ *5 120.0000 50.0000 + 2.0 18 c3m_ np_ *7 120.0000 75.0000 + 2.0 18 c4m_ np_ *7 120.0000 75.0000 + 2.0 18 s3e_ np_ *4 120.0000 75.0000 + 2.0 18 s4e_ np_ *4 120.0000 75.0000 + 2.0 18 c3m_ o_ *7 109.5000 60.0000 + 2.0 18 c4m_ o_ *7 109.5000 60.0000 + 2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 18 n3m_ o_ *6 120.0000 72.0000 + 2.0 18 n4m_ o_ *6 120.0010 72.0000 + 2.0 18 s3e_ o_ *4 109.5000 60.0000 + 2.0 18 s4e_ o_ *4 109.5000 60.0000 + 2.0 18 * op_ * 108.0000 75.0000 + 2.0 18 si_ op_ *1 106.0000 27.5000 + 2.0 18 c3m_ s_ *7 99.0000 58.0000 + 2.0 18 c4m_ s_ *7 99.0000 58.0000 + 2.0 18 n3m_ s_ *6 113.1000 42.3000 + 2.0 18 n4m_ s_ *6 113.1000 42.3000 + 2.0 18 s3e_ s_ *4 103.5000 75.0000 + 2.0 18 s4e_ s_ *4 103.5000 75.0000 + 2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 18 c3m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c_ s3e_ *7 99.0000 58.0000 + 2.0 18 n_ s3e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s3e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s3e_ *6 113.1000 42.3000 + 2.0 18 o_ s3e_ *5 113.1000 42.3000 + 2.0 18 o'_ s3e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s'_ s3e_ *4 109.5000 75.0000 + 2.0 18 s_ s3e_ *4 109.5000 75.0000 + 2.0 18 h_ s3e_ *2 112.0000 31.8000 + 2.0 18 f_ s3e_ *3 109.5000 75.0000 + 2.0 18 si_ s3e_ *1 109.5000 48.0000 + 2.0 18 * s3e_ * 109.5000 75.0000 + 2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 18 c3m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c_ s4e_ *7 99.0000 58.0000 + 2.0 18 n_ s4e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s4e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s4e_ *6 113.1000 42.3000 + 2.0 18 o_ s4e_ *5 113.1000 42.3000 + 2.0 18 o'_ s4e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s'_ s4e_ *4 109.5000 75.0000 + 2.0 18 s_ s4e_ *4 109.5000 75.0000 + 2.0 18 h_ s4e_ *2 112.0000 31.8000 + 2.0 18 f_ s4e_ *3 109.5000 75.0000 + 2.0 18 si_ s4e_ *1 109.5000 48.0000 + 2.0 18 * s4e_ * 109.5000 75.0000 + 2.0 18 c3m_ sp_ *7 92.5670 126.5060 + 2.0 18 c4m_ sp_ *7 92.5670 126.5060 + 2.0 18 c3m_ p_ *9 109.5000 45.0000 + 2.0 18 c4m_ p_ *9 109.5000 45.0000 + 2.0 18 c3m_ si_ *7 113.5000 44.4000 + 2.0 18 c4m_ si_ *7 113.5000 44.4000 + 2.0 18 c_ c_ *7 109.5000 46.0000 + 2.0 18 n_ c_ *6 109.5000 50.0000 + 2.0 18 n_ c_ c_ 114.0000 50.0000 + 2.0 18 o_ c_ *5 109.5000 70.0000 + 2.0 18 s_ c_ *4 109.5000 62.0000 + 2.0 18 s'_ c_ *4 109.5000 62.0000 + 2.0 18 c_ c_ o_ 110.5000 46.0000 + 2.0 18 c_ c_ s_ 115.0000 46.0000 + 2.0 18 h_ c_ *2 109.5000 44.0000 + 2.0 18 f_ c_ *3 107.8000 95.0000 + 2.0 18 f_ c_ h_ 107.1000 62.0000 + 2.0 18 si_ c_ *1 112.3000 34.6000 + 2.0 18 * c_ * 109.5000 60.0000 + 2.0 18 c_ c'_ c_ 115.0000 40.0000 + 2.0 18 c_ c'_ *9 120.0000 40.0000 + 2.0 18 n_ c'_ *8 120.0000 53.5000 + 2.0 18 o_ c'_ *7 110.0000 122.0000 + 2.0 18 o'_ c'_ *6 120.0000 68.0000 + 2.0 18 s_ c'_ *5 120.0000 40.0000 + 2.0 18 s'_ c'_ *4 123.0000 80.0000 + 2.0 18 h_ c'_ *2 110.0000 55.0000 + 2.0 18 n_ c'_ n_ 120.0000 102.0000 + 2.0 18 n_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ o_ 123.0000 145.0000 + 2.0 18 o'_ c'_ h_ 120.0000 55.0000 + 2.0 18 o'_ c'_ n_ 123.0000 145.0000 + 2.0 18 h_ c'_ h_ 117.0200 26.3900 + 2.0 18 f_ c'_ *3 120.0000 99.0000 + 2.0 18 si_ c'_ *1 120.0000 34.6000 + 2.0 18 * c'_ * 120.0000 65.0000 + 2.0 18 c_ cp_ *7 120.0000 80.0000 + 2.0 18 n_ cp_ *6 120.0000 102.0000 + 2.0 18 o_ cp_ *5 120.0000 60.0000 + 2.0 18 o'_ cp_ *5 120.0000 60.0000 + 2.0 18 s_ cp_ *4 120.0000 89.0000 + 2.0 18 s_ cp_ c_ 114.0000 89.0000 + 2.0 18 s'_ cp_ *4 120.0000 60.0000 + 2.0 18 h_ cp_ *2 120.0000 37.0000 + 2.0 18 f_ cp_ *3 120.0000 99.0000 + 2.0 18 si_ cp_ *1 120.0000 34.6000 + 2.0 18 * cp_ * 120.0000 65.0000 + 2.0 18 c_ c=_ *7 120.0000 36.2000 + 2.0 18 n_ c=_ *6 120.0000 90.0000 + 2.0 18 o_ c=_ *5 120.0000 68.0000 + 2.0 18 o'_ c=_ *5 120.0000 68.0000 + 2.0 18 s'_ c=_ *4 120.0000 40.0000 + 2.0 18 s_ c=_ *4 120.0000 40.0000 + 2.0 18 h_ c=_ *2 120.0000 37.5000 + 2.0 18 f_ c=_ *3 120.0000 96.0000 + 2.0 18 si_ c=_ *1 120.0000 34.6000 + 2.0 18 * c=_ * 120.0000 60.0000 + 2.0 18 * ct_ * 180.0000 200.0000 + 2.0 18 c_ na_ *9 109.0000 80.0000 + 2.0 18 n_ na_ *8 109.0000 80.0000 + 2.0 18 o_ na_ *7 109.0000 80.0000 + 2.0 18 o'_ na_ *6 114.0000 80.0000 + 2.0 18 s_ na_ *5 109.0000 80.0000 + 2.0 18 s'_ na_ *4 114.0000 80.0000 + 2.0 18 f_ na_ *2 109.0000 80.0000 + 2.0 18 h_ na_ *3 110.0000 41.6000 + 2.0 18 si_ na_ *1 109.0000 41.6000 + 2.0 18 * na_ * 109.0000 80.0000 + 2.0 18 c_ n_ *9 120.0000 50.0000 + 2.0 18 n_ n_ *8 120.0000 50.0000 + 2.0 18 o_ n_ *7 120.0000 50.0000 + 2.0 18 o'_ n_ *6 120.0000 80.0000 + 2.0 18 s_ n_ *5 120.0000 50.0000 + 2.0 18 s'_ n_ *4 120.0000 70.0000 + 2.0 18 f_ n_ *2 120.0000 50.0000 + 2.0 18 h_ n_ *3 122.0000 35.0000 + 2.0 18 si_ n_ *1 120.0000 35.0000 + 2.0 18 * n_ * 120.0000 50.0000 + 2.0 18 c_ np_ *7 120.0000 75.0000 + 2.0 18 n_ np_ *6 120.0000 75.0000 + 2.0 18 o_ np_ *5 120.0000 75.0000 + 2.0 18 o'_ np_ *5 120.0000 75.0000 + 2.0 18 s_ np_ *4 120.0000 75.0000 + 2.0 18 s'_ np_ *4 120.0000 75.0000 + 2.0 18 f_ np_ *2 120.0000 75.0000 + 2.0 18 h_ np_ *3 120.0000 27.5000 + 2.0 18 si_ np_ *1 120.0000 27.5000 + 2.0 18 * np_ * 120.0000 75.0000 + 2.0 18 * nt_ * 180.0 50.0 + 2.0 18 c_ o_ *7 109.5000 60.0000 + 2.0 18 n_ o_ *6 120.0000 72.0000 + 2.0 18 o_ o_ *5 109.5000 60.0000 + 2.0 18 o'_ o_ *5 109.5000 60.0000 + 2.0 18 s_ o_ *4 109.5000 60.0000 + 2.0 18 s'_ o_ *4 109.5000 60.0000 + 2.0 18 h_ o_ *2 109.0000 58.5000 + 2.0 18 h_ o*_ h_ 104.5000 50.0000 + 2.0 18 f_ o_ *3 109.5000 60.0000 + 2.0 18 si_ o_ *1 124.1000 56.4000 + 2.0 18 si_ o_ si 149.8000 31.1000 + 2.0 18 * o_ * 109.5000 60.0000 + 2.0 18 c_ s_ *7 102.0000 58.0000 + 2.0 18 n_ s_ *6 113.1000 42.3000 + 2.0 18 o_ s_ *5 113.1000 42.3000 + 2.0 18 o'_ s_ *5 113.1000 42.3000 + 2.0 18 s_ s_ *4 103.5000 75.0000 + 2.0 18 s'_ s_ *4 109.5000 75.0000 + 2.0 18 h_ s_ *2 112.0000 31.8000 + 2.0 18 f_ s_ *3 109.5000 75.0000 + 2.0 18 si_ s_ *1 109.5000 48.0000 + 2.0 18 * s_ * 109.5000 50.0000 + 2.0 18 c_ sp_ *7 92.5670 126.5060 + 2.0 18 n_ sp_ *6 92.5670 126.5060 + 2.0 18 o_ sp_ *5 92.5670 126.5060 + 2.0 18 o'_ sp_ *5 92.5670 126.5060 + 2.0 18 s_ sp_ *4 92.5670 126.5060 + 2.0 18 s'_ sp_ *4 92.5670 126.5060 + 2.0 18 h_ sp_ *2 96.0000 48.0000 + 2.0 18 f_ sp_ *3 92.5670 126.5060 + 2.0 18 si_ sp_ *1 96.0000 48.0000 + 2.0 18 * sp_ * 92.5670 120.0000 + 2.0 18 c_ p_ *9 109.5000 45.0000 + 2.0 18 n_ p_ *8 109.5000 45.0000 + 2.0 18 o_ p_ *7 109.5000 45.0000 + 2.0 18 o'_ p_ *6 120.0000 110.0000 + 2.0 18 s_ p_ *5 109.5000 45.0000 + 2.0 18 s'_ p_ *4 120.0000 100.0000 + 2.0 18 h_ p_ *2 109.5000 45.0000 + 2.0 18 f_ p_ *3 109.5000 45.0000 + 2.0 18 si_ p_ *1 109.5000 30.0000 + 2.0 18 * p_ * 109.5000 45.0000 + 2.0 18 c_ si_ *7 113.5000 44.4000 + 2.0 18 n_ si_ *6 113.5000 44.4000 + 2.0 18 o_ si_ *5 113.1000 42.3000 + 2.0 18 s_ si_ *4 113.1000 42.3000 + 2.0 18 h_ si_ *2 112.0000 31.8000 + 2.0 18 f_ si_ *3 117.3000 44.1000 + 2.0 18 si_ si_ *1 113.4000 33.3000 + 2.0 18 * si_ * 113.5000 44.4000 + + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + 2.0 18 * c'_ n3n_ * 0.7000 2 180. + 2.0 18 * cp_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_1 n3n_ * 0.7000 2 180. + 2.0 18 * c=_2 n3n_ * 0.7000 2 180. + 2.0 18 * c=_3 n3n_ * 0.7000 2 180. + 2.0 18 * ct_ n3n_ * 0.0000 0 0. + 2.0 18 * na_ n3n_ * 0.0000 0 0. + 2.0 18 * n_ n3n_ * 0.0500 2 180. + 2.0 18 * n3n_ n3n_ * 0.0500 2 180. + 2.0 18 * np_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_1 n3n_ * 0.0500 2 180. + 2.0 18 * n=_2 n3n_ * 0.0500 2 180. + 2.0 18 * n=_3 n3n_ * 0.0500 2 180. + 2.0 18 * o_ n3n_ * 0.3000 3 0. + 2.0 18 * s_ n3n_ * 0.3000 2 0. + 2.0 18 * si_ n3n_ * 0.0500 3 0. + 2.0 18 * c_ c_ * 0.1580 3 0. + 2.0 18 * c_ c'_ * 0.0000 0 0. + 2.0 18 * c_ cp_ * 0.0000 0 0. + 2.0 18 * c_ c=_ * 0.2110 3 0. + 2.0 18 * c_ c=_1 * 0.2110 3 0. + 2.0 18 * c_ c=_2 * 0.2110 3 0. + 2.0 18 * c_ c=_3 * 0.2110 3 0. + 2.0 18 * c_ ct_ * 0.0000 0 0. + 2.0 18 * c_ na_ * 0.0500 3 0. + 2.0 18 * c_ n_ * 0.0000 0 0. + 2.0 18 * c_ np_ * 0.0000 0 0. + 2.0 18 * c_ n=_ * 0.0000 0 0. + 2.0 18 * c_ n=_1 * 0.0000 0 0. + 2.0 18 * c_ n=_2 * 0.0000 0 0. + 2.0 18 * c_ n=_3 * 0.0000 0 0. + 2.0 18 * c_ o_ * 0.1300 3 0. + 2.0 18 * c_ s_ * 0.1367 3 0. + 2.0 18 * c_ p_ * 0.0000 0 0. + 2.0 18 * c_ si_ * 0.1111 3 0. + 2.0 18 * c'_ c'_ * 0.4500 2 180. + 2.0 18 * c'_ cp_ * 2.5000 2 180. + 2.0 18 * c'_ c=_ * 0.4500 2 180. + 2.0 18 * c'_ c=_1 * 0.4500 2 180. + 2.0 18 * c'_ c=_2 * 0.4500 2 180. + 2.0 18 * c'_ c=_3 * 0.4500 2 180. + 2.0 18 * c'_ ct_ * 0.0000 0 0. + 2.0 18 * c'_ n_ * 3.2000 2 180. + 2.0 18 * c'_ n_ h_ 1.2000 2 180. + 2.0 18 * c'_ n=_ * 0.9000 2 180. + 2.0 18 * c'_ n=_1 * 0.9000 2 180. + 2.0 18 * c'_ n=_2 * 0.9000 2 180. + 2.0 18 * c'_ n=_3 * 0.9000 2 180. + 2.0 18 * c'_ np_ * 5.0000 2 180. + 2.0 18 * c'_ np_ h 1.0000 2 180. + 2.0 18 * c'_ o_ * 2.2500 2 180. + 2.0 18 * c'_ op_ * 2.2500 2 180. + 2.0 18 * c'_ s_ * 1.5000 2 180. + 2.0 18 * c'_ sp_ * 1.5000 2 180. + 2.0 18 * c'_ si_ * 0.0000 0 0. + 2.0 18 * cp_ cp_ * 3.0000 2 180. + 2.0 18 * cp_ c=_ * 0.5000 2 180. + 2.0 18 * cp_ c=_1 * 0.5000 2 180. + 2.0 18 * cp_ c=_2 * 0.5000 2 180. + 2.0 18 * cp_ c=_3 * 0.5000 2 180. + 2.0 18 * cp_ ct_ * 0.0000 0 0. + 2.0 18 * cp_ na_ * 2.2500 2 180. + 2.0 18 * cp_ n_ * 2.2500 2 180. + 2.0 18 * cp_ np_ * 2.0000 2 180. + 2.0 18 * cp_ np_ h_ 1.0000 2 180. + 2.0 18 * cp_ n=_ * 1.2500 2 180. + 2.0 18 * cp_ n=_1 * 1.2500 2 180. + 2.0 18 * cp_ n=_2 * 1.2500 2 180. + 2.0 18 * cp_ n=_3 * 1.2500 2 180. + 2.0 18 * cp_ o_ * 1.8000 2 180. + 2.0 18 * cp_ o_ h_ 0.7500 2 180. + 2.0 18 * cp_ op_ * 6.0000 2 180. + 2.0 18 * cp_ s_ * 1.5000 2 180. + 2.0 18 * cp_ sp_ * 6.0000 2 180. + 2.0 18 * cp_ si_ * 0.1667 3 0. + 2.0 18 * cp_ p_ * 0.2500 3 0. + 2.0 18 * c=_ c=_ * 4.0750 2 180. + 2.0 18 * c=_3 c=_3 * 4.0750 2 180. + 2.0 18 * c=_1 c=_3 * 4.0750 2 180. + 2.0 18 * c=_2 c=_2 * 3.0000 2 180. + 2.0 18 * c=_1 c=_1 * 0.6250 2 180. + 2.0 18 * c=_1 c=_2 * 0.6250 2 180. + 2.0 18 * c=_2 c=_3 * 0.6250 2 180. + 2.0 18 * c=_ ct_ * 0.0000 0 0. + 2.0 18 * c=_ na_ * 0.0000 0 0. + 2.0 18 * c=_ n_ * 1.2500 2 180. + 2.0 18 * c=_ np_ * 1.5000 2 180. + 2.0 18 * c=_ np_ h_ 0.7500 2 180. + 2.0 18 * c=_1 ct_ * 0.0000 0 0. + 2.0 18 * c=_1 na_ * 0.0000 0 0. + 2.0 18 * c=_1 n_ * 1.2500 2 180. + 2.0 18 * c=_1 np_ * 1.5000 2 180. + 2.0 18 * c=_1 np_ h_ 0.7500 2 180. + 2.0 18 * c=_2 ct_ * 0.0000 0 0. + 2.0 18 * c=_2 na_ * 0.0000 0 0. + 2.0 18 * c=_2 n_ * 1.2500 2 180. + 2.0 18 * c=_2 np_ * 1.5000 2 180. + 2.0 18 * c=_2 np_ h_ 0.7500 2 180. + 2.0 18 * c=_3 ct_ * 0.0000 0 0. + 2.0 18 * c=_3 na_ * 0.0000 0 0. + 2.0 18 * c=_3 n_ * 1.2500 2 180. + 2.0 18 * c=_3 np_ * 1.5000 2 180. + 2.0 18 * c=_3 np_ h_ 0.7500 2 180. + 2.0 18 * c=_ n=_ * 8.1500 2 180. + 2.0 18 * c=_3 n=_3 * 8.1500 2 180. + 2.0 18 * c=_1 n=_3 * 8.1500 2 180. + 2.0 18 * c=_3 n=_1 * 8.1500 2 180. + 2.0 18 * c=_2 n=_2 * 2.5000 2 180. + 2.0 18 * c=_1 n=_1 * 0.6250 2 180. + 2.0 18 * c=_1 n=_2 * 0.6250 2 180. + 2.0 18 * c=_2 n=_1 * 0.6250 2 180. + 2.0 18 * c=_2 n=_3 * 0.6250 2 180. + 2.0 18 * c=_3 n=_2 * 0.6250 2 180. + 2.0 18 * c=_ o_ * 0.9000 2 180. + 2.0 18 * c=_ op_ * 4.0000 2 180. + 2.0 18 * c=_ s_ * 1.5000 2 180. + 2.0 18 * c=_ sp_ * 6.0000 2 180. + 2.0 18 * c=_ si_ * 0.2110 3 0. + 2.0 18 * c=_ p_ * 1.2500 2 180. + 2.0 18 * c=_1 o_ * 0.9000 2 180. + 2.0 18 * c=_1 op_ * 4.0000 2 180. + 2.0 18 * c=_1 s_ * 1.5000 2 180. + 2.0 18 * c=_1 sp_ * 6.0000 2 180. + 2.0 18 * c=_1 si_ * 0.2110 3 0. + 2.0 18 * c=_1 p_ * 1.2500 2 180. + 2.0 18 * c=_2 o_ * 0.9000 2 180. + 2.0 18 * c=_2 op_ * 4.0000 2 180. + 2.0 18 * c=_2 s_ * 1.5000 2 180. + 2.0 18 * c=_2 sp_ * 6.0000 2 180. + 2.0 18 * c=_2 si_ * 0.2110 3 0. + 2.0 18 * c=_2 p_ * 1.2500 2 180. + 2.0 18 * c=_3 o_ * 0.9000 2 180. + 2.0 18 * c=_3 op_ * 4.0000 2 180. + 2.0 18 * c=_3 s_ * 1.5000 2 180. + 2.0 18 * c=_3 sp_ * 6.0000 2 180. + 2.0 18 * c=_3 si_ * 0.2110 3 0. + 2.0 18 * c=_3 p_ * 1.2500 2 180. + 2.0 18 * c+_ n_ * 3.4000 2 180. + 2.0 18 * ct_ ct_ * 0.0000 0 0. + 2.0 18 * ct_ na_ * 0.0000 0 0. + 2.0 18 * ct_ n_ * 0.0000 0 0. + 2.0 18 * ct_ np_ * 0.0000 0 0. + 2.0 18 * ct_ o_ * 0.0000 0 0. + 2.0 18 * ct_ s_ * 0.0000 0 0. + 2.0 18 * ct_ si_ * 0.0000 0 0. + 2.0 18 * na_ na_ * 0.2500 3 0. + 2.0 18 * na_ n_ * 0.0000 0 0. + 2.0 18 * na_ np_ * 0.0000 0 0. + 2.0 18 * na_ n=_ * 0.0000 0 0. + 2.0 18 * na_ n=_1 * 0.0000 0 0. + 2.0 18 * na_ n=_2 * 0.0000 0 0. + 2.0 18 * na_ n=_3 * 0.0000 0 0. + 2.0 18 * na_ o_ * 0.0975 3 0. + 2.0 18 * na_ s_ * 0.0975 3 0. + 2.0 18 * na_ si_ * 0.0667 3 0. + 2.0 18 * n_ n_ * 0.3750 2 180. + 2.0 18 * n_ np_ * 0.7500 2 180. + 2.0 18 * n_ np_ h_ 0.3750 2 180. + 2.0 18 * n_ n=_ * 0.7500 2 180. + 2.0 18 * n_ n=_1 * 0.7500 2 180. + 2.0 18 * n_ n=_2 * 0.7500 2 180. + 2.0 18 * n_ n=_3 * 0.7500 2 180. + 2.0 18 * n_ o_ * 0.5000 2 180. + 2.0 18 * n_ s_ * 0.5000 2 180. + 2.0 18 * n_ si_ * 0.0000 0 0. + 2.0 18 * np_ n=_ * 1.5000 2 180. + 2.0 18 * np_ n=_1 * 1.5000 2 180. + 2.0 18 * np_ n=_2 * 1.5000 2 180. + 2.0 18 * np_ n=_3 * 1.5000 2 180. + 2.0 18 * np_ np_ * 11.0000 2 180. + 2.0 18 * np_ o_ * 1.0000 2 180. + 2.0 18 * np_ op_ * 11.0000 2 180. + 2.0 18 * np_ s_ * 1.0000 2 180. + 2.0 18 * np_ sp_ * 10.0000 2 180. + 2.0 18 * np_ si_ * 0.2500 2 180. + 2.0 18 h_ np_ n=_ * 0.7500 2 180. + 2.0 18 h_ np_ n=_1 * 0.7500 2 180. + 2.0 18 h_ np_ n=_2 * 0.7500 2 180. + 2.0 18 h_ np_ n=_3 * 0.7500 2 180. + 2.0 18 h_ np_ np_ * 5.5000 2 180. + 2.0 18 h_ np_ o_ * 0.5000 2 180. + 2.0 18 h_ np_ op_ * 5.50000 2 180. + 2.0 18 h_ np_ s_ * 0.5000 2 180. + 2.0 18 h_ np_ sp_ * 5.5000 2 180. + 2.0 18 h_ np_ si_ * 0.1250 2 180. + 2.0 18 * n=_ n=_ * 15.0000 2 180. + 2.0 18 * n=_3 n=_3 * 15.0000 2 180. + 2.0 18 * n=_1 n=_3 * 15.0000 2 180. + 2.0 18 * n=_2 n=_2 * 7.5000 2 180. + 2.0 18 * n=_1 n=_1 * 1.5000 2 180. + 2.0 18 * n=_1 n=_2 * 1.5000 2 180. + 2.0 18 * n=_2 n=_3 * 1.5000 2 180. + 2.0 18 * n=_ o_ * 0.7000 2 180. + 2.0 18 * n=_ s_ * 0.7000 2 180. + 2.0 18 * n=_ si_ * 0.2333 2 180. + 2.0 18 * n=_1 o_ * 0.7000 2 180. + 2.0 18 * n=_1 s_ * 0.7000 2 180. + 2.0 18 * n=_1 si_ * 0.2333 2 180. + 2.0 18 * n=_2 o_ * 0.7000 2 180. + 2.0 18 * n=_2 s_ * 0.7000 2 180. + 2.0 18 * n=_2 si_ * 0.2333 2 180. + 2.0 18 * n=_3 o_ * 0.7000 2 180. + 2.0 18 * n=_3 s_ * 0.7000 2 180. + 2.0 18 * n=_3 si_ * 0.2333 2 180. + 2.0 22 * o_ o_ * 5.0000 3 0. + 2.0 22 * o_ s_ * 5.0000 3 0. + 2.0 18 * o_ si_ * 0.3333 3 0. + 2.0 18 * o_ p_ * 0.3750 3 0. + 2.0 18 * s_ s_ * 5.5000 2 0. + 2.0 18 * s_ si_ * 0.2333 3 0. + 2.0 18 * s_ p_ * 0.3750 3 0. + 2.0 18 * si_ si_ * 0.1667 3 0. + 2.0 18 * si_ p_ * 0.0000 3 0. + + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + 2.0 18 * cp_ * * 0.3700 2 180.0000 + 2.0 18 * c=_ * * 11.1000 2 180.0000 + 2.0 18 * n_ * * 0.0500 2 180.0000 + 2.0 18 * np_ * * 0.3700 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 h 7108.4660 32.87076 + 1.0 1 cg 1790340.7240 528.48190 + 1.0 1 o' 272894.7846 498.87880 + 1.8 14 oz 272894.7846 498.87880 + 1.0 1 n 2266872.4000 1230.55700 + 1.0 1 c' 2968753.3590 1325.70810 + 1.0 1 c 1981049.2250 1125.99800 + 1.0 1 hn 0.00000001 0.00000 + 1.0 1 s 365906.4000 250.80000 + 1.3 6 s' 1395550.1000 956.80800 + 1.0 1 o* 629358.0000 625.50000 + 2.3 25 ospc 629358.0000 625.50000 + 2.3 25 otip 582000.0000 595.00000 + 1.0 1 h* 0.00000001 0.00000 + 2.3 25 hspc 0.00000001 0.00000 + 2.3 25 htip 0.00000001 0.00000 + 1.0 1 p 6025894.0000 2195.60000 + 2.0 20 ca+ 119025.0000 240.25000 + 1.0 1 si 3149175.0000 710.00000 + 1.8 14 sz 3149175.0000 710.00000 + 1.0 1 f 201106.0000 235.20000 + 1.0 1 cl 1059166.0000 541.00000 + 1.0 1 br 3572030.0000 1195.00000 + 1.0 1 Na 14000.0000 300.00000 + 1.0 1 Cl 25552052.0000 3307.00450 + 1.0 1 Br 34375640.0000 3517.84460 + 1.3 9 ar 2312930.0000 1484.09200 + 2.4 30 he 6315.5582 22.64953 + 1.0 1 nu 0.00000001 0.00000 + 2.1 27 Al 3784321.4254 11699.84934 + 2.1 27 Au 4603936.5046 13692.05223 + 2.1 27 Pb 24856948.1942 23280.48320 + 2.1 27 Ni 955901.6916 6768.92014 + 2.1 27 Pd 2581174.9390 10078.92459 + 2.1 27 Pt 4576819.9618 16963.30818 + 2.1 27 Ag 3712095.6064 10865.51833 + 2.1 27 Cu 1007210.0670 6166.70278 + 2.1 27 Cr 1222517.4049 7523.46700 + 2.1 27 Fe 1186612.1982 7590.28296 + 2.1 27 Li 5192358.6600 9916.81768 + 2.1 27 Mo 5869689.0344 21298.66304 + 2.1 27 W 7876811.6340 27853.23915 + 2.2 29 al 11422865.0000 2282.96606 + 2.1 27 mg 3149175.0000 710.00000 + 2.1 27 K 24856948.1942 23280.48320 + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 2.3 23 no o- 0.1684 -0.1684 + 2.3 23 no cp -0.1792 0.1792 + 2.0 18 c' cp -0.1792 0.1792 + 1.0 1 c cr 0.0000 0.0000 + 1.0 1 c ci 0.0000 0.0000 + 1.0 1 c n1 0.1000 -0.1000 + 1.0 1 c s1 -0.1000 0.1000 + 1.0 1 c' o- 0.0700 -0.5700 + 1.0 1 ci h -0.2300 0.2300 + 1.0 1 ci ci 0.0000 0.0000 + 1.0 1 ci ni 0.3200 -0.0700 + 1.0 1 cr n 0.3800 -0.3800 + 1.0 1 cr n1 0.5000 0.0000 + 1.0 1 cr n2 0.0000 0.0000 + 1.0 1 cr n= 0.4000 -0.4000 + 1.0 1 n hn -0.2800 0.2800 + 1.0 1 n lp 0.0000 0.0000 + 1.0 1 n1 hn 0.0000 0.5000 + 1.0 1 n1 lp 0.0000 0.0000 + 1.0 1 n2 hn -0.2800 0.2800 + 1.0 1 n2 lp 0.0000 0.0000 + 1.0 1 n3 hn -0.1400 0.1400 + 1.0 1 n3 lp 0.0000 0.0000 + 1.0 1 n4 hn -0.1100 0.3600 + 1.0 1 n4 lp 0.0000 0.0000 + 1.0 1 np hn -0.2800 0.2800 + 1.0 1 np lp 0.0000 0.0000 + 1.0 1 ni hn -0.3600 0.3600 + 1.0 1 ni lp 0.0000 0.0000 + 1.0 1 o ho -0.2233 0.2233 + 1.0 1 o lp 0.0000 0.0000 + 1.0 1 oh ho -0.3500 0.3500 + 1.0 1 oh lp 0.0000 0.0000 + 1.0 1 o* h* -0.4100 0.4100 + 2.3 25 ospc hspc -0.4100 0.4100 + 2.3 25 otip htip -0.4170 0.4170 + 1.0 1 o* lp 0.0000 0.0000 + 1.0 1 o- p -0.8500 0.3500 + 2.0 18 s- p -0.6824 0.1824 + 1.8 14 oz sz -0.1500 0.1500 + 1.0 1 sh hs -0.1000 0.1000 + 1.0 1 sh lp 0.0000 0.0000 + 1.0 1 s1 s1 0.0000 0.0000 + 1.0 1 h p 0.1000 -0.1000 + 1.8 14 h sz 0.0200 -0.0200 + 1.3 4 d d 0.0 0.0 + 1.0 1 p lp 0.0000 0.0000 + 1.0 1 f lp 0.0000 0.0000 + 1.0 1 cl lp 0.0000 0.0000 + 1.0 1 br lp 0.0000 0.0000 + 1.0 1 c c 0.0000 0.0000 + 1.0 1 c c' 0.0000 0.0000 + 1.0 1 c cp 0.0000 0.0000 + 1.0 1 c c5 0.0000 0.0000 + 1.0 1 c cs 0.0000 0.0000 + 1.0 1 c c= 0.1000 -0.1000 + 1.0 1 c c=1 0.1000 -0.1000 + 1.0 1 c c=2 0.1000 -0.1000 + 2.0 18 c c- 0.0865 -0.0865 + 1.2 3 c ct 0.0400 -0.0400 + 1.0 1 c n3 0.2200 -0.2200 + 1.0 1 c n 0.2200 -0.2200 + 1.0 1 c n2 0.0000 0.0000 + 1.0 1 c n= 0.1100 -0.1100 + 1.0 1 c n=1 0.1100 -0.1100 + 1.0 1 c n=2 0.1100 -0.1100 + 1.0 1 c np 0.1100 -0.1100 + 1.0 1 c n4 0.4200 -0.1700 + 1.3 5 c nt 0.1000 -0.1000 + 2.0 18 c nz 0.3640 -0.3640 + 1.0 1 c o 0.1500 -0.1500 + 1.0 1 c oh 0.0300 -0.0300 + 2.0 18 c oz 0.1742 -0.1742 + 2.0 18 c op 0.3957 -0.3957 + 1.0 1 c s -0.0500 0.0500 + 1.0 1 c sh -0.1000 0.1000 + 2.0 18 c sp 0.1180 -0.1180 + 2.0 18 c s' 0.1180 -0.1180 + 2.0 18 c p -0.0785 0.0785 + 1.0 1 c h -0.1000 0.1000 + 1.0 1 c f 0.2750 -0.2750 + 1.0 1 c cl 0.2260 -0.2260 + 1.0 1 c br 0.1920 -0.1920 + 2.0 18 c i 0.1120 -0.1120 + 1.0 1 c si 0.0000 0.0000 + 2.0 18 c' c' 0.0000 0.0000 + 1.5 11 c' c5 0.0 0.0 + 1.5 11 c' cs 0.0 0.0 + 1.0 1 c' c= 0.0000 0.0000 + 1.0 1 c' c=1 0.0000 0.0000 + 1.0 1 c' c=2 0.0000 0.0000 + 2.0 18 c' c- -0.1368 0.1368 + 2.0 18 c' ct -0.0927 0.0927 + 2.0 18 c' n3 -0.0442 0.0442 + 1.0 1 c' n 0.0000 0.0000 + 1.0 1 c' n2 0.0000 0.0000 + 2.0 18 c' n= 0.0362 -0.0362 + 2.0 18 c' n=1 0.0362 -0.0362 + 2.0 18 c' n=2 0.0362 -0.0362 + 2.0 18 c' np 0.0362 -0.0362 + 2.0 18 c' n4 0.1331 0.1169 + 2.0 18 c' nt 0.1641 -0.1641 + 1.0 1 c' o 0.0300 -0.0300 + 1.0 1 c' oh 0.0300 -0.0300 + 2.0 18 c' oz -0.0135 0.0135 + 1.4 10 c' op 0.0300 -0.0300 + 1.0 1 c' o' 0.3800 -0.3800 + 2.0 18 c' s -0.1528 0.1528 + 2.0 18 c' sh -0.2033 0.2033 + 2.0 18 c' sp -0.1079 0.1079 + 1.3 7 c' s' 0.0 0.0 + 2.0 18 c' p -0.3283 0.3283 + 1.0 1 c' h -0.2132 0.2132 + 2.0 18 c' f 0.1116 -0.1116 + 2.0 18 c' cl -0.0594 0.0594 + 2.0 18 c' br -0.1152 0.1152 + 2.0 18 c' i -0.1291 0.1291 + 2.0 18 c' si -0.4405 0.4405 + 1.0 1 cp cp 0.0000 0.0000 + 1.0 1 cp c5 0.0000 0.0000 + 2.0 18 cp cs 0.0000 0.0000 + 2.0 18 cp c= 0.0000 0.0000 + 2.0 18 cp c=1 0.0000 0.0000 + 2.0 18 cp c=2 0.0000 0.0000 + 2.0 18 cp c- 0.0424 -0.0424 + 2.0 18 cp ct 0.0852 -0.0852 + 2.0 18 cp n3 0.1216 -0.1216 + 1.0 1 cp n 0.1100 -0.1100 + 1.1 2 cp n2 0.1050 -0.1050 + 2.0 18 cp n= 0.1993 -0.1993 + 2.0 18 cp n=1 0.1993 -0.1993 + 2.0 18 cp n=2 0.1993 -0.1993 + 1.0 1 cp np 0.1100 -0.1100 + 2.0 18 cp n4 0.2989 -0.0489 + 2.0 18 cp nt 0.3230 -0.3230 + 1.9 16 cp o 0.0282 -0.0282 + 1.0 1 cp oh 0.0300 -0.0300 + 2.0 18 cp oz 0.1367 -0.1367 + 2.0 18 cp op 0.3583 -0.3583 + 2.0 18 cp o' 0.3583 -0.3583 + 2.0 18 cp s 0.0282 -0.0282 + 2.0 18 cp sh -0.0222 0.0222 + 2.0 18 cp sp 0.0732 -0.0732 + 2.0 18 cp s' 0.0732 -0.0732 + 2.0 18 cp p -0.1267 0.1267 + 1.0 1 cp h -0.1000 0.1000 + 1.0 1 cp f 0.1300 -0.1300 + 1.0 1 cp cl 0.1020 -0.1020 + 1.0 1 cp br 0.0800 -0.0800 + 2.0 18 cp i 0.0642 -0.0642 + 2.0 18 cp si -0.2270 0.2270 + 1.0 1 c5 c5 0.0000 0.0000 + 1.3 6 c5 cs 0.0000 0.0000 + 2.0 18 c5 c= 0.0000 0.0000 + 2.0 18 c5 c=1 0.0000 0.0000 + 2.0 18 c5 c=2 0.0000 0.0000 + 2.0 18 c5 c- 0.0424 -0.0424 + 2.0 18 c5 ct 0.0852 -0.0852 + 2.0 18 c5 n3 0.1216 -0.1216 + 1.4 10 c5 n 0.1100 -0.1100 + 2.0 18 c5 n2 0.1993 -0.1993 + 2.0 18 c5 n= 0.1993 -0.1993 + 2.0 18 c5 n=1 0.1993 -0.1993 + 2.0 18 c5 n=2 0.1993 -0.1993 + 1.0 1 c5 np 0.1400 -0.1400 + 2.0 18 c5 n4 0.2989 -0.0489 + 2.0 18 c5 nt 0.3230 -0.3230 + 1.2 3 c5 o 0.1100 -0.1100 + 2.0 18 c5 oh 0.0297 -0.0297 + 2.0 18 c5 oz 0.1367 -0.1367 + 1.3 8 c5 op 0.1100 -0.1100 + 2.0 18 c5 o' 0.3583 -0.3583 + 1.2 3 c5 s -0.1500 0.1500 + 2.0 18 c5 sh -0.0222 0.0222 + 2.0 18 c5 sp 0.0732 -0.0732 + 2.0 18 c5 s' 0.0732 -0.0732 + 2.0 18 c5 p -0.1267 0.1267 + 1.0 1 c5 h -0.1300 0.1300 + 2.0 18 c5 f 0.2589 -0.2589 + 2.0 18 c5 cl 0.1163 -0.1163 + 2.0 18 c5 br 0.0725 -0.0725 + 2.0 18 c5 i 0.0642 -0.0642 + 2.0 18 c5 si -0.2270 0.2270 + 2.0 18 cs cs 0.0000 0.0000 + 2.0 18 cs c= 0.0000 0.0000 + 2.0 18 cs c=1 0.0000 0.0000 + 2.0 18 cs c=2 0.0000 0.0000 + 2.0 18 cs c- 0.0424 -0.0424 + 2.0 18 cs ct 0.0852 -0.0852 + 2.0 18 cs n3 0.1216 -0.1216 + 2.0 18 cs n 0.1993 -0.1993 + 2.0 18 cs n2 0.1993 -0.1993 + 2.0 18 cs n= 0.1993 -0.1993 + 2.0 18 cs n=1 0.1993 -0.1993 + 2.0 18 cs n=2 0.1993 -0.1993 + 2.0 18 cs np 0.1993 -0.1993 + 2.0 18 cs n4 0.2989 -0.0489 + 2.0 18 cs nt 0.3230 -0.3230 + 2.0 18 cs o 0.1367 -0.1367 + 2.0 18 cs oh 0.0297 -0.0297 + 2.0 18 cs oz 0.1367 -0.1367 + 2.0 18 cs op 0.3583 -0.3583 + 2.0 18 cs o' 0.3583 -0.3583 + 2.0 18 cs s 0.0282 -0.0282 + 2.0 18 cs sh -0.0222 0.0222 + 1.3 6 cs sp -0.1500 0.1500 + 2.0 18 cs s' 0.0732 -0.0732 + 2.0 18 cs p -0.1267 0.1267 + 1.3 6 cs h -0.1300 0.1300 + 2.0 18 cs f 0.2589 -0.2589 + 2.0 18 cs cl 0.1163 -0.1163 + 2.0 18 cs br 0.0725 -0.0725 + 2.0 18 cs i 0.0642 -0.0642 + 2.0 18 cs si -0.2270 0.2270 + 1.0 1 c= c= 0.0000 0.0000 + 2.0 18 c= c=1 0.0000 0.0000 + 2.0 18 c= c=2 0.0000 0.0000 + 2.0 18 c= c- 0.0424 -0.0424 + 2.0 18 c= ct 0.0852 -0.0852 + 2.0 18 c= n3 0.1216 -0.1216 + 2.0 18 c= n 0.1993 -0.1993 + 2.0 18 c= n2 0.1993 -0.1993 + 1.0 1 c= n= 0.3000 -0.3000 + 1.0 1 c= n=1 0.3000 -0.3000 + 1.0 1 c= n=2 0.3000 -0.3000 + 2.0 18 c= np 0.1993 -0.1993 + 2.0 18 c= n4 0.2989 -0.0489 + 2.0 18 c= nt 0.3230 -0.3230 + 2.0 18 c= o 0.1367 -0.1367 + 2.0 18 c= oh 0.0297 -0.0297 + 2.0 18 c= oz 0.1367 -0.1367 + 2.0 18 c= op 0.3583 -0.3583 + 2.0 18 c= o' 0.3583 -0.3583 + 2.0 18 c= s 0.0282 -0.0282 + 2.0 18 c= sh -0.0222 0.0222 + 2.0 18 c= sp 0.0732 -0.0732 + 2.0 18 c= s' 0.0732 -0.0732 + 2.0 18 c= p -0.1267 0.1267 + 1.0 1 c= h -0.1000 0.1000 + 2.0 18 c= f 0.2589 -0.2589 + 2.0 18 c= cl 0.1163 -0.1163 + 2.0 18 c= br 0.0725 -0.0725 + 2.0 18 c= i 0.0642 -0.0642 + 2.0 18 c= si -0.2270 0.2270 + 2.0 18 c=1 c=1 0.0000 0.0000 + 2.0 18 c=1 c=2 0.0000 0.0000 + 2.0 18 c=1 c- 0.0424 -0.0424 + 2.0 18 c=1 ct 0.0852 -0.0852 + 2.0 18 c=1 n3 0.1216 -0.1216 + 2.0 18 c=1 n 0.1993 -0.1993 + 2.0 18 c=1 n2 0.1993 -0.1993 + 1.0 1 c=1 n= 0.3000 -0.3000 + 1.0 1 c=1 n=1 0.3000 -0.3000 + 1.0 1 c=1 n=2 0.3000 -0.3000 + 2.0 18 c=1 np 0.1993 -0.1993 + 2.0 18 c=1 n4 0.2989 -0.0489 + 2.0 18 c=1 nt 0.3230 -0.3230 + 2.0 18 c=1 o 0.1367 -0.1367 + 2.0 18 c=1 oh 0.0297 -0.0297 + 2.0 18 c=1 oz 0.1367 -0.1367 + 2.0 18 c=1 op 0.3583 -0.3583 + 2.0 18 c=1 o' 0.3583 -0.3583 + 2.0 18 c=1 s 0.0282 -0.0282 + 2.0 18 c=1 sh -0.0222 0.0222 + 2.0 18 c=1 sp 0.0732 -0.0732 + 2.0 18 c=1 s' 0.0732 -0.0732 + 2.0 18 c=1 p -0.1267 0.1267 + 1.0 1 c=1 h -0.1000 0.1000 + 2.0 18 c=1 f 0.2589 -0.2589 + 2.0 18 c=1 cl 0.1163 -0.1163 + 2.0 18 c=1 br 0.0725 -0.0725 + 2.0 18 c=1 i 0.0642 -0.0642 + 2.0 18 c=1 si -0.2270 0.2270 + 2.0 18 c=2 c=2 0.0000 0.0000 + 2.0 18 c=2 c- 0.0424 -0.0424 + 2.0 18 c=2 ct 0.0852 -0.0852 + 2.0 18 c=2 n3 0.1216 -0.1216 + 2.0 18 c=2 n 0.1993 -0.1993 + 2.0 18 c=2 n2 0.1993 -0.1993 + 1.0 1 c=2 n= 0.3000 -0.3000 + 1.0 1 c=2 n=1 0.3000 -0.3000 + 1.0 1 c=2 n=2 0.3000 -0.3000 + 2.0 18 c=2 np 0.1993 -0.1993 + 2.0 18 c=2 n4 0.2989 -0.0489 + 2.0 18 c=2 nt 0.3230 -0.3230 + 2.0 18 c=2 o 0.1367 -0.1367 + 2.0 18 c=2 oh 0.0297 -0.0297 + 2.0 18 c=2 oz 0.1367 -0.1367 + 2.0 18 c=2 op 0.3583 -0.3583 + 2.0 18 c=2 o' 0.3583 -0.3583 + 2.0 18 c=2 s 0.0282 -0.0282 + 2.0 18 c=2 sh -0.0222 0.0222 + 2.0 18 c=2 sp 0.0732 -0.0732 + 2.0 18 c=2 s' 0.0732 -0.0732 + 2.0 18 c=2 p -0.1267 0.1267 + 1.0 1 c=2 h -0.1000 0.1000 + 2.0 18 c=2 f 0.2589 -0.2589 + 2.0 18 c=2 cl 0.1163 -0.1163 + 2.0 18 c=2 br 0.0725 -0.0725 + 2.0 18 c=2 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2.0 18 oh f 0.1983 -0.1983 + 2.0 18 oh cl 0.0686 -0.0686 + 2.0 18 oh br 0.0295 -0.0295 + 2.0 18 oh i 0.0216 -0.0216 + 2.0 18 oh si -0.2188 0.2188 + 2.0 18 oh sz -0.2188 0.2188 + 2.0 18 oh az -0.2188 0.2188 + 2.0 18 oz oz 0.0000 0.0000 + 2.0 18 oz op 0.1962 -0.1962 + 2.0 18 oz s -0.1143 0.1143 + 2.0 18 oz sh -0.1565 0.1565 + 2.0 18 oz sp -0.0766 0.0766 + 2.0 18 oz s' -0.0766 0.0766 + 2.0 18 oz p -0.2548 0.2548 + 2.0 18 oz h -0.2432 0.2432 + 2.0 18 oz ho -0.1 0.1 + 2.0 18 oz f 0.1077 -0.1077 + 2.0 18 oz cl -0.0367 0.0367 + 2.0 18 oz br -0.0818 0.0818 + 2.0 18 oz i -0.0924 0.0924 + 2.0 18 oz si -0.1500 0.1500 + 2.0 18 oz sz -0.1500 0.1500 + 2.0 18 oz az -0.0 0.0 + 2.0 18 op op 0.0000 0.0000 + 2.0 18 op s -0.3386 0.3386 + 2.0 18 op sh -0.3791 0.3791 + 2.0 18 op sp -0.3024 0.3024 + 2.0 18 op s' -0.3024 0.3024 + 2.0 18 op p -0.4933 0.4933 + 2.0 18 op h -0.4943 0.4943 + 2.0 18 op f -0.0888 0.0888 + 2.0 18 op cl -0.2585 0.2585 + 2.0 18 op br -0.3140 0.3140 + 2.0 18 op i -0.3297 0.3297 + 2.0 18 op si -0.5883 0.5883 + 2.0 18 o' o' 0.0000 0.0000 + 2.0 18 o' s -0.3386 0.3386 + 2.0 18 o' sh -0.3791 0.3791 + 2.0 18 o' sp -0.3024 0.3024 + 2.0 18 o' s' -0.3024 0.3024 + 1.0 1 o' p -0.8500 0.3500 + 2.0 18 o' h -0.4943 0.4943 + 2.0 18 o' f -0.0888 0.0888 + 2.0 18 o' cl -0.2585 0.2585 + 2.0 18 o' br -0.3140 0.3140 + 2.0 18 o' i -0.3297 0.3297 + 2.0 18 o' si -0.5883 0.5883 + 1.0 1 s s 0.0000 0.0000 + 2.0 18 s sh -0.0509 0.0509 + 2.0 18 s sp 0.0455 -0.0455 + 2.0 18 s s' 0.0455 -0.0455 + 2.0 18 s p -0.1600 0.1600 + 2.0 18 s h -0.1392 0.1392 + 2.0 18 s f 0.2380 -0.2380 + 2.0 18 s cl 0.0898 -0.0898 + 2.0 18 s br 0.0437 -0.0437 + 2.0 18 s i 0.0345 -0.0345 + 2.0 18 s si -0.2634 0.2634 + 2.0 18 sh sh 0.0000 0.0000 + 2.0 18 sh sp 0.0964 -0.0964 + 2.0 18 sh s' 0.0964 -0.0964 + 2.0 18 sh p -0.1032 0.1032 + 2.0 18 sh h -0.0787 0.0787 + 2.0 18 sh f 0.2794 -0.2794 + 2.0 18 sh cl 0.1392 -0.1392 + 2.0 18 sh br 0.0966 -0.0966 + 2.0 18 sh i 0.0889 -0.0889 + 2.0 18 sh si -0.2032 0.2032 + 2.0 18 sp sp 0.0000 0.0000 + 2.0 18 sp s' 0.0000 0.0000 + 2.0 18 sp p -0.2106 0.2106 + 2.0 18 sp h -0.1932 0.1932 + 2.0 18 sp f 0.2011 -0.2011 + 2.0 18 sp cl 0.0457 -0.0457 + 2.0 18 sp br -0.0034 0.0034 + 2.0 18 sp i -0.0140 0.0140 + 2.0 18 sp si -0.3172 0.3172 + 2.0 18 s' s' 0.0000 0.0000 + 2.0 18 s' p -0.2106 0.2106 + 2.0 18 s' h -0.1932 0.1932 + 2.0 18 s' f 0.2011 -0.2011 + 2.0 18 s' cl 0.0457 -0.0457 + 2.0 18 s' br -0.0034 0.0034 + 2.0 18 s' i -0.0140 0.0140 + 2.0 18 s' si -0.3172 0.3172 + 2.0 18 p p 0.0000 0.0000 + 2.0 18 p h 0.0356 -0.0356 + 2.0 18 p f 0.3869 -0.3869 + 2.0 18 p cl 0.2544 -0.2544 + 2.0 18 p br 0.2156 -0.2156 + 2.0 18 p i 0.2110 -0.2110 + 2.0 18 p si -0.1069 0.1069 + 1.3 4 h h 0.0 0.0 + 2.0 18 h f 0.3823 -0.3823 + 2.0 18 h cl 0.2404 -0.2404 + 2.0 18 h br 0.1978 -0.1978 + 2.0 18 h i 0.1923 -0.1923 + 1.0 1 h si 0.0200 -0.0200 + 1.3 4 f f 0.0 0.0 + 2.0 18 f cl -0.1589 0.1589 + 2.0 18 f br -0.2099 0.2099 + 2.0 18 f i -0.2234 0.2234 + 2.0 18 f si -0.4789 0.4789 + 1.3 4 cl cl 0.0 0.0 + 2.0 18 cl br -0.0507 0.0507 + 2.0 18 cl i -0.0623 0.0623 + 2.0 18 cl si -0.3598 0.3598 + 1.3 4 br br 0.0 0.0 + 2.0 18 br i -0.0110 0.0110 + 2.0 18 br si -0.3272 0.3272 + 1.3 4 i i 0.0 0.0 + 2.0 18 i si -0.3263 0.3263 + 2.0 18 si si 0.0000 0.0000 + +#reference 1 +CVFF forcefield file in new format, converted from original format +file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6 +September 1990 +@Author Biosym Technologies, Inc. +@Date 13-December-90 + +#reference 2 +Lone pair lp had incorrect mass of 0.001097. +Bond increment for n2 cp had the wrong sign. +@Author Jon Hurley +@Date 13-December-90 + +#reference 3 +Adding bond increments for ct, nt bonded to reasonable atoms. +Adding bond increments for c5-o in furan +Adding bond increments for c5-s in thiofuran +In all cases using MOPAC charges as a guide, coupled with preexisting +bond increments in CVFF which leave little flexibility. +@Author Paul Saxe +@Date 13-December-90 + +#reference 4 +Parameters derived from diatomic bond length and stretching data from +Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van +Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and +Physics, 54th Edition, 1973-1974. +@Author Paul Saxe +@Date 28-February-91 + +#reference 5 +Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym. +The angle parameter force constants are only approximate. Note that +CVFF has zero torsion parameters defined for these interactions, since +they are linear. The zero forces the torsion to be skipped, which is +needed since linear torsions are not well defined. +@Author Paul Saxe +@Date 28-February-91 + +#reference 6 +Parameters for thiophene type sulfur derived by Kit Lau, Biosym. +These parameters replace those in reference 3, which used c5 and s as +the atoms types. +@Author Kit Lau +@Date 28-February-91 + +#reference 7 +Parameters for thioketone type sulfur derived by Kit Lau, Biosym, +partly derived from parameters given in S. Dasgupta and W. A. Goddard +III, J. Chem. Phys. 90, 7207 (1989). +@Author Kit Lau +@Date 28-February-91 + +#reference 8 +Changing parameters so that O in aromatic rings, e.g. furan, is "op" +rather than "o". The parameters are not yet complete in this version +and must be worked on in the future. +@Author Paul Saxe +@Date 28-February-91 + +#reference 9 +Argon nonbond parameters from +D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant +temperature and constant pressure ensembles in molecular dynamics +simulations of atomic liquids", Molecular Physics, 51, 1243 (1984). +@Author Paul Saxe +@Date 28-February-91 + +#reference 10 +Adding two bond increments: c5-n in analogy to cp-n, and c'-op the +same as c'-o so that the charges can be assigned as the were in the +past before some "o"'s became "op"'s. These increments are approximate. +@Author Paul Saxe +@Date 12-March-91 + +#reference 11 +Adding zero increments for c' - c5 or cs bonds. +@Author Paul Saxe +@Date 19-March-91 + +#reference 12 +Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to +zero because it is linear. +@Author Paul Saxe +@Date 17-July-91 + +#reference 13 +Changing the form of the out-of-plane automatic parameters to reflect +the documentation. +@Author Jon Hurley +@Date 15-Oct-91 + +#reference 14 +Adding in three new atom types: pz, oz and sz for catalysis to server +as stubs for user modification. Currently there are simply parameters +for silicate, copied directly from previous si and o parameters. +@Author Paul Saxe +@Date 07-Nov-91 + +#reference 15 +Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier +around bond cp-o in anisole matches the experimental value ~3.0kcal/mole +and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0 +@Author Shenghua Shi +@Date 28-Feb-92 + +#reference 16 +Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91) +@Author Shenghua Shi +@Date 3-March-92 + +#reference 17 +Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, +to fit the ab initio results (from polymer). +@Author Shenghua Shi +@Date 16-March-92 + +#reference 18 +Automatic parameter assignment included +@Author Shenghua Shi +@Date 18-August-92 + +#reference 19 +For conjugated systems +@Author Shenghua Shi +@Date 18-August-92 + +#reference 20 +Atom type for Calcium ion - Ca++ has been changed to ca+ +@Author Shenghua Shi +@Date 31-August-92 + +#reference 21 +Atom type c" has been changed to c* +@Author Shenghua Shi +@Date 19-October-92 + +#reference 22 +the auto torsion parameters for (* o_ o_ *) and (* o_ s_ *) changed +from (1.00 3 ) to (5.00 2) +@Author Shenghua Shi +@Date 12-July-93 + +#reference 23 +Atom type no for nitros has been added +@Author Tom Thacher +@Date 19-October-93 + +#reference 24 +the atom types (c,co,c3m and c4m) equivalenced to cg +@Author Shenghua Shi +@Date 29-October-93 + +#reference 25 +Atom type ospc and otip added. +@Author Tom Thacher +@Date 10-November-94 + +#reference 26 +Changes for Catalysis2.0 +@Author Clive Freeman +@Date 02-September-92 + +#reference 27 +Changes for Catalysis2.0 +Metal parameters from T. Halicioglu and M. Pound, phys. stat. sol. (a) 30, 619, 1975 +@Author Clive Freeman +@Date 02-September-92 + +#reference 28 +Changes for Catalysis3.0 +Parameters for Potatssium, Magnesium and Fluorine and Equivalences +For 1st Approximation Simulations +@Author Consortium Development Effort +@Date 07-June-93 +#end + +#reference 29 +@Author sml +@Date 11-September-94 +Added Non-Bonded parameters for type (al) +#end + +#reference 30 +@Author Shyamal Nath +@Date 01-March-2002 +Added parameters for helium (he) +#end + + diff --git a/tools/msi2lmp/frc_files/cvff_aug.frc b/tools/msi2lmp/frc_files/cvff_aug.frc new file mode 100644 index 0000000000..9fcdd30068 --- /dev/null +++ b/tools/msi2lmp/frc_files/cvff_aug.frc @@ -0,0 +1,5180 @@ +!BIOSYM forcefield 1 +!ionic_elements +! Ver Ref Element Type Charge Coordination Comment +! --- --- ------- ---- ------ ------------ ---------------------------------------------- +! 1.0 1 Si sz 2.4 0 Tetrahedral Silicon in a Zeolite or Silicate +! 1.0 1 O oz -1.2 0 Oxygen in a Zeolite or Silicate +! 1.0 1 Al az 1.4 0 Tetrahedral Aluminum atom in zeolites +! 1.0 1 P pz 3.4 0 Phosphorous atom in zeolites +! 1.0 1 Ga ga 1.4 0 Gallium atom in zeolites +! 1.0 1 Ge ge 2.4 0 Germanium atom in zeolites +! 1.0 1 Ti tioc 1.6 6 Titanium (Octahedral) in zeolites +! 1.0 1 Ti titd 2.4 0 Titanium (Tetrahedral) in zeolites +! 1.0 1 Li li+ 1.0 0 Lithium ion in zeolites +! 1.0 1 Na na+ 1.0 0 Sodium ion in zeolites +! 1.0 1 K k+ 1.0 0 Potassium ion in zeolites +! 1.0 1 Rb rb+ 1.0 0 Rubidium ion in zeolites +! 1.0 1 Cs cs+ 1.0 0 Cesium ion in zeolites +! 1.0 1 Mg mg2+ 2.0 0 Magnesium ion in zeolites +! 1.0 1 Ca ca2+ 2.0 0 Calcium ion in zeolites +! 1.0 1 Ba ba2+ 2.0 0 Barium ion in zeolites +! 1.0 1 Cu cu2+ 2.0 0 Copper(II) ion in zeolites +! 1.0 1 F f- -1.0 0 Fluoride ion in zeolites +! 1.0 1 Cl cl- -1.0 0 Chloride ion in zeolites +! 1.0 1 Br br- -1.0 0 Bromide ion in zeolites +! 1.0 1 I i- -1.0 0 Iodide ion in zeolites +! 1.0 1 S so4 2.8 0 Sulfur in sulphate ion to be used with oz +! +! 1.0 2 Si sy 4.0 0 Tetrahedral Silicon atom in Clays +! 1.0 2 O oy -2.0 0 Oxygen atom in Clays +! 1.0 2 Al ay 3.0 6 Octahedral Aluminum atom in Clays +! 1.0 2 Al ayt 3.0 0 Tetrahedral Aluminum atom to be used with oy +! 1.0 2 Na nac+ 1.0 0 Sodium ion in Clays +! 1.0 2 Mg mg2c 2.0 0 Octahedral Magnesium ion in Clays +! 1.0 2 Fe fe2c 2.0 0 Octahedral Fe(II) ion in clays +! 1.0 2 Mn mn4c 4.0 0 Manganese (IV) ion to be used with oy +! 1.0 2 Mn mn3c 3.0 0 Manganese (III) ion to be used with oy +! 1.0 2 Co co2c 2.0 0 Cobalt (II) ion to be used with oy +! 1.0 2 Ni ni2c 2.0 0 Nickel (II) ion to be used with oy +! 1.0 2 Li lic+ 1.0 0 Lithium ion to be used with oy +! 1.0 2 Pd pd2+ 2.0 0 Palladium(II) +! 1.0 2 Ti ti4c 4.0 0 Titanium (Octahedral) to be used with oy +! 1.0 2 Sr sr2c 2.0 0 Strontium ion to be used with oy +! 1.0 2 Ca ca2c 2.0 0 Calcium ion to be used with oy +! 1.0 2 Cl cly- -1.0 0 Chloride ion to be used with oy +! 1.0 2 H hocl 1.0 0 Hydrogen in hydroxyl group in Clays +! 1.0 2 P py 5.0 0 Phosphorous atom to be used with oy +! 1.0 2 V vy 4.0 0 Tetrahedral Vanadium to be used with oy +! 1.0 2 N nh4+ 1.0 0 United atom type for ammonium ion to be used with oy +! 1.0 2 S so4y 6.0 0 Sulfur in sulphate ion to be used with oy +! +! 1.0 3 Li lioh 1.0 0 Lithium ion in water to be used with o* +! 1.0 3 Na naoh 1.0 0 Sodium ion in water to be used with o* +! 1.0 3 K koh -1.0 0 Potassium ion in water to be used with o* +! 1.0 3 F foh -1.0 0 Fluoride ion in water to be used with o* +! 1.0 3 Cl cloh -1.0 0 Chloride ion in water to be used with o* +! 1.0 3 Be beoh 0.0 0 Beryllium (II) in water to be used with o* +! +! 1.0 4 Al al 0.0 0 Aluminium metal +! 1.0 4 Na Na 0.0 0 Sodium metal +! 1.0 4 Pt Pt 0.0 0 Platinum metal +! 1.0 4 Pd Pd 0.0 0 Palladium metal +! 1.0 4 Au Au 0.0 0 Gold metal +! 1.0 4 Ag Ag 0.0 0 Silver metal +! 1.0 4 Sn Sn 0.0 0 Tin metal +! 1.0 4 K K 0.0 0 Potassium metal +! 1.0 4 Li Li 0.0 0 Lithium metal +! 1.0 4 Mo Mn 0.0 0 Molybdenum metal +! 1.0 4 Fe Fe 0.0 0 Iron metal +! 1.0 4 W W 0.0 0 Tungsten metal +! 1.0 4 Ni Ni 0.0 0 Nickel metal +! 1.0 4 Cr Cr 0.0 0 Chromium metal +! 1.0 4 Cu Cu 0.0 0 Copper metal +! 1.0 4 Pb Pb 0.0 0 Lead metal +! +!end_ionic_elements +! +!*******************************************************************! +! ! +! This is a modified version of cvff forcefield which includes ! +! Many new atom types for simulations of zeolites and ! +! related compounds. While every effort has been made to insure ! +! reliability of this forcefield, many of the parameters for this ! +! forcefield are still going under extensive testing. Please ! +! report both successful applications and problems with this ! +! forcefield to: ! +! ! +! ! +! Biosym Technologies ! +! 9685 Scranton Road ! +! San Diego, CA 92121, USA ! +! ! +! or through e-mail to: ! +! ! +! mssup@biosym.com ! +! ! +! ! +! Also please note that the parameters for the above potential ! +! types were derived using Ewald summation and with no bonding ! +! between the above atom types. If manual assignment of atom ! +! typing is required, you must additionally remove the covalent ! +! bonds between atoms of the above types and always use Ewald ! +! summation method for summing the Coulombic terms. ! +! ! +! Thank you very much indeed ! +! ! +!*******************************************************************! +! +! +#version cvff.frc 1.2 13-Dec-90 +#version cvff.frc 1.3 28-Feb-91 +#version cvff.frc 1.4 12-Mar-91 +#version cvff.frc 1.5 19-Mar-91 +#version cvff.frc 1.6 17-Jul-91 +#version cvff.frc 1.7 15-Oct-91 +#version cvff.frc 1.8 07-Nov-91 +#version cvff.frc 1.9 09-Mar-92 +#version cvff.frc 2.0 22-Jul-92 +#version cvff.frc 3.0 29-Jul-93 +#version cvff.frc 3.1 26-Aug-94 +#version cvff.frc 3.2 14-Nov-94 +#version cvff.frc 3.3 07-Dec-94 +#version cvff.frc 3.4 15-Dec-94 + + +! Currently Insight does not handle version numbers on lines correctly. +! It uses the first occurence of a line, so when making changes you +! can either comment the original out temporarily or put the correct +! line first. + + + +#define cvff_nocross + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + +#define cvff_nocross_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + +#define cvff + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + + + +#define cvff_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + +#define cvff_aug + +> This specifes the use of the ionic parameter types + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 nonbond(12-6) cvff + + +#atom_types cvff + +> Atom type definitions for any variant of cvff +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250. + 1.0 1 d 2.014000 H 1 General Deuterium + 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N + 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O + 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P + 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S + 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule + 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment + 1.0 1 lp 0.001097 L 1 Lone Pair + 1.1 2 lp 1.000000 L 1 Lone Pair + 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations + 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon + 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring + 2.0 18 hw 1.007970 H 1 Hydrogen in water + 2.0 18 dw 2.014000 D 1 Deuterium in heivy water + 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon + 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine + 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group + 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides + 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides + 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds) + 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2) + 2.0 18 c+ 12.011150 C 3 C in guanidinium group + 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group + 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3) + 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group + 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N + 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms + 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms + 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring + 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene + 1.0 1 c= 12.011150 C 3 Non aromatic end doubly bonded carbon + 2.0 19 c=1 12.011150 C 3 Non aromatic, next to end doubly bonded carbon + 2.0 19 c=2 12.011150 C 3 Non aromatic doubly bonded carbon + 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond + 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+) + 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment + 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals + 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring + 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring + 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen + 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens + 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens + 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group) + 3.0 22 no 14.006700 N 3 Sp2 nitrogen in nitro group + 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2)) + 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds) + 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents + 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents + 1.0 1 n= 14.006700 N 2 Non aromatic end double bonded nitrogen + 2.0 19 n=1 14.006700 N 2 Non aromatic, next to end doubly bonded carbon + 2.0 19 n=2 14.006700 N 2 Non aromatic doubly bonded nitrogen + 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond + 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2 + 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine + 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+) + 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment + 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines + 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring + 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring + 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring + 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring + 2.0 18 nb 14.006700 N 3 sp2 nitrogen in aromatic amines + 2.0 18 nn 14.006700 N 3 sp2 nitrogen in aromatic amines + 2.0 18 npc 14.006700 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom + 2.0 18 nh 14.006700 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached + 2.0 18 nho 14.006700 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen + 2.0 18 nh+ 14.006700 N 3 protonated nitrogen in 6- membered ring with hydrogen attached + 2.0 18 n+ 14.006700 N 4 sp3 nitrogen in protonated amines + 2.0 18 nr 14.006700 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group + 1.0 1 o 15.999400 O 2 sp3 oxygen in ether or ester groups + 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group + 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group + 1.0 1 o* 15.999400 O 2 Oxygen in water molecule + 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan + 1.0 1 of 15.999400 O 2 Oxygen in + 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment + 2.0 18 oc 15.999400 O 2 sp3 oxygen in ether or acetals + 2.0 18 oe 15.999400 O 2 sp3 oxygen in ester + 2.0 18 o3e 15.999400 O 2 sp3 oxygen in three membered ring + 2.0 18 o4e 15.999400 O 2 sp3 oxygen in four membered ring + 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group + 1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond + 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group + 1.3 6 sp 32.064000 S 2 Sulfur in thiophene + 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group + 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment + 2.0 18 sc 32.064000 S 2 sp3 sulfur in methionines (C-S-C) group + 2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring + 2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring + 2.0 18 s- 32.064000 S 1 Sulfur bonded to something then bonded to another partial double O or S + 1.0 1 p 30.973800 P 4 General phosphorous atom + 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment + 2.0 18 ca+ 40.079800 Ca 0 Calcium ion - Ca++, mass = mass of Ca - 2*electron mass. + 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon + 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon + 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon + 1.3 4 i 126.9045 I 1 Covalently bound Iodine + 1.0 1 si 28.086000 Si 4 Silicon atom (General) + 1.0 1 nu 12.000000 H 0 NULL atom for relative free energy + 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl- + 1.0 1 Br 79.904000 Br 1 Bromide ion Br- + 1.0 1 Na 22.989800 Na 1 Sodium ion + 1.3 9 ar 39.948 Ar 0 Argon + 3.1 23 sz 28.086000 Si 1 Silicon atom in zeolites + 3.2 24 sy 28.086000 Si 1 Tetrahedral Silicon atom in Clays + 3.1 23 oz 15.999400 O 1 Oxygen atom in zeolites + 3.2 24 oy 15.999400 O 1 Oxygen atom in Clays + 3.1 23 az 26.981539 Al 1 Tetrahedral Aluminum atom in zeolites + 3.2 24 ay 26.981539 Al 1 Octahedral Aluminum atom in Clays + 3.2 34 ayt 26.981539 Al 1 Tetrahedral Aluminum atom to be used with oy + 3.1 23 pz 30.973800 P 1 Phosphorous atom in zeolites + 3.1 34 py 30.973800 P 1 Phosphorous atom to be used with oy + 3.1 23 ga 69.723000 Ga 1 Gallium atom in zeolites + 3.1 23 ge 72.610000 Ge 1 Germanium atom in zeolites + 3.1 23 tioc 47.880000 Ti 1 Titanium (Octahedral) in zeolites + 3.1 35 ti4c 47.880000 Ti 1 Titanium (Octahedral) to be used with oy + 3.1 23 titd 47.880000 Ti 1 Titanium (Tetrahedral) in zeolites + 3.1 23 li+ 6.941000 Li 1 Lithium ion in zeolites + 3.3 25 lic+ 6.941000 Li 1 Lithium ion to be used with oy in Clays + 3.4 30 lioh 6.941000 Li 1 Lithium ion in water to be used with o* + 3.1 23 na+ 22.989800 Na 1 Sodium ion in zeolites + 3.2 24 nac+ 22.989800 Na 1 Sodium ion in Clays + 3.4 30 naoh 22.989800 Na 1 Sodium ion in water to be used with o* + 3.1 23 k+ 39.098300 K 1 Potassium ion in zeolites + 3.4 30 koh 39.098300 K 1 Potassium ion in water to be used with o* + 3.1 23 rb+ 85.467800 Rb 1 Rubidium ion in zeolites + 3.1 23 cs+ 132.905430 Cs 1 Cesium ion in zeolites + 3.1 36 nh4+ 14.006740 N 1 United atom type for ammonium ion to be used with oy + 3.1 23 mg2+ 24.305000 Mg 1 Magnesium ion in zeolites + 3.2 24 mg2c 24.305000 Mg 1 Octahedral Magnesium ion in Clays + 3.3 25 mn4c 54.938050 Mn 1 Manganese (IV) ion to be used with oy in Clays + 3.3 25 mn3c 54.938050 Mn 1 Manganese (III) ion to be used with oy in Clays + 3.3 25 co2c 58.933200 Co 1 Cobalt (II) ion to be used with oy in Clays + 3.3 25 ni2c 58.690000 Ni 1 Nickel (II) ion to be used with oy in Clays + 3.1 23 ca2+ 40.078000 Ca 1 Calcium ion in zeolites + 3.1 35 ca2c 40.078000 Ca 1 Calcium ion to be used with oy in Clays + 3.1 35 sr2c 87.620000 Sr 1 Strontium ion to be used with oy in Clays + 3.1 23 ba2+ 137.327000 Ba 1 Barium ion in zeolites + 3.1 23 cu2+ 63.546000 Cu 1 Copper(II) ion in zeolites + 3.2 24 fe2c 55.847000 Fe 1 Octahedral Fe(II) ion in clays + 3.1 26 f- 18.998403 F 1 Fluoride ion in zeolites + 3.4 33 beoh 9.012182 Be 4 Beryllium (II) in water to be used with o* + 3.4 30 foh 18.998400 F 1 Fluoride ion in water to be used with o* + 3.1 23 cl- 35.452700 Cl 1 Chloride ion in zeolites + 3.4 30 cloh 35.452700 Cl 1 Chloride ion in water to be used with o* + 3.4 36 cly- 35.452700 Cl 1 Chloride ion to be used with oy in Clays + 3.1 23 br- 79.904000 Br 1 Bromide ion in zeolites + 3.1 23 i- 126.904470 I 1 Iodide ion in zeolites + 3.1 23 so4 32.066000 S 1 Sulfur in sulphate ion to be used with oz + 3.1 36 so4y 32.066000 S 1 Sulfur in sulphate ion to be used with oy in Clays + 3.2 24 hocl 1.008000 H 1 Hydrogen in hydroxyl group in Clays + 3.2 27 pd2+ 106.4200 Pd 4 Palladium(II) + 3.2 34 vy 50.941500 V 4 Tetrahedral Vanadium to be used with oy + 2.1 26 al 26.982000 Al 0 Aluminium metal + 2.1 26 Na 22.990000 Na 0 Sodium metal + 2.1 26 Pt 195.090000 Pt 0 Platinum metal + 2.1 26 Pd 106.400000 Pd 0 Palladium metal + 2.1 26 Au 196.967000 Au 0 Gold metal + 2.1 26 Ag 107.868000 Ag 0 Silver metal + 2.1 26 Sn 118.690000 Sn 0 Tin metal + 2.1 26 K 39.102000 K 0 Potassium metal + 2.1 26 Li 6.940000 Li 0 Lithium metal + 2.1 26 Mo 95.940000 Mo 0 Molybdenum metal + 2.1 26 Fe 55.847000 Fe 0 Iron metal + 2.1 26 W 183.850000 W 0 Tungsten metal + 2.1 26 Ni 58.710000 Ni 0 Nickel metal + 2.1 26 Cr 51.996000 Cr 0 Chromium metal + 2.1 26 Cu 63.546000 Cu 0 Copper metal + 2.1 26 Pb 207.200000 Pb 0 Lead metal + + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + 1.0 1 d h h h h h + 1.0 1 hp h h h h h + 2.0 18 hc h h h h h + 1.0 1 hs h hs hs hs hs + 1.0 1 hn hn hn hn hn hn + 1.0 1 ho hn ho ho ho ho + 2.0 18 hi hn hn hn hn hn + 2.0 18 h+ hn hn hn hn hn + 1.0 1 h* h* h* h* h* h* + 2.0 18 hw h* h* h* h* h* + 2.0 18 dw h* h* h* h* h* + 1.0 1 h$ h$ h$ h$ h$ h$ + 1.0 1 lp h lp h h h + 1.0 1 c c c c c c + 2.0 18 co c c c c c + 2.0 18 c3m c c c c c + 2.0 18 c4m c c c c c + 2.0 18 coh cg c c c c + 2.0 18 c3h cg c c c c + 2.0 18 c4h cg c c c c + 1.0 1 cg cg c c c c + 1.0 1 ca cg c c c c + 1.0 1 cn cg c c c c + 1.0 1 c3 cg c c c c + 1.0 1 c2 cg c c c c + 1.0 1 c1 cg c c c c + 1.0 1 c' c' c' c' c' c' + 2.0 18 c" c' c' c' c' c' + 2.0 21 c* c' c' c' c' c' + 1.0 1 cp c' cp cp cp cp + 1.0 1 c5 c' c5 c5 cp cp + 1.3 6 cs c' cs cs cs cs + 1.0 1 cr c' cr c' cr c' + 2.0 18 c+ c' cr c' cr c' + 1.0 1 c- c' c' c' c' c' + 1.0 1 c= c' c= c= c= c= + 2.0 19 c=1 c' c=1 c= c=1 c= + 2.0 19 c=2 c' c=2 c= c=2 c= + 1.0 1 ct c' ct ct ct ct + 1.0 1 ci c' ci c5 cp cp + 1.0 1 c$ c$ c$ c$ c$ c$ + 1.0 1 n n n n n n + 3.0 22 no n no no no no + 2.0 18 n3n n n n n n + 2.0 18 n4n n n n n n + 1.0 1 n2 n n2 n n2 n2 + 1.0 1 n3 n n3 n3 n3 n3 + 2.0 18 na n n3 n3 n3 n3 + 2.0 18 n3m n n3 n3 n3 n3 + 2.0 18 n4m n n3 n3 n3 n3 + 1.0 1 n4 n n4 n3 n3 n3 + 2.0 18 n+ n n4 n3 n3 n3 + 2.0 18 nn n n3 n3 n3 n3 + 2.0 18 nb n n3 n3 n3 n3 + 1.0 1 np n np np np np + 1.0 1 n= n n= np np np + 2.0 19 n=1 n n=1 np np np + 2.0 19 n=2 n n=2 np np np + 1.0 1 nt n nt nt nt nt + 1.3 4 nz n nz nz nz nz + 1.0 1 n1 n n1 n n n + 1.0 1 ni n ni np np np + 2.0 18 nh n np np np np + 2.0 18 npc n np np np np + 2.0 18 nho n np np np np + 2.0 18 nh+ n nh+ np np np + 2.0 18 nr n n2 n2 n2 n2 + 1.0 1 n$ n$ n$ n$ n$ n$ + 1.0 1 o' o' o' o' o' o' + 1.0 1 o o' o o o o' + 1.0 1 o- o' o- o- o' o' + 1.0 1 oh o' oh o o o' + 1.0 1 o* o* o* o* o* o* + 1.3 8 op o' op op op op + 1.0 1 of o' oh o of o' + 1.0 1 o$ o$ o$ o$ o$ o$ + 2.0 18 oc o' o o o o' + 2.0 18 oe o' o o o o' + 2.0 18 o3e o' o o o o' + 2.0 18 o4e o' o o o o' + 1.0 1 s s s s s s + 1.0 1 s1 s s s s s + 1.0 1 sh s sh sh sh sh + 1.3 7 s' s' s' s' s' s' + 1.3 6 sp s' sp sp sp sp + 1.0 1 s$ s$ s$ s$ s$ s$ + 2.0 18 sc s s s s s + 2.0 18 s3e s s s s s + 2.0 18 s4e s s s s s + 1.0 1 p p p p p p + 1.0 1 p$ p$ p$ p$ p$ p$ + 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ + 1.0 1 f f f f f f + 1.3 4 i i i i i i + 1.0 1 cl cl cl cl cl cl + 1.0 1 br br br br br br + 1.0 1 si si si si si si + 1.0 1 nu nu nu nu nu nu + 1.0 1 Cl Cl Cl Cl Cl Cl + 1.0 1 Br Br Br Br Br Br + 1.0 1 Na Na Na Na Na Na + 1.3 9 ar ar ar ar ar ar + 3.1 23 sz sz sz sz sz sz + 3.2 24 sy sy sy sy sy sy + 3.1 23 oz oz oz oz oz oz + 3.2 24 oy oy oy oy oy oy + 3.1 23 az az az az az az + 3.2 24 ay ay ay ay ay ay + 3.1 23 pz pz pz pz pz pz + 3.1 23 ga ga ga ga ga ga + 3.1 23 ge ge ge ge ge ge + 3.1 23 tioc tioc tioc tioc tioc tioc + 3.1 23 titd titd titd titd titd titd + 3.1 23 li+ li+ li+ li+ li+ li+ + 3.1 23 na+ na+ na+ na+ na+ na+ + 3.2 24 nac+ nac+ nac+ nac+ nac+ nac+ + 3.1 23 k+ k+ k+ k+ k+ k+ + 3.1 23 rb+ rb+ rb+ rb+ rb+ rb+ + 3.1 23 cs+ cs+ cs+ cs+ cs+ cs+ + 3.1 23 mg2+ mg2+ mg2+ mg2+ mg2+ mg2+ + 3.2 24 mg2c mg2c mg2c mg2c mg2c mg2c + 3.3 25 mn4c mn4c mn4c mn4c mn4c mn4c + 3.3 25 mn3c mn3c mn3c mn3c mn3c mn3c + 3.3 25 co2c co2c co2c co2c co2c co2c + 3.3 25 ni2c ni2c ni2c ni2c ni2c ni2c + 3.3 25 lic+ lic+ lic+ lic+ lic+ lic+ + 3.1 23 ca2+ ca2+ ca2+ ca2+ ca2+ ca2+ + 3.1 23 ba2+ ba2+ ba2+ ba2+ ba2+ ba2+ + 3.1 23 cu2+ cu2+ cu2+ cu2+ cu2+ cu2+ + 3.2 24 fe2c fe2c fe2c fe2c fe2c fe2c + 3.1 26 f- f- f- f- f- f- + 3.1 23 cl- cl- cl- cl- cl- cl- + 3.1 23 br- br- br- br- br- br- + 3.1 23 i- i- i- i- i- i- + 3.1 23 so4 so4 so4 so4 so4 so4 + 3.1 34 ayt ayt ayt ayt ayt ayt + 3.1 34 py py py py py py + 3.1 34 vy vy vy vy vy vy + 3.1 35 ti4c ti4c ti4c ti4c ti4c ti4c + 3.1 35 ca2c ca2c ca2c ca2c ca2c ca2c + 3.1 36 cly- cly- cly- cly- cly- cly- + 3.1 36 nh4+ nh4+ nh4+ nh4+ nh4+ nh4+ + 3.1 36 so4y so4y so4y so4y so4y so4y + 3.1 35 sr2c sr2c sr2c sr2c sr2c sr2c + 3.2 24 hocl hocl hocl hocl hocl hocl + 3.2 27 pd2+ pd2+ pd2+ pd2+ pd2+ pd2+ + 3.4 30 lioh lioh lioh lioh lioh lioh + 3.4 30 naoh naoh naoh naoh naoh naoh + 3.4 30 koh koh koh koh koh koh + 3.4 30 foh foh foh foh foh foh + 3.4 30 cloh cloh cloh cloh cloh cloh + 3.4 33 beoh beoh beoh beoh beoh beoh + 2.1 26 al si al si si si + 2.1 26 Pt Pt Br c c c + 2.1 26 Pd Pd Br c c c + 2.1 26 Au Au Br c c c + 2.1 26 Ag Ag Br c c c + 2.1 26 Sn Na Br c c c + 2.1 26 K Pb Br c c c + 2.1 26 Li Li Br c c c + 2.1 26 Mo Mo Br c c c + 2.1 26 Fe Fe Br c c c + 2.1 26 W W Br c c c + 2.1 26 Ni Ni Br c c c + 2.1 26 Cr Cr Br c c c + 2.1 26 Cu Cu Br c c c + 2.1 26 Pb Pb Br c c c + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_ + 2.0 18 c c c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 co c c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 18 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_ + 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 18 ni n ni ni_ n_ np_ n_ np_ n_ np_ + 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_ + 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_ + 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_ + 3.0 22 no n n n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_ + 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ + 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_ + 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_ + 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ + 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_ + 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_ + 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_ + 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ + 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 3.1 23 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_ + 3.2 24 sy sy sy sy_ sy_ sy_ sy_ sy_ sy_ sy_ + 3.2 34 py py py py_ py_ py_ py_ py_ py_ py_ + 3.2 34 vy vy vy vy_ vy_ vy_ vy_ vy_ vy_ vy_ + 3.2 35 ti4c ti4c ti4c ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ + 3.2 35 ca2c ca2c ca2c ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ + 3.2 36 cly- cly- cly- cly-_ cly-_ cly-_ cly-_ cly-_ cly-_ cly-_ + 3.2 36 so4y so4y so4y so4y_ so4y_ so4y_ so4y_ so4y_ so4y_ so4y_ + 3.2 36 nh4+ nh4+ nh4+ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ + 3.2 35 sr2c sr2c sr2c sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ + 3.2 34 ayt ayt ayt ayt_ ayt_ ayt_ ayt_ ayt_ ayt_ ayt_ + 3.1 23 oz oz oz oz_ oz_ oz_ oz_ oz_ oz_ oz_ + 3.2 24 oy oy oy oy_ oy_ oy_ oy_ oy_ oy_ oy_ + 3.1 23 az az az az_ az_ az_ az_ az_ az_ az_ + 3.2 24 ay ay ay ay_ ay_ ay_ ay_ ay_ ay_ ay_ + 3.1 23 pz pz pz pz_ pz_ pz_ pz_ pz_ pz_ pz_ + 3.1 23 ga ga ga ga_ ga_ ga_ ga_ ga_ ga_ ga_ + 3.1 23 ge ge ge ge_ ge_ ge_ ge_ ge_ ge_ ge_ + 3.1 23 tioc tioc tioc tioc_ tioc_ tioc_ tioc_ tioc_ tioc_ tioc_ + 3.1 23 titd titd titd titd_ titd_ titd_ titd_ titd_ titd_ titd_ + 3.1 23 li+ li+ li+ li+_ li+_ li+_ li+_ li+_ li+_ li+_ + 3.1 23 na+ na+ na+ na+_ na+_ na+_ na+_ na+_ na+_ na+_ + 3.2 24 nac+ nac+ nac+ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_ + 3.1 23 k+ k+ k+ k+_ k+_ k+_ k+_ k+_ k+_ k+_ + 3.1 23 rb+ rb+ rb+ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_ + 3.1 23 cs+ cs+ cs+ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_ + 3.1 23 mg2+ mg2+ mg2+ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ + 3.2 24 mg2c mg2c mg2c mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ + 3.3 25 mn4c mn4c mn4c mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ + 3.3 25 mn3c mn3c mn3c mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ + 3.3 25 co2c co2c co2c co2c_ co2c_ co2c_ co2c_ co2c_ co2c_ co2c_ + 3.3 25 ni2c ni2c ni2c ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ + 3.3 25 lic+ lic+ lic+ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_ + 3.1 23 ca2+ ca2+ ca2+ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ + 3.1 23 ba2+ ba2+ ba2+ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ + 3.1 23 cu2+ cu2+ cu2+ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ + 3.2 24 fe2c fe2c fe2c fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ + 3.1 26 f- f- f- f-_ f-_ f-_ f-_ f-_ f-_ f-_ + 3.1 23 cl- cl- cl- cl-_ cl-_ cl-_ cl-_ cl-_ cl-_ cl-_ + 3.1 23 br- br- br- br-_ br-_ br-_ br-_ br-_ br-_ br-_ + 3.1 23 i- i- i- i-_ i-_ i-_ i-_ i-_ i-_ i-_ + 3.1 23 so4 so4 so4 so4_ so4_ so4_ so4_ so4_ so4_ so4_ + 3.2 24 hocl hocl hocl hocl_ hocl_ hocl_ hocl_ hocl_ hocl_ hocl_ + 3.2 27 pd2+ pd2+ pd2+ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ + 3.4 30 lioh lioh lioh lioh_ lioh_ lioh_ lioh_ lioh_ lioh_ lioh_ + 3.4 30 naoh naoh naoh naoh_ naoh_ naoh_ naoh_ naoh_ naoh_ naoh_ + 3.4 30 koh koh koh koh_ koh_ koh_ koh_ koh_ koh_ koh_ + 3.4 30 foh foh foh foh_ foh_ foh_ foh_ foh_ foh_ foh_ + 3.4 30 cloh cloh cloh cloh_ cloh_ cloh_ cloh_ cloh_ cloh_ cloh_ + 3.4 33 beoh beoh beoh beoh_ beoh_ beoh_ beoh_ beoh_ beoh_ beoh_ + 2.1 26 al si si al_ si_ si_ si_ si_ si_ si_ + 2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_ + 2.1 27 W W W c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_ + + + + +#hbond_definition cvff + + 1.0 1 distance 2.5000 + 1.0 1 angle 90.0000 + 1.0 1 donors hn h* + 1.0 1 acceptors o' o o* + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 3.0 22 no o- 1.2178 140.2486 2.0000 + 3.0 22 no cp 1.4720 87.8132 2.0000 + 3.0 22 c' cp 1.4720 87.8132 2.0000 + 1.0 1 c o 1.4250 68.3000 2.0000 + 1.0 1 c h 1.1050 108.6000 1.7710 + 1.0 1 c c 1.5260 88.0000 1.9150 + 1.0 1 c c' 1.5200 76.0000 1.9300 + 1.0 1 c' o' 1.2300 145.0000 2.0600 + 1.0 1 n hn 1.0260 93.0000 2.2800 + 1.0 1 n lp 1.0260 93.0000 2.2800 + 1.0 1 n c' 1.3200 97.0000 2.0000 + 1.0 1 n cr 1.3200 97.0000 2.0000 + 1.0 1 c n 1.4600 72.0000 2.2900 + 1.0 1 n1 cr 1.3200 97.0000 2.0000 + 1.0 1 n1 hn 1.0260 93.0000 2.2800 + 1.0 1 n1 lp 1.0260 93.0000 2.2800 + 1.0 1 c n1 1.4600 72.0000 2.2900 + 1.0 1 oh ho 0.9600 104.0000 2.2800 + 1.0 1 oh lp 0.9600 104.0000 2.2800 + 1.0 1 oh c 1.4200 96.0000 2.0000 + 1.0 1 o ho 0.9600 95.0000 2.2800 + 1.0 1 o lp 0.9600 95.0000 2.2800 + 1.0 1 c' h 1.1050 108.6000 1.7710 + 1.0 1 c' o 1.3700 100.0000 2.0000 + 1.0 1 c' oh 1.3700 100.0000 2.0000 + 1.0 1 c' o- 1.2500 135.0000 2.0000 + 1.0 1 cp h 1.0800 116.0000 1.7700 + 1.0 1 cp cp 1.3400 120.0000 2.0000 + 1.0 1 cp c 1.5100 76.0000 1.9300 + 1.0 1 cp oh 1.3700 96.0000 2.0000 + 1.0 1 sh hs 1.3300 87.5000 1.7700 + 1.0 1 sh lp 1.3300 87.5000 1.7700 + 1.0 1 c sh 1.8200 57.0000 2.0000 + 1.0 1 c s 1.8000 57.0000 2.0000 + 1.0 1 c s1 1.8000 57.0000 2.0000 + 1.0 1 s s 2.0000 45.0000 2.0000 + 1.0 1 s1 s1 2.0000 45.0000 2.0000 + 1.0 1 n2 hn 1.0260 88.0000 2.2800 + 1.0 1 n2 lp 1.0260 88.0000 2.2800 + 1.0 1 c n2 1.4700 68.0000 2.2900 + 1.0 1 n2 c' 1.3200 97.0000 2.0000 + 1.0 1 n2 cr 1.3200 97.0000 2.0000 + 1.0 1 n2 cp 1.3200 97.0000 2.0000 + 1.0 1 n3 hn 1.0260 88.0000 2.2800 + 1.0 1 n3 lp 1.0260 88.0000 2.2800 + 1.0 1 c n3 1.4700 68.0000 2.2900 + 1.0 1 n4 hn 1.0260 88.0000 2.2800 + 1.0 1 n4 lp 1.0260 88.0000 2.2800 + 1.0 1 c n4 1.4700 68.0000 2.2900 + 1.0 1 cp np 1.2600 140.0000 2.0000 + 1.0 1 np hn 1.0260 93.0000 2.2800 + 1.0 1 np lp 1.0260 93.0000 2.2800 + 1.0 1 cp c5 1.3400 70.0000 2.0000 + 1.0 1 c5 h 1.0800 116.0000 1.7700 + 1.0 1 c5 c5 1.3900 70.0000 2.0000 + 1.0 1 c5 c 1.5100 76.0000 1.9300 + 1.0 1 c5 np 1.3800 80.0000 2.0000 + 1.2 3 c5 o 1.3700 105.0000 2.0000 + 1.3 8 c5 op 1.3700 105.0000 2.0000 + 1.2 3 c5 s 1.7300 57.0000 2.0000 + 1.3 6 cs h 1.0800 121.0000 1.7700 + 1.3 6 cs c5 1.3630 100.0000 2.0000 + 1.3 6 sp cs 1.7106 80.0000 2.0000 + 1.0 1 ci h 1.0800 116.0000 1.7700 + 1.0 1 ci ci 1.3900 70.0000 2.0000 + 1.0 1 ci c 1.5100 76.0000 1.9300 + 1.0 1 ci ni 1.3800 80.0000 2.0000 + 1.0 1 ni hn 1.0260 93.0000 2.2800 + 1.0 1 ni lp 1.0260 93.0000 2.2800 + 1.0 1 cp n 1.4200 70.0000 2.0000 + 1.0 1 o* h* 0.9600 104.0000 2.2800 + 3.4 33 o* beoh 1.5000 5.7319 1.0000 + 1.0 1 o* lp 0.9600 104.0000 2.2800 + 1.0 1 p oh 1.5700 75.0000 2.0000 + 1.0 1 p o' 1.5300 140.0000 2.0000 + 1.0 1 p o 1.6100 61.3000 2.0000 + 1.0 1 p o- 1.5300 120.0000 2.0000 + 1.0 1 p h 1.5000 56.0000 2.0000 + 1.0 1 p lp 1.5000 56.0000 2.0000 + 1.0 1 np c 1.4750 84.2000 2.0000 + 1.0 1 n= c 1.4750 84.2000 2.0000 + 2.0 19 n=1 c 1.4750 84.2000 2.0000 + 2.0 19 n=2 c 1.4750 84.2000 2.0000 + 1.0 1 c= n= 1.2600 140.0000 2.0000 + 2.0 19 c= n=1 1.2600 140.0000 2.0000 + 2.0 19 c=1 n= 1.2600 140.0000 2.0000 + 1.0 1 cr n= 1.2600 140.0000 2.0000 + 2.0 19 cr n=1 1.2600 140.0000 2.0000 + 2.0 19 cr n=2 1.2600 140.0000 2.0000 + 1.0 1 c= c' 1.5000 80.7000 2.0000 + 2.0 19 c=1 c' 1.5000 80.7000 2.0000 + 2.0 19 c=2 c' 1.5000 80.7000 2.0000 + 1.0 1 c= c 1.5000 80.7000 2.0000 + 2.0 19 c=1 c 1.5000 80.7000 2.0000 + 2.0 19 c=2 c 1.5000 80.7000 2.0000 + 1.0 1 c= c= 1.3300 163.8000 2.0000 + 2.0 19 c= c=1 1.3300 163.8000 2.0000 + 1.0 1 c= h 1.0900 90.4000 2.0000 + 2.0 19 c=1 h 1.0900 90.4000 2.0000 + 2.0 19 c=2 h 1.0900 90.4000 2.0000 + 1.0 1 f c 1.3630 124.0000 2.0000 + 1.0 1 f lp 1.3630 124.0000 2.0000 + 1.0 1 cl c 1.7610 78.5000 2.0000 + 1.0 1 cl lp 1.7610 78.5000 2.0000 + 1.0 1 br c 1.9200 55.9000 2.0000 + 1.0 1 br lp 1.9200 55.9000 2.0000 + 1.0 1 f cp 1.3630 124.0000 2.0000 + 1.0 1 cl cp 1.7610 78.5000 2.0000 + 1.0 1 br cp 1.9200 55.9000 2.0000 + 1.0 1 si c 1.8090 59.5000 2.0000 + 1.0 1 si h 1.3820 55.6000 2.0000 + 1.0 1 si o 1.6650 98.2000 2.0000 + 1.3 4 h h 0.74611 104.207 1.9561 + 1.3 4 d d 0.74164 106.010 1.9382 + 1.3 4 f f 1.417 37.5 2.6284 + 1.3 4 cl cl 1.988 58.066 2.0183 + 1.3 4 br br 2.290 46.336 1.9469 + 1.3 4 i i 2.662 36.46 1.8383 + 1.3 4 o o 1.208 118.86 2.6484 + 1.3 4 nz nz 1.09758 226.8 2.6829 + 1.3 5 nt nt 1.09758 226.8 2.6829 + 1.3 7 c' s' 1.6110 169.3000 1.7361 + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 3.1 23 mg2+ cl- 1.6200 000.0000 + 3.1 23 sz oz 1.6200 000.0000 + 3.2 24 sy oy 1.6200 000.0000 + 3.2 34 py oy 1.6200 000.0000 + 3.2 34 vy oy 1.6200 000.0000 + 3.2 35 ti4c oy 1.6200 000.0000 + 3.2 35 ca2c oy 1.6200 000.0000 + 3.2 36 cly- oy 1.6200 000.0000 + 3.2 36 nh4+ oy 1.6200 000.0000 + 3.2 36 so4y oy 1.6200 000.0000 + 3.2 35 sr2c oy 1.6200 000.0000 + 3.2 34 ayt oy 1.6200 000.0000 + 3.1 23 az oz 1.6200 000.0000 + 3.2 24 ay oy 1.6200 000.0000 + 3.1 23 pz oz 1.6200 000.0000 + 3.1 23 ga oz 1.6200 000.0000 + 3.1 23 ge oz 1.6200 000.0000 + 3.1 23 tioc oz 1.6200 000.0000 + 3.1 23 titd oz 1.6200 000.0000 + 3.1 23 li+ oz 1.6200 000.0000 + 3.1 23 na+ oz 1.6200 000.0000 + 3.2 24 nac+ oy 1.6200 000.0000 + 3.1 23 k+ oz 1.6200 000.0000 + 3.1 23 rb+ oz 1.6200 000.0000 + 3.1 23 cs+ oz 1.6200 000.0000 + 3.1 23 mg2+ oz 1.6200 000.0000 + 3.2 24 mg2c oy 1.6200 000.0000 + 3.3 25 mn4c oy 1.6200 000.0000 + 3.3 25 mn3c oy 1.6200 000.0000 + 3.3 25 co2c oy 1.6200 000.0000 + 3.3 25 ni2c oy 1.6200 000.0000 + 3.3 25 lic+ oy 1.6200 000.0000 + 3.1 23 ca2+ oz 1.6200 000.0000 + 3.1 23 ba2+ oz 1.6200 000.0000 + 3.1 23 cu2+ oz 1.6200 000.0000 + 3.2 24 fe2c oy 1.6200 000.0000 + 3.1 26 f- oz 1.6200 000.0000 + 3.1 23 cl- oz 1.6200 000.0000 + 3.1 23 br- oz 1.6200 000.0000 + 3.1 23 i- oz 1.6200 000.0000 + 3.1 23 so4 oz 1.6200 000.0000 + 3.2 24 hocl oy 1.6200 000.0000 + 3.2 27 pd2+ oy 1.6200 000.0000 + 3.4 30 lioh o* 1.6200 000.0000 + 3.4 30 naoh o* 1.6200 000.0000 + 3.4 30 koh o* 1.6200 000.0000 + 3.4 30 foh o* 1.6200 000.0000 + 3.4 30 cloh o* 1.6200 000.0000 + 3.4 33 beoh o* 1.6200 000.0000 + 3.0 22 no o- 1.2178 560.9942 + 3.0 22 no cp 1.4720 351.2527 + 3.0 22 c' cp 1.4720 351.2527 + 1.0 1 c o 1.4250 273.2000 + 1.0 1 c h 1.1050 340.6175 + 1.0 1 c c 1.5260 322.7158 + 1.0 1 c c' 1.5200 283.0924 + 1.0 1 c' o' 1.2300 615.3220 + 1.0 1 n hn 1.0260 483.4512 + 1.0 1 n lp 1.0260 483.4512 + 1.0 1 n c' 1.3200 388.0000 + 1.0 1 n cr 1.3200 388.0000 + 1.0 1 c n 1.4600 377.5752 + 1.0 1 n1 cr 1.3200 388.0000 + 1.0 1 n1 hn 1.0260 483.4512 + 1.0 1 n1 lp 1.0260 483.4512 + 1.0 1 c n1 1.4600 377.5752 + 1.0 1 oz ho 0.9600 540.6336 + 1.0 1 oh ho 0.9600 540.6336 + 1.0 1 oh lp 0.9600 540.6336 + 1.0 1 oh c 1.4200 384.0000 + 1.0 1 o ho 0.9600 493.8480 + 1.0 1 o lp 0.9600 493.8480 + 1.0 1 c' h 1.1050 340.6175 + 1.0 1 c' o 1.3700 400.0000 + 1.0 1 c' oh 1.3700 400.0000 + 1.0 1 c' o- 1.2500 540.0000 + 1.0 1 cp h 1.0800 363.4164 + 1.0 1 cp cp 1.3400 480.0000 + 1.0 1 cp c 1.5100 283.0924 + 1.0 1 cp oh 1.3700 384.0000 + 1.0 1 sh hs 1.3300 274.1288 + 1.0 1 sh lp 1.3300 274.1288 + 1.0 1 c sh 1.8200 228.0000 + 1.0 1 c s 1.8000 228.0000 + 1.0 1 c s1 1.8000 228.0000 + 1.0 1 s s 2.0000 180.0000 + 1.0 1 s1 s1 2.0000 180.0000 + 1.0 1 n2 hn 1.0260 457.4592 + 1.0 1 n2 lp 1.0260 457.4592 + 1.0 1 c n2 1.4700 356.5988 + 1.0 1 n2 c' 1.3200 388.0000 + 1.0 1 n2 cr 1.3200 388.0000 + 1.0 1 n2 cp 1.3200 388.0000 + 1.0 1 n3 hn 1.0260 457.4592 + 1.0 1 n3 lp 1.0260 457.4592 + 1.0 1 c n3 1.4700 356.5988 + 1.0 1 n4 hn 1.0260 457.4592 + 1.0 1 n4 lp 1.0260 457.4592 + 1.0 1 c n4 1.4700 356.5988 + 1.0 1 cp np 1.2600 560.0000 + 1.0 1 np hn 1.0260 483.4512 + 1.0 1 np lp 1.0260 483.4512 + 1.0 1 cp c5 1.3400 280.0000 + 1.0 1 c5 h 1.0800 363.4164 + 1.0 1 c5 c5 1.3900 280.0000 + 1.0 1 c5 c 1.5100 283.0924 + 1.0 1 c5 np 1.3800 320.0000 + 1.2 3 c5 o 1.3700 420.0000 + 1.3 8 c5 op 1.3700 420.0000 + 1.2 3 c5 s 1.7300 228.0000 + 1.3 6 cs h 1.0800 379.0809 + 1.3 6 cs c5 1.3630 400.0000 + 1.3 6 sp cs 1.7106 320.0000 + 1.0 1 ci h 1.0800 363.4164 + 1.0 1 ci ci 1.3900 280.0000 + 1.0 1 ci c 1.5100 283.0924 + 1.0 1 ci ni 1.3800 320.0000 + 1.0 1 ni hn 1.0260 483.4512 + 1.0 1 ni lp 1.0260 483.4512 + 1.0 1 cp n 1.4200 280.0000 + 1.0 1 o* h* 0.9600 540.6336 + 1.0 1 o* lp 0.9600 540.6336 + 1.0 1 p oh 1.5700 300.0000 + 1.0 1 p o' 1.5300 560.0000 + 1.0 1 p o 1.6100 245.2000 + 1.0 1 p o- 1.5300 480.0000 + 1.0 1 p h 1.5000 224.0000 + 1.0 1 p lp 1.5000 224.0000 + 1.0 1 np c 1.4750 336.8000 + 1.0 1 n= c 1.4750 336.8000 + 2.0 19 n=1 c 1.4750 336.8000 + 2.0 19 n=2 c 1.4750 336.8000 + 1.0 1 c= n= 1.2600 560.0000 + 2.0 19 c= n=1 1.2600 560.0000 + 2.0 19 c=1 n= 1.2600 560.0000 + 1.0 1 cr n= 1.2600 560.0000 + 2.0 19 cr n=1 1.2600 560.0000 + 2.0 19 cr n=2 1.2600 560.0000 + 1.0 1 c= c' 1.5000 322.8000 + 2.0 19 c=1 c' 1.5000 322.8000 + 2.0 19 c=2 c' 1.5000 322.8000 + 1.0 1 c= c 1.5000 322.8000 + 2.0 19 c=1 c 1.5000 322.8000 + 2.0 19 c=2 c 1.5000 322.8000 + 1.0 1 c= c= 1.3300 655.2000 + 2.0 19 c=1 c= 1.3300 655.2000 + 1.0 1 c= h 1.0900 361.6000 + 2.0 19 c=1 h 1.0900 361.6000 + 2.0 19 c=2 h 1.0900 361.6000 + 1.0 1 f c 1.3630 496.0000 + 1.0 1 f lp 1.3630 496.0000 + 1.0 1 cl c 1.7610 314.0000 + 1.0 1 cl lp 1.7610 314.0000 + 1.0 1 br c 1.9200 223.6000 + 1.0 1 br lp 1.9200 223.6000 + 1.0 1 f cp 1.3630 496.0000 + 1.0 1 cl cp 1.7610 314.0000 + 1.0 1 br cp 1.9200 223.6000 + 1.0 1 si c 1.8090 238.0000 + 1.0 1 si h 1.3820 222.4000 + 1.0 1 si o 1.6650 392.8000 + 1.3 4 h h 0.74611 398.75 + 1.3 4 d d 0.74164 398.24 + 1.3 4 f f 1.417 259.07 + 1.3 4 cl cl 1.988 236.55 + 1.3 4 br br 2.290 175.64 + 1.3 4 i i 2.662 123.21 + 1.3 4 o o 1.208 833.72 + 1.3 4 nz nz 1.09758 1632.51 + 1.3 5 nt nt 1.09758 1632.51 + 1.3 7 c' s' 1.6110 510.2775 + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 3.1 23 mg2+ cl- mg2+ 144.0000 00.0000 + 3.1 23 mg2+ oz sz 144.0000 00.0000 + 3.1 23 cl- mg2+ cl- 144.0000 00.0000 + 3.1 23 oz mg2+ cl- 144.0000 00.0000 + 3.2 24 sy oy sy 144.0000 00.0000 + 3.2 34 py oy py 144.0000 00.0000 + 3.2 34 vy oy vy 144.0000 00.0000 + 3.2 35 ti4c oy ti4c 144.0000 00.0000 + 3.2 35 ca2c oy ca2c 144.0000 00.0000 + 3.2 36 nh4+ oy nh4+ 144.0000 00.0000 + 3.2 36 so4y oy so4y 144.0000 00.0000 + 3.2 36 cly- oy cly- 144.0000 00.0000 + 3.2 35 sr2c oy sr2c 144.0000 00.0000 + 3.2 34 ayt oy ayt 144.0000 00.0000 + 3.2 24 ay oy ay 144.0000 00.0000 + 3.1 23 sz oz sz 144.0000 00.0000 + 3.1 23 az oz az 144.0000 00.0000 + 3.1 23 pz oz pz 144.0000 00.0000 + 3.1 23 ga oz ga 144.0000 00.0000 + 3.1 23 ge oz ge 144.0000 00.0000 + 3.1 23 tioc oz tioc 144.0000 00.0000 + 3.1 23 titd oz titd 144.0000 00.0000 + 3.1 23 li+ oz li+ 144.0000 00.0000 + 3.1 23 na+ oz na+ 144.0000 00.0000 + 3.2 24 nac+ oy nac+ 144.0000 00.0000 + 3.1 23 k+ oz k+ 144.0000 00.0000 + 3.1 23 rb+ oz rb+ 144.0000 00.0000 + 3.1 23 cs+ oz cs+ 144.0000 00.0000 + 3.1 23 mg2+ oz mg2+ 144.0000 00.0000 + 3.3 24 mg2c oy mg2c 144.0000 00.0000 + 3.2 25 mn4c oy mn4c 144.0000 00.0000 + 3.3 25 mn3c oy mn3c 144.0000 00.0000 + 3.3 25 co2c oy co2c 144.0000 00.0000 + 3.3 25 ni2c oy ni2c 144.0000 00.0000 + 3.3 25 lic+ oy lic+ 144.0000 00.0000 + 3.1 23 ca2+ oz ca2+ 144.0000 00.0000 + 3.1 23 ba2+ oz ba2+ 144.0000 00.0000 + 3.1 23 cu2+ oz cu2+ 144.0000 00.0000 + 3.2 24 fe2c oy fe2c 144.0000 00.0000 + 3.1 26 f- oz f- 144.0000 00.0000 + 3.1 23 cl- oz cl- 144.0000 00.0000 + 3.1 23 br- oz br- 144.0000 00.0000 + 3.1 23 i- oz i- 144.0000 00.0000 + 3.1 23 so4 oz so4 144.0000 00.0000 + 3.2 24 hocl oy hocl 144.0000 00.0000 + 3.2 27 pd2+ oy pd2+ 144.0000 00.0000 + 3.4 30 lioh o* lioh 144.0000 00.0000 + 3.4 30 naoh o* naoh 144.0000 00.0000 + 3.4 30 koh o* koh 144.0000 00.0000 + 3.4 30 foh o* foh 144.0000 00.0000 + 3.4 30 cloh o* cloh 144.0000 00.0000 + 3.4 33 beoh o* beoh 144.0000 00.0000 + 3.4 33 beoh o* h* 144.0000 00.0000 + 3.0 22 cp cp c' 120.0000 34.6799 + 3.0 22 cp c' o 120.0000 54.4949 + 3.0 22 cp c' o' 120.0000 54.4949 + 3.0 22 cp cp no 120.0000 34.6799 + 3.0 22 cp no o- 120.0000 54.4949 + 3.0 22 o- no o- 120.0000 113.5731 + 1.0 1 c o c' 109.5000 60.0000 + 1.0 1 h c h 106.4000 39.5000 + 1.0 1 h c c 110.0000 44.4000 + 1.0 1 c c c 110.5000 46.6000 + 1.0 1 c c' o' 120.0000 68.0000 + 1.0 1 h c c' 109.5000 45.0000 + 1.0 1 c c c' 110.5000 46.6000 + 1.0 1 c' n hn 115.0000 37.5000 + 1.0 1 c' n c 118.0000 111.0000 + 1.0 1 hn n c 122.0000 35.0000 + 1.0 1 n c c 109.5000 50.0000 + 1.0 1 n c h 109.5000 51.5000 + 1.0 1 n c c' 109.5000 50.0000 + 1.0 1 c c' n 114.1000 53.5000 + 1.0 1 o' c' n 120.0000 68.0000 + 1.0 1 c o ho 106.0000 58.5000 + 1.0 1 o c h 109.5000 57.0000 + 1.0 1 c c o 109.5000 70.0000 + 1.0 1 o c o 109.5000 70.0000 + 1.0 1 hn n hn 125.0000 33.0000 + 1.0 1 o' c' o 123.0000 145.0000 + 1.0 1 c c' o 110.0000 122.8000 + 1.0 1 c' o ho 112.0000 50.0000 + 1.0 1 h c' o 110.0000 55.0000 + 1.0 1 h c' o' 120.0000 55.0000 + 1.0 1 o- c' o- 123.0000 145.0000 + 1.0 1 c c' o- 120.0000 68.0000 + 1.0 1 h c' o- 120.0000 55.0000 + 1.0 1 c n c 120.0000 37.0000 + 1.0 1 h c' n 120.0000 45.0000 + 1.0 1 cp cp h 120.0000 37.0000 + 1.0 1 cp cp cp 120.0000 90.0000 + 1.0 1 h c cp 110.0000 44.4000 + 1.0 1 c cp cp 120.0000 44.2000 + 1.0 1 c c cp 110.5000 46.6000 + 1.0 1 cp o ho 109.0000 50.0000 + 1.0 1 o cp cp 120.0000 60.0000 + 1.0 1 c sh hs 96.0000 48.0000 + 1.0 1 h c sh 109.0000 45.0000 + 1.0 1 h c s 109.0000 45.0000 + 1.0 1 c c sh 109.0000 62.0000 + 1.0 1 c c s 109.0000 62.0000 + 1.0 1 c s c 99.0000 58.0000 + 1.0 1 c s s 109.5000 75.0000 + 1.0 1 h c n3 109.5000 57.3000 + 1.0 1 hn n3 hn 105.5000 36.0000 + 1.0 1 c n3 c 112.0000 86.3000 + 1.0 1 c n3 hn 110.0000 41.6000 + 1.0 1 c c n3 109.5000 50.0000 + 1.0 1 np cp np 134.0000 102.0000 + 1.0 1 cp cp np 120.0000 90.0000 + 1.0 1 h cp np 120.0000 50.0000 + 1.0 1 cp np cp 114.0000 75.1000 + 1.0 1 cp np hn 120.0000 27.5000 + 1.0 1 h cp c5 120.0000 37.0000 + 1.0 1 cp cp c5 120.0000 90.0000 + 1.0 1 cp c5 c5 120.0000 90.0000 + 1.0 1 c5 c5 h 120.0000 37.0000 + 1.0 1 c5 c5 c5 120.0000 90.0000 + 1.0 1 h c c5 110.0000 44.4000 + 1.0 1 c c5 c5 120.0000 44.2000 + 1.0 1 c c c5 110.5000 46.6000 + 1.0 1 np c5 np 134.0000 102.0000 + 1.0 1 c5 c5 np 120.0000 90.0000 + 1.0 1 cp c5 np 120.0000 90.0000 + 1.0 1 h c5 np 120.0000 40.0000 + 1.0 1 c5 np c5 114.0000 75.1000 + 1.0 1 c5 np hn 120.0000 27.5000 + 1.0 1 c c5 np 120.0000 50.0000 + 1.0 1 n c' n 120.0000 102.0000 + 1.0 1 cp o c 109.5000 50.0000 + 1.0 1 np cp n 120.0000 102.0000 + 1.0 1 cp cp n 120.0000 102.0000 + 1.0 1 hn n cp 115.0000 37.5000 + 1.0 1 n3 c c' 109.5000 50.0000 + 1.0 1 cp c cp 110.5000 46.6000 + 1.0 1 c o c 109.5000 60.0000 + 1.0 1 h* o* h* 104.5000 50.0000 + 1.0 1 p o c 120.0000 72.0000 + 1.0 1 p o p 120.0000 72.0000 + 1.0 1 o p o 109.5000 110.0000 + 1.0 1 o' p o 109.5000 110.0000 + 1.0 1 o' p o' 109.5000 110.0000 + 1.0 1 o- p o- 109.5000 110.0000 + 1.0 1 o p o- 109.5000 110.0000 + 1.0 1 h p o- 109.5000 80.0000 + 1.0 1 c5 np c 128.8000 70.0000 + 1.0 1 np c o 109.5000 80.0000 + 1.0 1 np c h 109.5000 80.0000 + 1.0 1 np c c 109.5000 80.0000 + 1.0 1 c= c' n 114.1000 53.5000 + 2.0 19 c=1 c' n 114.1000 53.5000 + 2.0 19 c=2 c' n 114.1000 53.5000 + 1.0 1 c' c= c= 122.3000 36.2000 + 2.0 19 c' c=1 c= 122.3000 36.2000 + 2.0 19 c' c=2 c= 122.3000 36.2000 + 2.0 19 c' c= c=1 122.3000 36.2000 + 2.0 19 c' c=1 c=1 122.3000 36.2000 + 2.0 19 c' c=2 c=1 122.3000 36.2000 + 2.0 19 c' c= c=2 122.3000 36.2000 + 2.0 19 c' c=1 c=2 122.3000 36.2000 + 2.0 19 c' c=2 c=2 122.3000 36.2000 + 1.0 1 c c= c= 122.3000 36.2000 + 2.0 19 c c=1 c= 122.3000 36.2000 + 2.0 19 c c=2 c= 122.3000 36.2000 + 2.0 19 c c= c=1 122.3000 36.2000 + 2.0 19 c c=1 c=1 122.3000 36.2000 + 2.0 19 c c=2 c=1 122.3000 36.2000 + 2.0 19 c c= c=2 122.3000 36.2000 + 2.0 19 c c=1 c=2 122.3000 36.2000 + 2.0 19 c c=2 c=2 122.3000 36.2000 + 1.0 1 c c= h 120.0000 37.5000 + 2.0 19 c c=1 h 120.0000 37.5000 + 2.0 19 c c=2 h 120.0000 37.5000 + 1.0 1 c= c c= 110.5000 46.6000 + 2.0 19 c=1 c c= 110.5000 46.6000 + 2.0 19 c=2 c c= 110.5000 46.6000 + 2.0 19 c=1 c c=1 110.5000 46.6000 + 2.0 19 c=1 c c=2 110.5000 46.6000 + 2.0 19 c=2 c c=2 110.5000 46.6000 + 1.0 1 c' c c= 110.5000 46.6000 + 2.0 19 c' c c=1 110.5000 46.6000 + 2.0 19 c' c c=2 110.5000 46.6000 + 1.0 1 h c c= 110.0000 44.4000 + 2.0 19 h c c=1 110.0000 44.4000 + 2.0 19 h c c=2 110.0000 44.4000 + 1.0 1 c= c= h 121.2000 33.8000 + 2.0 19 c=1 c= h 121.2000 33.8000 + 2.0 19 c=2 c= h 121.2000 33.8000 + 2.0 19 c= c=1 h 121.2000 33.8000 + 2.0 19 c=1 c=1 h 121.2000 33.8000 + 2.0 19 c=2 c=1 h 121.2000 33.8000 + 2.0 19 c= c=2 h 121.2000 33.8000 + 2.0 19 c=1 c=2 h 121.2000 33.8000 + 2.0 19 c=2 c=2 h 121.2000 33.8000 + 1.0 1 c= c= np 120.0000 90.0000 + 2.0 19 c=1 c= np 120.0000 90.0000 + 2.0 19 c=2 c= np 120.0000 90.0000 + 2.0 19 c= c=1 np 120.0000 90.0000 + 2.0 19 c=1 c=1 np 120.0000 90.0000 + 2.0 19 c=2 c=1 np 120.0000 90.0000 + 2.0 19 c= c=2 np 120.0000 90.0000 + 2.0 19 c=1 c=2 np 120.0000 90.0000 + 2.0 19 c=2 c=2 np 120.0000 90.0000 + 1.0 1 c= np c= 114.0000 75.1000 + 2.0 19 c=1 np c= 114.0000 75.1000 + 2.0 19 c=2 np c= 114.0000 75.1000 + 2.0 19 c=1 np c=1 114.0000 75.1000 + 2.0 19 c=1 np c=2 114.0000 75.1000 + 2.0 19 c=2 np c=2 114.0000 75.1000 + 1.0 1 o' c' c= 120.0000 50.0000 + 2.0 19 o' c' c=1 120.0000 50.0000 + 2.0 19 o' c' c=2 120.0000 50.0000 + 1.0 1 c c= c' 120.0000 50.0000 + 2.0 19 c c=1 c' 120.0000 50.0000 + 2.0 19 c c=2 c' 120.0000 50.0000 + 1.0 1 h c= np 120.0000 40.0000 + 2.0 19 h c=1 np 120.0000 40.0000 + 2.0 19 h c=2 np 120.0000 40.0000 + 1.0 1 c np c= 120.0000 50.0000 + 2.0 19 c np c=1 120.0000 50.0000 + 2.0 19 c np c=2 120.0000 50.0000 + 1.0 1 cp np c5 114.0000 75.1000 + 1.0 1 c5 cp np 120.0000 90.0000 + 1.0 1 c5 cp n 120.0000 102.0000 + 1.0 1 f c c 107.8000 99.0000 + 1.0 1 f c h 107.1000 62.0000 + 1.0 1 cl c c 107.8000 85.0000 + 1.0 1 cl c h 107.1000 67.0000 + 1.0 1 br c c 107.8000 96.0000 + 1.0 1 br c h 107.1000 56.0000 + 1.0 1 f cp cp 120.0000 99.0000 + 1.0 1 cl cp cp 120.0000 85.0000 + 1.0 1 br cp cp 120.0000 96.0000 + 1.0 1 si c h 112.3000 34.6000 + 1.0 1 c si c 113.5000 44.4000 + 1.0 1 c si h 109.1000 32.7000 + 1.0 1 h si h 112.0000 31.8000 + 1.0 1 si c si 122.5000 42.2000 + 1.0 1 c si o 117.3000 44.1000 + 1.0 1 o si h 113.4000 33.3000 + 1.0 1 si o si 149.8000 31.1000 + 1.0 1 o si o 113.1000 42.3000 + 1.0 1 si o c 124.1000 56.4000 + 1.3 5 nt nt cp 180.0 50.0 + 1.3 5 nt nt c 180.0 50.0 + 1.3 6 cs c5 c5 112.7000 70.0000 + 1.3 6 cs c5 h 124.0000 30.0000 + 1.3 6 c5 cs h 124.0000 30.0000 + 1.3 6 cs sp cs 92.5670 126.5060 + 1.3 6 sp cs c5 111.0390 88.7595 + 1.3 6 sp cs h 119.9000 30.2723 + 1.3 7 s' c' h 121.6300 40.9360 + 1.3 7 h c' h 117.0200 26.3900 + 1.3 7 c c' c 120.0000 40.0000 + 1.3 7 s' c' c 120.0000 40.0000 + 1.3 8 c5 op c5 120.0000 75.0000 + 3.2 24 oy sy oy 109.4700 00.0000 + 3.2 34 oy py oy 109.4700 00.0000 + 3.2 34 oy vy oy 109.4700 00.0000 + 3.2 35 oy ti4c oy 109.4700 00.0000 + 3.2 35 oy ca2c oy 109.4700 00.0000 + 3.2 36 oy nh4+ oy 109.4700 00.0000 + 3.2 36 oy so4y oy 109.4700 00.0000 + 3.2 36 oy cly- oy 109.4700 00.0000 + 3.2 35 oy sr2c oy 109.4700 00.0000 + 3.2 34 oy ayt oy 109.4700 00.0000 + 3.2 24 oy ay oy 109.4700 00.0000 + 3.1 23 oz sz oz 109.4700 00.0000 + 3.1 23 oz az oz 109.4700 00.0000 + 3.1 23 oz pz oz 109.4700 00.0000 + 3.1 23 oz ga oz 109.4700 00.0000 + 3.1 23 oz ge oz 109.4700 00.0000 + 3.1 23 oz tioc oz 109.4700 00.0000 + 3.1 23 oz titd oz 109.4700 00.0000 + 3.1 23 oz li+ oz 109.4700 00.0000 + 3.2 24 oy nac+ oy 109.4700 00.0000 + 3.1 23 oz na+ oz 109.4700 00.0000 + 3.1 23 oz k+ oz 109.4700 00.0000 + 3.1 23 oz rb+ oz 109.4700 00.0000 + 3.1 23 oz cs+ oz 109.4700 00.0000 + 3.2 24 oy mg2c oy 109.4700 00.0000 + 3.3 25 oy mn4c oy 109.4700 00.0000 + 3.3 25 oy mn3c oy 109.4700 00.0000 + 3.3 25 oy co2c oy 109.4700 00.0000 + 3.3 25 oy ni2c oy 109.4700 00.0000 + 3.3 25 oy lic+ oy 109.4700 00.0000 + 3.1 23 oz mg2+ oz 109.4700 00.0000 + 3.1 23 oz ca2+ oz 109.4700 00.0000 + 3.1 23 oz ba2+ oz 109.4700 00.0000 + 3.1 23 oz cu2+ oz 109.4700 00.0000 + 3.2 24 oy fe2c oy 109.4700 00.0000 + 3.1 26 oz f- oz 109.4700 00.0000 + 3.1 23 oz cl- oz 109.4700 00.0000 + 3.1 23 oz br- oz 109.4700 00.0000 + 3.1 23 oz i- oz 109.4700 00.0000 + 3.1 23 oz so4 oz 109.4700 00.0000 + 3.2 24 oy hocl oy 109.4700 00.0000 + 3.2 27 oy pd2+ oy 109.4700 00.0000 + 3.4 30 o* lioh o* 109.4700 00.0000 + 3.4 30 o* naoh o* 109.4700 00.0000 + 3.4 30 o* koh o* 109.4700 00.0000 + 3.4 30 o* foh o* 109.4700 00.0000 + 3.4 33 o* beoh o* 109.4700 00.0000 + 3.4 30 o* cloh o* 109.4700 00.0000 + 2.1 26 al oz al 149.8000 31.1000 + 2.1 26 oz al oz 113.1000 42.3000 + 2.1 26 oz al h 113.4000 33.3000 + 2.1 26 h al h 112.0000 31.8000 + 2.1 26 o al o 113.1000 42.3000 + 2.1 26 o al h 113.4000 33.3000 + + +#bond-bond cvff + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c o c' 0.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 0.0000 + 1.0 1 c c c 28.5000 + 1.0 1 c c' o' 25.0000 + 1.0 1 h c c' 2.0000 + 1.0 1 c c c' 28.5000 + 1.0 1 c' n hn 2.0000 + 1.0 1 c' n c 25.3000 + 1.0 1 hn n c 2.0000 + 1.0 1 n c c 25.0000 + 1.0 1 n c h 2.0000 + 1.0 1 n c c' 25.0000 + 1.0 1 c c' n 45.9000 + 1.0 1 o' c' n 10.0000 + 1.0 1 c o ho 0.0000 + 1.0 1 o c h 0.0000 + 1.0 1 c c o 25.0000 + 1.0 1 o c o 25.0000 + 1.0 1 hn n hn 10.0000 + 1.0 1 o' c' o 0.0000 + 1.0 1 c c' o 0.0000 + 1.0 1 c' o ho 0.0000 + 1.0 1 h c' o 0.0000 + 1.0 1 h c' o' 25.0000 + 1.0 1 o- c' o- 50.0000 + 1.0 1 c c' o- 50.0000 + 1.0 1 h c' o- 50.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 + 1.0 1 cp cp h -16.0000 + 1.0 1 cp cp cp 45.0000 + 1.0 1 h c cp 0.0000 + 1.0 1 c cp cp 0.0000 + 1.0 1 c c cp 28.5000 + 1.0 1 cp o ho 0.0000 + 1.0 1 o cp cp 50.0000 + 1.0 1 c sh hs 0.0000 + 1.0 1 h c sh 0.0000 + 1.0 1 h c s 0.0000 + 1.0 1 c c sh 2.0000 + 1.0 1 c c s 2.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 + 1.0 1 h c n3 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 + 1.0 1 c c n3 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 + 1.0 1 h cp np 0.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 + 1.0 1 h cp c5 -16.0000 + 1.0 1 cp cp c5 45.0000 + 1.0 1 cp c5 c5 0.0000 + 1.0 1 c5 c5 h -16.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 0.0000 + 1.0 1 c c5 c5 0.0000 + 1.0 1 c c c5 28.5000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 + 1.0 1 cp c5 np 0.0000 + 1.0 1 h c5 np 0.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 + 1.0 1 c c5 np 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 + 1.0 1 np cp n 0.0000 + 1.0 1 cp cp n 0.0000 + 1.0 1 hn n cp 2.0000 + 1.0 1 n3 c c' 25.0000 + 1.0 1 cp c cp 28.5000 + 1.0 1 c o c 0.0000 + 1.0 1 h* o* h* -14.5000 + 1.0 1 p o c 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 80.0000 + 1.0 1 o' p o 40.0000 + 1.0 1 o' p o' 40.0000 + 1.0 1 o- p o- 40.0000 + 1.0 1 o p o- 40.0000 + 1.0 1 h p o- 0.0000 + 1.0 1 c5 np c 0.0000 + 1.0 1 np c o 0.0000 + 1.0 1 np c h 0.0000 + 1.0 1 np c c 0.0000 + 1.0 1 c= c' n 45.9000 + 2.0 19 c=1 c' n 45.9000 + 2.0 19 c=2 c' n 45.9000 + 1.0 1 c' c= c= 28.5000 + 2.0 19 c' c=1 c= 28.5000 + 2.0 19 c' c=2 c= 28.5000 + 2.0 19 c' c= c=1 28.5000 + 2.0 19 c' c=1 c=1 28.5000 + 2.0 19 c' c=2 c=1 28.5000 + 2.0 19 c' c= c=2 28.5000 + 2.0 19 c' c=1 c=2 28.5000 + 2.0 19 c' c=2 c=2 28.5000 + 1.0 1 c c= c= 28.5000 + 2.0 19 c c=1 c= 28.5000 + 2.0 19 c c=2 c= 28.5000 + 2.0 19 c c= c=1 28.5000 + 2.0 19 c c=1 c=1 28.5000 + 2.0 19 c c=2 c=1 28.5000 + 2.0 19 c c= c=2 28.5000 + 2.0 19 c c=1 c=2 28.5000 + 2.0 19 c c=2 c=2 28.5000 + 1.0 1 c c= h 0.0000 + 2.0 19 c c=1 h 0.0000 + 2.0 19 c c=2 h 0.0000 + 1.0 1 c= c c= 28.5000 + 2.0 19 c=1 c c= 28.5000 + 2.0 19 c=2 c c= 28.5000 + 2.0 19 c=1 c c=1 28.5000 + 2.0 19 c=1 c c=2 28.5000 + 2.0 19 c=2 c c=2 28.5000 + 1.0 1 c' c c= 28.5000 + 2.0 19 c' c c=1 28.5000 + 2.0 19 c' c c=2 28.5000 + 1.0 1 h c c= 0.0000 + 2.0 19 h c c=1 0.0000 + 2.0 19 h c c=2 0.0000 + 1.0 1 c= c= h 0.0000 + 2.0 19 c=1 c= h 0.0000 + 2.0 19 c=2 c= h 0.0000 + 2.0 19 c= c=1 h 0.0000 + 2.0 19 c=1 c=1 h 0.0000 + 2.0 19 c=2 c=1 h 0.0000 + 2.0 19 c= c=2 h 0.0000 + 2.0 19 c=1 c=2 h 0.0000 + 2.0 19 c=2 c=2 h 0.0000 + 1.0 1 c= c= np 0.0000 + 2.0 19 c=1 c= np 0.0000 + 2.0 19 c=2 c= np 0.0000 + 2.0 19 c= c=1 np 0.0000 + 2.0 19 c=1 c=1 np 0.0000 + 2.0 19 c=2 c=1 np 0.0000 + 2.0 19 c= c=2 np 0.0000 + 2.0 19 c=1 c=2 np 0.0000 + 2.0 19 c=2 c=2 np 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 + 2.0 19 c=2 np c= 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 + 2.0 19 o' c' c=1 0.0000 + 2.0 19 o' c' c=2 0.0000 + 1.0 1 c c= c' 0.0000 + 2.0 19 c c=1 c' 0.0000 + 2.0 19 c c=2 c' 0.0000 + 1.0 1 h c= np 0.0000 + 2.0 19 h c=1 np 0.0000 + 2.0 19 h c=2 np 0.0000 + 1.0 1 c np c= 0.0000 + 2.0 19 c np c=1 0.0000 + 2.0 19 c np c=2 0.0000 + 1.0 1 cp np c5 0.0000 + 1.0 1 c5 cp np 0.0000 + 1.0 1 c5 cp n 0.0000 + 1.0 1 f c c 0.0000 + 1.0 1 f c h 0.0000 + 1.0 1 cl c c 0.0000 + 1.0 1 cl c h 0.0000 + 1.0 1 br c c 0.0000 + 1.0 1 br c h 0.0000 + 1.0 1 f cp cp 0.0000 + 1.0 1 cl cp cp 0.0000 + 1.0 1 br cp cp 0.0000 + 1.0 1 si c h 23.8000 + 1.0 1 c si c 12.2000 + 1.0 1 c si h 6.7000 + 1.0 1 h si h 17.4000 + 1.0 1 si c si 12.2000 + 1.0 1 c si o 42.0000 + 1.0 1 o si h 27.9000 + 1.0 1 si o si 71.3000 + 1.0 1 o si o 71.3000 + 1.0 1 si o c 77.1000 + 1.3 6 cs c5 c5 0.0000 + 1.3 6 cs c5 h -16.0000 + 1.3 6 c5 cs h -16.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 + 1.3 6 sp cs h 0.0000 +! 1.0 1 $$ C$4 $$ 0.0000 +! 1.0 1 $$ C$3 $$ 0.0000 +! 1.0 1 $$ C$2 $$ 0.0000 +! 1.0 1 $$ O$2 $$ 0.0000 +! 1.0 1 $$ N$4 $$ 0.0000 +! 1.0 1 $$ N$3 $$ 0.0000 +! 1.0 1 $$ N$2 $$ 0.0000 +! 1.0 1 $$ S$2 $$ 0.0000 +! 1.0 1 $$ P$4 $$ 0.0000 +! 1.0 1 O$$ N$3 O$$ 0.0000 +! 1.0 1 C$$ S$2 H$$ 0.0000 +! 1.0 1 C$$ S$2 C$$ 0.0000 +! 1.0 1 C$$ S$2 S$$ 0.0000 + +#bond-angle cvff + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c o c' 57.0000 57.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 12.6000 38.4000 + 1.0 1 c c c 60.2000 + 1.0 1 c c' o' 30.0000 2.0000 + 1.0 1 h c c' 2.0000 38.4000 + 1.0 1 c c c' 60.2000 60.2000 + 1.0 1 c' n hn 23.3000 2.0000 + 1.0 1 c' n c 30.0000 31.5000 + 1.0 1 hn n c 2.0000 23.3000 + 1.0 1 n c c 35.0000 35.0000 + 1.0 1 n c h 40.0000 2.0000 + 1.0 1 n c c' 35.0000 35.0000 + 1.0 1 c c' n 31.5000 2.0000 + 1.0 1 o' c' n 2.0000 2.0000 + 1.0 1 c o ho 57.0000 0.0000 + 1.0 1 o c h 64.4000 0.0000 + 1.0 1 c c o 0.0000 0.0000 + 1.0 1 o c o 0.0000 + 1.0 1 hn n hn 2.0000 + 1.0 1 o' c' o 0.0000 0.0000 + 1.0 1 c c' o 0.0000 0.0000 + 1.0 1 c' o ho 0.0000 0.0000 + 1.0 1 h c' o 0.0000 0.0000 + 1.0 1 h c' o' 2.0000 30.0000 + 1.0 1 o- c' o- 0.0000 + 1.0 1 c c' o- 0.0000 30.0000 + 1.0 1 h c' o- 0.0000 30.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 0.0000 + 1.0 1 cp cp h 50.0000 0.0000 + 1.0 1 cp cp cp -50.0000 + 1.0 1 h c cp 12.6000 38.4000 + 1.0 1 c cp cp -50.0000 -50.0000 + 1.0 1 c c cp 60.2000 60.2000 + 1.0 1 cp o ho 0.0000 0.0000 + 1.0 1 o cp cp 0.0000 0.0000 + 1.0 1 c sh hs 0.0000 0.0000 + 1.0 1 h c sh 0.0000 0.0000 + 1.0 1 h c s 0.0000 0.0000 + 1.0 1 c c sh 50.0000 50.0000 + 1.0 1 c c s 50.0000 50.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 0.0000 + 1.0 1 h c n3 0.0000 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 0.0000 + 1.0 1 c c n3 0.0000 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 0.0000 + 1.0 1 h cp np 0.0000 50.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 0.0000 + 1.0 1 h cp c5 0.0000 50.0000 + 1.0 1 cp cp c5 -50.0000 -50.0000 + 1.0 1 cp c5 c5 0.0000 0.0000 + 1.0 1 c5 c5 h 50.0000 0.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 12.6000 38.4000 + 1.0 1 c c5 c5 -50.0000 -50.0000 + 1.0 1 c c c5 60.2000 60.2000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 0.0000 + 1.0 1 cp c5 np 0.0000 0.0000 + 1.0 1 h c5 np 0.0000 50.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 0.0000 + 1.0 1 c c5 np 0.0000 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 0.0000 + 1.0 1 np cp n 0.0000 0.0000 + 1.0 1 cp cp n 0.0000 0.0000 + 1.0 1 hn n cp 2.0000 23.3000 + 1.0 1 n3 c c' 35.0000 35.0000 + 1.0 1 cp c cp 60.2000 + 1.0 1 c o c 57.0000 + 1.0 1 h* o* h* 31.3000 + 1.0 1 p o c 0.0000 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 0.0000 + 1.0 1 o' p o 0.0000 0.0000 + 1.0 1 o' p o' 0.0000 + 1.0 1 o- p o- 0.0000 + 1.0 1 o p o- 0.0000 0.0000 + 1.0 1 h p o- 0.0000 60.0000 + 1.0 1 c5 np c 0.0000 0.0000 + 1.0 1 np c o 0.0000 0.0000 + 1.0 1 np c h 0.0000 0.0000 + 1.0 1 np c c 0.0000 0.0000 + 1.0 1 c= c' n 31.5000 2.0000 + 2.0 19 c=1 c' n 31.5000 2.0000 + 2.0 19 c=2 c' n 31.5000 2.0000 + 1.0 1 c' c= c= 60.2000 60.2000 + 2.0 19 c' c=1 c= 60.2000 60.2000 + 2.0 19 c' c=2 c= 60.2000 60.2000 + 2.0 19 c' c= c=1 60.2000 60.2000 + 2.0 19 c' c=1 c=1 60.2000 60.2000 + 2.0 19 c' c=2 c=1 60.2000 60.2000 + 2.0 19 c' c= c=2 60.2000 60.2000 + 2.0 19 c' c=1 c=2 60.2000 60.2000 + 2.0 19 c' c=2 c=2 60.2000 60.2000 + 1.0 1 c c= c= 60.2000 60.2000 + 2.0 19 c c=1 c= 60.2000 60.2000 + 2.0 19 c c=2 c= 60.2000 60.2000 + 2.0 19 c c= c=1 60.2000 60.2000 + 2.0 19 c c=1 c=1 60.2000 60.2000 + 2.0 19 c c=2 c=1 60.2000 60.2000 + 2.0 19 c c= c=2 60.2000 60.2000 + 2.0 19 c c=1 c=2 60.2000 60.2000 + 2.0 19 c c=2 c=2 60.2000 60.2000 + 1.0 1 c c= h 0.0000 38.4000 + 2.0 19 c c=1 h 0.0000 38.4000 + 2.0 19 c c=2 h 0.0000 38.4000 + 1.0 1 c= c c= 60.2000 + 2.0 19 c=1 c c= 60.2000 60.2000 + 2.0 19 c=2 c c= 60.2000 60.2000 + 2.0 19 c=1 c c=1 60.2000 + 2.0 19 c=1 c c=2 60.2000 60.2000 + 2.0 19 c=2 c c=2 60.2000 + 1.0 1 c' c c= 60.2000 60.2000 + 2.0 19 c' c c=1 60.2000 60.2000 + 2.0 19 c' c c=2 60.2000 60.2000 + 1.0 1 h c c= 12.6000 38.4000 + 2.0 19 h c c=1 12.6000 38.4000 + 2.0 19 h c c=2 12.6000 38.4000 + 1.0 1 c= c= h 38.4000 0.0000 + 2.0 19 c=1 c= h 38.4000 0.0000 + 2.0 19 c=2 c= h 38.4000 0.0000 + 2.0 19 c= c=1 h 38.4000 0.0000 + 2.0 19 c=1 c=1 h 38.4000 0.0000 + 2.0 19 c=2 c=1 h 38.4000 0.0000 + 2.0 19 c= c=2 h 38.4000 0.0000 + 2.0 19 c=1 c=2 h 38.4000 0.0000 + 2.0 19 c=2 c=2 h 38.4000 0.0000 + 2.0 19 c= c= np 0.0000 0.0000 + 2.0 19 c=1 c= np 0.0000 0.0000 + 2.0 19 c=2 c= np 0.0000 0.0000 + 2.0 19 c= c=1 np 0.0000 0.0000 + 2.0 19 c=1 c=1 np 0.0000 0.0000 + 2.0 19 c=2 c=1 np 0.0000 0.0000 + 1.0 1 c= c=2 np 0.0000 0.0000 + 2.0 19 c=1 c=2 np 0.0000 0.0000 + 2.0 19 c=2 c=2 np 0.0000 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 0.0000 + 2.0 19 c=2 np c= 0.0000 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 0.0000 + 2.0 19 o' c' c=1 0.0000 0.0000 + 2.0 19 o' c' c=2 0.0000 0.0000 + 1.0 1 c c= c' 0.0000 0.0000 + 2.0 19 c c=1 c' 0.0000 0.0000 + 2.0 19 c c=2 c' 0.0000 0.0000 + 1.0 1 h c= np 0.0000 50.0000 + 2.0 19 h c=1 np 0.0000 50.0000 + 2.0 19 h c=2 np 0.0000 50.0000 + 1.0 1 c np c= 0.0000 0.0000 + 2.0 19 c np c=1 0.0000 0.0000 + 2.0 19 c np c=2 0.0000 0.0000 + 1.0 1 cp np c5 0.0000 0.0000 + 1.0 1 c5 cp np 0.0000 0.0000 + 1.0 1 c5 cp n 0.0000 0.0000 + 1.0 1 f c c 0.0000 0.0000 + 1.0 1 f c h 0.0000 0.0000 + 1.0 1 cl c c 0.0000 0.0000 + 1.0 1 cl c h 0.0000 0.0000 + 1.0 1 br c c 0.0000 0.0000 + 1.0 1 br c h 0.0000 0.0000 + 1.0 1 f cp cp 0.0000 0.0000 + 1.0 1 cl cp cp 0.0000 0.0000 + 1.0 1 br cp cp 0.0000 0.0000 + 1.0 1 si c h 24.5000 16.2000 + 1.0 1 c si c 1.3000 + 1.0 1 c si h 1.9000 -4.1000 + 1.0 1 h si h 4.2000 + 1.0 1 si c si 20.0000 + 1.0 1 c si o -19.0000 45.0000 + 1.0 1 o si h 0.0000 -6.4000 + 1.0 1 si o si 19.0000 + 1.0 1 o si o 11.0000 + 1.0 1 si o c 80.0000 62.0000 + 1.3 6 cs c5 c5 0.0000 0.0000 + 1.3 6 cs c5 h 50.0000 0.0000 + 1.3 6 c5 cs h 50.0000 0.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 0.0000 + 1.3 6 sp cs h 0.0000 0.0000 +! 1.0 1 $$ C$4 $$ 0.0000 +! 1.0 1 $$ C$3 $$ 0.0000 +! 1.0 1 $$ C$2 $$ 0.0000 +! 1.0 1 $$ O$2 $$ 0.0000 +! 1.0 1 $$ N$4 $$ 0.0000 +! 1.0 1 $$ N$3 $$ 0.0000 +! 1.0 1 $$ N$2 $$ 0.0000 +! 1.0 1 $$ S$2 $$ 0.0000 +! 1.0 1 $$ P$4 $$ 0.0000 +! 1.0 1 O$$ N$3 O$$ 0.0000 +! 1.0 1 C$$ S$2 H$$ 0.0000 0.0000 +! 1.0 1 C$$ S$2 C$$ 0.0000 +! 1.0 1 C$$ S$2 S$$ 0.0000 0.0000 + +#torsion_1 cvff + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 3.1 23 * cl- mg2+ * 00.0000 2 000.0000 + 3.2 24 * sy oy * 00.0000 2 000.0000 + 3.2 34 * py oy * 00.0000 2 000.0000 + 3.2 34 * vy oy * 00.0000 2 000.0000 + 3.2 35 * ti4c oy * 00.0000 2 000.0000 + 3.2 35 * ca2c oy * 00.0000 2 000.0000 + 3.2 36 * nh4+ oy * 00.0000 2 000.0000 + 3.2 36 * so4y oy * 00.0000 2 000.0000 + 3.2 36 * cly- oy * 00.0000 2 000.0000 + 3.2 35 * sr2c oy * 00.0000 2 000.0000 + 3.2 34 * ayt oy * 00.0000 2 000.0000 + 3.2 24 * ay oy * 00.0000 2 000.0000 + 3.1 23 * sz oz * 00.0000 2 000.0000 + 3.1 23 * az oz * 00.0000 2 000.0000 + 3.1 23 * pz oz * 00.0000 2 000.0000 + 3.1 23 * ga oz * 00.0000 2 000.0000 + 3.1 23 * ge oz * 00.0000 2 000.0000 + 3.1 23 * tioc oz * 00.0000 2 000.0000 + 3.1 23 * titd oz * 00.0000 2 000.0000 + 3.1 23 * li+ oz * 00.0000 2 000.0000 + 3.2 24 * nac+ oy * 00.0000 2 000.0000 + 3.1 23 * na+ oz * 00.0000 2 000.0000 + 3.1 23 * k+ oz * 00.0000 2 000.0000 + 3.1 23 * rb+ oz * 00.0000 2 000.0000 + 3.1 23 * cs+ oz * 00.0000 2 000.0000 + 3.2 24 * mg2c oy * 00.0000 2 000.0000 + 3.3 25 * mn4c oy * 00.0000 2 000.0000 + 3.3 25 * mn3c oy * 00.0000 2 000.0000 + 3.3 25 * co2c oy * 00.0000 2 000.0000 + 3.3 25 * ni2c oy * 00.0000 2 000.0000 + 3.3 25 * lic+ oy * 00.0000 2 000.0000 + 3.1 23 * mg2+ oz * 00.0000 2 000.0000 + 3.1 23 * ca2+ oz * 00.0000 2 000.0000 + 3.1 23 * ba2+ oz * 00.0000 2 000.0000 + 3.1 23 * cu2+ oz * 00.0000 2 000.0000 + 3.2 24 * fe2c oy * 00.0000 2 000.0000 + 3.1 26 * f- oz * 00.0000 2 000.0000 + 3.1 23 * cl- oz * 00.0000 2 000.0000 + 3.1 23 * br- oz * 00.0000 2 000.0000 + 3.1 23 * i- oz * 00.0000 2 000.0000 + 3.1 23 * so4 oz * 00.0000 2 000.0000 + 3.2 24 * hocl oy * 00.0000 2 000.0000 + 3.2 27 * pd2+ oy * 00.0000 2 000.0000 + 3.4 30 * lioh o* * 00.0000 2 000.0000 + 3.4 30 * naoh o* * 00.0000 2 000.0000 + 3.4 30 * koh o* * 00.0000 2 000.0000 + 3.4 30 * foh o* * 00.0000 2 000.0000 + 3.4 30 * cloh o* * 00.0000 2 000.0000 + 3.4 33 * beoh o* * 00.0000 2 000.0000 + 3.0 22 * cp no * 10.0000 2 180.0000 + 1.0 1 * cp c' * 10.0000 2 180.0000 + 1.0 1 * c c * 1.4225 3 0.0000 + 1.0 1 * c c' * 0.0000 0 0.0000 + 1.0 1 * c n * 0.0000 0 0.0000 + 1.0 1 * c o * 0.3900 3 0.0000 + 1.0 1 * c of * 0.3900 3 0.0000 + 1.0 1 * c' n2 * 6.0000 2 180.0000 + 1.0 1 * cr n2 * 13.6000 2 180.0000 + 1.0 1 * n cr * 13.6000 2 180.0000 + 1.0 1 * c' o * 4.5000 2 180.0000 + 1.0 1 * cp cp * 12.0000 2 180.0000 + 1.0 1 * cp c * 0.0000 2 0.0000 + 1.9 17 cp cp c cp 0.6750 4 0.0000 + 1.0 1 * ct ct * 0.0000 0 0.0000 + 1.0 1 * c ct * 0.0000 0 0.0000 + 1.0 1 * c' ct * 0.0000 0 0.0000 + 1.0 1 * o ct * 0.0000 0 0.0000 + 1.0 1 * n ct * 0.0000 0 0.0000 + 1.0 1 * s ct * 0.0000 0 0.0000 + 1.0 1 * cp ct * 0.0000 0 0.0000 + 1.0 1 * ct nt * 0.0000 0 0.0000 + 1.3 5 * c nt * 0.0000 0 0.0000 + 1.3 5 * c' nt * 0.0000 0 0.0000 + 1.3 5 * o nt * 0.0000 0 0.0000 + 1.3 5 * n nt * 0.0000 0 0.0000 + 1.3 5 * s nt * 0.0000 0 0.0000 + 1.3 5 * cp nt * 0.0000 0 0.0000 + 1.0 1 * cp o * 1.5000 2 180.0000 + 1.9 16 cp cp o c 1.8000 2 180.0000 + 1.0 1 * cp of * 3.5000 2 180.0000 + 1.0 1 * c sh * 0.4200 3 0.0000 + 1.0 1 * c s * 0.4200 3 0.0000 + 1.0 1 * s s * 5.5000 2 0.0000 + 1.0 1 * n3 c * 0.8000 3 0.0000 + 1.0 1 * n2 c * 0.0000 0 0.0000 + 1.0 1 * cp np * 4.0000 2 180.0000 + 1.0 1 * cp n2 * 10.0000 2 180.0000 + 1.0 1 * cp n * 10.0000 2 180.0000 + 1.0 1 * p o * 0.7500 3 0.0000 + 1.0 1 * c= np * 4.0000 2 180.0000 + 2.0 19 * c=1 np * 4.0000 2 180.0000 + 2.0 19 * c=2 np * 4.0000 2 180.0000 + 1.0 1 * c= c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c= * 16.3000 2 180.0000 + 2.0 19 * c=2 c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c=1 * 16.3000 2 180.0000 + 2.0 19 * c=1 c=2 * 16.3000 2 180.0000 + 2.0 19 * c=2 c=2 * 16.3000 2 180.0000 + 1.0 1 * c= c * 1.2660 3 0.0000 + 2.0 19 * c=1 c * 1.2660 3 0.0000 + 2.0 19 * c=2 c * 1.2660 3 0.0000 + 1.0 1 * np c * 0.0000 0 0.0000 + 1.0 1 * c' c= * 1.8000 2 180.0000 + 2.0 19 * c' c=1 * 1.8000 2 180.0000 + 2.0 19 * c' c=2 * 1.8000 2 180.0000 + 1.3 6 * cs cp * 6.0000 2 180.0000 + 1.3 6 cs sp cs cp 12.0000 2 180.0000 + 1.3 6 cs sp cs h 3.9316 2 180.0000 + 1.3 6 sp cs cp cp 6.4517 2 180.0000 + 1.3 6 sp cs cp h 2.0000 2 180.0000 + 1.0 1 c c' n c 3.2000 2 180.0000 + 1.0 1 c c' n hn 1.2000 2 180.0000 + 1.0 1 o' c' n c 3.8000 2 180.0000 + 1.0 1 o' c' n hn 1.8000 2 180.0000 + 1.0 1 h c' n c 3.2000 2 180.0000 + 1.0 1 h c si c 0.4000 3 0.0000 + 1.0 1 h c si h 0.2800 3 0.0000 + 1.0 1 c si c si -1.7000 3 0.0000 + 1.0 1 h si c si 1.0000 3 0.0000 + 1.0 1 h c si o -0.1000 3 0.0000 + 1.0 1 c si o si 0.4000 3 0.0000 + 1.0 1 h si o si 1.0000 3 0.0000 + 1.0 1 si o si o 0.3000 3 0.0000 + 1.0 1 o si o c 0.1000 3 0.0000 + 1.0 1 h si o c -0.1000 3 0.0000 + 1.0 1 si o c h 0.7000 3 0.0000 +! 1.6 12 $$ N$3 C$3 O$3 0.0000 0 0.0000 +! 1.0 1 $$ C$1 C$1 $$ 1.4225 3 0.0000 +! 1.0 1 $$ C$2 C$2 $$ 12.0000 2 180.0000 +! 1.0 1 $$ C$3 C$3 $$ 16.3000 2 180.0000 +! 1.0 1 $$ C$5 C$5 $$ 0.0000 2 180.0000 +! 1.0 1 $$ C$1 C$5 $$ 0.0000 2 180.0000 +! 1.0 1 $$ C$1 O$1 $$ 0.3900 3 0.0000 +! 1.0 1 $$ C$1 N$1 $$ 0.3000 3 0.0000 +! 1.0 1 $$ C$2 N$2 $$ 4.0000 2 180.0000 +! 1.0 1 $$ C$3 N$3 $$ 16.3000 2 180.0000 +! 1.0 1 $$ C$5 N$5 $$ 0.0000 2 180.0000 +! 1.0 1 $$ C$1 S$1 $$ 0.4200 3 0.0000 +! 1.0 1 $$ S$1 S$1 $$ 5.5000 2 0.0000 +! 1.0 1 $$ O$1 O$1 $$ 0.3900 3 0.0000 +! 1.0 1 $$ O$1 N$1 $$ 0.3900 3 0.0000 +! 1.0 1 $$ O$1 P$1 $$ 0.7500 2 180.0000 +! 1.0 1 $$ N$1 N$1 $$ 0.3000 3 0.0000 + +#angle-angle-torsion_1 cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 * c c * -10.5000 + 1.0 1 * c c' * 0.0000 + 1.0 1 * c n * 0.0000 + 1.0 1 * c o * 0.0000 + 1.0 1 * c of * 0.0000 + 1.0 1 * c' n2 * 0.0000 + 1.0 1 * cr n2 * 0.0000 + 1.0 1 * n cr * 0.0000 + 1.0 1 * c' o * 0.0000 + 1.0 1 * cp cp * -8.5000 + 1.0 1 * cp c * 0.0000 + 1.0 1 * ct ct * 0.0000 + 1.0 1 * c ct * 0.0000 + 1.0 1 * c' ct * 0.0000 + 1.0 1 * o ct * 0.0000 + 1.0 1 * n ct * 0.0000 + 1.0 1 * s ct * 0.0000 + 1.0 1 * cp ct * 0.0000 + 1.0 1 * ct nt * 0.0000 + 1.0 1 * cp o * 0.0000 + 1.0 1 * cp of * 0.0000 + 1.0 1 * c sh * -10.5000 + 1.0 1 * c s * -10.5000 + 1.0 1 * s s * 0.0000 + 1.0 1 * n3 c * -10.5000 + 1.0 1 * n2 c * 0.0000 + 1.0 1 * cp np * 0.0000 + 1.0 1 * cp n2 * 0.0000 + 1.0 1 * cp n * 0.0000 + 1.0 1 * cp c' * 0.0000 + 1.0 1 * p o * 0.0000 + 1.0 1 * c= np * 0.0000 + 2.0 19 * c=1 np * 0.0000 + 2.0 19 * c=2 np * 0.0000 + 1.0 1 * c= c= * 0.0000 + 2.0 19 * c=1 c= * 0.0000 + 2.0 19 * c=2 c= * 0.0000 + 2.0 19 * c=1 c=1 * 0.0000 + 2.0 19 * c=1 c=2 * 0.0000 + 2.0 19 * c=2 c=2 * 0.0000 + 1.0 1 * c= c * 0.0000 + 2.0 19 * c=1 c * 0.0000 + 2.0 19 * c=2 c * 0.0000 + 1.0 1 * np c * 0.0000 + 1.0 1 * c' c= * 0.0000 + 2.0 19 * c' c=1 * 0.0000 + 2.0 19 * c' c=2 * 0.0000 + 1.3 6 * cs cp * -8.5000 + 1.3 6 cs sp cs cp -8.5000 + 1.3 6 cs sp cs h -8.5000 + 1.3 6 sp cs cp cp -8.5000 + 1.3 6 sp cs cp h -8.5000 + 1.0 1 c c' n c -8.0000 + 1.0 1 c c' n hn -12.0000 + 1.0 1 o' c' n c -8.0000 + 1.0 1 o' c' n hn -12.0000 + 1.0 1 h c' n c -8.0000 + 1.0 1 h c si c 0.0000 + 1.0 1 h c si h 0.0000 + 1.0 1 c si c si 0.0000 + 1.0 1 h si c si 0.0000 + 1.0 1 h c si o 0.0000 + 1.0 1 c si o si 0.0000 + 1.0 1 h si o si 0.0000 + 1.0 1 si o si o 0.0000 + 1.0 1 o si o c 0.0000 + 1.0 1 h si o c 0.0000 + 1.0 1 si o c h 0.0000 + +#out_of_plane cvff + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 3.0 22 c' cp cp cp 10.0000 2 180.0000 + 3.0 22 cp c' o' o' 10.0000 2 180.0000 + 3.0 22 cp no o' o' 10.0000 2 180.0000 + 3.0 22 cp cp cp no 10.0000 2 180.0000 + 1.0 1 c c' n o' 10.0000 2 180.0000 + 1.0 1 c' n c hn 0.0500 2 180.0000 + 1.0 1 c c' n2 o' 10.0000 2 180.0000 + 1.0 1 h c' n2 o' 10.0000 2 180.0000 + 1.0 1 hn n2 c' hn 0.0500 2 180.0000 + 1.0 1 c c' o' o' 11.6000 2 180.0000 + 1.0 1 h c' o' o' 11.6000 2 180.0000 + 1.0 1 c' n c c 0.0500 2 180.0000 + 1.0 1 h c' o' n 0.0500 2 180.0000 + 1.0 1 cp cp cp h 0.3700 2 180.0000 + 1.0 1 cp cp cp c 0.3700 2 180.0000 + 1.0 1 cp cp cp cp 0.3700 2 180.0000 + 1.0 1 cp cp cp o' 0.0000 2 180.0000 + 1.0 1 cp cp h np 0.3700 2 180.0000 + 1.0 1 h cp np np 0.3700 2 180.0000 + 1.0 1 cp cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp np np 0.3700 2 180.0000 + 1.0 1 cp n2 hn hn 0.0000 2 180.0000 + 1.0 1 n c' n2 n2 10.0000 2 180.0000 + 1.0 1 hn np cp cp 0.3700 2 180.0000 + 1.0 1 c cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp cp np 0.3700 2 180.0000 + 1.0 1 c= c' n2 o' 10.0000 2 180.0000 + 1.0 1 c c= c' c= 11.1000 2 180.0000 + 1.0 1 h c= np c= 11.1000 2 180.0000 + 1.0 1 h c= c c= 11.1000 2 180.0000 + 1.0 1 c np cp cp 0.3700 2 180.0000 + 1.0 1 cp cp np np 0.3700 2 180.0000 + 1.3 6 sp cs cp h 2.9998 2 180.0000 + 1.3 6 cp cp cs h 0.3700 2 180.0000 + 1.3 7 h c' s' h 7.5300 2 180.0000 + 1.3 7 c c' c s' 7.5300 2 180.0000 + +#out_of_plane-out_of_plane cvff + +> E = Koo * Chi * Chi' + +!Ver Ref I J K L Koo +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c' n o' 0.0100 + 1.0 1 c' n c hn 0.0100 + 1.0 1 c c' n2 o' 0.0100 + 1.0 1 h c' n2 o' 0.0100 + 1.0 1 hn n2 c' hn 0.0100 + 1.0 1 c c' o' o' 0.0000 + 1.0 1 h c' o' o' 0.0000 + 1.0 1 c' n c c 0.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp cp c 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp o' 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 n2 cp np np 0.0000 + 1.0 1 cp n2 hn hn 0.0000 + 1.0 1 n c' n2 n2 0.0100 + 1.0 1 hn np cp cp 0.0000 + 1.0 1 c cp cp np 0.0000 + 1.0 1 n2 cp cp np 0.0000 + 1.0 1 c= c' n2 o' 0.0100 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 c np cp cp 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.3 6 sp cs cp h 0.0000 + 1.3 6 cp cp cs h 0.0000 + +#angle-angle cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c c c -7.9000 + 1.0 1 h c h h 0.0000 + 1.0 1 h c h c 0.0000 + 1.0 1 h c c h -7.9000 + 1.0 1 h c c c -7.9000 + 1.0 1 c c h c 0.0000 + 1.0 1 h c h c' 0.0000 + 1.0 1 h c c' h -7.5000 + 1.0 1 c' n hn c 0.0000 + 1.0 1 c' n c hn -7.5000 + 1.0 1 c n c' hn 0.0000 + 1.0 1 c c n h -7.9000 + 1.0 1 c c h n -7.9000 + 1.0 1 h c c n -7.9000 + 1.0 1 c c c' h -7.9000 + 1.0 1 c c h c' 0.0000 + 1.0 1 c' c c h -7.9000 + 1.0 1 n c h c' -7.9000 + 1.0 1 n c c' h -7.9000 + 1.0 1 c' c n h -7.9000 + 1.0 1 n c c c' -7.9000 + 1.0 1 n c c' c -7.9000 + 1.0 1 c c n c' -7.9000 + 1.0 1 c c' o' n 0.0000 + 1.0 1 c c' n o' -7.5000 + 1.0 1 n c' c o' 0.0000 + 1.0 1 h c n h -7.5000 + 1.0 1 h c h n 0.0000 + 1.0 1 h c o h 0.0000 + 1.0 1 h c h o 0.0000 + 1.0 1 h c c o 0.0000 + 1.0 1 h c o c 0.0000 + 1.0 1 c c h o 0.0000 + 1.0 1 c c c o 0.0000 + 1.0 1 c c o c 0.0000 + 1.0 1 hn n c' hn 0.0000 + 1.0 1 hn n hn c' 0.0000 + 1.0 1 c c' o' o 0.0000 + 1.0 1 c c' o o' 0.0000 + 1.0 1 o c' c o' 0.0000 + 1.0 1 o' c' h o 0.0000 + 1.0 1 h c' o' o 0.0000 + 1.0 1 h c' o o' 0.0000 + 1.0 1 h c' o- o- 0.0000 + 1.0 1 o- c' h o- 0.0000 + 1.0 1 c c' o- o- 0.0000 + 1.0 1 o- c' c o- 0.0000 + 1.0 1 c' n c c 10.0000 + 1.0 1 c n c' c 10.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 o' c' n h 0.0000 + 1.0 1 o' c' h n 0.0000 + 1.0 1 cp cp h cp 14.0000 + 1.0 1 cp cp cp h 10.0000 + 1.0 1 cp c h h 0.0000 + 1.0 1 h c cp h -7.9000 + 1.0 1 cp cp c cp 0.0000 + 1.0 1 c cp cp cp 0.0000 + 1.0 1 cp c c h -7.9000 + 1.0 1 h c cp c -7.9000 + 1.0 1 cp c h c 0.0000 + 1.0 1 cp cp cp o 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 h c s h -10.0000 + 1.0 1 h c sh h -10.0000 + 1.0 1 s c h h 0.0000 + 1.0 1 sh c h h 0.0000 + 1.0 1 h c s c 0.0000 + 1.0 1 h c sh c 0.0000 + 1.0 1 c c h s 0.0000 + 1.0 1 c c h sh 0.0000 + 1.0 1 h c c s 0.0000 + 1.0 1 h c c sh 0.0000 + 1.0 1 c c h n3 0.0000 + 1.0 1 hn n3 hn hn 0.0000 + 1.0 1 c c n3 h 0.0000 + 1.0 1 h c c n3 0.0000 + 1.0 1 h c h n3 0.0000 + 1.0 1 h c n3 h 0.0000 + 1.0 1 c n3 c hn 0.0000 + 1.0 1 c n3 hn c 0.0000 + 1.0 1 c n hn hn 0.0000 + 1.0 1 hn n c hn 0.0000 + 1.0 1 c n3 hn hn 0.0000 + 1.0 1 hn n3 c hn 0.0000 + 1.0 1 c n3 c c 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 h cp np cp 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 np cp np h 0.0000 + 1.0 1 cp np hn cp 0.0000 + 1.0 1 cp np cp hn 0.0000 + 1.0 1 cp cp h c5 0.0000 + 1.0 1 h cp cp c5 0.0000 + 1.0 1 h cp c5 cp 0.0000 + 1.0 1 c5 c5 c5 cp 0.0000 + 1.0 1 c5 c5 cp c5 0.0000 + 1.0 1 np c5 cp c5 0.0000 + 1.0 1 cp c5 np c5 0.0000 + 1.0 1 cp c5 c5 np 0.0000 + 1.0 1 hn np c5 c5 0.0000 + 1.0 1 c5 np hn c5 0.0000 + 1.0 1 h c5 np c5 0.0000 + 1.0 1 np c5 h c5 0.0000 + 1.0 1 h c5 c5 np 0.0000 + 1.0 1 h c5 c5 c5 0.0000 + 1.0 1 c5 c5 h c5 0.0000 + 1.0 1 h c c c5 0.0000 + 1.0 1 h c c5 c 0.0000 + 1.0 1 c c h c5 0.0000 + 1.0 1 h c c5 h 0.0000 + 1.0 1 h c h c5 0.0000 + 1.0 1 c5 c5 c c5 0.0000 + 1.0 1 c c5 c5 c5 0.0000 + 1.0 1 np c5 c c5 0.0000 + 1.0 1 c c5 np c5 0.0000 + 1.0 1 c c5 c5 np 0.0000 + 1.0 1 h c5 np np 0.0000 + 1.0 1 np c5 h np 0.0000 + 1.0 1 n c' n n 0.0000 + 1.0 1 np cp np n 0.0000 + 1.0 1 np cp n np -8.0000 + 1.0 1 cp n hn hn 0.0000 + 1.0 1 hn n cp hn -8.0000 + 1.0 1 c c n3 c' -7.9000 + 1.0 1 c c c' n3 -7.9000 + 1.0 1 c' c c n3 -7.9000 + 1.0 1 h c n3 c' -7.9000 + 1.0 1 h c c' n3 -7.9000 + 1.0 1 c' c h n3 -7.9000 + 1.0 1 n cp np cp 0.0000 + 1.0 1 n cp cp np 0.0000 + 1.0 1 cp cp n np 0.0000 + 1.0 1 h c cp cp 0.0000 + 1.0 1 cp c h cp 0.0000 + 1.0 1 o' c' n c= 0.0000 + 1.0 1 o' c' c= n 0.0000 + 1.0 1 n c' o' c= 0.0000 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 c' c= c c= 0.0000 + 1.0 1 c c= c= c' 0.0000 + 1.0 1 h c c= c= 0.0000 + 1.0 1 h c c= h 0.0000 + 1.0 1 c= c h c= 0.0000 + 1.0 1 h c h c= 0.0000 + 1.0 1 h c= c= np 0.0000 + 1.0 1 np c= h c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 h c= c= c 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c np c= c= 0.0000 + 1.0 1 c= np c c= 0.0000 + 1.0 1 h c n c= 0.0000 + 1.0 1 c= c h n 0.0000 + 1.0 1 c' c n c= 0.0000 + 1.0 1 h c c= n 0.0000 + 1.0 1 c' c c= n 0.0000 + 1.0 1 c= c c' n 0.0000 + 1.0 1 c' c h c= 0.0000 + 1.0 1 h c c= c' 0.0000 + 1.0 1 h c c' c= 0.0000 + 1.0 1 c c np o 0.0000 + 1.0 1 h c np c 0.0000 + 1.0 1 o c c np 0.0000 + 1.0 1 h c c np 0.0000 + 1.0 1 h c np o 0.0000 + 1.0 1 c c o np 0.0000 + 1.0 1 h c o np 0.0000 + 1.0 1 c c h np 0.0000 + 1.0 1 o c h np 0.0000 + 1.0 1 c5 np c c5 0.0000 + 1.0 1 c np c5 c5 0.0000 + 1.0 1 np c5 c5 c5 0.0000 + 1.0 1 np c5 np c5 0.0000 + 1.0 1 n cp np c5 0.0000 + 1.0 1 np cp n c5 0.0000 + 1.0 1 n cp c5 np 0.0000 + 1.0 1 np c5 c5 np 0.0000 + 1.0 1 o- p o o- 0.0000 + 1.0 1 o p o- o- 0.0000 + 1.0 1 o- p o- o- 0.0000 + 1.0 1 h p o- o- 30.0000 + 1.0 1 o- p h o- 30.0000 + 1.0 1 o' p o o 0.0000 + 1.0 1 o' p o o' 0.0000 + 1.0 1 o p o' o 0.0000 + 1.0 1 o' p o' o 0.0000 + + + +#morse_bond cvff_auto + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 + 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900 + 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000 + 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150 + 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900 + 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000 + 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000 + 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000 + 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000 + 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361 + 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ s3e 1.7300 57.0000 2.0000 + 2.0 18 cp_ s4e 1.7300 57.0000 2.0000 + 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000 + 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000 + 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000 + 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000 + 3.4 33 o_ beoh_ 1.4000 5.7634 1.0000 + 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000 + 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000 + 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000 + 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000 + 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000 + 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000 + 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000 + 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000 + 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000 + 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000 + 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000 + 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 c_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000 + 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000 + 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000 + 2.0 18 c'_ n_ 1.3600 97.0000 2.0000 + 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000 + 2.0 18 c'_ np_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ o_ 1.3400 100.0000 2.0000 + 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600 + 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600 + 2.0 18 c'_ op_ 1.3500 73.5252 2.0000 + 2.0 18 c'_ s_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361 + 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361 + 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000 + 2.0 18 c'_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c'_ p_ 1.7200 60.3455 2.0000 + 2.0 18 c'_ f_ 1.3900 54.4273 2.0000 + 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000 + 2.0 18 c'_ br_ 1.8750 57.0702 2.0000 + 2.0 18 c'_ si_ 1.8300 59.8388 2.0000 + 2.0 18 c'_ i_ 2.0610 52.1506 2.0000 + 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000 + 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000 + 2.0 18 cp_ na_ 1.4120 64.4438 2.0000 + 2.0 18 cp_ n_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000 + 2.0 18 cp_ np_ 1.3500 110.0000 2.0000 + 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000 + 2.0 18 cp_ o_ 1.3700 96.0000 2.0000 + 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000 + 2.0 18 cp_ op_ 1.3700 105.0000 2.0000 + 2.0 18 cp_ s_ 1.7300 57.0000 2.0000 + 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000 + 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000 + 2.0 18 cp_ h_ 1.0800 116.0000 1.7700 + 2.0 18 cp_ p_ 1.7000 58.7607 2.0000 + 2.0 18 cp_ f_ 1.3630 124.0000 2.0000 + 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 cp_ br_ 1.9200 55.9000 2.0000 + 2.0 18 cp_ i_ 2.0410 54.3628 2.0000 + 2.0 18 cp_ si_ 1.8100 56.2919 2.0000 + 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000 + 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000 + 2.0 18 ci_ h_ 1.0800 116.0000 1.7700 + 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000 + 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000 + 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000 + 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000 + 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000 + 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_ na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000 + 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000 + 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000 + 2.0 18 c=_ np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_ o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_ op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_ h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_ p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_ s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_ f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_ br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_ i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_ si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000 + 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000 + 2.0 18 cr_ n_ 1.3200 97.0000 2.0000 + 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000 + 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000 + 2.0 18 ct_ na_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n_ 1.3550 72.3612 2.0000 + 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000 + 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000 + 2.0 18 ct_ o_ 1.3130 91.9541 2.0000 + 2.0 18 ct_ s_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ op_ 1.3000 86.6170 2.0000 + 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000 + 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000 + 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000 + 2.0 18 ct_ p_ 1.6700 68.3667 2.0000 + 2.0 18 ct_ h_ 1.0530 101.1528 1.7700 + 2.0 18 ct_ f_ 1.3400 69.5983 2.0000 + 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000 + 2.0 18 ct_ br_ 1.8250 67.2132 2.0000 + 2.0 18 ct_ i_ 2.0110 62.2317 2.0000 + 2.0 18 ct_ si_ 1.7800 66.8241 2.0000 + 2.0 18 na_ na_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n_ 1.3670 55.4242 2.0000 + 2.0 18 na_ np_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 na_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 na_ o_ 1.3250 75.3375 2.0000 + 2.0 18 na_ s_ 1.7320 51.7351 2.0000 + 2.0 18 na_ op_ 1.3120 68.5440 2.0000 + 2.0 18 na_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 na_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 na_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 na_ p_ 1.6820 52.6350 2.0000 + 2.0 18 na_ h_ 1.0260 88.0000 2.2800 + 2.0 18 na_ f_ 1.3520 50.2463 2.0000 + 2.0 18 na_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 na_ br_ 1.8370 50.9585 2.0000 + 2.0 18 na_ i_ 2.0230 46.0026 2.0000 + 2.0 18 na_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ n_ 1.3400 55.0000 2.0000 + 2.0 18 n_ np_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_1 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_2 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_3 1.3400 68.2000 2.0000 + 2.0 18 n_ n+_ 1.3670 52.6590 2.0000 + 2.0 18 n_ o_ 1.2980 75.3158 2.0000 + 2.0 18 n_ s_ 1.7050 52.6552 2.0000 + 2.0 18 n_ op_ 1.2850 66.7770 2.0000 + 2.0 18 n_ o'_ 1.2850 59.8770 2.0000 + 2.0 18 n_ sp_ 1.6750 48.3711 2.0000 + 2.0 18 n_ s'_ 1.6750 52.0711 2.0000 + 2.0 18 n_ p_ 1.6550 54.9881 2.0000 + 2.0 18 n_ h_ 1.0260 93.0000 2.2800 + 2.0 18 n_ f_ 1.3250 47.3464 2.0000 + 2.0 18 n_ cl_ 1.6620 56.8901 2.0000 + 2.0 18 n_ br_ 1.8100 51.5995 2.0000 + 2.0 18 n_ i_ 1.9960 46.6743 2.0000 + 2.0 18 n_ si_ 1.7650 54.2016 2.0000 + 2.0 18 np_ np_ 1.3400 102.0000 2.0000 + 2.0 18 np_ n=_ 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_1 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_2 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_3 1.3400 81.4000 2.0000 + 2.0 18 np_ n+_ 1.3670 65.8590 2.0000 + 2.0 18 np_ o_ 1.2980 88.5158 2.0000 + 2.0 18 np_ o'_ 1.2850 73.0770 2.0000 + 2.0 18 np_ o-_ 1.2850 79.9770 2.0000 + 2.0 18 np_ op_ 1.2850 79.9770 2.0000 + 2.0 18 np_ s_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s'_ 1.6750 65.2711 2.0000 + 2.0 18 np_ sp_ 1.6750 61.5711 2.0000 + 2.0 18 np_ p_ 1.6550 68.1881 2.0000 + 2.0 18 np_ h_ 1.0260 93.0000 2.2800 + 2.0 18 np_ f_ 1.3250 60.5464 2.0000 + 2.0 18 np_ cl_ 1.6620 70.0901 2.0000 + 2.0 18 np_ br_ 1.8100 64.7995 2.0000 + 2.0 18 np_ i_ 1.9960 59.8743 2.0000 + 2.0 18 np_ si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000 + 2.0 18 n=_3 n=_3 1.2100 162.8000 2.0000 + 2.0 18 n=_1 n=_3 1.2100 162.8000 2.0000 + 2.0 18 n=_2 n=_2 1.2760 122.0000 2.0000 + 2.0 18 n=_1 n=_2 1.3400 81.4000 2.0000 + 2.0 18 n=_1 n=_1 1.3400 81.4000 2.0000 + 2.0 18 n=_2 n=_3 1.3400 81.4000 2.0000 + 2.0 18 n=_ n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_ o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_1 n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_1 o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_2 n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_2 o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_3 n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_3 o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_ o'_ 1.1600 143.9680 2.0000 + 2.0 18 n=_1 o'_ 1.2850 73.0770 2.0000 + 2.0 18 n=_2 o'_ 1.2225 108.5225 2.0000 + 2.0 18 n=_3 o'_ 1.1600 143.9680 2.0000 + 2.0 18 n= o-_ 1.2225 108.5225 2.0000 + 2.0 18 n=_ op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_1 op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_2 op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_3 op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_ s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_1 sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_2 sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_3 sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_ s'_ 1.5900 122.3100 2.0000 + 2.0 18 n=_1 s'_ 1.6750 65.2711 2.0000 + 2.0 18 n=_2 s'_ 1.6325 93.7906 2.0000 + 2.0 18 n=_3 s'_ 1.5900 122.3100 2.0000 + 2.0 18 n=_ p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_ h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_ f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_ cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_ br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_ i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_ si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_1 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_1 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_1 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_1 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_1 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_1 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_1 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_2 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_2 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_2 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_2 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_2 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_2 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_3 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_3 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_3 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_3 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_3 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_3 si_ 1.7650 67.4016 2.0000 + 2.0 18 n+_ n+_ 1.3940 48.3901 2.0000 + 2.0 18 n+_ o_ 1.3250 72.7505 2.0000 + 2.0 18 n+_ s_ 1.7320 50.0292 2.0000 + 2.0 18 n+_ op_ 1.3120 65.4265 2.0000 + 2.0 18 n+_ o'_ 1.3120 58.5265 2.0000 + 2.0 18 n+_ sp_ 1.7020 45.8238 2.0000 + 2.0 18 n+_ s'_ 1.7020 49.5238 2.0000 + 2.0 18 n+_ p_ 1.6820 52.2884 2.0000 + 2.0 18 n+_ h_ 1.0650 88.7167 2.2800 + 2.0 18 n+_ f_ 1.3520 44.5093 2.0000 + 2.0 18 n+_ cl_ 1.6890 54.4312 2.0000 + 2.0 18 n+_ br_ 1.8370 49.1485 2.0000 + 2.0 18 n+_ i_ 2.0230 44.3191 2.0000 + 2.0 18 n+_ si_ 1.7920 51.7353 2.0000 + 2.0 18 nz_ nz_ 1.09758 226.8 2.6829 + 2.0 18 nt_ nt_ 1.09758 226.8000 2.6829 + 2.0 18 o_ o_ 1.20800 118.86 2.6484 + 2.0 18 o_ s_ 1.6930 72.0212 2.0000 + 2.0 18 o_ op_ 1.2430 87.6930 2.0000 + 2.0 18 o_ o'_ 1.2430 80.7930 2.0000 + 2.0 18 o_ sp_ 1.6330 67.9896 2.0000 + 2.0 18 o_ s'_ 1.6330 71.6896 2.0000 + 2.0 18 o_ p_ 1.6100 61.3000 2.0000 + 2.0 18 o_ si_ 1.6650 98.2000 2.0000 + 2.0 18 o_ h_ 0.9600 95.0000 2.2800 + 2.0 18 o_ f_ 1.4180 56.0000 2.0000 + 2.0 18 o_ cl_ 1.6500 76.7658 2.0000 + 2.0 18 o_ br_ 1.7980 71.1997 2.0000 + 2.0 18 o_ i_ 1.9840 66.2467 2.0000 + 2.0 18 o'_ o'_ 1.1100 121.2000 2.0000 + 2.0 18 o'_ op_ 1.2300 68.1000 2.0000 + 2.0 18 o'_ s_ 1.5900 90.1047 2.0000 + 2.0 18 o'_ sp_ 1.5600 85.3184 2.0000 + 2.0 18 o'_ s'_ 1.5400 105.3797 2.0000 + 2.0 18 o'_ p_ 1.4800 131.0000 2.0000 + 2.0 18 o'_ h_ 0.9830 114.6152 2.0000 + 2.0 18 o'_ f_ 1.2700 51.0126 2.0000 + 2.0 18 o'_ cl_ 1.6070 62.9485 2.0000 + 2.0 18 o'_ br_ 1.7550 58.3239 2.0000 + 2.0 18 o'_ i_ 1.9410 53.3079 2.0000 + 2.0 18 o'_ si_ 1.6500 113.6866 2.0000 + 2.0 18 op_ op_ 1.2300 75.0000 2.0000 + 2.0 18 op_ s_ 1.6800 66.6937 2.0000 + 2.0 18 op_ sp_ 1.6500 61.9610 2.0000 + 2.0 18 op_ s'_ 1.6200 65.7436 2.0000 + 2.0 18 op_ p_ 1.6300 71.5226 2.0000 + 2.0 18 op_ h_ 0.9830 121.5152 2.0000 + 2.0 18 op_ f_ 1.2700 57.9126 2.0000 + 2.0 18 op_ cl_ 1.6070 69.8485 2.0000 + 2.0 18 op_ br_ 1.7550 65.2239 2.0000 + 2.0 18 op_ i_ 1.9410 60.2079 2.0000 + 2.0 18 op_ si 1.5870 73.0600 2.0000 + 2.0 18 o-_ p_ 1.4800 107.0000 2.0000 + 2.0 18 s_ s_ 2.0547 45.0000 2.0000 + 2.0 18 s_ sp_ 2.0400 43.7815 2.0000 + 2.0 18 s_ s'_ 2.0400 47.4815 2.0000 + 2.0 18 s_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s'_ s'_ 1.9700 80.0000 2.0000 + 2.0 18 s'_ p_ 1.9700 63.8131 2.0000 + 2.0 18 s'_ h_ 1.3730 79.2035 2.0000 + 2.0 18 s'_ f_ 1.6600 48.8255 2.0000 + 2.0 18 s'_ cl_ 1.9970 52.7842 2.0000 + 2.0 18 s'_ br_ 2.1450 46.9004 2.0000 + 2.0 18 s'_ i_ 2.3310 41.9068 2.0000 + 2.0 18 s'_ si_ 2.0800 61.8936 2.0000 + 2.0 18 s-_ p_ 1.9800 52.7450 2.0000 + 2.0 18 sp_ sp_ 2.0100 40.0000 2.0000 + 2.0 18 sp_ s'_ 1.9900 60.0000 2.0000 + 2.0 18 sp_ p_ 1.9900 43.7949 2.0000 + 2.0 18 sp_ h_ 1.3730 75.5035 1.7700 + 2.0 18 sp_ f_ 1.6600 45.1255 2.0000 + 2.0 18 sp_ cl_ 1.9970 49.0842 2.0000 + 2.0 18 sp_ br_ 2.1450 43.2004 2.0000 + 2.0 18 sp_ i_ 2.3310 38.2068 2.0000 + 2.0 18 sp_ si_ 2.1000 41.8565 2.0000 + 2.0 18 p_ p_ 1.9700 44.0000 2.0000 + 2.0 18 p_ h_ 1.4300 56.0000 2.0000 + 2.0 18 p_ f_ 1.5400 57.5916 2.0000 + 2.0 18 p_ cl_ 2.0430 52.2057 2.0000 + 2.0 18 p_ br_ 2.1800 45.7868 2.0000 + 2.0 18 p_ i_ 2.3110 40.6770 2.0000 + 2.0 18 p_ si_ 1.9170 42.0518 2.0000 + 2.0 18 h_ h_ 0.74611 104.207 1.9561 + 2.0 18 h_ f_ 1.0230 130.1826 2.0000 + 2.0 18 h_ cl_ 1.3600 86.4756 2.0000 + 2.0 18 h_ br_ 1.5080 78.5432 2.0000 + 2.0 18 h_ i_ 1.6940 73.0108 2.0000 + 2.0 18 h_ si_ 1.4630 72.0792 2.0000 + 2.0 18 d_ d_ 0.74164 106.010 1.9382 + 2.0 18 f_ f_ 1.4170 37.5 2.6284 + 2.0 18 f_ cl_ 1.6470 51.7795 2.0000 + 2.0 18 f_ br_ 1.7950 48.3750 2.0000 + 2.0 18 f_ i_ 1.9810 43.5416 2.0000 + 2.0 18 f_ si_ 1.5870 74.3350 2.0000 + 2.0 18 cl_ cl_ 1.988 58.066 2.0183 + 2.0 18 cl_ br_ 2.1320 52.2969 2.0000 + 2.0 18 cl_ i_ 2.3180 47.3349 2.0000 + 2.0 18 cl_ si_ 2.0870 51.9937 2.0000 + 2.0 18 br_ br_ 2.290 46.336 1.9469 + 2.0 18 br_ i_ 2.4660 41.4039 2.0000 + 2.0 18 br_ si_ 2.2350 45.0580 2.0000 + 2.0 18 i_ i_ 2.662 36.46 1.8383 + 2.0 18 i_ si_ 2.4210 39.7416 2.0000 + 2.0 18 si_ si_ 2.1900 36.0000 2.0000 + +#quadratic_bond cvff_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 18 c3m_ c3m_ 1.5100 322.7158 + 2.0 18 c3m_ c4m_ 1.5260 322.7158 + 2.0 18 c3m_ c_ 1.5260 322.7158 + 2.0 18 c3m_ c'_ 1.5200 283.0924 + 2.0 18 c3m_ cp_ 1.5100 283.0924 + 2.0 18 c3m_ c=_ 1.5000 322.8000 + 2.0 18 c3m_ c=_1 1.5000 322.8000 + 2.0 18 c3m_ c=_2 1.5000 322.8000 + 2.0 18 c3m_ c=_3 1.5000 322.8000 + 2.0 18 c3m_ ct_ 1.4000 340.0000 + 2.0 18 c3m_ na_ 1.4700 356.5988 + 2.0 18 c3m_ n3m_ 1.4850 356.5988 + 2.0 18 c3m_ n4m_ 1.4700 356.5988 + 2.0 18 c3m_ n_ 1.4600 377.5752 + 2.0 18 c3m_ np_ 1.4750 336.8000 + 2.0 18 c3m_ n=_ 1.4750 336.8000 + 2.0 18 c3m_ n=_1 1.4750 336.8000 + 2.0 18 c3m_ n=_2 1.4750 336.8000 + 2.0 18 c3m_ n=_3 1.4750 336.8000 + 2.0 18 c3m_ n+_ 1.4620 270.8836 + 2.0 18 c3m_ o_ 1.4250 273.2000 + 2.0 18 c3m_ o'_ 1.3800 318.9484 + 2.0 18 c3m_ o3e_ 1.4340 273.2000 + 2.0 18 c3m_ o4e_ 1.4250 273.2000 + 2.0 18 c3m_ op_ 1.3800 346.5484 + 2.0 18 c3m_ s_ 1.8000 228.0000 + 2.0 18 c3m_ sp_ 1.7700 242.5324 + 2.0 18 c3m_ s'_ 1.7700 257.3324 + 2.0 18 c3m_ s3e_ 1.8000 228.0000 + 2.0 18 c3m_ s4e_ 1.8000 228.0000 + 2.0 18 c3m_ h_ 1.1050 340.6175 + 2.0 18 c3m_ p_ 1.7500 249.1344 + 2.0 18 c3m_ f_ 1.3630 496.0000 + 2.0 18 c3m_ cl_ 1.7610 314.0000 + 2.0 18 c3m_ br_ 1.9200 223.6000 + 2.0 18 c3m_ si_ 1.8090 238.0000 + 2.0 18 c3m_ i_ 2.1200 200.0000 + 2.0 18 c4m_ c4m_ 1.5520 322.7158 + 2.0 18 c4m_ c_ 1.5260 322.7158 + 2.0 18 c4m_ c'_ 1.5200 283.0924 + 2.0 18 c4m_ cp_ 1.5100 283.0924 + 2.0 18 c4m_ c=_ 1.5000 322.8000 + 2.0 18 c4m_ c=_1 1.5000 322.8000 + 2.0 18 c4m_ c=_2 1.5000 322.8000 + 2.0 18 c4m_ c=_3 1.5000 322.8000 + 2.0 18 c4m_ ct_ 1.4000 340.0000 + 2.0 18 c4m_ na_ 1.4700 356.5988 + 2.0 18 c4m_ n3m_ 1.4700 356.5988 + 2.0 18 c4m_ n4m_ 1.4670 356.5988 + 2.0 18 c4m_ n_ 1.4600 377.5752 + 2.0 18 c4m_ np_ 1.4750 336.8000 + 2.0 18 c4m_ n=_ 1.4750 336.8000 + 2.0 18 c4m_ n=_1 1.4750 336.8000 + 2.0 18 c4m_ n=_2 1.4750 336.8000 + 2.0 18 c4m_ n=_3 1.4750 336.8000 + 2.0 18 c4m_ n+_ 1.4620 270.8836 + 2.0 18 c4m_ o_ 1.4250 273.2000 + 2.0 18 c4m_ o'_ 1.3800 318.9484 + 2.0 18 c4m_ o3e_ 1.4250 273.2000 + 2.0 18 c4m_ o4e_ 1.4462 273.2000 + 2.0 18 c4m_ op_ 1.3800 346.5484 + 2.0 18 c4m_ s_ 1.8000 228.0000 + 2.0 18 c4m_ sp_ 1.7700 242.5324 + 2.0 18 c4m_ s'_ 1.7700 257.3324 + 2.0 18 c4m_ s3e_ 1.8000 228.0000 + 2.0 18 c4m_ s4e_ 1.8470 228.0000 + 2.0 18 c4m_ h_ 1.1050 340.6175 + 2.0 18 c4m_ p_ 1.7500 249.1344 + 2.0 18 c4m_ f_ 1.3630 496.0000 + 2.0 18 c4m_ cl_ 1.7610 314.0000 + 2.0 18 c4m_ br_ 1.9200 223.6000 + 2.0 18 c4m_ si_ 1.8090 238.0000 + 2.0 18 c4m_ i_ 2.1200 200.0000 + 2.0 18 c_ n3m_ 1.4700 356.5988 + 2.0 18 c_ n4m_ 1.4700 356.5988 + 2.0 18 c'_ n3m_ 1.4460 272.0000 + 2.0 18 c'_ n4m_ 1.4000 332.0000 + 2.0 18 c'_ s3e_ 1.7700 175.0035 + 2.0 18 c'_ s4e_ 1.7700 175.0035 + 2.0 18 cp_ n3m_ 1.4200 280.0000 + 2.0 18 cp_ n4m_ 1.4200 280.0000 + 2.0 18 cp_ s3e 1.7300 228.0000 + 2.0 18 cp_ s4e 1.7300 228.0000 + 2.0 18 c=_ n3m_ 1.4370 273.7168 + 2.0 18 c=_ n4m_ 1.4370 273.7168 + 2.0 18 c=_1 n3m_ 1.4370 273.7168 + 2.0 18 c=_1 n4m_ 1.4370 273.7168 + 2.0 18 c=_2 n3m_ 1.4370 273.7168 + 2.0 18 c=_2 n4m_ 1.4370 273.7168 + 2.0 18 c=_3 n3m_ 1.4370 273.7168 + 2.0 18 c=_3 n4m_ 1.4370 273.7168 + 2.0 18 c=_ s3e_ 1.7750 254.9440 + 2.0 18 c=_ s4e_ 1.7750 254.9440 + 2.0 18 c=_1 s3e_ 1.7750 254.9440 + 2.0 18 c=_1 s4e_ 1.7750 254.9440 + 2.0 18 c=_2 s3e_ 1.7750 254.9440 + 2.0 18 c=_2 s4e_ 1.7750 254.9440 + 2.0 18 c=_3 s3e_ 1.7750 254.9440 + 2.0 18 c=_3 s4e_ 1.7750 254.9440 + 2.0 18 ct_ n3m_ 1.3820 286.8096 + 2.0 18 ct_ n4m_ 1.3820 286.8096 + 2.0 18 ct_ s3e_ 1.7200 271.4328 + 2.0 18 ct_ s4e_ 1.7200 271.4328 + 2.0 18 na_ n3m_ 1.3940 220.8000 + 2.0 18 na_ n4m_ 1.3940 220.8000 + 2.0 18 na_ s3e_ 1.7320 206.9404 + 2.0 18 na_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ n3m_ 1.3940 220.8000 + 2.0 18 n3m_ n4m_ 1.3940 220.8000 + 2.0 18 n3m_ n_ 1.3670 221.6968 + 2.0 18 n3m_ np_ 1.3670 274.4968 + 2.0 18 n3m_ n=_ 1.3670 274.4968 + 2.0 18 n3m_ n=_1 1.3670 274.4968 + 2.0 18 n3m_ n=_2 1.3670 274.4968 + 2.0 18 n3m_ n=_3 1.3670 274.4968 + 2.0 18 n3m_ n+_ 1.3940 211.1592 + 2.0 18 n3m_ o_ 1.3250 301.3500 + 2.0 18 n3m_ op_ 1.3120 274.1760 + 2.0 18 n3m_ o'_ 1.3120 246.5760 + 2.0 18 n3m_ s_ 1.7320 206.9404 + 2.0 18 n3m_ sp_ 1.7020 190.9752 + 2.0 18 n3m_ s'_ 1.7020 205.7752 + 2.0 18 n3m_ s3e_ 1.7320 206.9404 + 2.0 18 n3m_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ p_ 1.6820 210.5400 + 2.0 18 n3m_ h_ 1.0260 457.4592 + 2.0 18 n3m_ f_ 1.3520 200.9852 + 2.0 18 n3m_ cl_ 1.6890 226.4260 + 2.0 18 n3m_ br_ 1.8370 203.8340 + 2.0 18 n3m_ i_ 2.0230 184.0104 + 2.0 18 n3m_ si_ 1.7920 204.4236 + 2.0 18 n4m_ n4m_ 1.3940 220.8000 + 2.0 18 n4m_ n_ 1.3670 221.6968 + 2.0 18 n4m_ np_ 1.3670 274.4968 + 2.0 18 n4m_ n=_ 1.3670 274.4968 + 2.0 18 n4m_ n=_1 1.3670 274.4968 + 2.0 18 n4m_ n=_2 1.3670 274.4968 + 2.0 18 n4m_ n=_3 1.3670 274.4968 + 2.0 18 n4m_ n+_ 1.3940 211.1592 + 2.0 18 n4m_ o_ 1.3250 301.3500 + 2.0 18 n4m_ op_ 1.3120 274.1760 + 2.0 18 n4m_ o'_ 1.3120 246.5760 + 2.0 18 n4m_ s_ 1.7320 206.9404 + 2.0 18 n4m_ sp_ 1.7020 190.9752 + 2.0 18 n4m_ s'_ 1.7020 205.7752 + 2.0 18 n4m_ s3e_ 1.7320 206.9404 + 2.0 18 n4m_ s4e_ 1.7320 206.9404 + 2.0 18 n4m_ p_ 1.6820 210.5400 + 2.0 18 n4m_ h_ 1.0260 457.4592 + 2.0 18 n4m_ f_ 1.3520 200.9852 + 2.0 18 n4m_ cl_ 1.6890 226.4260 + 2.0 18 n4m_ br_ 1.8370 203.8340 + 2.0 18 n4m_ i_ 2.0230 184.0104 + 2.0 18 n4m_ si_ 1.7920 204.4236 + 2.0 18 n_ s3e_ 1.7050 210.6208 + 2.0 18 n_ s4e_ 1.7050 210.6208 + 2.0 18 np_ s3e_ 1.7050 263.4208 + 2.0 18 np_ s4e_ 1.7050 263.4208 + 2.0 18 n=_ s3e_ 1.7050 263.4208 + 2.0 18 n=_ s4e_ 1.7050 263.4208 + 2.0 18 n=_1 s3e_ 1.7050 263.4208 + 2.0 18 n=_1 s4e_ 1.7050 263.4208 + 2.0 18 n=_2 s3e_ 1.7050 263.4208 + 2.0 18 n=_2 s4e_ 1.7050 263.4208 + 2.0 18 n=_3 s3e_ 1.7050 263.4208 + 2.0 18 n=_3 s4e_ 1.7050 263.4208 + 2.0 18 o_ s3e_ 1.6930 288.0848 + 2.0 18 o_ s4e_ 1.6930 288.0848 + 2.0 18 op_ s3e_ 1.6800 266.7748 + 2.0 18 op_ s4e_ 1.6800 266.7748 + 2.0 18 o'_ s3e_ 1.6500 239.5744 + 2.0 18 o'_ s4e_ 1.6500 239.5744 + 2.0 18 s_ s3e_ 2.1000 160.0000 + 2.0 18 s_ s4e_ 2.1000 160.0000 + 2.0 18 sp_ s3e_ 2.0400 175.1260 + 2.0 18 sp_ s4e_ 2.0400 175.1260 + 2.0 18 s'_ s3e_ 2.0400 189.9260 + 2.0 18 s'_ s4e_ 2.0400 189.9260 + 2.0 18 s3e_ s3e_ 2.0000 180.0000 + 2.0 18 s3e_ s4e_ 2.0000 180.0000 + 2.0 18 s3e_ p_ 2.0200 186.8792 + 2.0 18 s3e_ h_ 1.3300 274.1288 + 2.0 18 s3e_ f_ 1.6900 204.8184 + 2.0 18 s3e_ cl_ 2.0270 212.0812 + 2.0 18 s3e_ br_ 2.1750 187.8836 + 2.0 18 s3e_ i_ 2.3610 167.7624 + 2.0 18 s3e_ si_ 2.1300 177.2928 + 2.0 18 s4e_ s4e_ 2.0000 180.0000 + 2.0 18 s4e_ p_ 2.0200 186.8792 + 2.0 18 s4e_ h_ 1.3300 274.1288 + 2.0 18 s4e_ f_ 1.6900 204.8184 + 2.0 18 s4e_ cl_ 2.0270 212.0812 + 2.0 18 s4e_ br_ 2.1750 187.8836 + 2.0 18 s4e_ i_ 2.3610 167.7624 + 2.0 18 s4e_ si_ 2.1300 177.2928 + 2.0 18 c_ c_ 1.5260 322.7158 + 2.0 18 c_ c'_ 1.5200 283.0924 + 2.0 18 c_ cp_ 1.5100 283.0924 + 2.0 18 c_ c=_ 1.5000 322.8000 + 2.0 18 c_ c=_1 1.5000 322.8000 + 2.0 18 c_ c=_2 1.5000 322.8000 + 2.0 18 c_ c=_3 1.5000 322.8000 + 2.0 18 c_ ct_ 1.4000 340.0000 + 2.0 18 c_ na_ 1.4700 356.5988 + 2.0 18 c_ n_ 1.4600 377.5752 + 2.0 18 c_ np_ 1.4750 336.8000 + 2.0 18 c_ n=_ 1.4750 336.8000 + 2.0 18 c_ n=_1 1.4750 336.8000 + 2.0 18 c_ n=_2 1.4750 336.8000 + 2.0 18 c_ n=_3 1.4750 336.8000 + 2.0 18 c_ n+_ 1.4620 270.8836 + 2.0 18 c_ o_ 1.4250 273.2000 + 2.0 18 c_ op_ 1.3800 346.5484 + 2.0 18 c_ o'_ 1.3800 318.9484 + 2.0 18 c_ s_ 1.8000 228.0000 + 2.0 18 c_ sp_ 1.7700 242.5324 + 2.0 18 c_ s'_ 1.7700 257.3324 + 2.0 18 c_ h_ 1.1050 340.6175 + 2.0 18 c_ p_ 1.7500 249.1344 + 2.0 18 c_ f_ 1.3630 496.0000 + 2.0 18 c_ cl_ 1.7610 314.0000 + 2.0 18 c_ br_ 1.9200 223.6000 + 2.0 18 c_ si_ 1.8090 238.0000 + 2.0 18 c_ i_ 2.1200 200.0000 + 2.0 18 c'_ c'_ 1.5000 266.4000 + 2.0 18 c'_ cp_ 1.5000 284.3316 + 2.0 18 c'_ c=_ 1.5000 322.8000 + 2.0 18 c'_ c=_1 1.5000 322.8000 + 2.0 18 c'_ c=_2 1.5000 322.8000 + 2.0 18 c'_ c=_3 1.5000 322.8000 + 2.0 18 c'_ ct_ 1.4200 311.1492 + 2.0 18 c'_ n_ 1.3600 388.0000 + 2.0 18 c'_ n=_ 1.4050 296.2996 + 2.0 18 c'_ n=_1 1.4050 296.2996 + 2.0 18 c'_ n=_2 1.4050 296.2996 + 2.0 18 c'_ n=_3 1.4050 296.2996 + 2.0 18 c'_ np_ 1.4050 296.2996 + 2.0 18 c'_ o_ 1.3400 400.0000 + 2.0 18 c'_ o'_ 1.2200 615.3220 + 2.0 18 c'_ o-_ 1.2500 572.8860 + 2.0 18 c'_ op_ 1.3500 294.1008 + 2.0 18 c'_ s_ 1.7700 175.0035 + 2.0 18 c'_ s'_ 1.6110 510.2775 + 2.0 18 c'_ s-_ 1.6800 280.3060 + 2.0 18 c'_ sp_ 1.7400 215.3532 + 2.0 18 c'_ h_ 1.1050 340.6175 + 2.0 18 c'_ p_ 1.7200 241.3820 + 2.0 18 c'_ f_ 1.3900 217.7092 + 2.0 18 c'_ cl_ 1.7270 249.8588 + 2.0 18 c'_ br_ 1.8750 228.2808 + 2.0 18 c'_ si_ 1.8300 239.3552 + 2.0 18 c'_ i_ 2.0610 208.6024 + 2.0 18 cp_ cp_ 1.3900 480.0000 + 2.0 18 cp_ c=_ 1.5000 322.8000 + 2.0 18 cp_ c=_1 1.5000 322.8000 + 2.0 18 cp_ c=_2 1.5000 322.8000 + 2.0 18 cp_ c=_3 1.5000 322.8000 + 2.0 18 cp_ ct_ 1.4000 321.6716 + 2.0 18 cp_ na_ 1.4120 257.7752 + 2.0 18 cp_ n_ 1.4200 280.0000 + 2.0 18 cp_ n=_ 1.3850 316.0380 + 2.0 18 cp_ n=_1 1.3850 316.0380 + 2.0 18 cp_ n=_2 1.3850 316.0380 + 2.0 18 cp_ n=_3 1.3850 316.0380 + 2.0 18 cp_ np_ 1.3500 440.0000 + 2.0 18 cp_ n+_ 1.4120 251.3344 + 2.0 18 cp_ o_ 1.3700 384.0000 + 2.0 18 cp_ o'_ 1.3300 297.4852 + 2.0 18 cp_ op_ 1.3700 420.0000 + 2.0 18 cp_ s_ 1.7300 228.0000 + 2.0 18 cp_ s'_ 1.7200 239.8024 + 2.0 18 cp_ sp_ 1.7106 320.0000 + 2.0 18 cp_ h_ 1.0800 363.4164 + 2.0 18 cp_ p_ 1.7000 235.0428 + 2.0 18 cp_ f_ 1.3630 496.0000 + 2.0 18 cp_ cl_ 1.7610 314.0000 + 2.0 18 cp_ br_ 1.9200 223.6000 + 2.0 18 cp_ i_ 2.0410 217.4512 + 2.0 18 cp_ si_ 1.8100 225.1676 + 2.0 18 ci_ ci_ 1.3900 280.0000 + 2.0 18 ci_ ni_ 1.3800 320.0000 + 2.0 18 ci_ h_ 1.0800 363.4164 + 2.0 18 c=_ c=_ 1.3300 655.2000 + 2.0 18 c=_3 c=_3 1.3300 655.2000 + 2.0 18 c=_1 c=_3 1.3300 655.2000 + 2.0 18 c=_2 c=_2 1.4100 480.0000 + 2.0 18 c=_1 c=_2 1.4800 320.0000 + 2.0 18 c=_1 c=_1 1.4800 320.0000 + 2.0 18 c=_2 c=_3 1.4800 320.0000 + 2.0 18 c=_ ct_ 1.4250 337.6424 + 2.0 18 c=_ na_ 1.4370 273.7168 + 2.0 18 c=_ n_ 1.4100 279.0740 + 2.0 18 c=_1 ct_ 1.4250 337.6424 + 2.0 18 c=_1 na_ 1.4370 273.7168 + 2.0 18 c=_1 n_ 1.4100 279.0740 + 2.0 18 c=_2 ct_ 1.4250 337.6424 + 2.0 18 c=_2 na_ 1.4370 273.7168 + 2.0 18 c=_2 n_ 1.4100 279.0740 + 2.0 18 c=_3 ct_ 1.4250 337.6424 + 2.0 18 c=_3 na_ 1.4370 273.7168 + 2.0 18 c=_3 n_ 1.4100 279.0740 + 2.0 18 c=_ n=_ 1.2600 560.0000 + 2.0 18 c=_3 n=_3 1.2600 560.0000 + 2.0 18 c=_1 n=_3 1.2600 560.0000 + 2.0 18 c=_3 n=_1 1.2600 560.0000 + 2.0 18 c=_2 n=_2 1.3430 493.5268 + 2.0 18 c=_1 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_1 1.4100 331.8740 + 2.0 18 c=_1 n=_1 1.4100 331.8740 + 2.0 18 c=_3 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_3 1.4100 331.8740 + 2.0 18 c=_ np_ 1.4100 331.8740 + 2.0 18 c=_ o_ 1.3680 355.1988 + 2.0 18 c=_ op_ 1.3550 340.5116 + 2.0 18 c=_ o'_ 1.3550 312.9116 + 2.0 18 c=_ h_ 1.0900 361.6000 + 2.0 18 c=_ p_ 1.7250 250.9988 + 2.0 18 c=_ s_ 1.7750 254.9440 + 2.0 18 c=_ sp_ 1.7450 240.9880 + 2.0 18 c=_ s'_ 1.7450 255.7880 + 2.0 18 c=_ f_ 1.3950 285.1320 + 2.0 18 c=_ cl_ 1.7320 278.5132 + 2.0 18 c=_ br_ 1.8800 253.7008 + 2.0 18 c=_ i_ 2.0660 233.4432 + 2.0 18 c=_ si_ 1.8350 241.0424 + 2.0 18 c=_1 np_ 1.4100 331.8740 + 2.0 18 c=_1 o_ 1.3680 355.1988 + 2.0 18 c=_1 op_ 1.3550 340.5116 + 2.0 18 c=_1 o'_ 1.3550 312.9116 + 2.0 18 c=_1 h_ 1.0900 361.6000 + 2.0 18 c=_1 p_ 1.7250 250.9988 + 2.0 18 c=_1 s_ 1.7750 254.9440 + 2.0 18 c=_1 sp_ 1.7450 240.9880 + 2.0 18 c=_1 s'_ 1.7450 255.7880 + 2.0 18 c=_1 f_ 1.3950 285.1320 + 2.0 18 c=_1 cl_ 1.7320 278.5132 + 2.0 18 c=_1 br_ 1.8800 253.7008 + 2.0 18 c=_1 i_ 2.0660 233.4432 + 2.0 18 c=_1 si_ 1.8350 241.0424 + 2.0 18 c=_2 np_ 1.4100 331.8740 + 2.0 18 c=_2 o_ 1.3680 355.1988 + 2.0 18 c=_2 op_ 1.3550 340.5116 + 2.0 18 c=_2 o'_ 1.3550 312.9116 + 2.0 18 c=_2 h_ 1.0900 361.6000 + 2.0 18 c=_2 p_ 1.7250 250.9988 + 2.0 18 c=_2 s_ 1.7750 254.9440 + 2.0 18 c=_2 sp_ 1.7450 240.9880 + 2.0 18 c=_2 s'_ 1.7450 255.7880 + 2.0 18 c=_2 f_ 1.3950 285.1320 + 2.0 18 c=_2 cl_ 1.7320 278.5132 + 2.0 18 c=_2 br_ 1.8800 253.7008 + 2.0 18 c=_2 i_ 2.0660 233.4432 + 2.0 18 c=_2 si_ 1.8350 241.0424 + 2.0 18 c=_3 np_ 1.4100 331.8740 + 2.0 18 c=_3 o_ 1.3680 355.1988 + 2.0 18 c=_3 op_ 1.3550 340.5116 + 2.0 18 c=_3 o'_ 1.3550 312.9116 + 2.0 18 c=_3 h_ 1.0900 361.6000 + 2.0 18 c=_3 p_ 1.7250 250.9988 + 2.0 18 c=_3 s_ 1.7750 254.9440 + 2.0 18 c=_3 sp_ 1.7450 240.9880 + 2.0 18 c=_3 s'_ 1.7450 255.7880 + 2.0 18 c=_3 f_ 1.3950 285.1320 + 2.0 18 c=_3 cl_ 1.7320 278.5132 + 2.0 18 c=_3 br_ 1.8800 253.7008 + 2.0 18 c=_3 i_ 2.0660 233.4432 + 2.0 18 c=_3 si_ 1.8350 241.0424 + 2.0 18 cr_ n=_ 1.2600 560.0000 + 2.0 18 cr_ n=_1 1.2600 560.0000 + 2.0 18 cr_ n=_2 1.2600 560.0000 + 2.0 18 cr_ n=_3 1.2600 560.0000 + 2.0 18 cr_ n_ 1.3200 388.0000 + 2.0 18 ct_ ct_ 1.2040 800.0000 + 2.0 18 ct_ nt_ 1.1580 880.0000 + 2.0 18 ct_ na_ 1.3820 286.8096 + 2.0 18 ct_ n_ 1.3550 289.4448 + 2.0 18 ct_ n=_ 1.3550 342.2448 + 2.0 18 ct_ n=_1 1.3550 342.2448 + 2.0 18 ct_ n=_2 1.3550 342.2448 + 2.0 18 ct_ n=_3 1.3550 342.2448 + 2.0 18 ct_ n+_ 1.3820 278.3768 + 2.0 18 ct_ o_ 1.3130 367.8164 + 2.0 18 ct_ s_ 1.7200 271.4328 + 2.0 18 ct_ op_ 1.3000 346.4680 + 2.0 18 ct_ o'_ 1.3000 318.8680 + 2.0 18 ct_ sp_ 1.6900 256.0344 + 2.0 18 ct_ s'_ 1.6900 270.8344 + 2.0 18 ct_ p_ 1.6700 273.4668 + 2.0 18 ct_ h_ 1.0530 316.9016 + 2.0 18 ct_ f_ 1.3400 278.3932 + 2.0 18 ct_ cl_ 1.6770 292.1952 + 2.0 18 ct_ br_ 1.8250 268.8528 + 2.0 18 ct_ i_ 2.0110 248.9268 + 2.0 18 ct_ si_ 1.7800 267.2964 + 2.0 18 na_ na_ 1.3940 220.8000 + 2.0 18 na_ n_ 1.3670 221.6968 + 2.0 18 na_ np_ 1.3670 274.4968 + 2.0 18 na_ n=_ 1.3670 274.4968 + 2.0 18 na_ n=_1 1.3670 274.4968 + 2.0 18 na_ n=_2 1.3670 274.4968 + 2.0 18 na_ n=_3 1.3670 274.4968 + 2.0 18 na_ n+_ 1.3940 211.1592 + 2.0 18 na_ o_ 1.3250 301.3500 + 2.0 18 na_ s_ 1.7320 206.9404 + 2.0 18 na_ op_ 1.3120 274.1760 + 2.0 18 na_ o'_ 1.3120 246.5760 + 2.0 18 na_ sp_ 1.7020 190.9752 + 2.0 18 na_ s'_ 1.7020 205.7752 + 2.0 18 na_ p_ 1.6820 210.5400 + 2.0 18 na_ h_ 1.0260 457.4592 + 2.0 18 na_ f_ 1.3520 200.9852 + 2.0 18 na_ cl_ 1.6890 226.4260 + 2.0 18 na_ br_ 1.8370 203.8340 + 2.0 18 na_ i_ 2.0230 184.0104 + 2.0 18 na_ si_ 1.7920 204.4236 + 2.0 18 n_ n_ 1.3400 220.0000 + 2.0 18 n_ np_ 1.3400 272.8000 + 2.0 18 n_ n=_ 1.3400 272.8000 + 2.0 18 n_ n=_1 1.3400 272.8000 + 2.0 18 n_ n=_2 1.3400 272.8000 + 2.0 18 n_ n=_3 1.3400 272.8000 + 2.0 18 n_ n+_ 1.3670 210.6360 + 2.0 18 n_ o_ 1.2980 301.2632 + 2.0 18 n_ s_ 1.7050 210.6208 + 2.0 18 n_ op_ 1.2850 267.1080 + 2.0 18 n_ o'_ 1.2850 239.5080 + 2.0 18 n_ sp_ 1.6750 193.4844 + 2.0 18 n_ s'_ 1.6750 208.2844 + 2.0 18 n_ p_ 1.6550 219.9524 + 2.0 18 n_ h_ 1.0260 483.4512 + 2.0 18 n_ f_ 1.3250 189.3856 + 2.0 18 n_ cl_ 1.6620 227.5604 + 2.0 18 n_ br_ 1.8100 206.3980 + 2.0 18 n_ i_ 1.9960 186.6972 + 2.0 18 n_ si_ 1.7650 216.8064 + 2.0 18 np_ np_ 1.3400 408.0000 + 2.0 18 np_ n=_ 1.3400 325.6000 + 2.0 18 np_ n=_1 1.3400 325.6000 + 2.0 18 np_ n=_2 1.3400 325.6000 + 2.0 18 np_ n=_3 1.3400 325.6000 + 2.0 18 np_ n+_ 1.3670 263.4360 + 2.0 18 np_ o_ 1.2980 354.0632 + 2.0 18 np_ o'_ 1.2850 292.3080 + 2.0 18 np_ op_ 1.2850 319.9080 + 2.0 18 np_ s_ 1.7050 263.4208 + 2.0 18 np_ s'_ 1.6750 261.0844 + 2.0 18 np_ sp_ 1.6750 246.2844 + 2.0 18 np_ p_ 1.6550 272.7524 + 2.0 18 np_ h_ 1.0260 483.4512 + 2.0 18 np_ f_ 1.3250 242.1856 + 2.0 18 np_ cl_ 1.6620 280.3604 + 2.0 18 np_ br_ 1.8100 259.1980 + 2.0 18 np_ i_ 1.9960 239.4972 + 2.0 18 np_ si_ 1.7650 269.6064 + 2.0 18 n=_ n=_ 1.2100 651.2000 + 2.0 18 n=_3 n=_3 1.2100 651.2000 + 2.0 18 n=_1 n=_3 1.2100 651.2000 + 2.0 18 n=_2 n=_2 1.2760 488.0000 + 2.0 18 n=_1 n=_2 1.3400 325.6000 + 2.0 18 n=_1 n=_1 1.3400 325.6000 + 2.0 18 n=_2 n=_3 1.3400 325.6000 + 2.0 18 n=_ n+_ 1.3670 263.4360 + 2.0 18 n=_ o_ 1.2980 354.0632 + 2.0 18 n=_1 n+_ 1.3670 263.4360 + 2.0 18 n=_1 o_ 1.2980 354.0632 + 2.0 18 n=_2 n+_ 1.3670 263.4360 + 2.0 18 n=_2 o_ 1.2980 354.0632 + 2.0 18 n=_3 n+_ 1.3670 263.4360 + 2.0 18 n=_3 o_ 1.2980 354.0632 + 2.0 18 n=_ o'_ 1.1600 575.8720 + 2.0 18 n=_1 o'_ 1.2850 292.3080 + 2.0 18 n=_2 o'_ 1.2225 434.0900 + 2.0 18 n=_3 o'_ 1.1600 575.8720 + 2.0 18 n=_ op_ 1.2850 319.9080 + 2.0 18 n=_1 op_ 1.2850 319.9080 + 2.0 18 n=_2 op_ 1.2850 319.9080 + 2.0 18 n=_3 op_ 1.2850 319.9080 + 2.0 18 n=_ s_ 1.7050 263.4208 + 2.0 18 n=_1 s_ 1.7050 263.4208 + 2.0 18 n=_2 s_ 1.7050 263.4208 + 2.0 18 n=_3 s_ 1.7050 263.4208 + 2.0 18 n=_ sp_ 1.6750 246.2844 + 2.0 18 n=_1 sp_ 1.6750 246.2844 + 2.0 18 n=_2 sp_ 1.6750 246.2844 + 2.0 18 n=_3 sp_ 1.6750 246.2844 + 2.0 18 n=_ s'_ 1.5900 489.2400 + 2.0 18 n=_1 s'_ 1.6750 261.0844 + 2.0 18 n=_2 s'_ 1.6325 375.1624 + 2.0 18 n=_3 s'_ 1.5900 489.2400 + 2.0 18 n=_ p_ 1.6550 272.7524 + 2.0 18 n=_ h_ 1.0380 551.2061 + 2.0 18 n=_ f_ 1.3250 242.1856 + 2.0 18 n=_ cl_ 1.6620 280.3604 + 2.0 18 n=_ br_ 1.8100 259.1980 + 2.0 18 n=_ i_ 1.9960 239.4972 + 2.0 18 n=_ si_ 1.7650 269.6064 + 2.0 18 n=_1 p_ 1.6550 272.7524 + 2.0 18 n=_1 h_ 1.0380 551.2061 + 2.0 18 n=_1 f_ 1.3250 242.1856 + 2.0 18 n=_1 cl_ 1.6620 280.3604 + 2.0 18 n=_1 br_ 1.8100 259.1980 + 2.0 18 n=_1 i_ 1.9960 239.4972 + 2.0 18 n=_1 si_ 1.7650 269.6064 + 2.0 18 n=_2 p_ 1.6550 272.7524 + 2.0 18 n=_2 h_ 1.0380 551.2061 + 2.0 18 n=_2 f_ 1.3250 242.1856 + 2.0 18 n=_2 cl_ 1.6620 280.3604 + 2.0 18 n=_2 br_ 1.8100 259.1980 + 2.0 18 n=_2 i_ 1.9960 239.4972 + 2.0 18 n=_2 si_ 1.7650 269.6064 + 2.0 18 n=_3 p_ 1.6550 272.7524 + 2.0 18 n=_3 h_ 1.0380 551.2061 + 2.0 18 n=_3 f_ 1.3250 242.1856 + 2.0 18 n=_3 cl_ 1.6620 280.3604 + 2.0 18 n=_3 br_ 1.8100 259.1980 + 2.0 18 n=_3 i_ 1.9960 239.4972 + 2.0 18 n=_3 si_ 1.7650 269.6064 + 2.0 18 n+_ n+_ 1.3940 193.5604 + 2.0 18 n+_ o_ 1.3250 291.0020 + 2.0 18 n+_ s_ 1.7320 200.1168 + 2.0 18 n+_ op_ 1.3120 261.7060 + 2.0 18 n+_ o'_ 1.3120 234.1060 + 2.0 18 n+_ sp_ 1.7020 183.2952 + 2.0 18 n+_ s'_ 1.7020 198.0952 + 2.0 18 n+_ p_ 1.6820 209.1536 + 2.0 18 n+_ h_ 1.0650 461.1848 + 2.0 18 n+_ f_ 1.3520 178.0372 + 2.0 18 n+_ cl_ 1.6890 217.7248 + 2.0 18 n+_ br_ 1.8370 196.5940 + 2.0 18 n+_ i_ 2.0230 177.2764 + 2.0 18 n+_ si_ 1.7920 206.9412 + 2.0 18 nz_ nz_ 1.0976 1632.4955 + 2.0 18 nt_ nt_ 1.0976 1632.4955 + 2.0 18 o_ o_ 1.2080 833.6868 + 2.0 18 o_ s_ 1.6930 288.0848 + 2.0 18 o_ op_ 1.2430 350.7720 + 2.0 18 o_ o'_ 1.2430 323.1720 + 2.0 18 o_ sp_ 1.6330 271.9584 + 2.0 18 o_ s'_ 1.6330 286.7584 + 2.0 18 o_ p_ 1.6100 245.2000 + 2.0 18 o_ si_ 1.6650 392.8000 + 2.0 18 o_ h_ 0.9600 493.8480 + 2.0 18 o_ f_ 1.4180 224.0000 + 2.0 18 o_ cl_ 1.6500 307.0632 + 2.0 18 o_ br_ 1.7980 284.7988 + 2.0 18 o_ i_ 1.9840 264.9868 + 2.0 18 o'_ o'_ 1.1100 484.8000 + 2.0 18 o'_ op_ 1.2300 272.4000 + 2.0 18 o'_ s_ 1.5900 360.4188 + 2.0 18 o'_ sp_ 1.5600 341.2736 + 2.0 18 o'_ s'_ 1.5400 421.5188 + 2.0 18 o'_ p_ 1.4800 524.0000 + 2.0 18 o'_ h_ 0.9830 458.4610 + 2.0 18 o'_ f_ 1.2700 204.0505 + 2.0 18 o'_ cl_ 1.6070 251.7939 + 2.0 18 o'_ br_ 1.7550 233.2954 + 2.0 18 o'_ i_ 1.9410 213.2317 + 2.0 18 o'_ si_ 1.6500 454.7464 + 2.0 18 op_ op_ 1.2300 300.0000 + 2.0 18 op_ s_ 1.6800 266.7748 + 2.0 18 op_ sp_ 1.6500 247.8440 + 2.0 18 op_ s'_ 1.6200 262.9744 + 2.0 18 op_ p_ 1.6300 286.0904 + 2.0 18 op_ h_ 0.9830 486.0610 + 2.0 18 op_ f_ 1.2700 231.6505 + 2.0 18 op_ cl_ 1.6070 279.3939 + 2.0 18 op_ br_ 1.7550 260.8954 + 2.0 18 op_ i_ 1.9410 240.8317 + 2.0 18 op_ si 1.5870 292.2400 + 2.0 18 o-_ p_ 1.4800 428.0000 + 2.0 18 s_ s_ 2.0547 180.0000 + 2.0 18 s_ sp_ 2.0400 175.1260 + 2.0 18 s_ s'_ 2.0400 189.9260 + 2.0 18 s_ p_ 2.0200 186.8792 + 2.0 18 s_ h_ 1.3300 274.1288 + 2.0 18 s_ f_ 1.6900 204.8184 + 2.0 18 s_ cl_ 2.0270 212.0812 + 2.0 18 s_ br_ 2.1750 187.8836 + 2.0 18 s_ i_ 2.3610 167.7624 + 2.0 18 s_ si_ 2.1300 177.2928 + 2.0 18 s'_ s'_ 1.9700 320.0000 + 2.0 18 s'_ p_ 1.9700 255.2524 + 2.0 18 s'_ h_ 1.3730 316.8138 + 2.0 18 s'_ f_ 1.6600 195.3021 + 2.0 18 s'_ cl_ 1.9970 211.1368 + 2.0 18 s'_ br_ 2.1450 187.6017 + 2.0 18 s'_ i_ 2.3310 167.6272 + 2.0 18 s'_ si_ 2.0800 247.5744 + 2.0 18 s-_ p_ 1.9800 210.9800 + 2.0 18 sp_ sp_ 2.0100 160.0000 + 2.0 18 sp_ s'_ 1.9900 240.0000 + 2.0 18 sp_ p_ 1.9900 175.1796 + 2.0 18 sp_ h_ 1.3730 236.5449 + 2.0 18 sp_ f_ 1.6600 180.5021 + 2.0 18 sp_ cl_ 1.9970 196.3368 + 2.0 18 sp_ br_ 2.1450 172.8017 + 2.0 18 sp_ i_ 2.3310 152.8272 + 2.0 18 sp_ si_ 2.1000 167.4260 + 2.0 18 p_ p_ 1.9700 176.0000 + 2.0 18 p_ h_ 1.4300 224.0000 + 2.0 18 p_ f_ 1.5400 230.3664 + 2.0 18 p_ cl_ 2.0430 208.8228 + 2.0 18 p_ br_ 2.1800 183.1472 + 2.0 18 p_ i_ 2.3110 162.7080 + 2.0 18 p_ si_ 1.9170 168.2072 + 2.0 18 h_ h_ 0.7461 398.7301 + 2.0 18 h_ f_ 1.0230 520.7304 + 2.0 18 h_ cl_ 1.3600 345.9024 + 2.0 18 h_ br_ 1.5080 314.1728 + 2.0 18 h_ i_ 1.6940 292.0432 + 2.0 18 h_ si_ 1.4630 288.3168 + 2.0 18 d_ d_ 0.7416 398.2392 + 2.0 18 f_ f_ 1.4170 259.0683 + 2.0 18 f_ cl_ 1.6470 207.1180 + 2.0 18 f_ br_ 1.7950 193.5000 + 2.0 18 f_ i_ 1.9810 174.1664 + 2.0 18 f_ si_ 1.5870 297.3400 + 2.0 18 cl_ cl_ 1.9880 236.5339 + 2.0 18 cl_ br_ 2.1320 209.1876 + 2.0 18 cl_ i_ 2.3180 189.3396 + 2.0 18 cl_ si_ 2.0870 207.9748 + 2.0 18 br_ br_ 2.2900 175.6329 + 2.0 18 br_ i_ 2.4660 165.6156 + 2.0 18 br_ si_ 2.2350 180.2320 + 2.0 18 i_ i_ 2.6620 123.2110 + 2.0 18 i_ si_ 2.4210 158.9664 + 2.0 18 si_ si_ 2.1900 144.0000 + + +#quadratic_angle cvff_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 18 c3m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c_ c3m_ *7 109.5000 46.0000 + 2.0 18 n_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000 + 2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 18 n_ c3m_ c_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c3m_ *5 109.5000 70.0000 + 2.0 18 o'_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000 + 2.0 18 o4e_ c3m_ *5 109.5000 70.0000 + 2.0 18 s_ c3m_ *4 109.5000 62.0000 + 2.0 18 s'_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000 + 2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 18 s4e_ c3m_ *4 109.5000 62.0000 + 2.0 18 h_ c3m_ *2 109.5000 44.0000 + 2.0 18 f_ c3m_ *3 107.8000 95.0000 + 2.0 18 f_ c3m_ h_ 107.1000 62.0000 + 2.0 18 si_ c3m_ *1 112.3000 34.6000 + 2.0 18 * c3m_ * 109.5000 60.0000 + 2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 18 c3m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 18 c_ c4m_ *7 109.5000 46.0000 + 2.0 18 n_ c4m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 18 n_ c4m_ c_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c4m_ *5 109.5000 70.0000 + 3.3 33 beoh_ o_ h_ 109.5000 0.0000 + 2.0 18 o'_ c4m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 18 s_ c4m_ *4 109.5000 62.0000 + 2.0 18 s'_ c4m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c4m_ *4 109.5000 62.0000 + 2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 18 s4e_ c4m_ *4 109.5000 62.0000 + 2.0 18 h_ c4m_ *2 109.5000 44.0000 + 2.0 18 f_ c4m_ *3 107.8000 95.0000 + 2.0 18 f_ c4m_ h_ 107.1000 62.0000 + 2.0 18 si_ c4m_ *1 112.3000 34.6000 + 2.0 18 * c4m_ * 109.5000 60.0000 + 2.0 18 c3m_ c_ *7 109.5000 46.0000 + 2.0 18 c4m_ c_ *7 109.5000 46.0000 + 2.0 18 n3m_ c_ *6 109.5000 50.0000 + 2.0 18 n4m_ c_ *6 109.5000 50.0000 + 2.0 18 n3m_ c_ c_ 114.0000 50.0000 + 2.0 18 n4m_ c_ c_ 114.0000 50.0000 + 2.0 18 n_ c_ c3m_ 114.0000 50.0000 + 2.0 18 n_ c_ c4m_ 114.0000 50.0000 + 2.0 18 s3m_ c_ *4 109.5000 62.0000 + 2.0 18 s4m_ c_ *4 109.5000 62.0000 + 2.0 18 c3m_ c'_ *9 120.0000 40.0000 + 2.0 18 c4m_ c'_ *9 120.0000 40.0000 + 2.0 18 n3m_ c'_ *8 120.0000 53.5000 + 2.0 18 n4m_ c'_ *8 120.0000 53.5000 + 2.0 18 s3e_ c'_ *5 120.0000 40.0000 + 2.0 18 s4e_ c'_ *5 120.0000 40.0000 + 2.0 18 n3m_ c'_ c_ 114.0000 82.0000 + 2.0 18 n4m_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ n3m_ 125.0000 145.0000 + 2.0 18 o'_ c'_ n4m_ 123.0000 145.0000 + 2.0 18 c3m_ cp_ *7 120.0000 80.0000 + 2.0 18 c4m_ cp_ *7 120.0000 80.0000 + 2.0 18 n3m_ cp_ *6 120.0000 102.0000 + 2.0 18 n4m_ cp_ *6 120.0000 102.0000 + 2.0 18 s3e_ cp_ *4 120.0000 89.0000 + 2.0 18 s4e_ cp_ *4 120.0000 89.0000 + 2.0 18 c3m_ c=_ *7 120.0000 36.2000 + 2.0 18 c4m_ c=_ *7 120.0000 36.2000 + 2.0 18 n3m_ c=_ *6 120.0000 90.0000 + 2.0 18 n4m_ c=_ *6 120.0000 90.0000 + 2.0 18 s3e_ c=_ *4 120.0000 40.0000 + 2.0 18 s4e_ c=_ *4 120.0000 40.0000 + 2.0 18 c3m_ na_ *9 109.0000 80.0000 + 2.0 18 c4m_ na_ *9 109.0000 80.0000 + 2.0 18 n3m_ na_ *8 109.0000 80.0000 + 2.0 18 n4m_ na_ *8 109.0000 80.0000 + 2.0 18 s3e_ na_ *5 109.0000 80.0000 + 2.0 18 s4e_ na_ *5 109.0000 80.0000 + 2.0 18 c_ n3m_ *9 114.0000 80.0000 + 2.0 18 c_ n3m_ c3m_ 113.0000 80.0000 + 2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 18 n_ n3m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n3m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n3m_ *8 109.0000 80.0000 + 2.0 18 o_ n3m_ *7 109.0000 80.0000 + 2.0 18 o'_ n3m_ *6 114.0000 80.0000 + 2.0 18 s_ n3m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s'_ n3m_ *4 114.0000 80.0000 + 2.0 18 h_ n3m_ *3 110.0000 41.6000 + 2.0 18 h_ n3m_ c3m_ 110.0000 41.6000 + 2.0 18 f_ n3m_ *2 109.0000 80.0000 + 2.0 18 si_ n3m_ *1 109.0000 41.6000 + 2.0 18 * n3m_ * 109.0000 80.0000 + 2.0 18 c_ n4m_ *9 110.0000 80.0000 + 2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 18 n_ n4m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n4m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n4m_ *8 109.0000 80.0000 + 2.0 18 o_ n4m_ *7 109.0000 80.0000 + 2.0 18 o'_ n4m_ *6 114.0000 80.0000 + 2.0 18 s_ n4m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s'_ n4m_ *4 114.0000 80.0000 + 2.0 18 h_ n4m_ *3 110.0000 41.6000 + 2.0 18 h_ n4m_ c4m_ 110.0000 41.6000 + 2.0 18 f_ n4m_ *2 109.0000 80.0000 + 2.0 18 si_ n4m_ *1 109.0000 41.6000 + 2.0 18 * n4m_ * 109.0000 80.0000 + 2.0 18 c3m_ n_ *9 120.0000 50.0000 + 2.0 18 c4m_ n_ *9 120.0000 50.0000 + 2.0 18 s3e_ n_ *5 120.0000 50.0000 + 2.0 18 s4e_ n_ *5 120.0000 50.0000 + 2.0 18 c3m_ np_ *7 120.0000 75.0000 + 2.0 18 c4m_ np_ *7 120.0000 75.0000 + 2.0 18 s3e_ np_ *4 120.0000 75.0000 + 2.0 18 s4e_ np_ *4 120.0000 75.0000 + 2.0 18 c3m_ o_ *7 109.5000 60.0000 + 2.0 18 c4m_ o_ *7 109.5000 60.0000 + 2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 18 n3m_ o_ *6 120.0000 72.0000 + 2.0 18 n4m_ o_ *6 120.0010 72.0000 + 2.0 18 s3e_ o_ *4 109.5000 60.0000 + 2.0 18 s4e_ o_ *4 109.5000 60.0000 + 2.0 18 * op_ * 108.0000 75.0000 + 2.0 18 si_ op_ *1 106.0000 27.5000 + 2.0 18 c3m_ s_ *7 99.0000 58.0000 + 2.0 18 c4m_ s_ *7 99.0000 58.0000 + 2.0 18 n3m_ s_ *6 113.1000 42.3000 + 2.0 18 n4m_ s_ *6 113.1000 42.3000 + 2.0 18 s3e_ s_ *4 103.5000 75.0000 + 2.0 18 s4e_ s_ *4 103.5000 75.0000 + 2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 18 c3m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c_ s3e_ *7 99.0000 58.0000 + 2.0 18 n_ s3e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s3e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s3e_ *6 113.1000 42.3000 + 2.0 18 o_ s3e_ *5 113.1000 42.3000 + 2.0 18 o'_ s3e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s'_ s3e_ *4 109.5000 75.0000 + 2.0 18 s_ s3e_ *4 109.5000 75.0000 + 2.0 18 h_ s3e_ *2 112.0000 31.8000 + 2.0 18 f_ s3e_ *3 109.5000 75.0000 + 2.0 18 si_ s3e_ *1 109.5000 48.0000 + 2.0 18 * s3e_ * 109.5000 75.0000 + 2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 18 c3m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c_ s4e_ *7 99.0000 58.0000 + 2.0 18 n_ s4e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s4e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s4e_ *6 113.1000 42.3000 + 2.0 18 o_ s4e_ *5 113.1000 42.3000 + 2.0 18 o'_ s4e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s'_ s4e_ *4 109.5000 75.0000 + 2.0 18 s_ s4e_ *4 109.5000 75.0000 + 2.0 18 h_ s4e_ *2 112.0000 31.8000 + 2.0 18 f_ s4e_ *3 109.5000 75.0000 + 2.0 18 si_ s4e_ *1 109.5000 48.0000 + 2.0 18 * s4e_ * 109.5000 75.0000 + 2.0 18 c3m_ sp_ *7 92.5670 126.5060 + 2.0 18 c4m_ sp_ *7 92.5670 126.5060 + 2.0 18 c3m_ p_ *9 109.5000 45.0000 + 2.0 18 c4m_ p_ *9 109.5000 45.0000 + 2.0 18 c3m_ si_ *7 113.5000 44.4000 + 2.0 18 c4m_ si_ *7 113.5000 44.4000 + 2.0 18 c_ c_ *7 109.5000 46.0000 + 2.0 18 n_ c_ *6 109.5000 50.0000 + 2.0 18 n_ c_ c_ 114.0000 50.0000 + 2.0 18 o_ c_ *5 109.5000 70.0000 + 2.0 18 s_ c_ *4 109.5000 62.0000 + 2.0 18 s'_ c_ *4 109.5000 62.0000 + 2.0 18 c_ c_ o_ 110.5000 46.0000 + 2.0 18 c_ c_ s_ 115.0000 46.0000 + 2.0 18 h_ c_ *2 109.5000 44.0000 + 2.0 18 f_ c_ *3 107.8000 95.0000 + 2.0 18 f_ c_ h_ 107.1000 62.0000 + 2.0 18 si_ c_ *1 112.3000 34.6000 + 2.0 18 * c_ * 109.5000 60.0000 + 2.0 18 c_ c'_ c_ 115.0000 40.0000 + 2.0 18 c_ c'_ *9 120.0000 40.0000 + 2.0 18 n_ c'_ *8 120.0000 53.5000 + 2.0 18 o_ c'_ *7 110.0000 122.0000 + 2.0 18 o'_ c'_ *6 120.0000 68.0000 + 2.0 18 s_ c'_ *5 120.0000 40.0000 + 2.0 18 s'_ c'_ *4 123.0000 80.0000 + 2.0 18 h_ c'_ *2 110.0000 55.0000 + 2.0 18 n_ c'_ n_ 120.0000 102.0000 + 2.0 18 n_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ o_ 123.0000 145.0000 + 2.0 18 o'_ c'_ h_ 120.0000 55.0000 + 2.0 18 o'_ c'_ n_ 123.0000 145.0000 + 2.0 18 h_ c'_ h_ 117.0200 26.3900 + 2.0 18 f_ c'_ *3 120.0000 99.0000 + 2.0 18 si_ c'_ *1 120.0000 34.6000 + 2.0 18 * c'_ * 120.0000 65.0000 + 2.0 18 c_ cp_ *7 120.0000 80.0000 + 2.0 18 n_ cp_ *6 120.0000 102.0000 + 2.0 18 o_ cp_ *5 120.0000 60.0000 + 2.0 18 o'_ cp_ *5 120.0000 60.0000 + 2.0 18 s_ cp_ *4 120.0000 89.0000 + 2.0 18 s_ cp_ c_ 114.0000 89.0000 + 2.0 18 s'_ cp_ *4 120.0000 60.0000 + 2.0 18 h_ cp_ *2 120.0000 37.0000 + 2.0 18 f_ cp_ *3 120.0000 99.0000 + 2.0 18 si_ cp_ *1 120.0000 34.6000 + 2.0 18 * cp_ * 120.0000 65.0000 + 2.0 18 c_ c=_ *7 120.0000 36.2000 + 2.0 18 n_ c=_ *6 120.0000 90.0000 + 2.0 18 o_ c=_ *5 120.0000 68.0000 + 2.0 18 o'_ c=_ *5 120.0000 68.0000 + 2.0 18 s'_ c=_ *4 120.0000 40.0000 + 2.0 18 s_ c=_ *4 120.0000 40.0000 + 2.0 18 h_ c=_ *2 120.0000 37.5000 + 2.0 18 f_ c=_ *3 120.0000 96.0000 + 2.0 18 si_ c=_ *1 120.0000 34.6000 + 2.0 18 * c=_ * 120.0000 60.0000 + 2.0 18 * ct_ * 180.0000 200.0000 + 2.0 18 c_ na_ *9 109.0000 80.0000 + 2.0 18 n_ na_ *8 109.0000 80.0000 + 2.0 18 o_ na_ *7 109.0000 80.0000 + 2.0 18 o'_ na_ *6 114.0000 80.0000 + 2.0 18 s_ na_ *5 109.0000 80.0000 + 2.0 18 s'_ na_ *4 114.0000 80.0000 + 2.0 18 f_ na_ *2 109.0000 80.0000 + 2.0 18 h_ na_ *3 110.0000 41.6000 + 2.0 18 si_ na_ *1 109.0000 41.6000 + 2.0 18 * na_ * 109.0000 80.0000 + 2.0 18 c_ n_ *9 120.0000 50.0000 + 2.0 18 n_ n_ *8 120.0000 50.0000 + 2.0 18 o_ n_ *7 120.0000 50.0000 + 2.0 18 o'_ n_ *6 120.0000 80.0000 + 2.0 18 s_ n_ *5 120.0000 50.0000 + 2.0 18 s'_ n_ *4 120.0000 70.0000 + 2.0 18 f_ n_ *2 120.0000 50.0000 + 2.0 18 h_ n_ *3 122.0000 35.0000 + 2.0 18 si_ n_ *1 120.0000 35.0000 + 2.0 18 * n_ * 120.0000 50.0000 + 2.0 18 c_ np_ *7 120.0000 75.0000 + 2.0 18 n_ np_ *6 120.0000 75.0000 + 2.0 18 o_ np_ *5 120.0000 75.0000 + 2.0 18 o'_ np_ *5 120.0000 75.0000 + 2.0 18 s_ np_ *4 120.0000 75.0000 + 2.0 18 s'_ np_ *4 120.0000 75.0000 + 2.0 18 f_ np_ *2 120.0000 75.0000 + 2.0 18 h_ np_ *3 120.0000 27.5000 + 2.0 18 si_ np_ *1 120.0000 27.5000 + 2.0 18 * np_ * 120.0000 75.0000 + 2.0 18 * nt_ * 180.0 50.0 + 2.0 18 c_ o_ *7 109.5000 60.0000 + 2.0 18 n_ o_ *6 120.0000 72.0000 + 2.0 18 o_ o_ *5 109.5000 60.0000 + 2.0 18 o'_ o_ *5 109.5000 60.0000 + 2.0 18 s_ o_ *4 109.5000 60.0000 + 2.0 18 s'_ o_ *4 109.5000 60.0000 + 2.0 18 h_ o_ *2 109.0000 58.5000 + 2.0 18 h_ o*_ h_ 104.5000 50.0000 + 2.0 18 f_ o_ *3 109.5000 60.0000 + 2.0 18 si_ o_ *1 124.1000 56.4000 + 2.0 18 si_ o_ si 149.8000 31.1000 + 2.0 18 * o_ * 109.5000 60.0000 + 2.0 18 c_ s_ *7 102.0000 58.0000 + 2.0 18 n_ s_ *6 113.1000 42.3000 + 2.0 18 o_ s_ *5 113.1000 42.3000 + 2.0 18 o'_ s_ *5 113.1000 42.3000 + 2.0 18 s_ s_ *4 103.5000 75.0000 + 2.0 18 s'_ s_ *4 109.5000 75.0000 + 2.0 18 h_ s_ *2 112.0000 31.8000 + 2.0 18 f_ s_ *3 109.5000 75.0000 + 2.0 18 si_ s_ *1 109.5000 48.0000 + 2.0 18 * s_ * 109.5000 50.0000 + 2.0 18 c_ sp_ *7 92.5670 126.5060 + 2.0 18 n_ sp_ *6 92.5670 126.5060 + 2.0 18 o_ sp_ *5 92.5670 126.5060 + 2.0 18 o'_ sp_ *5 92.5670 126.5060 + 2.0 18 s_ sp_ *4 92.5670 126.5060 + 2.0 18 s'_ sp_ *4 92.5670 126.5060 + 2.0 18 h_ sp_ *2 96.0000 48.0000 + 2.0 18 f_ sp_ *3 92.5670 126.5060 + 2.0 18 si_ sp_ *1 96.0000 48.0000 + 2.0 18 * sp_ * 92.5670 120.0000 + 2.0 18 c_ p_ *9 109.5000 45.0000 + 2.0 18 n_ p_ *8 109.5000 45.0000 + 2.0 18 o_ p_ *7 109.5000 45.0000 + 2.0 18 o'_ p_ *6 120.0000 110.0000 + 2.0 18 s_ p_ *5 109.5000 45.0000 + 2.0 18 s'_ p_ *4 120.0000 100.0000 + 2.0 18 h_ p_ *2 109.5000 45.0000 + 2.0 18 f_ p_ *3 109.5000 45.0000 + 2.0 18 si_ p_ *1 109.5000 30.0000 + 2.0 18 * p_ * 109.5000 45.0000 + 2.0 18 c_ si_ *7 113.5000 44.4000 + 2.0 18 n_ si_ *6 113.5000 44.4000 + 2.0 18 o_ si_ *5 113.1000 42.3000 + 2.0 18 s_ si_ *4 113.1000 42.3000 + 2.0 18 h_ si_ *2 112.0000 31.8000 + 2.0 18 f_ si_ *3 117.3000 44.1000 + 2.0 18 si_ si_ *1 113.4000 33.3000 + 2.0 18 * si_ * 113.5000 44.4000 + + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + 2.0 18 * c'_ n3n_ * 0.7000 2 180. + 2.0 18 * cp_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_1 n3n_ * 0.7000 2 180. + 2.0 18 * c=_2 n3n_ * 0.7000 2 180. + 2.0 18 * c=_3 n3n_ * 0.7000 2 180. + 2.0 18 * ct_ n3n_ * 0.0000 0 0. + 2.0 18 * na_ n3n_ * 0.0000 0 0. + 2.0 18 * n_ n3n_ * 0.0500 2 180. + 2.0 18 * n3n_ n3n_ * 0.0500 2 180. + 2.0 18 * np_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_1 n3n_ * 0.0500 2 180. + 2.0 18 * n=_2 n3n_ * 0.0500 2 180. + 2.0 18 * n=_3 n3n_ * 0.0500 2 180. + 2.0 18 * o_ n3n_ * 0.3000 3 0. + 2.0 18 * s_ n3n_ * 0.3000 2 0. + 2.0 18 * si_ n3n_ * 0.0500 3 0. + 2.0 18 * c_ c_ * 0.1580 3 0. + 2.0 18 * c_ c'_ * 0.0000 0 0. + 2.0 18 * c_ cp_ * 0.0000 0 0. + 2.0 18 * c_ c=_ * 0.2110 3 0. + 2.0 18 * c_ c=_1 * 0.2110 3 0. + 2.0 18 * c_ c=_2 * 0.2110 3 0. + 2.0 18 * c_ c=_3 * 0.2110 3 0. + 2.0 18 * c_ ct_ * 0.0000 0 0. + 2.0 18 * c_ na_ * 0.0500 3 0. + 2.0 18 * c_ n_ * 0.0000 0 0. + 2.0 18 * c_ np_ * 0.0000 0 0. + 2.0 18 * c_ n=_ * 0.0000 0 0. + 2.0 18 * c_ n=_1 * 0.0000 0 0. + 2.0 18 * c_ n=_2 * 0.0000 0 0. + 2.0 18 * c_ n=_3 * 0.0000 0 0. + 2.0 18 * c_ o_ * 0.1300 3 0. + 2.0 18 * c_ s_ * 0.1367 3 0. + 2.0 18 * c_ p_ * 0.0000 0 0. + 2.0 18 * c_ si_ * 0.1111 3 0. + 2.0 18 * c'_ c'_ * 0.4500 2 180. + 2.0 18 * c'_ cp_ * 2.5000 2 180. + 2.0 18 * c'_ c=_ * 0.4500 2 180. + 2.0 18 * c'_ c=_1 * 0.4500 2 180. + 2.0 18 * c'_ c=_2 * 0.4500 2 180. + 2.0 18 * c'_ c=_3 * 0.4500 2 180. + 2.0 18 * c'_ ct_ * 0.0000 0 0. + 2.0 18 * c'_ n_ * 3.2000 2 180. + 2.0 18 * c'_ n_ h_ 1.2000 2 180. + 2.0 18 * c'_ n=_ * 0.9000 2 180. + 2.0 18 * c'_ n=_1 * 0.9000 2 180. + 2.0 18 * c'_ n=_2 * 0.9000 2 180. + 2.0 18 * c'_ n=_3 * 0.9000 2 180. + 2.0 18 * c'_ np_ * 5.0000 2 180. + 2.0 18 * c'_ np_ h 1.0000 2 180. + 2.0 18 * c'_ o_ * 2.2500 2 180. + 2.0 18 * c'_ op_ * 2.2500 2 180. + 2.0 18 * c'_ s_ * 1.5000 2 180. + 2.0 18 * c'_ sp_ * 1.5000 2 180. + 2.0 18 * c'_ si_ * 0.0000 0 0. + 2.0 18 * cp_ cp_ * 3.0000 2 180. + 2.0 18 * cp_ c=_ * 0.5000 2 180. + 2.0 18 * cp_ c=_1 * 0.5000 2 180. + 2.0 18 * cp_ c=_2 * 0.5000 2 180. + 2.0 18 * cp_ c=_3 * 0.5000 2 180. + 2.0 18 * cp_ ct_ * 0.0000 0 0. + 2.0 18 * cp_ na_ * 2.2500 2 180. + 2.0 18 * cp_ n_ * 2.2500 2 180. + 2.0 18 * cp_ np_ * 2.0000 2 180. + 2.0 18 * cp_ np_ h_ 1.0000 2 180. + 2.0 18 * cp_ n=_ * 1.2500 2 180. + 2.0 18 * cp_ n=_1 * 1.2500 2 180. + 2.0 18 * cp_ n=_2 * 1.2500 2 180. + 2.0 18 * cp_ n=_3 * 1.2500 2 180. + 2.0 18 * cp_ o_ * 1.8000 2 180. + 2.0 18 * cp_ o_ h_ 0.7500 2 180. + 2.0 18 * cp_ op_ * 6.0000 2 180. + 2.0 18 * cp_ s_ * 1.5000 2 180. + 2.0 18 * cp_ sp_ * 6.0000 2 180. + 2.0 18 * cp_ si_ * 0.1667 3 0. + 2.0 18 * cp_ p_ * 0.2500 3 0. + 2.0 18 * c=_ c=_ * 4.0750 2 180. + 2.0 18 * c=_3 c=_3 * 4.0750 2 180. + 2.0 18 * c=_1 c=_3 * 4.0750 2 180. + 2.0 18 * c=_2 c=_2 * 3.0000 2 180. + 2.0 18 * c=_1 c=_1 * 0.6250 2 180. + 2.0 18 * c=_1 c=_2 * 0.6250 2 180. + 2.0 18 * c=_2 c=_3 * 0.6250 2 180. + 2.0 18 * c=_ ct_ * 0.0000 0 0. + 2.0 18 * c=_ na_ * 0.0000 0 0. + 2.0 18 * c=_ n_ * 1.2500 2 180. + 2.0 18 * c=_ np_ * 1.5000 2 180. + 2.0 18 * c=_ np_ h_ 0.7500 2 180. + 2.0 18 * c=_1 ct_ * 0.0000 0 0. + 2.0 18 * c=_1 na_ * 0.0000 0 0. + 2.0 18 * c=_1 n_ * 1.2500 2 180. + 2.0 18 * c=_1 np_ * 1.5000 2 180. + 2.0 18 * c=_1 np_ h_ 0.7500 2 180. + 2.0 18 * c=_2 ct_ * 0.0000 0 0. + 2.0 18 * c=_2 na_ * 0.0000 0 0. + 2.0 18 * c=_2 n_ * 1.2500 2 180. + 2.0 18 * c=_2 np_ * 1.5000 2 180. + 2.0 18 * c=_2 np_ h_ 0.7500 2 180. + 2.0 18 * c=_3 ct_ * 0.0000 0 0. + 2.0 18 * c=_3 na_ * 0.0000 0 0. + 2.0 18 * c=_3 n_ * 1.2500 2 180. + 2.0 18 * c=_3 np_ * 1.5000 2 180. + 2.0 18 * c=_3 np_ h_ 0.7500 2 180. + 2.0 18 * c=_ n=_ * 8.1500 2 180. + 2.0 18 * c=_3 n=_3 * 8.1500 2 180. + 2.0 18 * c=_1 n=_3 * 8.1500 2 180. + 2.0 18 * c=_3 n=_1 * 8.1500 2 180. + 2.0 18 * c=_2 n=_2 * 2.5000 2 180. + 2.0 18 * c=_1 n=_1 * 0.6250 2 180. + 2.0 18 * c=_1 n=_2 * 0.6250 2 180. + 2.0 18 * c=_2 n=_1 * 0.6250 2 180. + 2.0 18 * c=_2 n=_3 * 0.6250 2 180. + 2.0 18 * c=_3 n=_2 * 0.6250 2 180. + 2.0 18 * c=_ o_ * 0.9000 2 180. + 2.0 18 * c=_ op_ * 4.0000 2 180. + 2.0 18 * c=_ s_ * 1.5000 2 180. + 2.0 18 * c=_ sp_ * 6.0000 2 180. + 2.0 18 * c=_ si_ * 0.2110 3 0. + 2.0 18 * c=_ p_ * 1.2500 2 180. + 2.0 18 * c=_1 o_ * 0.9000 2 180. + 2.0 18 * c=_1 op_ * 4.0000 2 180. + 2.0 18 * c=_1 s_ * 1.5000 2 180. + 2.0 18 * c=_1 sp_ * 6.0000 2 180. + 2.0 18 * c=_1 si_ * 0.2110 3 0. + 2.0 18 * c=_1 p_ * 1.2500 2 180. + 2.0 18 * c=_2 o_ * 0.9000 2 180. + 2.0 18 * c=_2 op_ * 4.0000 2 180. + 2.0 18 * c=_2 s_ * 1.5000 2 180. + 2.0 18 * c=_2 sp_ * 6.0000 2 180. + 2.0 18 * c=_2 si_ * 0.2110 3 0. + 2.0 18 * c=_2 p_ * 1.2500 2 180. + 2.0 18 * c=_3 o_ * 0.9000 2 180. + 2.0 18 * c=_3 op_ * 4.0000 2 180. + 2.0 18 * c=_3 s_ * 1.5000 2 180. + 2.0 18 * c=_3 sp_ * 6.0000 2 180. + 2.0 18 * c=_3 si_ * 0.2110 3 0. + 2.0 18 * c=_3 p_ * 1.2500 2 180. + 2.0 18 * c+_ n_ * 3.4000 2 180. + 2.0 18 * ct_ ct_ * 0.0000 0 0. + 2.0 18 * ct_ na_ * 0.0000 0 0. + 2.0 18 * ct_ n_ * 0.0000 0 0. + 2.0 18 * ct_ np_ * 0.0000 0 0. + 2.0 18 * ct_ o_ * 0.0000 0 0. + 2.0 18 * ct_ s_ * 0.0000 0 0. + 2.0 18 * ct_ si_ * 0.0000 0 0. + 2.0 18 * na_ na_ * 0.2500 3 0. + 2.0 18 * na_ n_ * 0.0000 0 0. + 2.0 18 * na_ np_ * 0.0000 0 0. + 2.0 18 * na_ n=_ * 0.0000 0 0. + 2.0 18 * na_ n=_1 * 0.0000 0 0. + 2.0 18 * na_ n=_2 * 0.0000 0 0. + 2.0 18 * na_ n=_3 * 0.0000 0 0. + 2.0 18 * na_ o_ * 0.0975 3 0. + 2.0 18 * na_ s_ * 0.0975 3 0. + 2.0 18 * na_ si_ * 0.0667 3 0. + 2.0 18 * n_ n_ * 0.3750 2 180. + 2.0 18 * n_ np_ * 0.7500 2 180. + 2.0 18 * n_ np_ h_ 0.3750 2 180. + 2.0 18 * n_ n=_ * 0.7500 2 180. + 2.0 18 * n_ n=_1 * 0.7500 2 180. + 2.0 18 * n_ n=_2 * 0.7500 2 180. + 2.0 18 * n_ n=_3 * 0.7500 2 180. + 2.0 18 * n_ o_ * 0.5000 2 180. + 2.0 18 * n_ s_ * 0.5000 2 180. + 2.0 18 * n_ si_ * 0.0000 0 0. + 2.0 18 * np_ n=_ * 1.5000 2 180. + 2.0 18 * np_ n=_1 * 1.5000 2 180. + 2.0 18 * np_ n=_2 * 1.5000 2 180. + 2.0 18 * np_ n=_3 * 1.5000 2 180. + 2.0 18 * np_ np_ * 11.0000 2 180. + 2.0 18 * np_ o_ * 1.0000 2 180. + 2.0 18 * np_ op_ * 11.0000 2 180. + 2.0 18 * np_ s_ * 1.0000 2 180. + 2.0 18 * np_ sp_ * 10.0000 2 180. + 2.0 18 * np_ si_ * 0.2500 2 180. + 2.0 18 h_ np_ n=_ * 0.7500 2 180. + 2.0 18 h_ np_ n=_1 * 0.7500 2 180. + 2.0 18 h_ np_ n=_2 * 0.7500 2 180. + 2.0 18 h_ np_ n=_3 * 0.7500 2 180. + 2.0 18 h_ np_ np_ * 5.5000 2 180. + 2.0 18 h_ np_ o_ * 0.5000 2 180. + 2.0 18 h_ np_ op_ * 5.50000 2 180. + 2.0 18 h_ np_ s_ * 0.5000 2 180. + 2.0 18 h_ np_ sp_ * 5.5000 2 180. + 2.0 18 h_ np_ si_ * 0.1250 2 180. + 2.0 18 * n=_ n=_ * 15.0000 2 180. + 2.0 18 * n=_3 n=_3 * 15.0000 2 180. + 2.0 18 * n=_1 n=_3 * 15.0000 2 180. + 2.0 18 * n=_2 n=_2 * 7.5000 2 180. + 2.0 18 * n=_1 n=_1 * 1.5000 2 180. + 2.0 18 * n=_1 n=_2 * 1.5000 2 180. + 2.0 18 * n=_2 n=_3 * 1.5000 2 180. + 2.0 18 * n=_ o_ * 0.7000 2 180. + 2.0 18 * n=_ s_ * 0.7000 2 180. + 2.0 18 * n=_ si_ * 0.2333 2 180. + 2.0 18 * n=_1 o_ * 0.7000 2 180. + 2.0 18 * n=_1 s_ * 0.7000 2 180. + 2.0 18 * n=_1 si_ * 0.2333 2 180. + 2.0 18 * n=_2 o_ * 0.7000 2 180. + 2.0 18 * n=_2 s_ * 0.7000 2 180. + 2.0 18 * n=_2 si_ * 0.2333 2 180. + 2.0 18 * n=_3 o_ * 0.7000 2 180. + 2.0 18 * n=_3 s_ * 0.7000 2 180. + 2.0 18 * n=_3 si_ * 0.2333 2 180. + 2.0 18 * o_ o_ * 1.0000 3 0. + 2.0 18 * o_ s_ * 1.0000 3 0. + 2.0 18 * o_ si_ * 0.3333 3 0. + 2.0 18 * o_ p_ * 0.3750 3 0. + 2.0 18 * s_ s_ * 5.5000 2 0. + 2.0 18 * s_ si_ * 0.2333 3 0. + 2.0 18 * s_ p_ * 0.3750 3 0. + 2.0 18 * si_ si_ * 0.1667 3 0. + 2.0 18 * si_ p_ * 0.0000 3 0. + + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + 2.0 18 * cp_ * * 0.3700 2 180.0000 + 2.0 18 * c=_ * * 11.1000 2 180.0000 + 2.0 18 * n_ * * 0.0500 2 180.0000 + 2.0 18 * np_ * * 0.3700 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 h 7108.4660 32.87076 + 1.0 1 cg 1790340.7240 528.48190 + 1.0 1 o' 272894.7846 498.87880 + 1.0 1 n 2266872.4000 1230.55700 + 1.0 1 c' 2968753.3590 1325.70810 + 1.0 1 c 1981049.2250 1125.99800 + 1.0 1 hn 0.00000001 0.00000 + 1.0 1 s 365906.4000 250.80000 + 1.3 6 s' 1395550.1000 956.80800 + 1.0 1 o* 629358.0000 625.50000 + 1.0 1 h* 0.00000001 0.00000 + 3.4 33 beoh 0.00000001 0.00000 + 1.0 1 p 6025894.0000 2195.60000 + 2.0 20 ca+ 119025.0000 240.25000 + 1.0 1 si 3149175.0000 710.00000 + 1.0 1 f 201106.0000 235.20000 + 1.0 1 cl 1059166.0000 541.00000 + 1.0 1 br 3572030.0000 1195.00000 + 1.0 1 Na 14000.0000 300.00000 + 1.0 1 Cl 25552052.0000 3307.00450 + 1.0 1 Br 34375640.0000 3517.84460 + 1.3 9 ar 2312930.0 1484.0920 + 1.0 1 nu 0.00000001 0.00000 + 3.2 34 py 305.7467 0.00111 + 3.2 34 vy 5798.1994 0.00000 + 3.2 34 ayt 183.7928 20.42565 + 3.2 35 ti4c 33874.9079 0.00025 + 3.2 35 ca2c 430342.8075 1535.58846 + 3.2 36 nh4+ 3832879.5370 2377.46428 + 3.2 36 cly- 5328228.5280 676.85728 + 3.2 36 so4y 0.2431 44.55457 + 3.2 35 sr2c 1097544.2980 0.00000 + 3.2 24 sy 368.5103 0.00118 + 3.1 23 sz 103.8039 0.00069 + 3.2 24 oy 989199.2750 676.85728 + 3.1 23 oz 388611.3727 0.18928 + 3.2 24 ay 2326.0964 2.04660 + 3.1 23 az 278.3910 1690.14959 + 3.1 23 pz 0.1326 874.40119 + 3.1 23 ga 80.9632 0.00000 + 3.1 23 ge 82.8131 27.40220 + 3.1 23 tioc 6915.3989 3262.49972 + 3.1 23 titd 1231.5903 0.00000 + 3.1 23 li+ 1252.1495 0.03437 + 3.2 24 nac+ 224513.0317 2377.46428 + 3.1 23 na+ 67423.6364 0.00046 + 3.1 23 k+ 12886.4561 0.00009 + 3.1 23 rb+ 4300534.1423 6957.88573 + 3.1 23 cs+ 7280468.2656 1021.07213 + 3.2 24 fe2c 56757.5734 2377.46428 + 3.2 24 mg2c 27194.3713 2377.46428 + 3.3 25 mn4c 15940.6170 6429.8290 + 3.3 25 co2c 29906.3803 1995.4833 + 3.3 25 mn3c 2211.2096 0.0138 + 3.3 25 lic+ 1154.3029 0.0000 + 3.3 25 ni2c 8579.4845 0.0000 + 3.1 23 mg2+ 12275.1109 1383.78426 + 3.1 23 ca2+ 300393.7486 432.82651 + 3.1 23 ba2+ 2641062.0890 14.11481 + 3.1 23 cu2+ 8568.2586 0.00071 + 3.1 26 f- 98927.2590 0.18928 + 3.1 23 cl- 536839.0775 0.02976 + 3.1 23 br- 2.8937 0.02976 + 3.1 23 i- 394.6286 0.02976 + 3.1 23 so4 12.9538 3277.36445 + 3.2 24 hocl 0.0046 0.00000 + 3.2 27 pd2+ 7748.8541 0.00000 + 3.4 30 lioh 205.1053 10.45753 + 3.4 30 naoh 12250.6790 75.16294 + 3.4 30 koh 428660.3697 435.04961 + 3.4 30 foh 397492.5026 920.73615 + 3.4 30 cloh 52832487.3113 13268.78826 + 2.1 27 Al 3784321.4254 11699.84934 + 2.1 27 Au 4603936.5046 13692.05223 + 2.1 27 Pb 24856948.1942 23280.48320 + 2.1 27 Ni 955901.6916 6768.92014 + 2.1 27 Pd 2581174.9390 10078.92459 + 2.1 27 Pt 4576819.9618 16963.30818 + 2.1 27 Ag 3712095.6064 10865.51833 + 2.1 27 Cu 1007210.0670 6166.70278 + 2.1 27 Cr 1222517.4049 7523.46700 + 2.1 27 Fe 1186612.1982 7590.28296 + 2.1 27 Li 5192358.6600 9916.81768 + 2.1 27 Mo 5869689.0344 21298.66304 + 2.1 27 W 7876811.6340 27853.23915 + 2.2 29 al 11422865.0000 2282.96606 + + + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 3.0 22 no o- 0.1684 -0.1684 + 3.0 22 no cp -0.1792 0.1792 + 2.0 18 c' cp -0.1792 0.1792 + 1.0 1 c cr 0.0000 0.0000 + 1.0 1 c ci 0.0000 0.0000 + 1.0 1 c n1 0.1000 -0.1000 + 1.0 1 c s1 -0.1000 0.1000 + 1.0 1 c' o- 0.0700 -0.5700 + 1.0 1 ci h -0.2300 0.2300 + 1.0 1 ci ci 0.0000 0.0000 + 1.0 1 ci ni 0.3200 -0.0700 + 1.0 1 cr n 0.3800 -0.3800 + 1.0 1 cr n1 0.5000 0.0000 + 1.0 1 cr n2 0.0000 0.0000 + 1.0 1 cr n= 0.4000 -0.4000 + 1.0 1 n hn -0.2800 0.2800 + 1.0 1 n lp 0.0000 0.0000 + 1.0 1 n1 hn 0.0000 0.5000 + 1.0 1 n1 lp 0.0000 0.0000 + 1.0 1 n2 hn -0.2800 0.2800 + 1.0 1 n2 lp 0.0000 0.0000 + 1.0 1 n3 hn -0.1400 0.1400 + 1.0 1 n3 lp 0.0000 0.0000 + 1.0 1 n4 hn -0.1100 0.3600 + 1.0 1 n4 lp 0.0000 0.0000 + 1.0 1 np hn -0.2800 0.2800 + 1.0 1 np lp 0.0000 0.0000 + 1.0 1 ni hn -0.3600 0.3600 + 1.0 1 ni lp 0.0000 0.0000 + 1.0 1 o ho -0.2233 0.2233 + 1.0 1 o lp 0.0000 0.0000 + 1.0 1 oh ho -0.3500 0.3500 + 1.0 1 oh lp 0.0000 0.0000 + 1.0 1 o* h* -0.4100 0.4100 + 3.4 33 o* beoh 0.0000 0.0000 + 1.0 1 o* lp 0.0000 0.0000 + 1.0 1 o- p -0.8500 0.3500 + 2.0 18 s- p -0.6824 0.1824 + 1.0 1 sh hs -0.1000 0.1000 + 1.0 1 sh lp 0.0000 0.0000 + 1.0 1 s1 s1 0.0000 0.0000 + 1.0 1 h p 0.1000 -0.1000 + 1.3 4 d d 0.0 0.0 + 1.0 1 p lp 0.0000 0.0000 + 1.0 1 f lp 0.0000 0.0000 + 1.0 1 cl lp 0.0000 0.0000 + 1.0 1 br lp 0.0000 0.0000 + 1.0 1 c c 0.0000 0.0000 + 1.0 1 c c' 0.0000 0.0000 + 1.0 1 c cp 0.0000 0.0000 + 1.0 1 c c5 0.0000 0.0000 + 1.0 1 c cs 0.0000 0.0000 + 1.0 1 c c= 0.1000 -0.1000 + 1.0 1 c c=1 0.1000 -0.1000 + 1.0 1 c c=2 0.1000 -0.1000 + 2.0 18 c c- 0.0865 -0.0865 + 1.2 3 c ct 0.0400 -0.0400 + 1.0 1 c n3 0.2200 -0.2200 + 1.0 1 c n 0.2200 -0.2200 + 1.0 1 c n2 0.0000 0.0000 + 1.0 1 c n= 0.1100 -0.1100 + 1.0 1 c n=1 0.1100 -0.1100 + 1.0 1 c n=2 0.1100 -0.1100 + 1.0 1 c np 0.1100 -0.1100 + 1.0 1 c n4 0.4200 -0.1700 + 1.3 5 c nt 0.1000 -0.1000 + 2.0 18 c nz 0.3640 -0.3640 + 1.0 1 c o 0.1500 -0.1500 + 1.0 1 c oh 0.0300 -0.0300 + 2.0 18 c oz 0.1742 -0.1742 + 2.0 18 c op 0.3957 -0.3957 + 1.0 1 c s -0.0500 0.0500 + 1.0 1 c sh -0.1000 0.1000 + 2.0 18 c sp 0.1180 -0.1180 + 2.0 18 c s' 0.1180 -0.1180 + 2.0 18 c p -0.0785 0.0785 + 1.0 1 c h -0.1000 0.1000 + 1.0 1 c f 0.2750 -0.2750 + 1.0 1 c cl 0.2260 -0.2260 + 1.0 1 c br 0.1920 -0.1920 + 2.0 18 c i 0.1120 -0.1120 + 1.0 1 c si 0.0000 0.0000 + 2.0 18 c' c' 0.0000 0.0000 + 1.5 11 c' c5 0.0 0.0 + 1.5 11 c' cs 0.0 0.0 + 1.0 1 c' c= 0.0000 0.0000 + 1.0 1 c' c=1 0.0000 0.0000 + 1.0 1 c' c=2 0.0000 0.0000 + 2.0 18 c' c- -0.1368 0.1368 + 2.0 18 c' ct -0.0927 0.0927 + 2.0 18 c' n3 -0.0442 0.0442 + 1.0 1 c' n 0.0000 0.0000 + 1.0 1 c' n2 0.0000 0.0000 + 2.0 18 c' n= 0.0362 -0.0362 + 2.0 18 c' n=1 0.0362 -0.0362 + 2.0 18 c' n=2 0.0362 -0.0362 + 2.0 18 c' np 0.0362 -0.0362 + 2.0 18 c' n4 0.1331 0.1169 + 2.0 18 c' nz 0.1641 -0.1641 + 1.0 1 c' o 0.0300 -0.0300 + 1.0 1 c' oh 0.0300 -0.0300 + 2.0 18 c' oz -0.0135 0.0135 + 1.4 10 c' op 0.0300 -0.0300 + 1.0 1 c' o' 0.3800 -0.3800 + 2.0 18 c' s -0.1528 0.1528 + 2.0 18 c' sh -0.2033 0.2033 + 2.0 18 c' sp -0.1079 0.1079 + 1.3 7 c' s' 0.0 0.0 + 2.0 18 c' p -0.3283 0.3283 + 1.0 1 c' h -0.2132 0.2132 + 2.0 18 c' f 0.1116 -0.1116 + 2.0 18 c' cl -0.0594 0.0594 + 2.0 18 c' br -0.1152 0.1152 + 2.0 18 c' i -0.1291 0.1291 + 2.0 18 c' si -0.4405 0.4405 + 1.0 1 cp cp 0.0000 0.0000 + 1.0 1 cp c5 0.0000 0.0000 + 2.0 18 cp cs 0.0000 0.0000 + 2.0 18 cp c= 0.0000 0.0000 + 2.0 18 cp c=1 0.0000 0.0000 + 2.0 18 cp c=2 0.0000 0.0000 + 2.0 18 cp c- 0.0424 -0.0424 + 2.0 18 cp ct 0.0852 -0.0852 + 2.0 18 cp n3 0.1216 -0.1216 + 1.0 1 cp n 0.1100 -0.1100 + 1.1 2 cp n2 0.1050 -0.1050 + 2.0 18 cp n= 0.1993 -0.1993 + 2.0 18 cp n=1 0.1993 -0.1993 + 2.0 18 cp n=2 0.1993 -0.1993 + 1.0 1 cp np 0.1100 -0.1100 + 2.0 18 cp n4 0.2989 -0.0489 + 2.0 18 cp nz 0.3230 -0.3230 + 1.9 16 cp o 0.0282 -0.0282 + 1.0 1 cp oh 0.0300 -0.0300 + 2.0 18 cp oz 0.1367 -0.1367 + 2.0 18 cp op 0.3583 -0.3583 + 2.0 18 cp o' 0.3583 -0.3583 + 2.0 18 cp s 0.0282 -0.0282 + 2.0 18 cp sh -0.0222 0.0222 + 2.0 18 cp sp 0.0732 -0.0732 + 2.0 18 cp s' 0.0732 -0.0732 + 2.0 18 cp p -0.1267 0.1267 + 1.0 1 cp h -0.1000 0.1000 + 1.0 1 cp f 0.1300 -0.1300 + 1.0 1 cp cl 0.1020 -0.1020 + 1.0 1 cp br 0.0800 -0.0800 + 2.0 18 cp i 0.0642 -0.0642 + 2.0 18 cp si -0.2270 0.2270 + 1.0 1 c5 c5 0.0000 0.0000 + 1.3 6 c5 cs 0.0000 0.0000 + 2.0 18 c5 c= 0.0000 0.0000 + 2.0 18 c5 c=1 0.0000 0.0000 + 2.0 18 c5 c=2 0.0000 0.0000 + 2.0 18 c5 c- 0.0424 -0.0424 + 2.0 18 c5 ct 0.0852 -0.0852 + 2.0 18 c5 n3 0.1216 -0.1216 + 1.4 10 c5 n 0.1100 -0.1100 + 2.0 18 c5 n2 0.1993 -0.1993 + 2.0 18 c5 n= 0.1993 -0.1993 + 2.0 18 c5 n=1 0.1993 -0.1993 + 2.0 18 c5 n=2 0.1993 -0.1993 + 1.0 1 c5 np 0.1400 -0.1400 + 2.0 18 c5 n4 0.2989 -0.0489 + 2.0 18 c5 nz 0.3230 -0.3230 + 1.2 3 c5 o 0.1100 -0.1100 + 2.0 18 c5 oh 0.0297 -0.0297 + 2.0 18 c5 oz 0.1367 -0.1367 + 1.3 8 c5 op 0.1100 -0.1100 + 2.0 18 c5 o' 0.3583 -0.3583 + 1.2 3 c5 s -0.1500 0.1500 + 2.0 18 c5 sh -0.0222 0.0222 + 2.0 18 c5 sp 0.0732 -0.0732 + 2.0 18 c5 s' 0.0732 -0.0732 + 2.0 18 c5 p -0.1267 0.1267 + 1.0 1 c5 h -0.1300 0.1300 + 2.0 18 c5 f 0.2589 -0.2589 + 2.0 18 c5 cl 0.1163 -0.1163 + 2.0 18 c5 br 0.0725 -0.0725 + 2.0 18 c5 i 0.0642 -0.0642 + 2.0 18 c5 si -0.2270 0.2270 + 2.0 18 cs cs 0.0000 0.0000 + 2.0 18 cs c= 0.0000 0.0000 + 2.0 18 cs c=1 0.0000 0.0000 + 2.0 18 cs c=2 0.0000 0.0000 + 2.0 18 cs c- 0.0424 -0.0424 + 2.0 18 cs ct 0.0852 -0.0852 + 2.0 18 cs n3 0.1216 -0.1216 + 2.0 18 cs n 0.1993 -0.1993 + 2.0 18 cs n2 0.1993 -0.1993 + 2.0 18 cs n= 0.1993 -0.1993 + 2.0 18 cs n=1 0.1993 -0.1993 + 2.0 18 cs n=2 0.1993 -0.1993 + 2.0 18 cs np 0.1993 -0.1993 + 2.0 18 cs n4 0.2989 -0.0489 + 2.0 18 cs nz 0.3230 -0.3230 + 2.0 18 cs o 0.1367 -0.1367 + 2.0 18 cs oh 0.0297 -0.0297 + 2.0 18 cs oz 0.1367 -0.1367 + 2.0 18 cs op 0.3583 -0.3583 + 2.0 18 cs o' 0.3583 -0.3583 + 2.0 18 cs s 0.0282 -0.0282 + 2.0 18 cs sh -0.0222 0.0222 + 1.3 6 cs sp -0.1500 0.1500 + 2.0 18 cs s' 0.0732 -0.0732 + 2.0 18 cs p -0.1267 0.1267 + 1.3 6 cs h -0.1300 0.1300 + 2.0 18 cs f 0.2589 -0.2589 + 2.0 18 cs cl 0.1163 -0.1163 + 2.0 18 cs br 0.0725 -0.0725 + 2.0 18 cs i 0.0642 -0.0642 + 2.0 18 cs si -0.2270 0.2270 + 1.0 1 c= c= 0.0000 0.0000 + 2.0 18 c= c=1 0.0000 0.0000 + 2.0 18 c= c=2 0.0000 0.0000 + 2.0 18 c= c- 0.0424 -0.0424 + 2.0 18 c= ct 0.0852 -0.0852 + 2.0 18 c= n3 0.1216 -0.1216 + 2.0 18 c= n 0.1993 -0.1993 + 2.0 18 c= n2 0.1993 -0.1993 + 1.0 1 c= n= 0.3000 -0.3000 + 1.0 1 c= n=1 0.3000 -0.3000 + 1.0 1 c= n=2 0.3000 -0.3000 + 2.0 18 c= np 0.1993 -0.1993 + 2.0 18 c= n4 0.2989 -0.0489 + 2.0 18 c= nz 0.3230 -0.3230 + 2.0 18 c= o 0.1367 -0.1367 + 2.0 18 c= oh 0.0297 -0.0297 + 2.0 18 c= oz 0.1367 -0.1367 + 2.0 18 c= op 0.3583 -0.3583 + 2.0 18 c= o' 0.3583 -0.3583 + 2.0 18 c= s 0.0282 -0.0282 + 2.0 18 c= sh -0.0222 0.0222 + 2.0 18 c= sp 0.0732 -0.0732 + 2.0 18 c= s' 0.0732 -0.0732 + 2.0 18 c= p -0.1267 0.1267 + 1.0 1 c= h -0.1000 0.1000 + 2.0 18 c= f 0.2589 -0.2589 + 2.0 18 c= cl 0.1163 -0.1163 + 2.0 18 c= br 0.0725 -0.0725 + 2.0 18 c= i 0.0642 -0.0642 + 2.0 18 c= si -0.2270 0.2270 + 2.0 18 c=1 c=1 0.0000 0.0000 + 2.0 18 c=1 c=2 0.0000 0.0000 + 2.0 18 c=1 c- 0.0424 -0.0424 + 2.0 18 c=1 ct 0.0852 -0.0852 + 2.0 18 c=1 n3 0.1216 -0.1216 + 2.0 18 c=1 n 0.1993 -0.1993 + 2.0 18 c=1 n2 0.1993 -0.1993 + 1.0 1 c=1 n= 0.3000 -0.3000 + 1.0 1 c=1 n=1 0.3000 -0.3000 + 1.0 1 c=1 n=2 0.3000 -0.3000 + 2.0 18 c=1 np 0.1993 -0.1993 + 2.0 18 c=1 n4 0.2989 -0.0489 + 2.0 18 c=1 nz 0.3230 -0.3230 + 2.0 18 c=1 o 0.1367 -0.1367 + 2.0 18 c=1 oh 0.0297 -0.0297 + 2.0 18 c=1 oz 0.1367 -0.1367 + 2.0 18 c=1 op 0.3583 -0.3583 + 2.0 18 c=1 o' 0.3583 -0.3583 + 2.0 18 c=1 s 0.0282 -0.0282 + 2.0 18 c=1 sh -0.0222 0.0222 + 2.0 18 c=1 sp 0.0732 -0.0732 + 2.0 18 c=1 s' 0.0732 -0.0732 + 2.0 18 c=1 p -0.1267 0.1267 + 1.0 1 c=1 h -0.1000 0.1000 + 2.0 18 c=1 f 0.2589 -0.2589 + 2.0 18 c=1 cl 0.1163 -0.1163 + 2.0 18 c=1 br 0.0725 -0.0725 + 2.0 18 c=1 i 0.0642 -0.0642 + 2.0 18 c=1 si -0.2270 0.2270 + 2.0 18 c=2 c=2 0.0000 0.0000 + 2.0 18 c=2 c- 0.0424 -0.0424 + 2.0 18 c=2 ct 0.0852 -0.0852 + 2.0 18 c=2 n3 0.1216 -0.1216 + 2.0 18 c=2 n 0.1993 -0.1993 + 2.0 18 c=2 n2 0.1993 -0.1993 + 1.0 1 c=2 n= 0.3000 -0.3000 + 1.0 1 c=2 n=1 0.3000 -0.3000 + 1.0 1 c=2 n=2 0.3000 -0.3000 + 2.0 18 c=2 np 0.1993 -0.1993 + 2.0 18 c=2 n4 0.2989 -0.0489 + 2.0 18 c=2 nz 0.3230 -0.3230 + 2.0 18 c=2 o 0.1367 -0.1367 + 2.0 18 c=2 oh 0.0297 -0.0297 + 2.0 18 c=2 oz 0.1367 -0.1367 + 2.0 18 c=2 op 0.3583 -0.3583 + 2.0 18 c=2 o' 0.3583 -0.3583 + 2.0 18 c=2 s 0.0282 -0.0282 + 2.0 18 c=2 sh -0.0222 0.0222 + 2.0 18 c=2 sp 0.0732 -0.0732 + 2.0 18 c=2 s' 0.0732 -0.0732 + 2.0 18 c=2 p -0.1267 0.1267 + 1.0 1 c=2 h -0.1000 0.1000 + 2.0 18 c=2 f 0.2589 -0.2589 + 2.0 18 c=2 cl 0.1163 -0.1163 + 2.0 18 c=2 br 0.0725 -0.0725 + 2.0 18 c=2 i 0.0642 -0.0642 + 2.0 18 c=2 si -0.2270 0.2270 + 2.0 18 c- c- 0.0000 0.0000 + 2.0 18 c- ct 0.0432 -0.0432 + 2.0 18 c- n3 0.0824 -0.0824 + 2.0 18 c- n 0.1607 -0.1607 + 2.0 18 c- n2 0.1607 -0.1607 + 2.0 18 c- n= 0.1607 -0.1607 + 2.0 18 c- n=1 0.1607 -0.1607 + 2.0 18 c- n=2 0.1607 -0.1607 + 2.0 18 c- np 0.1607 -0.1607 + 2.0 18 c- n4 0.2597 -0.0097 + 2.0 18 c- nz 0.2854 -0.2854 + 2.0 18 c- o 0.1012 -0.1012 + 2.0 18 c- oh -0.0058 0.0058 + 2.0 18 c- oz 0.1012 -0.1012 + 2.0 18 c- op 0.3241 -0.3241 + 2.0 18 c- o' 0.3241 -0.3241 + 2.0 18 c- s -0.0146 0.0146 + 2.0 18 c- sh -0.0650 0.0650 + 2.0 18 c- sp 0.0304 -0.0304 + 2.0 18 c- s' 0.0304 -0.0304 + 2.0 18 c- s- -0.1223 -0.3777 + 2.0 18 c- p -0.1744 0.1744 + 2.0 18 c- h -0.1549 0.1549 + 2.0 18 c- f 0.2241 -0.2241 + 2.0 18 c- cl 0.0747 -0.0747 + 2.0 18 c- br 0.0281 -0.0281 + 2.0 18 c- i 0.0185 -0.0185 + 2.0 18 c- si -0.2775 0.2775 + 2.0 18 ct ct 0.0000 0.0000 + 2.0 18 ct n3 0.0419 -0.0419 + 2.0 18 ct n 0.1204 -0.1204 + 2.0 18 ct n2 0.1204 -0.1204 + 2.0 18 ct n= 0.1204 -0.1204 + 2.0 18 ct n=1 0.1204 -0.1204 + 2.0 18 ct n=2 0.1204 -0.1204 + 2.0 18 ct np 0.1204 -0.1204 + 2.0 18 ct n4 0.2181 0.0319 + 2.0 18 ct nz 0.2454 -0.2454 + 2.0 18 ct o 0.0644 -0.0644 + 2.0 18 ct oh -0.0420 0.0420 + 2.0 18 ct oz 0.0644 -0.0644 + 2.0 18 ct op 0.2874 -0.2874 + 2.0 18 ct o' 0.2874 -0.2874 + 2.0 18 ct s -0.0581 0.0581 + 2.0 18 ct sh -0.1082 0.1082 + 2.0 18 ct sp -0.0135 0.0135 + 2.0 18 ct s' -0.0135 0.0135 + 2.0 18 ct p -0.2216 0.2216 + 1.2 3 ct h -0.2000 0.2000 + 2.0 18 ct f 0.1873 -0.1873 + 2.0 18 ct cl 0.0319 -0.0319 + 2.0 18 ct br -0.0173 0.0173 + 2.0 18 ct i -0.0281 0.0281 + 2.0 18 ct si -0.3266 0.3266 + 2.0 18 n3 n3 0.0000 0.0000 + 2.0 18 n3 n 0.0742 -0.0742 + 2.0 18 n3 n2 0.0742 -0.0742 + 2.0 18 n3 n= 0.0742 -0.0742 + 2.0 18 n3 n=1 0.0742 -0.0742 + 2.0 18 n3 n=2 0.0742 -0.0742 + 2.0 18 n3 np 0.0742 -0.0742 + 2.0 18 n3 n4 0.1650 0.0850 + 2.0 18 n3 nz 0.1927 -0.1927 + 2.0 18 n3 o 0.0249 -0.0249 + 2.0 18 n3 oh -0.0754 0.0754 + 2.0 18 n3 oz 0.0249 -0.0249 + 2.0 18 n3 op 0.2369 -0.2369 + 2.0 18 n3 o' 0.2369 -0.2369 + 2.0 18 n3 s -0.0967 0.0967 + 2.0 18 n3 sh -0.1434 0.1434 + 2.0 18 n3 sp -0.0551 0.0551 + 2.0 18 n3 s' -0.0551 0.0551 + 2.0 18 n3 p -0.2518 0.2518 + 2.0 18 n3 h -0.2386 0.2386 + 2.0 18 n3 f 0.1415 -0.1415 + 2.0 18 n3 cl -0.0117 0.0117 + 2.0 18 n3 br -0.0601 0.0601 + 2.0 18 n3 i -0.0714 0.0714 + 2.0 18 n3 si -0.3501 0.3501 + 2.0 18 n n 0.0000 0.0000 + 2.0 18 n n2 0.0000 0.0000 + 2.0 18 n n= 0.0000 0.0000 + 2.0 18 n n=1 0.0000 0.0000 + 2.0 18 n n=2 0.0000 0.0000 + 2.0 18 n np 0.0000 0.0000 + 2.0 18 n n4 0.0883 0.1617 + 2.0 18 n nz 0.1186 -0.1186 + 2.0 18 n o -0.0432 0.0432 + 2.0 18 n oh -0.1421 0.1421 + 2.0 18 n oz -0.0432 0.0432 + 2.0 18 n op 0.1684 -0.1684 + 2.0 18 n o' 0.1684 -0.1684 + 2.0 18 n s -0.1755 0.1755 + 2.0 18 n sh -0.2214 0.2214 + 2.0 18 n sp -0.1346 0.1346 + 2.0 18 n s' -0.1346 0.1346 + 2.0 18 n p -0.3359 0.3359 + 2.0 18 n h -0.3278 0.3278 + 2.0 18 n f 0.0731 -0.0731 + 2.0 18 n cl -0.0897 0.0897 + 2.0 18 n br -0.1422 0.1422 + 2.0 18 n i -0.1554 0.1554 + 2.0 18 n si -0.4367 0.4367 + 2.0 18 n2 n2 0.0000 0.0000 + 2.0 18 n2 n= 0.0000 0.0000 + 2.0 18 n2 n=1 0.0000 0.0000 + 2.0 18 n2 n=2 0.0000 0.0000 + 2.0 18 n2 np 0.0000 0.0000 + 2.0 18 n2 n4 0.0883 0.1617 + 2.0 18 n2 nz 0.1186 -0.1186 + 2.0 18 n2 o -0.0432 0.0432 + 2.0 18 n2 oh -0.1421 0.1421 + 2.0 18 n2 oz -0.0432 0.0432 + 2.0 18 n2 op 0.1684 -0.1684 + 2.0 18 n2 o' 0.1684 -0.1684 + 2.0 18 n2 s -0.1755 0.1755 + 2.0 18 n2 sh -0.2214 0.2214 + 2.0 18 n2 sp -0.1346 0.1346 + 2.0 18 n2 s' -0.1346 0.1346 + 2.0 18 n2 p -0.3359 0.3359 + 2.0 18 n2 h -0.3278 0.3278 + 2.0 18 n2 f 0.0731 -0.0731 + 2.0 18 n2 cl -0.0897 0.0897 + 2.0 18 n2 br -0.1422 0.1422 + 2.0 18 n2 i -0.1554 0.1554 + 2.0 18 n2 si -0.4367 0.4367 + 2.0 18 n= n= 0.0000 0.0000 + 2.0 18 n= n=1 0.0000 0.0000 + 2.0 18 n= n=2 0.0000 0.0000 + 2.0 18 n= np 0.0000 0.0000 + 2.0 18 n= n4 0.0883 0.1617 + 2.0 18 n= nz 0.1186 -0.1186 + 2.0 18 n= o -0.0432 0.0432 + 2.0 18 n= oh -0.1421 0.1421 + 2.0 18 n= oz -0.0432 0.0432 + 2.0 18 n= op 0.1684 -0.1684 + 2.0 18 n= o' 0.1684 -0.1684 + 2.0 18 n= o- 0.1684 -0.1684 + 2.0 18 n= s -0.1755 0.1755 + 2.0 18 n= sh -0.2214 0.2214 + 2.0 18 n= sp -0.1346 0.1346 + 2.0 18 n= s' -0.1346 0.1346 + 2.0 18 n= p -0.3359 0.3359 + 2.0 18 n= h -0.3278 0.3278 + 2.0 18 n= f 0.0731 -0.0731 + 2.0 18 n= cl -0.0897 0.0897 + 2.0 18 n= br -0.1422 0.1422 + 2.0 18 n= i -0.1554 0.1554 + 2.0 18 n= si -0.4367 0.4367 + 2.0 18 n=1 n=1 0.0000 0.0000 + 2.0 18 n=1 n=2 0.0000 0.0000 + 2.0 18 n=1 np 0.0000 0.0000 + 2.0 18 n=1 n4 0.0883 0.1617 + 2.0 18 n=1 nz 0.1186 -0.1186 + 2.0 18 n=1 o -0.0432 0.0432 + 2.0 18 n=1 oh -0.1421 0.1421 + 2.0 18 n=1 oz -0.0432 0.0432 + 2.0 18 n=1 op 0.1684 -0.1684 + 2.0 18 n=1 o' 0.1684 -0.1684 + 2.0 18 n=1 s -0.1755 0.1755 + 2.0 18 n=1 sh -0.2214 0.2214 + 2.0 18 n=1 sp -0.1346 0.1346 + 2.0 18 n=1 s' -0.1346 0.1346 + 2.0 18 n=1 p -0.3359 0.3359 + 2.0 18 n=1 h -0.3278 0.3278 + 2.0 18 n=1 f 0.0731 -0.0731 + 2.0 18 n=1 cl -0.0897 0.0897 + 2.0 18 n=1 br -0.1422 0.1422 + 2.0 18 n=1 i -0.1554 0.1554 + 2.0 18 n=1 si -0.4367 0.4367 + 2.0 18 n=2 n=2 0.0000 0.0000 + 2.0 18 n=2 np 0.0000 0.0000 + 2.0 18 n=2 n4 0.0883 0.1617 + 2.0 18 n=2 nz 0.1186 -0.1186 + 2.0 18 n=2 o -0.0432 0.0432 + 2.0 18 n=2 oh -0.1421 0.1421 + 2.0 18 n=2 oz -0.0432 0.0432 + 2.0 18 n=2 op 0.1684 -0.1684 + 2.0 18 n=2 o' 0.1684 -0.1684 + 2.0 18 n=2 s -0.1755 0.1755 + 2.0 18 n=2 sh -0.2214 0.2214 + 2.0 18 n=2 sp -0.1346 0.1346 + 2.0 18 n=2 s' -0.1346 0.1346 + 2.0 18 n=2 p -0.3359 0.3359 + 2.0 18 n=2 h -0.3278 0.3278 + 2.0 18 n=2 f 0.0731 -0.0731 + 2.0 18 n=2 cl -0.0897 0.0897 + 2.0 18 n=2 br -0.1422 0.1422 + 2.0 18 n=2 i -0.1554 0.1554 + 2.0 18 n=2 si -0.4367 0.4367 + 2.0 18 np np 0.0000 0.0000 + 2.0 18 np n4 0.0883 0.1617 + 2.0 18 np nz 0.1186 -0.1186 + 2.0 18 np o -0.0432 0.0432 + 2.0 18 np oh -0.1421 0.1421 + 2.0 18 np oz -0.0432 0.0432 + 2.0 18 np op 0.1684 -0.1684 + 2.0 18 np o' 0.1684 -0.1684 + 2.0 18 np o- 0.1684 -0.1684 + 2.0 18 np s -0.1755 0.1755 + 2.0 18 np sh -0.2214 0.2214 + 2.0 18 np sp -0.1346 0.1346 + 2.0 18 np s' -0.1346 0.1346 + 2.0 18 np p -0.3359 0.3359 + 2.0 18 np h -0.3278 0.3278 + 2.0 18 np f 0.0731 -0.0731 + 2.0 18 np cl -0.0897 0.0897 + 2.0 18 np br -0.1422 0.1422 + 2.0 18 np i -0.1554 0.1554 + 2.0 18 np si -0.4367 0.4367 + 2.0 18 n4 n4 0.2500 0.2500 + 2.0 18 n4 nz 0.2842 -0.0342 + 2.0 18 n4 o 0.1245 0.1255 + 2.0 18 n4 oh 0.0242 0.2258 + 2.0 18 n4 oz 0.1245 0.1255 + 2.0 18 n4 op 0.3418 -0.0918 + 2.0 18 n4 o' 0.3418 -0.0918 + 2.0 18 n4 s -0.0257 0.2757 + 2.0 18 n4 sh -0.0723 0.3223 + 2.0 18 n4 sp 0.0159 0.2341 + 2.0 18 n4 s' 0.0159 0.2341 + 2.0 18 n4 p -0.1994 0.4494 + 2.0 18 n4 h -0.1978 0.4478 + 2.0 18 n4 f 0.2438 0.0062 + 2.0 18 n4 cl 0.0642 0.1858 + 2.0 18 n4 br 0.0048 0.2452 + 2.0 18 n4 i -0.0114 0.2614 + 2.0 18 n4 si -0.3083 0.5583 + 1.3 4 nz nz 0.0 0.0 + 2.0 18 nz o -0.1523 0.1523 + 2.0 18 nz oh -0.2490 0.2490 + 2.0 18 nz oz -0.1523 0.1523 + 2.0 18 nz op 0.0585 -0.0585 + 2.0 18 nz o' 0.0585 -0.0585 + 2.0 18 nz s -0.3010 0.3010 + 2.0 18 nz sh -0.3457 0.3457 + 2.0 18 nz sp -0.2612 0.2612 + 2.0 18 nz s' -0.2612 0.2612 + 2.0 18 nz p -0.4691 0.4691 + 2.0 18 nz h -0.4688 0.4688 + 2.0 18 nz f -0.0367 0.0367 + 2.0 18 nz cl -0.2141 0.2141 + 2.0 18 nz br -0.2727 0.2727 + 2.0 18 nz i -0.2889 0.2889 + 2.0 18 nz si -0.5738 0.5738 + 1.3 4 o o 0.0 0.0 + 2.0 18 o oh -0.0921 0.0921 + 2.0 18 o oz 0.0000 0.0000 + 2.0 18 o op 0.1962 -0.1962 + 2.0 18 o s -0.1143 0.1143 + 2.0 18 o sh -0.1565 0.1565 + 2.0 18 o sp -0.0766 0.0766 + 2.0 18 o s' -0.0766 0.0766 + 1.0 1 o p -0.3500 0.3500 + 2.0 18 o h -0.2432 0.2432 + 2.0 18 o f 0.1077 -0.1077 + 2.0 18 o cl -0.0367 0.0367 + 2.0 18 o br -0.0818 0.0818 + 2.0 18 o i -0.0924 0.0924 + 1.0 1 o si -0.1500 0.1500 + 2.0 18 oh oh 0.0000 0.0000 + 2.0 18 oh oz 0.0921 -0.0921 + 2.0 18 oh op 0.2853 -0.2853 + 2.0 18 oh s -0.0063 0.0063 + 2.0 18 oh sh -0.0485 0.0485 + 2.0 18 oh sp 0.0313 -0.0313 + 2.0 18 oh s' 0.0313 -0.0313 + 1.0 1 oh p -0.1500 0.1500 + 2.0 18 oh h -0.1190 0.1190 + 2.0 18 oh f 0.1983 -0.1983 + 2.0 18 oh cl 0.0686 -0.0686 + 2.0 18 oh br 0.0295 -0.0295 + 2.0 18 oh i 0.0216 -0.0216 + 2.0 18 oh si -0.2188 0.2188 + 2.0 18 oz oz 0.0000 0.0000 + 2.0 18 oz op 0.1962 -0.1962 + 2.0 18 oz s -0.1143 0.1143 + 2.0 18 oz sh -0.1565 0.1565 + 2.0 18 oz sp -0.0766 0.0766 + 2.0 18 oz s' -0.0766 0.0766 + 2.0 18 oz p -0.2548 0.2548 + 2.0 18 oz h -0.2432 0.2432 + 2.0 18 oz f 0.1077 -0.1077 + 2.0 18 oz cl -0.0367 0.0367 + 2.0 18 oz br -0.0818 0.0818 + 2.0 18 oz i -0.0924 0.0924 + 2.0 18 oz si -0.3425 0.3425 + 2.0 18 op op 0.0000 0.0000 + 2.0 18 op s -0.3386 0.3386 + 2.0 18 op sh -0.3791 0.3791 + 2.0 18 op sp -0.3024 0.3024 + 2.0 18 op s' -0.3024 0.3024 + 2.0 18 op p -0.4933 0.4933 + 2.0 18 op h -0.4943 0.4943 + 2.0 18 op f -0.0888 0.0888 + 2.0 18 op cl -0.2585 0.2585 + 2.0 18 op br -0.3140 0.3140 + 2.0 18 op i -0.3297 0.3297 + 2.0 18 op si -0.5883 0.5883 + 2.0 18 o' o' 0.0000 0.0000 + 2.0 18 o' s -0.3386 0.3386 + 2.0 18 o' sh -0.3791 0.3791 + 2.0 18 o' sp -0.3024 0.3024 + 2.0 18 o' s' -0.3024 0.3024 + 1.0 1 o' p -0.8500 0.3500 + 2.0 18 o' h -0.4943 0.4943 + 2.0 18 o' f -0.0888 0.0888 + 2.0 18 o' cl -0.2585 0.2585 + 2.0 18 o' br -0.3140 0.3140 + 2.0 18 o' i -0.3297 0.3297 + 2.0 18 o' si -0.5883 0.5883 + 1.0 1 s s 0.0000 0.0000 + 2.0 18 s sh -0.0509 0.0509 + 2.0 18 s sp 0.0455 -0.0455 + 2.0 18 s s' 0.0455 -0.0455 + 2.0 18 s p -0.1600 0.1600 + 2.0 18 s h -0.1392 0.1392 + 2.0 18 s f 0.2380 -0.2380 + 2.0 18 s cl 0.0898 -0.0898 + 2.0 18 s br 0.0437 -0.0437 + 2.0 18 s i 0.0345 -0.0345 + 2.0 18 s si -0.2634 0.2634 + 2.0 18 sh sh 0.0000 0.0000 + 2.0 18 sh sp 0.0964 -0.0964 + 2.0 18 sh s' 0.0964 -0.0964 + 2.0 18 sh p -0.1032 0.1032 + 2.0 18 sh h -0.0787 0.0787 + 2.0 18 sh f 0.2794 -0.2794 + 2.0 18 sh cl 0.1392 -0.1392 + 2.0 18 sh br 0.0966 -0.0966 + 2.0 18 sh i 0.0889 -0.0889 + 2.0 18 sh si -0.2032 0.2032 + 2.0 18 sp sp 0.0000 0.0000 + 2.0 18 sp s' 0.0000 0.0000 + 2.0 18 sp p -0.2106 0.2106 + 2.0 18 sp h -0.1932 0.1932 + 2.0 18 sp f 0.2011 -0.2011 + 2.0 18 sp cl 0.0457 -0.0457 + 2.0 18 sp br -0.0034 0.0034 + 2.0 18 sp i -0.0140 0.0140 + 2.0 18 sp si -0.3172 0.3172 + 2.0 18 s' s' 0.0000 0.0000 + 2.0 18 s' p -0.2106 0.2106 + 2.0 18 s' h -0.1932 0.1932 + 2.0 18 s' f 0.2011 -0.2011 + 2.0 18 s' cl 0.0457 -0.0457 + 2.0 18 s' br -0.0034 0.0034 + 2.0 18 s' i -0.0140 0.0140 + 2.0 18 s' si -0.3172 0.3172 + 2.0 18 p p 0.0000 0.0000 + 2.0 18 p h 0.0356 -0.0356 + 2.0 18 p f 0.3869 -0.3869 + 2.0 18 p cl 0.2544 -0.2544 + 2.0 18 p br 0.2156 -0.2156 + 2.0 18 p i 0.2110 -0.2110 + 2.0 18 p si -0.1069 0.1069 + 1.3 4 h h 0.0 0.0 + 2.0 18 h f 0.3823 -0.3823 + 2.0 18 h cl 0.2404 -0.2404 + 2.0 18 h br 0.1978 -0.1978 + 2.0 18 h i 0.1923 -0.1923 + 1.0 1 h si 0.0200 -0.0200 + 1.3 4 f f 0.0 0.0 + 2.0 18 f cl -0.1589 0.1589 + 2.0 18 f br -0.2099 0.2099 + 2.0 18 f i -0.2234 0.2234 + 2.0 18 f si -0.4789 0.4789 + 1.3 4 cl cl 0.0 0.0 + 2.0 18 cl br -0.0507 0.0507 + 2.0 18 cl i -0.0623 0.0623 + 2.0 18 cl si -0.3598 0.3598 + 1.3 4 br br 0.0 0.0 + 2.0 18 br i -0.0110 0.0110 + 2.0 18 br si -0.3272 0.3272 + 1.3 4 i i 0.0 0.0 + 2.0 18 i si -0.3263 0.3263 + 2.0 18 si si 0.0000 0.0000 + 3.2 34 oy py -1.0000 1.0000 + 3.2 34 oy vy -1.0000 1.0000 + 3.2 35 oy ti4c -1.0000 1.0000 + 3.2 35 oy ca2c -1.0000 1.0000 + 3.2 36 oy cly- -1.0000 1.0000 + 3.2 36 oy so4y -1.0000 1.0000 + 3.2 36 oy nh4+ -1.0000 1.0000 + 3.2 35 oy sr2c -1.0000 1.0000 + 3.2 34 oy ayt -1.0000 1.0000 + 3.2 24 oy sy -1.0000 1.0000 + 3.1 23 oz sz -0.6000 0.6000 + 3.2 24 oy ay -1.0000 1.0000 + 3.1 23 oz az -0.6000 0.6000 + 3.1 23 oz pz -0.6000 0.6000 + 3.1 23 oz ga -0.6000 0.6000 + 3.1 23 oz ge -0.6000 0.6000 + 3.1 23 oz tioc -0.6000 0.6000 + 3.1 23 oz titd -0.6000 0.6000 + 3.1 23 oz li+ -0.6000 0.6000 + 3.2 24 oy nac+ -1.0000 1.0000 + 3.1 23 oz na+ -0.6000 0.6000 + 3.1 23 oz k+ -0.6000 0.6000 + 3.1 23 oz rb+ -0.6000 0.6000 + 3.1 23 oz cs+ -0.6000 0.6000 + 3.2 24 oy mg2c -1.0000 1.0000 + 3.3 25 oy mn4c -1.0000 1.0000 + 3.3 25 oy mn3c -1.0000 1.0000 + 3.3 25 oy co2c -1.0000 1.0000 + 3.3 25 oy ni2c -1.0000 1.0000 + 3.3 25 oy lic+ -1.0000 1.0000 + 3.1 23 oz mg2+ -0.6000 0.6000 + 3.1 23 oz ca2+ -0.6000 0.6000 + 3.1 23 oz ba2+ -0.6000 0.6000 + 3.1 23 oz cu2+ -0.6000 0.6000 + 3.2 24 oy fe2c -1.0000 1.0000 + 3.1 26 oz f- -0.6000 0.6000 + 3.1 23 oz cl- -0.6000 0.6000 + 3.1 23 oz br- -0.6000 0.6000 + 3.1 23 oz i- -0.6000 0.6000 + 3.1 23 oz so4 -0.6000 0.6000 + 3.2 24 oy hocl -1.0000 1.0000 + 3.2 27 oy pd2+ -1.0000 1.0000 + +#reference 1 +CVFF forcefield file in new format, converted from original format +file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6 +September 1990 +@Author Biosym Technologies, Inc. +@Date 13-December-90 + +#reference 2 +Lone pair lp had incorrect mass of 0.001097. +Bond increment for n2 cp had the wrong sign. +@Author Jon Hurley +@Date 13-December-90 + +#reference 3 +Adding bond increments for ct, nt bonded to reasonable atoms. +Adding bond increments for c5-o in furan +Adding bond increments for c5-s in thiofuran +In all cases using MOPAC charges as a guide, coupled with preexisting +bond increments in CVFF which leave little flexibility. +@Author Paul Saxe +@Date 13-December-90 + +#reference 4 +Parameters derived from diatomic bond length and stretching data from +Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van +Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and +Physics, 54th Edition, 1973-1974. +@Author Paul Saxe +@Date 28-February-91 + +#reference 5 +Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym. +The angle parameter force constants are only approximate. Note that +CVFF has zero torsion parameters defined for these interactions, since +they are linear. The zero forces the torsion to be skipped, which is +needed since linear torsions are not well defined. +@Author Paul Saxe +@Date 28-February-91 + +#reference 6 +Parameters for thiophene type sulfur derived by Kit Lau, Biosym. +These parameters replace those in reference 3, which used c5 and s as +the atoms types. +@Author Kit Lau +@Date 28-February-91 + +#reference 7 +Parameters for thioketone type sulfur derived by Kit Lau, Biosym, +partly derived from parameters given in S. Dasgupta and W. A. Goddard +III, J. Chem. Phys. 90, 7207 (1989). +@Author Kit Lau +@Date 28-February-91 + +#reference 8 +Changing parameters so that O in aromatic rings, e.g. furan, is "op" +rather than "o". The parameters are not yet complete in this version +and must be worked on in the future. +@Author Paul Saxe +@Date 28-February-91 + +#reference 9 +Argon nonbond parameters from +D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant +temperature and constant pressure ensembles in molecular dynamics +simulations of atomic liquids", Molecular Physics, 51, 1243 (1984). +@Author Paul Saxe +@Date 28-February-91 + +#reference 10 +Adding two bond increments: c5-n in analogy to cp-n, and c'-op the +same as c'-o so that the charges can be assigned as the were in the +past before some "o"'s became "op"'s. These increments are approximate. +@Author Paul Saxe +@Date 12-March-91 + +#reference 11 +Adding zero increments for c' - c5 or cs bonds. +@Author Paul Saxe +@Date 19-March-91 + +#reference 12 +Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to +zero because it is linear. +@Author Paul Saxe +@Date 17-July-91 + +#reference 13 +Changing the form of the out-of-plane automatic parameters to reflect +the documentation. +@Author Jon Hurley +@Date 15-Oct-91 + +#reference 14 +Adding in three new atom types: pz, oz and sz for catalysis to server +as stubs for user modification. Currently there are simply parameters +for silicate, copied directly from previous si and o parameters. +@Author Paul Saxe +@Date 07-Nov-91 + +#reference 15 +Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier +around bond cp-o in anisole matches the experimental value ~3.0kcal/mole +and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0 +@Author Shenghua Shi +@Date 28-Feb-92 + +#reference 16 +Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91) +@Author Shenghua Shi +@Date 3-March-92 + +#reference 17 +Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, +to fit the ab initio results (from polymer). +@Author Shenghua Shi +@Date 16-March-92 + +#reference 18 +Automatic parameter assignment included +@Author Shenghua Shi +@Date 18-August-92 + +#reference 19 +For conjugated systems +@Author Shenghua Shi +@Date 18-August-92 + +#reference 20 +Atom type for Calcium ion - Ca++ has been changed to ca+ +@Author Shenghua Shi +@Date 31-August-92 + +#reference 21 +Atom type c" has been changed to c* +@Author Shenghua Shi +@Date 19-October-92 + +#reference 22 +Atom type no for nitros has been added +@Author Tom Thacher +@Date 19-October-93 + +#reference 23 +The following atom types have been added +sz,oz,az,pz,ga,ge,tioc,titd,li+,na+,k+,rb+,cs+, +mg2+,ca2+,ba2+,cu2+,cl-,br-,i-,and so4 +@Author Behnam Vessal +@Date 26-August-94 + +#reference 24 +The following atom types have been added +sy,oy,ay,nac+,mg2c,fe2c, and hocl +@Author Behnam Vessal +@Date 14-November-94 + +#reference 25 +The following atom types have been added +mn4c,mn3c,co2c,ni2c, and lic+ +@Author Behnam Vessal +@Date 14-November-94 + +#reference 26 +The following atom types have been added +f- +@Author Behnam Vessal +@Date 3-March-95 + +#reference 27 +The following atom types have been added +pd2+ +@Author Behnam Vessal +@Date 7-March-95 + +#reference 33 +The following atom types have been added +beoh +@Author Behnam Vessal +@Date 24-March-95 + +#reference 34 +The following atom types have been added +py,vy,ayt +@Author Behnam Vessal +@Date 9-May-95 + +#reference 35 +The following atom types have been added +ti4c,ca2c,sr2c +@Author Behnam Vessal +@Date 12-May-95 + +#reference 36 +The following atom types have been added +so4y,nh4+,cly- +@Author Behnam Vessal +@Date 18-May-95 + +#end diff --git a/tools/msi2lmp/frc_files/oplsaa.frc b/tools/msi2lmp/frc_files/oplsaa.frc new file mode 100644 index 0000000000..fff69c819c --- /dev/null +++ b/tools/msi2lmp/frc_files/oplsaa.frc @@ -0,0 +1,237 @@ +!BIOSYM forcefield 1 + +! This is a modified version of msi2lmp for use specifically wtih the +! OPLS force field. No out-of-plane or cross-terms are included. +! Atom types from SPC water and CLAYFF are also included. + + +#atom_types cvff + +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 HC 1.007970 H 1 H, RH, alkanes + 1.0 1 HO 1.007970 H 1 H(O), ROH + 1.0 1 HS 1.007970 H 1 H(S), RSH + 1.0 1 HM 1.007970 H 1 H(C), CH3OH + 1.0 1 CT 12.011150 C 4 Aliphatic C + 1.0 1 OH 15.999400 O 2 O, ROH + 1.0 1 SH 32.064000 S 2 S, RSH + 1.0 1 S 32.064000 S 2 S, RSR + 1.0 1 CG 12.011150 C 1 Graphite C + 1.0 1 CL 35.453000 Cl 1 Cl, RCl + X.X X CC 12.011150 C 3 Carbonate ion C, AMBER + X.X X OC 15.035060 O 1 Carbonate ion O, AMBER + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + + + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.3 23 CT CT 1.529 268.0 + 2.3 23 CT HC 1.09 340.0 + 2.3 23 CT OH 1.410 320.0 + 2.3 23 CT SH 1.810 222.0 + 1.0 1 HO OH 0.96 553.0 + 1.0 1 HS SH 1.336 274.0 + 1.0 1 CT S 1.810 222.0 + 1.0 1 CT CL 1.781 245.0 + X.X X CC OC 1.21 648.0 + + + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.3 23 CT CT CT 112.7 58.35 + 2.3 23 CT CT HC 110.7 37.50 + 2.3 23 CT CT OH 109.5 50.00 + 2.3 23 HC CT HC 107.8 33.00 + 2.3 23 CT OH HO 108.5 55.00 + 2.3 23 HC CT OH 109.5 35.00 + 1.0 1 CT CT SH 108.6 50.00 + 1.0 1 CT SH HS 96.0 44.00 + 1.0 1 HC CT SH 109.5 35.00 + 1.0 1 CT CT S 114.7 50.00 + 1.0 1 CT S CT 98.9 62.00 + 1.0 1 HC CT S 109.5 35.00 + 1.0 1 CT CT CL 109.8 69.0 + 1.0 1 HC CT CL 107.6 51.0 + X.X X OC CC OC 127.0 79.1 + + +#bond-bond cvff + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c o c' 0.0000 + +#bond-angle cvff + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c o c' 57.0000 57.0000 + +#torsion_1 opls + +> E = 0.5*K1*[1 + cos(Phi)] + 0.5*K2*[1 + cos(2*Phi)] + 0.5*K3*[1 + cos(3*Phi)] + 0.5*K4*[1 + cos(4*Phi)] + +!Ver Ref I J K L K1 K2 K3 K4 +!---- --- ---- ---- ---- ---- ------- ------ ------ ----- + X.X XX HC CT CT HC 0.0 0.0 0.318 0.0 + X.X XX HC CT CT CT 0.0 0.0 0.366 0.0 + X.X XX CT CT CT CT 1.740 -0.157 0.279 0.0 + X.X XX HC CT OH HO 0.0 0.0 0.450 0.0 + X.X XX CT CT OH HO -0.356 -0.174 0.492 0.0 + X.X XX HC CT CT OH 0.0 0.0 0.468 0.0 + X.X XX CT CT CT OH 1.711 -0.500 0.663 0.0 + X.X XX HC CT SH HS 0.0 0.0 0.451 0.0 + X.X XX CT CT SH HS -0.759 -0.282 0.603 0.0 + X.X XX HC CT CT SH 0.0 0.0 0.452 0.0 + X.X XX CT CT CT SH 1.876 0.0 0.0 0.0 + X.X XX HC CT CT S 0.0 0.0 0.452 0.0 + X.X XX CT CT S CT 0.925 -0.576 0.677 0.0 + X.X XX HC CT S CT 0.0 0.0 0.647 0.0 + X.X XX S CT CT CL 0.0 0.0 0.452 0.0 + X.X XX CL CT CT CL 0.250 -0.250 0.0 0.0 + X.X XX HC CT CT CL 0.0 0.0 0.400 0.0 + + +#angle-angle-torsion_1 cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 * c c * -10.5000 + +#out_of_plane cvff + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.3 0 hn n c c' 10.0 2 180.0 + X.X X OC CC OC OC 1.1 2 180.0 + + +#out_of_plane-out_of_plane cvff + +> E = Koo * Chi * Chi' + +!Ver Ref I J K L Koo +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c' n o' 0.0100 + +#angle-angle cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c c c -7.9000 + + + +#morse_bond cvff_auto + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 + +#quadratic_bond cvff_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 18 c3m_ c3m_ 1.5100 322.7158 + + +#quadratic_angle cvff_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000 + + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 HC 7152.557 29.297 + 1.0 1 HO 0.0 0.0 + 1.0 1 HS 0.0 0.0 + 1.8 14 HM 7152.557 29.297 + 1.0 1 CT 892114.214 485.302 + 1.0 1 OH 578580.831 627.244 + 2.3 25 SH 4006270.2 2001.567 + 2.3 25 S 4006270.2 2001.567 + 1.0 1 CG 531140.879 343.824 + 1.0 1 CL 2863704.82 1853.765299 + X.X X CC 819971.66216 531.10286 + XX X OC 379876.39852 564.88598 + + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 2.3 23 no o- 0.1684 -0.1684 + diff --git a/tools/msi2lmp/frc_files/pcff.frc b/tools/msi2lmp/frc_files/pcff.frc new file mode 100644 index 0000000000..ce24f000cb --- /dev/null +++ b/tools/msi2lmp/frc_files/pcff.frc @@ -0,0 +1,5593 @@ +!BIOSYM forcefield 1 + +#version pcff.frc 1.0 1-July-91 +#version pcff.frc 2.0 1-March-92 +#version pcff.frc 2.1 1-October-93 +#version pcff.frc 2.2 1-November-94 +#version pcff.frc 3.0 1-March-95 +#version pcff.frc 3.1 1-April-96 +#version pcff.frc 4.0 8-October-13 + +#define cff91 + + +!Ver Ref Function Label +!--- --- ------------------------------ ------ + 1.0 1 atom_types cff91 + 1.0 1 equivalence cff91 + 2.0 1 auto_equivalence cff91_auto + 2.0 1 bond_increments cff91_auto + 2.0 1 quadratic_bond cff91_auto + 1.0 1 quartic_bond cff91 + 2.0 1 quadratic_angle cff91_auto + 1.0 1 quartic_angle cff91 + 2.0 1 torsion_1 cff91_auto + 1.0 1 torsion_3 cff91 + 2.0 2 wilson_out_of_plane cff91 cff91_auto + 2.0 1 nonbond(9-6) cff91 + 1.0 1 bond-bond cff91 + 1.0 1 bond-bond_1_3 cff91 + 1.0 1 bond-angle cff91 + 1.0 1 angle-angle cff91 + 1.0 1 end_bond-torsion_3 cff91 + 1.0 1 middle_bond-torsion_3 cff91 + 1.0 1 angle-torsion_3 cff91 + 1.0 1 angle-angle-torsion_1 cff91 + 1.0 1 torsion-torsion_1 cff91 + + +#atom_types cff91 + +> Atom type definitions for any variant of cff91 +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element connection Comment +!--- --- ----- ---------- ------- ---------- --------------------------- + 2.1 11 Ag 107.86800 Ag 0 Silver metal + 2.1 11 Al 26.98200 Al 0 Aluminium metal + 2.1 11 Au 196.96700 Au 0 Gold metal + 1.0 1 Br 79.90900 Br 1 bromine ion + 1.0 1 Cl 35.45300 Cl 1 chlorine ion + 2.1 11 Cr 51.99600 Cr 0 Chromium metal + 2.1 11 Cu 63.54600 Cu 0 Copper metal + 2.1 11 Fe 55.84700 Fe 0 Iron metal + 2.1 11 K 39.10200 K 0 Potassium metal + 2.1 11 Li 6.94000 Li 0 Lithium metal + 2.1 11 Mo 95.94000 Mo 0 Molybdenum metal + 2.1 11 Na 22.99000 Na 0 Sodium metal + 2.1 11 Ni 58.71000 Ni 0 Nickel metal + 2.1 11 Pb 207.20000 Pb 0 Lead metal + 2.1 11 Pd 106.40000 Pd 0 Palladium metal + 2.1 11 Pt 195.09000 Pt 0 Platinum metal + 2.1 11 Sn 118.69000 Sn 0 Tin metal + 2.1 11 W 183.85000 W 0 Tungsten metal + 2.1 8 ar 39.94400 Ar 0 Argon + 3.0 10 az 26.98200 Al 4 aluminium atom in zeolites + 1.0 1 br 79.90900 Br 1 bromine atom + 1.0 1 c 12.01115 C 4 generic SP3 carbon + 1.0 1 c+ 12.01115 C 3 C in guanidinium group + 1.0 1 c- 12.01115 C 3 C in charged carboxylate + 1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies + 1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's + 1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy + 1.0 1 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens + 1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring + 1.0 1 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens + 1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring + 1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring + 1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon + 1.0 1 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon + 1.0 1 c=2 12.01115 C 3 non aromatic doubly bonded carbon + 2.1 8 c_0 12.01115 C 3 carbonyl carbon of aldehydes, ketones + 2.1 8 c_1 12.01115 C 3 carbonyl carbon of acid, ester, amide + 2.1 8 c_2 12.01100 C 3 carbonyl carbon of carbamate, urea + 1.0 1 c_a 12.01115 C 4 general amino acid alpha carbon (sp3) + 1.0 1 ca+ 40.08000 Ca 1 calcium ion + 1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine + 1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 cl 35.45300 Cl 1 chlorine atom + 1.0 1 co 12.01115 C 4 sp3 carbon in acetals + 1.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen + 1.0 1 cp 12.01115 C 3 sp2 aromatic carbon + 1.0 1 cr 12.01115 C 3 C in neutral arginine + 1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S + 1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond + 2.0 5 cz 12.01100 C 3 carbonyl carbon of carbonate + 1.0 1 dw 2.01400 D 1 deuterium in heivy water + 2.1 8 f 18.99840 F 1 fluorine atom + 1.0 1 h 1.00797 H 1 generic hydrogen bound to C, Si,or H + 1.0 1 h* 1.00797 H 1 hydrogen bonded to nitrogen, Oxygen + 1.0 1 h+ 1.00797 H 1 charged hydrogen in cations + 3.0 10 hb 1.00782 H 1 hydrogen atom in bridging hydroxyl group + 1.0 1 hc 1.00797 H 1 hydrogen bonded to carbon + 2.1 8 he 4.00300 He 0 Helium + 1.0 1 hi 1.00797 H 1 Hydrogen in charged imidazole ring + 1.0 1 hn 1.00797 H 1 hydrogen bonded to nitrogen + 2.1 8 hn2 1.00800 H 1 amino hydrogen + 1.0 1 ho 1.00797 H 1 hydrogen bonded to oxygen + 2.1 8 ho2 1.00800 H 1 hydroxyl hydrogen + 3.0 10 hoa 1.00782 H 1 hydrogen atom in terminal hydroxyl group on aluminium + 3.0 10 hos 1.00782 H 1 hydrogen atom in terminal hydroxyl group on silicon + 1.0 1 hp 1.00797 H 1 hydrogen bonded to phosphorus + 1.0 1 hs 1.00797 H 1 hydrogen bonded to sulfur + 2.2 9 hsi 1.00800 H 1 silane hydrogen + 1.0 1 hw 1.00797 H 1 hydrogen in water + 1.0 1 i 126.90440 I 1 iodine atom + 2.1 8 kr 83.80000 Kr 0 Krypton + 1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids)) + 1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine + 1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring + 1.0 1 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring + 1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring + 1.0 1 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring + 1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen + 1.0 1 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon + 1.0 1 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen + 1.0 1 n_2 14.01000 N 3 nitrogen of urethane + 1.0 1 na 14.00670 N 3 sp3 nitrogen in amines + 1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines + 2.1 8 ne 20.18300 Ne 0 Neon + 1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5 or 6 membered ring + 1.0 1 nh+ 14.00670 N 3 protonated nitrogen in 6 membered ring + 1.0 1 nho 14.00670 N 3 sp2 nitrogen in 6 membered ring next to a carbonyl + 1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring + 1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines + 1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring + 1.0 1 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring and with a heavy atom + 1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond + 1.0 1 nz 14.00670 N 1 sp3 nitrogen bonded to two atoms + 1.0 1 o 15.99940 O 2 generic SP3 oxygen + 1.0 1 o* 15.99940 O 2 oxygen in water + 1.0 1 o- 15.99940 O 1 partial double oxygen + 1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring + 1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring + 2.1 8 o= 15.99940 O 1 oxygen double bonded to O, C, S, N, P + 2.1 8 o_1 15.99940 O 1 oxygen in carbonyl group + 2.1 8 o_2 15.99940 O 2 ester oxygen + 3.0 10 oah 15.99491 O 2 oxygen atom in terminal hydroxyl group on aluminium + 3.0 10 oas 15.99491 O 2 oxygen atom between aluminium and silicon + 3.0 10 ob 15.99491 O 3 oxygen atom in bridging hydroxyl group + 1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals + 1.0 1 oe 15.99940 O 2 sp3 oxygen in ester + 1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen + 2.0 5 oo 15.99940 O 1 oxygen in carbonyl group, carbonate only + 1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring + 3.0 10 osh 15.99491 O 2 oxygen atom in terminal hydroxyl group on silicon + 1.0 1 osi 16.00000 O 2 siloxane oxygen + 3.0 10 oss 15.99491 O 2 oxygen atom betweem two silicons + 2.0 5 oz 15.99940 O 2 ester oxygen in carbonate + 1.0 1 p 30.97380 P 4 general phosphorous atom + 1.0 1 p= 30.97380 P 5 phosphazene phosphorous atom + 1.0 1 s 32.06400 S 2 sp3 sulfur + 1.0 1 s' 32.06400 S 1 S in thioketone group + 1.0 1 s- 32.06400 S 1 partial double sulfur + 1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides + 1.0 1 s3e 32.06400 S 2 sulfur in three membered ring + 1.0 1 s4e 32.06400 S 2 sulfur in four membered ring + 1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group + 1.0 1 sf 32.06400 S 1 S in sulfonate group + 1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) + 1.0 1 si 28.08600 Si 4 silicon atom + 1.0 1 sio 28.08600 Si 4 siloxane silicon + 1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene) + 3.0 10 sz 28.08600 Si 4 silicon atom in zeolites + 2.1 8 xe 131.30000 Xe 0 Xenon + + +#equivalence cff91 + +! Equivalences +! ------------------------------------------ +!Ver Ref Type NonB Bond Angle Torsion OOP +!--- --- ----- ----- ----- ----- ------- ----- + 2.1 11 Ag Ag Ag Ag Ag Ag + 2.1 11 Al Al Al Al Al Al + 2.1 11 Au Au Au Au Au Au + 1.0 1 Br Br Br Br Br Br + 1.0 1 Cl Cl Cl Cl Cl Cl + 2.1 11 Cr Cr Cr Cr Cr Cr + 2.1 11 Cu Cu Cu Cu Cu Cu + 2.1 11 Fe Fe Fe Fe Fe Fe + 2.1 11 K K K K K K + 2.1 11 Li Li Li Li Li Li + 2.1 11 Mo Mo Mo Mo Mo Mo + 2.1 11 Na Na Na Na Na Na + 1.0 1 Na Na Na Na Na Na + 2.1 11 Ni Ni Ni Ni Ni Ni + 2.1 11 Pb Pb Pb Pb Pb Pb + 2.1 11 Pd Pd Pd Pd Pd Pd + 2.1 11 Pt Pt Pt Pt Pt Pt + 2.1 11 Sn Sn Sn Sn Sn Sn + 2.1 11 W W W W W W + 2.1 8 ar ar ar ar ar ar + 3.0 10 az az az az az az + 1.0 1 br br br br br br + 1.0 1 c c c c c c + 1.0 1 c+ c+ c+ c+ c+ c+ + 1.0 1 c- c- c- c- c- c- + 1.0 1 c1 c c c c c + 1.0 1 c2 c c c c c + 1.0 1 c3 c c c c c + 1.0 1 c3h c c c c c + 1.0 1 c3m c c c c c + 1.0 1 c4h c c c c c + 1.0 1 c4m c c c c c + 1.0 1 c5 cp cp cp cp cp + 1.0 1 c= c= c= c= c= c= + 1.0 1 c=1 c= c=1 c= c=1 c= + 1.0 1 c=2 c= c=2 c= c=2 c= + 1.0 1 c_0 c_0 c_0 c_0 c_0 c_0 + 1.0 1 c_1 c_1 c_1 c_1 c_1 c_1 + 1.0 1 c_2 c_2 c_2 c_2 c_2 c_2 + 1.0 1 c_a c c c c c + 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ + 1.0 1 cg c c c c c + 1.0 1 ci cp cp cp cp cp + 1.0 1 cl cl cl cl cl cl + 1.0 1 co c c c c c + 1.0 1 coh c c c c c + 1.0 1 cp cp cp cp cp cp + 1.0 1 cr cr cr cr cr cr + 1.0 1 cs cp cp cp cp cp + 1.0 1 ct ct ct ct ct ct + 2.0 5 cz cz cz cz cz cz + 1.0 1 dw h* h* h* h* h* + 1.0 1 f f f f f f + 1.0 1 h h h h h h + 1.0 1 h* h* h* h* h* h* + 1.0 1 h+ h+ h+ h+ h+ h+ + 3.0 10 hb hb hb hb hb hb + 1.0 1 hc h h h h h + 2.1 8 he he he he he he + 1.0 1 hi h* hi h* h* h* + 1.0 1 hn h* h* h* h* h* + 1.0 1 hn2 hn2 hn2 hn2 hn2 hn2 + 1.0 1 ho h* h* h* h* h* + 1.0 1 ho2 ho2 ho2 ho2 ho2 ho2 + 3.0 10 hoa hoa hoa hoa hoa hoa + 3.0 10 hos hos hos hos hos hos + 1.0 1 hp h h h h h + 1.0 1 hs h h h h h + 2.0 1 hsi hsi h h h h + 1.0 1 hw h* h* h* h* h* + 1.0 1 i i i i i i + 2.1 8 kr kr kr kr kr kr + 1.0 1 n n n n n n + 1.0 1 n+ n+ n+ n+ n+ n+ + 1.0 1 n1 nr nr nr nr nr + 1.0 1 n2 nr nr nr nr nr + 1.0 1 n3m na na na na na + 1.0 1 n3n n n n n n + 1.0 1 n4 n+ n+ n+ n+ n+ + 1.0 1 n4m na na na na na + 1.0 1 n4n n n n n n + 1.0 1 n= n= n= n= n= n= + 1.0 1 n=1 n= n=1 n= n=1 n= + 1.0 1 n=2 n= n=2 n= n=2 n= + 1.0 1 n_2 n_2 n_2 n_2 n_2 n_2 + 1.0 1 na na na na na na + 1.0 1 nb nn nn nn nn nn + 2.1 8 ne ne ne ne ne ne + 1.0 1 nh nh nh nh nh nh + 1.0 1 nh+ nh nh+ nh nh nh + 1.0 1 nho nh nh nh nh nh + 1.0 1 ni nh nh nh nh nh + 1.0 1 nn nn nn nn nn nn + 1.0 1 np np np np np np + 1.0 1 npc nh nh nh nh nh + 1.0 1 nr nr nr nr nr nr + 1.0 1 nt nt nt nt nt nt + 1.0 1 nz nz nz nz nz nz + 1.0 1 o o o o o o + 1.0 1 o* o* o* o* o* o* + 1.0 1 o- o- o- o- o- o- + 1.0 1 o3e o o o o o + 1.0 1 o4e o o o o o + 1.0 1 o= o= o= o- o- o- + 1.0 1 o_1 o_1 o_1 o_1 o_1 o_1 + 1.0 1 o_2 o_2 o_2 o_2 o_2 o_2 + 3.0 10 oah oah oah oah oah oah + 3.0 10 oas oas oas oas oas oas + 3.0 10 ob ob ob ob ob ob + 1.0 1 oc o o o o o + 1.0 1 oe o o o o o + 1.0 1 oh o o o o o + 2.0 5 oo oo oo oo oo oo + 1.0 1 op op op op op op + 3.0 10 osh osh osh osh osh osh + 1.0 1 osi osi osi osi osi osi + 3.0 10 oss oss oss oss oss oss + 2.0 5 oz oz oz oz oz oz + 1.0 1 p p p p p p + 1.0 1 p= p= p= p= p= p= + 1.0 1 s s s s s s + 1.0 1 s' s' s' s' s' s' + 1.0 1 s- sp sp sp sp sp + 1.0 1 s1 s s s s s + 1.0 1 s3e s s s s s + 1.0 1 s4e s s s s s + 1.0 1 sc s s s s s + 1.0 1 sf s' s' s' s' s' + 1.0 1 sh s s s s s + 1.0 1 si si si si si si + 1.0 1 sio sio sio sio sio sio + 1.0 1 sp sp sp sp sp sp + 3.0 10 sz sz sz sz sz sz + 2.1 8 xe xe xe xe xe xe + + +#auto_equivalence cff91_auto + +! Equivalences +! ------------------------------------------ +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 1 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 1 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 1 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.1 8 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 2.0 1 br br br br_ br_ br_ br_ br_ br_ br_ + 2.0 1 c c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 1 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c1 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c2 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c3 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 1 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 1 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 1 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 1 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 1 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 1 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 1 c_0 c_0 c_0 c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c_1 c_1 c_1 c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c_2 c_2 c_2 c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c_a c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 ca+ ca+ ca+ ca_ ca_ ca_ ca_ ca_ ca_ ca_ + 2.0 1 cg c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 cl cl cl cl_ cl_ cl_ c_ cl_ cl_ cl_ + 2.0 1 co c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 coh c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 1 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 5 cz cz cz c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 1 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 1 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.1 8 he he he he_ he_ he_ he_ he_ he_ he_ + 2.0 1 hi h* hi h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hn h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hn2 hn2 hn2 h_ h_ h_ h_ h_ h_ h_ + 2.0 1 ho h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 ho2 ho2 ho2 h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hs h h h_ h_ h_ h_ h_ h_ h_ + 2.2 9 hsi hsi hsi h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 i i i i_ i_ i_ i_ i_ i_ i_ + 2.1 8 kr kr kr kr_ kr_ kr_ kr_ kr_ kr_ kr_ + 2.0 1 n n n n_ n_ n_ n_ n_ n_ n_ + 2.0 1 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 1 n1 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 1 n2 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 1 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 1 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 1 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 1 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 1 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 1 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 1 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 1 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 1 n_2 n_2 n_2 n_ n_ n_ n_ n=_2 n_ n=_ + 2.0 1 na na na na_ n_ na_ n_ na_ n_ na_ + 2.0 1 nb nn nn np_ n_ n_ n_ n_ n_ n_ + 2.1 8 ne ne ne ne_ ne_ ne_ ne_ ne_ ne_ ne_ + 2.0 1 nh nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 1 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 1 nho nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 1 ni nh nh ni_ n_ np_ n_ np_ n_ np_ + 2.0 1 nn nn nn na_ n_ n_ n_ n_ n_ n_ + 2.0 1 np np np np_ n_ np_ n_ np_ n_ np_ + 2.0 1 npc nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 1 nr nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 1 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 1 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 1 o o o o_ o_ o_ o_ o_ o_ o_ + 2.0 1 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.0 1 o- o- o- o-_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 1 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 1 o= o- o- o-_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 o_1 o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 o_2 o_2 o_2 o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 oc o o o_ o_ o_ o_ o_ o_ o_ + 2.0 1 oe o o o_ o_ o_ o_ o_ o_ o_ + 2.0 1 oh o o o_ o_ o_ o_ o_ o_ o_ + 2.0 5 oo oo oo o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 op op op op_ o_ op_ o_ o_ o_ op_ + 2.0 1 osi osi osi o_ o_ o_ o_ o_ o_ o_ + 2.0 5 oz oz oz o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 1 p= p= p= p_ p_ p_ p_ p_ p_ p_ + 2.0 1 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 s' s s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 1 s- s s- s-_ s'_ s'_ s_ s'_ s_ s'_ + 2.0 1 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 1 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 1 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 sf s s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 1 sh s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 1 sio sio sio si_ si_ si_ si_ si_ si_ si_ + 2.0 1 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.1 8 xe xe xe xe_ xe_ xe_ xe_ xe_ xe_ xe_ + + +#bond_increments cff91_auto + +!Ver Ref I J DeltaIJ DeltaJI +!--- --- ----- ----- ------- ------- + 2.1 11 Ag Ag 0.0000 0.0000 + 2.1 11 Al Al 0.0000 0.0000 + 2.1 11 Au Au 0.0000 0.0000 + 2.1 11 Cr Cr 0.0000 0.0000 + 2.1 11 Cu Cu 0.0000 0.0000 + 2.1 11 Fe Fe 0.0000 0.0000 + 2.1 11 K K 0.0000 0.0000 + 2.1 11 Li Li 0.0000 0.0000 + 2.1 11 Mo Mo 0.0000 0.0000 + 2.1 11 Na Na 0.0000 0.0000 + 2.1 11 Ni Ni 0.0000 0.0000 + 2.1 11 Pb Pb 0.0000 0.0000 + 2.1 11 Pd Pd 0.0000 0.0000 + 2.1 11 Pt Pt 0.0000 0.0000 + 2.1 11 Sn Sn 0.0000 0.0000 + 2.1 11 W W 0.0000 0.0000 + 3.0 10 az oah 0.3013 -0.3013 + 3.0 10 az oas 0.1694 -0.1694 + 3.0 10 az ob 0.0284 -0.0284 + 2.0 2 br br 0.0000 0.0000 + 2.1 8 br c -0.1600 0.1600 + 2.0 2 br c- -0.0281 0.0281 + 2.0 3 br c= -0.0800 0.0800 + 2.0 3 br c=1 -0.0800 0.0800 + 2.0 3 br c=2 -0.0800 0.0800 + 2.0 3 br c_0 -0.0800 0.0800 + 2.0 3 br c_1 -0.0800 0.0800 + 2.0 2 br cl 0.0507 -0.0507 + 2.0 3 br cp -0.0800 0.0800 + 2.0 2 br ct 0.0173 -0.0173 + 2.0 2 br f 0.2099 -0.2099 + 2.0 2 br h -0.1978 0.1978 + 2.0 2 br i -0.0110 0.0110 + 2.0 2 br n 0.1422 -0.1422 + 2.0 2 br n+ 0.2452 0.0048 + 2.0 2 br n= 0.1422 -0.1422 + 2.0 2 br n=1 0.1422 -0.1422 + 2.0 2 br n=2 0.1422 -0.1422 + 2.0 2 br na 0.0601 -0.0601 + 2.0 2 br nh -0.0438 0.0438 + 2.0 2 br nn 0.1422 -0.1422 + 2.0 2 br np 0.1422 -0.1422 + 2.0 2 br o 0.0818 -0.0818 + 2.0 2 br op 0.3140 -0.3140 + 2.0 2 br p -0.2156 0.2156 + 2.0 2 br s -0.0437 0.0437 + 2.0 2 br s' 0.0034 -0.0034 + 2.0 2 br si -0.3273 0.3273 + 2.0 2 br sp 0.0034 -0.0034 + 1.0 1 c c 0.0000 0.0000 + 1.0 1 c c- -0.2300 0.2300 + 1.0 1 c c= 0.0000 0.0000 + 1.0 1 c c=1 0.0000 0.0000 + 1.0 1 c c=2 0.0000 0.0000 + 1.0 1 c c_0 0.0000 0.0000 + 1.0 1 c c_1 0.0000 0.0000 + 2.1 8 c cl 0.1840 -0.1840 + 1.0 1 c cp 0.0000 0.0000 + 1.0 1 c cr 0.0000 0.0000 + 1.0 1 c ct 0.0400 -0.0400 + 2.1 8 c f 0.2500 -0.2500 + 1.0 1 c h -0.0530 0.0530 + 2.0 2 c i 0.1120 -0.1120 + 1.0 1 c n 0.2108 -0.2108 + 1.0 1 c n+ 0.4071 -0.1571 + 1.0 1 c n= 0.3000 -0.3000 + 1.0 1 c n=1 0.3000 -0.3000 + 1.0 1 c n=2 0.3000 -0.3000 + 2.1 7 c n_2 0.2100 -0.2100 + 1.0 1 c na 0.0827 -0.0827 + 1.0 2 c nh 0.0610 -0.0610 + 1.0 2 c nn 0.2108 -0.2108 + 1.0 3 c np 0.1100 -0.1100 + 1.0 1 c nr 0.4802 -0.4802 + 1.0 2 c nt 0.3640 -0.3640 + 2.1 8 c o 0.1330 -0.1330 + 2.1 6 c o_2 0.2250 -0.2250 + 2.0 4 c oz 0.0500 -0.0500 + 2.0 2 c p 0.0110 -0.0110 + 3.1 12 c p= -0.0500 0.0500 + 1.0 1 c s 0.0650 -0.0650 + 2.2 9 c si -0.1350 0.1350 + 2.0 2 c si -0.1767 0.1767 + 1.0 4 c sio -0.1000 0.1000 + 1.0 1 c+ nr 0.2653 0.0680 + 2.0 2 c- c- 0.0000 0.0000 + 2.0 2 c- c_0 0.1368 -0.1368 + 2.0 2 c- c_1 0.1368 -0.1368 + 2.0 2 c- cl 0.0747 -0.0747 + 2.0 2 c- cp -0.0424 0.0424 + 2.0 2 c- ct 0.0432 -0.0432 + 2.0 2 c- f 0.2241 -0.2241 + 1.0 1 c- h -0.0530 0.0530 + 2.0 2 c- i 0.0185 -0.0185 + 2.0 2 c- n 0.1607 -0.1607 + 2.0 2 c- n+ 0.2597 -0.0097 + 2.0 2 c- n= 0.1607 -0.1607 + 2.0 2 c- n=1 0.1607 -0.1607 + 2.0 2 c- n=2 0.1607 -0.1607 + 2.0 2 c- nh -0.0176 0.0176 + 2.0 2 c- nn 0.1607 -0.1607 + 2.0 2 c- np 0.1607 -0.1607 + 2.0 2 c- o 0.1012 -0.1012 + 1.0 1 c- o- 0.0337 -0.5337 + 2.0 2 c- o_1 0.3241 -0.3241 + 2.0 2 c- op 0.3241 -0.3241 + 2.0 2 c- p -0.0857 0.0857 + 2.0 2 c- s -0.0087 0.0087 + 2.0 2 c- s- -0.1223 -0.3777 + 2.0 2 c- si -0.2775 0.2775 + 2.0 1 c= c= 0.0000 0.0000 + 2.0 1 c= c=1 0.0000 0.0000 + 2.0 1 c= c=2 0.0000 0.0000 + 2.0 2 c= c_0 0.0000 0.0000 + 2.0 2 c= c_1 0.0000 0.0000 + 2.0 3 c= cl 0.1020 -0.1020 + 2.0 2 c= cp 0.0000 0.0000 + 2.0 2 c= ct 0.0852 -0.0852 + 2.0 3 c= f 0.1300 -0.1300 + 1.0 1 c= h -0.1268 0.1268 + 2.0 2 c= i 0.0642 -0.0642 + 1.0 1 c= n 0.0000 0.0000 + 2.0 2 c= n+ 0.2989 -0.0489 + 2.0 3 c= n= 0.3000 -0.3000 + 2.0 3 c= n=1 0.3000 -0.3000 + 2.0 3 c= n=2 0.3000 -0.3000 + 3.1 12 c= n_2 0.1000 -0.1000 + 1.0 1 c= na 0.0000 0.0000 + 1.0 1 c= nh 0.0000 0.0000 + 2.0 2 c= nn 0.0000 0.0000 + 1.0 1 c= np 0.0000 0.0000 + 1.0 1 c= o 0.0265 -0.0265 + 2.0 2 c= o_1 0.3583 -0.3583 + 2.0 2 c= op 0.3583 -0.3583 + 2.0 2 c= p -0.0380 0.0380 + 2.0 2 c= s -0.0120 0.0120 + 2.0 2 c= s' 0.0732 -0.0732 + 2.0 2 c= si -0.2270 0.2270 + 2.0 2 c= sp 0.0732 -0.0732 + 2.0 1 c=1 c=1 0.0000 0.0000 + 2.0 1 c=1 c=2 0.0000 0.0000 + 2.0 2 c=1 c_0 0.0000 0.0000 + 2.0 2 c=1 c_1 0.0000 0.0000 + 2.0 3 c=1 cl 0.1020 -0.1020 + 2.0 2 c=1 cp 0.0000 0.0000 + 2.0 2 c=1 ct 0.0852 -0.0852 + 2.0 3 c=1 f 0.1300 -0.1300 + 1.0 1 c=1 h -0.1268 0.1268 + 2.0 2 c=1 i 0.0642 -0.0642 + 1.0 1 c=1 n 0.0000 0.0000 + 2.0 2 c=1 n+ 0.2989 -0.0489 + 2.0 3 c=1 n= 0.3000 -0.3000 + 2.0 3 c=1 n=1 0.3000 -0.3000 + 2.0 3 c=1 n=2 0.3000 -0.3000 + 1.0 1 c=1 na 0.0000 0.0000 + 1.0 1 c=1 nh 0.0000 0.0000 + 2.0 2 c=1 nn 0.0000 0.0000 + 1.0 1 c=1 np 0.0000 0.0000 + 1.0 1 c=1 o 0.0265 -0.0265 + 2.0 2 c=1 o_1 0.3583 -0.3583 + 2.0 2 c=1 op 0.3583 -0.3583 + 2.0 2 c=1 p -0.0380 0.0380 + 2.0 2 c=1 s -0.0120 0.0120 + 2.0 2 c=1 s' 0.0732 -0.0732 + 2.0 2 c=1 si -0.2270 0.2270 + 2.0 2 c=1 sp 0.0732 -0.0732 + 2.0 1 c=2 c=2 0.0000 0.0000 + 2.0 2 c=2 c_0 0.0000 0.0000 + 2.0 2 c=2 c_1 0.0000 0.0000 + 2.0 3 c=2 cl 0.1020 -0.1020 + 2.0 2 c=2 cp 0.0000 0.0000 + 2.0 2 c=2 ct 0.0852 -0.0852 + 2.0 3 c=2 f 0.1300 -0.1300 + 1.0 1 c=2 h -0.1268 0.1268 + 2.0 2 c=2 i 0.0642 -0.0642 + 1.0 1 c=2 n 0.0000 0.0000 + 2.0 2 c=2 n+ 0.2989 -0.0489 + 2.0 3 c=2 n= 0.3000 -0.3000 + 2.0 3 c=2 n=1 0.3000 -0.3000 + 2.0 3 c=2 n=2 0.3000 -0.3000 + 3.1 12 c=2 n_2 0.1000 -0.1000 + 1.0 1 c=2 na 0.0000 0.0000 + 1.0 1 c=2 nh 0.0000 0.0000 + 2.0 2 c=2 nn 0.0000 0.0000 + 1.0 1 c=2 np 0.0000 0.0000 + 1.0 1 c=2 o 0.0265 -0.0265 + 2.1 8 c=2 o= 0.1200 -0.1200 + 2.0 2 c=2 o_1 0.3583 -0.3583 + 2.0 2 c=2 op 0.3583 -0.3583 + 2.0 2 c=2 p -0.0380 0.0380 + 2.0 2 c=2 s -0.0120 0.0120 + 2.0 2 c=2 s' 0.0732 -0.0732 + 2.0 2 c=2 si -0.2270 0.2270 + 2.0 2 c=2 sp 0.0732 -0.0732 + 2.0 2 c_0 c_0 0.0000 0.0000 + 2.0 2 c_0 c_1 0.0000 0.0000 + 2.0 3 c_0 cl 0.1020 -0.1020 + 2.0 2 c_0 cp 0.0000 0.0000 + 2.0 2 c_0 ct -0.0927 0.0927 + 2.0 3 c_0 f 0.1300 -0.1300 + 1.0 1 c_0 h -0.0456 0.0456 + 2.0 2 c_0 i -0.1291 0.1291 + 1.0 1 c_0 n 0.0000 0.0000 + 2.0 2 c_0 n+ 0.1331 0.1169 + 2.0 2 c_0 n= 0.0362 -0.0362 + 2.0 2 c_0 n=1 0.0362 -0.0362 + 2.0 2 c_0 n=2 0.0362 -0.0362 + 2.0 2 c_0 nh -0.1422 0.1422 + 2.0 2 c_0 nn 0.0362 -0.0362 + 2.0 2 c_0 np 0.0362 -0.0362 + 2.0 2 c_0 nt 0.1641 -0.1641 + 1.0 1 c_0 o 0.0030 -0.0030 + 1.0 1 c_0 o_1 0.3964 -0.3964 + 1.0 1 c_0 op 0.0283 -0.0283 + 2.0 2 c_0 p -0.2396 0.2396 + 2.0 2 c_0 s -0.0140 0.0140 + 2.0 3 c_0 s' 0.0000 0.0000 + 2.0 2 c_0 si -0.4405 0.4405 + 1.0 1 c_0 sp -0.0130 0.0130 + 2.0 2 c_1 c_1 0.0000 0.0000 + 2.0 3 c_1 cl 0.1020 -0.1020 + 2.1 6 c_1 cp 0.0180 -0.0180 + 2.0 2 c_1 cp 0.0000 0.0000 + 2.0 2 c_1 ct -0.0927 0.0927 + 2.0 3 c_1 f 0.1300 -0.1300 + 1.0 1 c_1 h -0.0456 0.0456 + 2.0 2 c_1 i -0.1291 0.1291 + 1.0 1 c_1 n 0.0000 0.0000 + 2.0 2 c_1 n+ 0.1331 0.1169 + 2.0 2 c_1 n= 0.0362 -0.0362 + 2.0 2 c_1 n=1 0.0362 -0.0362 + 2.0 2 c_1 n=2 0.0362 -0.0362 + 2.1 7 c_1 n_2 0.1110 -0.1110 + 2.0 2 c_1 nh -0.1422 0.1422 + 2.0 2 c_1 nn 0.0362 -0.0362 + 2.0 2 c_1 np 0.0362 -0.0362 + 2.0 2 c_1 nt 0.1641 -0.1641 + 1.0 1 c_1 o 0.0030 -0.0030 + 2.1 6 c_1 o_1 0.5310 -0.5310 + 2.1 6 c_1 o_2 0.1710 -0.1710 + 1.0 1 c_1 op 0.0283 -0.0283 + 2.0 2 c_1 p -0.2396 0.2396 + 2.0 2 c_1 s -0.0140 0.0140 + 2.0 3 c_1 s' 0.0000 0.0000 + 2.0 2 c_1 si -0.4405 0.4405 + 1.0 1 c_1 sp -0.0130 0.0130 + 2.1 7 c_2 n_2 0.1110 -0.1110 + 2.1 7 c_2 o_1 0.5850 -0.5850 + 2.1 7 c_2 o_2 0.1890 -0.1890 + 2.0 2 cl cl 0.0000 0.0000 + 2.0 3 cl cp -0.1020 0.1020 + 2.0 2 cl ct -0.0319 0.0319 + 2.0 2 cl f 0.1589 -0.1589 + 2.0 2 cl h -0.2404 0.2404 + 2.0 2 cl i -0.0623 0.0623 + 2.0 2 cl n 0.0897 -0.0897 + 2.0 2 cl n+ 0.1858 0.0642 + 2.0 2 cl n= 0.0897 -0.0897 + 2.0 2 cl n=1 0.0897 -0.0897 + 2.0 2 cl n=2 0.0897 -0.0897 + 2.0 2 cl na 0.0117 -0.0117 + 2.0 2 cl nh -0.0854 0.0854 + 2.0 2 cl nn 0.0897 -0.0897 + 2.0 2 cl np 0.0897 -0.0897 + 2.0 2 cl o 0.0367 -0.0367 + 2.0 2 cl op 0.2585 -0.2585 + 2.0 2 cl p -0.2544 0.2544 + 3.1 12 cl p= -0.1200 0.1200 + 2.0 2 cl s -0.0898 0.0898 + 2.0 2 cl s' -0.0457 0.0457 + 2.0 2 cl si -0.3598 0.3598 + 2.0 2 cl sp -0.0457 0.0457 + 1.0 1 cp cp 0.0000 0.0000 + 2.0 2 cp ct 0.0852 -0.0852 + 2.0 3 cp f 0.1300 -0.1300 + 1.0 1 cp h -0.1268 0.1268 + 2.0 2 cp i 0.0642 -0.0642 + 1.0 1 cp n 0.0000 0.0000 + 2.0 2 cp n+ 0.2989 -0.0489 + 2.0 2 cp n= 0.1993 -0.1993 + 2.0 2 cp n=1 0.1993 -0.1993 + 2.0 2 cp n=2 0.1993 -0.1993 + 2.1 7 cp n_2 0.2370 -0.2370 + 1.0 1 cp na 0.0000 0.0000 + 1.0 1 cp nh -0.0500 0.0500 + 1.0 1 cp nn 0.0827 -0.0827 + 1.0 1 cp np 0.2405 -0.2405 + 1.0 1 cp o 0.0265 -0.0265 + 2.0 2 cp o_1 0.3964 -0.3964 + 2.1 6 cp o_2 0.2790 -0.2790 + 1.0 1 cp op 0.0283 -0.0283 + 2.0 4 cp oz 0.1700 -0.1700 + 1.0 2 cp p -0.0380 0.0380 + 3.1 12 cp p= -0.0600 0.0600 + 2.0 2 cp s -0.0120 0.0120 + 2.0 2 cp s' 0.0732 -0.0732 + 2.2 9 cp si -0.1170 0.1170 + 2.0 2 cp si -0.2270 0.2270 + 1.0 4 cp sio -0.1500 0.1500 + 1.0 1 cp sp -0.0130 0.0130 + 1.0 1 cr n= 0.4000 -0.4000 + 1.0 1 cr n=1 0.4000 -0.4000 + 1.0 1 cr n=2 0.4000 -0.4000 + 2.0 2 cr nr 0.0000 -0.0000 + 1.0 1 ct ct 0.0000 0.0000 + 2.0 2 ct f 0.1873 -0.1873 + 2.0 2 ct h -0.2052 0.2052 + 2.0 2 ct i -0.0281 0.0281 + 2.0 2 ct n 0.1204 -0.1204 + 2.0 2 ct n+ 0.0992 0.1508 + 2.0 2 ct n= 0.1204 -0.1204 + 2.0 2 ct n=1 0.1204 -0.1204 + 2.0 2 ct n=2 0.1204 -0.1204 + 2.0 2 ct na -0.0636 0.0636 + 2.0 2 ct nh -0.0568 0.0568 + 2.0 2 ct nn 0.0920 -0.0920 + 2.0 2 ct np 0.1204 -0.1204 + 2.0 2 ct nt 0.1204 -0.1204 + 2.0 2 ct o 0.0675 -0.0675 + 2.0 2 ct p -0.1335 0.1335 + 2.0 2 ct s -0.0522 0.0522 + 2.0 2 ct si -0.3266 0.3266 + 2.0 4 cz oo 0.5000 -0.5000 + 2.0 4 cz oz 0.1000 -0.1000 + 2.0 2 f f 0.0000 0.0000 + 2.0 2 f h -0.3823 0.3823 + 1.0 4 f h* -0.4089 0.4089 + 2.0 2 f i -0.2234 0.2234 + 2.0 2 f n -0.0731 0.0731 + 2.0 2 f n+ 0.0062 0.2438 + 2.0 2 f n= -0.0731 0.0731 + 2.0 2 f n=1 -0.0731 0.0731 + 2.0 2 f n=2 -0.0731 0.0731 + 2.0 2 f na -0.1415 0.1415 + 2.0 2 f nh -0.2220 0.2220 + 2.0 2 f nn -0.0731 0.0731 + 2.0 2 f np -0.0731 0.0731 + 2.0 2 f o -0.1077 0.1077 + 2.0 2 f op 0.0888 -0.0888 + 2.0 2 f p -0.3869 0.3869 + 3.1 12 f p= -0.1800 0.1800 + 2.0 2 f s -0.2380 0.2380 + 2.0 2 f s' -0.2011 0.2011 + 2.0 2 f si -0.4789 0.4789 + 2.0 2 f sp -0.2011 0.2011 + 2.0 2 h h 0.0000 0.0000 + 2.0 2 h i 0.1923 -0.1923 + 2.0 2 h op 0.4943 -0.4943 + 2.0 2 h p -0.0356 0.0356 + 3.1 12 h p= -0.0500 0.0500 + 2.0 2 h s 0.1392 -0.1392 + 2.0 2 h s' 0.1932 -0.1932 + 2.2 9 h si -0.1260 0.1260 + 2.0 2 h si -0.1537 0.1537 + 1.0 4 h sio -0.1300 0.1300 + 2.0 2 h sp 0.1932 -0.1932 + 1.0 1 h* n 0.4395 -0.4395 + 2.0 2 h* n= 0.3278 -0.3278 + 2.0 2 h* n=1 0.3278 -0.3278 + 2.0 2 h* n=2 0.3278 -0.3278 + 1.0 1 h* na 0.2487 -0.2487 + 1.0 1 h* nh 0.3925 -0.3925 + 1.0 1 h* nn 0.2487 -0.2487 + 2.0 2 h* np 0.3278 -0.3278 + 1.0 1 h* nr 0.4068 -0.4068 + 2.0 2 h* nt 0.3278 -0.3278 + 1.0 1 h* o 0.4241 -0.4241 + 1.0 1 h* o* 0.3991 -0.3991 + 1.0 4 h* osi 0.3400 -0.3400 + 1.0 1 h+ n+ 0.2800 -0.0300 + 3.0 10 hb ob 0.0839 -0.0839 + 1.0 1 hi nh 0.3925 0.1075 + 2.1 7 hn2 n_2 0.3780 -0.3780 + 2.1 6 ho2 o_2 0.4230 -0.4230 + 2.0 4 ho2 oz 0.4500 -0.4500 + 3.0 10 hoa oah 0.0575 -0.0575 + 3.0 10 hos osh 0.0641 -0.0641 + 2.2 9 hsi si -0.1260 0.1260 + 2.0 2 i i 0.0000 0.0000 + 2.0 2 i n 0.1554 -0.1554 + 2.0 2 i n+ 0.2615 -0.0115 + 2.0 2 i n= 0.1554 -0.1554 + 2.0 2 i n=1 0.1554 -0.1554 + 2.0 2 i n=2 0.1554 -0.1554 + 2.0 2 i na 0.0714 -0.0714 + 2.0 2 i nh -0.0356 0.0358 + 2.0 2 i nn 0.1554 -0.1554 + 2.0 2 i np 0.1554 -0.1554 + 2.0 2 i o 0.0924 -0.0924 + 2.0 2 i op 0.3297 -0.3297 + 2.0 2 i p -0.2110 0.2110 + 2.0 2 i s -0.0345 0.0345 + 2.0 2 i s' 0.0140 -0.0140 + 2.0 2 i si -0.3263 0.3263 + 2.0 2 i sp 0.0140 -0.0140 + 2.0 2 n n 0.0000 0.0000 + 2.0 2 n n+ 0.0883 0.1617 + 2.0 2 n n= 0.0000 0.0000 + 2.0 2 n n=1 0.0000 0.0000 + 2.0 2 n n=2 0.0000 0.0000 + 2.0 2 n na -0.0742 0.0742 + 2.0 2 n nh -0.1637 0.1637 + 2.0 2 n nn 0.0000 0.0000 + 2.0 2 n np 0.0000 0.0000 + 2.0 2 n o -0.0427 0.0427 + 2.0 2 n o_1 0.1684 -0.1684 + 2.0 2 n op 0.1684 -0.1684 + 2.0 2 n p -0.3359 0.3359 + 3.1 12 n p= -0.1200 0.1200 + 2.0 2 n s -0.1753 0.1753 + 2.0 2 n s' -0.1346 0.1346 + 2.0 2 n si -0.4368 0.4368 + 2.0 2 n sp -0.1346 0.1346 + 2.0 2 n+ n+ 0.0000 0.0000 + 2.0 2 n+ n= 0.1617 0.0883 + 2.0 2 n+ n=1 0.1617 0.0883 + 2.0 2 n+ n=2 0.1617 0.0883 + 2.0 2 n+ na 0.0850 0.1650 + 2.0 2 n+ nh -0.0044 0.2544 + 2.0 2 n+ nn 0.1617 0.0883 + 2.0 2 n+ np 0.1617 0.0883 + 2.0 2 n+ o 0.1250 0.1250 + 2.0 2 n+ o_1 0.3418 -0.0918 + 2.0 2 n+ op 0.3418 -0.0918 + 2.0 2 n+ p -0.1994 0.4494 + 2.0 2 n+ s -0.0255 0.2755 + 2.0 2 n+ s' 0.0159 0.2341 + 2.0 2 n+ si -0.3083 0.5583 + 2.0 2 n+ sp 0.0159 0.2341 + 2.0 2 n= n= 0.0000 0.0000 + 2.0 2 n= n=1 0.0000 0.0000 + 2.0 2 n= n=2 0.0000 0.0000 + 2.0 2 n= na -0.0742 0.0742 + 2.0 2 n= nh -0.1637 0.1637 + 2.0 2 n= nn 0.0000 0.0000 + 2.0 2 n= np 0.0000 0.0000 + 2.0 2 n= o -0.0427 0.0427 + 2.0 2 n= o_1 0.1684 -0.1684 + 2.0 2 n= op 0.1684 -0.1684 + 2.0 2 n= p -0.3359 0.3359 + 3.1 12 n= p= -0.3500 0.3500 + 2.0 2 n= s -0.1753 0.1753 + 2.0 2 n= s' -0.1346 0.1346 + 2.0 2 n= si -0.4368 0.4368 + 2.0 2 n= sp -0.1346 0.1346 + 2.0 2 n=1 n=1 0.0000 0.0000 + 2.0 2 n=1 n=2 0.0000 0.0000 + 2.0 2 n=1 na -0.0742 0.0742 + 2.0 2 n=1 nh -0.1637 0.1637 + 2.0 2 n=1 nn 0.0000 0.0000 + 2.0 2 n=1 np 0.0000 0.0000 + 2.0 2 n=1 o -0.0427 0.0427 + 2.0 2 n=1 o_1 0.1684 -0.1684 + 2.0 2 n=1 op 0.1684 -0.1684 + 2.0 2 n=1 p -0.3359 0.3359 + 2.0 2 n=1 s -0.1753 0.1753 + 2.0 2 n=1 s' -0.1346 0.1346 + 2.0 2 n=1 si -0.4368 0.4368 + 2.0 2 n=1 sp -0.1346 0.1346 + 2.0 2 n=2 n=2 0.0000 0.0000 + 2.0 2 n=2 na -0.0742 0.0742 + 2.0 2 n=2 nh -0.1637 0.1637 + 2.0 2 n=2 nn 0.0000 0.0000 + 2.0 2 n=2 np 0.0000 0.0000 + 2.0 2 n=2 o -0.0427 0.0427 + 2.0 2 n=2 o= 0.1684 -0.1684 + 2.0 2 n=2 o_1 0.1684 -0.1684 + 2.0 2 n=2 op 0.1684 -0.1684 + 2.0 2 n=2 p -0.3359 0.3359 + 2.0 2 n=2 s -0.1753 0.1753 + 2.0 2 n=2 s' -0.1346 0.1346 + 2.0 2 n=2 si -0.4368 0.4368 + 2.0 2 n=2 sp -0.1346 0.1346 + 2.0 2 na na 0.0000 0.0000 + 2.0 2 na nh -0.0919 0.0919 + 2.0 2 na nn 0.0371 -0.0371 + 2.0 2 na np 0.0742 -0.0742 + 2.0 2 na o 0.0254 -0.0254 + 2.0 2 na o_1 0.2369 -0.2369 + 2.0 2 na op 0.2369 -0.2369 + 2.0 2 na p -0.2518 0.2518 + 2.0 2 na s -0.0966 0.0966 + 2.0 2 na s' -0.0551 0.0551 + 2.0 2 na si -0.3501 0.3501 + 2.0 2 na sp -0.0551 0.0551 + 2.0 2 nh nh 0.0000 0.0000 + 2.0 2 nh nn 0.1637 -0.1637 + 1.0 1 nh np -0.2823 0.2823 + 2.0 2 nh o -0.1090 -0.1090 + 2.0 2 nh o_1 0.3148 -0.3148 + 2.0 2 nh op 0.3148 -0.3148 + 2.0 2 nh p -0.1375 0.1375 + 2.0 2 nh s 0.0046 -0.0046 + 2.0 2 nh s' 0.0454 -0.0454 + 2.0 2 nh si -0.2278 0.2278 + 2.0 2 nh sp 0.0454 -0.0454 + 2.0 2 nn nn 0.0000 0.0000 + 2.0 2 nn np 0.0000 0.0000 + 2.0 2 nn o -0.0427 0.0427 + 2.0 2 nn o_1 0.1684 -0.1684 + 2.0 2 nn op 0.1684 -0.1684 + 2.0 2 nn p -0.3359 0.3359 + 2.0 2 nn s -0.1753 0.1753 + 2.0 2 nn s' -0.1346 0.1346 + 2.0 2 nn si -0.4368 0.4368 + 2.0 2 nn sp -0.1346 0.1346 + 1.0 1 np np 0.0000 0.0000 + 2.0 2 np o -0.0427 0.0427 + 2.0 2 np o_1 0.1684 -0.1684 + 2.0 2 np op 0.1684 -0.1684 + 2.0 2 np p -0.3359 0.3359 + 2.0 2 np s -0.1753 0.1753 + 2.0 2 np s' -0.1346 0.1346 + 2.0 2 np si -0.4368 0.4368 + 2.0 2 np sp -0.1346 0.1346 + 2.1 8 nt nt 0.0000 0.0000 + 2.1 8 nz nz 0.0000 0.0000 + 2.0 2 o o 0.0000 0.0000 + 2.0 2 o op 0.1962 -0.1962 + 2.0 2 o p -0.2548 0.2548 + 3.1 12 o p= -0.1400 0.1400 + 2.0 2 o s -0.1143 0.1143 + 2.0 2 o s' -0.0766 0.0766 + 2.0 2 o si -0.3425 0.3425 + 2.0 2 o sp -0.0766 0.0766 + 2.0 3 o- p -0.8500 0.3500 + 2.1 8 o- s' -0.1143 0.1143 + 2.1 8 o= o= 0.0000 0.0000 + 2.1 8 o= s' -0.1143 0.1143 + 2.0 2 o_1 o_1 0.0000 0.0000 + 2.0 2 o_1 op 0.0000 0.0000 + 2.0 2 o_1 p -0.4933 0.4933 + 2.0 2 o_1 s -0.3386 0.3386 + 2.0 2 o_1 s' -0.3024 0.3024 + 2.0 2 o_1 si -0.5883 0.5883 + 2.0 2 o_1 sp -0.3024 0.3024 + 3.0 10 oas sz -0.1265 0.1265 + 3.0 10 ob sz -0.1392 0.1392 + 2.0 2 op op 0.0000 0.0000 + 2.0 2 op p -0.4933 0.4933 + 2.0 2 op s -0.3386 0.3386 + 2.0 2 op s' -0.3024 0.3024 + 2.0 2 op si -0.5883 0.5883 + 2.0 2 op sp -0.3024 0.3024 + 3.0 10 osh sz -0.1303 0.1303 + 1.0 4 osi sio -0.2200 0.2200 + 3.0 10 oss sz -0.1309 0.1309 + 2.0 2 p p 0.0000 0.0000 + 2.0 2 p s 0.1600 -0.1600 + 2.0 2 p s' 0.2106 -0.2106 + 2.0 2 p s- 0.1824 -0.6824 + 2.0 2 p si -0.1069 0.1069 + 2.0 2 p sp 0.2106 -0.2106 + 2.0 2 s s 0.0000 0.0000 + 2.0 2 s s' 0.0455 -0.0455 + 2.0 2 s si -0.2634 0.2634 + 2.0 2 s sp 0.0455 -0.0455 + 2.0 2 s' s' 0.0000 0.0000 + 2.0 2 s' si -0.3172 0.3172 + 2.0 2 s' sp 0.0000 0.0000 + 2.2 9 si si 0.0000 0.0000 + 2.0 2 si si 0.0000 0.0000 + 2.0 2 si sp 0.3172 -0.3172 + 2.0 2 sp sp 0.0000 0.0000 + + +#quadratic_bond cff91_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!--- --- ----- ----- ------- -------- + 2.0 2 br_ br_ 2.2900 175.6329 + 2.0 2 br_ c'_ 1.8750 228.2808 + 2.0 2 br_ c3m_ 1.9200 223.6000 + 2.0 2 br_ c4m_ 1.9200 223.6000 + 2.0 2 br_ c=_ 1.8800 253.7008 + 2.0 3 br_ c=_1 1.8800 253.7008 + 2.0 3 br_ c=_2 1.8800 253.7008 + 2.0 3 br_ c=_3 1.8800 253.7008 + 2.0 2 br_ c_ 1.9200 223.6000 + 2.0 2 br_ cl_ 2.1320 209.1876 + 2.0 2 br_ cp_ 1.9200 223.6000 + 2.0 2 br_ ct_ 1.8250 268.8528 + 2.0 2 br_ f_ 1.7950 193.5000 + 2.0 2 br_ h_ 1.5080 314.1728 + 2.0 2 br_ i_ 2.4660 165.6156 + 2.0 2 br_ n+_ 1.8370 196.5940 + 2.0 2 br_ n3m_ 1.8370 203.8340 + 2.0 2 br_ n4m_ 1.8370 203.8340 + 2.0 2 br_ n=_ 1.8100 259.1980 + 2.0 3 br_ n=_1 1.8100 259.1980 + 2.0 3 br_ n=_2 1.8100 259.1980 + 2.0 3 br_ n=_3 1.8100 259.1980 + 2.0 2 br_ n_ 1.8100 206.3980 + 2.0 2 br_ na_ 1.8370 203.8340 + 2.0 2 br_ np_ 1.8100 259.1980 + 2.0 2 br_ o'_ 1.7550 233.2954 + 2.0 2 br_ o_ 1.7980 284.7988 + 2.0 2 br_ op_ 1.7550 260.8954 + 2.0 2 br_ p_ 2.1800 183.1472 + 2.0 2 br_ s'_ 2.1450 187.6017 + 2.0 2 br_ s3e_ 2.1750 187.8836 + 2.0 2 br_ s4e_ 2.1750 187.8836 + 2.0 2 br_ s_ 2.1750 187.8836 + 2.0 2 br_ si_ 2.2350 180.2320 + 2.0 2 br_ sp_ 2.1450 172.8017 + 2.0 2 c'_ c'_ 1.5000 266.4000 + 2.0 2 c'_ c3m_ 1.5200 283.0924 + 2.0 2 c'_ c4m_ 1.5200 283.0924 + 2.0 2 c'_ c=_ 1.5000 322.8000 + 2.0 3 c'_ c=_1 1.5000 322.8000 + 2.0 3 c'_ c=_2 1.5000 322.8000 + 2.0 3 c'_ c=_3 1.5000 322.8000 + 2.0 2 c'_ c_ 1.5200 283.0924 + 2.0 2 c'_ cl_ 1.7270 249.8588 + 2.0 2 c'_ cp_ 1.5000 284.3316 + 2.0 2 c'_ ct_ 1.4200 311.1492 + 2.0 2 c'_ f_ 1.3900 217.7092 + 2.0 2 c'_ h_ 1.1050 340.6175 + 2.0 2 c'_ i_ 2.0610 208.6024 + 2.0 2 c'_ n3m_ 1.4460 272.0000 + 2.0 2 c'_ n4m_ 1.4000 332.0000 + 2.0 2 c'_ n=_ 1.4050 296.2996 + 2.0 3 c'_ n=_1 1.4050 296.2996 + 2.0 3 c'_ n=_2 1.4050 296.2996 + 2.0 3 c'_ n=_3 1.4050 296.2996 + 2.0 2 c'_ n_ 1.3600 388.0000 + 2.0 2 c'_ np_ 1.4050 296.2996 + 2.0 2 c'_ o'_ 1.2200 615.3220 + 2.0 2 c'_ o-_ 1.2500 572.8860 + 2.0 2 c'_ o_ 1.3400 400.0000 + 2.0 2 c'_ op_ 1.3500 294.1008 + 2.0 2 c'_ p_ 1.7200 241.3820 + 2.0 2 c'_ s'_ 1.6110 510.2775 + 2.0 2 c'_ s-_ 1.6800 280.3060 + 2.0 2 c'_ s3e_ 1.7700 175.0035 + 2.0 2 c'_ s4e_ 1.7700 175.0035 + 2.0 2 c'_ s_ 1.7700 175.0035 + 2.0 2 c'_ si_ 1.8300 239.3552 + 2.0 2 c'_ sp_ 1.7400 215.3532 + 2.0 2 c3m_ c3m_ 1.5100 322.7158 + 2.0 2 c3m_ c4m_ 1.5260 322.7158 + 2.0 2 c3m_ c=_ 1.5000 322.8000 + 2.0 3 c3m_ c=_1 1.5000 322.8000 + 2.0 3 c3m_ c=_2 1.5000 322.8000 + 2.0 3 c3m_ c=_3 1.5000 322.8000 + 2.0 2 c3m_ c_ 1.5260 322.7158 + 2.0 2 c3m_ cl_ 1.7610 314.0000 + 2.0 2 c3m_ cp_ 1.5100 283.0924 + 2.0 2 c3m_ ct_ 1.4000 340.0000 + 2.0 2 c3m_ f_ 1.3630 496.0000 + 2.0 2 c3m_ h_ 1.1050 340.6175 + 2.0 2 c3m_ i_ 2.1200 200.0000 + 2.0 2 c3m_ n+_ 1.4620 270.8836 + 2.0 2 c3m_ n3m_ 1.4850 356.5988 + 2.0 2 c3m_ n4m_ 1.4700 356.5988 + 2.0 2 c3m_ n=_ 1.4750 336.8000 + 2.0 3 c3m_ n=_1 1.4750 336.8000 + 2.0 3 c3m_ n=_2 1.4750 336.8000 + 2.0 3 c3m_ n=_3 1.4750 336.8000 + 2.0 2 c3m_ n_ 1.4600 377.5752 + 2.0 2 c3m_ na_ 1.4700 356.5988 + 2.0 2 c3m_ np_ 1.4750 336.8000 + 2.0 2 c3m_ o'_ 1.3800 318.9484 + 2.0 2 c3m_ o3e_ 1.4340 273.2000 + 2.0 2 c3m_ o4e_ 1.4250 273.2000 + 2.0 2 c3m_ o_ 1.4250 273.2000 + 2.0 2 c3m_ op_ 1.3800 346.5484 + 2.0 2 c3m_ p_ 1.7500 249.1344 + 2.0 2 c3m_ s'_ 1.7700 257.3324 + 2.0 2 c3m_ s3e_ 1.8000 228.0000 + 2.0 2 c3m_ s4e_ 1.8000 228.0000 + 2.0 2 c3m_ s_ 1.8000 228.0000 + 2.0 2 c3m_ si_ 1.8090 238.0000 + 2.0 2 c3m_ sp_ 1.7700 242.5324 + 2.0 2 c4m_ c4m_ 1.5520 322.7158 + 2.0 2 c4m_ c=_ 1.5000 322.8000 + 2.0 3 c4m_ c=_1 1.5000 322.8000 + 2.0 3 c4m_ c=_2 1.5000 322.8000 + 2.0 3 c4m_ c=_3 1.5000 322.8000 + 2.0 2 c4m_ c_ 1.5260 322.7158 + 2.0 2 c4m_ cl_ 1.7610 314.0000 + 2.0 2 c4m_ cp_ 1.5100 283.0924 + 2.0 2 c4m_ ct_ 1.4000 340.0000 + 2.0 2 c4m_ f_ 1.3630 496.0000 + 2.0 2 c4m_ h_ 1.1050 340.6175 + 2.0 2 c4m_ i_ 2.1200 200.0000 + 2.0 2 c4m_ n+_ 1.4620 270.8836 + 2.0 2 c4m_ n3m_ 1.4700 356.5988 + 2.0 2 c4m_ n4m_ 1.4670 356.5988 + 2.0 2 c4m_ n=_ 1.4750 336.8000 + 2.0 3 c4m_ n=_1 1.4750 336.8000 + 2.0 3 c4m_ n=_2 1.4750 336.8000 + 2.0 3 c4m_ n=_3 1.4750 336.8000 + 2.0 2 c4m_ n_ 1.4600 377.5752 + 2.0 2 c4m_ na_ 1.4700 356.5988 + 2.0 2 c4m_ np_ 1.4750 336.8000 + 2.0 2 c4m_ o'_ 1.3800 318.9484 + 2.0 2 c4m_ o3e_ 1.4250 273.2000 + 2.0 2 c4m_ o4e_ 1.4462 273.2000 + 2.0 2 c4m_ o_ 1.4250 273.2000 + 2.0 2 c4m_ op_ 1.3800 346.5484 + 2.0 2 c4m_ p_ 1.7500 249.1344 + 2.0 2 c4m_ s'_ 1.7700 257.3324 + 2.0 2 c4m_ s3e_ 1.8000 228.0000 + 2.0 2 c4m_ s4e_ 1.8470 228.0000 + 2.0 2 c4m_ s_ 1.8000 228.0000 + 2.0 2 c4m_ si_ 1.8090 238.0000 + 2.0 2 c4m_ sp_ 1.7700 242.5324 + 2.0 2 c=_ c=_ 1.3300 655.2000 + 2.0 2 c=_ c_ 1.5000 322.8000 + 2.0 2 c=_ cl_ 1.7320 278.5132 + 2.0 2 c=_ cp_ 1.5000 322.8000 + 2.0 2 c=_ ct_ 1.4250 337.6424 + 2.0 2 c=_ f_ 1.3950 285.1320 + 2.0 2 c=_ h_ 1.0900 361.6000 + 2.0 2 c=_ i_ 2.0660 233.4432 + 2.0 2 c=_ n3m_ 1.4370 273.7168 + 2.0 2 c=_ n4m_ 1.4370 273.7168 + 2.0 2 c=_ n=_ 1.2600 560.0000 + 2.0 2 c=_ n_ 1.4100 279.0740 + 2.0 2 c=_ na_ 1.4370 273.7168 + 2.0 2 c=_ np_ 1.4100 331.8740 + 2.0 2 c=_ o'_ 1.3550 312.9116 + 2.0 2 c=_ o_ 1.3680 355.1988 + 2.0 2 c=_ op_ 1.3550 340.5116 + 2.0 2 c=_ p_ 1.7250 250.9988 + 2.0 2 c=_ s'_ 1.7450 255.7880 + 2.0 2 c=_ s3e_ 1.7750 254.9440 + 2.0 2 c=_ s4e_ 1.7750 254.9440 + 2.0 2 c=_ s_ 1.7750 254.9440 + 2.0 2 c=_ si_ 1.8350 241.0424 + 2.0 2 c=_ sp_ 1.7450 240.9880 + 2.0 3 c=_1 c=_1 1.4800 320.0000 + 2.0 3 c=_1 c=_2 1.4800 320.0000 + 2.0 3 c=_1 c=_3 1.3300 655.2000 + 2.0 3 c=_1 c_ 1.5000 322.8000 + 2.0 3 c=_1 cl_ 1.7320 278.5132 + 2.0 3 c=_1 cp_ 1.5000 322.8000 + 2.0 3 c=_1 ct_ 1.4250 337.6424 + 2.0 3 c=_1 f_ 1.3950 285.1320 + 2.0 3 c=_1 h_ 1.0900 361.6000 + 2.0 3 c=_1 i_ 2.0660 233.4432 + 2.0 3 c=_1 n3m_ 1.4370 273.7168 + 2.0 3 c=_1 n4m_ 1.4370 273.7168 + 2.0 3 c=_1 n=_1 1.4100 331.8740 + 2.0 3 c=_1 n=_2 1.4100 331.8740 + 2.0 3 c=_1 n=_3 1.2600 560.0000 + 2.0 3 c=_1 n_ 1.4100 279.0740 + 2.0 3 c=_1 na_ 1.4370 273.7168 + 2.0 3 c=_1 np_ 1.4100 331.8740 + 2.0 3 c=_1 o'_ 1.3550 312.9116 + 2.0 3 c=_1 o_ 1.3680 355.1988 + 2.0 3 c=_1 op_ 1.3550 340.5116 + 2.0 3 c=_1 p_ 1.7250 250.9988 + 2.0 3 c=_1 s'_ 1.7450 255.7880 + 2.0 3 c=_1 s3e_ 1.7750 254.9440 + 2.0 3 c=_1 s4e_ 1.7750 254.9440 + 2.0 3 c=_1 s_ 1.7750 254.9440 + 2.0 3 c=_1 si_ 1.8350 241.0424 + 2.0 3 c=_1 sp_ 1.7450 240.9880 + 2.0 3 c=_2 c=_2 1.4100 480.0000 + 2.0 3 c=_2 c=_3 1.4800 320.0000 + 2.0 3 c=_2 c_ 1.5000 322.8000 + 2.0 3 c=_2 cl_ 1.7320 278.5132 + 2.0 3 c=_2 cp_ 1.5000 322.8000 + 2.0 3 c=_2 ct_ 1.4250 337.6424 + 2.0 3 c=_2 f_ 1.3950 285.1320 + 2.0 3 c=_2 h_ 1.0900 361.6000 + 2.0 3 c=_2 i_ 2.0660 233.4432 + 2.0 3 c=_2 n3m_ 1.4370 273.7168 + 2.0 3 c=_2 n4m_ 1.4370 273.7168 + 2.0 3 c=_2 n=_1 1.4100 331.8740 + 2.0 3 c=_2 n=_2 1.3430 493.5268 + 2.0 3 c=_2 n=_3 1.4100 331.8740 + 2.0 3 c=_2 n_ 1.4100 279.0740 + 2.0 3 c=_2 na_ 1.4370 273.7168 + 2.0 3 c=_2 np_ 1.4100 331.8740 + 2.0 3 c=_2 o'_ 1.3550 312.9116 + 2.0 3 c=_2 o_ 1.3680 355.1988 + 2.0 3 c=_2 op_ 1.3550 340.5116 + 2.0 3 c=_2 p_ 1.7250 250.9988 + 2.0 3 c=_2 s'_ 1.7450 255.7880 + 2.0 3 c=_2 s3e_ 1.7750 254.9440 + 2.0 3 c=_2 s4e_ 1.7750 254.9440 + 2.0 3 c=_2 s_ 1.7750 254.9440 + 2.0 3 c=_2 si_ 1.8350 241.0424 + 2.0 3 c=_2 sp_ 1.7450 240.9880 + 2.0 3 c=_3 c=_3 1.3300 655.2000 + 2.0 3 c=_3 c_ 1.5000 322.8000 + 2.0 3 c=_3 cl_ 1.7320 278.5132 + 2.0 3 c=_3 cp_ 1.5000 322.8000 + 2.0 3 c=_3 ct_ 1.4250 337.6424 + 2.0 3 c=_3 f_ 1.3950 285.1320 + 2.0 3 c=_3 h_ 1.0900 361.6000 + 2.0 3 c=_3 i_ 2.0660 233.4432 + 2.0 3 c=_3 n3m_ 1.4370 273.7168 + 2.0 3 c=_3 n4m_ 1.4370 273.7168 + 2.0 3 c=_3 n=_1 1.2600 560.0000 + 2.0 3 c=_3 n=_2 1.4100 331.8740 + 2.0 3 c=_3 n=_3 1.2600 560.0000 + 2.0 3 c=_3 n_ 1.4100 279.0740 + 2.0 3 c=_3 na_ 1.4370 273.7168 + 2.0 3 c=_3 np_ 1.4100 331.8740 + 2.0 3 c=_3 o'_ 1.3550 312.9116 + 2.0 3 c=_3 o_ 1.3680 355.1988 + 2.0 3 c=_3 op_ 1.3550 340.5116 + 2.0 3 c=_3 p_ 1.7250 250.9988 + 2.0 3 c=_3 s'_ 1.7450 255.7880 + 2.0 3 c=_3 s3e_ 1.7750 254.9440 + 2.0 3 c=_3 s4e_ 1.7750 254.9440 + 2.0 3 c=_3 s_ 1.7750 254.9440 + 2.0 3 c=_3 si_ 1.8350 241.0424 + 2.0 3 c=_3 sp_ 1.7450 240.9880 + 2.0 2 c_ c_ 1.5260 322.7158 + 2.0 2 c_ cl_ 1.7610 314.0000 + 2.0 2 c_ cp_ 1.5100 283.0924 + 2.0 2 c_ ct_ 1.4000 340.0000 + 2.0 2 c_ f_ 1.3630 496.0000 + 2.0 2 c_ h_ 1.1050 340.6175 + 2.0 2 c_ i_ 2.1200 200.0000 + 2.0 2 c_ n+_ 1.4620 270.8836 + 2.0 2 c_ n3m_ 1.4700 356.5988 + 2.0 2 c_ n4m_ 1.4700 356.5988 + 2.0 2 c_ n=_ 1.4750 336.8000 + 2.0 3 c_ n=_1 1.4750 336.8000 + 2.0 3 c_ n=_2 1.4750 336.8000 + 2.0 3 c_ n=_3 1.4750 336.8000 + 2.0 2 c_ n_ 1.4600 377.5752 + 2.0 2 c_ na_ 1.4700 356.5988 + 2.0 2 c_ np_ 1.4750 336.8000 + 2.0 2 c_ o'_ 1.3800 318.9484 + 2.0 2 c_ o_ 1.4250 273.2000 + 2.0 2 c_ op_ 1.3800 346.5484 + 2.0 2 c_ p_ 1.7500 249.1344 + 2.0 2 c_ s'_ 1.7700 257.3324 + 2.0 2 c_ s_ 1.8000 228.0000 + 2.0 2 c_ si_ 1.8090 238.0000 + 2.0 2 c_ sp_ 1.7700 242.5324 + 2.0 2 ci_ ci_ 1.3900 280.0000 + 2.0 2 ci_ h_ 1.0800 363.4164 + 2.0 2 ci_ ni_ 1.3800 320.0000 + 2.0 2 cl_ cl_ 1.9880 236.5339 + 2.0 2 cl_ cp_ 1.7610 314.0000 + 2.0 2 cl_ ct_ 1.6770 292.1952 + 2.0 2 cl_ f_ 1.6470 207.1180 + 2.0 2 cl_ h_ 1.3600 345.9024 + 2.0 2 cl_ i_ 2.3180 189.3396 + 2.0 2 cl_ n+_ 1.6890 217.7248 + 2.0 2 cl_ n3m_ 1.6890 226.4260 + 2.0 2 cl_ n4m_ 1.6890 226.4260 + 2.0 2 cl_ n=_ 1.6620 280.3604 + 2.0 3 cl_ n=_1 1.6620 280.3604 + 2.0 3 cl_ n=_2 1.6620 280.3604 + 2.0 3 cl_ n=_3 1.6620 280.3604 + 2.0 2 cl_ n_ 1.6620 227.5604 + 2.0 2 cl_ na_ 1.6890 226.4260 + 2.0 2 cl_ np_ 1.6620 280.3604 + 2.0 2 cl_ o'_ 1.6070 251.7939 + 2.0 2 cl_ o_ 1.6500 307.0632 + 2.0 2 cl_ op_ 1.6070 279.3939 + 2.0 2 cl_ p_ 2.0430 208.8228 + 2.0 2 cl_ s'_ 1.9970 211.1368 + 2.0 2 cl_ s3e_ 2.0270 212.0812 + 2.0 2 cl_ s4e_ 2.0270 212.0812 + 2.0 2 cl_ s_ 2.0270 212.0812 + 2.0 2 cl_ si_ 2.0870 207.9748 + 2.0 2 cl_ sp_ 1.9970 196.3368 + 2.0 2 cp_ cp_ 1.3900 480.0000 + 2.0 2 cp_ ct_ 1.4000 321.6716 + 2.0 2 cp_ f_ 1.3630 496.0000 + 2.0 2 cp_ h_ 1.0800 363.4164 + 2.0 2 cp_ i_ 2.0410 217.4512 + 2.0 2 cp_ n+_ 1.4120 251.3344 + 2.0 2 cp_ n3m_ 1.4200 280.0000 + 2.0 2 cp_ n4m_ 1.4200 280.0000 + 2.0 2 cp_ n=_ 1.3850 316.0380 + 2.0 3 cp_ n=_1 1.3850 316.0380 + 2.0 3 cp_ n=_2 1.3850 316.0380 + 2.0 3 cp_ n=_3 1.3850 316.0380 + 2.0 2 cp_ n_ 1.4200 280.0000 + 2.0 2 cp_ na_ 1.4120 257.7752 + 2.0 2 cp_ np_ 1.3500 440.0000 + 2.0 2 cp_ o'_ 1.3300 297.4852 + 2.0 2 cp_ o_ 1.3700 384.0000 + 2.0 2 cp_ op_ 1.3700 420.0000 + 2.0 2 cp_ p_ 1.7000 235.0428 + 2.0 2 cp_ s'_ 1.7200 239.8024 + 2.0 2 cp_ s3e 1.7300 228.0000 + 2.0 2 cp_ s4e 1.7300 228.0000 + 2.0 2 cp_ s_ 1.7300 228.0000 + 2.0 2 cp_ si_ 1.8100 225.1676 + 2.0 2 cp_ sp_ 1.7106 320.0000 + 2.0 2 cr_ n=_ 1.2600 560.0000 + 2.0 3 cr_ n=_1 1.2600 560.0000 + 2.0 3 cr_ n=_2 1.2600 560.0000 + 2.0 3 cr_ n=_3 1.2600 560.0000 + 2.0 2 cr_ n_ 1.3200 388.0000 + 2.0 2 ct_ ct_ 1.2040 800.0000 + 2.0 2 ct_ f_ 1.3400 278.3932 + 2.0 2 ct_ h_ 1.0530 316.9016 + 2.0 2 ct_ i_ 2.0110 248.9268 + 2.0 2 ct_ n+_ 1.3820 278.3768 + 2.0 2 ct_ n3m_ 1.3820 286.8096 + 2.0 2 ct_ n4m_ 1.3820 286.8096 + 2.0 2 ct_ n=_ 1.3550 342.2448 + 2.0 3 ct_ n=_1 1.3550 342.2448 + 2.0 3 ct_ n=_2 1.3550 342.2448 + 2.0 3 ct_ n=_3 1.3550 342.2448 + 2.0 2 ct_ n_ 1.3550 289.4448 + 2.0 2 ct_ na_ 1.3820 286.8096 + 2.0 2 ct_ nt_ 1.1580 880.0000 + 2.0 2 ct_ o'_ 1.3000 318.8680 + 2.0 2 ct_ o_ 1.3130 367.8164 + 2.0 2 ct_ op_ 1.3000 346.4680 + 2.0 2 ct_ p_ 1.6700 273.4668 + 2.0 2 ct_ s'_ 1.6900 270.8344 + 2.0 2 ct_ s3e_ 1.7200 271.4328 + 2.0 2 ct_ s4e_ 1.7200 271.4328 + 2.0 2 ct_ s_ 1.7200 271.4328 + 2.0 2 ct_ si_ 1.7800 267.2964 + 2.0 2 ct_ sp_ 1.6900 256.0344 + 2.0 2 d_ d_ 0.7416 398.2392 + 2.0 2 f_ f_ 1.4170 259.0683 + 2.0 2 f_ h_ 1.0230 520.7304 + 2.0 2 f_ i_ 1.9810 174.1664 + 2.0 2 f_ n+_ 1.3520 178.0372 + 2.0 2 f_ n3m_ 1.3520 200.9852 + 2.0 2 f_ n4m_ 1.3520 200.9852 + 2.0 2 f_ n=_ 1.3250 242.1856 + 2.0 3 f_ n=_1 1.3250 242.1856 + 2.0 3 f_ n=_2 1.3250 242.1856 + 2.0 3 f_ n=_3 1.3250 242.1856 + 2.0 2 f_ n_ 1.3250 189.3856 + 2.0 2 f_ na_ 1.3520 200.9852 + 2.0 2 f_ np_ 1.3250 242.1856 + 2.0 2 f_ o'_ 1.2700 204.0505 + 2.0 2 f_ o_ 1.4180 224.0000 + 2.0 2 f_ op_ 1.2700 231.6505 + 2.0 2 f_ p_ 1.5400 230.3664 + 2.0 2 f_ s'_ 1.6600 195.3021 + 2.0 2 f_ s3e_ 1.6900 204.8184 + 2.0 2 f_ s4e_ 1.6900 204.8184 + 2.0 2 f_ s_ 1.6900 204.8184 + 2.0 2 f_ si_ 1.5870 297.3400 + 2.0 2 f_ sp_ 1.6600 180.5021 + 2.0 2 h_ h_ 0.7461 398.7301 + 2.0 2 h_ i_ 1.6940 292.0432 + 2.0 2 h_ n+_ 1.0650 461.1848 + 2.0 2 h_ n3m_ 1.0260 457.4592 + 2.0 2 h_ n4m_ 1.0260 457.4592 + 2.0 2 h_ n=_ 1.0380 551.2061 + 2.0 3 h_ n=_1 1.0380 551.2061 + 2.0 3 h_ n=_2 1.0380 551.2061 + 2.0 3 h_ n=_3 1.0380 551.2061 + 2.0 2 h_ n_ 1.0260 483.4512 + 2.0 2 h_ na_ 1.0260 457.4592 + 2.0 2 h_ np_ 1.0260 483.4512 + 2.0 2 h_ o'_ 0.9830 458.4610 + 2.0 2 h_ o_ 0.9600 493.8480 + 2.0 2 h_ op_ 0.9830 486.0610 + 2.0 2 h_ p_ 1.4300 224.0000 + 2.0 2 h_ s'_ 1.3730 316.8138 + 2.0 2 h_ s3e_ 1.3300 274.1288 + 2.0 2 h_ s4e_ 1.3300 274.1288 + 2.0 2 h_ s_ 1.3300 274.1288 + 2.0 2 h_ si_ 1.4630 288.3168 + 2.0 2 h_ sp_ 1.3730 236.5449 + 2.0 2 i_ i_ 2.6620 123.2110 + 2.0 2 i_ n+_ 2.0230 177.2764 + 2.0 2 i_ n3m_ 2.0230 184.0104 + 2.0 2 i_ n4m_ 2.0230 184.0104 + 2.0 2 i_ n=_ 1.9960 239.4972 + 2.0 3 i_ n=_1 1.9960 239.4972 + 2.0 3 i_ n=_2 1.9960 239.4972 + 2.0 3 i_ n=_3 1.9960 239.4972 + 2.0 2 i_ n_ 1.9960 186.6972 + 2.0 2 i_ na_ 2.0230 184.0104 + 2.0 2 i_ np_ 1.9960 239.4972 + 2.0 2 i_ o'_ 1.9410 213.2317 + 2.0 2 i_ o_ 1.9840 264.9868 + 2.0 2 i_ op_ 1.9410 240.8317 + 2.0 2 i_ p_ 2.3110 162.7080 + 2.0 2 i_ s'_ 2.3310 167.6272 + 2.0 2 i_ s3e_ 2.3610 167.7624 + 2.0 2 i_ s4e_ 2.3610 167.7624 + 2.0 2 i_ s_ 2.3610 167.7624 + 2.0 2 i_ si_ 2.4210 158.9664 + 2.0 2 i_ sp_ 2.3310 152.8272 + 2.0 2 n+_ n+_ 1.3940 193.5604 + 2.0 2 n+_ n3m_ 1.3940 211.1592 + 2.0 2 n+_ n4m_ 1.3940 211.1592 + 2.0 2 n+_ n=_ 1.3670 263.4360 + 2.0 3 n+_ n=_1 1.3670 263.4360 + 2.0 3 n+_ n=_2 1.3670 263.4360 + 2.0 3 n+_ n=_3 1.3670 263.4360 + 2.0 2 n+_ n_ 1.3670 210.6360 + 2.0 2 n+_ na_ 1.3940 211.1592 + 2.0 2 n+_ np_ 1.3670 263.4360 + 2.0 2 n+_ o'_ 1.3120 234.1060 + 2.0 2 n+_ o_ 1.3250 291.0020 + 2.0 2 n+_ op_ 1.3120 261.7060 + 2.0 2 n+_ p_ 1.6820 209.1536 + 2.0 2 n+_ s'_ 1.7020 198.0952 + 2.0 2 n+_ s_ 1.7320 200.1168 + 2.0 2 n+_ si_ 1.7920 206.9412 + 2.0 2 n+_ sp_ 1.7020 183.2952 + 2.0 2 n3m_ n3m_ 1.3940 220.8000 + 2.0 2 n3m_ n4m_ 1.3940 220.8000 + 2.0 2 n3m_ n=_ 1.3670 274.4968 + 2.0 3 n3m_ n=_1 1.3670 274.4968 + 2.0 3 n3m_ n=_2 1.3670 274.4968 + 2.0 3 n3m_ n=_3 1.3670 274.4968 + 2.0 2 n3m_ n_ 1.3670 221.6968 + 2.0 2 n3m_ na_ 1.3940 220.8000 + 2.0 2 n3m_ np_ 1.3670 274.4968 + 2.0 2 n3m_ o'_ 1.3120 246.5760 + 2.0 2 n3m_ o_ 1.3250 301.3500 + 2.0 2 n3m_ op_ 1.3120 274.1760 + 2.0 2 n3m_ p_ 1.6820 210.5400 + 2.0 2 n3m_ s'_ 1.7020 205.7752 + 2.0 2 n3m_ s3e_ 1.7320 206.9404 + 2.0 2 n3m_ s4e_ 1.7320 206.9404 + 2.0 2 n3m_ s_ 1.7320 206.9404 + 2.0 2 n3m_ si_ 1.7920 204.4236 + 2.0 2 n3m_ sp_ 1.7020 190.9752 + 2.0 2 n4m_ n4m_ 1.3940 220.8000 + 2.0 2 n4m_ n=_ 1.3670 274.4968 + 2.0 3 n4m_ n=_1 1.3670 274.4968 + 2.0 3 n4m_ n=_2 1.3670 274.4968 + 2.0 3 n4m_ n=_3 1.3670 274.4968 + 2.0 2 n4m_ n_ 1.3670 221.6968 + 2.0 2 n4m_ na_ 1.3940 220.8000 + 2.0 2 n4m_ np_ 1.3670 274.4968 + 2.0 2 n4m_ o'_ 1.3120 246.5760 + 2.0 2 n4m_ o_ 1.3250 301.3500 + 2.0 2 n4m_ op_ 1.3120 274.1760 + 2.0 2 n4m_ p_ 1.6820 210.5400 + 2.0 2 n4m_ s'_ 1.7020 205.7752 + 2.0 2 n4m_ s3e_ 1.7320 206.9404 + 2.0 2 n4m_ s4e_ 1.7320 206.9404 + 2.0 2 n4m_ s_ 1.7320 206.9404 + 2.0 2 n4m_ si_ 1.7920 204.4236 + 2.0 2 n4m_ sp_ 1.7020 190.9752 + 2.0 2 n=_ n=_ 1.2100 651.2000 + 2.0 2 n=_ n_ 1.3400 272.8000 + 2.0 2 n=_ na_ 1.3670 274.4968 + 2.0 2 n=_ np_ 1.3400 325.6000 + 2.0 2 n=_ o'_ 1.1600 575.8720 + 2.0 2 n=_ o_ 1.2980 354.0632 + 2.0 2 n=_ op_ 1.2850 319.9080 + 2.0 2 n=_ p_ 1.6550 272.7524 + 2.0 2 n=_ s'_ 1.5900 489.2400 + 2.0 2 n=_ s3e_ 1.7050 263.4208 + 2.0 2 n=_ s4e_ 1.7050 263.4208 + 2.0 2 n=_ s_ 1.7050 263.4208 + 2.0 2 n=_ si_ 1.7650 269.6064 + 2.0 2 n=_ sp_ 1.6750 246.2844 + 2.0 3 n=_1 n=_1 1.3400 325.6000 + 2.0 3 n=_1 n=_2 1.3400 325.6000 + 2.0 3 n=_1 n=_3 1.2100 651.2000 + 2.0 3 n=_1 n_ 1.3400 272.8000 + 2.0 3 n=_1 na_ 1.3670 274.4968 + 2.0 3 n=_1 np_ 1.3400 325.6000 + 2.0 3 n=_1 o'_ 1.2850 292.3080 + 2.0 3 n=_1 o_ 1.2980 354.0632 + 2.0 3 n=_1 op_ 1.2850 319.9080 + 2.0 3 n=_1 p_ 1.6550 272.7524 + 2.0 3 n=_1 s'_ 1.6750 261.0844 + 2.0 3 n=_1 s3e_ 1.7050 263.4208 + 2.0 3 n=_1 s4e_ 1.7050 263.4208 + 2.0 3 n=_1 s_ 1.7050 263.4208 + 2.0 3 n=_1 si_ 1.7650 269.6064 + 2.0 3 n=_1 sp_ 1.6750 246.2844 + 2.0 3 n=_2 n=_2 1.2760 488.0000 + 2.0 2 n=_2 n=_3 1.3400 325.6000 + 2.0 3 n=_2 n_ 1.3400 272.8000 + 2.0 3 n=_2 na_ 1.3670 274.4968 + 2.0 3 n=_2 np_ 1.3400 325.6000 + 2.0 3 n=_2 o'_ 1.2225 434.0900 + 2.0 3 n=_2 o_ 1.2980 354.0632 + 2.0 3 n=_2 op_ 1.2850 319.9080 + 2.0 3 n=_2 p_ 1.6550 272.7524 + 2.0 3 n=_2 s'_ 1.6325 375.1624 + 2.0 3 n=_2 s3e_ 1.7050 263.4208 + 2.0 3 n=_2 s4e_ 1.7050 263.4208 + 2.0 3 n=_2 s_ 1.7050 263.4208 + 2.0 3 n=_2 si_ 1.7650 269.6064 + 2.0 3 n=_2 sp_ 1.6750 246.2844 + 2.0 3 n=_3 n=_3 1.2100 651.2000 + 2.0 3 n=_3 n_ 1.3400 272.8000 + 2.0 3 n=_3 na_ 1.3670 274.4968 + 2.0 3 n=_3 np_ 1.3400 325.6000 + 2.0 3 n=_3 o'_ 1.1600 575.8720 + 2.0 3 n=_3 o_ 1.2980 354.0632 + 2.0 3 n=_3 op_ 1.2850 319.9080 + 2.0 3 n=_3 p_ 1.6550 272.7524 + 2.0 3 n=_3 s'_ 1.5900 489.2400 + 2.0 3 n=_3 s3e_ 1.7050 263.4208 + 2.0 3 n=_3 s4e_ 1.7050 263.4208 + 2.0 2 n=_3 s_ 1.7050 263.4208 + 2.0 3 n=_3 si_ 1.7650 269.6064 + 2.0 2 n=_3 sp_ 1.6750 246.2844 + 2.0 2 n_ n_ 1.3400 220.0000 + 2.0 2 n_ na_ 1.3670 221.6968 + 2.0 2 n_ np_ 1.3400 272.8000 + 2.0 2 n_ o'_ 1.2850 239.5080 + 2.0 2 n_ o_ 1.2980 301.2632 + 2.0 2 n_ op_ 1.2850 267.1080 + 2.0 2 n_ p_ 1.6550 219.9524 + 2.0 2 n_ s'_ 1.6750 208.2844 + 2.0 2 n_ s3e_ 1.7050 210.6208 + 2.0 2 n_ s4e_ 1.7050 210.6208 + 2.0 2 n_ s_ 1.7050 210.6208 + 2.0 2 n_ si_ 1.7650 216.8064 + 2.0 2 n_ sp_ 1.6750 193.4844 + 2.0 2 na_ na_ 1.3940 220.8000 + 2.0 2 na_ np_ 1.3670 274.4968 + 2.0 2 na_ o'_ 1.3120 246.5760 + 2.0 2 na_ o_ 1.3250 301.3500 + 2.0 2 na_ op_ 1.3120 274.1760 + 2.0 2 na_ p_ 1.6820 210.5400 + 2.0 2 na_ s'_ 1.7020 205.7752 + 2.0 2 na_ s3e_ 1.7320 206.9404 + 2.0 2 na_ s4e_ 1.7320 206.9404 + 2.0 2 na_ s_ 1.7320 206.9404 + 2.0 2 na_ si_ 1.7920 204.4236 + 2.0 2 na_ sp_ 1.7020 190.9752 + 2.0 2 np_ np_ 1.3400 408.0000 + 2.0 2 np_ o'_ 1.2850 292.3080 + 2.0 2 np_ o_ 1.2980 354.0632 + 2.0 2 np_ op_ 1.2850 319.9080 + 2.0 2 np_ p_ 1.6550 272.7524 + 2.0 2 np_ s'_ 1.6750 261.0844 + 2.0 2 np_ s3e_ 1.7050 263.4208 + 2.0 2 np_ s4e_ 1.7050 263.4208 + 2.0 2 np_ s_ 1.7050 263.4208 + 2.0 2 np_ si_ 1.7650 269.6064 + 2.0 2 np_ sp_ 1.6750 246.2844 + 2.0 2 nt_ nt_ 1.0976 1632.4955 + 2.0 2 nz_ nz_ 1.0976 1632.4955 + 2.0 2 o'_ o'_ 1.1100 484.8000 + 2.0 2 o'_ o_ 1.2430 323.1720 + 2.0 2 o'_ op_ 1.2300 272.4000 + 2.0 2 o'_ p_ 1.4800 524.0000 + 2.0 2 o'_ s'_ 1.5400 421.5188 + 2.0 2 o'_ s3e_ 1.6500 239.5744 + 2.0 2 o'_ s4e_ 1.6500 239.5744 + 2.0 2 o'_ s_ 1.5900 360.4188 + 2.0 2 o'_ si_ 1.6500 454.7464 + 2.0 2 o'_ sp_ 1.5600 341.2736 + 2.0 2 o-_ p_ 1.4800 428.0000 + 2.0 2 o_ o_ 1.2080 833.6868 + 2.0 2 o_ op_ 1.2430 350.7720 + 2.0 2 o_ p_ 1.6100 245.2000 + 4.0 13 o p 1.6100 245.2000 + 2.0 2 o_ s'_ 1.6330 286.7584 + 2.0 2 o_ s3e_ 1.6930 288.0848 + 2.0 2 o_ s4e_ 1.6930 288.0848 + 2.0 2 o_ s_ 1.6930 288.0848 + 2.0 2 o_ si_ 1.6650 392.8000 + 2.0 2 o_ sp_ 1.6330 271.9584 + 2.0 2 op_ op_ 1.2300 300.0000 + 2.0 2 op_ p_ 1.6300 286.0904 + 2.0 2 op_ s'_ 1.6200 262.9744 + 2.0 2 op_ s3e_ 1.6800 266.7748 + 2.0 2 op_ s4e_ 1.6800 266.7748 + 2.0 2 op_ s_ 1.6800 266.7748 + 2.0 2 op_ si 1.5870 292.2400 + 2.0 2 op_ sp_ 1.6500 247.8440 + 2.0 2 p_ p_ 1.9700 176.0000 + 2.0 2 p_ s'_ 1.9700 255.2524 + 2.0 2 p_ s-_ 1.9800 210.9800 + 2.0 2 p_ s3e_ 2.0200 186.8792 + 2.0 2 p_ s4e_ 2.0200 186.8792 + 2.0 2 p_ s_ 2.0200 186.8792 + 2.0 2 p_ si_ 1.9170 168.2072 + 2.0 2 p_ sp_ 1.9900 175.1796 + 2.0 2 s'_ s'_ 1.9700 320.0000 + 2.0 2 s'_ s3e_ 2.0400 189.9260 + 2.0 2 s'_ s4e_ 2.0400 189.9260 + 2.0 2 s'_ s_ 2.0400 189.9260 + 2.0 2 s'_ si_ 2.0800 247.5744 + 2.0 2 s'_ sp_ 1.9900 240.0000 + 2.0 2 s3e_ s3e_ 2.0000 180.0000 + 2.0 2 s3e_ s4e_ 2.0000 180.0000 + 2.0 2 s3e_ s_ 2.1000 160.0000 + 2.0 2 s3e_ si_ 2.1300 177.2928 + 2.0 2 s3e_ sp_ 2.0400 175.1260 + 2.0 2 s4e_ s4e_ 2.0000 180.0000 + 2.0 2 s4e_ s_ 2.1000 160.0000 + 2.0 2 s4e_ si_ 2.1300 177.2928 + 2.0 2 s4e_ sp_ 2.0400 175.1260 + 2.0 2 s_ s_ 2.0547 180.0000 + 2.0 2 s_ si_ 2.1300 177.2928 + 2.0 2 s_ sp_ 2.0400 175.1260 + 2.0 2 si_ si_ 2.1900 144.0000 + 2.0 2 si_ sp_ 2.1000 167.4260 + 2.0 2 sp_ sp_ 2.0100 160.0000 + + +#quartic_bond cff91 + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!--- --- ----- ----- ------- -------- -------- -------- + 3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600 + 3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000 + 3.0 10 az ob 2.2643 131.8700 462.6760 650.2020 + 2.1 8 br c 1.9390 151.1370 0.0000 0.0000 + 2.1 8 c c 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c c 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200 + 1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971 + 1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971 + 1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971 + 2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300 + 1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000 + 2.1 8 c cl 1.7900 194.3190 0.0000 0.0000 + 1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628 + 2.1 8 c f 1.3900 403.0320 0.0000 0.0000 + 2.1 8 c h 1.1010 345.0000 -691.8900 844.6000 + 1.0 1 c h 1.1010 341.0000 -691.8900 844.6000 + 1.0 1 c n 1.4520 327.1657 -547.8990 526.5000 + 1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900 + 1.1 1 c n= 1.4750 336.0000 0.0000 0.0000 + 1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000 + 1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000 + 2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143 + 1.0 1 c na 1.4570 365.8052 -699.6368 998.4842 + 1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300 + 1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142 + 2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333 + 2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333 + 2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333 + 1.0 1 c s 1.8230 225.2768 -327.7057 488.9722 + 2.2 9 c si 1.8995 189.6536 -279.4210 307.5135 + 1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328 + 1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000 + 1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500 + 1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000 + 1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415 + 3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282 + 1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415 + 1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415 + 3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601 + 1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621 + 3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459 + 3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039 + 1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621 + 3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282 + 3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601 + 1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621 + 2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000 + 2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000 + 2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362 + 2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828 + 2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311 + 2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362 + 1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003 + 1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810 + 2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418 + 1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231 + 2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659 + 1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600 + 2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319 + 2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418 + 2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824 + 2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812 + 3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844 + 2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345 + 2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640 + 1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345 + 2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173 + 2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151 + 2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242 + 1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909 + 1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671 + 1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134 + 1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655 + 2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442 + 1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090 + 2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442 + 3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157 + 2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659 + 1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498 + 1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000 + 1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000 + 1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000 + 1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000 + 2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824 + 2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812 + 1.0 4 f f 1.4200 330.3795 -647.0052 760.1593 + 1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593 + 3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185 + 2.1 8 h h 0.7414 414.0000 0.0000 0.0000 + 3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456 + 1.0 1 h s 1.3261 275.1123 -531.3181 562.9630 + 2.2 9 h si 1.4783 202.7798 -305.3603 280.2685 + 1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998 + 1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570 + 3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081 + 1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056 + 1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262 + 1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647 + 1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000 + 1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658 + 1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200 + 1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446 + 1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000 + 3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700 + 1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262 + 2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290 + 2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396 + 2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396 + 3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200 + 3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300 + 3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188 + 3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308 + 1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099 + 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437 + 2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000 + 3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198 + 4.0 13 o p 1.6100 245.2000 0.0000 0.0000 + 2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000 + 2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000 + 3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601 + 3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800 + 3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300 + 1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067 + 3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700 + 1.0 1 s s 2.0559 197.6560 -196.1366 644.4103 + 2.2 9 si si 2.3384 114.2164 -140.4212 80.7084 + + +#quadratic_angle cff91_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!--- --- ----- ----- ----- -------- ------- + 2.0 2 * c'_ * 120.0000 65.0000 + 2.0 2 *1 c'_ si_ 120.0000 34.6000 + 2.0 2 *2 c'_ h_ 110.0000 55.0000 + 2.0 2 *3 c'_ f_ 120.0000 99.0000 + 2.0 2 *4 c'_ s'_ 123.0000 80.0000 + 2.0 2 *5 c'_ s3e_ 120.0000 40.0000 + 2.0 2 *5 c'_ s4e_ 120.0000 40.0000 + 2.0 2 *5 c'_ s_ 120.0000 40.0000 + 2.0 2 *6 c'_ o'_ 120.0000 68.0000 + 2.0 2 *7 c'_ o_ 110.0000 122.0000 + 2.0 2 *8 c'_ n3m_ 120.0000 53.5000 + 2.0 2 *8 c'_ n4m_ 120.0000 53.5000 + 2.0 2 *8 c'_ n_ 120.0000 53.5000 + 2.0 2 *9 c'_ c3m_ 120.0000 40.0000 + 2.0 2 *9 c'_ c4m_ 120.0000 40.0000 + 2.0 2 *9 c'_ c_ 120.0000 40.0000 + 2.0 2 c_ c'_ c_ 115.0000 40.0000 + 2.0 2 c_ c'_ n3m_ 114.0000 82.0000 + 2.0 2 c_ c'_ n4m_ 114.0000 82.0000 + 2.0 2 c_ c'_ n_ 114.0000 82.0000 + 2.0 2 h_ c'_ h_ 117.0200 26.3900 + 2.0 2 h_ c'_ o'_ 120.0000 55.0000 + 2.0 2 n3m_ c'_ o'_ 125.0000 145.0000 + 2.0 2 n4m_ c'_ o'_ 123.0000 145.0000 + 2.0 2 n_ c'_ n_ 120.0000 102.0000 + 2.0 2 n_ c'_ o'_ 123.0000 145.0000 + 2.0 2 o'_ c'_ o_ 123.0000 145.0000 + 2.0 2 * c3m_ * 109.5000 60.0000 + 2.0 2 *1 c3m_ si_ 112.3000 34.6000 + 2.0 2 *2 c3m_ h_ 109.5000 44.0000 + 2.0 2 *3 c3m_ f_ 107.8000 95.0000 + 2.0 2 *4 c3m_ s'_ 109.5000 62.0000 + 2.0 2 *4 c3m_ s3e_ 109.5000 62.0000 + 2.0 2 *4 c3m_ s4e_ 109.5000 62.0000 + 2.0 2 *4 c3m_ s_ 109.5000 62.0000 + 2.0 2 *5 c3m_ o'_ 109.5000 70.0000 + 2.0 2 *5 c3m_ o3e_ 109.5000 70.0000 + 2.0 2 *5 c3m_ o4e_ 109.5000 70.0000 + 2.0 2 *5 c3m_ o_ 109.5000 70.0000 + 2.0 2 *6 c3m_ n3m_ 109.5000 50.0000 + 2.0 2 *6 c3m_ n4m_ 109.5000 50.0000 + 2.0 2 *6 c3m_ n_ 109.5000 50.0000 + 2.0 2 *7 c3m_ c3m_ 109.5000 46.0000 + 2.0 2 *7 c3m_ c4m_ 109.5000 46.0000 + 2.0 2 *7 c3m_ c_ 109.5000 46.0000 + 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 2 c3m_ c3m_ n_ 112.0000 50.0000 + 2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000 + 2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000 + 2.0 2 c4m_ c3m_ n_ 112.0000 50.0000 + 2.0 2 c_ c3m_ n_ 112.0000 50.0000 + 2.0 2 f_ c3m_ h_ 107.1000 62.0000 + 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 2 * c4m_ * 109.5000 60.0000 + 2.0 2 *1 c4m_ si_ 112.3000 34.6000 + 2.0 2 *2 c4m_ h_ 109.5000 44.0000 + 2.0 2 *3 c4m_ f_ 107.8000 95.0000 + 2.0 2 *4 c4m_ s'_ 109.5000 62.0000 + 2.0 2 *4 c4m_ s3e_ 109.5000 62.0000 + 2.0 2 *4 c4m_ s4e_ 109.5000 62.0000 + 2.0 2 *4 c4m_ s_ 109.5000 62.0000 + 2.0 2 *5 c4m_ o'_ 109.5000 70.0000 + 2.0 2 *5 c4m_ o3e_ 109.5000 70.0000 + 2.0 2 *5 c4m_ o4e_ 109.5000 70.0000 + 2.0 2 *5 c4m_ o_ 109.5000 70.0000 + 2.0 2 *6 c4m_ n3m_ 109.5000 50.0000 + 2.0 2 *6 c4m_ n4m_ 109.5000 50.0000 + 2.0 2 *6 c4m_ n_ 109.5000 50.0000 + 2.0 2 *7 c4m_ c3m_ 109.5000 46.0000 + 2.0 2 *7 c4m_ c4m_ 109.5000 46.0000 + 2.0 2 *7 c4m_ c_ 109.5000 46.0000 + 2.0 2 c3m_ c4m_ n_ 112.0000 50.0000 + 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 2 c4m_ c4m_ n_ 112.0000 50.0000 + 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 2 c_ c4m_ n_ 112.0000 50.0000 + 2.0 2 f_ c4m_ h_ 107.1000 62.0000 + 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 2 * c=_ * 120.0000 60.0000 + 2.0 2 *1 c=_ si_ 120.0000 34.6000 + 2.0 2 *2 c=_ h_ 120.0000 37.5000 + 2.0 2 *3 c=_ f_ 120.0000 96.0000 + 2.0 2 *4 c=_ s'_ 120.0000 40.0000 + 2.0 2 *4 c=_ s3e_ 120.0000 40.0000 + 2.0 2 *4 c=_ s4e_ 120.0000 40.0000 + 2.0 2 *4 c=_ s_ 120.0000 40.0000 + 2.0 2 *5 c=_ o'_ 120.0000 68.0000 + 2.0 2 *5 c=_ o_ 120.0000 68.0000 + 2.0 2 *6 c=_ n3m_ 120.0000 90.0000 + 2.0 2 *6 c=_ n4m_ 120.0000 90.0000 + 2.0 2 *6 c=_ n_ 120.0000 90.0000 + 2.0 2 *7 c=_ c3m_ 120.0000 36.2000 + 2.0 2 *7 c=_ c4m_ 120.0000 36.2000 + 2.0 2 *7 c=_ c_ 120.0000 36.2000 + 2.0 2 * c_ * 109.5000 60.0000 + 2.0 2 *1 c_ si_ 112.3000 34.6000 + 2.0 2 *2 c_ h_ 109.5000 44.0000 + 2.0 2 *3 c_ f_ 107.8000 95.0000 + 2.0 2 *4 c_ s'_ 109.5000 62.0000 + 2.0 2 *4 c_ s3m_ 109.5000 62.0000 + 2.0 2 *4 c_ s4m_ 109.5000 62.0000 + 2.0 2 *4 c_ s_ 109.5000 62.0000 + 2.0 2 *5 c_ o_ 109.5000 70.0000 + 2.0 2 *6 c_ n3m_ 109.5000 50.0000 + 2.0 2 *6 c_ n4m_ 109.5000 50.0000 + 2.0 2 *6 c_ n_ 109.5000 50.0000 + 2.0 2 *7 c_ c3m_ 109.5000 46.0000 + 2.0 2 *7 c_ c4m_ 109.5000 46.0000 + 2.0 2 *7 c_ c_ 109.5000 46.0000 + 2.0 2 c3m_ c_ n_ 114.0000 50.0000 + 2.0 2 c4m_ c_ n_ 114.0000 50.0000 + 2.0 2 c_ c_ n3m_ 114.0000 50.0000 + 2.0 2 c_ c_ n4m_ 114.0000 50.0000 + 2.0 2 c_ c_ n_ 114.0000 50.0000 + 2.0 2 c_ c_ o_ 110.5000 46.0000 + 2.0 2 c_ c_ s_ 115.0000 46.0000 + 2.0 2 f_ c_ h_ 107.1000 62.0000 + 2.0 2 * cp_ * 120.0000 65.0000 + 2.0 2 *1 cp_ si_ 120.0000 34.6000 + 2.0 2 *2 cp_ h_ 120.0000 37.0000 + 2.0 2 *3 cp_ f_ 120.0000 99.0000 + 2.0 2 *4 cp_ s'_ 120.0000 60.0000 + 2.0 2 *4 cp_ s3e_ 120.0000 89.0000 + 2.0 2 *4 cp_ s4e_ 120.0000 89.0000 + 2.0 2 *4 cp_ s_ 120.0000 89.0000 + 2.0 2 *5 cp_ o'_ 120.0000 60.0000 + 2.0 2 *5 cp_ o_ 120.0000 60.0000 + 2.0 2 *6 cp_ n3m_ 120.0000 102.0000 + 2.0 2 *6 cp_ n4m_ 120.0000 102.0000 + 2.0 2 *6 cp_ n_ 120.0000 102.0000 + 2.0 2 *7 cp_ c3m_ 120.0000 80.0000 + 2.0 2 *7 cp_ c4m_ 120.0000 80.0000 + 2.0 2 *7 cp_ c_ 120.0000 80.0000 + 2.0 2 c_ cp_ s_ 114.0000 89.0000 + 2.0 2 * ct_ * 180.0000 200.0000 + 2.0 2 * n3m_ * 109.0000 80.0000 + 2.0 2 *1 n3m_ si_ 109.0000 41.6000 + 2.0 2 *2 n3m_ f_ 109.0000 80.0000 + 2.0 2 *3 n3m_ h_ 110.0000 41.6000 + 2.0 2 *4 n3m_ s'_ 114.0000 80.0000 + 2.0 2 *5 n3m_ s3e_ 109.0000 80.0000 + 2.0 2 *5 n3m_ s4e_ 109.0000 80.0000 + 2.0 2 *5 n3m_ s_ 109.0000 80.0000 + 2.0 2 *6 n3m_ o'_ 114.0000 80.0000 + 2.0 2 *7 n3m_ o_ 109.0000 80.0000 + 2.0 2 *8 n3m_ n3m_ 109.0000 80.0000 + 2.0 2 *8 n3m_ n4m_ 109.0000 80.0000 + 2.0 2 *8 n3m_ n_ 109.0000 80.0000 + 2.0 2 *9 n3m_ c_ 114.0000 80.0000 + 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 2 c3m_ n3m_ c_ 113.0000 80.0000 + 2.0 2 c3m_ n3m_ h_ 110.0000 41.6000 + 2.0 2 * n4m_ * 109.0000 80.0000 + 2.0 2 *1 n4m_ si_ 109.0000 41.6000 + 2.0 2 *2 n4m_ f_ 109.0000 80.0000 + 2.0 2 *3 n4m_ h_ 110.0000 41.6000 + 2.0 2 *4 n4m_ s'_ 114.0000 80.0000 + 2.0 2 *5 n4m_ s3e_ 109.0000 80.0000 + 2.0 2 *5 n4m_ s4e_ 109.0000 80.0000 + 2.0 2 *5 n4m_ s_ 109.0000 80.0000 + 2.0 2 *6 n4m_ o'_ 114.0000 80.0000 + 2.0 2 *7 n4m_ o_ 109.0000 80.0000 + 2.0 2 *8 n4m_ n3m_ 109.0000 80.0000 + 2.0 2 *8 n4m_ n4m_ 109.0000 80.0000 + 2.0 2 *8 n4m_ n_ 109.0000 80.0000 + 2.0 2 *9 n4m_ c_ 110.0000 80.0000 + 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 2 c4m_ n4m_ h_ 110.0000 41.6000 + 2.0 2 * n_ * 120.0000 50.0000 + 2.0 2 *1 n_ si_ 120.0000 35.0000 + 2.0 2 *2 n_ f_ 120.0000 50.0000 + 2.0 2 *3 n_ h_ 122.0000 35.0000 + 2.0 2 *4 n_ s'_ 120.0000 70.0000 + 2.0 2 *5 n_ s3e_ 120.0000 50.0000 + 2.0 2 *5 n_ s4e_ 120.0000 50.0000 + 2.0 2 *5 n_ s_ 120.0000 50.0000 + 2.0 2 *6 n_ o'_ 120.0000 80.0000 + 2.0 2 *7 n_ o_ 120.0000 50.0000 + 2.0 2 *8 n_ n_ 120.0000 50.0000 + 2.0 2 *9 n_ c3m_ 120.0000 50.0000 + 2.0 2 *9 n_ c4m_ 120.0000 50.0000 + 2.0 2 *9 n_ c_ 120.0000 50.0000 + 2.0 2 * na_ * 109.0000 80.0000 + 2.0 2 *1 na_ si_ 109.0000 41.6000 + 2.0 2 *2 na_ f_ 109.0000 80.0000 + 2.0 2 *3 na_ h_ 110.0000 41.6000 + 2.0 2 *4 na_ s'_ 114.0000 80.0000 + 2.0 2 *5 na_ s3e_ 109.0000 80.0000 + 2.0 2 *5 na_ s4e_ 109.0000 80.0000 + 2.0 2 *5 na_ s_ 109.0000 80.0000 + 2.0 2 *6 na_ o'_ 114.0000 80.0000 + 2.0 2 *7 na_ o_ 109.0000 80.0000 + 2.0 2 *8 na_ n3m_ 109.0000 80.0000 + 2.0 2 *8 na_ n4m_ 109.0000 80.0000 + 2.0 2 *8 na_ n_ 109.0000 80.0000 + 2.0 2 *9 na_ c3m_ 109.0000 80.0000 + 2.0 2 *9 na_ c4m_ 109.0000 80.0000 + 2.0 2 *9 na_ c_ 109.0000 80.0000 + 2.0 2 * np_ * 120.0000 75.0000 + 2.0 2 *1 np_ si_ 120.0000 27.5000 + 2.0 2 *2 np_ f_ 120.0000 75.0000 + 2.0 2 *3 np_ h_ 120.0000 27.5000 + 2.0 2 *4 np_ s'_ 120.0000 75.0000 + 2.0 2 *4 np_ s3e_ 120.0000 75.0000 + 2.0 2 *4 np_ s4e_ 120.0000 75.0000 + 2.0 2 *4 np_ s_ 120.0000 75.0000 + 2.0 2 *5 np_ o'_ 120.0000 75.0000 + 2.0 2 *5 np_ o_ 120.0000 75.0000 + 2.0 2 *6 np_ n_ 120.0000 75.0000 + 2.0 2 *7 np_ c3m_ 120.0000 75.0000 + 2.0 2 *7 np_ c4m_ 120.0000 75.0000 + 2.0 2 *7 np_ c_ 120.0000 75.0000 + 2.0 2 * nt_ * 180.0000 50.0000 + 2.0 2 h_ o*_ h_ 104.5000 50.0000 + 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 2 * o_ * 109.5000 60.0000 + 2.0 2 *1 o_ si_ 124.1000 56.4000 + 2.0 2 *2 o_ h_ 109.0000 58.5000 + 2.0 2 *3 o_ f_ 109.5000 60.0000 + 2.0 2 *4 o_ s'_ 109.5000 60.0000 + 2.0 2 *4 o_ s3e_ 109.5000 60.0000 + 2.0 2 *4 o_ s4e_ 109.5000 60.0000 + 2.0 2 *4 o_ s_ 109.5000 60.0000 + 2.0 2 *5 o_ o'_ 109.5000 60.0000 + 2.0 2 *5 o_ o_ 109.5000 60.0000 + 2.0 2 *6 o_ n3m_ 120.0000 72.0000 + 2.0 2 *6 o_ n4m_ 120.0010 72.0000 + 2.0 2 *6 o_ n_ 120.0000 72.0000 + 2.0 2 *7 o_ c3m_ 109.5000 60.0000 + 2.0 2 *7 o_ c4m_ 109.5000 60.0000 + 2.0 2 *7 o_ c_ 109.5000 60.0000 + 2.0 2 si o_ si_ 149.8000 31.1000 + 2.0 2 * op_ * 108.0000 75.0000 + 2.0 2 *1 op_ si_ 106.0000 27.5000 + 2.0 2 * p_ * 109.5000 45.0000 + 4.0 13 o p o 109.5000 45.0000 + 2.0 2 *1 p_ si_ 109.5000 30.0000 + 2.0 2 *2 p_ h_ 109.5000 45.0000 + 2.0 2 *3 p_ f_ 109.5000 45.0000 + 2.0 2 *4 p_ s'_ 120.0000 100.0000 + 2.0 2 *5 p_ s_ 109.5000 45.0000 + 2.0 2 *6 p_ o'_ 120.0000 110.0000 + 2.0 2 *7 p_ o_ 109.5000 45.0000 + 2.0 2 *8 p_ n_ 109.5000 45.0000 + 2.0 2 *9 p_ c3m_ 109.5000 45.0000 + 2.0 2 *9 p_ c4m_ 109.5000 45.0000 + 2.0 2 *9 p_ c_ 109.5000 45.0000 + 2.0 2 * s3e_ * 109.5000 75.0000 + 2.0 2 *1 s3e_ si_ 109.5000 48.0000 + 2.0 2 *2 s3e_ h_ 112.0000 31.8000 + 2.0 2 *3 s3e_ f_ 109.5000 75.0000 + 2.0 2 *4 s3e_ s'_ 109.5000 75.0000 + 2.0 2 *4 s3e_ s3e_ 103.5000 75.0000 + 2.0 2 *4 s3e_ s4e_ 103.5000 75.0000 + 2.0 2 *4 s3e_ s_ 109.5000 75.0000 + 2.0 2 *5 s3e_ o'_ 113.1000 42.3000 + 2.0 2 *5 s3e_ o_ 113.1000 42.3000 + 2.0 2 *6 s3e_ n3m_ 113.1000 42.3000 + 2.0 2 *6 s3e_ n4m_ 113.1000 42.3000 + 2.0 2 *6 s3e_ n_ 113.1000 42.3000 + 2.0 2 *7 s3e_ c3m_ 99.0000 58.0000 + 2.0 2 *7 s3e_ c4m_ 99.0000 58.0000 + 2.0 2 *7 s3e_ c_ 99.0000 58.0000 + 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 2 * s4e_ * 109.5000 75.0000 + 2.0 2 *1 s4e_ si_ 109.5000 48.0000 + 2.0 2 *2 s4e_ h_ 112.0000 31.8000 + 2.0 2 *3 s4e_ f_ 109.5000 75.0000 + 2.0 2 *4 s4e_ s'_ 109.5000 75.0000 + 2.0 2 *4 s4e_ s3e_ 103.5000 75.0000 + 2.0 2 *4 s4e_ s4e_ 103.5000 75.0000 + 2.0 2 *4 s4e_ s_ 109.5000 75.0000 + 2.0 2 *5 s4e_ o'_ 113.1000 42.3000 + 2.0 2 *5 s4e_ o_ 113.1000 42.3000 + 2.0 2 *6 s4e_ n3m_ 113.1000 42.3000 + 2.0 2 *6 s4e_ n4m_ 113.1000 42.3000 + 2.0 2 *6 s4e_ n_ 113.1000 42.3000 + 2.0 2 *7 s4e_ c3m_ 99.0000 58.0000 + 2.0 2 *7 s4e_ c4m_ 99.0000 58.0000 + 2.0 2 *7 s4e_ c_ 99.0000 58.0000 + 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 2 * s_ * 109.5000 50.0000 + 2.0 2 *1 s_ si_ 109.5000 48.0000 + 2.0 2 *2 s_ h_ 112.0000 31.8000 + 2.0 2 *3 s_ f_ 109.5000 75.0000 + 2.0 2 *4 s_ s'_ 109.5000 75.0000 + 2.0 2 *4 s_ s3e_ 103.5000 75.0000 + 2.0 2 *4 s_ s4e_ 103.5000 75.0000 + 2.0 2 *4 s_ s_ 103.5000 75.0000 + 2.0 2 *5 s_ o'_ 113.1000 42.3000 + 2.0 2 *5 s_ o_ 113.1000 42.3000 + 2.0 2 *6 s_ n3m_ 113.1000 42.3000 + 2.0 2 *6 s_ n4m_ 113.1000 42.3000 + 2.0 2 *6 s_ n_ 113.1000 42.3000 + 2.0 2 *7 s_ c3m_ 99.0000 58.0000 + 2.0 2 *7 s_ c4m_ 99.0000 58.0000 + 2.0 2 *7 s_ c_ 102.0000 58.0000 + 2.0 2 * si_ * 113.5000 44.4000 + 2.0 2 *1 si_ si_ 113.4000 33.3000 + 2.0 2 *2 si_ h_ 112.0000 31.8000 + 2.0 2 *3 si_ f_ 117.3000 44.1000 + 2.0 2 *4 si_ s_ 113.1000 42.3000 + 2.0 2 *5 si_ o_ 113.1000 42.3000 + 2.0 2 *6 si_ n_ 113.5000 44.4000 + 2.0 2 *7 si_ c3m_ 113.5000 44.4000 + 2.0 2 *7 si_ c4m_ 113.5000 44.4000 + 2.0 2 *7 si_ c_ 113.5000 44.4000 + 2.0 2 * sp_ * 92.5670 120.0000 + 2.0 2 *1 sp_ si_ 96.0000 48.0000 + 2.0 2 *2 sp_ h_ 96.0000 48.0000 + 2.0 2 *3 sp_ f_ 92.5670 126.5060 + 2.0 2 *4 sp_ s'_ 92.5670 126.5060 + 2.0 2 *4 sp_ s_ 92.5670 126.5060 + 2.0 2 *5 sp_ o'_ 92.5670 126.5060 + 2.0 2 *5 sp_ o_ 92.5670 126.5060 + 2.0 2 *6 sp_ n_ 92.5670 126.5060 + 2.0 2 *7 sp_ c3m_ 92.5670 126.5060 + 2.0 2 *7 sp_ c4m_ 92.5670 126.5060 + 2.0 2 *7 sp_ c_ 92.5670 126.5060 + + +#quartic_angle cff91 + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!--- --- ----- ----- ----- -------- -------- -------- -------- + 3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704 + 3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341 + 3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230 + 3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467 + 3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982 + 3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982 + 2.1 8 br c br 109.6985 71.9700 0.0000 0.0000 + 2.1 8 br c c 109.1026 64.7730 0.0000 0.0000 + 2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000 + 2.1 8 br c f 109.1026 71.9700 0.0000 0.0000 + 2.1 8 br c h 106.9999 46.0608 0.0000 0.0000 + 1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271 + 1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379 + 2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985 + 2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000 + 1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379 + 2.1 8 c c f 109.2000 68.3715 0.0000 0.0000 + 1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243 + 1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860 + 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000 + 2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162 + 1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785 + 1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000 + 1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838 + 2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650 + 2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000 + 1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687 + 2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000 + 1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694 + 1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045 + 1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379 + 1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000 + 1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850 + 2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000 + 1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045 + 1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045 + 2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000 + 2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000 + 2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000 + 1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000 + 2.1 8 f c f 109.1026 71.9700 0.0000 0.0000 + 2.1 8 f c h 108.5010 57.5760 0.0000 0.0000 + 1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318 + 1.0 1 h c n 108.9372 57.4010 2.9374 0.0000 + 1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000 + 1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000 + 1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000 + 1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000 + 2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280 + 1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003 + 1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000 + 1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006 + 2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866 + 2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000 + 1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260 + 2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000 + 1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000 + 1.0 1 s c s 111.5000 27.9677 0.0000 0.0000 + 1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000 + 1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820 + 1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380 + 1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070 + 1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c= c=1 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c= c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781 + 3.1 12 c= c= c= 117.6000 56.4800 -16.2283 -12.6333 + 3.1 12 c= c= c_1 121.1000 66.1100 -22.0206 -15.2133 + 1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215 + 3.1 12 c= c= n_2 121.0000 55.9100 -18.5471 -12.8549 + 1.0 1 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215 + 3.1 12 c_1 c= h 120.3000 35.7000 -11.5062 -8.1591 + 1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218 + 3.1 12 h c= n_2 115.7000 38.2900 -10.1050 -8.4480 + 2.1 8 o- c= o- 180.0000 200.0000 0.0000 0.0000 + 2.1 8 s' c= s' 180.0000 70.0000 0.0000 0.0000 + 1.0 1 c c=1 c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c c=1 c= 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=1 h 117.2700 30.0944 -8.0826 -8.6781 + 1.0 1 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 h c=1 h 115.4900 29.6363 -12.4853 -6.2218 + 1.0 1 c c=2 c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c c=2 c= 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=2 h 117.2700 30.0944 -8.0826 -8.6781 + 1.0 1 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 h c=2 h 115.4900 29.6363 -12.4853 -6.2218 + 1.0 1 c c_0 c 110.5884 34.6214 -7.0939 -7.4032 + 1.0 1 c c_0 cp 110.5884 34.6214 -7.0939 -7.4032 + 1.0 1 c c_0 h 106.2000 27.4878 -1.9350 14.5545 + 1.0 1 c c_0 o_1 119.3000 65.1016 -17.9766 0.0000 + 1.0 1 cp c_0 cp 110.5884 34.6214 -7.0939 -7.4032 + 1.0 1 cp c_0 h 106.2000 27.4878 -1.9350 14.5545 + 1.0 1 cp c_0 o_1 119.3000 65.1016 -17.9766 0.0000 + 1.0 1 h c_0 h 108.6000 40.0764 -6.8139 -8.4349 + 1.0 1 h c_0 o_1 116.5000 59.6420 -21.9179 0.0000 + 2.1 8 c c_1 n_2 116.9257 39.4193 -10.9945 -8.7733 + 2.1 8 c c_1 o_1 123.1451 55.5431 -17.2123 0.1348 + 2.1 8 c c_1 o_2 100.3182 38.8631 -3.8323 -7.9802 + 3.1 12 c= c_1 n_2 113.6000 41.1200 -9.8283 -8.9479 + 3.1 12 c= c_1 o_1 125.9000 46.0600 -18.5463 -11.0998 + 2.1 8 cp c_1 n_2 108.4400 84.8377 -19.9640 2.7405 + 2.1 6 cp c_1 o_1 125.5320 72.3167 -16.0650 2.0818 + 2.1 6 cp c_1 o_2 108.4400 84.8377 -19.9640 2.7405 + 2.1 8 h c_1 n_2 110.3935 52.1647 -18.4845 0.0000 + 2.1 8 h c_1 o_1 117.8326 45.9187 -22.5264 0.0000 + 2.1 8 h c_1 o_2 110.5209 32.3751 -0.6174 -6.5639 + 1.0 1 n c_1 n 122.5292 104.0857 -36.7315 -24.2616 + 1.0 1 n c_1 o_1 125.5420 92.5720 -34.4800 -11.1871 + 2.1 8 n_2 c_1 o_1 125.5320 101.8765 -41.8094 0.0000 + 1.0 1 o c_1 o_1 118.9855 98.6813 -22.2485 10.3673 + 2.1 6 o_1 c_1 o_2 120.7970 95.3446 -32.2869 6.3778 + 2.1 7 n_2 c_2 n_2 114.5292 104.0857 -36.7315 24.2616 + 2.1 7 n_2 c_2 o_1 125.5320 101.8765 -41.8094 7.7236 + 2.1 7 n_2 c_2 o_2 108.4400 112.4403 -59.9730 38.3067 + 2.1 7 o_1 c_2 o_2 120.7970 95.3446 -32.2869 6.3778 + 2.1 7 o_2 c_2 o_2 109.4930 137.9111 -39.8755 59.0768 + 1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000 + 1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 c_0 cp cp 108.4000 43.9594 -8.3924 -9.3379 + 2.1 6 c_1 cp cp 116.0640 71.2598 -15.8273 2.0506 + 1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000 + 2.1 7 cp cp n_2 120.7640 73.2738 -27.4033 13.3920 + 1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000 + 1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000 + 1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000 + 1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000 + 2.1 6 cp cp o_2 117.1400 33.0391 -14.7807 3.8573 + 1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000 + 2.0 5 cp cp oz 120.1400 33.0391 -14.7807 0.0000 + 3.1 12 cp cp p= 120.0007 47.8413 -15.2288 -10.9066 + 2.2 9 cp cp si 120.0000 30.4689 -23.5439 0.0000 + 1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000 + 1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000 + 1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000 + 1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000 + 1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000 + 1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000 + 1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000 + 1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000 + 1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000 + 1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000 + 1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000 + 1.1 1 n= cr nr 125.5320 101.8765 -41.8094 0.0000 + 1.1 1 n=1 cr nr 125.5320 101.8765 -41.8094 0.0000 + 1.1 1 n=2 cr nr 125.5320 101.8765 -41.8094 0.0000 + 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616 + 2.0 5 oo cz oz 120.0510 97.3782 -26.5619 0.0000 + 2.0 5 oz cz oz 109.4930 137.9111 -39.8755 59.0768 + 1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152 + 1.0 1 c n c_1 111.0372 31.8958 -6.6942 -6.8370 + 1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000 + 3.1 12 c n p= 120.0833 25.0010 -6.1167 -5.4570 + 1.0 1 c_1 n c_1 121.9556 76.3105 -26.3166 -17.6944 + 1.0 1 c_1 n h* 117.9607 37.4964 -8.1837 0.0000 + 1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000 + 3.1 12 h* n p= 114.0833 25.0010 -6.1167 -5.4570 + 1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000 + 1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667 + 1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350 + 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000 + 3.1 12 h* n= p= 120.0000 26.0683 -8.2978 -5.9429 + 3.1 12 p= n= p= 118.2000 36.0683 -7.6881 -5.8576 + 2.1 8 c n_2 c_1 122.7520 60.4647 -29.6188 0.0000 + 2.1 7 c n_2 c_2 122.7520 60.4647 -29.6188 5.3290 + 2.1 7 c n_2 hn2 120.1350 29.2218 -14.1448 7.2380 + 3.1 12 c= n_2 c_1 125.1000 67.5900 -26.3889 -16.1536 + 3.1 12 c= n_2 hn2 120.1000 52.1200 -16.6595 -11.8919 + 2.1 8 c_1 n_2 cp 116.6260 42.4711 -10.4269 0.0000 + 2.1 8 c_1 n_2 hn2 122.9480 40.4820 -16.2028 0.0000 + 2.1 7 c_2 n_2 cp 120.0700 47.1131 -32.5592 13.1257 + 2.1 7 c_2 n_2 hn2 122.9480 40.4820 -16.2028 8.3280 + 2.1 7 cp n_2 hn2 116.3230 18.3123 -7.8325 5.3290 + 2.1 7 hn2 n_2 hn2 122.3730 27.6081 -10.3291 9.2800 + 1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062 + 1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298 + 1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120 + 1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000 + 1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000 + 1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000 + 1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000 + 1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000 + 1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372 + 1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000 + 1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000 + 1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000 + 1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000 + 1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000 + 1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000 + 1.1 1 cr nr h* 122.9480 40.4820 -16.2028 0.0000 + 1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000 + 1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729 + 1.0 1 c o c_1 102.9695 38.9739 -6.2595 -8.1710 + 1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710 + 1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681 + 3.1 12 c o p= 118.2833 35.0010 -10.3597 -7.8699 + 1.0 1 c_1 o h* 111.2537 53.5303 -11.8454 -11.5405 + 1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000 + 3.1 12 h* o p= 112.2833 26.0310 -5.8280 -5.6195 + 1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000 + 2.1 6 c o_2 c_1 113.2880 61.2868 -28.9786 7.9929 + 2.1 7 c o_2 c_2 113.6200 57.9274 -17.1312 23.5480 + 2.1 6 c_1 o_2 cp 113.0700 47.1131 -32.5592 13.1257 + 2.1 6 c_1 o_2 ho2 112.8740 53.2512 -14.9979 2.4640 + 2.1 7 c_2 o_2 cp 115.0700 47.1131 -32.5592 13.1257 + 2.1 7 c_2 o_2 ho2 113.1580 49.6892 -25.9467 5.3280 + 3.0 10 az oah hoa 129.6770 15.5877 -23.6906 9.7663 + 3.0 10 az oas sz 167.7890 21.3772 -3.8146 8.1995 + 3.0 10 az ob hb 106.4920 73.8986 -23.9590 8.0039 + 3.0 10 az ob sz 139.4630 62.0713 -30.7987 16.6347 + 3.0 10 hb ob sz 113.0480 26.6270 -29.5879 19.8910 + 1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000 + 3.0 10 hos osh sz 123.4920 14.8634 -17.2643 57.7495 + 1.0 4 h* osi sio 122.8880 23.7764 -19.8152 9.6331 + 1.0 4 sio osi sio 157.0260 9.0740 -19.5576 8.5000 + 3.0 10 sz oss sz 176.2650 18.8146 37.9749 42.8222 + 2.0 5 c oz cz 113.6200 57.9274 -17.1312 60.0000 + 2.0 5 cp oz cz 115.0700 47.1131 -32.5592 13.1257 + 2.0 5 cz oz ho2 113.1580 49.6892 -25.9467 0.0000 + 3.1 12 cl p= cl 100.6000 94.7390 -9.6046 -19.4682 + 3.1 12 cl p= cp 109.9153 75.4619 -13.4603 -16.0981 + 3.1 12 cl p= f 98.4500 104.3358 -8.2038 -21.3348 + 3.1 12 cl p= h 100.0557 59.5624 -5.7203 -12.2224 + 3.1 12 cl p= n 98.8500 90.2538 -7.6919 -18.4787 + 3.1 12 cl p= n= 119.5000 83.6226 -26.0666 -18.9852 + 3.1 12 cl p= o 98.0500 91.2538 -7.0872 -18.6603 + 3.1 12 cp p= cp 119.2306 56.1847 -17.3159 -12.7280 + 3.1 12 cp p= f 107.7653 85.0587 -12.0595 -17.9646 + 3.1 12 cp p= h 108.2306 36.1847 -6.4878 -7.6463 + 3.1 12 cp p= n 108.1653 70.9767 -11.5476 -15.1086 + 3.1 12 cp p= n= 119.6000 63.0624 -19.7404 -14.3290 + 3.1 12 cp p= o 107.3653 71.9767 -10.9429 -15.2901 + 3.1 12 f p= f 96.3000 113.9327 -6.8030 -23.2013 + 3.1 12 f p= h 99.9197 80.7297 -7.6457 -16.5604 + 3.1 12 f p= n 96.7000 99.8506 -6.2912 -20.3452 + 3.1 12 f p= n= 120.0245 99.8462 -31.8145 -22.7669 + 3.1 12 f p= o 95.9000 100.8506 -5.6865 -20.5268 + 3.1 12 h p= h 103.4084 39.6953 -5.1338 -8.2266 + 3.1 12 h p= n 103.9784 68.2569 -9.2212 -14.1736 + 3.1 12 h p= n= 119.0329 45.9784 -14.0522 -10.3994 + 3.1 12 h p= o 103.9784 73.2569 -9.8966 -15.2119 + 3.1 12 n p= n 97.1000 85.7686 -5.7793 -17.4892 + 3.1 12 n p= n= 123.2153 89.9233 -32.6119 -21.0956 + 3.1 12 n p= o 96.3000 86.7686 -5.1746 -17.6707 + 3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019 + 3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209 + 3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523 + 4.0 13 o p o 109.0000 45.0000 0.0000 0.0000 + 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206 + 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000 + 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204 + 1.0 1 h s h 94.3711 54.9676 0.0000 0.0000 + 1.0 1 h s s 97.2876 54.4281 0.0000 0.0000 + 2.1 8 o- s' o- 119.3290 135.0000 0.0000 0.0000 + 2.2 9 c si c 113.1855 36.2069 -20.3939 20.0172 + 2.2 9 c si h 112.0977 36.4832 -12.8094 0.0000 + 2.2 9 c si si 113.0000 19.4692 -34.3471 0.0000 + 2.2 9 cp si h 109.5932 41.9497 -42.3639 48.1442 + 2.2 9 h si h 108.6051 32.5415 -8.3164 0.0000 + 2.2 9 h si si 112.0893 22.5062 -11.5926 0.0000 + 2.2 9 si si si 114.2676 24.9501 -19.5949 0.0000 + 1.0 4 c sio c 114.9060 23.0218 -31.3993 24.9814 + 1.0 4 c sio h 110.1810 38.5645 -17.8735 0.0000 + 1.0 4 c sio osi 114.9060 23.0218 -31.3993 24.9814 + 1.0 4 h sio h 106.0360 48.9872 -9.1607 0.0000 + 1.0 4 h sio osi 107.3550 57.6643 -10.6506 4.6274 + 1.0 4 osi sio osi 110.6930 70.3069 -6.9375 0.0000 + 1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000 + 3.0 10 oas sz oas 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 oas sz ob 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 oas sz osh 119.3400 28.1962 -64.3068 4.7117 + 3.0 10 oas sz oss 108.3940 127.0520 -16.5736 0.0000 + 3.0 10 ob sz ob 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 ob sz osh 107.3310 79.2578 -46.7537 108.6900 + 3.0 10 ob sz oss 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 osh sz osh 115.0310 68.3381 49.4314 116.2400 + 3.0 10 osh sz oss 110.6700 117.5060 -49.8921 0.0000 + 3.0 10 oss sz oss 110.6120 154.1860 -68.6595 23.6292 + + +#torsion_1 cff91_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L KPhi n Phi0 +!--- --- ----- ----- ----- ----- -------- --- --------- + 2.0 2 * c'_ c'_ * 0.4500 2 180.0000 + 2.0 2 * c'_ c=_ * 0.4500 2 180.0000 + 2.0 3 * c'_ c=_1 * 0.4500 2 180.0000 + 2.0 3 * c'_ c=_2 * 0.4500 2 180.0000 + 2.0 3 * c'_ c=_3 * 0.4500 2 180.0000 + 2.0 2 * c'_ c_ * 0.0000 0 0.0000 + 2.0 2 * c'_ cp_ * 2.5000 2 180.0000 + 2.0 2 * c'_ ct_ * 0.0000 0 0.0000 + 2.0 2 * c'_ n3n_ * 0.7000 2 180.0000 + 2.0 2 * c'_ n=_ * 0.9000 2 180.0000 + 2.0 3 * c'_ n=_1 * 0.9000 2 180.0000 + 2.0 3 * c'_ n=_2 * 0.9000 2 180.0000 + 2.0 3 * c'_ n=_3 * 0.9000 2 180.0000 + 2.0 2 * c'_ n_ * 3.2000 2 180.0000 + 2.0 2 * c'_ n_ h_ 1.2000 2 180.0000 + 2.0 2 * c'_ np_ * 5.0000 2 180.0000 + 2.0 2 * c'_ np_ h 1.0000 2 180.0000 + 2.0 2 * c'_ o_ * 2.2500 2 180.0000 + 2.0 2 * c'_ op_ * 2.2500 2 180.0000 + 2.0 2 * c'_ s_ * 1.5000 2 180.0000 + 2.0 2 * c'_ si_ * 0.0000 0 0.0000 + 2.0 2 * c'_ sp_ * 1.5000 2 180.0000 + 2.0 2 * c+_ n_ * 3.4000 2 180.0000 + 2.0 2 * c=_ c=_ * 4.0750 2 180.0000 + 2.0 2 * c=_ c_ * 0.2110 3 0.0000 + 2.0 2 * c=_ cp_ * 0.5000 2 180.0000 + 2.0 2 * c=_ ct_ * 0.0000 0 0.0000 + 2.0 2 * c=_ n3n_ * 0.5000 2 180.0000 + 2.0 2 * c=_ n=_ * 8.1500 2 180.0000 + 2.0 2 * c=_ n_ * 1.2500 2 180.0000 + 2.0 2 * c=_ na_ * 0.0000 0 0.0000 + 2.0 2 * c=_ np_ * 1.5000 2 180.0000 + 2.0 2 * c=_ np_ h_ 0.7500 2 180.0000 + 2.0 2 * c=_ o_ * 0.9000 2 180.0000 + 2.0 2 * c=_ op_ * 4.0000 2 180.0000 + 2.0 2 * c=_ p_ * 1.2500 2 180.0000 + 2.0 2 * c=_ s_ * 1.5000 2 180.0000 + 2.0 2 * c=_ si_ * 0.2110 3 0.0000 + 2.0 2 * c=_ sp_ * 6.0000 2 180.0000 + 2.0 3 * c=_1 c=_1 * 0.6250 2 180.0000 + 2.0 3 * c=_1 c=_2 * 0.6250 2 180.0000 + 2.0 3 * c=_1 c=_3 * 4.0750 2 180.0000 + 2.0 3 * c=_1 c_ * 0.2110 3 0.0000 + 2.0 3 * c=_1 cp_ * 0.5000 2 180.0000 + 2.0 3 * c=_1 ct_ * 0.0000 0 0.0000 + 2.0 3 * c=_1 n3n_ * 0.7000 2 180.0000 + 2.0 3 * c=_1 n=_1 * 0.6250 2 180.0000 + 2.0 3 * c=_1 n=_2 * 0.6250 2 180.0000 + 2.0 3 * c=_1 n=_3 * 8.1500 2 180.0000 + 2.0 3 * c=_1 n_ * 1.2500 2 180.0000 + 2.0 3 * c=_1 na_ * 0.0000 0 0.0000 + 2.0 3 * c=_1 np_ * 1.5000 2 180.0000 + 2.0 3 * c=_1 np_ h_ 0.7500 2 180.0000 + 2.0 3 * c=_1 o_ * 0.9000 2 180.0000 + 2.0 3 * c=_1 op_ * 4.0000 2 180.0000 + 2.0 3 * c=_1 p_ * 1.2500 2 180.0000 + 2.0 3 * c=_1 s_ * 1.5000 2 180.0000 + 2.0 3 * c=_1 si_ * 0.2110 3 0.0000 + 2.0 3 * c=_1 sp_ * 6.0000 2 180.0000 + 2.0 3 * c=_2 c=_2 * 3.0000 2 180.0000 + 2.0 3 * c=_2 c=_3 * 0.6250 2 180.0000 + 2.0 3 * c=_2 c_ * 0.2110 3 0.0000 + 2.0 3 * c=_2 cp_ * 0.5000 2 180.0000 + 2.0 3 * c=_2 ct_ * 0.0000 0 0.0000 + 2.0 3 * c=_2 n3n_ * 0.7000 2 180.0000 + 2.0 3 * c=_2 n=_1 * 0.6250 2 180.0000 + 2.0 3 * c=_2 n=_2 * 2.5000 2 180.0000 + 2.0 3 * c=_2 n=_3 * 0.6250 2 180.0000 + 2.0 3 * c=_2 n_ * 1.2500 2 180.0000 + 2.0 3 * c=_2 na_ * 0.0000 0 0.0000 + 2.0 3 * c=_2 np_ * 1.5000 2 180.0000 + 2.0 3 * c=_2 np_ h_ 0.7500 2 180.0000 + 2.0 3 * c=_2 o_ * 0.9000 2 180.0000 + 2.0 3 * c=_2 op_ * 4.0000 2 180.0000 + 2.0 3 * c=_2 p_ * 1.2500 2 180.0000 + 2.0 3 * c=_2 s_ * 1.5000 2 180.0000 + 2.0 3 * c=_2 si_ * 0.2110 3 0.0000 + 2.0 3 * c=_2 sp_ * 6.0000 2 180.0000 + 2.0 3 * c=_3 c=_3 * 4.0750 2 180.0000 + 2.0 3 * c=_3 c_ * 0.2110 3 0.0000 + 2.0 3 * c=_3 cp_ * 0.5000 2 180.0000 + 2.0 3 * c=_3 ct_ * 0.0000 0 0.0000 + 2.0 3 * c=_3 n3n_ * 0.7000 2 180.0000 + 2.0 3 * c=_3 n=_1 * 8.1500 2 180.0000 + 2.0 3 * c=_3 n=_2 * 0.6250 2 180.0000 + 2.0 3 * c=_3 n=_3 * 8.1500 2 180.0000 + 2.0 3 * c=_3 n_ * 1.2500 2 180.0000 + 2.0 3 * c=_3 na_ * 0.0000 0 0.0000 + 2.0 3 * c=_3 np_ * 1.5000 2 180.0000 + 2.0 3 * c=_3 np_ h_ 0.7500 2 180.0000 + 2.0 3 * c=_3 o_ * 0.9000 2 180.0000 + 2.0 3 * c=_3 op_ * 4.0000 2 180.0000 + 2.0 3 * c=_3 p_ * 1.2500 2 180.0000 + 2.0 3 * c=_3 s_ * 1.5000 2 180.0000 + 2.0 3 * c=_3 si_ * 0.2110 3 0.0000 + 2.0 3 * c=_3 sp_ * 6.0000 2 180.0000 + 2.0 2 * c_ c_ * 0.1580 3 0.0000 + 2.0 2 * c_ cp_ * 0.0000 0 0.0000 + 2.0 2 * c_ ct_ * 0.0000 0 0.0000 + 2.0 2 * c_ n3n_ * 0.0500 3 0.0000 + 2.0 2 * c_ n=_ * 0.0000 0 0.0000 + 2.0 3 * c_ n=_1 * 0.0000 0 0.0000 + 2.0 3 * c_ n=_2 * 0.0000 0 0.0000 + 2.0 3 * c_ n=_3 * 0.0000 0 0.0000 + 2.0 2 * c_ n_ * 0.0000 0 0.0000 + 2.0 2 * c_ na_ * 0.0500 3 0.0000 + 2.0 2 * c_ np_ * 0.0000 0 0.0000 + 2.0 2 * c_ o_ * 0.1300 3 0.0000 + 2.0 2 * c_ p_ * 0.0000 0 0.0000 + 2.0 2 * c_ s_ * 0.1367 3 0.0000 + 2.0 2 * c_ si_ * 0.1111 3 0.0000 + 2.0 2 * cp_ cp_ * 3.0000 2 180.0000 + 2.0 2 * cp_ ct_ * 0.0000 0 0.0000 + 2.0 2 * cp_ n3n_ * 0.5000 2 180.0000 + 2.0 2 * cp_ n=_ * 1.2500 2 180.0000 + 2.0 3 * cp_ n=_1 * 1.2500 2 180.0000 + 2.0 3 * cp_ n=_2 * 1.2500 2 180.0000 + 2.0 3 * cp_ n=_3 * 1.2500 2 180.0000 + 2.0 2 * cp_ n_ * 2.2500 2 180.0000 + 2.0 2 * cp_ na_ * 2.2500 2 180.0000 + 2.0 2 * cp_ np_ * 2.0000 2 180.0000 + 2.0 2 * cp_ np_ h_ 1.0000 2 180.0000 + 2.0 2 * cp_ o_ * 1.8000 2 180.0000 + 2.0 2 * cp_ o_ h_ 0.7500 2 180.0000 + 2.0 2 * cp_ op_ * 6.0000 2 180.0000 + 2.0 2 * cp_ p_ * 0.2500 3 0.0000 + 2.0 2 * cp_ s_ * 1.5000 2 180.0000 + 2.0 2 * cp_ si_ * 0.1667 3 0.0000 + 2.0 2 * cp_ sp_ * 6.0000 2 180.0000 + 2.0 2 * ct_ ct_ * 0.0000 0 0.0000 + 2.0 2 * ct_ n3n_ * 0.0000 0 0.0000 + 2.0 2 * ct_ n_ * 0.0000 0 0.0000 + 2.0 2 * ct_ na_ * 0.0000 0 0.0000 + 2.0 2 * ct_ np_ * 0.0000 0 0.0000 + 2.0 2 * ct_ o_ * 0.0000 0 0.0000 + 2.0 2 * ct_ s_ * 0.0000 0 0.0000 + 2.0 2 * ct_ si_ * 0.0000 0 0.0000 + 2.0 2 * n3n_ n3n_ * 0.0500 2 180.0000 + 2.0 2 * n3n_ n=_ * 0.0500 2 180.0000 + 2.0 3 * n3n_ n=_1 * 0.0500 2 180.0000 + 2.0 3 * n3n_ n=_2 * 0.0500 2 180.0000 + 2.0 3 * n3n_ n=_3 * 0.0500 2 180.0000 + 2.0 2 * n3n_ n_ * 0.0500 2 180.0000 + 2.0 2 * n3n_ na_ * 0.0000 0 0.0000 + 2.0 2 * n3n_ np_ * 0.0500 2 180.0000 + 2.0 2 * n3n_ o_ * 0.3000 3 0.0000 + 2.0 2 * n3n_ s_ * 0.3000 2 0.0000 + 2.0 2 * n3n_ si_ * 0.0500 3 0.0000 + 2.0 2 * n=_ n=_ * 15.0000 2 180.0000 + 2.0 2 * n=_ n_ * 0.7500 2 180.0000 + 2.0 2 * n=_ na_ * 0.0000 0 0.0000 + 2.0 2 * n=_ np_ * 1.5000 2 180.0000 + 2.0 2 * n=_ np_ h_ 0.7500 2 180.0000 + 2.0 2 * n=_ o_ * 0.7000 2 180.0000 + 2.0 2 * n=_ s_ * 0.7000 2 180.0000 + 2.0 2 * n=_ si_ * 0.2333 2 180.0000 + 2.0 3 * n=_1 n=_1 * 1.5000 2 180.0000 + 2.0 3 * n=_1 n=_2 * 1.5000 2 180.0000 + 2.0 3 * n=_1 n=_3 * 15.0000 2 180.0000 + 2.0 3 * n=_1 n_ * 0.7500 2 180.0000 + 2.0 3 * n=_1 na_ * 0.0000 0 0.0000 + 2.0 3 * n=_1 np_ * 1.5000 2 180.0000 + 2.0 3 * n=_1 np_ h_ 0.7500 2 180.0000 + 2.0 3 * n=_1 o_ * 0.7000 2 180.0000 + 2.0 3 * n=_1 s_ * 0.7000 2 180.0000 + 2.0 3 * n=_1 si_ * 0.2333 2 180.0000 + 2.0 3 * n=_2 n=_2 * 7.5000 2 180.0000 + 2.0 3 * n=_2 n=_3 * 1.5000 2 180.0000 + 2.0 3 * n=_2 n_ * 0.7500 2 180.0000 + 2.0 3 * n=_2 na_ * 0.0000 0 0.0000 + 2.0 3 * n=_2 np_ * 1.5000 2 180.0000 + 2.0 3 * n=_2 np_ h_ 0.7500 2 180.0000 + 2.0 3 * n=_2 o_ * 0.7000 2 180.0000 + 2.0 3 * n=_2 s_ * 0.7000 2 180.0000 + 2.0 3 * n=_2 si_ * 0.2333 2 180.0000 + 2.0 3 * n=_3 n=_3 * 15.0000 2 180.0000 + 2.0 3 * n=_3 n_ * 0.7500 2 180.0000 + 2.0 3 * n=_3 na_ * 0.0000 0 0.0000 + 2.0 3 * n=_3 np_ * 1.5000 2 180.0000 + 2.0 3 * n=_3 np_ h_ 0.7500 2 180.0000 + 2.0 3 * n=_3 o_ * 0.7000 2 180.0000 + 2.0 3 * n=_3 s_ * 0.7000 2 180.0000 + 2.0 3 * n=_3 si_ * 0.2333 2 180.0000 + 2.0 2 * n_ n_ * 0.3750 2 180.0000 + 2.0 2 * n_ na_ * 0.0000 0 0.0000 + 2.0 2 * n_ np_ * 0.7500 2 180.0000 + 2.0 2 * n_ np_ h_ 0.3750 2 180.0000 + 2.0 2 * n_ o_ * 0.5000 2 180.0000 + 2.0 2 * n_ s_ * 0.5000 2 180.0000 + 2.0 2 * n_ si_ * 0.0000 0 0.0000 + 2.0 2 * na_ na_ * 0.2500 3 0.0000 + 2.0 2 * na_ np_ * 0.0000 0 0.0000 + 2.0 2 * na_ o_ * 0.0975 3 0.0000 + 2.0 2 * na_ s_ * 0.0975 3 0.0000 + 2.0 2 * na_ si_ * 0.0667 3 0.0000 + 2.0 2 * np_ np_ * 11.0000 2 180.0000 + 2.0 2 * np_ np_ h_ 5.5000 2 180.0000 + 2.0 2 * np_ o_ * 1.0000 2 180.0000 + 2.0 2 h_ np_ o_ * 0.5000 2 180.0000 + 2.0 2 * np_ op_ * 11.0000 2 180.0000 + 2.0 2 h_ np_ op_ * 5.5000 2 180.0000 + 2.0 2 * np_ s_ * 1.0000 2 180.0000 + 2.0 2 h_ np_ s_ * 0.5000 2 180.0000 + 2.0 2 * np_ si_ * 0.2500 2 180.0000 + 2.0 2 h_ np_ si_ * 0.1250 2 180.0000 + 2.0 2 * np_ sp_ * 10.0000 2 180.0000 + 2.0 2 h_ np_ sp_ * 5.5000 2 180.0000 + 2.0 2 * o_ o_ * 1.0000 3 0.0000 + 2.0 2 * o_ p_ * 0.3750 3 0.0000 + 2.0 2 * o_ s_ * 1.0000 3 0.0000 + 2.0 2 * o_ si_ * 0.3333 3 0.0000 + 2.0 2 * p_ s_ * 0.3750 3 0.0000 + 2.0 2 * p_ si_ * 0.0000 3 0.0000 + 2.0 2 * s_ s_ * 5.5000 2 0.0000 + 2.0 2 * s_ si_ * 0.2333 3 0.0000 + 2.0 2 * si_ si_ * 0.1667 3 0.0000 + + +#torsion_3 cff91 + +> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0) +!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- ------- + 3.0 10 oah az oah hoa 0.2821 0.0 -0.0644 0.0 0.0752 0.0 + 3.0 10 oas az oah hoa 0.0574 0.0 -0.3288 0.0 0.1277 0.0 + 3.0 10 ob az oah hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0 + 3.0 10 oah az oas sz 1.5821 0.0 2.8457 0.0 0.8378 0.0 + 3.0 10 oas az oas sz -4.8417 0.0 -0.6233 0.0 -1.7530 0.0 + 3.0 10 ob az oas sz -0.0282 0.0 5.2299 0.0 -1.6555 0.0 + 3.0 10 oah az ob hb 8.3762 0.0 0.4366 0.0 -0.2767 0.0 + 3.0 10 oah az ob sz 1.1339 0.0 -0.4378 0.0 0.2658 0.0 + 3.0 10 oas az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0 + 3.0 10 oas az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0 + 3.0 10 ob az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0 + 3.0 10 ob az ob hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0 + 3.0 10 ob az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0 + 2.1 8 br c c br 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 br c c c 0.0000 0.0 0.0000 0.0 0.1500 0.0 + 2.1 8 br c c cl 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 br c c f 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 br c c h 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 c c c c 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0 + 1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0 + 1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 1.0 1 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 1.0 1 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 2.1 8 c c c c_0 0.0929 0.0 0.0689 0.0 -0.2466 0.0 + 2.1 8 c c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 c c c cl 0.0000 0.0 0.0000 0.0 0.1500 0.0 + 2.1 8 c c c f 0.0000 0.0 0.0000 0.0 0.1500 0.0 + 2.1 8 c c c h 0.0000 0.0 0.0316 0.0 -0.1681 0.0 + 1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0 + 1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0 + 1.1 1 c c c n= 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.1 1 c c c n=1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.1 1 c c c n=2 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 7 c c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0 + 1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0 + 1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 2.1 6 c c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0 + 2.0 5 c c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0 + 1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0 + 2.2 9 c c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.3 1 c- c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0 + 1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c= c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c= c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 1.0 1 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c=1 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 1.0 1 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 2.1 8 c_0 c c c_0 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 1.3 1 c_0 c c c_1 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 2.1 8 c_0 c c cp 0.0929 0.0 0.0689 0.0 -0.2466 0.0 + 2.1 8 c_0 c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0 + 1.3 1 c_0 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 c_0 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.0 1 c_1 c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c_1 c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 c_1 c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c_1 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c_1 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.3 1 c_1 c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 cl c c cl 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 cl c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 cl c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.2 9 cp c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 2.1 8 f c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 f c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 h c c h -0.1432 0.0 0.0617 0.0 -0.1083 0.0 + 1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0 + 1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0 + 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.1 1 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.1 1 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 2.1 7 h c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0 + 1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0 + 1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0 + 1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 2.1 6 h c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0 + 2.0 5 h c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0 + 1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0 + 2.2 9 h c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 1.3 1 n c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 7 n_2 c c n_2 0.0000 0.0 0.0060 0.0 -0.1441 0.0 + 2.1 7 n_2 c c o_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0 + 1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0 + 1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 2.1 6 o_2 c c o_2 -0.6070 0.0 0.0060 0.0 -0.1441 0.0 + 2.0 5 oz c c oz -0.6070 0.0 0.0060 0.0 -0.1441 0.0 + 1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0 + 1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0 + 1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0 + 1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 1.0 1 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 1.0 1 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 2.1 8 c c c_0 c 0.2904 0.0 1.0177 0.0 -0.1085 0.0 + 2.1 8 c c c_0 cp 0.2904 0.0 1.0177 0.0 -0.1085 0.0 + 2.1 8 c c c_0 h 0.3055 0.0 0.6703 0.0 -0.2816 0.0 + 2.1 8 c c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0 + 2.1 8 cp c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0 + 2.1 8 h c c_0 c -0.4768 0.0 0.6051 0.0 -0.1205 0.0 + 2.1 8 h c c_0 cp -0.4768 0.0 0.6051 0.0 -0.1205 0.0 + 2.1 8 h c c_0 h -0.5265 0.0 0.3627 0.0 -0.1792 0.0 + 2.1 8 h c c_0 o_1 -0.9975 0.0 0.9060 0.0 -0.0195 0.0 + 1.0 1 o c c_0 h -0.0390 0.0 1.4052 0.0 0.0757 0.0 + 1.0 1 o c c_0 o_1 0.6444 0.0 0.7897 0.0 1.0604 0.0 + 2.1 8 c c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 + 2.1 8 c c c_1 o_1 0.0442 0.0 0.0292 0.0 0.0562 0.0 + 2.1 8 c c c_1 o_2 1.8341 0.0 2.0603 0.0 -0.0195 0.0 + 2.1 8 h c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 + 2.1 8 h c c_1 o_1 -0.1804 0.0 0.0012 0.0 0.0371 0.0 + 2.1 8 h c c_1 o_2 -0.6359 0.0 1.4807 0.0 -0.0438 0.0 + 1.0 1 n c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.0 1 n c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 n+ c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.3 1 n+ c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 2.0 1 h c cp cp -0.2801 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0 + 1.0 1 c c n c_1 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0 + 1.3 1 c- c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.0 1 c_1 c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0 + 1.0 1 c_1 c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.0 1 c_1 c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0 + 1.0 1 h c n c_1 0.0219 0.0 -0.0260 0.0 0.0714 0.0 + 1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0 + 1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0 + 1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 1 c_0 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 1 c_1 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0 + 1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0 + 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 1.1 1 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 1.1 1 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 2.1 7 c c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 c c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 c c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0 + 2.1 7 h c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 h c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 h c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0 + 1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0 + 1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0 + 1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0 + 1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0 + 1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0 + 1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0 + 1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0 + 1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0 + 1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0 + 1.0 1 c c o c_0 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 1 c_0 c o c_0 -1.8534 0.0 0.1981 0.0 0.2423 0.0 + 1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.3966 0.0 + 1.0 1 h c o c_0 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 2.1 6 c c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.1 7 c c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0 + 2.1 6 c_1 c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.1 6 h c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.1 7 h c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0 + 2.0 5 c c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.0 5 h c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.0 5 oz c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0 + 1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0 + 1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0 + 1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0 + 1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0 + 1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0 + 1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0 + 1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0 + 2.2 9 c c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 c c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 c c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 c c si si -0.3500 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 4 h c sio c -1.3513 0.0 0.0000 0.0 -0.0580 0.0 + 1.0 4 h c sio h -0.9301 0.0 0.0000 0.0 -0.1259 0.0 + 1.0 4 h c sio osi -1.3513 0.0 0.0000 0.0 -0.0580 0.0 + 1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0 + 1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 1.0 1 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=1 c 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 1.0 1 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=2 c 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 2.1 8 o_1 c_0 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 1.0 1 o_1 c_0 o c 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 2.1 8 n_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 2.1 6 o_1 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 2.1 6 o_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 1.0 1 h c_1 n c_1 0.1907 0.0 1.1212 0.0 0.0426 0.0 + 1.0 1 n c_1 n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.0 1 o_1 c_1 n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0 + 1.0 1 o_1 c_1 n c_1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 1 o_1 c_1 n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0 + 2.1 8 c c_1 n_2 c -0.7532 0.0 2.7392 0.0 0.0907 0.0 + 2.1 8 c c_1 n_2 hn2 -0.8236 0.0 2.1467 0.0 -0.2142 0.0 + 2.1 8 cp c_1 n_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 cp c_1 n_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 cp c_1 n_2 hn2 -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 h c_1 n_2 c 0.3345 0.0 2.5838 0.0 -0.4006 0.0 + 2.1 8 h c_1 n_2 hn2 -0.0078 0.0 2.6186 0.0 -0.0900 0.0 + 2.1 7 o_1 c_1 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_1 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_1 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 1.0 1 o_1 c_1 o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0 + 2.1 8 * c_1 o_2 * -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 2.1 8 c c_1 o_2 c -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 2.1 8 c c_1 o_2 ho2 -2.9126 0.0 1.0199 0.0 -0.2077 0.0 + 2.1 6 c=1 c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 6 cp c_1 o_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 6 cp c_1 o_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 6 cp c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 h c_1 o_2 c -0.9993 0.0 0.2131 0.0 -0.4274 0.0 + 2.1 8 h c_1 o_2 ho2 -1.4540 0.0 0.8387 0.0 -0.4912 0.0 + 2.1 6 o_1 c_1 o_2 c 0.0000 0.0 2.2089 0.0 0.0000 0.0 + 2.1 6 o_1 c_1 o_2 cp 0.0000 0.0 2.2089 0.0 0.0000 0.0 + 2.1 6 o_1 c_1 o_2 ho2 0.0000 0.0 2.2089 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 n_2 c -1.0632 0.0 1.5632 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 n_2 cp -1.0632 0.0 1.5632 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 n_2 hn2 -1.0632 0.0 1.5632 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 n_2 c -1.7177 0.0 1.8863 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 n_2 cp -1.7177 0.0 1.8863 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 n_2 hn2 -1.7177 0.0 1.8863 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 o_2 c 0.0000 0.0 1.8099 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 o_2 cp 0.0000 0.0 1.8099 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 o_2 ho2 0.0000 0.0 1.8099 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 2.1 8 c_0 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 2.1 8 c_0 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 2.1 6 c_1 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 2.1 6 c_1 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0 + 1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 2.1 7 cp cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0 + 1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0 + 1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0 + 1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 2.1 6 cp cp cp o_2 0.0000 0.0 2.5372 0.0 0.0000 0.0 + 1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0 + 2.0 5 cp cp cp oz 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 3.1 12 cp cp cp p= 0.0000 0.0 5.4768 0.0 0.0000 0.0 + 2.2 9 cp cp cp si 0.0000 0.0 4.3270 0.0 0.0000 0.0 + 1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0 + 1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0 + 2.1 7 h cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0 + 1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0 + 1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 2.1 6 h cp cp o_2 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0 + 2.0 5 h cp cp oz 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 3.1 12 h cp cp p= 0.0000 0.0 2.2698 0.0 0.0000 0.0 + 2.2 9 h cp cp si 0.0000 0.0 1.5093 0.0 0.0000 0.0 + 1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0 + 1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0 + 1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0 + 1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0 + 1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0 + 1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0 + 2.1 7 cp cp n_2 c_1 0.0000 0.0 0.8107 0.0 0.0000 0.0 + 2.1 7 cp cp n_2 c_2 0.0000 0.0 0.8107 0.0 0.0000 0.0 + 2.1 7 cp cp n_2 hn2 0.0000 0.0 0.6107 0.0 0.0000 0.0 + 1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0 + 1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0 + 1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0 + 1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0 + 1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0 + 1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0 + 1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0 + 1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0 + 1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0 + 1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0 + 1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0 + 1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0 + 1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0 + 1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0 + 1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0 + 1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0 + 1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0 + 1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0 + 1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0 + 1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0 + 1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0 + 1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0 + 1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0 + 1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0 + 1.4 1 cp cp o c 0.0000 0.0 1.5000 0.0 0.0000 0.0 + 1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 2.1 6 cp cp o_2 c_1 0.0000 0.0 0.4561 0.0 0.0000 0.0 + 2.1 7 cp cp o_2 c_2 0.0000 0.0 0.4961 0.0 0.0000 0.0 + 1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0 + 1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0 + 1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0 + 2.0 5 cp cp oz cz -2.4045 0.0 0.4561 0.0 0.0000 0.0 + 2.0 5 h cp oz cz 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 * cp p= * -0.2717 0.0 1.1901 0.0 0.0000 0.0 + 3.1 12 cp cp p= h -0.2717 0.0 1.1901 0.0 0.0000 0.0 + 3.1 12 cp cp p= n= -0.2717 0.0 1.1901 0.0 0.0000 0.0 + 2.2 9 cp cp si c 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 2.2 9 cp cp si h 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 2.2 9 cp cp si si 0.0000 0.0 -0.1000 0.0 -0.0231 0.0 + 1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0 + 1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0 + 1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0 + 1.1 1 nr cr n= c -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 nr cr n=1 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 nr cr n=2 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 n= cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 n=1 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 n=2 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 2.0 5 oo cz oz c -4.2342 0.0 1.8099 0.0 0.0000 0.0 + 2.0 5 oo cz oz cp -3.4253 0.0 2.3292 0.0 0.0000 0.0 + 2.0 5 oo cz oz ho2 -3.0147 0.0 1.6536 0.0 0.0000 0.0 + 2.0 5 oz cz oz c -4.0149 0.0 1.8643 0.0 0.0000 0.0 + 2.0 5 oz cz oz cp -3.2773 0.0 1.3788 0.0 0.0000 0.0 + 2.0 5 oz cz oz ho2 -3.0513 0.0 1.4279 0.0 -0.1216 0.0 + 3.1 12 * n p= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 h* n p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 h* n p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 h* n p= o 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 * n= p= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= cl 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= cp 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= f 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= h 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= o 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 p= n= p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 p= n= p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0 + 1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0 + 1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0 + 3.1 12 * o p= * 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.1 12 h* o p= h 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.1 12 h* o p= n= 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.1 12 h* o p= o 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.0 10 az oas sz oas -4.8417 0.0 -0.6233 0.0 -1.7530 0.0 + 3.0 10 az oas sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 az oas sz osh 1.0239 0.0 0.2734 0.0 0.0173 0.0 + 3.0 10 az oas sz oss 0.2875 0.0 1.0574 0.0 -0.0222 0.0 + 3.0 10 az ob sz oas -23.4547 0.0 5.3019 0.0 1.7206 0.0 + 3.0 10 az ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 az ob sz osh -20.7064 0.0 4.3987 0.0 -0.5242 0.0 + 3.0 10 az ob sz oss -23.4547 0.0 5.3019 0.0 1.7206 0.0 + 3.0 10 hb ob sz oas -15.3826 0.0 -4.7952 0.0 0.6596 0.0 + 3.0 10 hb ob sz ob -12.5965 0.0 -5.0843 0.0 0.2414 0.0 + 3.0 10 hb ob sz osh -12.5965 0.0 -5.0843 0.0 0.2414 0.0 + 3.0 10 hb ob sz oss -15.3826 0.0 -4.7952 0.0 0.6596 0.0 + 3.0 10 hos ob sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0 + 3.0 10 sz ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 hos osh sz oas 1.1145 0.0 -0.4708 0.0 -0.3937 0.0 + 3.0 10 hos osh sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0 + 3.0 10 hos osh sz osh 0.4627 0.0 0.1147 0.0 0.0390 0.0 + 3.0 10 hos osh sz oss 2.3777 0.0 -0.0069 0.0 -0.5244 0.0 + 1.0 4 h* osi sio c -0.6741 0.0 0.3661 0.0 -0.1008 0.0 + 1.0 4 h* osi sio h -0.7720 0.0 0.9364 0.0 -0.1169 0.0 + 1.0 4 h* osi sio osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0 + 1.0 4 sio osi sio c 0.0000 0.0 0.0000 0.0 -0.1300 0.0 + 1.0 4 sio osi sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0 + 1.0 4 sio osi sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0 + 3.0 10 sz oss sz oas -0.3747 0.0 0.3232 0.0 -0.0194 0.0 + 3.0 10 sz oss sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 sz oss sz osh -0.2403 0.0 0.1673 0.0 0.0002 0.0 + 3.0 10 sz oss sz oss -0.3417 0.0 0.0961 0.0 0.1683 0.0 + 1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0 + 1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0 + 1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0 + 2.2 9 c si si c 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 c si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 c si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 c si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 cp si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 cp si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 cp si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 h si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 h si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 si si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + + +#wilson_out_of_plane cff91 + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L KChi Chi0 +!--- --- ----- ----- ----- ----- -------- --------- + 1.0 1 nr c+ nr nr 54.4060 0.0000 + 1.0 1 c c- o- o- 44.1500 0.0000 + 1.0 1 h c- o- o- 45.7520 0.0000 + 1.0 1 c c= c c= 2.0568 0.0000 + 1.0 1 c c= c= h 2.0765 0.0000 + 1.0 1 c= c= h h 2.8561 0.0000 + 1.0 1 c c_0 c o_1 38.7949 0.0000 + 1.0 1 c c_0 cp o_1 38.7949 0.0000 + 1.0 1 c c_0 h o_1 38.4069 0.0000 + 1.0 1 c c_0 o o_1 46.9264 0.0000 + 1.0 1 cp c_0 cp o_1 38.7949 0.0000 + 1.0 1 cp c_0 h o_1 38.4069 0.0000 + 1.0 1 h c_0 h o_1 37.8733 0.0000 + 1.0 1 h c_0 o o_1 45.3800 0.0000 + 2.1 8 c c_1 n_2 o_1 24.3329 0.0000 + 2.1 8 c c_1 o_1 o_2 46.9264 0.0000 + 2.1 8 cp c_1 n_2 o_1 49.3740 0.0000 + 2.1 6 cp c_1 o_1 o_2 49.3740 0.0000 + 2.1 7 h c_1 n_2 o_1 23.1691 0.0000 + 2.1 8 h c_1 o_1 o_2 45.3800 0.0000 + 2.1 7 n_2 c_2 n_2 o_1 59.3740 0.0000 + 2.1 7 n_2 c_2 o_1 o_2 49.3740 0.0000 + 2.1 7 o_1 c_2 o_2 o_2 51.6374 0.0000 + 2.0 5 c cp cp cp 7.8153 0.0000 + 1.0 1 c cp cp cp 6.9644 0.0000 + 1.3 1 c cp cp np 10.4920 0.0000 + 2.1 6 c_1 cp cp cp 17.0526 0.0000 + 1.0 1 cp cp cp cp 7.1794 0.0000 + 3.1 12 cp cp cp h 4.8912 0.0000 + 1.0 1 cp cp cp h 7.6012 0.0000 + 2.1 7 cp cp cp n_2 17.0526 0.0000 + 1.0 1 cp cp cp nh 8.3206 0.0000 + 1.0 1 cp cp cp nn 10.7855 0.0000 + 1.0 1 cp cp cp o 13.0421 0.0000 + 2.1 6 cp cp cp o_2 -8.8126 0.0000 + 2.0 5 cp cp cp oz 19.8126 0.0000 + 3.1 12 cp cp cp p= 6.7092 0.0000 + 2.2 9 cp cp cp si 5.3654 0.0000 + 1.0 1 cp cp h nh 7.9682 0.0000 + 1.0 1 cp cp h np 10.4920 0.0000 + 1.0 1 cp cp h op 8.1654 0.0000 + 1.0 1 cp cp h sp 5.5684 0.0000 + 1.0 1 h cp nh nh 10.2877 0.0000 + 1.0 1 h cp nh np 8.8464 0.0000 + 1.0 1 h cp np np 14.3802 0.0000 + 1.0 1 h cp np op 10.8102 0.0000 + 1.0 1 h cp np sp 7.3414 0.0000 + 1.0 1 nn cp np np 15.0921 0.0000 + 1.1 1 n= cr nr nr 54.4060 0.0000 + 2.0 5 oo cz oz oz 51.6374 0.0000 + 1.0 1 c n c c_1 0.0000 0.0000 + 1.0 1 c n c_1 h* 0.0000 0.0000 + 1.0 1 c_1 n c_1 h* 0.0000 0.0000 + 1.0 1 c_1 n h* h* 0.0000 0.0000 + 1.1 1 c n= cr h* 0.3176 0.0000 + 2.1 8 c n_2 c_1 hn2 -5.3119 0.0000 + 2.1 7 c n_2 c_2 hn2 -5.3119 0.0000 + 2.1 8 c_1 n_2 cp hn2 4.4181 0.0000 + 2.1 8 c_1 n_2 hn2 hn2 -6.5636 0.0000 + 2.1 7 c_2 n_2 cp hn2 4.4181 0.0000 + 2.1 7 c_2 n_2 hn2 hn2 -6.5636 0.0000 + 1.0 1 c na c c 0.0000 0.0000 + 1.0 1 c na c h* 0.0000 0.0000 + 1.0 1 c na h* h* 0.0000 0.0000 + 1.0 1 cp nh cp h* 5.9154 0.0000 + 1.0 1 cp nh h* np 4.9959 0.0000 + 1.0 1 cp nn h* h* 0.0000 0.0000 + 1.0 1 c nr c+ h* 0.3176 0.0000 + 1.0 1 c+ nr h* h* 1.0035 0.0000 + 1.1 1 cr nr h* h* 1.0035 0.0000 + 3.0 10 az ob hb sz 116.0100 3.8934 + + +#wilson_out_of_plane cff91_auto + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L KChi Chi0 +!--- --- ----- ----- ----- ----- -------- --------- + 2.0 1 * c'_ * * 36.0000 0.0000 + 2.0 1 * c+_ * * 54.4060 0.0000 + 2.0 1 * c=_ * * 2.0568 0.0000 + 2.0 1 * cp_ * * 10.0000 0.0000 + 2.0 1 * n=_ * * 0.5000 0.0000 + 2.0 1 * n_ * * 0.1000 0.0000 + 2.0 1 * na_ * * 0.0000 0.0000 + 2.0 1 * np_ * * 5.5000 0.0000 + 2.0 1 * nr_ * * 1.0035 0.0000 + 2.0 1 * o_ * * 0.0000 0.0000 + 2.0 1 * p_ * * 0.0000 0.0000 + 2.0 1 * s_ * * 0.0000 0.0000 + + +#nonbond(9-6) cff91 + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@type r-eps +@combination sixth-power + +!Ver Ref I r eps +!--- --- ----- ------------- ----------- + 2.1 11 Ag 3.0222 4.10020 + 2.1 11 Al 2.9964 3.32320 + 2.1 11 Au 3.0177 6.09800 + 2.0 3 Br 4.2150 0.30500 + 2.0 3 Cl 3.9150 0.30500 + 2.1 11 Cr 2.6764 5.80440 + 2.1 11 Cu 2.6775 3.81870 + 2.1 11 Fe 2.6595 13.88920 + 2.1 11 K 4.8858 0.74410 + 2.1 11 Li 3.2494 0.72140 + 2.1 11 Mo 2.9184 9.78710 + 2.1 11 Na 3.9624 0.73800 + 2.1 11 Ni 2.6105 5.07370 + 2.1 11 Pb 3.6541 34.18600 + 2.1 11 Pd 2.8810 6.08460 + 2.1 11 Pt 2.9034 9.14470 + 2.1 11 Sn 2.9927 4.84330 + 2.1 11 W 2.9344 12.04700 + 2.1 8 ar 3.8400 0.24640 + 3.0 10 az 0.0001 0.00000 + 2.1 8 br 4.3000 0.34890 + 2.0 1 c 4.0100 0.05400 + 2.0 1 c+ 3.3080 0.12000 + 2.0 1 c- 3.9080 0.12000 + 2.1 8 c= 3.9000 0.06400 + 2.0 1 c= 4.0100 0.06400 + 2.0 1 c=1 4.0100 0.06400 + 2.0 1 c=2 4.0100 0.06400 + 2.0 1 c_0 3.3080 0.12000 + 2.1 6 c_1 3.8100 0.12000 + 2.1 7 c_2 3.8100 0.12000 + 2.1 8 ca+ 3.9800 0.30150 + 2.1 8 cl 3.9200 0.22470 + 2.0 1 cp 4.0100 0.06400 + 2.0 1 cr 3.3080 0.12000 + 2.0 1 ct 4.0100 0.06400 + 2.0 5 cz 3.9000 0.06400 + 2.1 8 f 3.2000 0.05980 + 2.0 1 h 2.9950 0.02000 + 2.0 1 h* 1.0980 0.01300 + 2.0 1 h+ 1.0980 0.01300 + 3.0 10 hb 1.2149 5.23020 + 2.1 8 he 2.9000 0.02030 + 2.1 7 hn2 1.6500 0.01300 + 2.1 6 ho2 1.1100 0.01300 + 2.0 5 ho2 1.0100 0.15000 + 3.0 10 hoa 1.2879 3.68600 + 3.0 10 hos 2.3541 0.09880 + 2.2 9 hsi 2.9400 0.02300 + 2.0 3 i 4.8000 0.40000 + 2.1 8 kr 4.3000 0.40280 + 2.0 1 n 4.0700 0.10600 + 2.0 1 n+ 3.2620 0.06500 + 3.1 12 n= 3.8000 0.08000 + 2.0 1 n= 4.1210 0.06200 + 2.0 1 n=1 4.1210 0.06200 + 2.0 1 n=2 4.1210 0.06200 + 2.1 7 n_2 3.6000 0.10600 + 2.0 1 na 4.0700 0.06500 + 2.1 8 ne 3.1300 0.07090 + 2.0 1 nh 4.0700 0.13400 + 2.0 1 nn 4.0700 0.06500 + 2.0 1 np 3.5700 0.04100 + 2.0 1 nr 4.0700 0.10600 + 2.0 1 nt 3.5700 0.06500 + 2.1 8 nz 3.7500 0.06500 + 2.0 1 nz 3.5700 0.06500 + 2.0 1 o 3.5350 0.24000 + 2.0 1 o* 3.6080 0.27400 + 2.0 1 o- 3.5960 0.16700 + 2.1 8 o= 3.5350 0.06000 + 2.1 6 o_1 3.3000 0.26700 + 2.0 1 o_1 3.5350 0.26700 + 2.1 6 o_2 3.4200 0.24000 + 3.0 10 oah 3.7245 0.10260 + 3.0 10 oas 5.2591 0.01290 + 3.0 10 ob 5.2191 0.01350 + 2.0 5 oo 3.2000 0.25700 + 2.0 1 op 3.5350 0.10900 + 3.0 10 osh 3.4618 0.15910 + 1.0 4 osi 3.3500 0.24000 + 3.0 10 oss 3.4506 0.16220 + 2.0 5 oz 3.3200 0.24000 + 2.0 3 p 4.2950 0.21500 + 3.1 12 p= 4.3000 0.21500 + 2.0 1 s 4.0270 0.07100 + 2.1 8 s' 4.0270 0.25000 + 2.0 1 s' 4.0270 0.07100 + 2.2 9 si 4.4500 0.19000 + 2.0 3 si 4.4350 0.09500 + 1.0 4 sio 4.2840 0.07000 + 2.0 1 sp 4.0270 0.07100 + 3.0 10 sz 0.0001 0.00000 + 2.1 8 xe 4.5600 0.45500 + + +#bond-bond cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!--- --- ----- ----- ----- -------- + 3.0 10 oah az oah 16.7944 + 3.0 10 oah az oas 25.1407 + 3.0 10 oah az ob 41.5999 + 3.0 10 oas az oas -108.1740 + 3.0 10 oas az ob 52.7878 + 1.0 1 c c c 0.0000 + 1.0 1 c c c- 16.4650 + 1.0 1 c c c= 7.7827 + 1.0 1 c c c=1 7.7827 + 1.0 1 c c c=2 7.7827 + 1.0 1 c c c_0 16.1683 + 2.1 8 c c c_1 5.4199 + 1.3 1 c c cp 0.0000 + 1.0 1 c c h 3.3872 + 1.0 1 c c n 3.5446 + 1.0 1 c c n+ 16.4280 + 1.1 1 c c n= 22.7100 + 1.1 1 c c n=1 22.7100 + 1.1 1 c c n=2 22.7100 + 2.1 7 c c n_2 11.1849 + 1.0 1 c c na 4.6217 + 1.0 1 c c nr 22.7100 + 1.0 1 c c o 11.4318 + 2.1 6 c c o_2 23.2647 + 1.0 4 c c oz 23.2647 + 1.0 1 c c s 10.9186 + 1.0 1 c- c h -1.1701 + 1.3 1 c- c n 0.0000 + 1.0 1 c= c c= 3.3730 + 1.0 1 c= c c=1 3.3730 + 1.0 1 c= c c=2 3.3730 + 1.0 1 c= c h 9.9922 + 1.0 1 c=1 c c=1 3.3730 + 1.0 1 c=1 c c=2 3.3730 + 1.0 1 c=1 c h 9.9922 + 1.0 1 c=2 c c=2 3.3730 + 1.0 1 c=2 c h 9.9922 + 1.0 1 c_0 c h 2.2522 + 1.0 1 c_0 c o 6.2211 + 2.1 8 c_1 c h 0.7115 + 1.0 1 c_1 c n -3.8353 + 1.3 1 c_1 c n+ 0.0000 + 1.0 1 cp c h 2.9168 + 1.0 1 h c h 5.3316 + 1.0 1 h c n 15.2994 + 1.0 1 h c n+ -1.4797 + 1.1 1 h c n= 5.6638 + 1.1 1 h c n=1 5.6638 + 1.1 1 h c n=2 5.6638 + 2.1 7 h c n_2 16.1478 + 1.0 1 h c na 12.4260 + 1.0 1 h c nr 5.6638 + 1.0 1 h c o 23.1979 + 2.1 6 h c o_2 5.6454 + 1.0 4 h c oz 5.6454 + 1.0 1 h c s 7.0463 + 2.2 9 h c si 1.6561 + 1.0 4 h c sio 6.3820 + 2.1 6 o_2 c o_2 8.2983 + 1.0 4 oz c oz 8.2983 + 1.0 1 s c s -22.3144 + 1.0 1 nr c+ nr 88.8170 + 1.0 1 c c- o- 57.8750 + 1.0 1 h c- o- 55.5960 + 1.0 1 o- c- o- 166.5900 + 1.0 1 c c= c 3.3730 + 1.0 1 c c= c= 17.7913 + 1.0 1 c c= c=1 17.7913 + 1.0 1 c c= c=2 17.7913 + 1.0 1 c c= h 3.4394 + 1.0 1 c= c= h 10.1047 + 1.0 1 c=1 c= h 10.1047 + 1.0 1 c=2 c= h 10.1047 + 1.0 1 h c= h 4.8506 + 2.1 8 o- c= o- 170.0000 + 2.1 8 s' c= s' 120.0000 + 1.0 1 c c=1 c 3.3730 + 1.0 1 c c=1 c= 17.7913 + 1.0 1 c c=1 c=1 17.7913 + 1.0 1 c c=1 c=2 17.7913 + 1.0 1 c c=1 h 3.4394 + 1.0 1 c= c=1 h 10.1047 + 1.0 1 c=1 c=1 h 10.1047 + 1.0 1 c=2 c=1 h 10.1047 + 1.0 1 h c=1 h 4.8506 + 1.0 1 c c=2 c 3.3730 + 1.0 1 c c=2 c= 17.7913 + 1.0 1 c c=2 c=1 17.7913 + 1.0 1 c c=2 c=2 17.7913 + 1.0 1 c c=2 h 3.4394 + 1.0 1 c= c=2 h 10.1047 + 1.0 1 c=1 c=2 h 10.1047 + 1.0 1 c=2 c=2 h 10.1047 + 1.0 1 h c=2 h 4.8506 + 1.0 1 c c_0 c -7.1992 + 1.0 1 c c_0 h -6.8198 + 1.0 1 c c_0 o_1 77.5201 + 1.0 1 h c_0 h -1.1646 + 1.0 1 h c_0 o_1 72.7273 + 1.0 1 o c_0 o_1 210.1813 + 2.1 8 c c_1 n_2 56.4788 + 2.1 8 c c_1 o_1 46.0685 + 2.1 8 c c_1 o_2 19.1069 + 2.1 8 cp c_1 n_2 69.9445 + 2.1 6 cp c_1 o_1 116.9445 + 2.1 6 cp c_1 o_2 69.9445 + 2.1 8 h c_1 n_2 2.8000 + 2.1 8 h c_1 o_1 42.1741 + 2.1 8 h c_1 o_2 33.1111 + 1.0 1 n c_1 n 25.9530 + 1.0 1 n c_1 o_1 138.4954 + 2.1 8 n_2 c_1 o_1 116.9445 + 2.1 8 n_2 c_1 o_2 84.5263 + 2.1 6 o_1 c_1 o_2 121.4880 + 2.1 7 n_2 c_2 n_2 84.5263 + 2.1 7 n_2 c_2 o_1 115.4645 + 2.1 7 n_2 c_2 o_2 84.5263 + 2.1 7 o_1 c_2 o_2 122.4966 + 2.1 7 o_2 c_2 o_2 83.7102 + 1.0 1 c cp cp 12.0676 + 1.3 1 c cp np 0.0000 + 2.1 6 c_1 cp cp 37.8749 + 1.0 1 cp cp cp 68.2856 + 1.0 1 cp cp h 1.0795 + 2.1 7 cp cp n_2 37.8749 + 1.0 1 cp cp nh 70.0451 + 1.0 1 cp cp nn 46.9513 + 1.0 1 cp cp np 104.8601 + 1.0 1 cp cp o 48.4754 + 2.1 6 cp cp o_2 30.3889 + 1.0 1 cp cp op 80.0290 + 1.0 4 cp cp oz 30.3889 + 2.2 9 cp cp si 21.3938 + 1.0 1 cp cp sp 72.5954 + 1.0 1 h cp nh 0.8510 + 1.0 1 h cp np 11.4027 + 2.1 6 h cp o_2 4.5800 + 1.0 1 h cp op 2.1806 + 1.0 4 h cp oz 4.5800 + 1.0 1 h cp sp -1.0209 + 1.0 1 nh cp nh 97.2420 + 1.0 1 nh cp np 124.5049 + 1.0 1 nn cp np 99.2160 + 1.0 1 np cp np 125.0057 + 1.0 1 np cp op 139.6091 + 1.0 1 np cp sp 123.7272 + 1.1 1 n= cr nr 116.9445 + 1.1 1 n=1 cr nr 116.9445 + 1.1 1 n=2 cr nr 116.9445 + 1.1 1 nr cr nr 25.9530 + 1.0 4 oo cz oz 122.4966 + 1.0 4 oz cz oz 83.7102 + 1.0 1 c n c -1.4980 + 1.0 1 c n c_1 12.1186 + 1.0 1 c n h* -3.4710 + 1.0 1 c_1 n c_1 25.9530 + 1.0 1 c_1 n h* -4.3126 + 1.0 1 h* n h* -0.5655 + 1.0 1 c n+ c 14.9590 + 1.0 1 c n+ h+ 8.6951 + 1.0 1 h+ n+ h+ 2.8266 + 1.1 1 c n= cr 48.6960 + 2.1 8 c n_2 c_1 27.8556 + 2.1 7 c n_2 c_2 27.8556 + 2.1 7 c n_2 hn2 5.2897 + 2.1 8 c_1 n_2 cp 41.4233 + 2.1 8 c_1 n_2 hn2 8.6253 + 2.1 7 c_2 n_2 cp 41.4233 + 2.1 7 c_2 n_2 hn2 8.6253 + 2.1 7 cp n_2 hn2 8.2930 + 2.1 7 hn2 n_2 hn2 10.2817 + 1.0 1 c na c -2.1113 + 1.0 1 c na h* -6.4168 + 1.0 1 h* na h* -1.8749 + 1.0 1 cp nh cp 97.2420 + 1.0 1 cp nh h* 0.5187 + 1.1 1 cp nh hi 0.5187 + 1.0 1 cp nh np 99.0082 + 1.0 1 h* nh np 2.0609 + 1.1 1 hi nh np 2.0609 + 1.0 1 cp nn h* 4.5393 + 1.0 1 h* nn h* -9.9447 + 1.0 1 cp np cp 125.0057 + 1.0 1 cp np nh 94.4808 + 1.0 1 cp np np 140.0177 + 1.0 1 c nr c+ 48.6960 + 1.0 1 c nr h* 12.5630 + 1.0 1 c+ nr h* 15.7970 + 1.1 1 cr nr h* 0.0000 + 1.0 1 h* nr h* 1.4574 + 1.0 1 c o c -7.1131 + 1.0 1 c o c_0 26.1360 + 1.0 1 c o h* -9.6879 + 1.0 1 c_0 o h* -6.2138 + 1.0 1 cp o h* 20.6577 + 1.2 1 h* o* h* -9.5000 + 2.1 6 c o_2 c_1 45.4503 + 2.1 7 c o_2 c_2 42.0941 + 2.1 6 c_1 o_2 cp 69.5999 + 2.1 6 c_1 o_2 ho2 9.5671 + 2.1 7 c_2 o_2 cp 69.5999 + 2.1 7 c_2 o_2 ho2 6.9326 + 3.0 10 az oah hoa 1.0500 + 3.0 10 az oas sz 33.7345 + 3.0 10 az ob hb 28.4668 + 3.0 10 az ob sz 79.6629 + 3.0 10 hb ob sz -21.7346 + 1.0 1 cp op cp 109.9080 + 3.0 10 hos osh sz 8.8125 + 1.0 4 h* osi sio 6.3820 + 1.0 4 sio osi sio 41.1143 + 3.0 10 sz oss sz 178.8840 + 1.0 4 c oz cz 42.0941 + 1.0 4 cp oz cz 69.5999 + 1.0 4 cz oz h 9.8230 + 1.0 4 cz oz ho2 6.9326 + 3.1 12 h p= h 20.0000 + 4.0 13 o p o 0.0000 + 1.0 1 c s c -22.3144 + 1.0 1 c s h -0.5700 + 1.0 1 c s s -3.6612 + 1.0 1 h s h -0.9847 + 1.0 1 h s s -0.0556 + 2.1 8 o- s' o- 40.0000 + 2.2 9 c si c 3.7419 + 2.2 9 c si h 3.9264 + 2.2 9 c si si 2.3030 + 2.2 9 cp si h 3.9340 + 2.2 9 h si h 4.6408 + 2.2 9 h si si 3.5172 + 2.2 9 si si si 6.0704 + 1.0 4 c sio c 5.4896 + 1.0 4 c sio h 4.6016 + 1.0 4 c sio osi 5.4896 + 1.0 4 h sio h 2.9645 + 1.0 4 h sio osi 11.6183 + 1.0 4 osi sio osi 41.1143 + 1.0 1 cp sp cp 4.0747 + 3.0 10 oas sz osh 109.4200 + 3.0 10 oas sz oss 41.0346 + 3.0 10 ob sz osh 0.9313 + 3.0 10 ob sz oss 61.5679 + 3.0 10 osh sz osh 72.1792 + 3.0 10 osh sz oss 25.1384 + 3.0 10 oss sz oss 178.8840 + + +#bond-bond_1_3 cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K L K(b,b') +!--- --- ----- ----- ----- ----- -------- + 1.0 1 h c cp cp -3.4826 + 1.0 1 c cp cp cp 2.5085 + 1.0 1 c cp cp h 0.8743 + 2.1 8 cp cp cp cp 53.0000 + 1.0 1 cp cp cp cp -73.6169 + 1.0 1 cp cp cp h -6.2741 + 1.0 1 cp cp cp nh -40.3954 + 1.0 1 cp cp cp nn -9.7999 + 1.0 1 cp cp cp np -114.6133 + 1.0 1 cp cp cp o -2.2436 + 1.0 1 cp cp cp op -73.8410 + 1.0 1 cp cp cp sp -54.3603 + 1.0 1 h cp cp h -1.7077 + 1.0 1 h cp cp nh -6.2449 + 1.0 1 h cp cp nn -1.0746 + 1.0 1 h cp cp np 0.7474 + 1.0 1 h cp cp o 2.0517 + 1.0 1 h cp cp op -1.7133 + 1.0 1 h cp cp sp 0.5491 + 1.0 1 nh cp cp nh -71.6221 + 1.0 1 nh cp cp np -54.0505 + 1.0 1 np cp cp np -133.9418 + 1.0 1 np cp cp op -114.6594 + 1.0 1 np cp cp sp -87.1462 + 1.0 1 cp cp nh cp -40.3954 + 1.0 1 cp cp nh h* -23.4360 + 1.1 1 cp cp nh hi -23.4360 + 1.0 1 cp cp nh np -66.7435 + 1.0 1 h cp nh cp -6.2449 + 1.0 1 h cp nh h* -1.9118 + 1.1 1 h cp nh hi -1.9118 + 1.0 1 h cp nh np -1.3024 + 1.0 1 nh cp nh cp -71.6221 + 1.0 1 nh cp nh h* -16.8062 + 1.1 1 nh cp nh hi -16.8062 + 1.0 1 np cp nh cp -54.0505 + 1.0 1 np cp nh h* -33.0647 + 1.1 1 np cp nh hi -33.0647 + 1.0 1 cp cp nn h* 4.2366 + 1.0 1 np cp nn h* -5.1852 + 1.0 1 cp cp np cp -114.6133 + 1.0 1 cp cp np nh -66.7435 + 1.0 1 cp cp np np -149.4151 + 1.0 1 h cp np cp 0.7474 + 1.0 1 h cp np nh -1.3024 + 1.0 1 h cp np np -3.4334 + 1.0 1 nh cp np cp -54.0505 + 1.0 1 nn cp np cp 6.4383 + 1.0 1 np cp np cp -133.9418 + 1.0 1 op cp np cp -114.6594 + 1.0 1 op cp np np -101.5242 + 1.0 1 sp cp np cp -87.1462 + 1.0 1 sp cp np np -89.5542 + 1.0 1 cp cp o h* 1.1590 + 1.0 1 cp cp op cp -73.8410 + 1.0 1 h cp op cp -1.7133 + 1.0 1 np cp op cp -114.6594 + 1.0 1 cp cp sp cp -54.3603 + 1.0 1 h cp sp cp 0.5491 + 1.0 1 np cp sp cp -87.1462 + 1.0 1 cp nh np cp -54.0505 + 1.0 1 h* nh np cp -33.0647 + 1.1 1 hi nh np cp -33.0647 + 1.0 1 cp np np cp -133.9418 + + +#bond-angle cff91 + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!--- --- ----- ----- ----- ---------- ----------- + 3.0 10 oah az oah 21.5223 + 3.0 10 oah az oas 5.5077 45.3577 + 3.0 10 oah az ob 28.6676 39.7369 + 3.0 10 oas az oas 72.8961 + 3.0 10 oas az ob 56.3309 50.5314 + 1.0 1 c c c 8.0160 + 1.0 1 c c c* 17.6996 13.7504 + 1.0 1 c c c- 23.0840 19.1590 + 1.0 1 c c c= 15.9818 18.9779 + 1.0 1 c c c=1 15.9818 18.9779 + 1.0 1 c c c=2 15.9818 18.9779 + 2.1 8 c c c_1 18.1678 15.8758 + 1.3 1 c c cp 0.0000 0.0000 + 1.0 1 c c h 20.7540 11.4210 + 1.0 1 c c n -5.4790 4.6031 + 1.0 1 c c n+ 14.0620 49.7730 + 1.1 1 c c n= 19.2440 59.4220 + 1.1 1 c c n=1 19.2440 59.4220 + 1.1 1 c c n=2 19.2440 59.4220 + 2.1 7 c c n_2 18.3324 46.2073 + 1.0 1 c c na 6.0876 16.5702 + 1.0 1 c c nr 19.2440 59.4220 + 1.0 1 c c o 2.6868 20.4033 + 2.1 6 c c o_2 23.3920 47.9487 + 2.0 5 c c oz 23.3920 47.9487 + 1.0 1 c c s -3.5621 22.3865 + 1.0 1 c* c h 15.5988 14.6287 + 1.0 1 c- c h 11.8650 14.9650 + 1.3 1 c- c n 0.0000 0.0000 + 1.0 1 c= c c= 8.2266 + 1.0 1 c= c c=1 8.2266 8.2266 + 1.0 1 c= c c=2 8.2266 8.2266 + 1.0 1 c= c h 20.8767 14.2741 + 1.0 1 c=1 c c=1 8.2266 + 1.0 1 c=1 c c=2 8.2266 8.2266 + 1.0 1 c=1 c h 20.8767 14.2741 + 1.0 1 c=2 c c=2 8.2266 + 1.0 1 c=2 c h 20.8767 14.2741 + 1.0 1 c_0 c o -12.1485 6.5577 + 2.1 8 c_1 c h 12.4632 9.1765 + 1.0 1 c_1 c n -5.1640 17.3942 + 1.3 1 c_1 c n+ 0.0000 0.0000 + 1.0 1 cp c h 26.4608 11.7717 + 1.0 1 h c h 18.1030 + 1.0 1 h c n 10.6917 34.8907 + 1.0 1 h c n+ 15.8820 50.0180 + 1.1 1 h c n= 6.4066 46.3730 + 1.1 1 h c n=1 6.4066 46.3730 + 1.1 1 h c n=2 6.4066 46.3730 + 2.1 7 h c n_2 12.6574 48.1889 + 1.0 1 h c na 13.4582 42.4332 + 1.0 1 h c nr 6.4066 46.3730 + 1.0 1 h c o 4.6189 55.3270 + 2.1 6 h c o_2 8.6864 57.4975 + 2.0 5 h c oz 8.6864 57.4975 + 1.0 1 h c s 9.3225 44.9874 + 2.2 9 h c si 16.6908 18.2764 + 1.0 4 h c sio 14.7189 12.8694 + 1.0 1 s c s -20.1517 + 1.0 1 nr c+ nr 60.9880 + 1.0 1 c c- o- 51.5840 62.0560 + 1.0 1 h c- o- 36.5860 60.2920 + 1.0 1 o- c- o- 73.3500 + 1.0 1 c c= c 4.9578 + 1.0 1 c c= c= 31.5885 24.2252 + 1.0 1 c c= c=1 31.5885 24.2252 + 1.0 1 c c= c=2 31.5885 24.2252 + 1.0 1 c c= h 17.6452 15.3492 + 1.0 1 c= c= h 23.3588 19.0592 + 1.0 1 c=1 c= h 23.3588 19.0592 + 1.0 1 c=2 c= h 23.3588 19.0592 + 1.0 1 h c= h 17.9795 + 1.0 1 c c=1 c 4.9578 + 1.0 1 c c=1 c= 31.5885 24.2252 + 1.0 1 c c=1 c=1 31.5885 24.2252 + 1.0 1 c c=1 c=2 31.5885 24.2252 + 1.0 1 c c=1 h 17.6452 15.3492 + 1.0 1 c= c=1 h 23.3588 19.0592 + 1.0 1 c=1 c=1 h 23.3588 19.0592 + 1.0 1 c=2 c=1 h 23.3588 19.0592 + 1.0 1 h c=1 h 17.9795 + 1.0 1 c c=2 c 4.9578 + 1.0 1 c c=2 c= 31.5885 24.2252 + 1.0 1 c c=2 c=1 31.5885 24.2252 + 1.0 1 c c=2 c=2 31.5885 24.2252 + 1.0 1 c c=2 h 17.6452 15.3492 + 1.0 1 c= c=2 h 23.3588 19.0592 + 1.0 1 c=1 c=2 h 23.3588 19.0592 + 1.0 1 c=2 c=2 h 23.3588 19.0592 + 1.0 1 h c=2 h 17.9795 + 1.0 1 c c_0 c 13.7595 + 1.0 1 c c_0 h 10.1404 4.8798 + 1.0 1 c c_0 o_1 31.8455 46.6613 + 1.0 1 h c_0 h 9.2776 + 1.0 1 h c_0 o_1 12.4733 63.9355 + 1.0 1 o c_0 o_1 57.0987 79.4497 + 2.1 8 c c_1 n_2 25.3712 6.0803 + 2.1 8 c c_1 o_1 34.9982 37.1298 + 2.1 8 c c_1 o_2 1.3435 4.6978 + 2.1 8 cp c_1 n_2 72.8758 76.1093 + 2.1 6 cp c_1 o_1 72.8758 76.1093 + 2.1 6 cp c_1 o_2 72.8758 76.1093 + 2.1 8 h c_1 n_2 22.3253 31.3099 + 2.1 8 h c_1 o_1 15.2461 49.0551 + 2.1 8 h c_1 o_2 7.7210 19.8871 + 1.0 1 n c_1 n 68.0739 + 1.0 1 n c_1 o_1 62.7124 52.4045 + 2.1 8 n_2 c_1 o_1 32.8758 46.1093 + 2.1 6 o_1 c_1 o_2 76.2614 71.8761 + 2.1 7 n_2 c_2 n_2 49.0875 + 2.1 7 n_2 c_2 o_1 32.8758 46.1093 + 2.1 7 n_2 c_2 o_2 32.7624 39.0875 + 2.1 7 o_1 c_2 o_2 43.6008 31.8533 + 2.1 7 o_2 c_2 o_2 52.6457 + 1.0 1 c cp cp 47.0579 31.0771 + 1.3 1 c cp np 0.0000 0.0000 + 2.1 6 c_1 cp cp 23.6977 45.8865 + 1.0 1 cp cp cp 28.8708 + 1.0 1 cp cp h 20.0033 24.2183 + 2.1 7 cp cp n_2 35.8865 53.6977 + 1.0 1 cp cp nh 64.0522 87.1000 + 1.0 1 cp cp nn 39.4040 73.6548 + 1.0 1 cp cp np 42.9246 93.4857 + 1.0 1 cp cp o 58.4790 107.6806 + 2.1 6 cp cp o_2 49.6672 83.6766 + 1.0 1 cp cp op 97.6770 187.8282 + 2.0 5 cp cp oz 49.6672 83.6766 + 2.2 9 cp cp si 14.5831 23.7679 + 1.0 1 cp cp sp 98.2635 135.6617 + 1.0 1 h cp nh 20.9885 28.2335 + 1.0 1 h cp np 19.5506 39.7430 + 1.0 1 h cp op 18.9548 46.0338 + 1.0 1 h cp sp 19.9829 21.5045 + 1.0 1 nh cp nh 143.5717 + 1.0 1 nh cp np 105.2357 135.8199 + 1.0 1 nn cp np 78.2291 53.0190 + 1.0 1 np cp np 88.0095 + 1.0 1 np cp op 157.6130 201.2784 + 1.0 1 np cp sp 158.8190 146.3903 + 1.1 1 n= cr nr 76.1093 72.8758 + 1.1 1 n=1 cr nr 76.1093 72.8758 + 1.1 1 n=2 cr nr 76.1093 72.8758 + 1.1 1 nr cr nr 68.0739 + 2.0 5 oo cz oz 73.6008 81.8533 + 2.0 5 oz cz oz 102.6457 + 1.0 1 c n c -2.0497 + 1.0 1 c n c_1 3.7812 14.8633 + 1.0 1 c n h* 11.8828 5.9339 + 1.0 1 c_1 n c_1 20.0533 + 1.0 1 c_1 n h* 29.5743 10.8422 + 1.0 1 h* n h* 19.8125 + 1.0 1 c n+ c 23.0930 + 1.0 1 c n+ h+ 27.8810 6.2182 + 1.0 1 h+ n+ h+ 10.1080 + 1.1 1 c n= cr 5.7957 39.5260 + 1.1 1 c n=1 cr 5.7957 39.5260 + 1.1 1 c n=2 cr 5.7957 39.5260 + 2.1 7 c n_2 c_2 24.7740 40.3584 + 2.1 7 c n_2 hn2 13.8967 10.9972 + 2.1 7 c_2 n_2 cp 34.7791 24.3705 + 2.1 7 c_2 n_2 hn2 34.8312 15.0778 + 2.1 7 cp n_2 hn2 10.4568 12.8217 + 2.1 7 hn2 n_2 hn2 11.5780 + 1.0 1 c na c -7.2229 + 1.0 1 c na h* 31.8096 20.5799 + 1.0 1 h* na h* 28.0322 + 1.0 1 cp nh cp 113.4930 + 1.0 1 cp nh h* 7.7413 4.8660 + 1.1 1 cp nh hi 7.7413 4.8660 + 1.0 1 cp nh np 128.9399 188.5399 + 1.0 1 h* nh np -0.5376 13.6130 + 1.1 1 hi nh np -0.5376 13.6130 + 1.0 1 cp nn h* 38.5704 16.5524 + 1.0 1 h* nn h* 17.1597 + 1.0 1 cp np cp 111.2194 + 1.0 1 cp np nh 139.9650 204.4943 + 1.0 1 cp np np 125.6977 126.6400 + 1.0 1 c nr c+ 5.7957 39.5260 + 1.0 1 c nr h* 18.4860 7.8369 + 1.0 1 c+ nr h* 27.0330 7.9962 + 1.1 1 cr nr h* 24.8312 15.0778 + 1.0 1 h* nr h* 8.4895 + 1.0 1 c o c -2.8112 + 1.0 1 c o c_0 -16.6748 21.5366 + 1.0 1 c o h* 28.5800 18.9277 + 1.0 1 c_0 o h* 29.8208 22.5219 + 1.0 1 cp o h* 53.8614 23.9224 + 1.2 1 h* o* h* 22.3500 + 2.1 6 c o_2 c_1 41.9116 46.4608 + 2.1 7 c o_2 c_2 32.4816 53.5920 + 2.1 6 c_1 o_2 cp 64.3958 39.1599 + 2.1 6 c_1 o_2 ho2 37.9163 21.4364 + 2.1 7 c_2 o_2 cp 54.3958 39.1599 + 2.1 7 c_2 o_2 ho2 41.3971 19.6376 + 3.0 10 az oah hoa 32.5081 25.4496 + 3.0 10 az oas sz 32.5736 13.0576 + 3.0 10 az ob hb 8.0309 33.6313 + 3.0 10 az ob sz -3.0633 51.7087 + 3.0 10 hb ob sz 32.3573 0.0209 + 1.0 1 cp op cp 222.4125 + 3.0 10 hos osh sz 25.8526 52.9983 + 1.0 4 h* osi sio 18.0902 31.0726 + 1.0 4 sio osi sio 28.6686 + 3.0 10 sz oss sz 13.4905 + 2.0 5 c oz cz 32.4816 53.5920 + 2.0 5 cp oz cz 39.1599 64.3958 + 2.0 5 cz oz ho2 41.3971 19.6376 + 4.0 13 o p o 0.0000 + 1.0 1 c s c -13.0015 + 1.0 1 c s h 10.7325 5.1221 + 1.0 1 c s s -5.3481 13.1766 + 1.0 1 h s h 7.8128 + 1.0 1 h s s -4.4794 15.8741 + 2.2 9 c si c 18.5805 + 2.2 9 c si h 13.3961 7.4104 + 2.2 9 c si si 16.9455 11.4377 + 2.2 9 cp si h 22.5947 8.7811 + 2.2 9 h si h 9.3467 + 2.2 9 h si si 5.6630 2.0706 + 2.2 9 si si si 8.9899 + 1.0 4 c sio c 4.0414 + 1.0 4 c sio h 3.3072 7.8353 + 1.0 4 c sio osi 6.4278 20.5669 + 1.0 4 h sio h 10.8897 + 1.0 4 h sio osi 6.4278 20.5669 + 1.0 4 osi sio osi 23.4380 + 1.0 4 cp sp cp 187.8084 + 3.0 10 oas sz osh 31.2369 70.2687 + 3.0 10 oas sz oss -17.4173 37.4645 + 3.0 10 ob sz osh 51.9467 96.7731 + 3.0 10 ob sz oss 15.9469 63.9598 + 3.0 10 osh sz osh 69.9792 + 3.0 10 osh sz oss 109.4210 62.4913 + 3.0 10 oss sz oss 87.3528 + + +#angle-angle cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +!Ver Ref I J K L K(theta,theta') +!--- --- ----- ----- ----- ----- --------------- + 3.0 10 oah az oah oah 11.3873 + 3.0 10 oah az oah oas 18.4525 + 3.0 10 oah az oah ob 9.6474 + 3.0 10 oas az oah oas 28.5996 + 3.0 10 oas az oah ob -2.8371 + 3.0 10 oah az oas oah -1.0313 + 3.0 10 oah az oas oas 49.3484 + 3.0 10 oah az oas ob -5.0040 + 3.0 10 oas az oas ob -7.2623 + 3.0 10 oah az ob oah 72.3254 + 3.0 10 oah az ob oas 20.5322 + 3.0 10 oas az ob oas -3.9236 + 1.0 1 c c c c -0.1729 + 1.0 1 c c c c- -7.2391 + 1.0 1 c c c c_0 -0.4167 + 1.0 1 c c c h -1.3199 + 1.0 1 c c c n 0.1524 + 1.0 1 c c c n+ -6.4251 + 1.0 1 c c c na 2.1001 + 1.0 1 c c c o -0.8330 + 1.0 1 c c c s -0.2564 + 1.0 1 c- c c h -1.0033 + 1.3 1 c- c c n -0.8489 + 1.0 1 c= c c h -1.4639 + 1.0 1 c_0 c c h -4.5020 + 1.0 1 c_1 c c h -1.8202 + 1.0 1 c_1 c c n -0.8489 + 1.3 1 c_1 c c n+ -0.8489 + 1.3 1 cp c c h -1.8202 + 1.0 1 h c c h -0.4825 + 1.0 1 h c c n -3.3697 + 1.0 1 h c c n+ 6.0274 + 1.1 1 h c c n= 1.0909 + 1.0 1 h c c na 0.5381 + 1.0 1 h c c nr 1.0909 + 1.0 1 h c c o 2.5926 + 1.0 1 h c c s -3.0031 + 1.0 1 c c c- c -13.2630 + 1.0 1 c c c- h -0.0414 + 1.3 1 c c c- n 5.6826 + 1.0 1 h c c- h -1.8086 + 1.3 1 h c c- n 0.0575 + 1.0 1 c c c= h 0.9747 + 1.0 1 c= c c= h -6.5349 + 1.0 1 h c c= h -8.2464 + 1.0 1 c c c_0 c -2.2400 + 1.0 1 c c c_0 h 0.8378 + 1.0 1 h c c_0 h -0.3879 + 1.0 1 h c c_0 o 4.7955 + 1.0 1 c c c_1 h 2.0403 + 1.0 1 c c c_1 n 5.6826 + 1.3 1 c c c_1 n+ 5.6826 + 1.0 1 h c c_1 h -3.4976 + 1.0 1 h c c_1 n 0.0575 + 1.3 1 h c c_1 n+ 0.0575 + 1.3 1 c c cp h 2.0403 + 1.0 1 h c cp h 3.0118 + 1.0 1 c c h c 0.1184 + 1.0 1 c c h c- 2.4594 + 1.0 1 c c h c= 4.1941 + 1.0 1 c c h c_0 1.0992 + 1.0 1 c c h c_1 1.0827 + 1.3 1 c c h cp 1.0827 + 1.0 1 c c h h 0.2738 + 1.0 1 c c h n -0.8896 + 1.0 1 c c h n+ 4.2440 + 1.1 1 c c h n= 2.7533 + 1.0 1 c c h na 2.4286 + 1.0 1 c c h nr 2.7533 + 1.0 1 c c h o 3.9177 + 1.0 1 c c h s 2.7985 + 1.0 1 c- c h h 2.7254 + 1.3 1 c- c h n -1.6511 + 1.0 1 c= c h c= 0.4530 + 1.0 1 c= c h h -0.1141 + 1.0 1 c_0 c h h -1.7653 + 1.0 1 c_0 c h o -0.4690 + 1.0 1 c_1 c h h -3.3867 + 1.0 1 c_1 c h n -1.6511 + 1.3 1 c_1 c h n+ -1.6511 + 1.0 1 cp c h h 2.3794 + 1.0 1 h c h h -0.3157 + 1.0 1 h c h n 4.2659 + 1.0 1 h c h n+ 3.5475 + 1.1 1 h c h n= 1.7680 + 1.0 1 h c h na 2.4321 + 1.0 1 h c h nr 1.7680 + 1.0 1 h c h o 2.4259 + 1.0 1 h c h s 0.5086 + 2.2 9 h c h si 0.0000 + 1.0 1 s c h s 0.4976 + 1.0 1 c c n c -0.5000 + 1.3 1 c c n c- 3.9738 + 1.0 1 c c n c_1 3.9738 + 1.0 1 c c n h -0.6931 + 1.3 1 c- c n h 3.0270 + 1.0 1 c_1 c n h 3.0270 + 1.0 1 h c n h 2.5621 + 1.0 1 c c n+ c -4.2781 + 1.3 1 c c n+ c_1 3.9738 + 1.0 1 c c n+ h 7.0292 + 1.3 1 c_1 c n+ h 3.0270 + 1.0 1 h c n+ h 7.3365 + 1.1 1 c c n= h -1.3055 + 1.1 1 h c n= h -2.9474 + 1.0 1 c c na c 5.9412 + 1.0 1 c c na h -2.5301 + 1.0 1 h c na h -3.5496 + 1.0 1 c c nr h -1.3055 + 1.0 1 h c nr h -2.9474 + 1.0 1 c c o c -3.5744 + 1.0 1 c c o h 0.1689 + 1.0 1 c_0 c o h -2.9540 + 1.0 1 h c o h 2.1283 + 1.0 1 c c s c -0.8766 + 1.0 1 c c s h -0.0668 + 1.0 1 h c s h -0.0640 + 1.0 1 h c s s -1.3396 + 2.2 9 h c si h 2.2050 + 1.0 1 nr c+ nr nr 0.0000 + 1.0 1 o- c- c o- 0.0000 + 1.0 1 o- c- h o- 0.0000 + 1.0 1 c c- o- o- 0.0000 + 1.0 1 h c- o- o- 0.0000 + 1.0 1 c c= c c= 0.0000 + 1.0 1 c= c= c h 0.0000 + 1.0 1 c c= c= c 0.0000 + 1.0 1 c c= c= h 0.0000 + 1.0 1 h c= c= h 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c= c= h h 0.0000 + 1.0 1 c c_0 c o_1 0.0000 + 1.0 1 h c_0 c o_1 0.0000 + 1.0 1 o c_0 c o_1 0.0000 + 1.0 1 c c_0 h o_1 0.0000 + 1.0 1 h c_0 h o_1 0.0000 + 1.0 1 o c_0 h o_1 0.0000 + 1.0 1 c c_0 o o_1 0.0000 + 1.0 1 h c_0 o o_1 0.0000 + 1.0 1 c c_0 o_1 c 0.0000 + 1.0 1 c c_0 o_1 h 0.0000 + 1.0 1 c c_0 o_1 o 0.0000 + 1.0 1 h c_0 o_1 h 0.0000 + 1.0 1 h c_0 o_1 o 0.0000 + 1.0 1 n c_1 c o_1 0.0000 + 1.0 1 n c_1 h o_1 0.0000 + 1.0 1 c c_1 n o_1 0.0000 + 1.0 1 h c_1 n o_1 0.0000 + 1.0 1 n c_1 n o_1 0.0000 + 1.0 1 c c_1 o_1 n 0.0000 + 1.0 1 h c_1 o_1 n 0.0000 + 1.0 1 n c_1 o_1 n 0.0000 + 1.0 1 cp cp c cp 0.0000 + 1.3 1 cp cp c np 0.0000 + 2.1 6 cp cp c_1 cp 5.9863 + 1.0 1 c cp cp cp 0.0000 + 1.3 1 c cp cp np 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 cp cp cp o 0.0000 + 2.2 9 cp cp cp si 0.0000 + 1.0 1 h cp cp nh 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 h cp cp op 0.0000 + 1.0 1 h cp cp sp 0.0000 + 1.0 1 cp cp h cp 0.0000 + 1.0 1 cp cp h nh 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 cp cp h op 0.0000 + 1.0 1 cp cp h sp 0.0000 + 1.0 1 nh cp h nh 0.0000 + 1.0 1 nh cp h np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 np cp h op 0.0000 + 1.0 1 np cp h sp 0.0000 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 cp cp nh h 0.0000 + 1.0 1 h cp nh nh 0.0000 + 1.0 1 h cp nh np 0.0000 + 1.0 1 cp cp nn cp 0.0000 + 1.0 1 np cp nn np 0.0000 + 1.3 1 c cp np cp 0.0000 + 1.0 1 cp cp np h 0.0000 + 1.0 1 h cp np nh 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 h cp np op 0.0000 + 1.0 1 h cp np sp 0.0000 + 1.0 1 nn cp np np 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 cp cp op h 0.0000 + 1.0 1 h cp op np 0.0000 + 2.2 9 cp cp si cp 0.0000 + 1.0 1 cp cp sp h 0.0000 + 1.0 1 h cp sp np 0.0000 + 1.1 1 nr cr n= nr 0.0000 + 1.1 1 n= cr nr nr 0.0000 + 1.0 1 c n c c_1 -5.1828 + 1.0 1 c_1 n c h* -3.4515 + 1.0 1 c n c_1 c 3.7692 + 1.0 1 c n c_1 h* -1.4745 + 1.0 1 c_1 n c_1 h* 0.1551 + 1.0 1 h* n c_1 h* -5.8763 + 1.0 1 c n h* c_1 -4.1671 + 1.0 1 c_1 n h* c_1 -1.1643 + 1.0 1 c_1 n h* h* -2.9106 + 1.0 1 c n+ c c -1.5155 + 1.0 1 c n+ c h+ -1.9692 + 1.0 1 h+ n+ c h+ -3.6257 + 1.0 1 c n+ h+ c -3.8350 + 1.0 1 c n+ h+ h+ -2.0310 + 1.0 1 h+ n+ h+ h+ -1.9852 + 1.0 1 c na c c 0.4261 + 1.0 1 c na c h* -10.1289 + 1.0 1 h* na c h* -9.9147 + 1.0 1 c na h* c -1.6152 + 1.0 1 c na h* h* -6.1569 + 1.0 1 cp nh cp h* 0.0000 + 1.0 1 h* nh cp np 0.0000 + 1.0 1 cp nh h* cp 0.0000 + 1.0 1 cp nh h* np 0.0000 + 1.0 1 cp nh np h* 0.0000 + 1.0 1 h* nn cp h* -10.3104 + 1.0 1 cp nn h* h* -7.6640 + 1.0 1 c+ nr c h* 0.0000 + 1.0 1 c nr c+ h* 0.0000 + 1.0 1 h* nr c+ h* 0.0000 + 1.1 1 h* nr cr h* 0.0000 + 1.0 1 c nr h* c+ 0.0000 + 1.0 1 c+ nr h* h* 0.0000 + 1.1 1 cr nr h* h* 0.0000 + 3.0 10 hb ob az sz 58.8895 + 3.0 10 az ob hb sz 44.4559 + 3.0 10 az ob sz hb 36.0652 + 2.2 9 c si c h 3.3827 + 2.2 9 c si c si 1.3465 + 2.2 9 h si c h 4.6809 + 2.2 9 h si c si 0.0000 + 2.2 9 si si c si -5.6849 + 2.2 9 h si cp h 0.0000 + 2.2 9 c si h c 2.7963 + 2.2 9 c si h h 4.4559 + 2.2 9 c si h si 3.4758 + 2.2 9 cp si h h 0.0000 + 2.2 9 h si h h 2.0665 + 2.2 9 h si h si 0.0000 + 2.2 9 si si h si 3.4924 + 2.2 9 c si si c 2.0805 + 2.2 9 c si si h -2.9623 + 2.2 9 c si si si 4.5272 + 2.2 9 h si si h 1.6082 + 2.2 9 h si si si 4.1996 + 3.0 10 osh sz oas osh 22.4453 + 3.0 10 osh sz oas oss 27.1319 + 3.0 10 osh sz ob osh 47.3546 + 3.0 10 osh sz ob oss -10.2665 + 3.0 10 oas sz osh osh -3.9259 + 3.0 10 oas sz osh oss -23.2739 + 3.0 10 ob sz osh osh 11.8717 + 3.0 10 ob sz osh oss 10.9949 + 3.0 10 osh sz osh osh 33.2746 + 3.0 10 osh sz osh oss 58.9474 + 3.0 10 oss sz osh oss 107.4240 + 3.0 10 oas sz oss osh 108.6520 + 3.0 10 ob sz oss osh 18.0153 + 3.0 10 osh sz oss osh 72.4464 + 3.0 10 osh sz oss oss 116.6570 + 3.0 10 oss sz oss oss 9.0179 + 4.0 13 o p o o 0.0000 + + +#end_bond-torsion_3 cff91 + +> E = (R - R0) * SUM { V(n) * cos[n*phi] } + +! LEFT RIGHT +! ----------------------------- ----------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- ------- + 1.0 1 c c c c -0.0732 0.0000 0.0000 + 1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c c c c_0 -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416 + 1.0 1 c c c c_1 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009 + 1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255 + 1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 + 1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855 + 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c= c c c= 1.0166 0.0000 0.0446 + 1.0 1 c= c c c=1 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 c= c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 c=1 c c c=1 1.0166 0.0000 0.0446 + 1.0 1 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 c=2 c c c=2 1.0166 0.0000 0.0446 + 1.0 1 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 c_0 c c c_0 0.8618 0.7987 0.3127 + 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448 + 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517 + 1.0 1 c_1 c c c_1 0.0054 -0.0005 -0.0045 + 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 + 1.0 1 c_1 c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479 + 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c h 0.2130 0.3120 0.0777 + 1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641 + 1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 + 1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250 + 1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 na c c na 0.0286 0.0566 -0.0493 + 1.0 1 o c c o 1.0165 0.7553 -0.4609 + 1.0 1 s c c s -0.3252 0.5008 0.5191 + 1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c_0 c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461 + 1.0 1 c c c_0 h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186 + 1.0 1 c c c_0 o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203 + 1.0 1 c c c_0 o_1 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711 + 1.0 1 h c c_0 c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369 + 1.0 1 h c c_0 h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890 + 1.0 1 h c c_0 o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 + 1.0 1 h c c_0 o_1 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463 + 1.0 1 o c c_0 h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059 + 1.0 1 o c c_0 o_1 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493 + 1.0 1 c c c_1 n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 + 1.0 1 c c c_1 o_1 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522 + 1.0 1 h c c_1 n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 + 1.0 1 h c c_1 o_1 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 + 1.0 1 n c c_1 n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570 + 1.0 1 n c c_1 o_1 -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519 + 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978 + 1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932 + 1.0 1 c c n c_1 -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781 + 1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139 + 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804 + 1.0 1 c_1 c n c_1 -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353 + 1.0 1 c_1 c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585 + 1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745 + 1.0 1 h c n c_1 -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580 + 1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105 + 1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 + 1.0 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 + 1.0 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 + 1.0 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 + 1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 1 c c o c_0 -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 + 1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 + 1.0 1 c_0 c o c_0 -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835 + 1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 1 h c o c_0 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 + 1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763 + 1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501 + 1.0 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840 + 1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306 + 1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726 + 1.0 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377 + 1.0 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418 + 1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282 + 1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c= c= c -0.5916 0.0000 -0.5440 + 1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c= h 0.7129 0.5161 0.0000 + 1.0 1 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 1.0 1 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c=1 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000 + 1.0 1 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 1.0 1 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 1.0 1 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000 + 1.0 1 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 1.0 1 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c=1 c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000 + 1.0 1 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 c c_0 o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 + 1.0 1 c c_0 o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562 + 1.0 1 h c_0 o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230 + 1.0 1 h c_0 o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788 + 1.0 1 o_1 c_0 o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 + 1.0 1 o_1 c_0 o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099 + 1.0 1 c c_1 n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424 + 1.0 1 c c_1 n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440 + 1.0 1 h c_1 n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646 + 1.0 1 h c_1 n c_1 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274 + 1.0 1 h c_1 n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172 + 1.0 1 n c_1 n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319 + 1.0 1 o_1 c_1 n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007 + 1.0 1 o_1 c_1 n c_1 -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 + 1.0 1 o_1 c_1 n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816 + 1.0 1 c cp cp cp 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000 + 1.0 1 c cp cp h 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 + 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp cp cp -0.1185 6.3204 0.0000 + 1.0 1 cp cp cp h 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 + 1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000 + 1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000 + 1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000 + 1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 + 1.0 1 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000 + 1.0 1 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000 + 1.0 1 h cp cp h 0.0000 -0.6890 0.0000 + 1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 0.0000 + 1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000 + 1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000 + 1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 + 1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000 + 1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000 + 1.0 1 nh cp cp nh 0.0000 1.0731 0.0000 + 1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 0.0000 + 1.0 1 np cp cp np 0.0000 3.3210 0.0000 + 1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000 + 1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000 + 1.0 1 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000 + 1.0 1 cp cp nh h* 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000 + 1.1 1 cp cp nh hi 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000 + 1.0 1 cp cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000 + 1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000 + 1.0 1 h cp nh h* 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000 + 1.1 1 h cp nh hi 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000 + 1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000 + 1.0 1 nh cp nh cp 0.0000 -6.0684 0.0000 0.0000 -6.0684 0.0000 + 1.0 1 nh cp nh h* 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000 + 1.1 1 nh cp nh hi 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000 + 1.0 1 np cp nh cp 0.0000 -7.2477 0.0000 0.0000 8.5617 0.0000 + 1.0 1 np cp nh h* 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000 + 1.1 1 np cp nh hi 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000 + 1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000 + 1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000 + 1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000 + 1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000 + 1.0 1 cp cp np np 0.0000 -6.3092 0.0000 0.0000 -7.0651 0.0000 + 1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000 + 1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000 + 1.0 1 h cp np np 0.0000 -0.8462 0.0000 0.0000 -6.5512 0.0000 + 1.0 1 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000 + 1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000 + 1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000 + 1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000 + 1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 0.0000 + 1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000 + 1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 0.0000 + 1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 + 1.0 1 cp cp op cp 0.0000 -10.4096 0.0000 0.0000 -22.4567 0.0000 + 1.0 1 h cp op cp 0.0000 -4.3953 0.0000 0.0000 -6.7824 0.0000 + 1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000 + 1.0 1 cp cp sp cp 0.0000 -9.1100 0.0000 0.0000 -18.7776 0.0000 + 1.0 1 h cp sp cp 0.0000 -3.7649 0.0000 0.0000 -2.0958 0.0000 + 1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000 + 1.1 1 nr cr n= c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 nr cr n=1 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 nr cr n=2 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp nh np cp 0.0000 -6.2085 0.0000 0.0000 -3.9886 0.0000 + 1.0 1 h* nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000 + 1.1 1 hi nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000 + 1.0 1 cp np np cp 0.0000 -7.7834 0.0000 + 1.0 1 c s s c -0.0160 0.0642 -0.0775 + 1.0 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004 + 1.0 1 h s s h -0.0171 0.5036 0.0749 + + +#middle_bond-torsion_3 cff91 + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!--- --- ----- ----- ----- ----- ------- ------- ------- + 1.0 1 c c c c -17.7870 -7.1877 0.0000 + 1.0 1 c c c c- -15.9260 -5.9318 -2.5361 + 1.0 1 c c c c= -2.2408 0.0000 -5.4870 + 1.0 1 c c c c=1 -2.2408 0.0000 -5.4870 + 1.0 1 c c c c=2 -2.2408 0.0000 -5.4870 + 1.0 1 c c c c_0 -11.4432 -4.0489 -1.6027 + 2.1 8 c c c c_1 -1.5945 0.2267 -0.6911 + 1.0 1 c c c h -14.8790 -3.6581 -0.3138 + 1.0 1 c c c n -4.2324 -3.3023 -1.3244 + 1.0 1 c c c n+ -8.4467 -6.1110 -2.7141 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 + 1.1 1 c c c n=1 0.0000 0.0000 0.0000 + 1.1 1 c c c n=2 0.0000 0.0000 0.0000 + 1.0 1 c c c na -15.4174 -7.3055 -1.0749 + 1.0 1 c c c o -21.8842 -7.6764 -0.6868 + 1.0 1 c c c s -4.2593 -5.6468 -3.3835 + 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.0000 0.0000 0.0000 + 1.0 1 c- c c h -13.6420 -0.8843 0.2118 + 1.3 1 c- c c n 0.0000 0.0000 0.0000 + 1.0 1 c= c c c= -0.3546 0.0000 0.0483 + 1.0 1 c= c c c=1 -0.3546 0.0000 0.0483 + 1.0 1 c= c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 c= c c h -5.0113 0.0000 0.5895 + 1.0 1 c=1 c c c=1 -0.3546 0.0000 0.0483 + 1.0 1 c=1 c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 c=1 c c h -5.0113 0.0000 0.5895 + 1.0 1 c=2 c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 c=2 c c h -5.0113 0.0000 0.5895 + 1.0 1 c_0 c c c_0 -1.9504 -1.9061 1.9001 + 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c h -10.0179 -2.8145 0.1665 + 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c o -13.0271 -8.7622 -5.6084 + 1.0 1 c_1 c c c_1 1.4759 0.5852 -0.1863 + 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 + 2.1 8 c_1 c c h -3.5039 1.2458 -0.7610 + 1.0 1 c_1 c c n -1.2216 -4.0706 -3.3973 + 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 + 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.0000 0.0000 0.0000 + 1.0 1 h c c h -14.2610 -0.5322 -0.4864 + 1.0 1 h c c n -4.1028 -0.5941 -0.0470 + 1.0 1 h c c n+ -9.8826 -3.7138 -0.1022 + 1.1 1 h c c n= -3.5152 -2.2975 -1.2765 + 1.1 1 h c c n=1 -3.5152 -2.2975 -1.2765 + 1.1 1 h c c n=2 -3.5152 -2.2975 -1.2765 + 1.0 1 h c c na -10.4959 -0.7647 -0.0545 + 1.0 1 h c c nr -3.5152 -2.2975 -1.2765 + 1.0 1 h c c o -16.7975 -1.2296 -0.2750 + 1.0 1 h c c s -5.7537 -2.0104 0.2813 + 1.3 1 n c c o 0.0000 0.0000 0.0000 + 1.3 1 n c c s 0.0000 0.0000 0.0000 + 1.0 1 na c c na -3.3497 1.0143 -3.0062 + 1.0 1 o c c o -17.2585 -3.6157 -0.8364 + 1.0 1 s c c s 1.7001 -3.3479 -0.8067 + 1.0 1 c c c- o- 0.6798 0.9388 -1.8478 + 1.0 1 h c c- o- -5.7009 0.7758 -0.4090 + 1.3 1 n c c- o- 0.0000 0.0000 0.0000 + 1.0 1 c c c= c 0.5332 0.0000 -3.2287 + 1.0 1 c c c= c= -2.1444 0.0000 -0.1038 + 1.0 1 c c c= c=1 -2.1444 0.0000 -0.1038 + 1.0 1 c c c= c=2 -2.1444 0.0000 -0.1038 + 1.0 1 c c c= h 1.2814 0.0000 -1.1022 + 1.0 1 c= c c= c= -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= h 2.9454 0.0000 -0.2084 + 1.0 1 c=1 c c= c= -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c= c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c= c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c= h 2.9454 0.0000 -0.2084 + 1.0 1 c=2 c c= c= -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c= c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c= c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c= h 2.9454 0.0000 -0.2084 + 1.0 1 h c c= c 1.8427 0.0000 -0.2743 + 1.0 1 h c c= c= -1.5727 0.0000 0.6565 + 1.0 1 h c c= c=1 -1.5727 0.0000 0.6565 + 1.0 1 h c c= c=2 -1.5727 0.0000 0.6565 + 1.0 1 h c c= h 1.8730 0.0000 -0.3702 + 1.0 1 c c c=1 c 0.5332 0.0000 -3.2287 + 1.0 1 c c c=1 c= -2.1444 0.0000 -0.1038 + 1.0 1 c c c=1 c=1 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=1 c=2 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=1 h 1.2814 0.0000 -1.1022 + 1.0 1 c= c c=1 c= -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=1 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=1 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=1 h 2.9454 0.0000 -0.2084 + 1.0 1 c=1 c c=1 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=1 h 2.9454 0.0000 -0.2084 + 1.0 1 c=2 c c=1 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=1 h 2.9454 0.0000 -0.2084 + 1.0 1 h c c=1 c 1.8427 0.0000 -0.2743 + 1.0 1 h c c=1 c= -1.5727 0.0000 0.6565 + 1.0 1 h c c=1 c=1 -1.5727 0.0000 0.6565 + 1.0 1 h c c=1 c=2 -1.5727 0.0000 0.6565 + 1.0 1 h c c=1 h 1.8730 0.0000 -0.3702 + 1.0 1 c c c=2 c 0.5332 0.0000 -3.2287 + 1.0 1 c c c=2 c= -2.1444 0.0000 -0.1038 + 1.0 1 c c c=2 c=1 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=2 c=2 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=2 h 1.2814 0.0000 -1.1022 + 1.0 1 c= c c=2 c= -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=2 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 c=1 c c=2 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 c=2 c c=2 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 h c c=2 c 1.8427 0.0000 -0.2743 + 1.0 1 h c c=2 c= -1.5727 0.0000 0.6565 + 1.0 1 h c c=2 c=1 -1.5727 0.0000 0.6565 + 1.0 1 h c c=2 c=2 -1.5727 0.0000 0.6565 + 1.0 1 h c c=2 h 1.8730 0.0000 -0.3702 + 1.0 1 c c c_0 c -23.1690 -7.7081 -2.7448 + 1.0 1 c c c_0 h -21.9419 -7.2083 -2.8155 + 1.0 1 c c c_0 o_1 -24.0688 11.6419 -2.4192 + 1.0 1 h c c_0 c -16.9266 -6.1382 0.9282 + 1.0 1 h c c_0 h -15.5201 -4.9674 0.8183 + 1.0 1 h c c_0 o_1 -17.9965 9.9861 1.0989 + 1.0 1 o c c_0 h -0.5846 2.8755 3.8323 + 1.0 1 o c c_0 o_1 -5.3484 7.4360 -6.7454 + 2.1 8 c c c_1 n_2 -2.0061 -1.5432 1.9095 + 2.1 8 c c c_1 o_1 0.3388 -0.1096 0.1219 + 2.1 8 c c c_1 o_2 -17.3280 -5.7900 -3.2114 + 2.1 8 h c c_1 n_2 0.2296 -0.4149 0.8003 + 2.1 8 h c c_1 o_1 0.2359 0.9139 0.9594 + 2.1 8 h c c_1 o_2 -13.7686 -2.5959 1.1934 + 1.0 1 n c c_1 n -4.3657 -2.2332 -5.4979 + 1.0 1 n c c_1 o_1 -4.5035 4.8982 0.4274 + 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.0000 0.0000 0.0000 + 1.0 1 h c cp cp -5.5679 1.4083 0.3010 + 1.3 1 h c cp np 0.0000 0.0000 0.0000 + 1.0 1 c c n c -4.7070 -1.0555 -2.9844 + 1.0 1 c c n c_1 -3.9501 -0.4002 -0.6798 + 1.0 1 c c n h* -3.5406 -3.3866 0.0352 + 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.0000 0.0000 0.0000 + 1.0 1 c_1 c n c 1.2610 -3.5631 -3.0902 + 1.0 1 c_1 c n c_1 -4.7439 -5.1049 -5.4294 + 1.0 1 c_1 c n h* -1.4517 4.0426 -0.5276 + 1.0 1 h c n c -2.2930 0.3254 0.9658 + 1.0 1 h c n c_1 -0.6899 -2.2646 1.1579 + 1.0 1 h c n h* -1.1752 2.8058 0.8083 + 1.0 1 c c n+ c 6.2579 -5.0818 6.0511 + 1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264 + 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c 0.7630 2.6303 -2.5974 + 1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895 + 1.1 1 c c n= cr -1.4041 0.0273 3.4079 + 1.1 1 h c n= c= 5.1711 0.3481 -1.7808 + 1.1 1 c c n=1 cr -1.4041 0.0273 3.4079 + 1.1 1 h c n=1 c= 5.1711 0.3481 -1.7808 + 1.1 1 c c n=2 cr -1.4041 0.0273 3.4079 + 1.1 1 h c n=2 c= 5.1711 0.3481 -1.7808 + 1.0 1 c c na c -8.0036 -7.7321 -3.0640 + 1.0 1 c c na h* -2.2208 0.5479 -0.3527 + 1.0 1 h c na c -6.4529 -6.8122 -1.1632 + 1.0 1 h c na h* -3.4611 1.6996 -0.6007 + 1.0 1 c c nr c+ -1.4041 0.0273 3.4079 + 1.0 1 c c nr h* -2.3795 2.5294 -0.7295 + 1.0 1 h c nr c+ 5.1711 0.3481 -1.7808 + 1.0 1 h c nr h* -0.4138 -2.8616 0.0071 + 1.0 1 c c o c -5.9288 -2.7007 -0.3175 + 1.0 1 c c o c_0 9.9416 2.6421 2.2333 + 1.0 1 c c o h* 1.2472 0.0000 0.7485 + 1.0 1 c_0 c o c_0 0.2579 3.9647 2.0421 + 1.0 1 h c o c -6.8007 -4.6546 -1.4101 + 1.0 1 h c o c_0 7.7147 4.2557 -1.0118 + 1.0 1 h c o h* 0.0000 0.9241 -0.5889 + 2.1 6 c c o_2 c_1 -5.4350 0.0000 0.0000 + 1.0 1 c c s c -2.5172 -2.0107 -2.8547 + 1.0 1 c c s h 0.5020 -1.0204 -0.9177 + 1.0 1 c c s s -0.3126 -0.7601 -0.9170 + 1.0 1 h c s c -0.6955 -2.9427 -1.2372 + 1.0 1 h c s h -0.3729 0.5373 -0.7035 + 1.0 1 h c s s -0.2656 -2.0225 -0.6959 + 1.0 1 s c s c 1.0855 -2.3500 0.7030 + 1.0 1 s c s h 0.4519 -0.5196 0.2959 + 2.2 9 h c si c 0.0000 0.0000 0.0000 + 2.2 9 h c si h 0.0000 0.0000 -0.5906 + 2.2 9 h c si si 0.0000 0.0000 -0.1909 + 1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926 + 1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466 + 1.0 1 c c= c= c -0.1899 5.5768 0.0000 + 1.0 1 c c= c= h 1.1220 6.0669 0.0000 + 1.0 1 h c= c= h 0.8558 6.3911 0.0000 + 1.0 1 c c= c=1 c -0.1899 5.5768 0.0000 + 1.0 1 c c= c=1 h 1.1220 6.0669 0.0000 + 1.0 1 h c= c=1 c 1.1220 6.0669 0.0000 + 1.0 1 h c= c=1 h 0.8558 6.3911 0.0000 + 1.0 1 c c= c=2 c -0.1899 5.5768 0.0000 + 1.0 1 c c= c=2 h 1.1220 6.0669 0.0000 + 1.0 1 h c= c=2 c 1.1220 6.0669 0.0000 + 1.0 1 h c= c=2 h 0.8558 6.3911 0.0000 + 1.0 1 c c=1 c=1 h 1.1220 6.0669 0.0000 + 1.0 1 c c=1 c=2 h 1.1220 6.0669 0.0000 + 1.0 1 h c=1 c=2 c 1.1220 6.0669 0.0000 + 1.0 1 c c=2 c=2 h 1.1220 6.0669 0.0000 + 1.0 1 o_1 c_0 o c 0.4552 7.3091 0.2842 + 1.0 1 o_1 c_0 o h* 5.2742 3.3850 -7.9263 + 2.1 8 n_2 c_1 cp cp 0.0000 2.4002 0.0000 + 2.1 6 o_1 c_1 cp cp 0.0000 2.4002 0.0000 + 2.1 6 o_2 c_1 cp cp 0.0000 2.4002 0.0000 + 1.0 1 h c_1 n c_1 -0.4825 -0.0591 -0.8262 + 1.0 1 n c_1 n h* -1.2443 -4.4363 2.2089 + 1.0 1 o_1 c_1 n c -8.8301 14.3079 -1.7716 + 1.0 1 o_1 c_1 n c_1 -0.1118 -1.1990 0.6784 + 1.0 1 o_1 c_1 n h* -0.9084 6.1447 -0.4852 + 2.1 8 c c_1 n_2 c -9.2512 3.4093 -2.8365 + 2.1 8 c c_1 n_2 hn2 -0.5298 4.7356 -1.0637 + 2.1 8 h c_1 n_2 c -11.7253 3.2050 -3.0119 + 2.1 8 h c_1 n_2 hn2 -0.9656 5.2038 -2.3087 + 2.1 8 c c_1 o_2 c 1.3445 3.5515 -4.9202 + 2.1 8 c c_1 o_2 ho2 2.1452 0.5482 -2.3693 + 2.1 8 h c_1 o_2 c 0.1687 3.5065 -2.0722 + 2.1 8 h c_1 o_2 ho2 -1.8538 2.5766 -0.6194 + 2.1 6 o_1 c_1 o_2 c 4.2600 0.0000 0.0000 + 1.0 6 o_1 c_1 o_2 c 0.0000 4.9491 0.0000 + 2.1 6 o_1 c_1 o_2 cp 4.2600 0.0000 0.0000 + 2.1 6 o_1 c_1 o_2 ho2 4.2600 0.0000 0.0000 + 2.1 7 n_2 c_2 n_2 c 0.0000 6.3286 0.0000 + 2.1 7 n_2 c_2 n_2 cp 0.0000 6.3286 0.0000 + 2.1 7 n_2 c_2 n_2 ho2 0.0000 6.3286 0.0000 + 2.1 7 o_1 c_2 n_2 c 0.0000 4.4700 0.0000 + 2.1 7 o_1 c_2 n_2 cp 0.0000 4.4700 0.0000 + 2.1 7 o_1 c_2 n_2 hn2 0.0000 4.4700 0.0000 + 2.1 7 o_2 c_2 n_2 c 0.0000 6.3163 0.0000 + 2.1 7 o_2 c_2 n_2 cp 0.0000 6.3163 0.0000 + 2.1 7 o_2 c_2 n_2 hn2 0.0000 6.3163 0.0000 + 2.1 7 n_2 c_2 o_2 c 0.0000 6.3562 0.0000 + 2.1 7 n_2 c_2 o_2 cp 0.0000 6.3562 0.0000 + 2.1 7 n_2 c_2 o_2 ho2 0.0000 6.3562 0.0000 + 2.1 7 o_1 c_2 o_2 c 0.0000 4.7148 0.0000 + 2.1 7 o_1 c_2 o_2 cp 0.0000 4.7148 0.0000 + 2.1 7 o_1 c_2 o_2 ho2 0.0000 4.7148 0.0000 + 2.1 7 o_2 c_2 o_2 c 0.0000 6.4376 0.0000 + 2.1 7 o_2 c_2 o_2 cp 0.0000 6.4376 0.0000 + 2.1 7 o_2 c_2 o_2 ho2 0.0000 6.4376 0.0000 + 1.0 1 c cp cp cp 0.0000 9.1792 0.0000 + 1.0 1 c cp cp h 0.0000 3.9421 0.0000 + 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 + 2.1 6 c_1 cp cp cp 0.0000 3.8762 0.0000 + 1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000 + 1.0 1 cp cp cp h 0.0000 -1.1521 0.0000 + 2.1 7 cp cp cp n_2 0.0000 5.2012 0.0000 + 1.0 1 cp cp cp nh 26.8015 0.9613 0.0000 + 1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000 + 1.0 1 cp cp cp np 0.0000 11.1878 0.0000 + 1.0 1 cp cp cp o 0.0000 4.8255 0.0000 + 1.0 6 cp cp cp o_2 0.0000 3.8762 0.0000 + 1.0 1 cp cp cp op 0.0000 26.4272 0.0000 + 2.2 9 cp cp cp si 0.0000 11.1576 0.0000 + 1.0 1 cp cp cp sp 0.0000 13.4627 0.0000 + 1.0 1 h cp cp h 0.0000 4.8228 0.0000 + 2.1 7 h cp cp n_2 0.0000 5.2012 0.0000 + 1.0 1 h cp cp nh 0.0000 6.3385 0.0000 + 1.0 1 h cp cp nn 0.0000 2.2883 0.0000 + 1.0 1 h cp cp np 0.0000 8.6527 0.0000 + 1.0 1 h cp cp o 0.0000 5.5432 0.0000 + 1.0 6 h cp cp o_2 0.0000 3.8762 0.0000 + 1.0 1 h cp cp op 0.0000 5.2006 0.0000 + 2.0 5 h cp cp oz 0.0000 3.8762 0.0000 + 2.2 9 h cp cp si 0.0000 6.2168 0.0000 + 1.0 1 h cp cp sp 0.0000 8.4859 0.0000 + 1.0 1 nh cp cp nh 0.0000 36.5009 0.0000 + 1.0 1 nh cp cp np 0.0000 12.7701 0.0000 + 1.0 1 np cp cp np 0.0000 1.2134 0.0000 + 1.0 1 np cp cp op 0.0000 -0.4207 0.0000 + 1.0 1 np cp cp sp 0.0000 -10.5789 0.0000 + 2.1 7 cp cp n_2 c_2 0.0000 4.9027 0.0000 + 2.1 7 cp cp n_2 hn2 0.0000 2.4730 0.0000 + 1.0 1 cp cp nh cp -16.9541 6.1871 0.0000 + 1.0 1 cp cp nh h* 0.0000 4.9809 0.0000 + 1.1 1 cp cp nh hi 0.0000 4.9809 0.0000 + 1.0 1 cp cp nh np 0.0000 4.1700 0.0000 + 1.0 1 h cp nh cp 0.0000 1.1896 0.0000 + 1.0 1 h cp nh h* 0.0000 4.1961 0.0000 + 1.1 1 h cp nh hi 0.0000 4.1961 0.0000 + 1.0 1 h cp nh np 0.0000 -1.5328 0.0000 + 1.0 1 nh cp nh cp 0.0000 29.4327 0.0000 + 1.0 1 nh cp nh h* 0.0000 2.6467 0.0000 + 1.1 1 nh cp nh hi 0.0000 2.6467 0.0000 + 1.0 1 np cp nh cp 0.0000 21.5895 0.0000 + 1.0 1 np cp nh h* 0.0000 0.1319 0.0000 + 1.1 1 np cp nh hi 0.0000 0.1319 0.0000 + 1.0 1 cp cp nn h* 0.0000 3.2085 0.0000 + 1.0 1 np cp nn h* 0.0000 3.3310 0.0000 + 1.3 1 c cp np cp 0.0000 0.0000 0.0000 + 1.0 1 cp cp np cp 0.0000 6.8193 0.0000 + 1.0 1 cp cp np nh 0.0000 40.5311 0.0000 + 1.0 1 cp cp np np 0.0000 6.2778 0.0000 + 1.0 1 h cp np cp 0.0000 5.5902 0.0000 + 1.0 1 h cp np nh 0.0000 16.9791 0.0000 + 1.0 1 h cp np np 0.0000 6.1422 0.0000 + 1.0 1 nh cp np cp 0.0000 27.4546 0.0000 + 1.0 1 nn cp np cp 0.0000 1.2696 0.0000 + 1.0 1 np cp np cp 0.0000 3.5336 0.0000 + 1.0 1 op cp np cp 0.0000 32.9586 0.0000 + 1.0 1 op cp np np 0.0000 16.6039 0.0000 + 1.0 1 sp cp np cp 0.0000 -0.0974 0.0000 + 1.0 1 sp cp np np 0.0000 -13.8045 0.0000 + 1.0 1 cp cp o h* 1.1580 3.2697 3.5132 + 2.1 6 cp cp o_2 c_1 0.0000 2.2650 0.0000 + 2.1 7 cp cp o_2 c_2 0.0000 2.2650 0.0000 + 1.0 1 cp cp op cp 0.0000 42.2966 0.0000 + 1.0 1 h cp op cp 0.0000 3.1100 0.0000 + 1.0 1 np cp op cp 0.0000 32.4564 0.0000 + 2.0 5 cp cp oz cz 0.0000 2.2650 0.0000 + 2.2 9 cp cp si h 0.0000 0.0000 -0.3146 + 1.0 1 cp cp sp cp 0.0000 46.3218 0.0000 + 1.0 1 h cp sp cp 0.0000 1.5349 0.0000 + 1.0 1 np cp sp cp 0.0000 54.8848 0.0000 + 1.1 1 nr cr n= c -0.1366 8.6368 -3.9926 + 1.1 1 nr cr n=1 c -0.1366 8.6368 -3.9926 + 1.1 1 nr cr n=2 c -0.1366 8.6368 -3.9926 + 1.1 1 n= cr nr h* 1.5296 4.9027 1.1466 + 1.1 1 n=1 cr nr h* 1.5296 4.9027 1.1466 + 1.1 1 n=2 cr nr h* 1.5296 4.9027 1.1466 + 2.0 5 oo cz oz c 0.0000 4.6748 0.0000 + 2.0 5 oo cz oz cp 0.0000 4.9491 0.0000 + 2.0 5 oo cz oz ho2 0.0000 4.6500 0.0000 + 2.0 5 oz cz oz c 0.0000 6.4736 0.0000 + 2.0 5 oz cz oz cp 0.0000 6.3562 0.0000 + 2.0 5 oz cz oz ho2 0.0000 6.4376 0.0000 + 1.0 1 cp nh np cp 0.0000 3.9201 0.0000 + 1.0 1 h* nh np cp 0.0000 10.0181 0.0000 + 1.1 1 hi nh np cp 0.0000 10.0181 0.0000 + 1.0 1 cp np np cp 0.0000 13.3902 0.0000 + 1.0 1 c s s c -0.2540 -4.3405 -0.5273 + 1.0 1 c s s h -0.3517 -5.2531 -0.0775 + 1.0 1 h s s h -0.7575 -5.2517 -0.6380 + 2.2 9 c si si h 0.0000 0.0000 -0.6941 + 2.2 9 h si si h 0.0000 0.0000 -0.6302 + 2.2 9 h si si si 0.0000 0.0000 0.0000 + + +#angle-torsion_3 cff91 + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ----------------------------- ----------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- ------- + 1.0 1 c c c c 0.3886 -0.3139 0.1389 + 1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184 + 1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c c c c_0 -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141 + 1.0 1 c c c c_1 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 + 1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946 + 1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934 + 1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612 + 1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423 + 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670 + 1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c= c c c= -0.4053 0.0000 0.4300 + 1.0 1 c= c c c=1 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 c= c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 c=1 c c c=1 -0.4053 0.0000 0.4300 + 1.0 1 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 c=2 c c c=2 -0.4053 0.0000 0.4300 + 1.0 1 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 c_0 c c c_0 -1.2721 1.3999 2.1186 + 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277 + 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244 + 1.0 1 c_1 c c c_1 3.4514 1.2507 -0.0448 + 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 + 1.0 1 c_1 c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076 + 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c h -0.8085 0.5569 -0.2466 + 1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928 + 1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627 + 1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 + 1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553 + 1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 na c c na 1.3673 0.4528 -2.7700 + 1.0 1 o c c o 0.5511 0.9737 -0.6673 + 1.0 1 s c c s -5.0565 -0.6355 0.6015 + 1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 + 1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 + 1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c_0 c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520 + 1.0 1 c c c_0 h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863 + 1.0 1 c c c_0 o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040 + 1.0 1 c c c_0 o_1 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388 + 1.0 1 h c c_0 c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809 + 1.0 1 h c c_0 h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989 + 1.0 1 h c c_0 o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212 + 1.0 1 h c c_0 o_1 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932 + 1.0 1 o c c_0 h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581 + 1.0 1 o c c_0 o_1 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288 + 1.0 1 c c c_1 n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 + 1.0 1 c c c_1 o_1 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 + 1.0 1 h c c_1 n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406 + 1.0 1 h c c_1 o_1 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 + 1.0 1 n c c_1 n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639 + 1.0 1 n c c_1 o_1 -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095 + 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237 + 1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540 + 1.0 1 c c n c_1 -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167 + 1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384 + 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692 + 1.0 1 c_1 c n c_1 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066 + 1.0 1 c_1 c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636 + 1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951 + 1.0 1 h c n c_1 -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775 + 1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445 + 1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272 + 1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381 + 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293 + 1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881 + 1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.1 1 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.1 1 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 + 1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 + 1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 + 1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 + 1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 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-0.2723 0.8581 -0.4014 + 1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372 + 1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262 + 2.2 9 h c si c 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 + 2.2 9 h c si h 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1423 + 2.2 9 h c si si 0.0000 0.0000 0.1637 0.0000 0.0000 0.0462 + 1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.0 1 c c= c= c -4.3970 2.5810 0.0000 + 1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c= h -1.8911 3.2540 0.0000 + 1.0 1 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 1.0 1 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c=1 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000 + 1.0 1 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 1.0 1 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 1.0 1 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000 + 1.0 1 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 1.0 1 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c=1 c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000 + 1.0 1 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 c c_0 o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 1 c c_0 o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797 + 1.0 1 h c_0 o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187 + 1.0 1 h c_0 o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148 + 1.0 1 o_1 c_0 o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 1 o_1 c_0 o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606 + 1.0 1 c c_1 n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052 + 1.0 1 c c_1 n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557 + 1.0 1 h c_1 n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149 + 1.0 1 h c_1 n c_1 -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926 + 1.0 1 h c_1 n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180 + 1.0 1 n c_1 n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508 + 1.0 1 o_1 c_1 n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206 + 1.0 1 o_1 c_1 n c_1 -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 1 o_1 c_1 n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399 + 1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000 + 1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp cp cp 1.9767 1.0239 0.0000 + 1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000 + 1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000 + 1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000 + 1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000 + 2.2 9 cp cp cp si 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 + 1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000 + 1.0 1 h cp cp h 0.0000 2.4501 0.0000 + 1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000 + 1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000 + 1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000 + 1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000 + 2.2 9 h cp cp si 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 + 1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000 + 1.0 1 nh cp cp nh 0.0000 23.0437 0.0000 + 1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000 + 1.0 1 np cp cp np 0.0000 16.0967 0.0000 + 1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000 + 1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000 + 1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000 + 1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000 + 1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000 + 1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000 + 1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000 + 1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000 + 1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000 + 1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000 + 1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000 + 1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000 + 1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000 + 1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000 + 1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000 + 1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000 + 1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000 + 1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000 + 1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000 + 1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000 + 1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000 + 1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000 + 1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000 + 1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000 + 1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000 + 1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000 + 1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000 + 1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000 + 1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000 + 1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000 + 2.2 9 cp cp si h 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 + 1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000 + 1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000 + 1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000 + 1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.1 1 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.1 1 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000 + 1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000 + 1.0 1 cp np np cp 0.0000 8.9855 0.0000 + 1.0 1 c s s c -5.9573 3.1622 -1.3506 + 1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227 + 1.0 1 h s s h -2.7059 3.6628 -0.2319 + 2.2 9 c si si h 0.0000 0.0000 0.0000 0.0000 0.0000 0.6090 + 2.2 9 h si si h 0.0000 0.0000 -0.2288 + 2.2 9 h si si si 0.0000 0.0000 0.6171 0.0000 0.0000 0.9809 + + +#angle-angle-torsion_1 cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0)) + +!Ver Ref I J K L K(Ang,Ang,Tor) +!--- --- ----- ----- ----- ----- -------------- + 3.0 10 oah az oah hoa 5.5622 + 3.0 10 oas az oah hoa 1.2333 + 3.0 10 ob az oah hoa 4.4779 + 3.0 10 oah az oas sz 26.9482 + 3.0 10 oas az oas sz 47.7261 + 3.0 10 ob az oas sz 5.7883 + 3.0 10 oah az ob hb 1.8526 + 3.0 10 oah az ob sz -43.6531 + 3.0 10 oas az ob hb -5.6200 + 3.0 10 oas az ob sz -14.4662 + 1.0 1 c c c c -22.0450 + 1.0 1 c c c c- -34.6290 + 1.0 1 c c c c= -27.9127 + 1.0 1 c c c c=1 -27.9127 + 1.0 1 c c c c=2 -27.9127 + 1.0 1 c c c c_0 -20.3304 + 1.0 1 c c c c_1 -0.3801 + 1.0 1 c c c h -16.1640 + 1.0 1 c c c n -1.0631 + 1.0 1 c c c n+ -41.0718 + 1.1 1 c c c n= 0.0000 + 1.1 1 c c c n=1 0.0000 + 1.1 1 c c c n=2 0.0000 + 1.0 1 c c c na -27.3953 + 1.0 1 c c c o -29.0420 + 1.0 1 c c c s -26.7100 + 1.3 1 c- c c c_1 0.0000 + 1.3 1 c- c c cp 0.0000 + 1.0 1 c- c c h -15.6070 + 1.3 1 c- c c n 0.0000 + 1.0 1 c= c c c= -9.6558 + 1.0 1 c= c c c=1 -9.6558 + 1.0 1 c= c c c=2 -9.6558 + 1.0 1 c= c c h -18.3717 + 1.0 1 c=1 c c c=1 -9.6558 + 1.0 1 c=1 c c c=2 -9.6558 + 1.0 1 c=1 c c h -18.3717 + 1.0 1 c=2 c c c=2 -9.6558 + 1.0 1 c=2 c c h -18.3717 + 1.0 1 c_0 c c c_0 -4.2783 + 1.3 1 c_0 c c c_1 0.0000 + 1.0 1 c_0 c c h -14.3155 + 1.3 1 c_0 c c n 0.0000 + 1.0 1 c_0 c c o -32.4436 + 1.0 1 c_1 c c c_1 0.1398 + 1.3 1 c_1 c c cp 0.0000 + 1.0 1 c_1 c c h -5.3624 + 1.0 1 c_1 c c n 0.3510 + 1.3 1 c_1 c c o 0.0000 + 1.3 1 c_1 c c s 0.0000 + 1.3 1 cp c c h 0.0000 + 1.3 1 cp c c n 0.0000 + 1.0 1 h c c h -12.5640 + 1.0 1 h c c n -12.7974 + 1.0 1 h c c n+ -18.9263 + 1.1 1 h c c n= -27.5064 + 1.1 1 h c c n=1 -27.5064 + 1.1 1 h c c n=2 -27.5064 + 1.0 1 h c c na -15.7572 + 1.0 1 h c c nr -27.5064 + 1.0 1 h c c o -20.2006 + 1.0 1 h c c s -13.1026 + 1.3 1 n c c o 0.0000 + 1.3 1 n c c s 0.0000 + 1.0 1 na c c na -11.2307 + 1.0 1 o c c o -14.0484 + 1.0 1 s c c s -13.9674 + 1.0 1 c c c- o- -28.7420 + 1.0 1 h c c- o- -19.4570 + 1.3 1 n c c- o- 0.0000 + 1.0 1 c c c= c -2.1072 + 1.0 1 c c c= c= -20.3707 + 1.0 1 c c c= c=1 -20.3707 + 1.0 1 c c c= c=2 -20.3707 + 1.0 1 c c c= h -16.8993 + 1.0 1 c= c c= c= -20.1370 + 1.0 1 c= c c= c=1 -20.1370 + 1.0 1 c= c c= c=2 -20.1370 + 1.0 1 c= c c= h -8.3551 + 1.0 1 c=1 c c= c= -20.1370 + 1.0 1 c=1 c c= c=1 -20.1370 + 1.0 1 c=1 c c= c=2 -20.1370 + 1.0 1 c=1 c c= h -8.3551 + 1.0 1 c=2 c c= c= -20.1370 + 1.0 1 c=2 c c= c=1 -20.1370 + 1.0 1 c=2 c c= c=2 -20.1370 + 1.0 1 c=2 c c= h -8.3551 + 1.0 1 h c c= c -12.8653 + 1.0 1 h c c= c= -13.6826 + 1.0 1 h c c= c=1 -13.6826 + 1.0 1 h c c= c=2 -13.6826 + 1.0 1 h c c= h -10.9512 + 1.0 1 c c c=1 c -2.1072 + 1.0 1 c c c=1 c= -20.3707 + 1.0 1 c c c=1 c=1 -20.3707 + 1.0 1 c c c=1 c=2 -20.3707 + 1.0 1 c c c=1 h -16.8993 + 1.0 1 c= c c=1 c= -20.1370 + 1.0 1 c= c c=1 c=1 -20.1370 + 1.0 1 c= c c=1 c=2 -20.1370 + 1.0 1 c= c c=1 h -8.3551 + 1.0 1 c=1 c c=1 c= -20.1370 + 1.0 1 c=1 c c=1 c=1 -20.1370 + 1.0 1 c=1 c c=1 c=2 -20.1370 + 1.0 1 c=1 c c=1 h -8.3551 + 1.0 1 c=2 c c=1 c= -20.1370 + 1.0 1 c=2 c c=1 c=1 -20.1370 + 1.0 1 c=2 c c=1 c=2 -20.1370 + 1.0 1 c=2 c c=1 h -8.3551 + 1.0 1 h c c=1 c -12.8653 + 1.0 1 h c c=1 c= -13.6826 + 1.0 1 h c c=1 c=1 -13.6826 + 1.0 1 h c c=1 c=2 -13.6826 + 1.0 1 h c c=1 h -10.9512 + 1.0 1 c c c=2 c -2.1072 + 1.0 1 c c c=2 c= -20.3707 + 1.0 1 c c c=2 c=1 -20.3707 + 1.0 1 c c c=2 c=2 -20.3707 + 1.0 1 c c c=2 h -16.8993 + 1.0 1 c= c c=2 c= -20.1370 + 1.0 1 c= c c=2 c=1 -20.1370 + 1.0 1 c= c c=2 c=2 -20.1370 + 1.0 1 c= c c=2 h -8.3551 + 1.0 1 c=1 c c=2 c= -20.1370 + 1.0 1 c=1 c c=2 c=1 -20.1370 + 1.0 1 c=1 c c=2 c=2 -20.1370 + 1.0 1 c=1 c c=2 h -8.3551 + 1.0 1 c=2 c c=2 c= -20.1370 + 1.0 1 c=2 c c=2 c=1 -20.1370 + 1.0 1 c=2 c c=2 c=2 -20.1370 + 1.0 1 c=2 c c=2 h -8.3551 + 1.0 1 h c c=2 c -12.8653 + 1.0 1 h c c=2 c= -13.6826 + 1.0 1 h c c=2 c=1 -13.6826 + 1.0 1 h c c=2 c=2 -13.6826 + 1.0 1 h c c=2 h -10.9512 + 1.0 1 c c c_0 c -10.3309 + 1.0 1 c c c_0 h -9.8926 + 1.0 1 c c c_0 o -0.8819 + 1.0 1 c c c_0 o_1 -24.7000 + 1.0 1 h c c_0 c -12.8684 + 1.0 1 h c c_0 h -9.3256 + 1.0 1 h c c_0 o -13.9734 + 1.0 1 h c c_0 o_1 -23.1923 + 1.0 1 o c c_0 h -2.0131 + 1.0 1 o c c_0 o_1 -23.6140 + 1.0 1 c c c_1 n -5.4514 + 1.0 1 c c c_1 o_1 -8.0190 + 1.0 1 h c c_1 n -12.2417 + 1.0 1 h c c_1 o_1 -15.3496 + 1.0 1 n c c_1 n -1.7888 + 1.0 1 n c c_1 o_1 -6.5339 + 1.3 1 n+ c c_1 n 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 + 1.3 1 c c cp cp 0.0000 + 1.3 1 c c cp np 0.0000 + 1.0 1 h c cp cp -5.8888 + 1.3 1 h c cp np 0.0000 + 1.0 1 c c n c -1.7549 + 1.0 1 c c n c_1 -7.4314 + 1.0 1 c c n h* -4.6337 + 1.3 1 c- c n c_1 0.0000 + 1.3 1 c- c n h* 0.0000 + 1.0 1 c_1 c n c 0.1586 + 1.0 1 c_1 c n c_1 -9.2222 + 1.0 1 c_1 c n h* -0.9915 + 1.0 1 h c n c -12.2367 + 1.0 1 h c n c_1 -8.1335 + 1.0 1 h c n h* -6.6590 + 1.0 1 c c n+ c -18.1594 + 1.0 1 c c n+ h+ -15.9511 + 1.3 1 c_0 c n+ h+ 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 + 1.0 1 h c n+ c -14.0443 + 1.0 1 h c n+ h+ -9.0674 + 1.1 1 c c n= cr -28.6245 + 1.1 1 h c n= cr -8.0135 + 1.1 1 c c n=1 cr -28.6245 + 1.1 1 h c n=1 cr -8.0135 + 1.1 1 c c n=2 cr -28.6245 + 1.1 1 h c n=2 cr -8.0135 + 1.0 1 c c na c -24.3818 + 1.0 1 c c na h* -7.5499 + 1.0 1 h c na c -12.5567 + 1.0 1 h c na h* -10.4258 + 1.0 1 c c nr c+ -28.6245 + 1.0 1 c c nr h* -8.8981 + 1.0 1 h c nr c+ -8.0135 + 1.0 1 h c nr h* -9.6278 + 1.0 1 c c o c -19.0059 + 1.0 1 c c o c_0 -15.7082 + 1.0 1 c c o h* -12.1038 + 1.0 1 c_0 c o c_0 -4.2319 + 1.0 1 h c o c -16.4438 + 1.0 1 h c o c_0 -13.1500 + 1.0 1 h c o h* -10.5093 + 1.0 1 c c s c -32.8949 + 1.0 1 c c s h -28.1728 + 1.0 1 c c s s -24.3566 + 1.0 1 h c s c -26.4900 + 1.0 1 h c s h -18.6334 + 1.0 1 h c s s -19.9315 + 1.0 1 s c s c -16.2487 + 1.0 1 s c s h -7.5707 + 2.2 9 h c si c -17.5802 + 2.2 9 h c si h -12.9341 + 2.2 9 h c si si -13.3679 + 1.0 1 nr c+ nr c -14.5350 + 1.0 1 nr c+ nr h* -4.4896 + 1.0 1 c c= c= c -5.5205 + 1.0 1 c c= c= h -7.6912 + 1.0 1 h c= c= h -7.0058 + 1.0 1 c c= c=1 c -5.5205 + 1.0 1 c c= c=1 h -7.6912 + 1.0 1 h c= c=1 c -7.6912 + 1.0 1 h c= c=1 h -7.0058 + 1.0 1 c c= c=2 c -5.5205 + 1.0 1 c c= c=2 h -7.6912 + 1.0 1 h c= c=2 c -7.6912 + 1.0 1 h c= c=2 h -7.0058 + 1.0 1 c c=1 c=1 h -7.6912 + 1.0 1 c c=1 c=2 h -7.6912 + 1.0 1 h c=1 c=2 c -7.6912 + 1.0 1 c c=2 c=2 h -7.6912 + 1.0 1 c c_0 o c -12.2070 + 1.0 1 c c_0 o h* -10.5663 + 1.0 1 h c_0 o c -9.5860 + 1.0 1 h c_0 o h* -6.2388 + 1.0 1 o_1 c_0 o c -32.9368 + 1.0 1 o_1 c_0 o h* -16.1882 + 1.0 1 c c_1 n c -6.5335 + 1.0 1 c c_1 n h* -1.3234 + 1.0 1 h c_1 n c -5.5930 + 1.0 1 h c_1 n c_1 -0.7515 + 1.0 1 h c_1 n h* -5.3514 + 1.0 1 n c_1 n h* -1.5159 + 1.0 1 o_1 c_1 n c -15.5547 + 1.0 1 o_1 c_1 n c_1 -3.3556 + 1.0 1 o_1 c_1 n h* -7.3186 + 1.0 1 c cp cp cp -14.4097 + 1.0 1 c cp cp h 4.4444 + 1.3 1 c cp cp nh 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp h -4.8141 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 cp cp cp o -21.0247 + 1.0 1 cp cp cp op 0.0000 + 2.2 9 cp cp cp si 0.0000 + 1.0 1 cp cp cp sp 0.0000 + 1.0 1 h cp cp h 0.3598 + 1.0 1 h cp cp nh -1.3637 + 1.0 1 h cp cp nn 0.0000 + 1.0 1 h cp cp np -7.3709 + 1.0 1 h cp cp o 4.2296 + 1.0 1 h cp cp op -6.0317 + 2.2 9 h cp cp si 0.0000 + 1.0 1 h cp cp sp -8.2210 + 1.0 1 nh cp cp nh 0.0000 + 1.0 1 nh cp cp np 0.0000 + 1.0 1 np cp cp np 0.0000 + 1.0 1 np cp cp op 0.0000 + 1.0 1 np cp cp sp 0.0000 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 cp cp nh h* 0.1778 + 1.0 1 cp cp nh np 0.0000 + 1.0 1 h cp nh cp -2.3617 + 1.0 1 h cp nh h* -1.9416 + 1.0 1 h cp nh np 9.7176 + 1.0 1 nh cp nh cp 0.0000 + 1.0 1 nh cp nh h* -0.3671 + 1.0 1 np cp nh cp 0.0000 + 1.0 1 np cp nh h* -5.3541 + 1.0 1 cp cp nn h* -7.1755 + 1.0 1 np cp nn h* -8.0600 + 1.3 1 c cp np cp 0.0000 + 1.0 1 cp cp np cp 0.0000 + 1.0 1 cp cp np nh 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.0 1 h cp np cp -8.7021 + 1.0 1 h cp np nh -8.1940 + 1.0 1 h cp np np -8.7693 + 1.0 1 nh cp np cp 0.0000 + 1.0 1 nn cp np cp 0.0000 + 1.0 1 np cp np cp 0.0000 + 1.0 1 op cp np cp 0.0000 + 1.0 1 op cp np np 0.0000 + 1.0 1 sp cp np cp 0.0000 + 1.0 1 sp cp np np 0.0000 + 1.0 1 cp cp o h* -4.6072 + 1.0 1 cp cp op cp 0.0000 + 1.0 1 h cp op cp -13.3085 + 1.0 1 np cp op cp 0.0000 + 2.2 9 cp cp si h 0.0000 + 1.0 1 cp cp sp cp 0.0000 + 1.0 1 h cp sp cp -12.4136 + 1.0 1 np cp sp cp 0.0000 + 1.1 1 nr cr n= c -14.5350 + 1.1 1 nr cr n=1 c -14.5350 + 1.1 1 nr cr n=2 c -14.5350 + 1.1 1 n= cr nr h* -4.4896 + 1.1 1 n=1 cr nr h* -4.4896 + 1.1 1 n=2 cr nr h* -4.4896 + 1.0 1 cp nh np cp 0.0000 + 1.0 1 h* nh np cp 5.3945 + 1.0 1 cp np np cp 0.0000 + 3.0 10 az oas sz oas 47.7261 + 3.0 10 az oas sz osh 3.0141 + 3.0 10 az oas sz oss 40.5387 + 3.0 10 az ob sz osh 32.7202 + 3.0 10 az ob sz oss -12.9867 + 3.0 10 hb ob sz osh -29.1724 + 3.0 10 hb ob sz oss 0.0000 + 3.0 10 hos osh sz oas 0.0000 + 3.0 10 hos osh sz ob -8.3930 + 3.0 10 hos osh sz osh 5.0402 + 3.0 10 hos osh sz oss 0.0000 + 3.0 10 sz oss sz oas -13.1383 + 3.0 10 sz oss sz ob 15.9000 + 3.0 10 sz oss sz osh 4.3761 + 3.0 10 sz oss sz oss 5.7889 + 1.0 1 c s s c -16.7205 + 1.0 1 c s s h -28.2282 + 1.0 1 h s s h -20.9653 + 2.2 9 c si si h -16.9141 + 2.2 9 h si si h -10.8232 + 2.2 9 h si si si -12.2861 + + +#torsion-torsion_1 cff91 + +> E = F * cos(phi) * cos(phi') } + +!Ver Ref I J K L M K(Phi,Phi') +!--- --- ----- ----- ----- ----- ----- ----------- + +#reference 1 +@Author Biosym Technologies inc +@Date 25-December-91 +cff91 forcefield created +December 1991 + +#reference 2 +@Author Shenghua Shi +@Date 17-August-91 +automatic parameter assignment included +September 1992 + +#reference 3 +@Author Shenghua Shi +@Date 17-August-91 +for conjugated systems +September 1992 + +#reference 4 +@Author Huai Sun +@Date 20-August-91 +added atom types and parameters for polyurea, urethane, siloxane and carbonate + +#reference 5 +@Author Huai Sun +@Date 20-August-92 +polycarbonate parameters + +#reference 6 +@Author Huai Sun +@Date 26-July-93 +added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2. + +#reference 7 +@Author Huai Sun +@Date 26-September-93 +refined parameters for urethanes + +#reference 8 +@Author Huai Sun +@Date 26-October-93 +estimated parameters based on literature survey and ab initio calculations. + +#reference 9 +@Author Huai Sun +@Date 1-November-94 +added parameters for silanes. + +#reference 10 +@Author Joerg-R. Hill +@Date 2-December-92 +parameters for zeolites + +#reference 11 +@Author Behnam Vessal +@Date 9-June-95 +parameters for metals were added + +#reference 12 +@Author Huai Sun +@Date 12-October-95 +added 2-pyridinol; added polyphosphazene + +#reference 13 +@Author LAMMPS Mailing List +@Date 8-October-13 +added hydroxy-apatite related parameters +#end diff --git a/tools/msi2lmp/frc_files/pcff.rlb b/tools/msi2lmp/frc_files/pcff.rlb new file mode 100644 index 0000000000..1215910cc1 --- /dev/null +++ b/tools/msi2lmp/frc_files/pcff.rlb @@ -0,0 +1,2 @@ +VERSION +elib diff --git a/tools/msi2lmp/frc_files/pcff_templates.dat b/tools/msi2lmp/frc_files/pcff_templates.dat new file mode 100644 index 0000000000..d69f110cc3 --- /dev/null +++ b/tools/msi2lmp/frc_files/pcff_templates.dat @@ -0,0 +1,1927 @@ +! mcff_templates +! Template file of potential type assignment templates for the mcff +! forcefield (March-1995) +! + +type: ? + ! anything + template: (>*) +end_type + +type: lp + !lone pair + template: (>L (-*)) +end_type + +type:c + ! generic SP3 carbon + template: (>C) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c3 + ! sp3 carbon with 3 h's 1 heavy + template: (>C(-H)(-H)(-H)(-*)) + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:c2 + ! sp3 carbon with 2 H's, 2 Heavy's + template:(>C(-H)(-H)(-*)(-*)) + atom_test:4 + disallowed_elements:H + end_test + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:co + ! sp3 carbon in acetals + template:(>C(-O)(-O)(-*)(-*)) +end_type + +type:coh + ! sp3 carbon in acetals with hydrogen + template:(>C(-O)(-O)(-H)(-*)) +end_type + +type: c1 + ! sp3 carbon with 1 H 3 heavies + template: (>C(-H)(-*)(-*)(-*)) + atom_test:3 + disallowed_elements:H + end_test + atom_test:4 + disallowed_elements:H + end_test + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: c3m + ! sp3 carbon in 3-membered ring + template: (>C) + atom_test:1 + hybridization:SP3 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4m + ! sp3 carbon in 4-membered ring + template: (>C) + atom_test:1 + hybridization:SP3 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4m + ! sp3 carbon in 4-membered ring + template: (>C) + atom_test:1 + hybridization:SP3 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c3h + ! sp3 carbon in 3-membered ring with hydrogens + template: (>C(-H)) + atom_test:1 + hybridization:SP3 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4h + ! sp3 carbon in 4-membered ring with hydrogens + template: (>C(-H)) + atom_test:1 + hybridization:SP3 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4h + ! sp3 carbon in 4-membered ring + template: (>C(-H)) + atom_test:1 + hybridization:SP3 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:c_a + !general amino acid alpha carbon (sp3) + template: (>C(-N(-*))(-C[~O])(~*)(~*)) +end_type + +type: cg + ! sp3 alpha carbon in glycine + template: (>C(-H)(-H)(-C[~O])(-N(-H))) +end_type + +type: c=2 + ! non aromatic doubly bonded carbon + template: (>C(=*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-*)(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-*)(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-*)(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-C)(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template: (>C(=C(-*)(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-*)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-C)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-C)(-C))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C[=N(-N(-*)(-*))](-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C[=N(-C(-*)(-*)(-*))](-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C[=N(-*)](-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-*)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-*)(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type:cp + ! SP2 aromatic carbon with partial double bond + template:(>C) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + end_test +end_type + +type:cp + ! This is used for aromatic carbons that fail the aromaticity test because + ! the current ring checker is to lame to figure on a ring with more than + ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict + ! with the above 'cp' definition. This can be removed when the ring checker + ! is made more robust. + template: [>C(-*)(:*)(:*)] + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c5 + ! Sp2 aromatic carbon in 5-membered ring + template:(>C) + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + + +type:ci + ! sp2 aromatic carbon in charged imidazole ring (His+) + template: (>C(:N(-H)(:C))(:N(-H)(:C))) + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:2 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:4 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:5 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:6 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + + atom_test:7 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: ci + ! Carbon in charged imidazole ring + template:(>C(=N(-C(=C(-N)))(-H))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test +end_type + +type: ci + ! Carbon in charged imidazole ring + template:(>C(-N(-C(=N(-H)(-C))))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test +end_type + +type: ci + ! Carbon in charged imidazole ring + template:(>C(=C(-N(-C(=N(-C)(-H)))))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test +end_type + + + + +type: cs + ! SP2 aromatic carbon in 5 membered ring next to S + template:(>C(~S)) + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:2 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: cr + ! c in neutral arginine + template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) ) +end_type + +type: c+ + ! c in guanidinium group + template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) ) +end_type + +type: c+ + ! c in guanidinium group + template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) ) +end_type + +type: c- + ! c in charged carboxylate + template: [>C[:O][:O](-*)] +end_type + +type: c- + ! c in charged carboxylate + ! How do we indicate that the second O has nothing bonded to it ? + ! what makes it not match COOH ? + template: [>C[=O][-O](-*)] +end_type + +type: ct + ! sp carbon involved in a triple bond + template: (>C(#*)) +end_type + +type: na + ! sp3 nitrogen in amines + template: (>N (-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + + +type: n+ + ! sp3 nitrogen in protonated amines + template: (>N(-H)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: n4 + ! sp3 nitrogen with 4 substituents + template: (>N(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test + atom_test:2 + disallowed_elements:H + end_test + atom_test:3 + disallowed_elements:H + end_test + atom_test:4 + disallowed_elements:H + end_test + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: nb + ! sp2 nitrogen in aromatic amines + template: (>N(~C)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + Aromaticity:NON_AROMATIC + end_test + atom_test: 2 + hybridization: SP2 + Aromaticity: AROMATIC + end_test +end_type + +type: nb + ! sp2 nitrogen in aromatic amines + template: (>N(~C(:*)(:*))(-*)(-*)) + atom_test: 1 + hybridization: SP2 + Aromaticity:NON_AROMATIC + end_test + atom_test:2 + hybridization: SP2 + Aromaticity:NON_AROMATIC + end_test +end_type + +type: n + ! generic sp2 nitrogen (in amids)) + template: (>N(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + end_test +end_type + +type: n3m + ! sp3 nitrogen in 3- membered ring + template: (>N(-*)(-*)(-*)) + atom_test: 1 + hybridization: SP3 + aromaticity: NON_AROMATIC + ring:PLANAR(3) + end_test +end_type + +type: n4m + ! sp3 nitrogen in 4- membered ring + template: (>N(-*)(-*)(-*)) + atom_test: 1 + hybridization: SP3 + aromaticity: NON_AROMATIC + ring:PLANAR(4) + end_test +end_type + +type: n4m + ! sp3 nitrogen in 4- membered ring + template: (>N(-*)(-*)(-*)) + atom_test: 1 + hybridization: SP3 + aromaticity: NON_AROMATIC + ring:NON_PLANAR(4) + end_test +end_type + +type: n3n + ! sp2 nitrogen in 3- membered ring + template: (>N(~*)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + ring:PLANAR(3) + end_test +end_type + +type: n4n + ! sp2 nitrogen in 3- membered ring + template: (>N(~*)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + ring:PLANAR(4) + end_test +end_type + +type: n4n + ! sp2 itrogen in 4- membered ring + template: (>N(~*)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + ring:NON_PLANAR(4) + end_test +end_type + +type: np + ! sp2 nitrogen in 5- or 6- membered ring + ! not bonded to hydrogen + template: [>N(~*)(~*)] + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + end_test +atom_test:2 + disallowed_elements:P H + end_test +atom_test:3 + disallowed_elements:P H + end_test +end_type + +type: np + ! sp2 nitrogen in 5- or 6- membered ring + ! not bonded to hydrogen + template: [>N(:*)(:*)] + atom_test:1 + hybridization: SP2 + aromaticity:NON_AROMATIC + end_test +atom_test:2 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:P H + end_test +atom_test:3 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:P H + end_test +end_type + +type: npc + ! sp2 nitrogen in 5- or 6- membered ring + ! bonded to a heavy atom + template: [>N(~*)(~*)(~*)] + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + end_test +atom_test:2 + disallowed_elements:H + end_test +atom_test:3 + disallowed_elements:H + end_test +atom_test:4 + disallowed_elements:H + end_test +end_type + +type: npc + ! sp2 nitrogen in 5- or 6- membered ring + ! bonded to a heavy atom + template: [>N(:*)(:*)(~*)] + atom_test:1 + hybridization: SP2 + aromaticity:NON_AROMATIC + end_test +atom_test:2 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:H + end_test +atom_test:3 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:H + end_test +atom_test:4 + disallowed_elements:H + end_test +end_type + +type: nh + ! sp2 nitrogen in 5-or 6- membered ring + ! with hydrogen attached + template: (>N(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + end_test +end_type + +type: nh+ + ! protonated nitrogen in 6- membered ring + ! with hydrogen attached + template: (>N(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + ring:PLANAR(6) + end_test +end_type + +type: nho + ! sp2 nitrogen in 6- membered ring + ! next to a carbonyl group and with a hydrogen + ! attached + template: (>N(~C[=O])(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + ring:PLANAR(6) + end_test +end_type + +type: nho + ! sp2 nitrogen in 6- membered ring + ! next to a carbonyl group and with a hydrogen + ! attached + template: (>N(~C[:O])(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + ring:PLANAR(6) + end_test +end_type + + +type: n2 + !sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H)))) + atom_test: 1 + aromaticity: NON_AROMATIC + hybridization:SP2 + end_test +end_type + +type: n=2 + ! sp2 nitrogen in neutral arginine (double bond) + template: (>N(=*)) + atom_test: 1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: [>N(=*)(-N(-*)(-*))] + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: [>N(=*)(-C(-*)(-*)(-*))] + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: [>N(=*)(-*)] + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-*)(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-*)(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-*)(-C(-*)(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! phosphazene nitrogen + template: [>N(:P)(:P)] +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template: (>N(=C(-*)(-N(-*)(-*)))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-N(-*)(-*))(-N(-*)(-*)))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-*)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-C)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-C)(-C))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + + +type: n=1 + ! non aromatic nitrogen doubly bonded to an end nitrogen + template: (>N(=N(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic nitrogen doubly bonded to an end nitrogen + template: (>N(=N(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic nitrogen doubly bonded to an end nitrogen + template: (>N(=N(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n1 + !sp2 nitrogen in charged arginine + template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H)))) + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + + +type: ni + ! Nitrogen in charged imidazole ring + template:(>N(-H)(:C)(:C(:N(-H)))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test +end_type + +type: ni + ! Nitrogen in charged imidazole ring + template:[>N(=C(-N(-C(=C))))(-H)(-C)] + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:7 + ring:PLANAR(5) + end_test +end_type + + +type: ni + ! Nitrogen in charged imidazole ring + template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*)) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:7 + ring:PLANAR(5) + end_test +end_type + +type:nt + ! sp nitrogen involved in a triple bond + template:(>N(#*)) +end_type + +type:nz + ! sp nitrogen in N2 + template:[>N[#N]] +end_type + +type:o + ! generic SP3 oxygen in alcohol, ether,or acid group + template (>O) + atom_test:1 + end_test +end_type + +type oh + ! oxygen bonded to hydrogen + template: (>O(-H)(-*)) +end_type + +type:oc + ! SP3 oxygen in ether or acetals + template (>O(-C)(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:oe + ! SP3 oxygen in ester + template (>O(-C(=O))(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:oe + ! SP3 oxygen in ester + template (>O(:C[:O])(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:o3e + ! SP3 oxygen in three membered ring + template (>O(-C)(-C)) + atom_test:1 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type:o4e + ! SP3 oxygen in non-planar four membered ring + template (>O(-C)(-C)) + atom_test:1 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:o4e + ! SP3 oxygen in planar four memberedd ring + template (>O(-C)(-C)) + atom_test:1 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: o= + ! oxygen double bonded to O, N,C,S,P + template: (>O(=*)) + atom_test:2 + allowed_elements: O,N,C,S,P + end_test +end_type + +type: o- + ! partial double oxygen bonded to something then bonded to + ! another partial double oxygen + template: [>O(:*[:O])] + atom_test:2 + allowed_elements: C,P + end_test +end_type + +type: o- + ! double bonded oxygen in charged carboxylate COO- + ! or charged phosphate POO- + template: [>O(=*[-O])] + atom_test:2 + allowed_elements: C,P + end_test +end_type + +type: o- + ! single bonded oxygen in charged carboxylate COO- + ! or charged phosphate POO- + template: [>O[-*[=O]]] + atom_test:2 + allowed_elements: C,P + end_test +end_type + +type: op + ! SP2 aromatic in 5 membered ring + template:(>O) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: op + ! SP2 aromatic in 5 membered ring + template:(>O(:*)(:*)) + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: o* + !oxygen in water + template (>O(-H)(-H)) +end_type + +type:h + ! generic hydrogen + template: (>H (-*) ) + atom_test:2 + allowed_elements:C,Si,H + end_test +end_type + +type:hc + ! hydrogen bonded to carbon + template: (>H (-C) ) +end_type + +type:hs + ! hydrogen bonded to sulfur + template: (>H (-S) ) +end_type + +type:hsi + ! hydrogen bonded to silicon + template: (>H (-Si) ) +end_type + +type:hp + ! hydrogen bonded to phosphorus + template: (>H (-P) ) +end_type + +type:h* + ! hydrogen bonded to fluorine, nitrogen, Oxygen + template: (>H(-*)) + atom_test:2 + allowed_elements:O,N,F + end_test +end_type + +type:ho + ! hydrogen bonded to oxygen + template: (>H(-O)) +end_type + +type: hi + ! Hydrogen in charged imidazole ring + template:(>H(-N(:C)(:C(:N(-*))))) + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test +end_type + +type: hi + ! Hydrogen in charged imidazole ring + template:(>H(-N(=C(-N(-H)(-C(=C))))(-C))) + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test + atom_test:7 + ring:PLANAR(5) + end_test + atom_test:8 + ring:PLANAR(5) + end_test +end_type + +type: hi + ! Hydrogen in charged imidazole ring + template:(>H(-N(-C(=C(-N(=C)(-H))))(-C))) + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test + atom_test:8 + ring:PLANAR(5) + end_test +end_type + +type:hw + ! hydrogen in water + template: (>H(-O(-H))) +end_type + + +type:hn + ! hydrogen bonded to nitrogen + template: (>H (-N) ) +end_type + +type:h+ + ! charged hydrogen in cations + template: (>H (-N(-*)(-*)(-*)) ) +end_type + +type:dw + ! deuterium in heivy water + template: (>D(-O(-D))) +end_type + + +type:s + ! sp3 sulfur + template: (>S) +end_type + +type:sc + ! sp3 sulfur in methionines (C-S-C) group + template: (>S(-C)(-C)) +end_type + +type:s3e + ! sulfur in three membered ring + template (>S(-C)(-C)) + atom_test:1 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type:s4e + ! sulfur in four membered ring + template (>S(-C)(-C)) + atom_test:1 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:s4e + ! sulfur in three membered ring + template (>S(-C)(-C)) + atom_test:1 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:s1 + ! sp3 sulfur involved in (S-S) group of disulfides + template: (>S(-S)) +end_type + +type:sh + ! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) + template: (>S(-H)(-*)) + atom_test:3 + disallowed_elements:S + end_test +end_type + +type: sp + ! sulfur in an aromatic ring (e.g. thiophene) + template: (>S) + atom_test:1 + aromaticity: AROMATIC + hybridization:SP2 + ring: PLANAR(5) + end_test +end_type + +type: sp + ! sulfur in an aromatic ring (e.g. thiophene) + template: (>S(:*)(:*)) + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + ring: PLANAR(5) + end_test +end_type + +type: s' + ! S in thioketone group + template: (>S(=*)) + atom_test:2 + allowed_elements: C,P,N,O + end_test +end_type + +type: sf + ! S in sulfonate group + template: (>S(=O)(=O)(-*)(-*)) + atom_test:1 + hybridization:SP3 + aromaticity:NON_AROMATIC + end_test + atom_test:4 + disallowed_elements:S + end_test + atom_test:5 + disallowed_elements:S + end_test +end_type + +type: s- + ! partial double sulfur bonded to something then bonded to + ! another partial double oxygen or sulfur + template: [>S(:*[:*])] + atom_test:2 + allowed_elements: C,P + end_test + atom_test:3 + allowed_elements: O,S + end_test +end_type + +type: s- + ! double bonded sulfur in charged phosphate PSS- or PSO- + template: [>S(=*[-*])] + atom_test:2 + allowed_elements: C,P + end_test + atom_test:3 + allowed_elements: O,S + end_test +end_type + +type: s- + ! single bonded sulfur in charged phosfur PSS- or PSO- + template: [>S[-*[=*]]] + atom_test:2 + allowed_elements: C,P + end_test + atom_test:3 + allowed_elements: O,S + end_test +end_type + + +type: ca+ + ! calcium ion + template: [>Ca] +end_type + +type: f + !fluorine atom + template: (>F (-*)) +end_type + +type: cl + !chlorine atom + template: (>Cl (-*)) +end_type + +type: Cl + !chlorine ion + template: [>Cl] +end_type + +type: br + !bromine atom + template: (>Br (-*)) +end_type + +type: Br + !bromine ion + template: [>Br] +end_type + +type: i + !iodine atom + template: (>I (-*)) +end_type + +type: p + ! General phosphorous atom + template: (>P) +end_type + +type: p= + ! phopsphorous with double bond + template: [>P (=*) (-*) (-*) (-*)] + atom_test: 2 + allowed_elements: O,S,N + end_test +end_type + +type: p= + ! phopsphorous with double bond + template: [>P (:N) (:N) (-*) (-*)] +end_type + +type: si + !silicon atom + template: (>Si) +end_type + +! +! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF +! + +type: o_1 + ! carbonyl oxygen + template: (>O (=C(~*)(~*)) ) +end_type + +type: oo + ! carbonyl oxygen of carbonates + template: (>O (=C(-O)(-O)) ) +end_type + +type: o_2 + ! ester oxygen + template: (>O (-C (=O)) (-*)) + atom_test: 4 + allowed_elements: C, H + end_test +end_type + +type: oz + ! ester oxygen in carbonate + template: (>O (-C (=O)(-O)) (-*)) + atom_test: 5 + allowed_elements: C, H + end_test +end_type + +type:c_0 + ! aldehydes and ketones carbonyl carbon + template: (>C (=O) (-*) (-*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:2 + allowed_elements: O,S + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: C, H + end_test +end_type + +type:c_1 + ! amide, acid and ester carbonyl carbon + template: (>C (=O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:2 + allowed_elements: O,S + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:c_2 + ! carbamate, urea carbonyl carbon + template: (>C (=O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:3 + allowed_elements: N + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:cz + ! carbonate carbonyl carbon + template: (>C (=O) (-O) (-O)) + atom_test:1 + hybridization:sp2 + end_test +end_type + +type: n_2 + ! nitrogen in carbamate + template: (>N (~C(=O)) (-H) (~*)) + atom_test: 1 + aromaticity:NON_AROMATIC + end_test + atom_test: 5 + allowed_elements: C, H + end_test +end_type + +type:hn2 + ! hydrogen bonded to nitrogen + template: (>H (-N (~C(=O)(-*)) (~*))) + atom_test: 2 + aromaticity:NON_AROMATIC + end_test + atom_test: 5 + allowed_elements: O, N, C, H + end_test + atom_test: 6 + allowed_elements: C, H + end_test +end_type + +type:ho2 + ! hydroxyl hydrogen + template: (>H (-O (-C(=O)) ) ) +end_type + +type: osi + ! oxygen in siloxane + template: (>O (-Si) (-*) ) + atom_test: 3 + allowed_elements: Si, H + end_test +end_type + +type: sio + ! siloxane silicon + template: (>SI (-O) (-*) (-*) (-*) ) + atom_test: 3 + allowed_elements: O, C, H + end_test + atom_test: 4 + allowed_elements: O, C, H + end_test + atom_test: 5 + allowed_elements: O, C, H + end_test +end_type + +type: he + ! Helium + template: (>He) +end_type + +type: ne + ! Neon atom + template: (>Ne) +end_type + +type: ar + ! Argon atom + template: (>Ar) +end_type + +type: kr + ! Krypton atom + template: (>Kr) +end_type + +type: xe + ! Xenon atom + template: (>Xe) +end_type + +type: sz + ! silicon atom in zeolites (SiO4 tetrahedron) + template: (>Si(-O)(-O)(-O)(-O)) +end_type + +type: az + ! aluminium atom in zeolites (AlO4 tetrahedron) + template: (>Al(-O)(-O)(-O)(-O)) +end_type + +type:ob + ! oxygen in a Al-(OH)-Si bridge + template: [>O(-Al)(-Si)(-H)] +end_type + +type:oas + ! oxygen in an Al-O-Si bridge + template: [>O(-Al)(-Si)] +end_type + +type:oss + ! oxygen in a Si-O-Si bridge + template: [>O(-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O))] +end_type + +type:osh + ! oxygen in silanol groups + template: [>O(-Si(-O)(-O)(-O))(-H)] +end_type + +type:oah + ! oxygen in AlOH groups + template: [>O(-Al)(-H)] +end_type + +type:hos + ! hydrogen in silanol groups + template: (>H [-O(-Si(-O)(-O)(-O))] ) +end_type + +type:hoa + ! hydrogen in AlOH groups + template: (>H [-O(-Al)] ) +end_type + +type:hb + ! hydrogen in bridging OH groups + template: (>H [-O(-Al)(-Si)] ) +end_type + +type: Al + ! Aluminium Metal + template: (>Al) +end_type + +type: Na + ! Sodium Metal + template: (>Na) +end_type + +type: Pt + ! Platinum Metal + template: (>Pt) +end_type + +type: Pd + ! Palladium Metal + template: (>Pd) +end_type + +type: Au + ! Gold Metal + template: (>Au) +end_type + +type: Ag + ! Silver Metal + template: (>Ag) +end_type + +type: Sn + ! Tin Metal + template: (>Sn) +end_type + +type: K + ! Potassium Metal + template: (>K) +end_type + +type: Li + ! Lithium Metal + template: (>Li) +end_type + +type: Mo + ! Molybdenum Metal + template: (>Mo) +end_type + +type: Fe + ! Iron Metal + template: (>Fe) +end_type + +type: W + ! Tungsten Metal + template: (>W) +end_type + +type: Ni + ! Nickel Metal + template: (>Ni) +end_type + +type: Cr + ! Chromium Metal + template: (>Cr) +end_type + +type: Cu + ! Copper Metal + template: (>Cu) +end_type + +type: Pb + ! Lead Metal + template: (>Pb) +end_type + + +precedence: +(? + (h(hsi)(hc)) + (hs) + (hp) + (h*(ho(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi))(hi))) + (cp(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-)) + (c=2(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+) + (c=2(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+))) + (c_0)(c_1)(c_2)(cz)(c-)(ct)(ci) + (c(c1(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h))))) + (c(c2(c_a(cg(c3m(c3h))(c4m(c3m)(c4h(c3h)))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h))))) + (c(c3)(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))) + (o(osi(oss)(osi(osh)))(oas)(oh(o_2(oz))(o*)(osi(ob))(osi(oss)(osh(osi)))(oas)(oah))(oc(oe(o_2(oz)))(o3e)(o4e))(oe(o_2(oz)))(o3e)(o4e)(op)(o=(o-)(o_1(oo)))(o-))(o3e)(o4e)(op)(o=(o-))(o-)(oh(o_2(oz))) + (na(n+)(n4)(n3m)(n4m)) (n(n3n)(n4n)(nb(n_2)(n3n)(n4n))) (nb(n_2)(n3n)(n4n)) + (np) (nh(ni)(nh+(nho))) (n2) (ni) (nt(nz)) (na(npc)) (npc) (n(npc)) + (n(np(ni))(nh(ni)(nh+(nho)))(ni)(n2)(nb(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni))) + (n=2(n=1(n=(n1)))(n=(n1))(n1))(n1) + (n(n_2)(n=2(n=1(n=(n1)))(n=(n1)))(n1))(n1) + (n=) + (s(sc(s'(sf))(sp)(s3e)(s4e)(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e)))(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf))(sp)) + (p(p=)) + (si(sio(sz))) + (ca+) + (f) + (cl)(Cl) + (br)(Br) + (i) + (he) + (ne) + (ar) + (kr) + (xe) + (lp) + (dw) + (Al(az)) + (Na) + (Pt) + (Pd) + (Au) + (Ag) + (Sn) + (K) + (Li) + (Mo) + (Fe) + (W) + (Ni) + (Cr) + (Cu) + (Pb) +) +end_precedence + diff --git a/tools/msi2lmp/src/CheckLists.c b/tools/msi2lmp/src/CheckLists.c new file mode 100644 index 0000000000..d6b60b39ae --- /dev/null +++ b/tools/msi2lmp/src/CheckLists.c @@ -0,0 +1,39 @@ +#include "msi2lmp.h" + +void CheckLists() { + int i; + + for (i=0; i < total_no_bonds; i++) { + if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0]) + || (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) { + fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type); + } + } + + for (i=0; i < total_no_angles;i++) { + if ((atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0]) + || (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1]) + || (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2])) { + fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type); + } + } + + for (i=0; i < total_no_dihedrals; i++) { + if ((atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0]) + || (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1]) + || (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2]) + || (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) { + fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type); + } + } + + for (i=0; i < total_no_oops; i++) { + + if ((atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0]) + || (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1]) + || (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2]) + || (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3])) { + fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type); + } + } +} diff --git a/tools/msi2lmp/src/Forcefield.h b/tools/msi2lmp/src/Forcefield.h new file mode 100644 index 0000000000..99018e25f9 --- /dev/null +++ b/tools/msi2lmp/src/Forcefield.h @@ -0,0 +1,35 @@ +/****************************** +* +* This is the header file for the routine that reads the forcefield file +* into memory in order to speed up searching. +* +* It defines the data structures used to store the force field in memory +*/ + +#define MAX_NO_MEMS 6 +#define MAX_NO_PARAMS 8 + +struct FrcFieldData { + float ver; /* Version number of forcefield entry */ + int ref; /* Reference within forcefield */ + char ff_types[MAX_NO_MEMS][5]; + double ff_param[MAX_NO_PARAMS]; +}; + +struct FrcFieldItem { + char keyword[25]; + int number_of_members; /* number of members of item */ + int number_of_parameters; /* number of parameters of item */ + int entries; /* number of entries in item list */ + struct FrcFieldData *data; /* contains all eqiuv and param data */ +}; + +extern struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop, + ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13; + +/* prototypes */ +extern void InitializeItems(void); +extern void ClearFrcItem(struct FrcFieldItem *item); +extern void SearchAndFill(struct FrcFieldItem *item); +extern const char *SearchAndCheck(const char *); + diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c new file mode 100644 index 0000000000..e183c529e0 --- /dev/null +++ b/tools/msi2lmp/src/GetParameters.c @@ -0,0 +1,1310 @@ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include +#include +#include + +static int find_improper_body_data(char [][5],struct FrcFieldItem,int *); +static void rearrange_improper(int,int); +static int find_trigonal_body_data(char [][5],struct FrcFieldItem); +static int find_angleangle_data(char [][5],struct FrcFieldItem,int[]); +static int find_match(int, char [][5],struct FrcFieldItem,int *); +static int match_types(int,int,char [][5],char [][5],int *); +static double get_r0(int,int); +static double get_t0(int,int,int); +static int quo_cp(); +static void get_equivs(int,char [][5],char[][5]); +static int find_equiv_type(char[]); + +/**********************************************************************/ +/* */ +/* GetParameters is a long routine for searching the forcefield */ +/* parameters (read in by ReadFrcFile) for parameters corresponding */ +/* to the different internal coordinate types derived by MakeLists */ +/* */ +/**********************************************************************/ + +void GetParameters() +{ + int i,j,k,backwards,cp_type,rearrange; + int kloc[3],multiplicity; + char potential_types[4][5]; + char equiv_types[4][5]; + double rab,rbc,rcd,tabc,tbcd,tabd,tcbd; + + if (pflag > 1) fprintf(stderr," Trying Atom Equivalences if needed\n"); + + /**********************************************************************/ + /* */ + /* Find masses of atom types */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_atom_types; i++) { + backwards = -1; + strncpy(potential_types[0],atomtypes[i].potential,5); + k = find_match(1,potential_types,ff_atomtypes,&backwards); + if (k < 0) { + printf(" Unable to find mass for %s\n",atomtypes[i].potential); + condexit(10); + } else { + atomtypes[i].mass = ff_atomtypes.data[k].ff_param[0]; + } + } + + /**********************************************************************/ + /* */ + /* Find VDW parameters for atom types */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_atom_types; i++) { + backwards = 0; + for (j=0; j < 2; j++) atomtypes[i].params[j] = 0.0; + strncpy(potential_types[0],atomtypes[i].potential,5); + k = find_match(1,potential_types,ff_vdw,&backwards); + if (k < 0) { + get_equivs(1,potential_types,equiv_types); + + if (pflag > 2) printf(" Using equivalences for VDW %s -> %s\n", + potential_types[0],equiv_types[0]); + + k = find_match(1,equiv_types,ff_vdw,&backwards); + } + if (k < 0) { + printf(" Unable to find vdw data for %s\n",atomtypes[i].potential); + condexit(11); + } else { + if (ljtypeflag == 0) { + if((ff_vdw.data[k].ff_param[0] != 0.0 ) && + (ff_vdw.data[k].ff_param[1] != 0.0)) { + atomtypes[i].params[0] = + (ff_vdw.data[k].ff_param[1]* + ff_vdw.data[k].ff_param[1])/(4.0*ff_vdw.data[k].ff_param[0]); + atomtypes[i].params[1] = pow((ff_vdw.data[k].ff_param[0]/ + ff_vdw.data[k].ff_param[1]), + (1.0/6.0)); + } + } else if (ljtypeflag == 1) { + atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1]; + atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0]; + } else { + printf(" Unknown LJ parameter type %d\n",ljtypeflag); + exit(111); + } + } + } + + if (pflag > 2) { + printf("\n Atom Types, Masses and VDW Parameters\n"); + for (i=0; i < no_atom_types; i++) { + printf(" %3s %8.4f %8.4f %8.4f\n", + atomtypes[i].potential,atomtypes[i].mass, atomtypes[i].params[0],atomtypes[i].params[1]); + } + } + + /**********************************************************************/ + /* */ + /* Find parameters for bond types */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_bond_types; i++) { + backwards = 0; + for (j=0; j < 4; j++) bondtypes[i].params[j] = 0.0; + for (j=0; j < 2; j++) + strncpy(potential_types[j], + atomtypes[bondtypes[i].types[j]].potential,5); + k = find_match(2,potential_types,ff_bond,&backwards); + if (k < 0) { + get_equivs(2,potential_types,equiv_types); + + if (pflag > 2) { + printf(" Using equivalences for bond %s %s -> %s %s\n", + potential_types[0],potential_types[1], + equiv_types[0],equiv_types[1]); + } + k = find_match(2,equiv_types,ff_bond,&backwards); + } + if (k < 0) { + printf(" Unable to find bond data for %s %s\n", + potential_types[0],potential_types[1]); + condexit(12); + } else { + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + bondtypes[i].params[0] = ff_bond.data[k].ff_param[1]; + bondtypes[i].params[1] = ff_bond.data[k].ff_param[0]; + } + + if (forcefield & FF_TYPE_CLASS2) { + for (j=0; j < 4; j++) + bondtypes[i].params[j] = ff_bond.data[k].ff_param[j]; + } + } + } + + if (pflag > 2) { + printf("\n Bond Types and Parameters\n"); + for (i=0; i < no_bond_types; i++) { + for (j=0; j < 2; j++) + printf(" %-3s",atomtypes[bondtypes[i].types[j]].potential); + for (j=0; j < 4; j++) + printf(" %8.4f",bondtypes[i].params[j]); + printf("\n"); + } + } + + + /**********************************************************************/ + /* */ + /* Find parameters for angle types including bondbond, */ + /* and bondangle parameters if Class II */ + /* */ + /* Each of the cross terms are searched separately even though */ + /* they share a given angle type. This allows parameters to be */ + /* in different order in the forcefield for each cross term or */ + /* maybe not even there. */ + /* */ + /**********************************************************************/ + for (i=0; i < no_angle_types; i++) { + backwards = 0; + for (j=0; j < 4; j++) angletypes[i].params[j] = 0.0; + for (j=0; j < 3; j++) + strncpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5); + k = find_match(3,potential_types,ff_ang,&backwards); + if (k < 0) { + get_equivs(3,potential_types,equiv_types); + if (pflag > 2) { + printf(" Using equivalences for angle %s %s %s -> %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2], + equiv_types[0],equiv_types[1], + equiv_types[2]); + } + k = find_match(3,equiv_types,ff_ang,&backwards); + } + if (k < 0) { + printf(" Unable to find angle data for %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2]); + condexit(13); + } else { + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + angletypes[i].params[0] = ff_ang.data[k].ff_param[1]; + angletypes[i].params[1] = ff_ang.data[k].ff_param[0]; + } + + if (forcefield & FF_TYPE_CLASS2) { + for (j=0; j < 4; j++) + angletypes[i].params[j] = ff_ang.data[k].ff_param[j]; + } + } + if (forcefield & FF_TYPE_CLASS2) { + get_equivs(3,potential_types,equiv_types); + if (pflag > 2) { + printf(" Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2], + equiv_types[0],equiv_types[1],equiv_types[2]); + } + for (j=0; j < 3; j++) angletypes[i].bondbond_cross_term[j] = 0.0; + for (j=0; j < 4; j++) angletypes[i].bondangle_cross_term[j] = 0.0; + + rab = get_r0(angletypes[i].types[0],angletypes[i].types[1]); + rbc = get_r0(angletypes[i].types[1],angletypes[i].types[2]); + + angletypes[i].bondbond_cross_term[1] = rab; + angletypes[i].bondbond_cross_term[2] = rbc; + angletypes[i].bondangle_cross_term[2] = rab; + angletypes[i].bondangle_cross_term[3] = rbc; + + k = find_match(3,potential_types,ff_bonbon,&backwards); + if (k < 0) { + k = find_match(3,equiv_types,ff_bonbon,&backwards); + } + if (k < 0) { + printf(" Unable to find bondbond data for %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2]); + condexit(14); + } else { + angletypes[i].bondbond_cross_term[0] = ff_bonbon.data[k].ff_param[0]; + } + k = find_match(3,potential_types,ff_bonang,&backwards); + if (k < 0) { + k = find_match(3,equiv_types,ff_bonang,&backwards); + } + if (k < 0) { + printf(" Unable to find bondangle data for %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2]); + condexit(15); + } else { + if (backwards) { + angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[1]; + angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[0]; + } else { + angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[0]; + angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[1]; + } + } + } + } + + if (pflag > 2) { + printf("\n Angle Types and Parameters\n"); + for (i=0; i < no_angle_types; i++) { + for (j=0; j < 3; j++) + printf(" %-3s", atomtypes[angletypes[i].types[j]].potential); + for (j=0; j < 4; j++) printf(" %8.4f",angletypes[i].params[j]); + printf("\n"); + } + + if (forcefield & FF_TYPE_CLASS2) { + printf("\n BondBond Types and Parameters\n"); + for (i=0; i < no_angle_types; i++) { + for (j=0; j < 3; j++) + printf(" %-3s",atomtypes[angletypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",angletypes[i].bondbond_cross_term[j]); + printf("\n"); + } + printf("\n BondAngle Types and Parameters\n"); + for (i=0; i < no_angle_types; i++) { + for (j=0; j < 3; j++) + printf(" %-3s",atomtypes[angletypes[i].types[j]].potential); + for (j=0; j < 4; j++) + printf(" %8.4f",angletypes[i].bondangle_cross_term[j]); + printf("\n"); + } + } + } + + /**********************************************************************/ + /* */ + /* Find parameters for dihedral types including endbonddihedral, */ + /* midbonddihedral, angledihedral, angleangledihedral and */ + /* bondbond13 parameters if Class II */ + /* */ + /* Each of the cross terms are searched separately even though */ + /* they share a given dihedral type. This allows parameters to be */ + /* in different order in the forcefield for each cross term or */ + /* maybe not even there. */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 6; j++) + dihedraltypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[dihedraltypes[i].types[j]].potential,5); + backwards = 0; + k = find_match(4,potential_types,ff_tor,&backwards); + + if (k < 0) { + get_equivs(4,potential_types,equiv_types); + + if (pflag > 2) { + printf(" Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_match(4,equiv_types,ff_tor,&backwards); + } + if (k < 0) { + printf(" Unable to find torsion data for %s %s %s %s\n", + potential_types[0], + potential_types[1], + potential_types[2], + potential_types[3]); + condexit(16); + } else { + if (forcefield & FF_TYPE_CLASS1) { + multiplicity = 1; + if (ff_tor.data[k].ff_types[0][0] == '*') + multiplicity = + atomtypes[dihedraltypes[i].types[1]].no_connect-1; + if (ff_tor.data[k].ff_types[3][0] == '*') + multiplicity *= + atomtypes[dihedraltypes[i].types[2]].no_connect-1; + + dihedraltypes[i].params[0] = ff_tor.data[k].ff_param[0]/(double) multiplicity; + if (ff_tor.data[k].ff_param[2] == 0.0) + dihedraltypes[i].params[1] = 1.0; + else if (ff_tor.data[k].ff_param[2] == 180.0) + dihedraltypes[i].params[1] = -1.0; + else { + printf(" Non planar phi0 for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + dihedraltypes[i].params[1] = 0.0; + } + dihedraltypes[i].params[2] = ff_tor.data[k].ff_param[1]; + } + if (forcefield & FF_TYPE_OPLSAA) { + for (j=0; j < 4; j++) + dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j]; + } + if (forcefield & FF_TYPE_CLASS2) { + for (j=0; j < 6; j++) + dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j]; + } + } + + if (forcefield & FF_TYPE_CLASS2) { + get_equivs(4,potential_types,equiv_types); + if (pflag > 2) { + printf(" Using equivalences for linear 4 body cross terms %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + + for (j=0; j < 8; j++) + dihedraltypes[i].endbonddihedral_cross_term[j] = 0.0; + for (j=0; j < 4; j++) + dihedraltypes[i].midbonddihedral_cross_term[j] = 0.0; + for (j=0; j < 8; j++) + dihedraltypes[i].angledihedral_cross_term[j] = 0.0; + for (j=0; j < 3; j++) + dihedraltypes[i].angleangledihedral_cross_term[j] = 0.0; + for (j=0; j < 3; j++) + dihedraltypes[i].bond13_cross_term[j] = 0.0; + + rab = get_r0(dihedraltypes[i].types[0],dihedraltypes[i].types[1]); + rbc = get_r0(dihedraltypes[i].types[1],dihedraltypes[i].types[2]); + rcd = get_r0(dihedraltypes[i].types[2],dihedraltypes[i].types[3]); + tabc = get_t0(dihedraltypes[i].types[0], + dihedraltypes[i].types[1], + dihedraltypes[i].types[2]); + + tbcd = get_t0(dihedraltypes[i].types[1], + dihedraltypes[i].types[2], + dihedraltypes[i].types[3]); + + dihedraltypes[i].endbonddihedral_cross_term[6] = rab; + dihedraltypes[i].endbonddihedral_cross_term[7] = rcd; + dihedraltypes[i].midbonddihedral_cross_term[3] = rbc; + dihedraltypes[i].angledihedral_cross_term[6] = tabc; + dihedraltypes[i].angledihedral_cross_term[7] = tbcd; + dihedraltypes[i].angleangledihedral_cross_term[1] = tabc; + dihedraltypes[i].angleangledihedral_cross_term[2] = tbcd; + dihedraltypes[i].bond13_cross_term[1] = rab; + dihedraltypes[i].bond13_cross_term[2] = rcd; + + backwards = 0; + k = find_match(4,potential_types,ff_endbontor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_endbontor,&backwards); + } + if (k < 0) { + printf(" Unable to find endbonddihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(17); + } else { + if (backwards) { + dihedraltypes[i].endbonddihedral_cross_term[0] = + ff_endbontor.data[k].ff_param[3]; + dihedraltypes[i].endbonddihedral_cross_term[1] = + ff_endbontor.data[k].ff_param[4]; + dihedraltypes[i].endbonddihedral_cross_term[2] = + ff_endbontor.data[k].ff_param[5]; + dihedraltypes[i].endbonddihedral_cross_term[3] = + ff_endbontor.data[k].ff_param[0]; + dihedraltypes[i].endbonddihedral_cross_term[4] = + ff_endbontor.data[k].ff_param[1]; + dihedraltypes[i].endbonddihedral_cross_term[5] = + ff_endbontor.data[k].ff_param[2]; + } else { + dihedraltypes[i].endbonddihedral_cross_term[0] = + ff_endbontor.data[k].ff_param[0]; + dihedraltypes[i].endbonddihedral_cross_term[1] = + ff_endbontor.data[k].ff_param[1]; + dihedraltypes[i].endbonddihedral_cross_term[2] = + ff_endbontor.data[k].ff_param[2]; + dihedraltypes[i].endbonddihedral_cross_term[3] = + ff_endbontor.data[k].ff_param[3]; + dihedraltypes[i].endbonddihedral_cross_term[4] = + ff_endbontor.data[k].ff_param[4]; + dihedraltypes[i].endbonddihedral_cross_term[5] = + ff_endbontor.data[k].ff_param[5]; + } + } + backwards = 0; + k = find_match(4,potential_types,ff_midbontor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_midbontor,&backwards); + } + if (k < 0) { + printf(" Unable to find midbonddihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(18); + } else { + dihedraltypes[i].midbonddihedral_cross_term[0] = + ff_midbontor.data[k].ff_param[0]; + dihedraltypes[i].midbonddihedral_cross_term[1] = + ff_midbontor.data[k].ff_param[1]; + dihedraltypes[i].midbonddihedral_cross_term[2] = + ff_midbontor.data[k].ff_param[2]; + } + + backwards = 0; + k = find_match(4,potential_types,ff_angtor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_angtor,&backwards); + } + if (k < 0) { + printf(" Unable to find angledihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(19); + } else { + if (backwards) { + dihedraltypes[i].angledihedral_cross_term[0] = + ff_angtor.data[k].ff_param[3]; + dihedraltypes[i].angledihedral_cross_term[1] = + ff_angtor.data[k].ff_param[4]; + dihedraltypes[i].angledihedral_cross_term[2] = + ff_angtor.data[k].ff_param[5]; + dihedraltypes[i].angledihedral_cross_term[3] = + ff_angtor.data[k].ff_param[0]; + dihedraltypes[i].angledihedral_cross_term[4] = + ff_angtor.data[k].ff_param[1]; + dihedraltypes[i].angledihedral_cross_term[5] = + ff_angtor.data[k].ff_param[2]; + } else { + dihedraltypes[i].angledihedral_cross_term[0] = + ff_angtor.data[k].ff_param[0]; + dihedraltypes[i].angledihedral_cross_term[1] = + ff_angtor.data[k].ff_param[1]; + dihedraltypes[i].angledihedral_cross_term[2] = + ff_angtor.data[k].ff_param[2]; + dihedraltypes[i].angledihedral_cross_term[3] = + ff_angtor.data[k].ff_param[3]; + dihedraltypes[i].angledihedral_cross_term[4] = + ff_angtor.data[k].ff_param[4]; + dihedraltypes[i].angledihedral_cross_term[5] = + ff_angtor.data[k].ff_param[5]; + } + } + backwards = 0; + k = find_match(4,potential_types,ff_angangtor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_angangtor,&backwards); + } + if (k < 0) { + printf(" Unable to find angleangledihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(20); + } else { + dihedraltypes[i].angleangledihedral_cross_term[0] = + ff_angangtor.data[k].ff_param[0]; + } + cp_type = quo_cp(); + if ((cp_type >= 0) && + ((dihedraltypes[i].types[0] == cp_type) || + (dihedraltypes[i].types[1] == cp_type) || + (dihedraltypes[i].types[2] == cp_type) || + (dihedraltypes[i].types[3] == cp_type) )) { + backwards = 0; + k = find_match(4,potential_types,ff_bonbon13,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_bonbon13,&backwards); + } + if (k < 0) { + printf(" Unable to find bond13 data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(21); + } else { + dihedraltypes[i].bond13_cross_term[0] = + ff_bonbon13.data[k].ff_param[0]; + } + } + } + } + + if (pflag > 2) { + printf("\n Dihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 6; j++) + printf(" %8.4f",dihedraltypes[i].params[j]); + printf("\n"); + } + + if (forcefield & FF_TYPE_CLASS2) { + + printf("\n EndBondDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 8; j++) + printf(" %8.4f",dihedraltypes[i].endbonddihedral_cross_term[j]); + printf("\n"); + } + printf("\n MidBondDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 4; j++) + printf(" %8.4f",dihedraltypes[i].midbonddihedral_cross_term[j]); + printf("\n"); + } + + printf("\n AngleDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 8; j++) + printf(" %8.4f",dihedraltypes[i].angledihedral_cross_term[j]); + printf("\n"); + } + + printf("\n AngleAngleDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]); + printf("\n"); + } + + printf("\n Bond13 Types and Parameters\n"); + + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",dihedraltypes[i].bond13_cross_term[j]); + printf("\n"); + } + } + } + + + /**********************************************************************/ + /* */ + /* Find parameters for oop types */ + /* */ + /* This is the most complicated of all the types because the */ + /* the class I oop is actually an improper torsion and does */ + /* not have the permutation symmetry of a well defined oop */ + /* The net result is that if one does not find the current */ + /* atom type ordering in the forcefield file then one must try each */ + /* of the next permutations (6 in total) and when a match is found */ + /* the program must go back and rearrange the oop type AND the atom */ + /* ordering in the oop lists for those with the current type */ + /* */ + /* The Class II oop types are easier but also tedious since the */ + /* program has to try all permutations of the a c and d atom */ + /* types to find a match. A special routine is used to do this. */ + /* */ + /* Fortunately, there are typically few oop types */ + /* */ + /**********************************************************************/ + + if (forcefield & FF_TYPE_CLASS1) { + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[ooptypes[i].types[j]].potential,5); + + k = find_improper_body_data(potential_types,ff_oop,&rearrange); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + + if (pflag > 2) { + printf(" Using equivalences for oop %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_improper_body_data(equiv_types,ff_oop,&rearrange); + } + if (k < 0) { + printf(" Unable to find oop data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(22); + } else { + ooptypes[i].params[0] = ff_oop.data[k].ff_param[0]; + if (ff_oop.data[k].ff_param[2] == 0.0) + ooptypes[i].params[1] = 1.0; + else if (ff_oop.data[k].ff_param[2] == 180.0) + ooptypes[i].params[1] = -1.0; + else { + printf(" Non planar phi0 for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + ooptypes[i].params[1] = 0.0; + } + ooptypes[i].params[2] = ff_oop.data[k].ff_param[1]; + if (rearrange > 0) rearrange_improper(i,rearrange); + } + } + } + + if (forcefield & FF_TYPE_CLASS2) { + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 3; j++) + ooptypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[ooptypes[i].types[j]].potential,5); + k = find_trigonal_body_data(potential_types,ff_oop); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + if (pflag > 2) { + printf(" Using equivalences for oop %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_trigonal_body_data(equiv_types,ff_oop); + } + if (k < 0) { + printf(" Unable to find oop data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(23); + } else { + for (j=0; j < 2; j++) + ooptypes[i].params[j] = ff_oop.data[k].ff_param[j]; + } + } + } + + if (pflag > 2) { + printf("\n OOP Types and Parameters\n"); + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[ooptypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",ooptypes[i].params[j]); + printf("\n"); + } + } + + + /**********************************************************************/ + /* */ + /* Find parameters for angleangle types (Class II only) */ + /* */ + /* This is somewhat complicated in that one set of four types */ + /* a b c d has three angleangle combinations so for each type */ + /* the program needs to find three sets of parameters by */ + /* progressively looking for data for different permutations of */ + /* a c and d */ + /* */ + /**********************************************************************/ + + if (forcefield & FF_TYPE_CLASS2) { + + for (i=0; i < no_oop_types; i++) { + + for (j=0; j < 6; j++) ooptypes[i].angleangle_params[j] = 0.0; + + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[ooptypes[i].types[j]].potential,5); + + + tabc = get_t0(ooptypes[i].types[0], + ooptypes[i].types[1], + ooptypes[i].types[2]); + + tabd = get_t0(ooptypes[i].types[0], + ooptypes[i].types[1], + ooptypes[i].types[3]); + tcbd = get_t0(ooptypes[i].types[2], + ooptypes[i].types[1], + + ooptypes[i].types[3]); + + ooptypes[i].angleangle_params[3] = tabc; + ooptypes[i].angleangle_params[4] = tcbd; + ooptypes[i].angleangle_params[5] = tabd; + + k = find_angleangle_data(potential_types,ff_angang,kloc); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + if (pflag > 2) { + printf(" Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + k = find_angleangle_data(equiv_types,ff_angang,kloc); + } + } + if (k < 0) { + printf(" Unable to find angleangle data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(24); + } else { + for (j=0; j < 3; j++) { + if (kloc[j] > -1) + ooptypes[i].angleangle_params[j] = ff_angang.data[kloc[j]].ff_param[0]; + } + } + } + + for (i=0; i < no_angleangle_types; i++) { + for (j=0; j < 6; j++) angleangletypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[angleangletypes[i].types[j]].potential,5); + + tabc = get_t0(angleangletypes[i].types[0], + angleangletypes[i].types[1], + angleangletypes[i].types[2]); + tabd = get_t0(angleangletypes[i].types[0], + angleangletypes[i].types[1], + angleangletypes[i].types[3]); + tcbd = get_t0(angleangletypes[i].types[2], + angleangletypes[i].types[1], + angleangletypes[i].types[3]); + + angleangletypes[i].params[3] = tabc; + angleangletypes[i].params[4] = tcbd; + angleangletypes[i].params[5] = tabd; + + k = find_angleangle_data(potential_types,ff_angang,kloc); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_angleangle_data(equiv_types,ff_angang,kloc); + } + if (k < 0) { + printf(" Unable to find angleangle data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(25); + } else { + for (j=0; j < 3; j++) { + if (kloc[j] > -1) + angleangletypes[i].params[j] = + ff_angang.data[kloc[j]].ff_param[0]; + } + } + } + if (pflag > 2) { + printf("\n AngleAngle Types and Parameters\n"); + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[ooptypes[i].types[j]].potential); + for (j=0; j < 6; j++) + printf(" %8.4f",ooptypes[i].angleangle_params[j]); + printf("\n"); + } + for (i=0; i < no_angleangle_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[angleangletypes[i].types[j]].potential); + for (j=0; j < 6; j++) printf(" %8.4f",angleangletypes[i].params[j]); + printf("\n"); + } + } + } +} + +int find_improper_body_data(char types1[][5],struct FrcFieldItem item, + int *rearrange_ptr) +{ + int k,backwards; + char mirror_types[4][5]; + + backwards = 0; + + /* a b c d */ + + *rearrange_ptr = 0; + k = find_match(4,types1,item,&backwards); + if (k >= 0) return k; + + /* a b d c */ + + *rearrange_ptr = 1; + strncpy(mirror_types[0],types1[0],5); + strncpy(mirror_types[1],types1[1],5); + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b a c */ + + *rearrange_ptr = 2; + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b c a */ + + *rearrange_ptr = 3; + strncpy(mirror_types[2],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* c b a d */ + + *rearrange_ptr = 4; + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[3],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* c b d a */ + + *rearrange_ptr = 5; + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + return k; +} + +void rearrange_improper(int ooptype,int rearrange) +{ + int i,j,temp[4]; + + for (i=0; i < 4; i++) temp[i] = ooptypes[ooptype].types[i]; + + switch (rearrange) { + case 1: + ooptypes[ooptype].types[0] = temp[0]; + ooptypes[ooptype].types[2] = temp[3]; + ooptypes[ooptype].types[3] = temp[2]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[2] = temp[3]; + oops[i].members[3] = temp[2]; + } + } + break; + case 2: + ooptypes[ooptype].types[0] = temp[3]; + ooptypes[ooptype].types[2] = temp[0]; + ooptypes[ooptype].types[3] = temp[2]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[3]; + oops[i].members[2] = temp[0]; + oops[i].members[3] = temp[2]; + } + } + break; + case 3: + ooptypes[ooptype].types[0] = temp[3]; + ooptypes[ooptype].types[2] = temp[2]; + ooptypes[ooptype].types[3] = temp[0]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[3]; + oops[i].members[2] = temp[2]; + oops[i].members[3] = temp[0]; + } + } + break; + case 4: + ooptypes[ooptype].types[0] = temp[2]; + ooptypes[ooptype].types[2] = temp[0]; + ooptypes[ooptype].types[3] = temp[3]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[2]; + oops[i].members[2] = temp[0]; + oops[i].members[3] = temp[3]; + } + } + break; + case 5: + ooptypes[ooptype].types[0] = temp[2]; + ooptypes[ooptype].types[2] = temp[3]; + ooptypes[ooptype].types[3] = temp[0]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[2]; + oops[i].members[2] = temp[3]; + oops[i].members[3] = temp[0]; + } + } + break; + default: + break; + } +} + +int find_trigonal_body_data(char types1[][5],struct FrcFieldItem item) +{ + int k,backwards; + char mirror_types[4][5]; + + backwards = -1; + + /* a b c d */ + + k = find_match(4,types1,item,&backwards); + if (k >= 0) return k; + + /* a b d c */ + + strncpy(mirror_types[0],types1[0],5); + strncpy(mirror_types[1],types1[1],5); + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b a c */ + + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b c a */ + + strncpy(mirror_types[2],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + /* c b a d */ + + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[3],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* c b d a */ + + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + return k; +} + +int find_angleangle_data(char types1[][5],struct FrcFieldItem item,int kloc[3]) +{ + int k,backwards = -1; + char mirror_types[4][5]; + + strncpy(mirror_types[1],types1[1],5); + + /* go for first parameter a b c d or d b c a */ + + k = find_match(4,types1,item,&backwards); + if (k < 0) { + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + } + kloc[0] = k; + + /* go for second parameter d b a c or c b a d */ + + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k < 0) { + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[3],types1[3],5); + k = find_match(4,mirror_types,item,&backwards); + } + kloc[1] = k; + + /* go for third parameter a b d c or c b d a */ + + strncpy(mirror_types[0],types1[0],5); + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k < 0) { + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + } + kloc[2] = k; + k = 0; + if ((kloc[0] < 0) && (kloc[1] < 0) && (kloc[2] < 0)) k = -1; + return k; +} + +int find_match(int n, char types1[][5],struct FrcFieldItem item,int + *backwards_ptr) +{ + int k,match; + + match = 0; + k=0; + + /* Try for an exact match (no wildcards) first */ + + while (!match && (k < item.entries)) { + if (match_types(n, 0,types1,item.data[k].ff_types,backwards_ptr) == 1) + match = 1; + else + k++; + } + + /* Try again - allow wildcard matching */ + + if (!match) { + k=0; + while (!match && (k < item.entries)) { + if (match_types(n,1,types1,item.data[k].ff_types,backwards_ptr) == 1) + match = 1; + else + k++; + } + } + if (match) return k; + else return -1; +} + +int match_types(int n,int wildcard,char types1[][5],char types2[][5], + int *backwards_ptr) +{ + int k,match; + + /* Routine to match short arrays of characters strings which contain + atom potential types. The arrays range from 1 to 4 (VDW or equivalences, + bond, angle, dihedrals or oops). There are potentially four ways the + arrays can match: exact match (forwards), exact match when one array is + run backwards (backwards), forwards with wildcard character match allowed + (forwards *) and finally backwards with wildcard character match + (backwards *). If the variable, backwards (pointed by backwards_ptr) + is -1, then the backwards options are not to be used (such when + matching oop types) + */ + + + if (wildcard == 0) { + + /* forwards */ + + k=0; + match = 1; + while (match && (k < n)) { + if (strncmp(types1[k],types2[k],5) == 0) + k++; + else + match = 0; + } + } else { + + /* forwards * */ + + k=0; + + match = 1; + while (match && (k < n)) { + if ((strncmp(types1[k],types2[k],5) == 0) || + (types2[k][0] == '*')) + k++; + else + match = 0; + } + } + + if (match) { + *backwards_ptr = 0; + return 1; + } + if ((n < 2) || (*backwards_ptr == -1)) return 0; + + if (wildcard == 0) { + + /* backwards */ + + k=0; + match = 1; + while (match && (k < n)) { + if (strncmp(types1[n-k-1],types2[k],5) == 0) + k++; + else + match = 0; + } + } else { + + /* backwards * */ + + k=0; + match = 1; + while (match && (k < n)) { + if ((strncmp(types1[n-k-1],types2[k],5) == 0) || + (types2[k][0] == '*') ) + k++; + else + match = 0; + } + } + + if (match) { + *backwards_ptr = 1; + return 1; + } else return 0; +} + +double get_r0(int typei,int typej) +{ + int k,match; + double r; + + k=0; + match=0; + r = 0.0; + + while (!match && (k < no_bond_types)) { + if (((typei == bondtypes[k].types[0]) && + (typej == bondtypes[k].types[1])) || + ((typej == bondtypes[k].types[0]) && + (typei == bondtypes[k].types[1])) ) { + r = bondtypes[k].params[0]; + match = 1; + } else k++; + } + + if (match == 0) + printf(" Unable to find r0 for types %d %d\n",typei,typej); + return r; +} + +double get_t0(int typei,int typej,int typek) +{ + int k,match; + double theta; + + k=0; + match=0; + theta = 0.0; + + while (!match && (k < no_angle_types)) { + if (((typei == angletypes[k].types[0]) && + (typej == angletypes[k].types[1]) && + (typek == angletypes[k].types[2])) || + ((typek == angletypes[k].types[0]) && + (typej == angletypes[k].types[1]) && + (typei == angletypes[k].types[2])) ) { + theta = angletypes[k].params[0]; + match = 1; + } else k++; + } + + if (match == 0) + printf(" Unable to find t0 for types %d %d %d\n", + typei,typej,typek); + return theta; +} + +int quo_cp() +{ + char cp[] = "cp "; + int i,type,found; + + i = 0; + type = -1; + found = 0; + + while (!found && (i < no_atom_types)) { + if (strncmp(atomtypes[i].potential,cp,2) == 0) { + found = 1; + type = i; + } else i++; + } + + return type; +} + +void get_equivs(int ic,char potential_types[][5],char equiv_types[][5]) +{ + int i,k; + switch (ic) { + case 1: + k = find_equiv_type(potential_types[0]); + if (k > -1) strncpy(equiv_types[0],equivalence.data[k].ff_types[1],5); + break; + + case 2: + for (i=0; i < 2; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[2],5); + } + break; + case 3: + for (i=0; i < 3; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[3],5); + } + break; + case 4: + for (i=0; i < 4; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5); + } + break; + + case 5: + for (i=0; i < 4; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) + strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5); + } + break; + default: + printf(" Requesting equivalences of unsupported type: %d\n",ic); + condexit(26); + break; + } + return; +} + +int find_equiv_type(char potential_type[5]) +{ + int j,k,match; + + j = -1; + k = 0; + match = 0; + + while (!match && (k < equivalence.entries)) { + if (strncmp(potential_type, + equivalence.data[k].ff_types[0],5) == 0) { + match = 1; + j = k; + } else { + k++; + } + } + if (j < 0) + printf(" Unable to find equivalent type for %s\n",potential_type); + return j; +} diff --git a/tools/msi2lmp/src/InitializeItems.c b/tools/msi2lmp/src/InitializeItems.c new file mode 100644 index 0000000000..4df9fd0f10 --- /dev/null +++ b/tools/msi2lmp/src/InitializeItems.c @@ -0,0 +1,140 @@ +/* +* This function fills in the keyword field, the number of members for each +* item and the number of parameters for each item +* +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include + +void InitializeItems(void) +{ + /* ATOM TYPES */ + strcpy(ff_atomtypes.keyword,"#atom_types"); + ff_atomtypes.number_of_members = 1; + ff_atomtypes.number_of_parameters = 1; + + /* EQUIVALENCE */ + + strcpy(equivalence.keyword,"#equivalence"); + equivalence.number_of_members = 6; + equivalence.number_of_parameters = 0; + + /* NON-BOND */ + + strcpy(ff_vdw.keyword,"#nonbond"); + ff_vdw.number_of_members = 1; + ff_vdw.number_of_parameters = 2; + + /* BOND */ + + ff_bond.number_of_members = 2; + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + strcpy(ff_bond.keyword,"#quadratic_bond"); + ff_bond.number_of_parameters = 2; + } + + if (forcefield & FF_TYPE_CLASS2) { + strcpy(ff_bond.keyword,"#quartic_bond"); + ff_bond.number_of_parameters = 4; + } + + /* MORSE */ + + if (forcefield & FF_TYPE_CLASS1) { + ff_morse.number_of_members = 2; + strcpy(ff_morse.keyword,"#morse_bond"); + ff_morse.number_of_parameters = 3; + } + + /* ANGLE */ + + ff_ang.number_of_members = 3; + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + strcpy(ff_ang.keyword,"#quadratic_angle"); + ff_ang.number_of_parameters = 2; + } + + if (forcefield & FF_TYPE_CLASS2) { + strcpy(ff_ang.keyword,"#quartic_angle"); + ff_ang.number_of_parameters = 4; + } + + /* TORSION */ + + ff_tor.number_of_members = 4; + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + strcpy(ff_tor.keyword,"#torsion_1"); + ff_tor.number_of_parameters = 3; + } + + if (forcefield & FF_TYPE_CLASS2) { + strcpy(ff_tor.keyword,"#torsion_3"); + ff_tor.number_of_parameters = 6; + } + + /* OOP */ + + ff_oop.number_of_members = 4; + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + strcpy(ff_oop.keyword,"#out_of_plane"); + ff_oop.number_of_parameters = 3; + } + + if (forcefield & FF_TYPE_CLASS2) { + strcpy(ff_oop.keyword,"#wilson_out_of_plane"); + ff_oop.number_of_parameters = 2; + } + + if (forcefield & FF_TYPE_CLASS2) { + /* BOND-BOND */ + + strcpy(ff_bonbon.keyword,"#bond-bond"); + ff_bonbon.number_of_members = 3; + ff_bonbon.number_of_parameters = 1; + + /* BOND-ANGLE */ + + strcpy(ff_bonang.keyword,"#bond-angle"); + ff_bonang.number_of_members = 3; + ff_bonang.number_of_parameters = 2; + + /* ANGLE-TORSION */ + + strcpy(ff_angtor.keyword,"#angle-torsion_3"); + ff_angtor.number_of_members = 4; + ff_angtor.number_of_parameters = 6; + + /* ANGLE-ANGLE-TORSION */ + + strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1"); + ff_angangtor.number_of_members = 4; + ff_angangtor.number_of_parameters = 1; + + /* END-BOND-TORSION */ + + strcpy(ff_endbontor.keyword,"#end_bond-torsion_3"); + ff_endbontor.number_of_members = 4; + ff_endbontor.number_of_parameters = 6; + + /* MID-BOND-TORSION */ + + strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3"); + ff_midbontor.number_of_members = 4; + ff_midbontor.number_of_parameters = 3; + + /* ANGLE-ANGLE */ + + strcpy(ff_angang.keyword,"#angle-angle"); + ff_angang.number_of_members = 4; + ff_angang.number_of_parameters = 1; + + /* BOND-BOND-1-3 */ + + strcpy(ff_bonbon13.keyword,"#bond-bond_1_3"); + ff_bonbon13.number_of_members = 4; + ff_bonbon13.number_of_parameters = 1; + } +} diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c new file mode 100644 index 0000000000..19924386de --- /dev/null +++ b/tools/msi2lmp/src/MakeLists.c @@ -0,0 +1,774 @@ + +#include "msi2lmp.h" + +#include +#include + +static int count_bonds(); +static int count_angles(); +static int count_dihedrals(); +static int count_oops(); +static int count_angle_angles(); + +static void build_bonds_list(); +static void build_angles_list(); +static void build_dihedrals_list(); +static void build_oops_list(); +static void build_angleangles_list(); + +static void build_atomtypes_list(); +static void build_bondtypes_list(); +static void build_angletypes_list(); +static void build_dihedraltypes_list(); +static void build_ooptypes_list(); +static void build_angleangletypes_list(); + +static void swap_ints(int *,int *); +static void bubble_sort(int, int *, int *); + +void MakeLists() +{ + + total_no_bonds = count_bonds(); + total_no_angles = count_angles(); + total_no_dihedrals = count_dihedrals(); + total_no_oops = count_oops(); + total_no_angle_angles = count_angle_angles(); + + + atomtypes = (struct AtomTypeList *)calloc(MAX_ATOM_TYPES, + sizeof(struct AtomTypeList)); + if (atomtypes == NULL) { + fprintf(stderr,"Trouble allocating memory for atomtypes list - Exiting\n"); + exit(1); + } + + build_atomtypes_list(); + + + if (total_no_bonds > 0) { + bonds = (struct BondList *)calloc(total_no_bonds,sizeof(struct BondList)); + if (bonds == NULL) { + fprintf(stderr,"Trouble allocating memory for bonds list - Exiting\n"); + exit(1); + } + + build_bonds_list(); + + bondtypes = (struct BondTypeList *)calloc(MAX_BOND_TYPES, + sizeof(struct BondTypeList)); + if (bondtypes == NULL) { + fprintf(stderr,"Trouble allocating memory for bondtypes list - Exiting\n"); + exit(1); + } + + build_bondtypes_list(); + } + + if (total_no_angles > 0) { + angles = (struct AngleList *)calloc(total_no_angles, + sizeof(struct AngleList)); + if (angles == NULL) { + fprintf(stderr,"Trouble allocating memory for angles list - Exiting\n"); + exit(1); + } + + build_angles_list(); + + angletypes = (struct AngleTypeList *)calloc(MAX_ANGLE_TYPES, + sizeof(struct AngleTypeList)); + if (angletypes == NULL) { + fprintf(stderr,"Trouble allocating memory for angletypes list - Exiting\n"); + exit(1); + } + + build_angletypes_list(); + } + + if (total_no_dihedrals > 0) { + + dihedrals = (struct DihedralList *)calloc(total_no_dihedrals, + sizeof(struct DihedralList)); + if (dihedrals == NULL) { + fprintf(stderr,"Trouble allocating memory for dihedrals list - Exiting\n"); + exit(1); + } + + build_dihedrals_list(); + + dihedraltypes = (struct DihedralTypeList *)calloc(MAX_DIHEDRAL_TYPES, + sizeof(struct DihedralTypeList)); + if (dihedraltypes == NULL) { + fprintf(stderr,"Trouble allocating memory for dihedraltypes list - Exiting\n"); + exit(1); + } + + build_dihedraltypes_list(); + } + + if (total_no_oops > 0) { + oops = (struct OOPList *)calloc(total_no_oops,sizeof(struct OOPList)); + if (oops == NULL) { + fprintf(stderr,"Trouble allocating memory for oops list - Exiting\n"); + exit(1); + } + build_oops_list(); + + ooptypes = (struct OOPTypeList *)calloc(MAX_OOP_TYPES, + sizeof(struct OOPTypeList)); + if (ooptypes == NULL) { + fprintf(stderr,"Trouble allocating memory for ooptypes list - Exiting\n"); + exit(1); + } + + build_ooptypes_list(); + } + + if ((forcefield & FF_TYPE_CLASS2) && (total_no_angle_angles > 0)) { + + angleangles = (struct AngleAngleList *)calloc(total_no_angle_angles, + sizeof(struct AngleAngleList)); + + if (angleangles == NULL) { + fprintf(stderr,"Trouble allocating memory for angleangles list - Exiting\n"); + exit(1); + } + build_angleangles_list(); + + angleangletypes = (struct AngleAngleTypeList *)calloc(MAX_ANGLEANGLE_TYPES, + sizeof(struct AngleAngleTypeList)); + if (angleangletypes == NULL) { + fprintf(stderr,"Trouble allocating memory for angleangletypes list - Exiting\n"); + exit(1); + } + build_angleangletypes_list(); + } + + + if (pflag > 2) { + int i; + fprintf(stderr,"Atom Types\n N Potential\n"); + for (i=0; i < no_atom_types; i++) { + fprintf(stderr," %d %s\n",i,atomtypes[i].potential); + } + + fprintf(stderr,"Atoms\n"); + for (i=0; i < total_no_atoms; i++) { + fprintf(stderr,"Atom %3d %2d %-5s %7.4f %9.6f %9.6f %9.6f\n", + i,atoms[i].type,atoms[i].potential,atoms[i].q, + atoms[i].x[0],atoms[i].x[1],atoms[i].x[2]); + } + + if (total_no_bonds > 0) { + fprintf(stderr,"Bond Types\n"); + for (i=0; i < no_bond_types; i++) { + fprintf(stderr," %d %d %d %-s %-s\n",i,bondtypes[i].types[0], + bondtypes[i].types[1], + atomtypes[bondtypes[i].types[0]].potential, + atomtypes[bondtypes[i].types[1]].potential); + } + + fprintf(stderr,"Bonds\n N Type I J\n"); + for (i=0; i < total_no_bonds; i++) { + fprintf(stderr," %d %d %d %d\n",i,bonds[i].type, + bonds[i].members[0], + bonds[i].members[1]); + } + } + + if (total_no_angles > 0) { + fprintf(stderr,"Angle Types\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(stderr," %d %d %d %d %-s %-s %-s\n",i,angletypes[i].types[0], + angletypes[i].types[1],angletypes[i].types[2], + atomtypes[angletypes[i].types[0]].potential, + atomtypes[angletypes[i].types[1]].potential, + atomtypes[angletypes[i].types[2]].potential); + } + + fprintf(stderr,"Angles\n N Type I J K\n"); + for (i=0; i < total_no_angles; i++) { + fprintf(stderr," %d %d %d %d %d\n",i,angles[i].type, + angles[i].members[0], + angles[i].members[1], + angles[i].members[2]); + } + } + + if (total_no_dihedrals > 0) { + fprintf(stderr,"Dihedral Types\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i, + dihedraltypes[i].types[0], + dihedraltypes[i].types[1], + dihedraltypes[i].types[2], + dihedraltypes[i].types[3], + atomtypes[dihedraltypes[i].types[0]].potential, + atomtypes[dihedraltypes[i].types[1]].potential, + atomtypes[dihedraltypes[i].types[2]].potential, + atomtypes[dihedraltypes[i].types[3]].potential); + } + + fprintf(stderr,"Dihedrals\n N Type I J K L\n"); + for (i=0; i < total_no_dihedrals; i++) { + fprintf(stderr," %d %d %d %d %d %d\n",i,dihedrals[i].type, + dihedrals[i].members[0], + dihedrals[i].members[1], + dihedrals[i].members[2], + dihedrals[i].members[3]); + } + } + + if (total_no_oops > 0) { + fprintf(stderr,"Oop Types\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i, + ooptypes[i].types[0], + ooptypes[i].types[1], + ooptypes[i].types[2], + ooptypes[i].types[3], + atomtypes[ooptypes[i].types[0]].potential, + atomtypes[ooptypes[i].types[1]].potential, + atomtypes[ooptypes[i].types[2]].potential, + atomtypes[ooptypes[i].types[3]].potential); + } + + fprintf(stderr,"Oops\n N Type I J K L\n"); + for (i=0; i < total_no_oops; i++) { + fprintf(stderr," %d %d %d %d %d %d\n",i,oops[i].type, + oops[i].members[0], + oops[i].members[1], + oops[i].members[2], + oops[i].members[3]); + } + } + + if ((forcefield & FF_TYPE_CLASS2) & (total_no_angle_angles > 0)) { + + fprintf(stderr,"Angleangle Types\n"); + for (i=0; i < no_angleangle_types; i++) { + fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i, + angleangletypes[i].types[0], + angleangletypes[i].types[1], + angleangletypes[i].types[2], + angleangletypes[i].types[3], + atomtypes[angleangletypes[i].types[0]].potential, + atomtypes[angleangletypes[i].types[1]].potential, + atomtypes[angleangletypes[i].types[2]].potential, + atomtypes[angleangletypes[i].types[3]].potential); + } + fprintf(stderr,"AngleAngles\n N Type I J K L\n"); + for (i=0; i < total_no_angle_angles; i++) { + fprintf(stderr," %d %d %d %d %d %d\n",i,angleangles[i].type, + angleangles[i].members[0], + angleangles[i].members[1], + angleangles[i].members[2], + angleangles[i].members[3]); + } + } + } + + if (pflag > 1) { + fprintf(stderr,"\n"); + fprintf(stderr," Number of bonds, types = %7d %3d\n", + total_no_bonds,no_bond_types); + fprintf(stderr," Number of angles, types = %7d %3d\n", + total_no_angles, no_angle_types); + fprintf(stderr," Number of dihedrals, types = %7d %3d\n", + total_no_dihedrals, no_dihedral_types); + fprintf(stderr," Number of out-of-planes, types = %7d %3d\n", + total_no_oops, no_oop_types); + if (forcefield & FF_TYPE_CLASS2) + fprintf(stderr," Number of Angle Angle Terms, types = %7d %3d\n", + total_no_angle_angles, no_angleangle_types); + } +} + +int count_bonds() +{ + int i,j,n; + + for (n=0,i=0; i < total_no_atoms; i++) { + for (j=0; j < atoms[i].no_connect; j++) { + if (i < atoms[i].conn_no[j]) n++; + } + } + return n; +} + +void build_bonds_list() +{ + int i,j,n; + + for (n=0,i=0; i < total_no_atoms; i++) { + for (j=0; j < atoms[i].no_connect; j++) { + if (i < atoms[i].conn_no[j]) { + bonds[n ].type = 0; + bonds[n ].members[0] = i; + bonds[n++].members[1] = atoms[i].conn_no[j]; + } + } + } + return; +} + +int count_angles() +{ + int i,j,k,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (i=0; i < atoms[j].no_connect-1; i++) { + for (k=i+1; k < atoms[j].no_connect; k++) { + n++; + } + } + } + } + return n; +} + +void build_angles_list() +{ + int i,j,k,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (i=0; i < atoms[j].no_connect-1; i++) { + for (k=i+1; k < atoms[j].no_connect; k++) { + angles[n ].type = 0; + angles[n ].members[0] = atoms[j].conn_no[i]; + angles[n ].members[1] = j; + angles[n++].members[2] = atoms[j].conn_no[k]; + } + } + } + } + return; +} + +int count_dihedrals() +{ + int i,j,k,l,n; + int ii,kk,ll; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (kk=0; kk < atoms[j].no_connect; kk++) { + k = atoms[j].conn_no[kk]; + if (atoms[k].no_connect > 1) { + if (j < k) { + for (ii=0; ii < atoms[j].no_connect; ii++) { + i = atoms[j].conn_no[ii]; + if (i != k) { + for (ll=0; ll < atoms[k].no_connect; ll++) { + l = atoms[k].conn_no[ll]; + if (l != j) n++; + } + } + } + } + } + } + } + } + return n; +} + +void build_dihedrals_list() +{ + int i,j,k,l,n; + int ii,kk,ll; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (kk=0; kk < atoms[j].no_connect; kk++) { + k = atoms[j].conn_no[kk]; + if (atoms[k].no_connect > 1) { + if (j < k) { + for (ii=0; ii < atoms[j].no_connect; ii++) { + i = atoms[j].conn_no[ii]; + if (i != k) { + for (ll=0; ll < atoms[k].no_connect; ll++) { + l = atoms[k].conn_no[ll]; + if (l != j) { + dihedrals[n ].type = 0; + dihedrals[n ].members[0] = i; + dihedrals[n ].members[1] = j; + dihedrals[n ].members[2] = k; + dihedrals[n++].members[3] = l; + } + } + } + } + } + } + } + } + } + return; +} + +int +count_oops() +{ + int j,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect == 3) n++; + } + return n; +} + +void build_oops_list() +{ + int j,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + + if (atoms[j].no_connect == 3) { + oops[n ].type = 0; + oops[n ].members[0] = atoms[j].conn_no[0]; + oops[n ].members[1] = j; + oops[n ].members[2] = atoms[j].conn_no[1]; + oops[n++].members[3] = atoms[j].conn_no[2]; + } + } + return; +} + +int count_angle_angles() +{ + int num_triples[11] = {0,0,0,0,4,10,20,35,56,84,120}; + int j,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + n += num_triples[atoms[j].no_connect]; + } + return n; +} + +void build_angleangles_list() +{ + int i,j,k,l,nc,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + nc = atoms[j].no_connect; + if (nc > 3) { + for (i=0; i < nc-2; i++) { + for (k=i+1; k < nc-1; k++) { + for (l=k+1; l < nc; l++) { + angleangles[n].type = 0; + angleangles[n ].members[0] = atoms[j].conn_no[i]; + angleangles[n ].members[1] = j; + angleangles[n ].members[2] = atoms[j].conn_no[k]; + angleangles[n++].members[3] = atoms[j].conn_no[l]; + } + } + } + } + } + return; +} + + +void build_atomtypes_list() +{ + int j,k,n,match,atom_type=0; + + strncpy(atomtypes[0].potential,atoms[0].potential,5); + atoms[0].type = 0; + + atomtypes[0].no_connect = atoms[0].no_connect; + + for (n=1,j=1; j < total_no_atoms; j++) { + match = 0; + k = 0; + while (!match && (k < n)) { + if (strncmp(atomtypes[k].potential,atoms[j].potential,5) == 0) { + match = 1; + atom_type = k; + if (atomtypes[k].no_connect != atoms[j].no_connect) { + if (pflag > 0) fprintf(stderr," WARNING inconsistent # of connects on atom %d type %s\n",j, + atomtypes[k].potential); + } + } else k++; + } + if (match == 0) { + atom_type = n; + atomtypes[n].no_connect = atoms[j].no_connect; + strncpy(atomtypes[n++].potential,atoms[j].potential,5); + } + if (n >= MAX_ATOM_TYPES) { + fprintf(stderr,"Too many atom types (> 100) - error\n"); + exit(1); + } + atoms[j].type = atom_type; + } + no_atom_types = n; + return; +} + +void build_bondtypes_list() { + int j,k,n,match,bond_type=0; + int typei,typej; + + for (n=0,j=0; j < total_no_bonds; j++) { + typei = atoms[bonds[j].members[0]].type; + typej = atoms[bonds[j].members[1]].type; + if (typej < typei) { + swap_ints(&typei,&typej); + swap_ints(&bonds[j].members[0],&bonds[j].members[1]); + } + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == bondtypes[k].types[0]) && + (typej == bondtypes[k].types[1])) { + match = 1; + bond_type = k; + } else k++; + } + if (match == 0) { + bond_type = n; + bondtypes[n ].types[0] = typei; + bondtypes[n++].types[1] = typej; + } + if (n >= MAX_BOND_TYPES) { + fprintf(stderr,"Too many bond types (> 200) - error\n"); + exit(1); + } + + bonds[j].type = bond_type; + } + no_bond_types = n; + return; +} + +void build_angletypes_list() +{ + int j,k,n,match,angle_type=0; + int typei,typej,typek; + + for (n=0,j=0; j < total_no_angles; j++) { + typei = atoms[angles[j].members[0]].type; + typej = atoms[angles[j].members[1]].type; + typek = atoms[angles[j].members[2]].type; + if (typek < typei) { + swap_ints(&typei,&typek); + swap_ints(&angles[j].members[0],&angles[j].members[2]); + } + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == angletypes[k].types[0]) && + (typej == angletypes[k].types[1]) && + (typek == angletypes[k].types[2])) { + match = 1; + angle_type = k; + } else k++; + } + if (match == 0) { + angle_type = n; + angletypes[n ].types[0] = typei; + angletypes[n ].types[1] = typej; + angletypes[n++].types[2] = typek; + } + if (n >= MAX_ANGLE_TYPES) { + fprintf(stderr,"Too many angle types (> 300) - error\n"); + exit(1); + } + angles[j].type = angle_type; + } + no_angle_types = n; + return; +} + +void build_dihedraltypes_list() +{ + int j,k,n,match,dihedral_type=0; + int typei,typej,typek,typel; + + for (n=0,j=0; j < total_no_dihedrals; j++) { + typei = atoms[dihedrals[j].members[0]].type; + typej = atoms[dihedrals[j].members[1]].type; + typek = atoms[dihedrals[j].members[2]].type; + typel = atoms[dihedrals[j].members[3]].type; + if ((typek < typej) || ((typej == typek) && (typel < typei))) { + swap_ints(&typej,&typek); + swap_ints(&dihedrals[j].members[1],&dihedrals[j].members[2]); + swap_ints(&typei,&typel); + swap_ints(&dihedrals[j].members[0],&dihedrals[j].members[3]); + } + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == dihedraltypes[k].types[0]) && + (typej == dihedraltypes[k].types[1]) && + (typek == dihedraltypes[k].types[2]) && + (typel == dihedraltypes[k].types[3])) { + match = 1; + dihedral_type = k; + } else k++; + } + if (match == 0) { + dihedral_type = n; + dihedraltypes[n ].types[0] = typei; + dihedraltypes[n ].types[1] = typej; + dihedraltypes[n ].types[2] = typek; + dihedraltypes[n++].types[3] = typel; + } + if (n >= MAX_DIHEDRAL_TYPES) { + fprintf(stderr,"Too many dihedral types (> 400) - error\n"); + exit(1); + } + dihedrals[j].type = dihedral_type; + } + no_dihedral_types = n; + return; +} + +void build_ooptypes_list() +{ + int j,k,n,match,oop_type=0; + int temp_types[3],temp_pos[3]; + int typei,typej,typek,typel; + + for (n=0,j=0; j < total_no_oops; j++) { + typei = atoms[oops[j].members[0]].type; + typej = atoms[oops[j].members[1]].type; + typek = atoms[oops[j].members[2]].type; + typel = atoms[oops[j].members[3]].type; + temp_types[0] = typei; + temp_types[1] = typek; + temp_types[2] = typel; + + bubble_sort(3,temp_types,temp_pos); + + typei = temp_types[0]; + typek = temp_types[1]; + typel = temp_types[2]; + temp_types[0] = oops[j].members[0]; + temp_types[1] = oops[j].members[2]; + temp_types[2] = oops[j].members[3]; + oops[j].members[0] = temp_types[temp_pos[0]]; + oops[j].members[2] = temp_types[temp_pos[1]]; + oops[j].members[3] = temp_types[temp_pos[2]]; + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == ooptypes[k].types[0]) && + (typej == ooptypes[k].types[1]) && + (typek == ooptypes[k].types[2]) && + (typel == ooptypes[k].types[3])) { + match = 1; + oop_type = k; + } else k++; + } + if (match == 0) { + + oop_type = n; + ooptypes[n ].types[0] = typei; + ooptypes[n ].types[1] = typej; + ooptypes[n ].types[2] = typek; + ooptypes[n++].types[3] = typel; + } + if (n >= MAX_OOP_TYPES) { + fprintf(stderr,"Too many oop types (> 400) - error\n"); + exit(1); + } + oops[j].type = oop_type; + } + no_oop_types = n; + return; +} + +void build_angleangletypes_list() +{ + int j,k,n,match,angleangle_type=0; + int temp_types[3],temp_pos[3]; + int typei,typej,typek,typel; + + for (n=0,j=0; j < total_no_angle_angles; j++) { + + typei = atoms[angleangles[j].members[0]].type; + typej = atoms[angleangles[j].members[1]].type; + typek = atoms[angleangles[j].members[2]].type; + typel = atoms[angleangles[j].members[3]].type; + + temp_types[0] = typei; + temp_types[1] = typek; + temp_types[2] = typel; + + bubble_sort(3,temp_types,temp_pos); + + typei = temp_types[0]; + typek = temp_types[1]; + typel = temp_types[2]; + + temp_types[0] = angleangles[j].members[0]; + temp_types[1] = angleangles[j].members[2]; + temp_types[2] = angleangles[j].members[3]; + + angleangles[j].members[0] = temp_types[temp_pos[0]]; + angleangles[j].members[2] = temp_types[temp_pos[1]]; + angleangles[j].members[3] = temp_types[temp_pos[2]]; + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == angleangletypes[k].types[0]) && + (typej == angleangletypes[k].types[1]) && + (typek == angleangletypes[k].types[2]) && + (typel == angleangletypes[k].types[3])) { + match = 1; + angleangle_type = k; + } else k++; + } + if (match == 0) { + angleangle_type = n; + angleangletypes[n ].types[0] = typei; + angleangletypes[n ].types[1] = typej; + angleangletypes[n ].types[2] = typek; + angleangletypes[n++].types[3] = typel; + } + + if (n >= MAX_ANGLEANGLE_TYPES) { + fprintf(stderr,"Too many angleangle types (> 400) - error\n"); + exit(1); + } + angleangles[j].type = angleangle_type; + } + no_angleangle_types = n; + return; +} + +void swap_ints(int *i, int *j) +{ + int temp; + + temp = *i; + *i = *j; + *j = temp; + + return; +} + +void bubble_sort(int n, int *val, int *pos) +{ + int i,j; + + for (i=0; i < n; i++) pos[i] = i; + for (i=0; i < n-1; i++) { + for (j=1; j < n; j++) { + if (val[j] < val[i]) { + swap_ints(&val[i],&val[j]); + swap_ints(&pos[i],&pos[j]); + } + } + } +} diff --git a/tools/msi2lmp/src/Makefile b/tools/msi2lmp/src/Makefile new file mode 100644 index 0000000000..b7d3b6668d --- /dev/null +++ b/tools/msi2lmp/src/Makefile @@ -0,0 +1,45 @@ + +TARGET = msi2lmp.exe + +SRCS = msi2lmp.c \ + ReadCarFile.c \ + ReadMdfFile.c \ + MakeLists.c \ + ReadFrcFile.c \ + InitializeItems.c \ + SearchAndFill.c \ + GetParameters.c \ + CheckLists.c \ + WriteDataFile.c + +OBJS = $(SRCS:.c=.o) + +HEADERS = msi2lmp.h Forcefield.h + +CC = gcc +CFLAGS = -O -Wall -W -g +LDFLAGS = +FRCFILE = cvff.frc +FRCFILE2 = cff91.frc +README = README +MKFILE = Makefile + +$(TARGET) : $(OBJS) + $(CC) $(LDFLAGS) $(CFLAGS) -o $(TARGET) $(OBJS) -lm + +.c.o: + $(CC) $(CFLAGS) -c $< +clean: + rm -f $(OBJS) $(TARGET) + +# dependencies +CheckLists.o: CheckLists.c msi2lmp.h +GetParameters.o: GetParameters.c msi2lmp.h Forcefield.h +InitializeItems.o: InitializeItems.c msi2lmp.h Forcefield.h +MakeLists.o: MakeLists.c msi2lmp.h +msi2lmp.o: msi2lmp.c msi2lmp.h +ReadCarFile.o: ReadCarFile.c msi2lmp.h +ReadFrcFile.o: ReadFrcFile.c msi2lmp.h Forcefield.h +ReadMdfFile.o: ReadMdfFile.c msi2lmp.h +SearchAndFill.o: SearchAndFill.c msi2lmp.h Forcefield.h +WriteDataFile.o: WriteDataFile.c msi2lmp.h Forcefield.h diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c new file mode 100644 index 0000000000..73209bc994 --- /dev/null +++ b/tools/msi2lmp/src/ReadCarFile.c @@ -0,0 +1,331 @@ +/* +* This function opens the .car file and extracts coordinate information +* into the atoms Atom structure +*/ + +#include "msi2lmp.h" + +#include +#include +#include + + +/* ---------------------------------------------------------------------- + set global box params + assumes boxlo/hi and triclinic tilts are already set +------------------------------------------------------------------------- */ + +void set_box(double box[3][3], double *h, double *h_inv) +{ + h[0] = box[1][0] - box[0][0]; + h[1] = box[1][1] - box[0][1]; + h[2] = box[1][2] - box[0][2]; + + h_inv[0] = 1.0/h[0]; + h_inv[1] = 1.0/h[1]; + h_inv[2] = 1.0/h[2]; + + h[3] = box[2][2]; + h[4] = box[2][1]; + h[5] = box[2][0]; + h_inv[3] = -h[3] / (h[1]*h[2]); + h_inv[4] = (h[3]*h[5] - h[1]*h[4]) / (h[0]*h[1]*h[2]); + h_inv[5] = -h[5] / (h[0]*h[1]); +} + + +/* ---------------------------------------------------------------------- + convert triclinic 0-1 lamda coords to box coords for one atom + x = H lamda + x0; + lamda and x can point to same 3-vector +------------------------------------------------------------------------- */ + +void lamda2x(double *lamda, double *x, double *h, double *boxlo) +{ + x[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2] + boxlo[0]; + x[1] = h[1]*lamda[1] + h[3]*lamda[2] + boxlo[1]; + x[2] = h[2]*lamda[2] + boxlo[2]; +} + +/* ---------------------------------------------------------------------- + convert box coords to triclinic 0-1 lamda coords for one atom + lamda = H^-1 (x - x0) + x and lamda can point to same 3-vector +------------------------------------------------------------------------- */ + +void x2lamda(double *x, double *lamda, double *h_inv, double *boxlo) +{ + double delta[3]; + delta[0] = x[0] - boxlo[0]; + delta[1] = x[1] - boxlo[1]; + delta[2] = x[2] - boxlo[2]; + + lamda[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2]; + lamda[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2]; + lamda[2] = h_inv[2]*delta[2]; +} + + +void ReadCarFile(void) +{ + char line[MAX_LINE_LENGTH]; /* Stores lines as they are read in */ + int k,m,n; /* counters */ + int skip; /* lines to skip at beginning of file */ + double lowest, highest; /* temp coordinate finding variables */ + double total_q; + double sq_c; + double cos_alpha; /* Added by SLTM Sept 13, 2010 */ + double cos_gamma; + double sin_gamma; + double cos_beta; + double sin_beta; + double A, B, C; + double center[3]; + double hmat[6]; + double hinv[6]; + double lamda[3]; + + /* Open .car file for reading */ + + sprintf(line,"%s.car",rootname); + if (pflag > 0) printf(" Reading car file: %s\n",line); + if( (CarF = fopen(line,"r")) == NULL ) { + printf("Cannot open %s\n",line); + exit(33); + } + + /* Determine Number of molecules & atoms */ + + rewind(CarF); + no_molecules = -1; /* Set to -1 because counter will be incremented an + extra time at the end of the file */ + + fgets(line,MAX_LINE_LENGTH,CarF); /* Read header line */ + + /* Check for periodicity, if present, read cell constants */ + + if( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"PBC=ON",6) == 0) { + periodic = 1; + skip = 5; /* Data starts 5 lines from beginning of file */ + fgets(line,MAX_LINE_LENGTH,CarF); /* Comment line */ + fgets(line,MAX_LINE_LENGTH,CarF); /* Date stamp */ + fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s", + &pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]); + + /* Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM */ + if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) { + TriclinicFlag = 1; + } else TriclinicFlag = 0; + } else { + periodic = 0; + skip = 4; + if (pflag > 1) { + printf(" %s is not a periodic system\n", rootname); + printf(" Assigning cell parameters based on coordinates\n"); + } + fgets(line,MAX_LINE_LENGTH, CarF); /* Comment line */ + fgets(line,MAX_LINE_LENGTH, CarF); /* Date Stamp */ + } + + /* First pass through file -- Count molecules */ + + while(fgets(line,MAX_LINE_LENGTH,CarF) != NULL ) + if( strncmp(line,"end",3) == 0 ) + no_molecules++; + + /* Allocate space to keep track of the number of atoms within a molecule */ + + no_atoms = (int *) calloc(no_molecules,sizeof(int)); + if ( no_atoms == NULL ) { + printf("Could not allocate memory for no_atoms\n"); + exit(32); + } + + /* Second pass through file -- Count atoms */ + + rewind(CarF); + for(n=0; n < skip; n++) /* Skip beginning lines */ + fgets(line,MAX_LINE_LENGTH,CarF); + + for(n=0; n < no_molecules; n++) + while( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"end",3) ) + no_atoms[n]++; + + for( total_no_atoms=0, n=0; n < no_molecules; n++ ) + total_no_atoms += no_atoms[n]; + + molecule = (struct MoleculeList *) calloc(no_molecules, + sizeof(struct MoleculeList)); + if (molecule == NULL) { + printf("Unable to allocate memory for molecule structure\n"); + exit(32); + } + molecule[0].start = 0; + molecule[0].end = no_atoms[0]; + for (n=1; n < no_molecules; n++) { + molecule[n].start = molecule[n-1].end; + molecule[n].end = molecule[n].start + no_atoms[n]; + } + + /* Allocate space for atoms Atom structures */ + + atoms = (struct Atom *) calloc(total_no_atoms,sizeof(struct Atom)); + if( atoms == NULL ) { + printf("Could not allocate memory for AtomList\n"); + exit(32); + } + + /* Third pass through file -- Read+Parse Car File */ + center[0] = center[1] = center[2] = 0.0; + rewind(CarF); + for(n=0; n < skip; n++) + fgets(line,MAX_LINE_LENGTH,CarF); + + for(m=0; m < no_molecules; m++) { + for(k=molecule[m].start; k < + molecule[m].end; k++) { + + atoms[k].molecule = m; + atoms[k].no = k; + + fscanf(CarF,"%s %lf %lf %lf %*s %d %s %s %lf", + atoms[k].name, + &(atoms[k].x[0]), + &(atoms[k].x[1]), + &(atoms[k].x[2]), + &(atoms[k].molecule), + atoms[k].potential, + atoms[k].element, + &(atoms[k].q)); + + atoms[k].x[0] += shift[0]; + atoms[k].x[1] += shift[1]; + atoms[k].x[2] += shift[2]; + + if (centerflag) { + center[0] += atoms[k].x[0]; + center[1] += atoms[k].x[1]; + center[2] += atoms[k].x[2]; + } + } + fgets(line,MAX_LINE_LENGTH,CarF); + fgets(line,MAX_LINE_LENGTH,CarF); + + } /* End m (molecule) loop */ + + center[0] /= (double) total_no_atoms; + center[1] /= (double) total_no_atoms; + center[2] /= (double) total_no_atoms; + + for (total_q=0.0,k=0; k < total_no_atoms; k++) + total_q += atoms[k].q; + + if (pflag > 1) { + printf(" There are %d atoms in %d molecules in this file\n", + total_no_atoms,no_molecules); + printf(" The total charge in the system is %7.3f.\n",total_q); + } + + /* Search coordinates to find lowest and highest for x, y, and z */ + + if (periodic == 0) { + /* Added if/else statment STLM Oct 5 2010 */ + if (TriclinicFlag == 0) { + /* no need to re-center the box, if we use min/max values */ + center[0] = center[1] = center[2] = 0.0; + for ( k = 0; k < 3; k++) { + lowest = atoms[0].x[k]; + highest = atoms[0].x[k]; + + for ( m = 1; m < total_no_atoms; m++) { + if (atoms[m].x[k] < lowest) lowest = atoms[m].x[k]; + if (atoms[m].x[k] > highest) highest = atoms[m].x[k]; + } + box[0][k] = lowest - 0.5; + box[1][k] = highest + 0.5; + box[2][k] = 0.0; + } + } else { + printf("This tool only works for periodic systems with triclinic boxes"); + exit(32); + } + + } else { + + if (pflag > 2) + printf(" pbc[0] %f pbc[1] %f pbc[2] %f\n", pbc[0] ,pbc[1] ,pbc[2]); + if (TriclinicFlag == 0) { + for (k=0; k < 3; k++) { + box[0][k] = -0.5*pbc[k] + center[k] + shift[k]; + box[1][k] = 0.5*pbc[k] + center[k] + shift[k]; + box[2][k] = 0.0; + } + } else { + sq_c = pbc[2]*pbc[2]; + cos_alpha = cos(pbc[3]*PI_180); + cos_gamma = cos(pbc[5]*PI_180); + sin_gamma = sin(pbc[5]*PI_180); + cos_beta = cos(pbc[4]*PI_180); + sin_beta = sin(pbc[4]*PI_180); + if (pflag > 2) { + printf(" pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]); + printf(" cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma); + } + A = pbc[0]; + B = pbc[1]; + C = pbc[2]; + + + box[0][0] = -0.5*A + center[0] + shift[0]; + box[1][0] = 0.5*A + center[0] + shift[0]; + box[0][1] = -0.5*B*sin_gamma + center[1] + shift[1]; + box[1][1] = 0.5*B*sin_gamma + center[1] + shift[1]; + box[0][2] = -0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2]; + box[1][2] = 0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2]; + box[2][0] = B * cos_gamma; /* This is xy SLTM */ + box[2][1] = C * cos_beta; /* This is xz SLTM */ + box[2][2] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; /* This is yz SLTM */ + } + } + + /* compute image flags */ + + set_box(box,hmat,hinv); + + n = 0; + for (m = 0; m < total_no_atoms; m++) { + double tmp; + int w=0; + + x2lamda(atoms[m].x,lamda,hinv,box[0]); + for (k = 0; k < 3; ++k) { + tmp = floor(lamda[k]); + atoms[m].image[k] = tmp; + lamda[k] -= tmp; + if (tmp != 0.0) ++w; + } + lamda2x(lamda, atoms[m].x,hmat,box[0]); + if (w > 0) ++n; + } + + /* warn if atoms are outside the box */ + if (n > 0) { + if (periodic) { + if (pflag > 1) + printf(" %d of %d atoms with nonzero image flags\n\n",n,total_no_atoms); + } else { + if (iflag == 0 || (pflag > 1)) + printf(" %d of %d atoms outside the box\n\n",n,total_no_atoms); + + condexit(32); + } + } + + /* Close .car file */ + + if (fclose(CarF) !=0) { + printf("Error closing %s.car\n", rootname); + exit(31); + } +} +/* End ReadCarFile() */ diff --git a/tools/msi2lmp/src/ReadFrcFile.c b/tools/msi2lmp/src/ReadFrcFile.c new file mode 100644 index 0000000000..c85b947d00 --- /dev/null +++ b/tools/msi2lmp/src/ReadFrcFile.c @@ -0,0 +1,143 @@ +/* +* This routine reads the data from a .frc forcefield file and stores it in +* dynamically allocated memory. This allows for fast searches of the +* file. +* +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include +#include + +struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop, + ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13; + + +void ClearFrcData(void) +{ + ClearFrcItem(&ff_atomtypes); + ClearFrcItem(&equivalence); + ClearFrcItem(&ff_vdw); + ClearFrcItem(&ff_bond); + if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */ + ClearFrcItem(&ff_morse); + } + ClearFrcItem(&ff_ang); + ClearFrcItem(&ff_tor); + ClearFrcItem(&ff_oop); + + if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */ + ClearFrcItem(&ff_bonbon); + ClearFrcItem(&ff_bonang); + ClearFrcItem(&ff_angtor); + ClearFrcItem(&ff_angangtor); + ClearFrcItem(&ff_endbontor); + ClearFrcItem(&ff_midbontor); + ClearFrcItem(&ff_bonbon13); + ClearFrcItem(&ff_angang); + } +} + +void ReadFrcFile(void) +{ + const char *val; + + /* Open Forcefield File */ + if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) { + fprintf(stderr,"Cannot open %s\n", FrcFileName); + exit(72); + } + InitializeItems(); /* sets keywords, number of members and number of + parameters for each structure */ + /* allocate memory to and search and fill each structure */ + + val = SearchAndCheck("type"); + + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + if (strcmp(val,"A-B") == 0) { + ljtypeflag = 0; + } else { + fprintf(stderr," Inconsistent data in force field file.\n" + " Expected: 'A-B' type non-bonded data, found: %s\n",val); + exit(73); + } + } else if (forcefield & FF_TYPE_CLASS2) { + if (strcmp(val,"r-eps") == 0) { + ljtypeflag = 1; + } else { + fprintf(stderr,"Inconsistent parameter file.\n" + " Expected: 'r-eps' type non-bonded data, found: %s\n",val); + exit(74); + } + } + free((void *)val); + + SearchAndFill(&ff_atomtypes); + SearchAndFill(&equivalence); + SearchAndFill(&ff_vdw); + SearchAndFill(&ff_bond); + if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */ + SearchAndFill(&ff_morse); + } + SearchAndFill(&ff_ang); + SearchAndFill(&ff_tor); + SearchAndFill(&ff_oop); + + if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */ + SearchAndFill(&ff_bonbon); + SearchAndFill(&ff_bonang); + SearchAndFill(&ff_angtor); + SearchAndFill(&ff_angangtor); + SearchAndFill(&ff_endbontor); + SearchAndFill(&ff_midbontor); + SearchAndFill(&ff_bonbon13); + SearchAndFill(&ff_angang); + } + if (pflag > 1) { + + fprintf(stderr,"\n Item %s has %d entries\n", + ff_atomtypes.keyword,ff_atomtypes.entries); + fprintf(stderr," Item %s has %d entries\n", + equivalence.keyword,equivalence.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_vdw.keyword,ff_vdw.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_bond.keyword,ff_bond.entries); + if (forcefield & FF_TYPE_CLASS1) + fprintf(stderr," Item %s has %d entries\n", + ff_morse.keyword,ff_morse.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_ang.keyword,ff_ang.entries); + if (forcefield & FF_TYPE_CLASS2) { + fprintf(stderr," Item %s has %d entries\n", + ff_bonbon.keyword,ff_bonbon.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_bonang.keyword,ff_bonang.entries); + } + fprintf(stderr," Item %s has %d entries\n", + ff_tor.keyword,ff_tor.entries); + if (forcefield & FF_TYPE_CLASS2) { + fprintf(stderr," Item %s has %d entries\n", + ff_angtor.keyword,ff_angtor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_angangtor.keyword,ff_angangtor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_endbontor.keyword,ff_endbontor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_midbontor.keyword,ff_midbontor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_bonbon13.keyword,ff_bonbon13.entries); + } + fprintf(stderr," Item %s has %d entries\n", + ff_oop.keyword,ff_oop.entries); + if (forcefield & FF_TYPE_CLASS2) { + fprintf(stderr," Item %s has %d entries\n", + ff_angang.keyword,ff_angang.entries); + } + fprintf(stderr,"\n"); + } + fclose(FrcF); +} + diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c new file mode 100644 index 0000000000..9bc820f37e --- /dev/null +++ b/tools/msi2lmp/src/ReadMdfFile.c @@ -0,0 +1,422 @@ +/****************************** +* +* This function opens the .mdf file and extracts connectivity information +* into the atoms Atom structure. It also updates the charge from the .car +* file because the charge in the .mdf file has more significant figures. +* +*/ + +#include "msi2lmp.h" + +#include +#include +#include + + +/* Prototype for function to process a single atom + Returns int that flags end of data file */ + +static int get_molecule(char line[], int connect_col_no, + int q_col_no, int *counter); + +/* Prototype for function that takes connectivty record as stated in + .mdf file and fills in any default values */ +static void MakeConnectFullForm(int *counter); + +/* prototype for function to clean strange characters out of strings */ + +static void clean_string(char *); + +static int blank_line(char *line) +{ + while (*line != '\0') { + if (isalnum((int) *line)) return 0; + ++line; + } + return 1; +} + +void ReadMdfFile(void) +{ + char line[MAX_LINE_LENGTH]; /* Temporary storage for reading lines */ + char *col_no; /* Pointer to column number stored as char */ + char *col_name; /* Pointer to column name */ + int connect_col_no = 0; /* Column number where connection info begins */ + int q_col_no = 0; /* Column number containg charge information */ + int atom_counter=0; /* Keeps track of current atom number */ + + int i,j,k,kk,l,n,match,match2,status; + char *temp_string; + char *temp_residue; + char *temp_atom_name; + char *sptr; + unsigned char at_end = 0; + + /* Open .mdf file for reading */ + + + sprintf(line,"%s.mdf",rootname); + if (pflag > 0) printf(" Reading mdf file: %s\n",line); + if ((MdfF = fopen(line,"r")) == NULL ) { + printf("Cannot open %s\n",line); + exit(41); + } + + while (!at_end) { + + sptr = fgets(line,MAX_LINE_LENGTH,MdfF); + + if (sptr != NULL) { + + clean_string(line); + + if (strncmp(line,"#end",4) == 0) { + at_end = 1; + } else if (strncmp(line,"@column",7) == 0) { + + temp_string = strtok(line," "); + col_no = strtok(NULL," "); + col_name = strtok(NULL," "); + if (strncmp(col_name,"charge",6) == 0) { + if (strlen(col_name) < 8) { + q_col_no = atoi(col_no); + } + } else if (strncmp(col_name,"connect",7) == 0) { + connect_col_no = atoi(col_no); + } + } else if (strncmp(line,"@molecule",9) == 0) { + + if ((q_col_no == 0) | (connect_col_no == 0)) { + printf("Unable to process molecule without knowing charge\n"); + printf("and connections columns\n"); + exit(42); + } + sptr = fgets(line,MAX_LINE_LENGTH,MdfF); + status = get_molecule(line,connect_col_no,q_col_no,&atom_counter); + if (status == 0) { + printf("Trouble reading molecule - exiting\n"); + exit(43); + } + } + } else { + printf("End of File found or error reading line\n"); + at_end = 1; + } + } + + /* Next build list of residues for each molecule This will + facilitate assigning connections numbers as well as figuring + out bonds, angles, etc. This first loop just figures out the + number of residues in each molecule and allocates memory to + store information for each residue. The second loop fills + in starting and ending atom positions for each residue + */ + + temp_string = (char *)calloc(MAX_STRING,sizeof(char)); + + for (n=0; n < no_molecules; n++) { + molecule[n].no_residues = 1; + + strncpy(temp_string,atoms[molecule[n].start].residue_string,MAX_NAME); + for (i=molecule[n].start+1; i < molecule[n].end; i++) { + if (strncmp(temp_string,atoms[i].residue_string,MAX_NAME) != 0) { + molecule[n].no_residues++; + strncpy(temp_string,atoms[i].residue_string,MAX_NAME); + } + } + + molecule[n].residue = (struct ResidueList *) + calloc(molecule[n].no_residues, sizeof(struct ResidueList)); + + if (molecule[n].residue == NULL) { + printf("Unable to allocate memory for residue list - molecule %d\n",n); + exit(44); + } + } + for (n=0; n < no_molecules; n++) { + j = 0; + strncpy(molecule[n].residue[j].name, + atoms[molecule[n].start].residue_string,MAX_NAME); + + molecule[n].residue[j].start = molecule[n].start; + for (i=molecule[n].start+1; i < molecule[n].end; i++) { + if (strncmp(molecule[n].residue[j].name, + atoms[i].residue_string,MAX_NAME) != 0) { + + molecule[n].residue[j].end = i; + molecule[n].residue[++j].start = i; + strncpy(molecule[n].residue[j].name,atoms[i].residue_string,MAX_NAME); + } + } + molecule[n].residue[j].end = molecule[n].end; + /* + printf("Molecule %d has %d residues",n,molecule[n].no_residues); + for (i=0; i < molecule[n].no_residues; i++) { + printf(" %s",molecule[n].residue[i].name); + } + printf("\n"); + for (i=molecule[n].start; i < molecule[n].end; i++) { + printf(" atom %d residue %s\n",i,atoms[i].residue_string); + } + printf(" residue %s start %d end %d\n",molecule[n].residue[i].name, + molecule[n].residue[i].start,molecule[n].residue[i].end); + } + */ + } + + /* Assign atom names in connections[] to corresponding atom numbers */ + + for (n=0; n < no_molecules; n++) { + for (j=0; j < molecule[n].no_residues; j++) { + for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end; + i++) { + for (l=0; l < atoms[i].no_connect; l++) { + strncpy(temp_string,atoms[i].connections[l],MAX_STRING); + temp_residue = strtok(temp_string,":"); + temp_atom_name = strtok(NULL,"%"); + + if (strcmp(temp_residue,molecule[n].residue[j].name) == 0) { + + /* atom and connection are part of same residue + Search names on just that residue */ + + k = molecule[n].residue[j].start; + match = 0; + while (!match && (k < molecule[n].residue[j].end)) { + if (strcmp(atoms[k].name,temp_atom_name) == 0) { + atoms[i].conn_no[l] = k; + match = 1; + } else + k++; + } + if (match == 0) { + printf("Unable to resolve atom number of atom %d conn %d string %s:%s\n" + " Something is wrong in the MDF file\n", + i,l,temp_residue,temp_atom_name); + exit(45); + } + } else { + + /* atom and connection are on different residues + First find the residue that the connection is + on then loop over its atoms + */ + + k=0; + match = 0; + while (!match && (k < molecule[n].no_residues)) { + if (strcmp(temp_residue,molecule[n].residue[k].name) == 0) { + kk = molecule[n].residue[k].start; + match2 = 0; + while (!match2 && (kk < molecule[n].residue[k].end)) { + if (strcmp(atoms[kk].name,temp_atom_name) == 0) { + atoms[i].conn_no[l] = kk; + match2 = 1; + } else + kk++; + } + if (match2 == 0) { + printf("Unable to resolve atom number of atom %d conn %d string %s\n" + " Something is wrong in the MDF file\n", + i,l,atoms[i].connections[l]); + exit(46); + } + match = 1; + } else + k++; + } + if (match == 0) { + printf("Unable to find residue associated with conn %d %s on atom %d\n" + " Something is wrong in the MDF file\n", l,atoms[i].connections[l],i); + exit(47); + } + } /* end if */ + } /* l - loop over connections on atom i */ + } /* i - loop on atoms in residue j molecule n */ + } /* j - loop on residues in molecule n */ + } /* n - loop over molecules */ + + free(temp_string); + /* + for (n=0; n < no_molecules; n++) { + + printf("Molecule %d has %d residues\n",n,molecule[n].no_residues); + for (j=0; j < molecule[n].no_residues; j++) { + printf(" Residue %d named %s\n",j,molecule[n].residue[j].name); + for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end; + i++) { + printf(" Atom %d type %s connected to ",i,atoms[i].potential); + for (l=0; l < atoms[i].no_connect; l++) printf(" %d ", + atoms[i].conn_no[l]); + printf("\n"); + } + } + } + + */ + + /* Close .mdf file */ + + if (fclose(MdfF) !=0) { + printf("Error closing %s.car\n", rootname); + exit(1); + } + +} /* End ReadMdfFile function */ + +/*--------------------- get_molecule Function-----------------------*/ + +int get_molecule(char *line, int connect_col_no, int q_col_no, + int *counter) +{ + char *cur_field; /* For storing current string token */ + int i; /* Used in loop counters */ + int connect_no; /* Connection number within atom */ + int r_val = 1; /* Return value. 1 = successful + 0 = EOF encountered */ + /* Loop over atoms */ + + /* blank line signals end of molecule*/ + while(!blank_line(fgets(line,MAX_LINE_LENGTH,MdfF))) { + /* while(strlen(fgets(line,MAX_LINE_LENGTH,MdfF)) > 2) { */ + + clean_string(line); + + /* Get atom name */ + cur_field = strtok(line,":"); + sscanf(cur_field, "%s", atoms[*counter].residue_string); + cur_field = strtok(NULL," "); + /* Compare atom name with that in .car file */ + if (strcmp(atoms[*counter].name, cur_field)) { + printf("Names %s from .car file and %s from .mdf file do not match\n", + atoms[*counter].name, cur_field); + printf("counter = %d\n",*counter); + printf("Program Terminating\n"); + exit(4); + } + + /* Skip unwanted fields until charge column, then update charge */ + + for (i=1; i < q_col_no; i++) strtok(NULL," "); + cur_field = strtok(NULL, " "); + atoms[*counter].q = atof(cur_field); + + /* Continue skipping unwanted fields until connectivity records begin */ + + for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," "); + + /* Process connections */ + + connect_no = 0; /* reset connections counter */ + while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) { + sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]); + } + atoms[*counter].no_connect = connect_no; + MakeConnectFullForm(counter); + (*counter)++; + + } /* End atom processing loop */ + + return r_val; + +} /* End get_molecule function */ + + + + /*------------------------MakeConnectFullForm Function--------------------*/ + +void MakeConnectFullForm(int *counter) { + + /* This function processes the connection names after all connections + for an atom have been read in. + It replaces any short forms that use implied default values + with the full form connectivity record */ + + int i; /* Counter for character array */ + int j; /* loop counter */ + char tempname[2*MAX_STRING]; /* name of connection */ + char tempcell[10]; /* Values from connectivity record */ + char tempsym[5]; /* " " */ + char tempbo[6]; /* " " */ + char *charptr; + + for ( j = 0; j < atoms[*counter].no_connect; j++) { + /* If not full name, make name full */ + if (strchr(atoms[*counter].connections[j],':') == NULL) { + strcpy(tempname,atoms[*counter].residue_string); + strcat(tempname,":"); + strcat(tempname, + atoms[*counter].connections[j]); + /* truncate at capacity of target storage */ + tempname[MAX_STRING-1] = '\0'; + sscanf(tempname, "%s", + atoms[*counter].connections[j]); + } else sscanf(atoms[*counter].connections[j], "%s", tempname); + /* Set cell variables */ + + i=0; + charptr = (strchr(tempname,'%')); + if (charptr != NULL) { + while ( *charptr!='#' && *charptr!='/' && *charptr!='\000') + tempcell[i++] = *(charptr++); + tempcell[i] = '\000'; + } else strcpy(tempcell, "%000"); + + /* Set symmetry variables + -- If not 1, cannot handle at this time */ + + i = 0; + charptr = (strchr(tempname,'#')); + if (charptr != NULL) { + while (*charptr != '/' && *charptr !='\000') { + tempsym[i++] = *(charptr++); + if ((i==2) && (tempsym[1] != '1')) { + printf("Msi2LMP is not equipped to handle symmetry operations\n"); + exit(5); + } + } + tempsym[i] = '\000'; + } else strcpy(tempsym, "#1"); + + /* Set bond order and record in data structure */ + + i = 0; + charptr = strchr(tempname,'/'); + if (charptr != NULL) { + charptr++; + while (*charptr != '\000') + tempbo[i++] = *(charptr++); + tempbo[i] = '\000'; + } else strcpy(tempbo, "1.0"); + + atoms[*counter].bond_order[j] = atof(tempbo); + + /* Build connection name and store in atoms data structure */ + + strtok( tempname, "%#/"); + strcat( tempname, tempcell); + strcat( tempname, tempsym); + strcat( tempname, "/"); + strcat( tempname, tempbo); + if (strlen(tempname) >= MAX_STRING) { + printf("tempname overrun %s. truncating to ",tempname); + /* truncate at capacity of target storage */ + tempname[MAX_STRING-1] = '\0'; + puts(tempname); + } + sscanf(tempname, "%s", atoms[*counter].connections[j]); + }/*End for loop*/ +}/* End function MakeNameLong + */ + +void clean_string(char *string) { + int i,n; + short k; + + n = strlen(string); + for (i=0; i < n; i++) { + k = (short)string[i]; + if ((k<32) | (k>127)) string[i] = '\0'; + } +} + diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c new file mode 100644 index 0000000000..a779dbcf31 --- /dev/null +++ b/tools/msi2lmp/src/SearchAndFill.c @@ -0,0 +1,262 @@ +/**************************** +* +* This function first allocates memory to the forcefield item +* structures and then reads parameters from the forcefield file into the +* allocated memory +* +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include +#include +#include + +static int blank_line(char *line) +{ + while (*line != '\0') { + if (isalnum((int) *line)) return 0; + ++line; + } + return 1; +} + +static unsigned char string_match(const char *,const char *); + +void ClearFrcItem(struct FrcFieldItem *item) +{ + free(item->data); +} + +const char *SearchAndCheck(const char *keyword) +{ + char *status; + int got_it = 0; + char line[MAX_LINE_LENGTH] = "empty"; + + rewind(FrcF); + while (got_it == 0) { + status = fgets( line, MAX_LINE_LENGTH, FrcF ); + if (status == NULL) { + fprintf(stderr," Unable to find keyword '%s'\n",keyword); + fprintf(stderr," Check consistency of forcefield name and class \n"); + fprintf(stderr," Exiting....\n"); + exit(1); + } + if (line[0] == '@') { + if (string_match(strtok(line+1," '\t\n'("),keyword)) { + got_it = 1; + status = strtok(NULL," '\t\n("); + if (status != NULL) + return strdup(status); + } + } + } + return strdup("(unknown)"); +} + +void SearchAndFill(struct FrcFieldItem *item) +{ + int i,j; /* counters */ + int got_it = 0; + int ctr = 0; + long file_pos; + char line[MAX_LINE_LENGTH] = "empty"; + char *charptr,*status; + + /***********************ALLOCATE MEMORY FOR STRUCTURE ********************/ + + /* Read and discard lines until keyword is found */ + + rewind(FrcF); + while (got_it == 0) { + status = fgets( line, MAX_LINE_LENGTH, FrcF ); + if (status == NULL) { + fprintf(stderr," Unable to find keyword '%s'\n",item->keyword); + fprintf(stderr," Check consistency of forcefield name and class \n"); + fprintf(stderr," Exiting....\n"); + exit(1); + } + if (line[0] == '#') { + if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1; + } + /* if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */ + } + + file_pos = ftell(FrcF); + + /* Count the number of lines until next item is found */ + + while( strncmp(fgets(line,MAX_LINE_LENGTH,FrcF), "#", 1) != 0 ) + ctr++; + + /* Allocate the memory using calloc */ + + item->data = (struct FrcFieldData *)calloc(ctr, sizeof(struct FrcFieldData)); + + if (item->data == NULL) { + fprintf(stderr,"Could not allocate memory to %s\n", item->keyword); + exit(2); + } + + /********************FILL PARAMETERS AND EQUIVALENCES ********************/ + + /* Read lines until keyword is found */ + + fseek(FrcF,file_pos,SEEK_SET); + strcpy(line,"empty"); + + /* Read lines until data starts (when !--- is found) */ + + ctr = 0; + while ( strncmp(line,"!---", 4) != 0 ) { + fgets(line, MAX_LINE_LENGTH, FrcF); + } + + /* Get first line of data that isn't commented out */ + + fgets(line, MAX_LINE_LENGTH, FrcF); + while (strncmp(line,"!",1) == 0) { + fgets( line, MAX_LINE_LENGTH, FrcF); + } + + /* Read data into structure */ + + while( strncmp( line, "#", 1 ) != 0 ) { + + float version; + int reference,replace; + char atom_types[5][5]; + double parameters[8]; + + /* version number and reference number */ + + version = atof(strtok(line, " ")); + reference = atoi(strtok(NULL, " ")); + + /* equivalences */ + + for(i = 0; i < item->number_of_members; i++ ) { + charptr = strtok(NULL, " "); + if (strlen(charptr) > 4) { + fprintf(stderr,"Warning: type name overflow for '%s'. " + "Truncating to 4 characters.\n",charptr); + } + sscanf(charptr,"%4s",atom_types[i]); + } + + /* parameters -- Because of symmetrical terms, bonang, angtor, and + endbontor have to be treated carefully */ + + for( i = 0; i < item->number_of_parameters; i++ ) { + charptr = strtok(NULL, " "); + if(charptr == NULL) { + for ( j = i; j < item->number_of_parameters; j++ ) + parameters[j] = parameters[j-i]; + break; + } else { + parameters[i] = atof(charptr); + } + } + /* Search for matching sets of atom types. + If found and the version number is greater, substitute + the current set of parameters in place of the found set. + Otherwise, add the current set of parameters to the + list. + */ + replace = ctr; + for (j=0; j < ctr; j++) { + + int k=0; + int match = 1; + while (match && (k < item->number_of_members)) { + if (strncmp(item->data[j].ff_types[k],atom_types[k],5) == 0) + k++; + else + match = 0; + } + if (match == 1) { + replace = j; + break; + } + } + if (replace != ctr) { + if (version > item->data[replace].ver) { + + if (pflag > 1) { + fprintf(stderr," Using higher version of parameters for"); + fprintf(stderr," %s ",item->keyword); + for (i=0; i < item->number_of_members; i++) + fprintf(stderr,"%s ",atom_types[i]); + fprintf(stderr," version %3.2f\n",version); + } + + item->data[replace].ver = version; + item->data[replace].ref = reference; + for (i=0; i < item->number_of_members; i++) { + strncpy(item->data[replace].ff_types[i],atom_types[i],5); + } + for (i=0; i < item->number_of_parameters; i++) { + item->data[replace].ff_param[i] = parameters[i]; + } + } else { + if (pflag > 1) { + fprintf(stderr," Using higher version of parameters for"); + fprintf(stderr," %s ",item->keyword); + for (i=0; i < item->number_of_members; i++) + fprintf(stderr,"%s ",item->data[replace].ff_types[i]); + fprintf(stderr," version %3.2f\n",item->data[replace].ver); + } + } + } else { + item->data[ctr].ver = version; + item->data[ctr].ref = reference; + for (i=0; i < item->number_of_members; i++) { + strncpy(item->data[ctr].ff_types[i],atom_types[i],5); + } + for (i=0; i < item->number_of_parameters; i++) { + item->data[ctr].ff_param[i] = parameters[i]; + } + ctr++; + } + fgets( line, MAX_LINE_LENGTH, FrcF); + /*if blank line encountered, get next */ + while((blank_line(line)) || + (strncmp(line,"!",1) == 0)) { + status = fgets( line, MAX_LINE_LENGTH, FrcF); + if (status == NULL) break; + } + } + item->entries = ctr; + + /*Debugging + fprintf(stderr,"\n%s\n", item->keyword); + for(i=0;inumber_of_members;j++) + fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]); + fprintf(stderr," "); + for(j=0;jnumber_of_parameters;j++) + fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]); + fprintf(stderr,"\n"); + } + */ +} + +unsigned char string_match(const char *string1,const char *string2) +{ + int len1,len2; + + len1 = strlen(string1); + len2 = strlen(string2); + + if (len1 != len2) { + return 0; + } else { + if (strncmp(string1,string2,len1) == 0) { + return 1; + } else { + return 0; + } + } +} diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c new file mode 100644 index 0000000000..498978406f --- /dev/null +++ b/tools/msi2lmp/src/WriteDataFile.c @@ -0,0 +1,478 @@ +/* +* This function creates and writes the data file to be used with LAMMPS +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include + +void WriteDataFile(char *nameroot) +{ + int i,j,k,m; + char line[MAX_LINE_LENGTH]; + FILE *DatF; + + /* Open data file */ + + sprintf(line,"%s.data",rootname); + if (pflag > 0) { + printf(" Writing LAMMPS data file %s.data",rootname); + if (forcefield & FF_TYPE_CLASS1) puts(" for Class I force field"); + if (forcefield & FF_TYPE_CLASS2) puts(" for Class II force field"); + if (forcefield & FF_TYPE_OPLSAA) puts(" for OPLS-AA force field"); + } + + if ((DatF = fopen(line,"w")) == NULL ) { + printf("Cannot open %s\n",line); + exit(62); + } + + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) total_no_angle_angles = 0; + + if (hintflag) fprintf(DatF, "LAMMPS data file. msi2lmp " MSI2LMP_VERSION + " / CGCMM for %s\n\n", nameroot); + else fprintf(DatF, "LAMMPS data file. msi2lmp " MSI2LMP_VERSION + " for %s\n\n", nameroot); + fprintf(DatF, " %6d atoms\n", total_no_atoms); + fprintf(DatF, " %6d bonds\n", total_no_bonds); + fprintf(DatF, " %6d angles\n",total_no_angles); + fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals); + fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles); + fputs("\n",DatF); + + + fprintf(DatF, " %3d atom types\n", no_atom_types); + if (no_bond_types > 0) + fprintf(DatF, " %3d bond types\n", no_bond_types); + if (no_angle_types> 0) + fprintf(DatF, " %3d angle types\n", no_angle_types); + if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n", + no_dihedral_types); + if (forcefield & FF_TYPE_CLASS1) { + if (no_oop_types > 0) + fprintf (DatF, " %3d improper types\n", no_oop_types); + } + + if (forcefield & FF_TYPE_CLASS2) { + if ((no_oop_types + no_angleangle_types) > 0) + fprintf (DatF, " %3d improper types\n", + no_oop_types + no_angleangle_types); + } + + /* Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 */ + + if (TriclinicFlag == 0) { + fputs("\n",DatF); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]); + } else { + fputs("\n",DatF); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]); + fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n",box[2][0], box[2][1], box[2][2]); + } + + /* MASSES */ + + fprintf(DatF, "\nMasses\n\n"); + for(k=0; k < no_atom_types; k++) { + if (hintflag) fprintf(DatF, " %3d %10.6f # %s\n",k+1,atomtypes[k].mass,atomtypes[k].potential); + else fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass); + } + fputs("\n",DatF); + + + /* COEFFICIENTS */ + + fputs("Pair Coeffs",DatF); + if (hintflag) { + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) + fputs(" # lj/cut/coul/long\n\n",DatF); + else if (forcefield & FF_TYPE_CLASS2) + fputs(" # lj/class2/coul/long\n\n",DatF); + } else fputs("\n\n",DatF); + + for (i=0; i < no_atom_types; i++) { + fprintf(DatF, " %3i ", i+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%14.10f ",atomtypes[i].params[j]); + + if (hintflag) fprintf(DatF, "# %s\n",atomtypes[i].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + + if (no_bond_types > 0) { + m = 0; + if (forcefield & FF_TYPE_CLASS1) m = 2; + if (forcefield & FF_TYPE_OPLSAA) m = 2; + if (forcefield & FF_TYPE_CLASS2) m = 4; + + fputs("Bond Coeffs",DatF); + if (hintflag) { + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) + fputs(" # harmonic\n\n",DatF); + else if (forcefield & FF_TYPE_CLASS2) + fputs(" # class2\n\n",DatF); + } else fputs("\n\n",DatF); + + for (i=0; i < no_bond_types; i++) { + fprintf(DatF, " %3i", i+1); + for ( j = 0; j < m; j++) + fprintf(DatF, " %10.4f", bondtypes[i].params[j]); + + if (hintflag) fprintf(DatF," # %s-%s\n",atomtypes[bondtypes[i].types[0]].potential, + atomtypes[bondtypes[i].types[1]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } + + if (no_angle_types > 0) { + m = 0; + if (forcefield & FF_TYPE_CLASS1) m = 2; + if (forcefield & FF_TYPE_OPLSAA) m = 2; + if (forcefield & FF_TYPE_CLASS2) m = 4; + + fputs("Angle Coeffs",DatF); + if (hintflag) { + if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) + fputs(" # harmonic\n\n",DatF); + else if (forcefield & FF_TYPE_CLASS2) + fputs(" # class2\n\n",DatF); + } else fputs("\n\n",DatF); + + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, " %3i", i+1); + for ( j = 0; j < m; j++) + fprintf(DatF, " %10.4f", angletypes[i].params[j]); + + if (hintflag) fprintf(DatF," # %s-%s-%s\n", + atomtypes[angletypes[i].types[0]].potential, + atomtypes[angletypes[i].types[1]].potential, + atomtypes[angletypes[i].types[2]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } + + if (no_dihedral_types > 0) { + + fputs("Dihedral Coeffs",DatF); + if (forcefield & FF_TYPE_CLASS1) { + + if (hintflag) fputs(" # harmonic\n\n",DatF); + else fputs("\n\n",DatF); + + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i %10.4f %3i %3i", i+1, + dihedraltypes[i].params[0], + (int) dihedraltypes[i].params[1], + (int) dihedraltypes[i].params[2]); + if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n", + atomtypes[dihedraltypes[i].types[0]].potential, + atomtypes[dihedraltypes[i].types[1]].potential, + atomtypes[dihedraltypes[i].types[2]].potential, + atomtypes[dihedraltypes[i].types[3]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } else if (forcefield & FF_TYPE_OPLSAA) { + + if (hintflag) fputs(" # opls\n\n",DatF); + else fputs("\n\n",DatF); + + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, " %3i",i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]); + + if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n", + atomtypes[dihedraltypes[i].types[0]].potential, + atomtypes[dihedraltypes[i].types[1]].potential, + atomtypes[dihedraltypes[i].types[2]].potential, + atomtypes[dihedraltypes[i].types[3]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } else if (forcefield & FF_TYPE_CLASS2) { + + if (hintflag) fputs(" # class2\n\n",DatF); + else fputs("\n\n",DatF); + + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, " %3i",i+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]); + + if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n", + atomtypes[dihedraltypes[i].types[0]].potential, + atomtypes[dihedraltypes[i].types[1]].potential, + atomtypes[dihedraltypes[i].types[2]].potential, + atomtypes[dihedraltypes[i].types[3]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } + } + + if (forcefield & FF_TYPE_CLASS1) { + if (no_oop_types > 0) { + /* cvff improper coeffs are: type K0 d n */ + if (hintflag) fputs("Improper Coeffs # cvff\n\n",DatF); + else fputs("Improper Coeffs\n\n",DatF); + + for (i=0; i < no_oop_types; i++) { + fprintf(DatF,"%5i %10.4f %3i %3i ",i+1, + ooptypes[i].params[0], (int) ooptypes[i].params[1], + (int) ooptypes[i].params[2]); + + if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n", + atomtypes[ooptypes[i].types[0]].potential, + atomtypes[ooptypes[i].types[1]].potential, + atomtypes[ooptypes[i].types[2]].potential, + atomtypes[ooptypes[i].types[3]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } + } else if (forcefield & FF_TYPE_OPLSAA) { + if (no_oop_types > 0) { + /* opls improper coeffs are like cvff: type K0 d(=-1) n(=2) */ + if (hintflag) fputs("Improper Coeffs # cvff\n\n",DatF); + else fputs("Improper Coeffs\n\n",DatF); + + for (i=0; i < no_oop_types; i++) { + fprintf(DatF,"%5i %10.4f %3i %3i ",i+1, + ooptypes[i].params[0], (int) ooptypes[i].params[1], + (int) ooptypes[i].params[2]); + + if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n", + atomtypes[ooptypes[i].types[0]].potential, + atomtypes[ooptypes[i].types[1]].potential, + atomtypes[ooptypes[i].types[2]].potential, + atomtypes[ooptypes[i].types[3]].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + } + } else if (forcefield & FF_TYPE_CLASS2) { + if ((no_oop_types + no_angleangle_types) > 0) { + if (hintflag) fputs("Improper Coeffs # class2\n\n",DatF); + else fputs("Improper Coeffs\n\n",DatF); + + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + + if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n", + atomtypes[ooptypes[i].types[0]].potential, + atomtypes[ooptypes[i].types[1]].potential, + atomtypes[ooptypes[i].types[2]].potential, + atomtypes[ooptypes[i].types[3]].potential); + else fputs("\n",DatF); + } + for (i=0; i < no_angleangle_types; i++) { + fprintf(DatF, "%3i ", i+no_oop_types+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%10.4f ", 0.0); + fputs("\n",DatF); + } + fputs("\n",DatF); + } + } + + if (forcefield & FF_TYPE_CLASS2) { + + if (no_angle_types > 0) { + fprintf(DatF,"BondBond Coeffs\n\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + + fprintf(DatF,"BondAngle Coeffs\n\n"); + + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + } + + if ((no_oop_types+no_angleangle_types) > 0) { + fprintf(DatF,"AngleAngle Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]); + fputs("\n",DatF); + } + for (i=0; i < no_angleangle_types; i++) { + fprintf(DatF, "%3i ", i+no_oop_types+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + } + + if (no_dihedral_types > 0) { + fprintf(DatF,"AngleAngleTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF,"%10.4f ", + dihedraltypes[i].angleangledihedral_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + + fprintf(DatF,"EndBondTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%i ", i+1); + for ( j = 0; j < 8; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].endbonddihedral_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + + fprintf(DatF,"MiddleBondTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF,"%10.4f ", + dihedraltypes[i].midbonddihedral_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + + + fprintf(DatF,"BondBond13 Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].bond13_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + + fprintf(DatF,"AngleTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 8; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].angledihedral_cross_term[j]); + fputs("\n",DatF); + } + fputs("\n",DatF); + } + } + + /*--------------------------------------------------------------------*/ + + /* ATOMS */ + + if (hintflag) fputs("Atoms # full\n\n",DatF); + else fputs("Atoms\n\n",DatF); + + for(k=0; k < total_no_atoms; k++) { + int typ = atoms[k].type; + fprintf(DatF," %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i", + k+1, + atoms[k].molecule, + typ+1, + atoms[k].q, + atoms[k].x[0], + atoms[k].x[1], + atoms[k].x[2], + atoms[k].image[0], + atoms[k].image[1], + atoms[k].image[2]); + if (hintflag) fprintf(DatF," # %s\n",atomtypes[typ].potential); + else fputs("\n",DatF); + } + fputs("\n",DatF); + + /***** BONDS *****/ + + if (total_no_bonds > 0) { + fprintf(DatF, "Bonds\n\n"); + for(k=0; k < total_no_bonds; k++) + fprintf(DatF, "%6i %3i %6i %6i\n",k+1, + bonds[k].type+1, + bonds[k].members[0]+1, + bonds[k].members[1]+1); + fputs("\n",DatF); + } + + /***** ANGLES *****/ + + if (total_no_angles > 0) { + fprintf(DatF, "Angles\n\n"); + for(k=0; k < total_no_angles; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1, + angles[k].type+1, + angles[k].members[0]+1, + angles[k].members[1]+1, + angles[k].members[2]+1); + fputs("\n",DatF); + } + + + /***** TORSIONS *****/ + + if (total_no_dihedrals > 0) { + fprintf(DatF,"Dihedrals\n\n"); + for(k=0; k < total_no_dihedrals; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1, + dihedrals[k].type+1, + dihedrals[k].members[0]+1, + dihedrals[k].members[1]+1, + dihedrals[k].members[2]+1, + dihedrals[k].members[3]+1); + fputs("\n",DatF); + } + + /***** OUT-OF-PLANES *****/ + + if (total_no_oops+total_no_angle_angles > 0) { + fprintf(DatF,"Impropers\n\n"); + for (k=0; k < total_no_oops; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1, + oops[k].type+1, + oops[k].members[0]+1, + oops[k].members[1]+1, + oops[k].members[2]+1, + oops[k].members[3]+1); + if (forcefield & FF_TYPE_CLASS2) { + for (k=0; k < total_no_angle_angles; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1, + angleangles[k].type+no_oop_types+1, + angleangles[k].members[0]+1, + angleangles[k].members[1]+1, + angleangles[k].members[2]+1, + angleangles[k].members[3]+1); + } + fputs("\n",DatF); + } + + /* Close data file */ + + if (fclose(DatF) !=0) { + printf("Error closing %s.lammps05\n", rootname); + exit(61); + } +} + diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c new file mode 100644 index 0000000000..4dc7464e1b --- /dev/null +++ b/tools/msi2lmp/src/msi2lmp.c @@ -0,0 +1,439 @@ +/* +* +* msi2lmp.exe +* +* v3.9.7 AK- Add check to enforce that Class1/OPLS-AA use A-B parameter +* conventions in force field file and Class2 us r-eps conventions +* +* v3.9.6 AK- Refactoring of MDF file parser with more consistent +* handling of compile time constants MAX_NAME and MAX_STRING +* +* v3.9.5 AK- Add TopoTools style force field parameter type hints +* +* v3.9.4 AK- Make force field style hints optional with a flag +* +* v3.9.3 AK- Bugfix for triclinic cells. +* +* v3.9.2 AK- Support for writing out force field style hints +* +* v3.9.1 AK- Bugfix for Class2. Free allocated memory. Print version number. +* +* v3.9 AK - Rudimentary support for OPLS-AA +* +* v3.8 AK - Some refactoring and cleanup of global variables +* - Bugfixes for argument parsing and improper definitions +* - improved handling of box dimensions and image flags +* - port to compiling on windows using MinGW +* - more consistent print level handling +* - more consistent handling of missing parameters +* - Added a regression test script with examples. +* +* V3.7 STM - Added support for triclinic cells +* +* v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to +* lammps 2005 (C++ version) +* +* v3.4 JEC - a number of minor changes due to way newline and EOF are generated +* on Materials Studio generated .car and .mdf files as well as odd +* behavior out of newer Linux IO libraries. ReadMdfFile was restructured +* in the process. +* +* v3.1 JEC - changed IO interface to standard in/out, forcefield file +* location can be indicated by environmental variable; added +* printing options, consistency checks and forcefield +* parameter versions sensitivity (highest one used) +* +* v3.0 JEC - program substantially rewritten to reduce execution time +* and be 98 % dynamic in memory use (still fixed limits on +* number of parameter types for different internal coordinate +* sets) +* +* v2.0 MDP - got internal coordinate information from mdf file and +* forcefield parameters from frc file thus eliminating +* need for Discover +* +* V1.0 SL - original version. Used .car file and internal coordinate +* information from Discover to produce LAMMPS data file. +* +* This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT +* program to produce a LAMMPS data file. +* +* The program is started by supplying information at the command prompt +* according to the usage described below. +* +* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter} {-oldstyle} +* +* -- msi2lmp3 is the name of the executable +* -- ROOTNAME is the base name of the .car and .mdf files +* -- all opther flags are optional and can be abbreviated (e.g. -p instead of -print) +* +* -- -print +* # is the print level: 0 - silent except for errors +* 1 - minimal (default) +* 2 - more verbose +* 3 - even more verbose +* -- -class +* # is the class of forcefield to use (I or 1 = Class I e.g., CVFF, clayff) +* (II or 2 = Class II e.g., CFFx, COMPASS) +* (O or 0 = OPLS-AA) +* default is -class I +* +* -- -ignore - tells msi2lmp to ignore warnings and errors and keep going +* +* -- -nocenter - tells msi2lmp to not center the box around the (geometrical) +* center of the atoms, but around the origin +* +* -- -oldstyle - tells msi2lmp to write out a data file without style hints +* (to be compatible with older LAMMPS versions) +* +* -- -shift - tells msi2lmp to shift the entire system (box and coordinates) +* by a vector (default: 0.0 0.0 0.0) +* +* -- -frc - specifies name of the forcefield file (e.g., cff91) +* +* If the name includes a hard wired directory (i.e., if the name +* starts with . or /), then the name is used alone. Otherwise, +* the program looks for the forcefield file in $MSI2LMP_LIBRARY. +* If $MSI2LMP_LIBRARY is not set, then the current directory is +* used. +* +* If the file name does not include a dot after the first +* character, then .frc is appended to the name. +* +* For example, -frc cvff (assumes cvff.frc is in $MSI2LMP_LIBRARY +* or .) +* +* -frc cff/cff91 (assumes cff91.frc is in +* $MSI2LMP_LIBRARY/cff or ./cff) +* +* -frc /usr/local/forcefields/cff95 (absolute +* location) +* +* By default, the program uses $MSI2LMP_LIBRARY/cvff.frc +* +* -- output is written to a file called ROOTNAME.data +* +* +**************************************************************** +* +* msi2lmp +* +* This is the third version of a program that generates a LAMMPS +* data file based on the information in a MSI car file (atom +* coordinates) and mdf file (molecular topology). A key part of +* the program looks up forcefield parameters from an MSI frc file. +* +* The first version was written by Steve Lustig at Dupont, but +* required using Discover to derive internal coordinates and +* forcefield parameters +* +* The second version was written by Michael Peachey while an +* in intern in the Cray Chemistry Applications Group managed +* by John Carpenter. This version derived internal coordinates +* from the mdf file and looked up parameters in the frc file +* thus eliminating the need for Discover. +* +* The third version was written by John Carpenter to optimize +* the performance of the program for large molecular systems +* (the original code for deriving atom numbers was quadratic in time) +* and to make the program fully dynamic. The second version used +* fixed dimension arrays for the internal coordinates. +* +* John Carpenter can be contacted by sending email to +* jec374@earthlink.net +* +* November 2000 +*/ + +#include "msi2lmp.h" + +#include +#include +#include + +/* global variables */ + +char *rootname; +double pbc[6]; +double box[3][3]; +double shift[3]; +int periodic = 1; +int TriclinicFlag = 0; +int forcefield = 0; +int centerflag = 1; +int hintflag = 1; +int ljtypeflag = 0; + +int pflag; +int iflag; +int *no_atoms; +int no_molecules; +int replicate[3]; +int total_no_atoms = 0; +int total_no_bonds = 0; +int total_no_angles = 0; +int total_no_dihedrals = 0; +int total_no_angle_angles = 0; +int total_no_oops = 0; +int no_atom_types = 0; +int no_bond_types = 0; +int no_angle_types = 0; +int no_dihedral_types = 0; +int no_oop_types = 0; +int no_angleangle_types = 0; +char *FrcFileName = NULL; +FILE *CarF = NULL; +FILE *FrcF = NULL; +FILE *PrmF = NULL; +FILE *MdfF = NULL; +FILE *RptF = NULL; + +struct Atom *atoms = NULL; +struct MoleculeList *molecule = NULL; +struct BondList *bonds = NULL; +struct AngleList *angles = NULL; +struct DihedralList *dihedrals = NULL; +struct OOPList *oops = NULL; +struct AngleAngleList *angleangles = NULL; +struct AtomTypeList *atomtypes = NULL; +struct BondTypeList *bondtypes = NULL; +struct AngleTypeList *angletypes = NULL; +struct DihedralTypeList *dihedraltypes = NULL; +struct OOPTypeList *ooptypes = NULL; +struct AngleAngleTypeList *angleangletypes = NULL; + +void condexit(int val) +{ + if (iflag == 0) exit(val); +} + +static int check_arg(char **arg, const char *flag, int num, int argc) +{ + if (num >= argc) { + printf("Missing argument to \"%s\" flag\n",flag); + return 1; + } + if (arg[num][0] == '-') { + printf("Incorrect argument to \"%s\" flag: %s\n",flag,arg[num]); + return 1; + } + return 0; +} + +int main (int argc, char *argv[]) +{ + int n,i,found_sep; + const char *frc_dir_name = NULL; + const char *frc_file_name = NULL; + + pflag = 1; + iflag = 0; + forcefield = FF_TYPE_CLASS1 | FF_TYPE_COMMON; + shift[0] = shift[1] = shift[2] = 0.0; + + frc_dir_name = getenv("MSI2LMP_LIBRARY"); + + if (argc < 2) { + printf("usage: %s [-class ] [-frc ] [-print #] [-ignore] [-nocenter] [-oldstyle]\n",argv[0]); + return 1; + } else { /* rootname was supplied as first argument, copy to rootname */ + int len = strlen(argv[1]) + 1; + rootname = (char *)malloc(len); + strcpy(rootname,argv[1]); + } + + n = 2; + while (n < argc) { + if (strncmp(argv[n],"-c",2) == 0) { + n++; + if (check_arg(argv,"-class",n,argc)) + return 2; + if ((strcmp(argv[n],"I") == 0) || (strcmp(argv[n],"1") == 0)) { + forcefield = FF_TYPE_CLASS1 | FF_TYPE_COMMON; + } else if ((strcmp(argv[n],"II") == 0) || (strcmp(argv[n],"2") == 0)) { + forcefield = FF_TYPE_CLASS2 | FF_TYPE_COMMON; + } else if ((strcmp(argv[n],"O") == 0) || (strcmp(argv[n],"0") == 0)) { + forcefield = FF_TYPE_OPLSAA | FF_TYPE_COMMON; + } else { + printf("Unrecognized Forcefield class: %s\n",argv[n]); + return 3; + } + } else if (strncmp(argv[n],"-f",2) == 0) { + n++; + if (check_arg(argv,"-frc",n,argc)) + return 4; + frc_file_name = argv[n]; + } else if (strncmp(argv[n],"-s",2) == 0) { + if (n+3 > argc) { + printf("Missing argument(s) to \"-shift\" flag\n"); + return 1; + } + shift[0] = atof(argv[++n]); + shift[1] = atof(argv[++n]); + shift[2] = atof(argv[++n]); + } else if (strncmp(argv[n],"-i",2) == 0 ) { + iflag = 1; + } else if (strncmp(argv[n],"-n",4) == 0 ) { + centerflag = 0; + } else if (strncmp(argv[n],"-o",2) == 0 ) { + hintflag = 0; + } else if (strncmp(argv[n],"-p",2) == 0) { + n++; + if (check_arg(argv,"-print",n,argc)) + return 5; + pflag = atoi(argv[n]); + } else { + printf("Unrecognized option: %s\n",argv[n]); + return 6; + } + n++; + } + + /* set defaults, if nothing else was given */ + if (frc_dir_name == NULL) +#if (_WIN32) + frc_dir_name = "..\\frc_files"; +#else + frc_dir_name = "../frc_files"; +#endif + if (frc_file_name == NULL) + frc_file_name = "cvff.frc"; + + found_sep=0; +#ifdef _WIN32 + if (isalpha(frc_file_name[0]) && (frc_file_name[1] == ':')) + found_sep=1; /* windows drive letter => full path. */ +#endif + + n = strlen(frc_file_name); + for (i=0; i < n; ++i) { +#ifdef _WIN32 + if ((frc_file_name[i] == '/') || (frc_file_name[i] == '\\')) + found_sep=1+i; +#else + if (frc_file_name[i] == '/') + found_sep=1+i; +#endif + } + + /* full pathname given */ + if (found_sep) { + i = 0; + /* need to append extension? */ + if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0)) + i=1; + + FrcFileName = (char *)malloc(n+1+i*4); + strcpy(FrcFileName,frc_file_name); + if (i) strcat(FrcFileName,".frc"); + } else { + i = 0; + /* need to append extension? */ + if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0)) + i=1; + + FrcFileName = (char *)malloc(n+2+i*4+strlen(frc_dir_name)); + strcpy(FrcFileName,frc_dir_name); +#ifdef _WIN32 + strcat(FrcFileName,"\\"); +#else + strcat(FrcFileName,"/"); +#endif + strcat(FrcFileName,frc_file_name); + if (i) strcat(FrcFileName,".frc"); + } + + + if (pflag > 0) { + puts("\nRunning msi2lmp " MSI2LMP_VERSION "\n"); + if (forcefield & FF_TYPE_CLASS1) puts(" Forcefield: Class I"); + if (forcefield & FF_TYPE_CLASS2) puts(" Forcefield: Class II"); + if (forcefield & FF_TYPE_OPLSAA) puts(" Forcefield: OPLS-AA"); + printf(" Forcefield file name: %s\n",FrcFileName); + if (centerflag) puts(" Output is recentered around geometrical center"); + if (hintflag) puts(" Output contains style flag hints"); + else puts(" Style flag hints disabled"); + printf(" System translated by: %g %g %g\n",shift[0],shift[1],shift[2]); + } + + n = 0; + if (forcefield & FF_TYPE_CLASS1) { + if (strstr(FrcFileName,"cvff") != NULL) ++n; + if (strstr(FrcFileName,"clayff") != NULL) ++n; + } else if (forcefield & FF_TYPE_OPLSAA) { + if (strstr(FrcFileName,"oplsaa") != NULL) ++n; + } else if (forcefield & FF_TYPE_CLASS2) { + if (strstr(FrcFileName,"pcff") != NULL) ++n; + if (strstr(FrcFileName,"cff91") != NULL) ++n; + if (strstr(FrcFileName,"compass") != NULL) ++n; + } + + if (n == 0) { + if (iflag > 0) fputs(" WARNING",stderr); + else fputs(" Error ",stderr); + + fputs("- forcefield name and class appear to be inconsistent\n\n",stderr); + if (iflag == 0) return 7; + } + + /* Read in .car file */ + ReadCarFile(); + + /*Read in .mdf file */ + + ReadMdfFile(); + + /* Define bonds, angles, etc...*/ + + if (pflag > 0) + printf("\n Building internal coordinate lists \n"); + MakeLists(); + + /* Read .frc file into memory */ + + if (pflag > 0) + printf("\n Reading forcefield file \n"); + ReadFrcFile(); + + /* Get forcefield parameters */ + + if (pflag > 0) + printf("\n Get force field parameters for this system\n"); + GetParameters(); + + /* Do internal check of internal coordinate lists */ + if (pflag > 0) + printf("\n Check parameters for internal consistency\n"); + CheckLists(); + + /* Write out the final data */ + WriteDataFile(rootname); + + /* free up memory to detect possible memory corruption */ + free(rootname); + free(FrcFileName); + ClearFrcData(); + + for (n=0; n < no_molecules; n++) { + free(molecule[n].residue); + } + + free(no_atoms); + free(molecule); + free(atoms); + free(atomtypes); + if (bonds) free(bonds); + if (bondtypes) free(bondtypes); + if (angles) free(angles); + if (angletypes) free(angletypes); + if (dihedrals) free(dihedrals); + if (dihedraltypes) free(dihedraltypes); + if (oops) free(oops); + if (ooptypes) free(ooptypes); + if (angleangles) free(angleangles); + if (angleangletypes) free(angleangletypes); + + if (pflag > 0) + printf("\nNormal program termination\n"); + return 0; +} diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h new file mode 100644 index 0000000000..9ef221a348 --- /dev/null +++ b/tools/msi2lmp/src/msi2lmp.h @@ -0,0 +1,226 @@ +/******************************** +* +* Header file for msi2lmp conversion program. +* +* This is the header file for the third version of a program +* that generates a LAMMPS data file based on the information +* in an MSI car file (atom coordinates) and mdf file (molecular +* topology). A key part of the program looks up forcefield parameters +* from an MSI frc file. +* +* The first version was written by Steve Lustig at Dupont, but +* required using Discover to derive internal coordinates and +* forcefield parameters +* +* The second version was written by Michael Peachey while an +* intern in the Cray Chemistry Applications Group managed +* by John Carpenter. This version derived internal coordinates +* from the mdf file and looked up parameters in the frc file +* thus eliminating the need for Discover. +* +* The third version was written by John Carpenter to optimize +* the performance of the program for large molecular systems +* (the original code for derving atom numbers was quadratic in time) +* and to make the program fully dynamic. The second version used +* fixed dimension arrays for the internal coordinates. +* +* The thrid version was revised in Fall 2011 by +* Stephanie Teich-McGoldrick to add support non-orthogonal cells. +* +* The next revision was started in Summer/Fall 2013 by +* Axel Kohlmeyer to improve portability to Windows compilers, +* clean up command line parsing and improve compatibility with +* the then current LAMMPS versions. This revision removes +* compatibility with the obsolete LAMMPS version written in Fortran 90. +*/ + +# include + +#define MSI2LMP_VERSION "v3.9.7 / 24 Oct 2015" + +#define PI_180 0.01745329251994329576 + +#define MAX_LINE_LENGTH 256 +#define MAX_CONNECTIONS 8 +#define MAX_STRING 64 +#define MAX_NAME 16 + +#define MAX_ATOM_TYPES 100 +#define MAX_BOND_TYPES 200 +#define MAX_ANGLE_TYPES 300 +#define MAX_DIHEDRAL_TYPES 400 +#define MAX_OOP_TYPES 400 +#define MAX_ANGLEANGLE_TYPES 400 +#define MAX_TYPES 12000 + +#define FF_TYPE_COMMON 1<<0 +#define FF_TYPE_CLASS1 1<<1 +#define FF_TYPE_CLASS2 1<<2 +#define FF_TYPE_OPLSAA 1<<3 + +struct ResidueList { + int start; + int end; + char name[MAX_NAME]; +}; + +struct MoleculeList { + int start; + int end; + int no_residues; + struct ResidueList *residue; +}; + +/* Internal coodinate Lists */ + +struct BondList { + int type; + int members[2]; +}; + +struct AngleList { + int type; + int members[3]; +}; + +struct DihedralList { + int type; + int members[4]; +}; + +struct OOPList { + int type; + int members[4]; +}; + +struct AngleAngleList { + int type; + int members[4]; +}; + +/* Internal coodinate Types Lists */ + + +struct AtomTypeList +{ + char potential[5]; + double mass; + double params[2]; + int no_connect; +}; + +struct BondTypeList { + int types[2]; + double params[4]; +}; + +struct AngleTypeList { + int types[3]; + double params[4]; + double bondangle_cross_term[4]; + double bondbond_cross_term[3]; +}; + +struct DihedralTypeList { + int types[4]; + double params[6]; + double endbonddihedral_cross_term[8]; + double midbonddihedral_cross_term[4]; + double angledihedral_cross_term[8]; + double angleangledihedral_cross_term[3]; + double bond13_cross_term[3]; +}; + +struct OOPTypeList { + int types[4]; + double params[3]; + double angleangle_params[6]; +}; + +struct AngleAngleTypeList { + int types[4]; + double params[6]; +}; + +/* ---------------------------------------------- */ + +struct Atom { + int molecule; /* molecule id */ + int no; /* atom id */ + char name[MAX_NAME]; /* atom name */ + double x[3]; /* position vector */ + int image[3]; /* image flag */ + char potential[6]; /* atom potential type */ + char element[4]; /* atom element */ + double q; /* charge */ + char residue_string[MAX_NAME]; /* residue string */ + int no_connect; /* number of connections to atom */ + char connections[MAX_CONNECTIONS][MAX_STRING]; /* long form, connection name*/ + double bond_order[MAX_CONNECTIONS]; + int conn_no[MAX_CONNECTIONS]; /* Atom number to which atom is connected */ + int type; +}; + +extern char *rootname; +extern char *FrcFileName; +extern double pbc[6]; /* A, B, C, alpha, beta, gamma */ +extern double box[3][3]; /* hi/lo for x/y/z and xy, xz, yz for triclinic */ +extern double shift[3]; /* shift vector for all coordinates and box positions */ +extern int periodic; /* 0= nonperiodic 1= 3-D periodic */ +extern int TriclinicFlag; /* 0= Orthogonal 1= Triclinic */ +extern int forcefield; /* BitMask: the value FF_TYPE_COMMON is set for common components of the options below, + * FF_TYPE_CLASS1 = ClassI, FF_TYPE_CLASS2 = ClassII, FF_TYPE_OPLSAA = OPLS-AA*/ +extern int ljtypeflag; /* how LJ paramters are stored: 0 = A-B, 1 = r-eps */ +extern int centerflag; /* 1= center box 0= keep box */ +extern int hintflag; /* 1= print style hint comments 0= no hints */ +extern int pflag; /* print level: 0, 1, 2, 3 */ +extern int iflag; /* 0 stop at errors 1 = ignore errors */ +extern int *no_atoms; +extern int no_molecules; +extern int replicate[3]; +extern int total_no_atoms; +extern int total_no_bonds; +extern int total_no_angles; +extern int total_no_dihedrals; +extern int total_no_angle_angles; +extern int total_no_oops; +extern int no_atom_types; +extern int no_bond_types; +extern int no_angle_types; +extern int no_dihedral_types; +extern int no_oop_types; +extern int no_angleangle_types; +extern FILE *CarF; +extern FILE *FrcF; +extern FILE *PrmF; +extern FILE *MdfF; +extern FILE *RptF; +extern struct Atom *atoms; +extern struct MoleculeList *molecule; +extern struct BondList *bonds; +extern struct AngleList *angles; +extern struct DihedralList *dihedrals; +extern struct OOPList *oops; +extern struct AngleAngleList *angleangles; +extern struct AtomTypeList *atomtypes; +extern struct BondTypeList *bondtypes; +extern struct AngleTypeList *angletypes; +extern struct DihedralTypeList *dihedraltypes; +extern struct OOPTypeList *ooptypes; +extern struct AngleAngleTypeList *angleangletypes; + +extern void FrcMenu(); +extern void ReadCarFile(); +extern void ReadMdfFile(); +extern void ReadFrcFile(); +extern void ClearFrcData(); +extern void MakeLists(); +extern void GetParameters(); +extern void CheckLists(); +extern void WriteDataFile(char *); + +extern void set_box(double box[3][3], double *h, double *h_inv); +extern void lamda2x(double *lamda, double *x, double *h, double *boxlo); +extern void x2lamda(double *x, double *lamda, double *h_inv, double *boxlo); + +extern void condexit(int); diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.car b/tools/msi2lmp/test/PyAC_bulk-clayff.car new file mode 100644 index 0000000000..37c3caf31e --- /dev/null +++ b/tools/msi2lmp/test/PyAC_bulk-clayff.car @@ -0,0 +1,1287 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Mon Jul 15 01:18:02 2013 +PBC 20.6400 35.8640 18.6940 91.1800 100.4600 89.6400 (P1) +Al1 2.586827862 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si1 3.405022262 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si2 3.441353082 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O1 3.155524937 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O2 3.594863921 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O3 0.995124606 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O4 -0.330143482 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O5 3.142554965 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O6 2.273933480 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H1 2.086674864 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al2 5.194995167 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si3 0.796854958 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si4 0.889520539 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O7 0.603692394 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O8 1.043031378 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O9 3.603291911 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O10 2.278023822 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O11 0.590722422 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O12 -0.277899062 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H2 4.694842168 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al3 2.629506747 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si5 1.811312347 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si6 1.774981527 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O13 2.060809673 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O14 1.621470689 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O15 4.221210003 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O16 5.546478091 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O17 2.073779644 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O18 2.942401129 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H3 3.129659745 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al4 0.021339443 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si7 4.419479652 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si8 4.326814070 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O19 4.612642215 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O20 4.173303231 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O21 1.613042699 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O22 2.938310787 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O23 4.625612187 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O24 5.494233672 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H4 0.521492441 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al5 7.746827709 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si9 8.565022110 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si10 8.601352930 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O25 8.315524784 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O26 8.754863768 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O27 6.155124454 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O28 4.829856365 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O29 8.302554812 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O30 7.433933328 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H5 7.246674711 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al6 10.354995014 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si11 5.956854805 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si12 6.049520387 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O31 5.763692241 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O32 6.203031225 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O33 8.763291758 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O34 7.438023670 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O35 5.750722269 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O36 4.882100785 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H6 9.854842016 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al7 7.789506595 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si13 6.971312194 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si14 6.934981375 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O37 7.220809520 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O38 6.781470536 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O39 9.381209851 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O40 10.706477939 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O41 7.233779492 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O42 8.102400976 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H7 8.289659593 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al8 5.181339290 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si15 9.579479499 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si16 9.486813917 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O43 9.772642063 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O44 9.333303079 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O45 6.773042546 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O46 8.098310634 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O47 9.785612035 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O48 10.654233519 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H8 5.681492288 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al9 12.906827557 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si17 13.725021957 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si18 13.761352777 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O49 13.475524631 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O50 13.914863616 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O51 11.315124301 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O52 9.989856213 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O53 13.462554660 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O54 12.593933175 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H9 12.406674559 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al10 15.514994861 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si19 11.116854652 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si20 11.209520234 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O55 10.923692089 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O56 11.363031073 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O57 13.923291606 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O58 12.598023517 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O59 10.910722117 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O60 10.042100632 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H10 15.014841863 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al11 12.949506442 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si21 12.131312042 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si22 12.094981222 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O61 12.380809367 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O62 11.941470383 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O63 14.541209698 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O64 15.866477786 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O65 12.393779339 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O66 13.262400824 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H11 13.449659440 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al12 10.341339137 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si23 14.739479346 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si24 14.646813765 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O67 14.932641910 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O68 14.493302926 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O69 11.933042393 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O70 13.258310482 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O71 14.945611882 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O72 15.814233366 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H12 10.841492136 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al13 18.066827404 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si25 18.885021804 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si26 18.921352624 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O73 18.635524479 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O74 19.074863463 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O75 16.475124148 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O76 15.149856060 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O77 18.622554507 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O78 17.753933023 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H13 17.566674406 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al14 20.674994709 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si27 16.276854500 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si28 16.369520082 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O79 16.083691936 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O80 16.523030920 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O81 19.083291453 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O82 17.758023365 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O83 16.070721964 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O84 15.202100480 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H14 20.174841711 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al15 18.109506289 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si29 17.291311889 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si30 17.254981069 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O85 17.540809215 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O86 17.101470231 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O87 19.701209545 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O88 21.026477634 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O89 17.553779187 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O90 18.422400671 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H15 18.609659288 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al16 15.501338985 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si31 19.899479194 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si32 19.806813612 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O91 20.092641758 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O92 19.653302774 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O93 17.093042241 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O94 18.418310329 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O95 20.105611729 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O96 20.974233214 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H16 16.001491983 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al17 2.643162624 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si33 3.461357024 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si34 3.497687844 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O97 3.211859698 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O98 3.651198683 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O99 1.051459368 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O100 -0.273808720 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O101 3.198889727 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O102 2.330268242 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H17 2.143009626 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al18 5.251329928 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si35 0.853189719 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si36 0.945855301 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O103 0.660027156 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O104 1.099366140 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O105 3.659626673 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O106 2.334358584 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O107 0.647057184 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O108 -0.221564301 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H18 4.751176930 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al19 2.685841509 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si37 1.867647109 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si38 1.831316289 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O109 2.117144434 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O110 1.677805450 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O111 4.277544765 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O112 5.602812853 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O113 2.130114406 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O114 2.998735891 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H19 3.185994507 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al20 0.077674204 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si39 4.475814413 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si40 4.383148832 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O115 4.668976977 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O116 4.229637993 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O117 1.669377460 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O118 2.994645549 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O119 4.681946949 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O120 5.550568433 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H20 0.577827203 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al21 7.803162471 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si41 8.621356871 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si42 8.657687691 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O121 8.371859546 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O122 8.811198530 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O123 6.211459215 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O124 4.886191127 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O125 8.358889574 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O126 7.490268090 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H21 7.303009473 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al22 10.411329776 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si43 6.013189567 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si44 6.105855149 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O127 5.820027003 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O128 6.259365987 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O129 8.819626520 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O130 7.494358432 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O131 5.807057031 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O132 4.938435547 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H22 9.911176778 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al23 7.845841356 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si45 7.027646956 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si46 6.991316136 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O133 7.277144282 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O134 6.837805298 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O135 9.437544612 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O136 10.762812701 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O137 7.290114254 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O138 8.158735738 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H23 8.345994355 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al24 5.237674052 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si47 9.635814261 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si48 9.543148679 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O139 9.828976825 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O140 9.389637841 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O141 6.829377308 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O142 8.154645396 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O143 9.841946796 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O144 10.710568281 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H24 5.737827050 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al25 12.963162319 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si49 13.781356719 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si50 13.817687539 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O145 13.531859393 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O146 13.971198377 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O147 11.371459063 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O148 10.046190974 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O149 13.518889421 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O150 12.650267937 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H25 12.463009320 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al26 15.571329623 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si51 11.173189414 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si52 11.265854996 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O151 10.980026850 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O152 11.419365835 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O153 13.979626367 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O154 12.654358279 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O155 10.967056879 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O156 10.098435394 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H26 15.071176625 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al27 13.005841204 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si53 12.187646804 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si54 12.151315984 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O157 12.437144129 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O158 11.997805145 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O159 14.597544460 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O160 15.922812548 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O161 12.450114101 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O162 13.318735585 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H27 13.505994202 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al28 10.397673899 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si55 14.795814108 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si56 14.703148527 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O163 14.988976672 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O164 14.549637688 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O165 11.989377155 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O166 13.314645243 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O167 15.001946644 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O168 15.870568128 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H28 10.897826897 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al29 18.123162166 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si57 18.941356566 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si58 18.977687386 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O169 18.691859241 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O170 19.131198225 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O171 16.531458910 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O172 15.206190822 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O173 18.678889269 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O174 17.810267784 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H29 17.623009168 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al30 20.731329471 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si59 16.333189262 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si60 16.425854843 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O175 16.140026698 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O176 16.579365682 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O177 19.139626215 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O178 17.814358126 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O179 16.127056726 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O180 15.258435242 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H30 20.231176472 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al31 18.165841051 16.434352904 0.000000000 XXXX 1 ao Al 1.575 +Si61 17.347646651 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si62 17.311315831 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O181 17.597143977 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O182 17.157804993 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O183 19.757544307 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O184 21.082812395 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O185 17.610113948 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O186 18.478735433 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H31 18.665994050 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al32 15.557673747 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si63 19.955813956 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si64 19.863148374 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O187 20.148976519 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O188 19.709637535 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O189 17.149377003 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O190 18.474645091 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O191 20.161946491 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O192 21.030567976 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H32 16.057826745 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al33 2.699497386 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si65 3.517691786 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si66 3.554022606 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O193 3.268194460 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O194 3.707533444 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O195 1.107794130 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O196 -0.217473959 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O197 3.255224488 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O198 2.386603004 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H33 2.199344387 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al34 5.307664690 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si67 0.909524481 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si68 1.002190063 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O199 0.716361917 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O200 1.155700902 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O201 3.715961434 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O202 2.390693346 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O203 0.703391946 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O204 -0.165229539 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H34 4.807511692 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al35 2.742176271 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si69 1.923981871 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si70 1.887651051 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O205 2.173479196 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O206 1.734140212 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O207 4.333879527 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O208 5.659147615 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O209 2.186449168 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O210 3.055070652 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H35 3.242329269 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al36 0.134008966 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si71 4.532149175 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si72 4.439483594 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O211 4.725311739 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O212 4.285972755 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O213 1.725712222 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O214 3.050980310 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O215 4.738281711 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O216 5.606903195 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H36 0.634161964 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al37 7.859497233 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si73 8.677691633 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si74 8.714022453 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O217 8.428194308 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O218 8.867533292 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O219 6.267793977 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O220 4.942525889 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O221 8.415224336 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O222 7.546602851 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H37 7.359344235 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al38 10.467664538 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si75 6.069524329 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si76 6.162189910 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O223 5.876361765 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O224 6.315700749 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O225 8.875961282 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O226 7.550693193 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O227 5.863391793 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O228 4.994770309 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H38 9.967511539 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al39 7.902176118 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si77 7.083981718 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si78 7.047650898 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O229 7.333479044 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O230 6.894140060 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O231 9.493879374 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O232 10.819147462 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O233 7.346449015 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O234 8.215070500 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H39 8.402329117 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al40 5.294008814 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si79 9.692149023 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si80 9.599483441 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O235 9.885311586 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O236 9.445972602 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O237 6.885712070 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O238 8.210980158 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O239 9.898281558 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O240 10.766903043 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H40 5.794161812 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al41 13.019497080 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si81 13.837691481 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si82 13.874022301 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O241 13.588194155 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O242 14.027533139 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O243 11.427793825 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O244 10.102525736 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O245 13.575224183 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O246 12.706602699 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H41 12.519344082 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al42 15.627664385 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si83 11.229524176 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si84 11.322189758 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O247 11.036361612 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O248 11.475700596 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O249 14.035961129 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O250 12.710693041 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O251 11.023391640 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O252 10.154770156 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H42 15.127511387 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al43 13.062175966 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si85 12.243981565 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si86 12.207650746 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O253 12.493478891 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O254 12.054139907 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O255 14.653879222 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O256 15.979147310 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O257 12.506448863 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O258 13.375070347 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H43 13.562328964 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al44 10.454008661 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si87 14.852148870 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si88 14.759483288 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O259 15.045311434 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O260 14.605972450 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O261 12.045711917 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O262 13.370980005 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O263 15.058281406 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O264 15.926902890 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H44 10.954161659 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al45 18.179496928 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si89 18.997691328 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si90 19.034022148 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O265 18.748194002 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O266 19.187532987 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O267 16.587793672 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O268 15.262525584 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O269 18.735224031 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O270 17.866602546 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H45 17.679343930 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al46 20.787664232 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si91 16.389524024 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si92 16.482189605 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O271 16.196361460 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O272 16.635700444 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O273 19.195960977 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O274 17.870692888 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O275 16.183391488 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O276 15.314770003 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H46 20.287511234 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al47 18.222175813 25.400175525 0.000000000 XXXX 1 ao Al 1.575 +Si93 17.403981413 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si94 17.367650593 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O277 17.653478738 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O278 17.214139754 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O279 19.813879069 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O280 21.139147157 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O281 17.666448710 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O282 18.535070195 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H47 18.722328811 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al48 15.614008508 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si95 20.012148717 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si96 19.919483136 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O283 20.205311281 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O284 19.765972297 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O285 17.205711764 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O286 18.530979853 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O287 20.218281253 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O288 21.086902737 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H48 16.114161507 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al49 2.755832147 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si97 3.574026548 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si98 3.610357368 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O289 3.324529222 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O290 3.763868206 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O291 1.164128892 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O292 -0.161139197 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O293 3.311559250 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O294 2.442937766 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H49 2.255679149 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al50 5.363999452 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si99 0.965859243 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si100 1.058524825 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O295 0.772696679 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O296 1.212035663 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O297 3.772296196 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O298 2.447028108 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O299 0.759726707 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O300 -0.108894777 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H50 4.863846454 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al51 2.798511033 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si101 1.980316632 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si102 1.943985813 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O301 2.229813958 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O302 1.790474974 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O303 4.390214289 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O304 5.715482377 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O305 2.242783930 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O306 3.111405414 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H51 3.298664031 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al52 0.190343728 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si103 4.588483937 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si104 4.495818355 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O307 4.781646501 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O308 4.342307517 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O309 1.782046984 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O310 3.107315072 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O311 4.794616473 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O312 5.663237957 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H52 0.690496726 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al53 7.915831995 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si105 8.734026395 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si106 8.770357215 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O313 8.484529069 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O314 8.923868054 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O315 6.324128739 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O316 4.998860651 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O317 8.471559098 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O318 7.602937613 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H53 7.415678997 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al54 10.523999299 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si107 6.125859090 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si108 6.218524672 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O319 5.932696527 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O320 6.372035511 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O321 8.932296044 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O322 7.607027955 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O323 5.919726555 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O324 5.051105070 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H54 10.023846301 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al55 7.958510880 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si109 7.140316480 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si110 7.103985660 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O325 7.389813805 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O326 6.950474821 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O327 9.550214136 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O328 10.875482224 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O329 7.402783777 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O330 8.271405262 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H55 8.458663878 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al56 5.350343575 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si111 9.748483784 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si112 9.655818203 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O331 9.941646348 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O332 9.502307364 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O333 6.942046831 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O334 8.267314920 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O335 9.954616320 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O336 10.823237804 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H56 5.850496574 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al57 13.075831842 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si113 13.894026243 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si114 13.930357062 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O337 13.644528917 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O338 14.083867901 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O339 11.484128586 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O340 10.158860498 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O341 13.631558945 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O342 12.762937461 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H57 12.575678844 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al58 15.683999147 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si115 11.285858938 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si116 11.378524520 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O343 11.092696374 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O344 11.532035358 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O345 14.092295891 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O346 12.767027803 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O347 11.079726402 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O348 10.211104918 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H58 15.183846149 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al59 13.118510728 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si117 12.300316327 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si118 12.263985507 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O349 12.549813653 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O350 12.110474669 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O351 14.710213983 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O352 16.035482072 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O353 12.562783625 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O354 13.431405109 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H59 13.618663726 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al60 10.510343423 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si119 14.908483632 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si120 14.815818050 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O355 15.101646196 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O356 14.662307212 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O357 12.102046679 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O358 13.427314767 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O359 15.114616168 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O360 15.983237652 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H60 11.010496421 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al61 18.235831690 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si121 19.054026090 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si122 19.090356910 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O361 18.804528764 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O362 19.243867748 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O363 16.644128434 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O364 15.318860345 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O365 18.791558792 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O366 17.922937308 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H61 17.735678691 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al62 20.843998994 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si123 16.445858785 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si124 16.538524367 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O367 16.252696221 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O368 16.692035206 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O369 19.252295738 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O370 17.927027650 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O371 16.239726250 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O372 15.371104765 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H62 20.343845996 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al63 18.278510575 34.365998147 0.000000000 XXXX 1 ao Al 1.575 +Si125 17.460316175 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si126 17.423985355 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O373 17.709813500 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O374 17.270474516 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O375 19.870213831 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O376 21.195481919 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O377 17.722783472 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O378 18.591404956 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H63 18.778663573 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al64 15.670343270 29.883086836 0.000000000 XXXX 1 ao Al 1.575 +Si127 20.068483479 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si128 19.975817898 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O379 20.261646043 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O380 19.822307059 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O381 17.262046526 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O382 18.587314614 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O383 20.274616015 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O384 21.143237499 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H64 16.170496269 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al65 0.889889112 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si129 1.708083513 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si130 1.744414333 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O385 1.458586187 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O386 1.897925171 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O387 -0.701814143 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O388 -2.027082232 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O389 1.445616215 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O390 0.576994731 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H65 0.389736114 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al66 3.498056417 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si131 -0.900083792 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si132 -0.807418210 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O391 -1.093246356 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O392 -0.653907372 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O393 1.906353161 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O394 0.581085073 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O395 -1.106216328 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O396 -1.974837812 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H66 2.997903419 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al67 0.932567998 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si133 0.114373597 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si134 0.078042778 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O397 0.363870923 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O398 -0.075468061 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O399 2.524271254 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O400 3.849539342 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O401 0.376840895 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O402 1.245462379 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H67 1.432720996 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al68 -1.675599307 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si135 2.722540902 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si136 2.629875320 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O403 2.915703466 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O404 2.476364482 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O405 -0.083896051 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O406 1.241372037 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O407 2.928673438 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O408 3.797294922 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H68 -1.175446309 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al69 6.049888960 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si137 6.868083360 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si138 6.904414180 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O409 6.618586034 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O410 7.057925019 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O411 4.458185704 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O412 3.132917616 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O413 6.605616063 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O414 5.736994578 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H69 5.549735962 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al70 8.658056264 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si139 4.259916056 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si140 4.352581637 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O415 4.066753492 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O416 4.506092476 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O417 7.066353009 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O418 5.741084920 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O419 4.053783520 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O420 3.185162036 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H70 8.157903266 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al71 6.092567845 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si141 5.274373445 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si142 5.238042625 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O421 5.523870771 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O422 5.084531786 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O423 7.684271101 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O424 9.009539189 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O425 5.536840742 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O426 6.405462227 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H71 6.592720843 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al72 3.484400541 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si143 7.882540749 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si144 7.789875168 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O427 8.075703313 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O428 7.636364329 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O429 5.076103796 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O430 6.401371885 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O431 8.088673285 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O432 8.957294769 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H72 3.984553539 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al73 11.209888807 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si145 12.028083208 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si146 12.064414027 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O433 11.778585882 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O434 12.217924866 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O435 9.618185551 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O436 8.292917463 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O437 11.765615910 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O438 10.896994426 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H73 10.709735809 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al74 13.818056112 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si147 9.419915903 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si148 9.512581485 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O439 9.226753339 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O440 9.666092323 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O441 12.226352856 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O442 10.901084768 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O443 9.213783367 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O444 8.345161883 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H74 13.317903114 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al75 11.252567693 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si149 10.434373292 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si150 10.398042472 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O445 10.683870618 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O446 10.244531634 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O447 12.844270948 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O448 14.169539037 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O449 10.696840590 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O450 11.565462074 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H75 11.752720691 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al76 8.644400388 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si151 13.042540597 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si152 12.949875015 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O451 13.235703161 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O452 12.796364177 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O453 10.236103644 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O454 11.561371732 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O455 13.248673133 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O456 14.117294617 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H76 9.144553386 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al77 16.369888655 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si153 17.188083055 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si154 17.224413875 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O457 16.938585729 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O458 17.377924713 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O459 14.778185399 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O460 13.452917311 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O461 16.925615757 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O462 16.056994273 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H77 15.869735656 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al78 18.978055959 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si155 14.579915750 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si156 14.672581332 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O463 14.386753187 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O464 14.826092171 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O465 17.386352703 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O466 16.061084615 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O467 14.373783215 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O468 13.505161730 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H78 18.477902961 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al79 16.412567540 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si157 15.594373140 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si158 15.558042320 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O469 15.843870465 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O470 15.404531481 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O471 18.004270796 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O472 19.329538884 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O473 15.856840437 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O474 16.725461921 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H79 16.912720538 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al80 13.804400235 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si159 18.202540444 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si160 18.109874863 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O475 18.395703008 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O476 17.956364024 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O477 15.396103491 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O478 16.721371579 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O479 18.408672980 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O480 19.277294464 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H80 14.304553234 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al81 0.946223874 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si161 1.764418275 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si162 1.800749094 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O481 1.514920949 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O482 1.954259933 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O483 -0.645479382 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O484 -1.970747470 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O485 1.501950977 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O486 0.633329493 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H81 0.446070876 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al82 3.554391179 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si163 -0.843749030 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si164 -0.751083448 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O487 -1.036911594 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O488 -0.597572610 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O489 1.962687923 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O490 0.637419835 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O491 -1.049881566 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O492 -1.918503050 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H82 3.054238181 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al83 0.988902760 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si165 0.170708359 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si166 0.134377539 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O493 0.420205685 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O494 -0.019133299 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O495 2.580606015 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O496 3.905874104 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O497 0.433175657 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O498 1.301797141 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H83 1.489055758 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al84 -1.619264545 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si167 2.778875664 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si168 2.686210082 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O499 2.972038228 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O500 2.532699244 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O501 -0.027561289 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O502 1.297706799 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O503 2.985008200 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O504 3.853629684 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H84 -1.119111547 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al85 6.106223722 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si169 6.924418122 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si170 6.960748942 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O505 6.674920796 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O506 7.114259780 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O507 4.514520466 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O508 3.189252378 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O509 6.661950824 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O510 5.793329340 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H85 5.606070723 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al86 8.714391026 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si171 4.316250817 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si172 4.408916399 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O511 4.123088254 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O512 4.562427238 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O513 7.122687770 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O514 5.797419682 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O515 4.110118282 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O516 3.241496797 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H86 8.214238028 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al87 6.148902607 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si173 5.330708207 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si174 5.294377387 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O517 5.580205532 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O518 5.140866548 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O519 7.740605863 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O520 9.065873951 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O521 5.593175504 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O522 6.461796988 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H87 6.649055605 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al88 3.540735302 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si175 7.938875511 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si176 7.846209930 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O523 8.132038075 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O524 7.692699091 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O525 5.132438558 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O526 6.457706646 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O527 8.145008047 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O528 9.013629531 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H88 4.040888301 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al89 11.266223569 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si177 12.084417969 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si178 12.120748789 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O529 11.834920644 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O530 12.274259628 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O531 9.674520313 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O532 8.349252225 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O533 11.821950672 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O534 10.953329188 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H89 10.766070571 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al90 13.874390874 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si179 9.476250665 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si180 9.568916246 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O535 9.283088101 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O536 9.722427085 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O537 12.282687618 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O538 10.957419530 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O539 9.270118129 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O540 8.401496645 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H90 13.374237875 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al91 11.308902454 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si181 10.490708054 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si182 10.454377234 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O541 10.740205380 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O542 10.300866396 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O543 12.900605710 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O544 14.225873799 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O545 10.753175352 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O546 11.621796836 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H91 11.809055453 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al92 8.700735150 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si183 13.098875359 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si184 13.006209777 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O547 13.292037923 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O548 12.852698938 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O549 10.292438406 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O550 11.617706494 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O551 13.305007894 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O552 14.173629379 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H92 9.200888148 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al93 16.426223417 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si185 17.244417817 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si186 17.280748637 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O553 16.994920491 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O554 17.434259475 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O555 14.834520161 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O556 13.509252072 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O557 16.981950519 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O558 16.113329035 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H93 15.926070418 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al94 19.034390721 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si187 14.636250512 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si188 14.728916094 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O559 14.443087948 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O560 14.882426932 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O561 17.442687465 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O562 16.117419377 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O563 14.430117977 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O564 13.561496492 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H94 18.534237723 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al95 16.468902302 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si189 15.650707901 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si190 15.614377082 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O565 15.900205227 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O566 15.460866243 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O567 18.060605558 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O568 19.385873646 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O569 15.913175199 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O570 16.781796683 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H95 16.969055300 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al96 13.860734997 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si191 18.258875206 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si192 18.166209624 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O571 18.452037770 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O572 18.012698786 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O573 15.452438253 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O574 16.777706341 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O575 18.465007742 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O576 19.333629226 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H96 14.360887995 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al97 1.002558636 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si193 1.820753036 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si194 1.857083856 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O577 1.571255711 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O578 2.010594695 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O579 -0.589144620 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O580 -1.914412708 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O581 1.558285739 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O582 0.689664255 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H97 0.502405638 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al98 3.610725941 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si195 -0.787414268 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si196 -0.694748687 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O583 -0.980576832 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O584 -0.541237848 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O585 2.019022685 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O586 0.693754597 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O587 -0.993546804 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O588 -1.862168288 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H98 3.110572942 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al99 1.045237521 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si197 0.227043121 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si198 0.190712301 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O589 0.476540447 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O590 0.037201463 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O591 2.636940777 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O592 3.962208865 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O593 0.489510419 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O594 1.358131903 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H99 1.545390520 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al100 -1.562929783 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si199 2.835210426 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si200 2.742544844 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O595 3.028372990 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O596 2.589034005 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O597 0.028773473 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O598 1.354041561 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O599 3.041342961 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O600 3.909964446 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H100 -1.062776785 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al101 6.162558483 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si201 6.980752884 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si202 7.017083704 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O601 6.731255558 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O602 7.170594542 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O603 4.570855228 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O604 3.245587139 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O605 6.718285586 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O606 5.849664102 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H101 5.662405485 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al102 8.770725788 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si203 4.372585579 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si204 4.465251161 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O607 4.179423015 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O608 4.618761999 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O609 7.179022532 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O610 5.853754444 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O611 4.166453043 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O612 3.297831559 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H102 8.270572790 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al103 6.205237369 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si205 5.387042968 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si206 5.350712149 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O613 5.636540294 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O614 5.197201310 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O615 7.796940625 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O616 9.122208713 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O617 5.649510266 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O618 6.518131750 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H103 6.705390367 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al104 3.597070064 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si207 7.995210273 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si208 7.902544691 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O619 8.188372837 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O620 7.749033853 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O621 5.188773320 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O622 6.514041408 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O623 8.201342809 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O624 9.069964293 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H104 4.097223062 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al105 11.322558331 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si209 12.140752731 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si210 12.177083551 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O625 11.891255406 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O626 12.330594390 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O627 9.730855075 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O628 8.405586987 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O629 11.878285434 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O630 11.009663949 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H105 10.822405333 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al106 13.930725636 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si211 9.532585427 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si212 9.625251008 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O631 9.339422863 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O632 9.778761847 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O633 12.339022380 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O634 11.013754291 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O635 9.326452891 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O636 8.457831407 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H106 13.430572637 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al107 11.365237216 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si213 10.547042816 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si214 10.510711996 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O637 10.796540142 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O638 10.357201157 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O639 12.956940472 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O640 14.282208560 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O641 10.809510113 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O642 11.678131598 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H107 11.865390214 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al108 8.757069912 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si215 13.155210121 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si216 13.062544539 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O643 13.348372684 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O644 12.909033700 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O645 10.348773167 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O646 11.674041256 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O647 13.361342656 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O648 14.229964141 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H108 9.257222910 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al109 16.482558178 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si217 17.300752579 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si218 17.337083398 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O649 17.051255253 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O650 17.490594237 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O651 14.890854922 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O652 13.565586834 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O653 17.038285281 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O654 16.169663797 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H109 15.982405180 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al110 19.090725483 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si219 14.692585274 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si220 14.785250856 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O655 14.499422710 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O656 14.938761694 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O657 17.499022227 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O658 16.173754139 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O659 14.486452738 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O660 13.617831254 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H110 18.590572485 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al111 16.525237064 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si221 15.707042663 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si222 15.670711843 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O661 15.956539989 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O662 15.517201005 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O663 18.116940319 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O664 19.442208408 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O665 15.969509961 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O666 16.838131445 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H111 17.025390062 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al112 13.917069759 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si223 18.315209968 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si224 18.222544386 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O667 18.508372532 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O668 18.069033548 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O669 15.508773015 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O670 16.834041103 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O671 18.521342504 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O672 19.389963988 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H112 14.417222757 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al113 1.058893398 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si225 1.877087798 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si226 1.913418618 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O673 1.627590473 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O674 2.066929457 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O675 -0.532809858 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O676 -1.858077946 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O677 1.614620501 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O678 0.745999016 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H113 0.558740400 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al114 3.667060703 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si227 -0.731079506 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si228 -0.638413925 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O679 -0.924242070 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O680 -0.484903086 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O681 2.075357447 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O682 0.750089358 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O683 -0.937212042 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O684 -1.805833526 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H114 3.166907704 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al115 1.101572283 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si229 0.283377883 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si230 0.247047063 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O685 0.532875209 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O686 0.093536224 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O687 2.693275539 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O688 4.018543627 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O689 0.545845180 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O690 1.414466665 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H115 1.601725281 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al116 -1.506595021 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si231 2.891545187 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si232 2.798879606 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O691 3.084707751 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O692 2.645368767 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O693 0.085108234 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O694 1.410376323 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O695 3.097677723 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O696 3.966299207 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H116 -1.006442023 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al117 6.218893245 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si233 7.037087646 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si234 7.073418465 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O697 6.787590320 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O698 7.226929304 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O699 4.627189989 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O700 3.301921901 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O701 6.774620348 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O702 5.905998864 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H117 5.718740247 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al118 8.827060550 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si235 4.428920341 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si236 4.521585923 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O703 4.235757777 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O704 4.675096761 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O705 7.235357294 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O706 5.910089206 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O707 4.222787805 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O708 3.354166321 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H118 8.326907552 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al119 6.261572131 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si237 5.443377730 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si238 5.407046910 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O709 5.692875056 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O710 5.253536072 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O711 7.853275386 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O712 9.178543475 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O713 5.705845028 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O714 6.574466512 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H119 6.761725129 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al120 3.653404826 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si239 8.051545035 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si240 7.958879453 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O715 8.244707599 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O716 7.805368615 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O717 5.245108082 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O718 6.570376170 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O719 8.257677571 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O720 9.126299055 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H120 4.153557824 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al121 11.378893093 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si241 12.197087493 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si242 12.233418313 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O721 11.947590167 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O722 12.386929151 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O723 9.787189837 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O724 8.461921749 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O725 11.934620196 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O726 11.065998711 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H121 10.878740094 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al122 13.987060397 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si243 9.588920188 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si244 9.681585770 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O727 9.395757625 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O728 9.835096609 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O729 12.395357141 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O730 11.070089053 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O731 9.382787653 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O732 8.514166168 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H122 13.486907399 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al123 11.421571978 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si245 10.603377578 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si246 10.567046758 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O733 10.852874903 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O734 10.413535919 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O735 13.013275234 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O736 14.338543322 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O737 10.865844875 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O738 11.734466360 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H123 11.921724976 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al124 8.813404673 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si247 13.211544882 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si248 13.118879301 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O739 13.404707446 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O740 12.965368462 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O741 10.405107929 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O742 11.730376018 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O743 13.417677418 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O744 14.286298902 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H124 9.313557672 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al125 16.538892940 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si249 17.357087340 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si250 17.393418160 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O745 17.107590015 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O746 17.546928999 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O747 14.947189684 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O748 13.621921596 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O749 17.094620043 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O750 16.225998559 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H125 16.038739942 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al126 19.147060245 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si251 14.748920036 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si252 14.841585617 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O751 14.555757472 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O752 14.995096456 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O753 17.555356989 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O754 16.230088901 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O755 14.542787500 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O756 13.674166016 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H126 18.646907247 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al127 16.581571825 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si253 15.763377425 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si254 15.727046605 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O757 16.012874751 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O758 15.573535767 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O759 18.173275081 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O760 19.498543170 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O761 16.025844723 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O762 16.894466207 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H127 17.081724824 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al128 13.973404521 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si255 18.371544730 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si256 18.278879148 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O763 18.564707294 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O764 18.125368309 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O765 15.565107777 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O766 16.890375865 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O767 18.577677265 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O768 19.446298750 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H128 14.473557519 29.497351025 7.995024441 XXXX 1 ho H 0.425 +end +end diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf new file mode 100644 index 0000000000..8e33b467dc --- /dev/null +++ b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf @@ -0,0 +1,1308 @@ +!BIOSYM molecular_data 4 + +!Date: Mon Jul 15 01:18:03 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule AluminiumPhyllop + +XXXX_1:Al1 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si1 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si2 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O1 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O2 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O3 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H1 +XXXX_1:O4 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O5 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O6 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H1 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O3 +XXXX_1:Al2 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si3 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si4 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O7 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O8 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O9 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H2 +XXXX_1:O10 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O11 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O12 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H2 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O9 +XXXX_1:Al3 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si5 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si6 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O13 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O14 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O15 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H3 +XXXX_1:O16 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O17 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O18 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H3 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O15 +XXXX_1:Al4 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si7 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si8 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O19 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O20 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O21 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H4 +XXXX_1:O22 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O23 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O24 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H4 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O21 +XXXX_1:Al5 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si9 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si10 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O25 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O26 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O27 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H5 +XXXX_1:O28 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O29 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O30 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H5 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O27 +XXXX_1:Al6 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si11 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si12 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O31 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O32 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O33 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H6 +XXXX_1:O34 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O35 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O36 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H6 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O33 +XXXX_1:Al7 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si13 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si14 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O37 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O38 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O39 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H7 +XXXX_1:O40 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O41 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O42 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H7 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O39 +XXXX_1:Al8 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si15 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si16 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O43 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O44 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O45 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H8 +XXXX_1:O46 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O47 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O48 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H8 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O45 +XXXX_1:Al9 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si17 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si18 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O49 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O50 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O51 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H9 +XXXX_1:O52 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O53 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O54 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H9 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O51 +XXXX_1:Al10 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si19 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si20 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O55 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O56 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O57 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H10 +XXXX_1:O58 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O59 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O60 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H10 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O57 +XXXX_1:Al11 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si21 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si22 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O61 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O62 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O63 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H11 +XXXX_1:O64 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O65 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O66 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H11 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O63 +XXXX_1:Al12 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si23 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si24 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O67 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O68 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O69 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H12 +XXXX_1:O70 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O71 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O72 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H12 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O69 +XXXX_1:Al13 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si25 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si26 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O73 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O74 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O75 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H13 +XXXX_1:O76 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O77 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O78 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H13 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O75 +XXXX_1:Al14 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si27 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si28 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O79 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O80 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O81 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H14 +XXXX_1:O82 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O83 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O84 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H14 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O81 +XXXX_1:Al15 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si29 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si30 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O85 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O86 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O87 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H15 +XXXX_1:O88 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O89 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O90 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H15 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O87 +XXXX_1:Al16 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si31 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si32 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O91 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O92 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O93 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H16 +XXXX_1:O94 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O95 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O96 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H16 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O93 +XXXX_1:Al17 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si33 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si34 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O97 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O98 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O99 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H17 +XXXX_1:O100 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O101 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O102 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H17 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O99 +XXXX_1:Al18 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si35 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si36 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O103 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O104 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O105 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H18 +XXXX_1:O106 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O107 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O108 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H18 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O105 +XXXX_1:Al19 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si37 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si38 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O109 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O110 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O111 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H19 +XXXX_1:O112 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O113 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O114 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H19 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O111 +XXXX_1:Al20 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si39 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si40 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O115 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O116 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O117 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H20 +XXXX_1:O118 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O119 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O120 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H20 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O117 +XXXX_1:Al21 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si41 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si42 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O121 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O122 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O123 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H21 +XXXX_1:O124 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O125 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O126 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H21 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O123 +XXXX_1:Al22 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si43 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si44 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O127 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O128 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O129 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H22 +XXXX_1:O130 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O131 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O132 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H22 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O129 +XXXX_1:Al23 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si45 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si46 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O133 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O134 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O135 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H23 +XXXX_1:O136 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O137 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O138 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H23 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O135 +XXXX_1:Al24 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si47 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si48 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O139 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O140 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O141 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H24 +XXXX_1:O142 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O143 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O144 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H24 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O141 +XXXX_1:Al25 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si49 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si50 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O145 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O146 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O147 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H25 +XXXX_1:O148 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O149 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O150 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H25 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O147 +XXXX_1:Al26 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si51 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si52 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O151 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O152 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O153 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H26 +XXXX_1:O154 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O155 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O156 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H26 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O153 +XXXX_1:Al27 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si53 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si54 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O157 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O158 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O159 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H27 +XXXX_1:O160 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O161 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O162 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H27 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O159 +XXXX_1:Al28 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si55 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si56 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O163 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O164 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O165 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H28 +XXXX_1:O166 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O167 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O168 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H28 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O165 +XXXX_1:Al29 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si57 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si58 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O169 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O170 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O171 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H29 +XXXX_1:O172 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O173 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O174 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H29 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O171 +XXXX_1:Al30 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si59 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si60 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O175 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O176 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O177 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H30 +XXXX_1:O178 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O179 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O180 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H30 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O177 +XXXX_1:Al31 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si61 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si62 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O181 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O182 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O183 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H31 +XXXX_1:O184 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O185 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O186 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H31 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O183 +XXXX_1:Al32 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si63 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si64 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O187 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O188 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O189 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H32 +XXXX_1:O190 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O191 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O192 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H32 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O189 +XXXX_1:Al33 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si65 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si66 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O193 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O194 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O195 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H33 +XXXX_1:O196 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O197 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O198 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H33 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O195 +XXXX_1:Al34 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si67 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si68 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O199 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O200 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O201 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H34 +XXXX_1:O202 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O203 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O204 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H34 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O201 +XXXX_1:Al35 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si69 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si70 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O205 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O206 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O207 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H35 +XXXX_1:O208 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O209 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O210 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H35 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O207 +XXXX_1:Al36 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si71 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si72 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O211 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O212 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O213 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H36 +XXXX_1:O214 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O215 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O216 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H36 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O213 +XXXX_1:Al37 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si73 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si74 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O217 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O218 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O219 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H37 +XXXX_1:O220 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O221 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O222 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H37 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O219 +XXXX_1:Al38 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si75 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si76 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O223 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O224 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O225 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H38 +XXXX_1:O226 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O227 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O228 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H38 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O225 +XXXX_1:Al39 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si77 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si78 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O229 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O230 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O231 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H39 +XXXX_1:O232 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O233 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O234 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H39 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O231 +XXXX_1:Al40 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si79 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si80 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O235 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O236 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O237 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H40 +XXXX_1:O238 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O239 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O240 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H40 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O237 +XXXX_1:Al41 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si81 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si82 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O241 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O242 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O243 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H41 +XXXX_1:O244 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O245 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O246 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H41 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O243 +XXXX_1:Al42 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si83 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si84 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O247 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O248 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O249 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H42 +XXXX_1:O250 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O251 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O252 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H42 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O249 +XXXX_1:Al43 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si85 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si86 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O253 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O254 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O255 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H43 +XXXX_1:O256 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O257 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O258 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H43 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O255 +XXXX_1:Al44 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si87 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si88 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O259 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O260 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O261 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H44 +XXXX_1:O262 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O263 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O264 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H44 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O261 +XXXX_1:Al45 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si89 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si90 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O265 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O266 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O267 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H45 +XXXX_1:O268 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O269 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O270 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H45 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O267 +XXXX_1:Al46 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si91 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si92 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O271 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O272 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O273 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H46 +XXXX_1:O274 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O275 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O276 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H46 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O273 +XXXX_1:Al47 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si93 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si94 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O277 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O278 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O279 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H47 +XXXX_1:O280 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O281 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O282 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H47 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O279 +XXXX_1:Al48 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si95 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si96 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O283 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O284 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O285 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H48 +XXXX_1:O286 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O287 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O288 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H48 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O285 +XXXX_1:Al49 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si97 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si98 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O289 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O290 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O291 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H49 +XXXX_1:O292 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O293 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O294 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H49 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O291 +XXXX_1:Al50 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si99 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si100 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O295 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O296 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O297 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H50 +XXXX_1:O298 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O299 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O300 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H50 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O297 +XXXX_1:Al51 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si101 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si102 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O301 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O302 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O303 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H51 +XXXX_1:O304 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O305 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O306 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H51 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O303 +XXXX_1:Al52 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si103 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si104 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O307 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O308 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O309 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H52 +XXXX_1:O310 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O311 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O312 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H52 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O309 +XXXX_1:Al53 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si105 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si106 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O313 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O314 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O315 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H53 +XXXX_1:O316 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O317 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O318 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H53 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O315 +XXXX_1:Al54 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si107 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si108 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O319 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O320 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O321 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H54 +XXXX_1:O322 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O323 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O324 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H54 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O321 +XXXX_1:Al55 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si109 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si110 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O325 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O326 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O327 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H55 +XXXX_1:O328 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O329 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O330 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H55 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O327 +XXXX_1:Al56 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si111 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si112 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O331 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O332 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O333 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H56 +XXXX_1:O334 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O335 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O336 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H56 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O333 +XXXX_1:Al57 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si113 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si114 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O337 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O338 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O339 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H57 +XXXX_1:O340 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O341 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O342 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H57 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O339 +XXXX_1:Al58 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si115 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si116 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O343 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O344 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O345 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H58 +XXXX_1:O346 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O347 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O348 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H58 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O345 +XXXX_1:Al59 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si117 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si118 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O349 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O350 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O351 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H59 +XXXX_1:O352 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O353 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O354 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H59 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O351 +XXXX_1:Al60 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si119 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si120 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O355 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O356 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O357 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H60 +XXXX_1:O358 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O359 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O360 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H60 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O357 +XXXX_1:Al61 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si121 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si122 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O361 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O362 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O363 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H61 +XXXX_1:O364 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O365 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O366 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H61 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O363 +XXXX_1:Al62 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si123 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si124 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O367 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O368 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O369 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H62 +XXXX_1:O370 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O371 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O372 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H62 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O369 +XXXX_1:Al63 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si125 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si126 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O373 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O374 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O375 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H63 +XXXX_1:O376 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O377 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O378 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H63 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O375 +XXXX_1:Al64 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si127 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si128 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O379 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O380 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O381 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H64 +XXXX_1:O382 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O383 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O384 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H64 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O381 +XXXX_1:Al65 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si129 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si130 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O385 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O386 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O387 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H65 +XXXX_1:O388 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O389 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O390 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H65 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O387 +XXXX_1:Al66 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si131 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si132 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O391 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O392 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O393 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H66 +XXXX_1:O394 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O395 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O396 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H66 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O393 +XXXX_1:Al67 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si133 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si134 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O397 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O398 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O399 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H67 +XXXX_1:O400 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O401 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O402 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H67 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O399 +XXXX_1:Al68 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si135 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si136 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O403 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O404 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O405 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H68 +XXXX_1:O406 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O407 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O408 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H68 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O405 +XXXX_1:Al69 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si137 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si138 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O409 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O410 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O411 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H69 +XXXX_1:O412 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O413 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O414 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H69 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O411 +XXXX_1:Al70 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si139 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si140 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O415 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O416 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O417 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H70 +XXXX_1:O418 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O419 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O420 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H70 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O417 +XXXX_1:Al71 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si141 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si142 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O421 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O422 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O423 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H71 +XXXX_1:O424 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O425 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O426 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H71 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O423 +XXXX_1:Al72 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si143 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si144 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O427 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O428 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O429 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H72 +XXXX_1:O430 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O431 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O432 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H72 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O429 +XXXX_1:Al73 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si145 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si146 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O433 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O434 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O435 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H73 +XXXX_1:O436 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O437 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O438 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H73 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O435 +XXXX_1:Al74 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si147 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si148 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O439 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O440 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O441 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H74 +XXXX_1:O442 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O443 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O444 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H74 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O441 +XXXX_1:Al75 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si149 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si150 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O445 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O446 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O447 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H75 +XXXX_1:O448 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O449 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O450 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H75 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O447 +XXXX_1:Al76 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si151 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si152 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O451 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O452 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O453 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H76 +XXXX_1:O454 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O455 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O456 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H76 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O453 +XXXX_1:Al77 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si153 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si154 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O457 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O458 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O459 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H77 +XXXX_1:O460 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O461 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O462 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H77 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O459 +XXXX_1:Al78 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si155 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si156 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O463 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O464 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O465 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H78 +XXXX_1:O466 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O467 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O468 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H78 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O465 +XXXX_1:Al79 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si157 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si158 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O469 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O470 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O471 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H79 +XXXX_1:O472 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O473 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O474 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H79 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O471 +XXXX_1:Al80 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si159 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si160 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O475 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O476 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O477 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H80 +XXXX_1:O478 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O479 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O480 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H80 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O477 +XXXX_1:Al81 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si161 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si162 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O481 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O482 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O483 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H81 +XXXX_1:O484 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O485 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O486 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H81 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O483 +XXXX_1:Al82 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si163 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si164 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O487 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O488 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O489 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H82 +XXXX_1:O490 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O491 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O492 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H82 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O489 +XXXX_1:Al83 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si165 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si166 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O493 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O494 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O495 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H83 +XXXX_1:O496 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O497 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O498 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H83 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O495 +XXXX_1:Al84 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si167 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si168 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O499 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O500 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O501 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H84 +XXXX_1:O502 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O503 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O504 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H84 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O501 +XXXX_1:Al85 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si169 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si170 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O505 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O506 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O507 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H85 +XXXX_1:O508 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O509 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O510 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H85 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O507 +XXXX_1:Al86 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si171 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si172 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O511 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O512 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O513 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H86 +XXXX_1:O514 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O515 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O516 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H86 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O513 +XXXX_1:Al87 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si173 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si174 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O517 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O518 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O519 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H87 +XXXX_1:O520 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O521 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O522 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H87 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O519 +XXXX_1:Al88 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si175 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si176 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O523 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O524 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O525 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H88 +XXXX_1:O526 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O527 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O528 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H88 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O525 +XXXX_1:Al89 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si177 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si178 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O529 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O530 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O531 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H89 +XXXX_1:O532 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O533 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O534 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H89 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O531 +XXXX_1:Al90 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si179 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si180 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O535 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O536 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O537 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H90 +XXXX_1:O538 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O539 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O540 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H90 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O537 +XXXX_1:Al91 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si181 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si182 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O541 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O542 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O543 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H91 +XXXX_1:O544 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O545 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O546 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H91 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O543 +XXXX_1:Al92 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si183 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si184 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O547 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O548 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O549 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H92 +XXXX_1:O550 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O551 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O552 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H92 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O549 +XXXX_1:Al93 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si185 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si186 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O553 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O554 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O555 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H93 +XXXX_1:O556 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O557 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O558 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H93 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O555 +XXXX_1:Al94 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si187 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si188 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O559 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O560 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O561 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H94 +XXXX_1:O562 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O563 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O564 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H94 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O561 +XXXX_1:Al95 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si189 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si190 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O565 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O566 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O567 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H95 +XXXX_1:O568 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O569 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O570 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H95 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O567 +XXXX_1:Al96 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si191 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si192 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O571 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O572 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O573 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H96 +XXXX_1:O574 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O575 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O576 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H96 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O573 +XXXX_1:Al97 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si193 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si194 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O577 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O578 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O579 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H97 +XXXX_1:O580 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O581 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O582 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H97 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O579 +XXXX_1:Al98 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si195 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si196 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O583 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O584 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O585 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H98 +XXXX_1:O586 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O587 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O588 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H98 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O585 +XXXX_1:Al99 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si197 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si198 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O589 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O590 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O591 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H99 +XXXX_1:O592 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O593 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O594 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H99 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O591 +XXXX_1:Al100 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si199 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si200 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O595 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O596 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O597 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H100 +XXXX_1:O598 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O599 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O600 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H100 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O597 +XXXX_1:Al101 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si201 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si202 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O601 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O602 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O603 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H101 +XXXX_1:O604 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O605 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O606 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H101 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O603 +XXXX_1:Al102 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si203 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si204 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O607 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O608 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O609 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H102 +XXXX_1:O610 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O611 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O612 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H102 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O609 +XXXX_1:Al103 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si205 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si206 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O613 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O614 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O615 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H103 +XXXX_1:O616 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O617 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O618 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H103 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O615 +XXXX_1:Al104 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si207 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si208 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O619 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O620 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O621 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H104 +XXXX_1:O622 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O623 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O624 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H104 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O621 +XXXX_1:Al105 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si209 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si210 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O625 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O626 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O627 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H105 +XXXX_1:O628 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O629 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O630 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H105 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O627 +XXXX_1:Al106 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si211 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si212 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O631 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O632 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O633 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H106 +XXXX_1:O634 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O635 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O636 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H106 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O633 +XXXX_1:Al107 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si213 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si214 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O637 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O638 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O639 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H107 +XXXX_1:O640 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O641 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O642 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H107 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O639 +XXXX_1:Al108 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si215 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si216 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O643 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O644 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O645 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H108 +XXXX_1:O646 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O647 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O648 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H108 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O645 +XXXX_1:Al109 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si217 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si218 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O649 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O650 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O651 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H109 +XXXX_1:O652 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O653 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O654 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H109 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O651 +XXXX_1:Al110 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si219 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si220 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O655 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O656 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O657 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H110 +XXXX_1:O658 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O659 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O660 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H110 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O657 +XXXX_1:Al111 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si221 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si222 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O661 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O662 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O663 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H111 +XXXX_1:O664 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O665 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O666 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H111 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O663 +XXXX_1:Al112 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si223 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si224 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O667 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O668 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O669 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H112 +XXXX_1:O670 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O671 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O672 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H112 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O669 +XXXX_1:Al113 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si225 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si226 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O673 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O674 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O675 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H113 +XXXX_1:O676 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O677 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O678 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H113 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O675 +XXXX_1:Al114 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si227 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si228 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O679 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O680 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O681 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H114 +XXXX_1:O682 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O683 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O684 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H114 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O681 +XXXX_1:Al115 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si229 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si230 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O685 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O686 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O687 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H115 +XXXX_1:O688 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O689 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O690 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H115 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O687 +XXXX_1:Al116 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si231 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si232 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O691 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O692 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O693 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H116 +XXXX_1:O694 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O695 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O696 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H116 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O693 +XXXX_1:Al117 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si233 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si234 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O697 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O698 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O699 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H117 +XXXX_1:O700 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O701 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O702 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H117 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O699 +XXXX_1:Al118 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si235 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si236 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O703 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O704 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O705 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H118 +XXXX_1:O706 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O707 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O708 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H118 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O705 +XXXX_1:Al119 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si237 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si238 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O709 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O710 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O711 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H119 +XXXX_1:O712 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O713 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O714 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H119 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O711 +XXXX_1:Al120 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si239 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si240 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O715 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O716 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O717 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H120 +XXXX_1:O718 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O719 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O720 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H120 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O717 +XXXX_1:Al121 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si241 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si242 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O721 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O722 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O723 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H121 +XXXX_1:O724 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O725 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O726 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H121 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O723 +XXXX_1:Al122 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si243 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si244 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O727 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O728 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O729 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H122 +XXXX_1:O730 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O731 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O732 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H122 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O729 +XXXX_1:Al123 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si245 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si246 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O733 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O734 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O735 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H123 +XXXX_1:O736 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O737 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O738 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H123 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O735 +XXXX_1:Al124 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si247 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si248 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O739 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O740 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O741 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H124 +XXXX_1:O742 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O743 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O744 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H124 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O741 +XXXX_1:Al125 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si249 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si250 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O745 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O746 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O747 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H125 +XXXX_1:O748 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O749 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O750 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H125 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O747 +XXXX_1:Al126 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si251 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si252 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O751 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O752 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O753 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H126 +XXXX_1:O754 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O755 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O756 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H126 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O753 +XXXX_1:Al127 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si253 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si254 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O757 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O758 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O759 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H127 +XXXX_1:O760 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O761 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O762 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H127 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O759 +XXXX_1:Al128 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si255 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si256 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O763 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O764 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O765 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H128 +XXXX_1:O766 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O767 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O768 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H128 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O765 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/benzene-class1.car b/tools/msi2lmp/test/benzene-class1.car new file mode 100644 index 0000000000..e65d768e15 --- /dev/null +++ b/tools/msi2lmp/test/benzene-class1.car @@ -0,0 +1,19 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:34:43 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +H1 2.500000000 5.000000000 -5.000000000 BENZ 1 h H 0.102 +C2 3.594720000 5.000000000 -5.000000000 BENZ 1 cp C -0.102 +C3 4.290270000 6.204730000 -5.000000000 BENZ 1 cp C -0.102 +C4 5.681370000 6.204730000 -5.000000000 BENZ 1 cp C -0.102 +C5 6.376920000 5.000000000 -5.000000000 BENZ 1 cp C -0.102 +C6 5.681370000 3.795270000 -5.000000000 BENZ 1 cp C -0.102 +C7 4.290270000 3.795270000 -5.000000000 BENZ 1 cp C -0.102 +H8 7.471640000 5.000000000 -5.000000000 BENZ 1 h H 0.102 +H9 3.742910000 7.152785000 -5.000000000 BENZ 1 h H 0.102 +H10 6.228730000 7.152785000 -5.000000000 BENZ 1 h H 0.102 +H11 6.228730000 2.847215000 -5.000000000 BENZ 1 h H 0.102 +H12 3.742910000 2.847215000 -5.000000000 BENZ 1 h H 0.102 +end +end diff --git a/tools/msi2lmp/test/benzene-class1.mdf b/tools/msi2lmp/test/benzene-class1.mdf new file mode 100644 index 0000000000..cdf99acf68 --- /dev/null +++ b/tools/msi2lmp/test/benzene-class1.mdf @@ -0,0 +1,40 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule benzene + +XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2 +XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5 +XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9 +XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10 +XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5 +XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11 +XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12 +XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5 +XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3 +XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4 +XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6 +XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/benzene-class2a.car b/tools/msi2lmp/test/benzene-class2a.car new file mode 100644 index 0000000000..c3afdb8a51 --- /dev/null +++ b/tools/msi2lmp/test/benzene-class2a.car @@ -0,0 +1,19 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:34:43 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +H1 2.500000000 5.000000000 -5.000000000 XXXX 1 h1 H 0.102 +C2 3.594720000 5.000000000 -5.000000000 XXXX 1 c3a C -0.102 +C3 4.290270000 6.204730000 -5.000000000 XXXX 1 c3a C -0.102 +C4 5.681370000 6.204730000 -5.000000000 XXXX 1 c3a C -0.102 +C5 6.376920000 5.000000000 -5.000000000 XXXX 1 c3a C -0.102 +C6 5.681370000 3.795270000 -5.000000000 XXXX 1 c3a C -0.102 +C7 4.290270000 3.795270000 -5.000000000 XXXX 1 c3a C -0.102 +H8 7.471640000 5.000000000 -5.000000000 XXXX 1 h1 H 0.102 +H9 3.742910000 7.152785000 -5.000000000 XXXX 1 h1 H 0.102 +H10 6.228730000 7.152785000 -5.000000000 XXXX 1 h1 H 0.102 +H11 6.228730000 2.847215000 -5.000000000 XXXX 1 h1 H 0.102 +H12 3.742910000 2.847215000 -5.000000000 XXXX 1 h1 H 0.102 +end +end diff --git a/tools/msi2lmp/test/benzene-class2a.mdf b/tools/msi2lmp/test/benzene-class2a.mdf new file mode 100644 index 0000000000..5f735b887d --- /dev/null +++ b/tools/msi2lmp/test/benzene-class2a.mdf @@ -0,0 +1,40 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule benzene + +XXXX_1:H1 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C2 +XXXX_1:C2 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5 +XXXX_1:C3 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9 +XXXX_1:C4 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10 +XXXX_1:C5 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5 +XXXX_1:C6 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11 +XXXX_1:C7 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12 +XXXX_1:H8 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C5 +XXXX_1:H9 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C3 +XXXX_1:H10 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C4 +XXXX_1:H11 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C6 +XXXX_1:H12 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C7 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/benzene-class2b.car b/tools/msi2lmp/test/benzene-class2b.car new file mode 100644 index 0000000000..3fd984e742 --- /dev/null +++ b/tools/msi2lmp/test/benzene-class2b.car @@ -0,0 +1,19 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:34:43 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +H1 2.500000000 5.000000000 -5.000000000 XXXX 1 h H 0.102 +C2 3.594720000 5.000000000 -5.000000000 XXXX 1 cp C -0.102 +C3 4.290270000 6.204730000 -5.000000000 XXXX 1 cp C -0.102 +C4 5.681370000 6.204730000 -5.000000000 XXXX 1 cp C -0.102 +C5 6.376920000 5.000000000 -5.000000000 XXXX 1 cp C -0.102 +C6 5.681370000 3.795270000 -5.000000000 XXXX 1 cp C -0.102 +C7 4.290270000 3.795270000 -5.000000000 XXXX 1 cp C -0.102 +H8 7.471640000 5.000000000 -5.000000000 XXXX 1 h H 0.102 +H9 3.742910000 7.152785000 -5.000000000 XXXX 1 h H 0.102 +H10 6.228730000 7.152785000 -5.000000000 XXXX 1 h H 0.102 +H11 6.228730000 2.847215000 -5.000000000 XXXX 1 h H 0.102 +H12 3.742910000 2.847215000 -5.000000000 XXXX 1 h H 0.102 +end +end diff --git a/tools/msi2lmp/test/benzene-class2b.mdf b/tools/msi2lmp/test/benzene-class2b.mdf new file mode 100644 index 0000000000..cdf99acf68 --- /dev/null +++ b/tools/msi2lmp/test/benzene-class2b.mdf @@ -0,0 +1,40 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule benzene + +XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2 +XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5 +XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9 +XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10 +XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5 +XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11 +XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12 +XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5 +XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3 +XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4 +XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6 +XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/cnt-hexagonal-class1.car b/tools/msi2lmp/test/cnt-hexagonal-class1.car new file mode 100644 index 0000000000..f409efeb76 --- /dev/null +++ b/tools/msi2lmp/test/cnt-hexagonal-class1.car @@ -0,0 +1,611 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Thu Mar 06 14:59:32 2014 +PBC 13.0133 13.0133 52.5984 90.0000 90.0000 120.0000 (P1) +C1 7.315741288 8.253422122 1.125020992 XXXX 1 cp C 0.000 +C2 6.757289366 8.963888991 2.228078696 XXXX 1 cp C 0.000 +C3 5.205142462 10.056483794 0.660575642 XXXX 1 cp C 0.000 +C4 5.653718355 9.829908548 1.995856021 XXXX 1 cp C 0.000 +C5 4.830847159 10.203425238 3.098913726 XXXX 1 cp C 0.000 +C6 7.084020926 8.582047190 3.563359075 XXXX 1 cp C 0.000 +C7 6.468444196 9.243633927 4.666416779 XXXX 1 cp C 0.000 +C8 6.825785569 8.890273182 6.001697158 XXXX 1 cp C 0.000 +C9 6.157344892 9.498400457 7.104754862 XXXX 1 cp C 0.000 +C10 7.421149643 8.082165673 8.672257916 XXXX 1 cp C 0.000 +C11 7.203300164 8.420145504 11.110595999 XXXX 1 cp C 0.000 +C12 3.853186551 10.430748491 0.428352968 XXXX 1 cp C 0.000 +C13 2.949938599 10.458584802 1.531410672 XXXX 1 cp C 0.000 +C14 3.452459449 10.464013360 2.866691051 XXXX 1 cp C 0.000 +C15 2.550023628 10.416670875 3.969748755 XXXX 1 cp C 0.000 +C16 5.296704650 10.014921997 4.434194105 XXXX 1 cp C 0.000 +C17 4.445632740 10.318744852 5.537251809 XXXX 1 cp C 0.000 +C18 4.925547286 10.169618385 6.872532188 XXXX 1 cp C 0.000 +C19 4.052165559 10.401644422 7.975589892 XXXX 1 cp C 0.000 +C20 6.542822654 9.175966637 8.440035241 XXXX 1 cp C 0.000 +C21 5.826144802 9.726425153 9.543092946 XXXX 1 cp C 0.000 +C22 6.237090778 9.437150062 10.878373325 XXXX 1 cp C 0.000 +C23 5.477136406 9.926129688 11.981431029 XXXX 1 cp C 0.000 +C24 6.958110070 8.738846899 13.548934082 XXXX 1 cp C 0.000 +C25 7.260387938 8.337368675 14.884214461 XXXX 1 cp C 0.000 +C26 6.687276502 9.036063891 15.987272166 XXXX 1 cp C 0.000 +C27 -0.640119683 8.498605985 0.834742648 XXXX 1 cp C 0.000 +C28 1.577501988 10.168280482 1.299187998 XXXX 1 cp C 0.000 +C29 0.762891824 9.777074650 2.402245702 XXXX 1 cp C 0.000 +C30 1.206468378 10.013287508 3.737526081 XXXX 1 cp C 0.000 +C31 0.427196446 9.555721143 4.840583785 XXXX 1 cp C 0.000 +C32 3.050354070 10.463852676 5.305029134 XXXX 1 cp C 0.000 +C33 2.154976803 10.341659087 6.408086839 XXXX 1 cp C 0.000 +C34 2.649653682 10.430267551 7.743367218 XXXX 1 cp C 0.000 +C35 1.767532537 10.234068649 8.846424922 XXXX 1 cp C 0.000 +C36 4.542815316 10.292926945 9.310870271 XXXX 1 cp C 0.000 +C37 3.653169092 10.451550141 10.413927975 XXXX 1 cp C 0.000 +C38 4.151157911 10.383994167 11.749208354 XXXX 1 cp C 0.000 +C39 3.251405088 10.468116573 12.852266059 XXXX 1 cp C 0.000 +C40 5.910706135 9.672015611 13.316711408 XXXX 1 cp C 0.000 +C41 5.112735449 10.096131759 14.419769112 XXXX 1 cp C 0.000 +C42 5.565927874 9.878937609 15.755049491 XXXX 1 cp C 0.000 +C43 4.735464219 10.235254657 16.858107195 XXXX 1 cp C 0.000 +C44 7.021881092 8.661101970 17.322552545 XXXX 1 cp C 0.000 +C45 6.392674101 9.309739222 18.425610249 XXXX 1 cp C 0.000 +C46 6.757289366 8.963888991 19.760890628 XXXX 1 cp C 0.000 +C47 6.076342027 9.557978583 20.863948332 XXXX 1 cp C 0.000 +C48 7.369336256 8.168342179 22.431451386 XXXX 1 cp C 0.000 +C49 7.144502677 8.501716778 24.869789469 XXXX 1 cp C 0.000 +C50 -1.298487596 7.259892725 0.602519974 XXXX 1 cp C 0.000 +C51 -1.521415781 6.384144618 1.705577678 XXXX 1 cp C 0.000 +C52 -0.321713217 8.887416988 2.170023027 XXXX 1 cp C 0.000 +C53 -0.864686753 8.165051802 3.273080732 XXXX 1 cp C 0.000 +C54 -0.579702153 8.578984709 4.608361111 XXXX 1 cp C 0.000 +C55 -1.060749944 7.813984876 5.711418815 XXXX 1 cp C 0.000 +C56 0.849602653 9.827988788 6.175864164 XXXX 1 cp C 0.000 +C57 0.111062869 9.307229044 7.278921868 XXXX 1 cp C 0.000 +C58 0.509374944 9.613666909 8.614202247 XXXX 1 cp C 0.000 +C59 -0.183320712 9.033318350 9.717259952 XXXX 1 cp C 0.000 +C60 2.253131828 10.363490451 10.181705301 XXXX 1 cp C 0.000 +C61 1.390372617 10.094644275 11.284763005 XXXX 1 cp C 0.000 +C62 1.863533128 10.263983591 12.620043384 XXXX 1 cp C 0.000 +C63 1.026107644 9.924351024 13.723101088 XXXX 1 cp C 0.000 +C64 3.753286021 10.442189707 14.187546438 XXXX 1 cp C 0.000 +C65 2.849654452 10.451229051 15.290604142 XXXX 1 cp C 0.000 +C66 3.351953611 10.467110751 16.625884521 XXXX 1 cp C 0.000 +C67 2.450697997 10.401004464 17.728942225 XXXX 1 cp C 0.000 +C68 5.205142462 10.056483794 18.193387574 XXXX 1 cp C 0.000 +C69 4.347934088 10.342535409 19.296445279 XXXX 1 cp C 0.000 +C70 4.830847159 10.203425238 20.631725658 XXXX 1 cp C 0.000 +C71 3.952827440 10.417231446 21.734783362 XXXX 1 cp C 0.000 +C72 6.468444196 9.243633927 22.199228711 XXXX 1 cp C 0.000 +C73 5.740469847 9.779063726 23.302286415 XXXX 1 cp C 0.000 +C74 6.157344892 9.498400457 24.637566794 XXXX 1 cp C 0.000 +C75 5.387382381 9.971464358 25.740624499 XXXX 1 cp C 0.000 +C76 7.421149643 8.082165673 26.205069848 XXXX 1 cp C 0.000 +C77 6.892735463 8.815248326 27.308127552 XXXX 1 cp C 0.000 +C78 7.203300164 8.420145504 28.643407931 XXXX 1 cp C 0.000 +C79 6.615777283 9.106766641 29.746465635 XXXX 1 cp C 0.000 +C80 -1.441698304 4.487682507 0.138074625 XXXX 1 cp C 0.000 +C81 -1.535447819 4.981410876 1.473355003 XXXX 1 cp C 0.000 +C82 -1.330083323 4.101378407 2.576412708 XXXX 1 cp C 0.000 +C83 -1.417808139 6.875898754 3.040858057 XXXX 1 cp C 0.000 +C84 -1.567168263 5.984650598 4.143915761 XXXX 1 cp C 0.000 +C85 -1.504796242 6.483315220 5.479196140 XXXX 1 cp C 0.000 +C86 -1.579554475 5.582736001 6.582253845 XXXX 1 cp C 0.000 +C87 -0.811159799 8.250174552 7.046699194 XXXX 1 cp C 0.000 +C88 -1.226952159 7.447835200 8.149756898 XXXX 1 cp C 0.000 +C89 -1.014484066 7.903262454 9.485037277 XXXX 1 cp C 0.000 +C90 -1.362142989 7.069137166 10.588094981 XXXX 1 cp C 0.000 +C91 0.188140218 9.371805352 11.052540331 XXXX 1 cp C 0.000 +C92 -0.453916653 8.735884998 12.155598035 XXXX 1 cp C 0.000 +C93 -0.111878022 9.104078220 13.490878414 XXXX 1 cp C 0.000 +C94 -0.698851958 8.416987745 14.593936118 XXXX 1 cp C 0.000 +C95 1.483554284 10.132435732 15.058381467 XXXX 1 cp C 0.000 +C96 0.677258967 9.724367620 16.161439172 XXXX 1 cp C 0.000 +C97 1.115825408 9.969757412 17.496719551 XXXX 1 cp C 0.000 +C98 0.346241223 9.496078297 18.599777255 XXXX 1 cp C 0.000 +C99 2.949938599 10.458584802 19.064222604 XXXX 1 cp C 0.000 +C100 2.057297196 10.317790455 20.167280308 XXXX 1 cp C 0.000 +C101 2.550023628 10.416670875 21.502560687 XXXX 1 cp C 0.000 +C102 1.672175066 10.202163009 22.605618392 XXXX 1 cp C 0.000 +C103 4.445632740 10.318744852 23.070063741 XXXX 1 cp C 0.000 +C104 3.552879098 10.458825742 24.173121445 XXXX 1 cp C 0.000 +C105 4.052165559 10.401644422 25.508401824 XXXX 1 cp C 0.000 +C106 3.150857400 10.467030392 26.611459528 XXXX 1 cp C 0.000 +C107 5.826144802 9.726425153 27.075904878 XXXX 1 cp C 0.000 +C108 5.019523608 10.133848731 28.178962582 XXXX 1 cp C 0.000 +C109 5.477136406 9.926129688 29.514242961 XXXX 1 cp C 0.000 +C110 4.639439750 10.265092864 30.617300665 XXXX 1 cp C 0.000 +C111 6.958110070 8.738846899 31.081746014 XXXX 1 cp C 0.000 +C112 6.315545167 9.374253909 32.184803719 XXXX 1 cp C 0.000 +C113 6.687276502 9.036063891 33.520084098 XXXX 1 cp C 0.000 +C114 5.994117244 9.615858652 34.623141802 XXXX 1 cp C 0.000 +C115 7.315741288 8.253422122 36.190644855 XXXX 1 cp C 0.000 +C116 7.084020926 8.582047190 38.628982939 XXXX 1 cp C 0.000 +C117 -0.386062545 2.454639756 1.008909654 XXXX 1 cp C 0.000 +C118 -0.696627246 2.849742579 2.344190033 XXXX 1 cp C 0.000 +C119 -0.109104364 2.163121441 3.447247738 XXXX 1 cp C 0.000 +C120 -1.464549539 4.585605121 3.911693087 XXXX 1 cp C 0.000 +C121 -1.186743111 3.725689247 5.014750791 XXXX 1 cp C 0.000 +C122 -1.360995287 4.197062616 6.350031170 XXXX 1 cp C 0.000 +C123 -1.012669830 3.363215449 7.453088874 XXXX 1 cp C 0.000 +C124 -1.558849796 6.084859482 7.917534224 XXXX 1 cp C 0.000 +C125 -1.558488680 5.181182774 9.020591928 XXXX 1 cp C 0.000 +C126 -1.579594657 5.683289547 10.355872307 XXXX 1 cp C 0.000 +C127 -1.504116692 4.782770364 11.458930011 XXXX 1 cp C 0.000 +C128 -1.188267597 7.540649649 11.923375360 XXXX 1 cp C 0.000 +C129 -1.465386679 6.680512022 13.026433065 XXXX 1 cp C 0.000 +C130 -1.331307508 7.164846049 14.361713444 XXXX 1 cp C 0.000 +C131 -1.535968603 6.284649731 15.464771148 XXXX 1 cp C 0.000 +C132 -0.388603129 8.812338649 15.929216497 XXXX 1 cp C 0.000 +C133 -0.916431250 8.078833914 17.032274201 XXXX 1 cp C 0.000 +C134 -0.640119683 8.498605985 18.367554580 XXXX 1 cp C 0.000 +C135 -1.105148501 7.723764117 19.470612285 XXXX 1 cp C 0.000 +C136 0.762891824 9.777074650 19.935057634 XXXX 1 cp C 0.000 +C137 0.035345631 9.241063214 21.038115338 XXXX 1 cp C 0.000 +C138 0.427196446 9.555721143 22.373395717 XXXX 1 cp C 0.000 +C139 -0.253275871 8.961087518 23.476453421 XXXX 1 cp C 0.000 +C140 2.154976803 10.341659087 23.940898771 XXXX 1 cp C 0.000 +C141 1.297997320 10.054922470 25.043956475 XXXX 1 cp C 0.000 +C142 1.767532537 10.234068649 26.379236854 XXXX 1 cp C 0.000 +C143 0.937353920 9.877087996 27.482294558 XXXX 1 cp C 0.000 +C144 3.653169092 10.451550141 27.946739907 XXXX 1 cp C 0.000 +C145 2.749545036 10.441788605 29.049797612 XXXX 1 cp C 0.000 +C146 3.251405088 10.468116573 30.385077991 XXXX 1 cp C 0.000 +C147 2.351719783 10.383275098 31.488135695 XXXX 1 cp C 0.000 +C148 5.112735449 10.096131759 31.952581044 XXXX 1 cp C 0.000 +C149 4.249761647 10.364288319 33.055638748 XXXX 1 cp C 0.000 +C150 4.735464219 10.235254657 34.390919127 XXXX 1 cp C 0.000 +C151 3.853186551 10.430748491 35.493976832 XXXX 1 cp C 0.000 +C152 6.392674101 9.309739222 35.958422181 XXXX 1 cp C 0.000 +C153 5.653718355 9.829908548 37.061479885 XXXX 1 cp C 0.000 +C154 6.076342027 9.557978583 38.396760264 XXXX 1 cp C 0.000 +C155 5.296704650 10.014921997 39.499817968 XXXX 1 cp C 0.000 +C156 7.369336256 8.168342179 39.964263318 XXXX 1 cp C 0.000 +C157 6.825785569 8.890273182 41.067321022 XXXX 1 cp C 0.000 +C158 7.144502677 8.501716778 42.402601401 XXXX 1 cp C 0.000 +C159 6.542822654 9.175966637 43.505659105 XXXX 1 cp C 0.000 +C160 3.355815518 0.802857691 0.312241631 XXXX 1 cp C 0.000 +C161 0.680528117 1.543462929 0.776686980 XXXX 1 cp C 0.000 +C162 1.487149310 1.136039351 1.879744684 XXXX 1 cp C 0.000 +C163 1.029536513 1.343758395 3.215025063 XXXX 1 cp C 0.000 +C164 1.867233168 1.004795218 4.318082767 XXXX 1 cp C 0.000 +C165 -0.451437152 2.531041183 4.782528116 XXXX 1 cp C 0.000 +C166 0.191127751 1.895634174 5.885585821 XXXX 1 cp C 0.000 +C167 -0.180603584 2.233824191 7.220866200 XXXX 1 cp C 0.000 +C168 0.512555674 1.654029430 8.323923904 XXXX 1 cp C 0.000 +C169 -1.225501839 3.818472749 8.788369253 XXXX 1 cp C 0.000 +C170 -0.809068370 3.016465961 9.891426958 XXXX 1 cp C 0.000 +C171 -1.059007045 3.452456021 11.226707336 XXXX 1 cp C 0.000 +C172 -0.577348008 2.687840893 12.329765041 XXXX 1 cp C 0.000 +C173 -1.566887233 5.281384978 12.794210390 XXXX 1 cp C 0.000 +C174 -1.416814858 4.390256477 13.897268094 XXXX 1 cp C 0.000 +C175 -1.520815484 4.881927651 15.232548473 XXXX 1 cp C 0.000 +C176 -1.297187460 4.006357991 16.335606178 XXXX 1 cp C 0.000 +C177 -1.442613713 6.778452868 16.800051527 XXXX 1 cp C 0.000 +C178 -1.573400210 5.884290347 17.903109231 XXXX 1 cp C 0.000 +C179 -1.521415781 6.384144618 19.238389610 XXXX 1 cp C 0.000 +C180 -1.577422411 5.482205053 20.341447314 XXXX 1 cp C 0.000 +C181 -0.864686753 8.165051802 20.805892664 XXXX 1 cp C 0.000 +C182 -1.263697460 7.354236054 21.908950368 XXXX 1 cp C 0.000 +C183 -1.060749944 7.813984876 23.244230747 XXXX 1 cp C 0.000 +C184 -1.390980694 6.972807502 24.347288451 XXXX 1 cp C 0.000 +C185 0.111062869 9.307229044 24.811733800 XXXX 1 cp C 0.000 +C186 -0.517625520 8.658089127 25.914791505 XXXX 1 cp C 0.000 +C187 -0.183320712 9.033318350 27.250071884 XXXX 1 cp C 0.000 +C188 -0.755873557 8.334165318 28.353129588 XXXX 1 cp C 0.000 +C189 1.390372617 10.094644275 28.817574937 XXXX 1 cp C 0.000 +C190 0.592741145 9.669890513 29.920632641 XXXX 1 cp C 0.000 +C191 1.026107644 9.924351024 31.255913020 XXXX 1 cp C 0.000 +C192 0.266544315 9.434764187 32.358970725 XXXX 1 cp C 0.000 +C193 2.849654452 10.451229051 32.823416074 XXXX 1 cp C 0.000 +C194 1.960135286 10.291894887 33.926473778 XXXX 1 cp C 0.000 +C195 2.450697997 10.401004464 35.261754157 XXXX 1 cp C 0.000 +C196 1.577501988 10.168280482 36.364811861 XXXX 1 cp C 0.000 +C197 4.347934088 10.342535409 36.829257211 XXXX 1 cp C 0.000 +C198 3.452459449 10.464013360 37.932314915 XXXX 1 cp C 0.000 +C199 3.952827440 10.417231446 39.267595294 XXXX 1 cp C 0.000 +C200 3.050354070 10.463852676 40.370652998 XXXX 1 cp C 0.000 +C201 5.740469847 9.779063726 40.835098347 XXXX 1 cp C 0.000 +C202 4.925547286 10.169618385 41.938156052 XXXX 1 cp C 0.000 +C203 5.387382381 9.971464358 43.273436431 XXXX 1 cp C 0.000 +C204 4.542815316 10.292926945 44.376494135 XXXX 1 cp C 0.000 +C205 6.892735463 8.815248326 44.840939484 XXXX 1 cp C 0.000 +C206 6.237090778 9.437150062 45.943997188 XXXX 1 cp C 0.000 +C207 6.615777283 9.106766641 47.279277567 XXXX 1 cp C 0.000 +C208 5.910706135 9.672015611 48.382335272 XXXX 1 cp C 0.000 +C209 7.260387938 8.337368675 49.949838325 XXXX 1 cp C 0.000 +C210 7.021881092 8.661101970 52.388176408 XXXX 1 cp C 0.000 +C211 4.739140381 1.035819433 0.080018956 XXXX 1 cp C 0.000 +C212 5.569318998 1.392800086 1.183076660 XXXX 1 cp C 0.000 +C213 2.853503826 0.818337941 1.647522009 XXXX 1 cp C 0.000 +C214 3.757127882 0.828099478 2.750579714 XXXX 1 cp C 0.000 +C215 3.255267830 0.801771509 4.085860093 XXXX 1 cp C 0.000 +C216 4.154953135 0.886612984 5.188917797 XXXX 1 cp C 0.000 +C217 1.393937470 1.173756323 5.653363146 XXXX 1 cp C 0.000 +C218 2.256911271 0.905599763 6.756420851 XXXX 1 cp C 0.000 +C219 1.771208700 1.034633426 8.091701229 XXXX 1 cp C 0.000 +C220 2.653486367 0.839139591 9.194758934 XXXX 1 cp C 0.000 +C221 0.113998817 1.960148860 9.659204283 XXXX 1 cp C 0.000 +C222 0.852954563 1.439979535 10.762261987 XXXX 1 cp C 0.000 +C223 0.430330891 1.711909499 12.097542366 XXXX 1 cp C 0.000 +C224 1.209968268 1.254966086 13.200600071 XXXX 1 cp C 0.000 +C225 -0.862663338 3.101545903 13.665045420 XXXX 1 cp C 0.000 +C226 -0.319112651 2.379614901 14.768103124 XXXX 1 cp C 0.000 +C227 -0.637829759 2.768171305 16.103383503 XXXX 1 cp C 0.000 +C228 -0.036149736 2.093921445 17.206441207 XXXX 1 cp C 0.000 +C229 -1.441698304 4.487682507 17.670886556 XXXX 1 cp C 0.000 +C230 -1.146062526 3.633732152 18.773944261 XXXX 1 cp C 0.000 +C231 -1.330083323 4.101378407 20.109224640 XXXX 1 cp C 0.000 +C232 -0.964486105 3.274958178 21.212282344 XXXX 1 cp C 0.000 +C233 -1.567168263 5.984650598 21.676727693 XXXX 1 cp C 0.000 +C234 -1.548007363 5.081176978 22.779785398 XXXX 1 cp C 0.000 +C235 -1.579554475 5.582736001 24.115065776 XXXX 1 cp C 0.000 +C236 -1.485358670 4.683981934 25.218123481 XXXX 1 cp C 0.000 +C237 -1.226952159 7.447835200 25.682568830 XXXX 1 cp C 0.000 +C238 -1.486117180 6.582118610 26.785626534 XXXX 1 cp C 0.000 +C239 -1.362142989 7.069137166 28.120906913 XXXX 1 cp C 0.000 +C240 -1.548448408 6.184873623 29.223964618 XXXX 1 cp C 0.000 +C241 -0.453916653 8.735884998 29.688409967 XXXX 1 cp C 0.000 +C242 -0.966370893 7.991558205 30.791467671 XXXX 1 cp C 0.000 +C243 -0.698851958 8.416987745 32.126748050 XXXX 1 cp C 0.000 +C244 -1.147660519 7.632639227 33.229805754 XXXX 1 cp C 0.000 +C245 0.677258967 9.724367620 33.694251104 XXXX 1 cp C 0.000 +C246 -0.038978723 9.173336501 34.797308808 XXXX 1 cp C 0.000 +C247 0.346241223 9.496078297 36.132589187 XXXX 1 cp C 0.000 +C248 -0.321713217 8.887416988 37.235646891 XXXX 1 cp C 0.000 +C249 2.057297196 10.317790455 37.700092240 XXXX 1 cp C 0.000 +C250 1.206468378 10.013287508 38.803149945 XXXX 1 cp C 0.000 +C251 1.672175066 10.202163009 40.138430324 XXXX 1 cp C 0.000 +C252 0.849602653 9.827988788 41.241488028 XXXX 1 cp C 0.000 +C253 3.552879098 10.458825742 41.705933377 XXXX 1 cp C 0.000 +C254 2.649653682 10.430267551 42.808991081 XXXX 1 cp C 0.000 +C255 3.150857400 10.467030392 44.144271460 XXXX 1 cp C 0.000 +C256 2.253131828 10.363490451 45.247329165 XXXX 1 cp C 0.000 +C257 5.019523608 10.133848731 45.711774514 XXXX 1 cp C 0.000 +C258 4.151157911 10.383994167 46.814832218 XXXX 1 cp C 0.000 +C259 4.639439750 10.265092864 48.150112597 XXXX 1 cp C 0.000 +C260 3.753286021 10.442189707 49.253170301 XXXX 1 cp C 0.000 +C261 6.315545167 9.374253909 49.717615651 XXXX 1 cp C 0.000 +C262 5.565927874 9.878937609 50.820673355 XXXX 1 cp C 0.000 +C263 5.994117244 9.615858652 52.155953734 XXXX 1 cp C 0.000 +C264 6.689993630 2.236569732 0.950853986 XXXX 1 cp C 0.000 +C265 7.262546475 2.935722764 2.053911690 XXXX 1 cp C 0.000 +C266 5.116300301 1.175243807 2.518357039 XXXX 1 cp C 0.000 +C267 5.913931773 1.599997569 3.621414743 XXXX 1 cp C 0.000 +C268 5.480565274 1.345537058 4.956695122 XXXX 1 cp C 0.000 +C269 6.240128603 1.835123895 6.059752827 XXXX 1 cp C 0.000 +C270 3.657018466 0.818659032 6.524198176 XXXX 1 cp C 0.000 +C271 4.546537632 0.977993195 7.627255880 XXXX 1 cp C 0.000 +C272 4.055974921 0.868883618 8.962536259 XXXX 1 cp C 0.000 +C273 4.929170930 1.101607601 10.065593964 XXXX 1 cp C 0.000 +C274 2.158738830 0.927352673 10.530039313 XXXX 1 cp C 0.000 +C275 3.054213469 0.805874722 11.633097017 XXXX 1 cp C 0.000 +C276 2.553845478 0.852656636 12.968377396 XXXX 1 cp C 0.000 +C277 3.456318848 0.806035406 14.071435100 XXXX 1 cp C 0.000 +C278 0.766203071 1.490824356 14.535880449 XXXX 1 cp C 0.000 +C279 1.581125632 1.100269697 15.638938154 XXXX 1 cp C 0.000 +C280 1.119290537 1.298423724 16.974218533 XXXX 1 cp C 0.000 +C281 1.963857602 0.976961137 18.077276237 XXXX 1 cp C 0.000 +C282 -0.386062545 2.454639756 18.541721586 XXXX 1 cp C 0.000 +C283 0.269582140 1.832738021 19.644779291 XXXX 1 cp C 0.000 +C284 -0.109104364 2.163121441 20.980059669 XXXX 1 cp C 0.000 +C285 0.595966783 1.597872471 22.083117374 XXXX 1 cp C 0.000 +C286 -1.186743111 3.725689247 22.547562723 XXXX 1 cp C 0.000 +C287 -0.753715020 2.932519407 23.650620427 XXXX 1 cp C 0.000 +C288 -1.012669830 3.363215449 24.985900806 XXXX 1 cp C 0.000 +C289 -0.515208174 2.608786113 26.088958511 XXXX 1 cp C 0.000 +C290 -1.558488680 5.181182774 26.553403860 XXXX 1 cp C 0.000 +C291 -1.389909970 4.293369201 27.656461564 XXXX 1 cp C 0.000 +C292 -1.504116692 4.782770364 28.991741943 XXXX 1 cp C 0.000 +C293 -1.262321934 3.912042497 30.094799647 XXXX 1 cp C 0.000 +C294 -1.465386679 6.680512022 30.559244997 XXXX 1 cp C 0.000 +C295 -1.577542939 5.783822167 31.662302701 XXXX 1 cp C 0.000 +C296 -1.535968603 6.284649731 32.997583080 XXXX 1 cp C 0.000 +C297 -1.573199388 5.381740217 34.100640784 XXXX 1 cp C 0.000 +C298 -0.916431250 8.078833914 34.565086133 XXXX 1 cp C 0.000 +C299 -1.298487596 7.259892725 35.668143838 XXXX 1 cp C 0.000 +C300 -1.105148501 7.723764117 37.003424217 XXXX 1 cp C 0.000 +C301 -1.417808139 6.875898754 38.106481921 XXXX 1 cp C 0.000 +C302 0.035345631 9.241063214 38.570927270 XXXX 1 cp C 0.000 +C303 -0.579702153 8.578984709 39.673984974 XXXX 1 cp C 0.000 +C304 -0.253275871 8.961087518 41.009265353 XXXX 1 cp C 0.000 +C305 -0.811159799 8.250174552 42.112323058 XXXX 1 cp C 0.000 +C306 1.297997320 10.054922470 42.576768407 XXXX 1 cp C 0.000 +C307 0.509374944 9.613666909 43.679826111 XXXX 1 cp C 0.000 +C308 0.937353920 9.877087996 45.015106490 XXXX 1 cp C 0.000 +C309 0.188140218 9.371805352 46.118164194 XXXX 1 cp C 0.000 +C310 2.749545036 10.441788605 46.582609544 XXXX 1 cp C 0.000 +C311 1.863533128 10.263983591 47.685667248 XXXX 1 cp C 0.000 +C312 2.351719783 10.383275098 49.020947627 XXXX 1 cp C 0.000 +C313 1.483554284 10.132435732 50.124005331 XXXX 1 cp C 0.000 +C314 4.249761647 10.364288319 50.588450680 XXXX 1 cp C 0.000 +C315 3.351953611 10.467110751 51.691508385 XXXX 1 cp C 0.000 +C316 7.992790098 4.687769472 0.486408636 XXXX 1 cp C 0.000 +C317 7.868815907 4.200750916 1.821689015 XXXX 1 cp C 0.000 +C318 8.055121326 5.085014459 2.924746720 XXXX 1 cp C 0.000 +C319 6.960589571 2.534003084 3.389192069 XXXX 1 cp C 0.000 +C320 7.473043811 3.278329877 4.492249773 XXXX 1 cp C 0.000 +C321 7.205524876 2.852900337 5.827530152 XXXX 1 cp C 0.000 +C322 7.654333437 3.637248855 6.930587856 XXXX 1 cp C 0.000 +C323 5.829413951 1.545520462 7.395033206 XXXX 1 cp C 0.000 +C324 6.545651641 2.096551581 8.498090910 XXXX 1 cp C 0.000 +C325 6.160431695 1.773809785 9.833371289 XXXX 1 cp C 0.000 +C326 6.828386135 2.382471094 10.936428993 XXXX 1 cp C 0.000 +C327 4.449375722 0.952097627 11.400874342 XXXX 1 cp C 0.000 +C328 5.300204540 1.256600574 12.503932047 XXXX 1 cp C 0.000 +C329 4.834497852 1.067725073 13.839212426 XXXX 1 cp C 0.000 +C330 5.657070265 1.441899295 14.942270130 XXXX 1 cp C 0.000 +C331 2.953793820 0.811062340 15.406715479 XXXX 1 cp C 0.000 +C332 3.857019236 0.839620532 16.509773184 XXXX 1 cp C 0.000 +C333 3.355815518 0.802857691 17.845053562 XXXX 1 cp C 0.000 +C334 4.253541090 0.906397631 18.948111267 XXXX 1 cp C 0.000 +C335 1.487149310 1.136039351 19.412556616 XXXX 1 cp C 0.000 +C336 2.355515007 0.885893915 20.515614320 XXXX 1 cp C 0.000 +C337 1.867233168 1.004795218 21.850894699 XXXX 1 cp C 0.000 +C338 2.753386897 0.827698375 22.953952404 XXXX 1 cp C 0.000 +C339 0.191127751 1.895634174 23.418397753 XXXX 1 cp C 0.000 +C340 0.940745044 1.390950474 24.521455457 XXXX 1 cp C 0.000 +C341 0.512555674 1.654029430 25.856735836 XXXX 1 cp C 0.000 +C342 1.301530456 1.213404289 26.959793540 XXXX 1 cp C 0.000 +C343 -0.809068370 3.016465961 27.424238889 XXXX 1 cp C 0.000 +C344 -0.250616448 2.305999091 28.527296594 XXXX 1 cp C 0.000 +C345 -0.577348008 2.687840893 29.862576973 XXXX 1 cp C 0.000 +C346 0.038228722 2.026254155 30.965634677 XXXX 1 cp C 0.000 +C347 -1.416814858 4.390256477 31.430080026 XXXX 1 cp C 0.000 +C348 -1.103477693 3.542641267 32.533137731 XXXX 1 cp C 0.000 +C349 -1.297187460 4.006357991 33.868418109 XXXX 1 cp C 0.000 +C350 -0.914476725 3.187722409 34.971475814 XXXX 1 cp C 0.000 +C351 -1.573400210 5.884290347 35.435921163 XXXX 1 cp C 0.000 +C352 -1.535447819 4.981410876 36.538978867 XXXX 1 cp C 0.000 +C353 -1.577422411 5.482205053 37.874259246 XXXX 1 cp C 0.000 +C354 -1.464549539 4.585605121 38.977316951 XXXX 1 cp C 0.000 +C355 -1.263697460 7.354236054 39.441762300 XXXX 1 cp C 0.000 +C356 -1.504796242 6.483315220 40.544820004 XXXX 1 cp C 0.000 +C357 -1.390980694 6.972807502 41.880100383 XXXX 1 cp C 0.000 +C358 -1.558849796 6.084859482 42.983158087 XXXX 1 cp C 0.000 +C359 -0.517625520 8.658089127 43.447603437 XXXX 1 cp C 0.000 +C360 -1.014484066 7.903262454 44.550661141 XXXX 1 cp C 0.000 +C361 -0.755873557 8.334165318 45.885941520 XXXX 1 cp C 0.000 +C362 -1.188267597 7.540649649 46.988999224 XXXX 1 cp C 0.000 +C363 0.592741145 9.669890513 47.453444573 XXXX 1 cp C 0.000 +C364 -0.111878022 9.104078220 48.556502278 XXXX 1 cp C 0.000 +C365 0.266544315 9.434764187 49.891782657 XXXX 1 cp C 0.000 +C366 -0.388603129 8.812338649 50.994840361 XXXX 1 cp C 0.000 +C367 1.960135286 10.291894887 51.459285710 XXXX 1 cp C 0.000 +C368 1.115825408 9.969757412 52.562343414 XXXX 1 cp C 0.000 +C369 8.065161598 6.088705308 0.254185962 XXXX 1 cp C 0.000 +C370 7.896582888 6.976518881 1.357243666 XXXX 1 cp C 0.000 +C371 8.010789610 6.487117718 2.692524045 XXXX 1 cp C 0.000 +C372 7.768994852 7.357845585 3.795581749 XXXX 1 cp C 0.000 +C373 7.972059597 4.589376060 4.260027099 XXXX 1 cp C 0.000 +C374 8.084215857 5.486065915 5.363084803 XXXX 1 cp C 0.000 +C375 8.042641521 4.985238351 6.698365182 XXXX 1 cp C 0.000 +C376 8.079872306 5.888147866 7.801422886 XXXX 1 cp C 0.000 +C377 7.423104168 3.191054168 8.265868235 XXXX 1 cp C 0.000 +C378 7.805160514 4.009995357 9.368925940 XXXX 1 cp C 0.000 +C379 7.611821419 3.546123965 10.704206319 XXXX 1 cp C 0.000 +C380 7.924481057 4.393989328 11.807264023 XXXX 1 cp C 0.000 +C381 6.471327287 2.028824868 12.271709372 XXXX 1 cp C 0.000 +C382 7.086375071 2.690903373 13.374767076 XXXX 1 cp C 0.000 +C383 6.759948789 2.308800565 14.710047455 XXXX 1 cp C 0.000 +C384 7.317832717 3.019713530 15.813105160 XXXX 1 cp C 0.000 +C385 5.208675598 1.214965613 16.277550509 XXXX 1 cp C 0.000 +C386 5.997297974 1.656221173 17.380608213 XXXX 1 cp C 0.000 +C387 5.569318998 1.392800086 18.715888592 XXXX 1 cp C 0.000 +C388 6.318532700 1.898082730 19.818946296 XXXX 1 cp C 0.000 +C389 3.757127882 0.828099478 20.283391646 XXXX 1 cp C 0.000 +C390 4.643139790 1.005904491 21.386449350 XXXX 1 cp C 0.000 +C391 4.154953135 0.886612984 22.721729729 XXXX 1 cp C 0.000 +C392 5.023118634 1.137452350 23.824787433 XXXX 1 cp C 0.000 +C393 2.256911271 0.905599763 24.289232782 XXXX 1 cp C 0.000 +C394 3.154719307 0.802777331 25.392290487 XXXX 1 cp C 0.000 +C395 2.653486367 0.839139591 26.727570866 XXXX 1 cp C 0.000 +C396 3.556734319 0.811303280 27.830628570 XXXX 1 cp C 0.000 +C397 0.852954563 1.439979535 28.295073919 XXXX 1 cp C 0.000 +C398 1.675825759 1.066462844 29.398131624 XXXX 1 cp C 0.000 +C399 1.209968268 1.254966086 30.733412002 XXXX 1 cp C 0.000 +C400 2.061040178 0.951143231 31.836469707 XXXX 1 cp C 0.000 +C401 -0.319112651 2.379614901 32.300915056 XXXX 1 cp C 0.000 +C402 0.349328026 1.771487625 33.403972760 XXXX 1 cp C 0.000 +C403 -0.036149736 2.093921445 34.739253139 XXXX 1 cp C 0.000 +C404 0.680528117 1.543462929 35.842310844 XXXX 1 cp C 0.000 +C405 -1.146062526 3.633732152 36.306756193 XXXX 1 cp C 0.000 +C406 -0.696627246 2.849742579 37.409813897 XXXX 1 cp C 0.000 +C407 -0.964486105 3.274958178 38.745094276 XXXX 1 cp C 0.000 +C408 -0.451437152 2.531041183 39.848151980 XXXX 1 cp C 0.000 +C409 -1.548007363 5.081176978 40.312597329 XXXX 1 cp C 0.000 +C410 -1.360995287 4.197062616 41.415655034 XXXX 1 cp C 0.000 +C411 -1.485358670 4.683981934 42.750935413 XXXX 1 cp C 0.000 +C412 -1.225501839 3.818472749 43.853993117 XXXX 1 cp C 0.000 +C413 -1.486117180 6.582118610 44.318438466 XXXX 1 cp C 0.000 +C414 -1.579594657 5.683289547 45.421496171 XXXX 1 cp C 0.000 +C415 -1.548448408 6.184873623 46.756776550 XXXX 1 cp C 0.000 +C416 -1.566887233 5.281384978 47.859834254 XXXX 1 cp C 0.000 +C417 -0.966370893 7.991558205 48.324279603 XXXX 1 cp C 0.000 +C418 -1.331307508 7.164846049 49.427337307 XXXX 1 cp C 0.000 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2.935722764 19.586723622 XXXX 1 cp C 0.000 +C436 7.694940515 3.729238433 20.689781326 XXXX 1 cp C 0.000 +C437 5.913931773 1.599997569 21.154226675 XXXX 1 cp C 0.000 +C438 6.618550940 2.165809862 22.257284380 XXXX 1 cp C 0.000 +C439 6.240128603 1.835123895 23.592564759 XXXX 1 cp C 0.000 +C440 6.895276047 2.457549433 24.695622463 XXXX 1 cp C 0.000 +C441 4.546537632 0.977993195 25.160067812 XXXX 1 cp C 0.000 +C442 5.390847510 1.300130670 26.263125517 XXXX 1 cp C 0.000 +C443 4.929170930 1.101607601 27.598405895 XXXX 1 cp C 0.000 +C444 5.743781094 1.492813433 28.701463600 XXXX 1 cp C 0.000 +C445 3.054213469 0.805874722 29.165908949 XXXX 1 cp C 0.000 +C446 3.956649290 0.853217207 30.268966653 XXXX 1 cp C 0.000 +C447 3.456318848 0.806035406 31.604247032 XXXX 1 cp C 0.000 +C448 4.351696115 0.928228995 32.707304737 XXXX 1 cp C 0.000 +C449 1.581125632 1.100269697 33.171750086 XXXX 1 cp C 0.000 +C450 2.454507359 0.868243660 34.274807790 XXXX 1 cp C 0.000 +C451 1.963857602 0.976961137 35.610088169 XXXX 1 cp C 0.000 +C452 2.853503826 0.818337941 36.713145873 XXXX 1 cp C 0.000 +C453 0.269582140 1.832738021 37.177591222 XXXX 1 cp C 0.000 +C454 1.029536513 1.343758395 38.280648927 XXXX 1 cp C 0.000 +C455 0.595966783 1.597872471 39.615929306 XXXX 1 cp C 0.000 +C456 1.393937470 1.173756323 40.718987010 XXXX 1 cp C 0.000 +C457 -0.753715020 2.932519407 41.183432359 XXXX 1 cp C 0.000 +C458 -0.180603584 2.233824191 42.286490064 XXXX 1 cp C 0.000 +C459 -0.515208174 2.608786113 43.621770442 XXXX 1 cp C 0.000 +C460 0.113998817 1.960148860 44.724828147 XXXX 1 cp C 0.000 +C461 -1.389909970 4.293369201 45.189273496 XXXX 1 cp C 0.000 +C462 -1.059007045 3.452456021 46.292331200 XXXX 1 cp C 0.000 +C463 -1.262321934 3.912042497 47.627611579 XXXX 1 cp C 0.000 +C464 -0.862663338 3.101545903 48.730669284 XXXX 1 cp C 0.000 +C465 -1.577542939 5.783822167 49.195114633 XXXX 1 cp C 0.000 +C466 -1.520815484 4.881927651 50.298172337 XXXX 1 cp C 0.000 +C467 -1.573199388 5.381740217 51.633452716 XXXX 1 cp C 0.000 +C468 7.652735444 7.636155930 10.007538295 XXXX 1 cp C 0.000 +C469 7.471159023 7.994929905 12.445876378 XXXX 1 cp C 0.000 +C470 8.054680281 6.188711104 14.013379432 XXXX 1 cp C 0.000 +C471 7.867668205 7.072825466 15.116437136 XXXX 1 cp C 0.000 +C472 7.992031588 6.585906148 16.451717515 XXXX 1 cp C 0.000 +C473 7.732174757 7.451415333 17.554775219 XXXX 1 cp C 0.000 +C474 7.992790098 4.687769472 18.019220568 XXXX 1 cp C 0.000 +C475 8.086267575 5.586598535 19.122278273 XXXX 1 cp C 0.000 +C476 8.055121326 5.085014459 20.457558652 XXXX 1 cp C 0.000 +C477 8.073560151 5.988503105 21.560616356 XXXX 1 cp C 0.000 +C478 7.473043811 3.278329877 22.025061705 XXXX 1 cp C 0.000 +C479 7.837980426 4.105042033 23.128119409 XXXX 1 cp C 0.000 +C480 7.654333437 3.637248855 24.463399788 XXXX 1 cp C 0.000 +C481 7.949286631 4.491435214 25.566457493 XXXX 1 cp C 0.000 +C482 6.545651641 2.096551581 26.030902842 XXXX 1 cp C 0.000 +C483 7.146792601 2.771282097 27.133960546 XXXX 1 cp C 0.000 +C484 6.828386135 2.382471094 28.469240925 XXXX 1 cp C 0.000 +C485 7.371359671 3.104836280 29.572298629 XXXX 1 cp C 0.000 +C486 5.300204540 1.256600574 30.036743979 XXXX 1 cp C 0.000 +C487 6.079476472 1.714166939 31.139801683 XXXX 1 cp C 0.000 +C488 5.657070265 1.441899295 32.475082062 XXXX 1 cp C 0.000 +C489 6.395610049 1.962659038 33.578139766 XXXX 1 cp C 0.000 +C490 3.857019236 0.839620532 34.042585115 XXXX 1 cp C 0.000 +C491 4.739140381 1.035819433 35.145642820 XXXX 1 cp C 0.000 +C492 4.253541090 0.906397631 36.480923199 XXXX 1 cp C 0.000 +C493 5.116300301 1.175243807 37.583980903 XXXX 1 cp C 0.000 +C494 2.355515007 0.885893915 38.048426252 XXXX 1 cp C 0.000 +C495 3.255267830 0.801771509 39.151483957 XXXX 1 cp C 0.000 +C496 2.753386897 0.827698375 40.486764335 XXXX 1 cp C 0.000 +C497 3.657018466 0.818659032 41.589822040 XXXX 1 cp C 0.000 +C498 0.940745044 1.390950474 42.054267389 XXXX 1 cp C 0.000 +C499 1.771208700 1.034633426 43.157325093 XXXX 1 cp C 0.000 +C500 1.301530456 1.213404289 44.492605472 XXXX 1 cp C 0.000 +C501 2.158738830 0.927352673 45.595663177 XXXX 1 cp C 0.000 +C502 -0.250616448 2.305999091 46.060108526 XXXX 1 cp C 0.000 +C503 0.430330891 1.711909499 47.163166230 XXXX 1 cp C 0.000 +C504 0.038228722 2.026254155 48.498446609 XXXX 1 cp C 0.000 +C505 0.766203071 1.490824356 49.601504313 XXXX 1 cp C 0.000 +C506 -1.103477693 3.542641267 50.065949662 XXXX 1 cp C 0.000 +C507 -0.637829759 2.768171305 51.169007367 XXXX 1 cp C 0.000 +C508 -0.914476725 3.187722409 52.504287746 XXXX 1 cp C 0.000 +C509 7.896582888 6.976518881 18.890055598 XXXX 1 cp C 0.000 +C510 7.565679963 7.817432061 19.993113302 XXXX 1 cp C 0.000 +C511 7.768994852 7.357845585 21.328393681 XXXX 1 cp C 0.000 +C512 8.084215857 5.486065915 22.895896735 XXXX 1 cp C 0.000 +C513 8.027488402 6.387960431 23.998954439 XXXX 1 cp C 0.000 +C514 8.079872306 5.888147866 25.334234818 XXXX 1 cp C 0.000 +C515 7.948371222 6.782205575 26.437292522 XXXX 1 cp C 0.000 +C516 7.805160514 4.009995357 26.901737872 XXXX 1 cp C 0.000 +C517 8.028088699 4.885743464 28.004795576 XXXX 1 cp C 0.000 +C518 7.924481057 4.393989328 29.340075955 XXXX 1 cp C 0.000 +C519 8.073841181 5.285237484 30.443133659 XXXX 1 cp C 0.000 +C520 7.086375071 2.690903373 30.907579008 XXXX 1 cp C 0.000 +C521 7.567422862 3.455903206 32.010636713 XXXX 1 cp C 0.000 +C522 7.317832717 3.019713530 33.345917092 XXXX 1 cp C 0.000 +C523 7.733625077 3.822052882 34.448974796 XXXX 1 cp C 0.000 +C524 5.997297974 1.656221173 34.913420145 XXXX 1 cp C 0.000 +C525 6.689993630 2.236569732 36.016477849 XXXX 1 cp C 0.000 +C526 6.318532700 1.898082730 37.351758228 XXXX 1 cp C 0.000 +C527 6.960589571 2.534003084 38.454815933 XXXX 1 cp C 0.000 +C528 4.643139790 1.005904491 38.919261282 XXXX 1 cp C 0.000 +C529 5.480565274 1.345537058 40.022318986 XXXX 1 cp C 0.000 +C530 5.023118634 1.137452350 41.357599365 XXXX 1 cp C 0.000 +C531 5.829413951 1.545520462 42.460657069 XXXX 1 cp C 0.000 +C532 3.154719307 0.802777331 42.925102419 XXXX 1 cp C 0.000 +C533 4.055974921 0.868883618 44.028160123 XXXX 1 cp C 0.000 +C534 3.556734319 0.811303280 45.363440502 XXXX 1 cp C 0.000 +C535 4.449375722 0.952097627 46.466498206 XXXX 1 cp C 0.000 +C536 1.675825759 1.066462844 46.930943555 XXXX 1 cp C 0.000 +C537 2.553845478 0.852656636 48.034001260 XXXX 1 cp C 0.000 +C538 2.061040178 0.951143231 49.369281639 XXXX 1 cp C 0.000 +C539 2.953793820 0.811062340 50.472339343 XXXX 1 cp C 0.000 +C540 0.349328026 1.771487625 50.936784692 XXXX 1 cp C 0.000 +C541 1.119290537 1.298423724 52.039842397 XXXX 1 cp C 0.000 +C542 7.610150611 7.727246815 23.766731765 XXXX 1 cp C 0.000 +C543 8.042120737 6.288477206 27.772572901 XXXX 1 cp C 0.000 +C544 7.836756241 7.168509675 28.875630606 XXXX 1 cp C 0.000 +C545 7.971222457 6.684282961 30.210910985 XXXX 1 cp C 0.000 +C546 7.693416029 7.544198835 31.313968689 XXXX 1 cp C 0.000 +C547 8.011469160 4.786572863 31.778414038 XXXX 1 cp C 0.000 +C548 8.086227393 5.687152081 32.881471742 XXXX 1 cp C 0.000 +C549 8.065522714 5.185028600 34.216752121 XXXX 1 cp C 0.000 +C550 8.065161598 6.088705308 35.319809826 XXXX 1 cp C 0.000 +C551 7.521156984 3.366625629 35.784255175 XXXX 1 cp C 0.000 +C552 7.868815907 4.200750916 36.887312879 XXXX 1 cp C 0.000 +C553 7.694940515 3.729238433 38.222593258 XXXX 1 cp C 0.000 +C554 7.972059597 4.589376060 39.325650962 XXXX 1 cp C 0.000 +C555 6.618550940 2.165809862 39.790096312 XXXX 1 cp C 0.000 +C556 7.205524876 2.852900337 40.893154016 XXXX 1 cp C 0.000 +C557 6.895276047 2.457549433 42.228434395 XXXX 1 cp C 0.000 +C558 7.423104168 3.191054168 43.331492099 XXXX 1 cp C 0.000 +C559 5.390847510 1.300130670 43.795937448 XXXX 1 cp C 0.000 +C560 6.160431695 1.773809785 44.898995153 XXXX 1 cp C 0.000 +C561 5.743781094 1.492813433 46.234275532 XXXX 1 cp C 0.000 +C562 6.471327287 2.028824868 47.337333236 XXXX 1 cp C 0.000 +C563 3.956649290 0.853217207 47.801778585 XXXX 1 cp C 0.000 +C564 4.834497852 1.067725073 48.904836290 XXXX 1 cp C 0.000 +C565 4.351696115 0.928228995 50.240116668 XXXX 1 cp C 0.000 +C566 5.208675598 1.214965613 51.343174373 XXXX 1 cp C 0.000 +C567 2.454507359 0.868243660 51.807619722 XXXX 1 cp C 0.000 +C568 7.867668205 7.072825466 32.649249068 XXXX 1 cp C 0.000 +C569 7.519342748 7.906672634 33.752306772 XXXX 1 cp C 0.000 +C570 7.732174757 7.451415333 35.087587151 XXXX 1 cp C 0.000 +C571 8.086267575 5.586598535 36.655090205 XXXX 1 cp C 0.000 +C572 8.010789610 6.487117718 37.758147909 XXXX 1 cp C 0.000 +C573 8.073560151 5.988503105 39.093428288 XXXX 1 cp C 0.000 +C574 7.923487776 6.879631605 40.196485992 XXXX 1 cp C 0.000 +C575 7.837980426 4.105042033 40.660931341 XXXX 1 cp C 0.000 +C576 8.042641521 4.985238351 41.763989046 XXXX 1 cp C 0.000 +C577 7.949286631 4.491435214 43.099269425 XXXX 1 cp C 0.000 +C578 8.080073128 5.385597736 44.202327129 XXXX 1 cp C 0.000 +C579 7.146792601 2.771282097 44.666772478 XXXX 1 cp C 0.000 +C580 7.611821419 3.546123965 45.769830182 XXXX 1 cp C 0.000 +C581 7.371359671 3.104836280 47.105110561 XXXX 1 cp C 0.000 +C582 7.770370378 3.915652028 48.208168266 XXXX 1 cp C 0.000 +C583 6.079476472 1.714166939 48.672613615 XXXX 1 cp C 0.000 +C584 6.759948789 2.308800565 49.775671319 XXXX 1 cp C 0.000 +C585 6.395610049 1.962659038 51.110951698 XXXX 1 cp C 0.000 +C586 7.024298438 2.611798955 52.214009402 XXXX 1 cp C 0.000 +C587 7.565679963 7.817432061 37.525925234 XXXX 1 cp C 0.000 +C588 8.027488402 6.387960431 41.531766371 XXXX 1 cp C 0.000 +C589 7.803860378 7.263530091 42.634824075 XXXX 1 cp C 0.000 +C590 7.948371222 6.782205575 43.970104454 XXXX 1 cp C 0.000 +C591 7.652735444 7.636155930 45.073162159 XXXX 1 cp C 0.000 +C592 8.028088699 4.885743464 45.537607508 XXXX 1 cp C 0.000 +C593 8.084095329 5.787683029 46.640665212 XXXX 1 cp C 0.000 +C594 8.073841181 5.285237484 47.975945591 XXXX 1 cp C 0.000 +C595 8.054680281 6.188711104 49.079003295 XXXX 1 cp C 0.000 +C596 7.567422862 3.455903206 49.543448645 XXXX 1 cp C 0.000 +C597 7.897653612 4.297080580 50.646506349 XXXX 1 cp C 0.000 +C598 7.733625077 3.822052882 51.981786728 XXXX 1 cp C 0.000 +C599 7.836756241 7.168509675 46.408442538 XXXX 1 cp C 0.000 +C600 7.471159023 7.994929905 47.511500242 XXXX 1 cp C 0.000 +C601 7.693416029 7.544198835 48.846780621 XXXX 1 cp C 0.000 +C602 8.086227393 5.687152081 50.414283674 XXXX 1 cp C 0.000 +C603 7.992031588 6.585906148 51.517341379 XXXX 1 cp C 0.000 +C604 7.519342748 7.906672634 51.285118704 XXXX 1 cp C 0.000 +end +end diff --git a/tools/msi2lmp/test/cnt-hexagonal-class1.mdf b/tools/msi2lmp/test/cnt-hexagonal-class1.mdf new file mode 100644 index 0000000000..554fdaf70a --- /dev/null +++ b/tools/msi2lmp/test/cnt-hexagonal-class1.mdf @@ -0,0 +1,632 @@ +!BIOSYM molecular_data 4 + +!Date: Thu Mar 06 14:59:32 2014 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule Chiralnanotube_9_5_ + +XXXX_1:C1 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C210%00-1#1/1.5 C370/1.5 +XXXX_1:C2 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C4/1.5 C6/1.5 +XXXX_1:C3 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C12/1.5 C263%00-1#1/1.5 +XXXX_1:C4 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C3/1.5 C5/1.5 +XXXX_1:C5 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C14/1.5 C16/1.5 +XXXX_1:C6 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C7/1.5 C372/1.5 +XXXX_1:C7 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C8/1.5 C16/1.5 +XXXX_1:C8 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C9/1.5 C423/1.5 +XXXX_1:C9 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C18/1.5 C20/1.5 +XXXX_1:C10 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C424/1.5 C468/1.5 +XXXX_1:C11 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C468/1.5 C469/1.5 +XXXX_1:C12 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C3/1.5 C13/1.5 C315%00-1#1/1.5 +XXXX_1:C13 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12/1.5 C14/1.5 C28/1.5 +XXXX_1:C14 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C5/1.5 C13/1.5 C15/1.5 +XXXX_1:C15 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C14/1.5 C30/1.5 C32/1.5 +XXXX_1:C16 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C5/1.5 C17/1.5 +XXXX_1:C17 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C16/1.5 C18/1.5 C32/1.5 +XXXX_1:C18 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C17/1.5 C9/1.5 C19/1.5 +XXXX_1:C19 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C18/1.5 C34/1.5 C36/1.5 +XXXX_1:C20 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C9/1.5 C10/1.5 C21/1.5 +XXXX_1:C21 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C22/1.5 C36/1.5 +XXXX_1:C22 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C11/1.5 C21/1.5 C23/1.5 +XXXX_1:C23 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C38/1.5 C40/1.5 +XXXX_1:C24 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C40/1.5 C469/1.5 +XXXX_1:C25 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C26/1.5 C471/1.5 +XXXX_1:C26 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C42/1.5 C44/1.5 +XXXX_1:C27 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C52/1.5 C421%00-1#1/1.5 +XXXX_1:C28 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C13/1.5 C29/1.5 C368%00-1#1/1.5 +XXXX_1:C29 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C28/1.5 C30/1.5 C52/1.5 +XXXX_1:C30 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C29/1.5 C31/1.5 +XXXX_1:C31 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C30/1.5 C54/1.5 C56/1.5 +XXXX_1:C32 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C17/1.5 C33/1.5 +XXXX_1:C33 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C32/1.5 C34/1.5 C56/1.5 +XXXX_1:C34 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C19/1.5 C33/1.5 C35/1.5 +XXXX_1:C35 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C34/1.5 C58/1.5 C60/1.5 +XXXX_1:C36 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C21/1.5 C19/1.5 C37/1.5 +XXXX_1:C37 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C36/1.5 C38/1.5 C60/1.5 +XXXX_1:C38 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C23/1.5 C37/1.5 C39/1.5 +XXXX_1:C39 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C38/1.5 C62/1.5 C64/1.5 +XXXX_1:C40 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C23/1.5 C41/1.5 +XXXX_1:C41 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C40/1.5 C42/1.5 C64/1.5 +XXXX_1:C42 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C26/1.5 C43/1.5 +XXXX_1:C43 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C42/1.5 C66/1.5 C68/1.5 +XXXX_1:C44 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C26/1.5 C45/1.5 C473/1.5 +XXXX_1:C45 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C46/1.5 C68/1.5 +XXXX_1:C46 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C47/1.5 C510/1.5 +XXXX_1:C47 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C70/1.5 C72/1.5 +XXXX_1:C48 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C511/1.5 C542/1.5 +XXXX_1:C49 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C76/1.5 C542/1.5 +XXXX_1:C50 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C27/1.5 C51/1.5 C420%00-1#1/1.5 +XXXX_1:C51 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C81/1.5 C83/1.5 +XXXX_1:C52 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C29/1.5 C27/1.5 C53/1.5 +XXXX_1:C53 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C52/1.5 C54/1.5 C83/1.5 +XXXX_1:C54 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C31/1.5 C53/1.5 C55/1.5 +XXXX_1:C55 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C54/1.5 C85/1.5 C87/1.5 +XXXX_1:C56 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C33/1.5 C31/1.5 C57/1.5 +XXXX_1:C57 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C56/1.5 C58/1.5 C87/1.5 +XXXX_1:C58 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C57/1.5 C35/1.5 C59/1.5 +XXXX_1:C59 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C58/1.5 C89/1.5 C91/1.5 +XXXX_1:C60 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C37/1.5 C35/1.5 C61/1.5 +XXXX_1:C61 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C60/1.5 C62/1.5 C91/1.5 +XXXX_1:C62 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C39/1.5 C61/1.5 C63/1.5 +XXXX_1:C63 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C62/1.5 C93/1.5 C95/1.5 +XXXX_1:C64 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C39/1.5 C65/1.5 +XXXX_1:C65 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C64/1.5 C66/1.5 C95/1.5 +XXXX_1:C66 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C43/1.5 C65/1.5 C67/1.5 +XXXX_1:C67 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C66/1.5 C97/1.5 C99/1.5 +XXXX_1:C68 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C43/1.5 C69/1.5 +XXXX_1:C69 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C68/1.5 C70/1.5 C99/1.5 +XXXX_1:C70 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C47/1.5 C69/1.5 C71/1.5 +XXXX_1:C71 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C70/1.5 C101/1.5 C103/1.5 +XXXX_1:C72 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C47/1.5 C73/1.5 +XXXX_1:C73 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C74/1.5 C103/1.5 +XXXX_1:C74 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C49/1.5 C75/1.5 +XXXX_1:C75 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C105/1.5 C107/1.5 +XXXX_1:C76 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C49/1.5 C77/1.5 C515/1.5 +XXXX_1:C77 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C78/1.5 C107/1.5 +XXXX_1:C78 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C79/1.5 C544/1.5 +XXXX_1:C79 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C109/1.5 C111/1.5 +XXXX_1:C80 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C467%00-1#1/1.5 C508%00-1#1/1.5 +XXXX_1:C81 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80/1.5 C51/1.5 C82/1.5 +XXXX_1:C82 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C118/1.5 C120/1.5 +XXXX_1:C83 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C53/1.5 C51/1.5 C84/1.5 +XXXX_1:C84 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C83/1.5 C85/1.5 C120/1.5 +XXXX_1:C85 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C84/1.5 C86/1.5 +XXXX_1:C86 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C85/1.5 C122/1.5 C124/1.5 +XXXX_1:C87 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C57/1.5 C88/1.5 +XXXX_1:C88 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C87/1.5 C89/1.5 C124/1.5 +XXXX_1:C89 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C59/1.5 C88/1.5 C90/1.5 +XXXX_1:C90 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C89/1.5 C126/1.5 C128/1.5 +XXXX_1:C91 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C61/1.5 C59/1.5 C92/1.5 +XXXX_1:C92 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C91/1.5 C93/1.5 C128/1.5 +XXXX_1:C93 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C63/1.5 C92/1.5 C94/1.5 +XXXX_1:C94 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C93/1.5 C130/1.5 C132/1.5 +XXXX_1:C95 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C65/1.5 C63/1.5 C96/1.5 +XXXX_1:C96 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C95/1.5 C97/1.5 C132/1.5 +XXXX_1:C97 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C96/1.5 C67/1.5 C98/1.5 +XXXX_1:C98 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C97/1.5 C134/1.5 C136/1.5 +XXXX_1:C99 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C67/1.5 C69/1.5 C100/1.5 +XXXX_1:C100 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C99/1.5 C101/1.5 C136/1.5 +XXXX_1:C101 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C71/1.5 C100/1.5 C102/1.5 +XXXX_1:C102 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C101/1.5 C138/1.5 C140/1.5 +XXXX_1:C103 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C71/1.5 C104/1.5 +XXXX_1:C104 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C103/1.5 C105/1.5 C140/1.5 +XXXX_1:C105 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C75/1.5 C104/1.5 C106/1.5 +XXXX_1:C106 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C105/1.5 C142/1.5 C144/1.5 +XXXX_1:C107 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C75/1.5 C108/1.5 +XXXX_1:C108 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C107/1.5 C109/1.5 C144/1.5 +XXXX_1:C109 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C108/1.5 C110/1.5 +XXXX_1:C110 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C109/1.5 C146/1.5 C148/1.5 +XXXX_1:C111 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C112/1.5 C546/1.5 +XXXX_1:C112 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C111/1.5 C113/1.5 C148/1.5 +XXXX_1:C113 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C114/1.5 C569/1.5 +XXXX_1:C114 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C150/1.5 C152/1.5 +XXXX_1:C115 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C570/1.5 C587/1.5 +XXXX_1:C116 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C156/1.5 C587/1.5 +XXXX_1:C117 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C161/1.5 C508%00-1#1/1.5 +XXXX_1:C118 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C82/1.5 C117/1.5 C119/1.5 +XXXX_1:C119 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C163/1.5 C165/1.5 +XXXX_1:C120 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C84/1.5 C82/1.5 C121/1.5 +XXXX_1:C121 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C120/1.5 C122/1.5 C165/1.5 +XXXX_1:C122 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C86/1.5 C121/1.5 C123/1.5 +XXXX_1:C123 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C122/1.5 C167/1.5 C169/1.5 +XXXX_1:C124 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C88/1.5 C86/1.5 C125/1.5 +XXXX_1:C125 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C124/1.5 C126/1.5 C169/1.5 +XXXX_1:C126 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C90/1.5 C125/1.5 C127/1.5 +XXXX_1:C127 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C126/1.5 C171/1.5 C173/1.5 +XXXX_1:C128 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C92/1.5 C90/1.5 C129/1.5 +XXXX_1:C129 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C128/1.5 C130/1.5 C173/1.5 +XXXX_1:C130 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C129/1.5 C131/1.5 +XXXX_1:C131 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C130/1.5 C175/1.5 C177/1.5 +XXXX_1:C132 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C96/1.5 C133/1.5 +XXXX_1:C133 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C132/1.5 C134/1.5 C177/1.5 +XXXX_1:C134 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C98/1.5 C133/1.5 C135/1.5 +XXXX_1:C135 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C134/1.5 C179/1.5 C181/1.5 +XXXX_1:C136 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C100/1.5 C98/1.5 C137/1.5 +XXXX_1:C137 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C136/1.5 C138/1.5 C181/1.5 +XXXX_1:C138 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C102/1.5 C137/1.5 C139/1.5 +XXXX_1:C139 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C138/1.5 C183/1.5 C185/1.5 +XXXX_1:C140 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C104/1.5 C102/1.5 C141/1.5 +XXXX_1:C141 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C140/1.5 C142/1.5 C185/1.5 +XXXX_1:C142 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C106/1.5 C143/1.5 +XXXX_1:C143 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C142/1.5 C187/1.5 C189/1.5 +XXXX_1:C144 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C106/1.5 C108/1.5 C145/1.5 +XXXX_1:C145 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C144/1.5 C146/1.5 C189/1.5 +XXXX_1:C146 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C110/1.5 C145/1.5 C147/1.5 +XXXX_1:C147 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C146/1.5 C191/1.5 C193/1.5 +XXXX_1:C148 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C110/1.5 C149/1.5 +XXXX_1:C149 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C148/1.5 C150/1.5 C193/1.5 +XXXX_1:C150 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C114/1.5 C149/1.5 C151/1.5 +XXXX_1:C151 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C150/1.5 C195/1.5 C197/1.5 +XXXX_1:C152 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C115/1.5 C114/1.5 C153/1.5 +XXXX_1:C153 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C154/1.5 C197/1.5 +XXXX_1:C154 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C153/1.5 C155/1.5 +XXXX_1:C155 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C199/1.5 C201/1.5 +XXXX_1:C156 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C157/1.5 C574/1.5 +XXXX_1:C157 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C158/1.5 C201/1.5 +XXXX_1:C158 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C159/1.5 C589/1.5 +XXXX_1:C159 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C203/1.5 C205/1.5 +XXXX_1:C160 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C213/1.5 C567%00-1#1/1.5 +XXXX_1:C161 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C117/1.5 C162/1.5 C541%00-1#1/1.5 +XXXX_1:C162 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C161/1.5 C163/1.5 C213/1.5 +XXXX_1:C163 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C162/1.5 C119/1.5 C164/1.5 +XXXX_1:C164 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C163/1.5 C215/1.5 C217/1.5 +XXXX_1:C165 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C121/1.5 C119/1.5 C166/1.5 +XXXX_1:C166 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C165/1.5 C167/1.5 C217/1.5 +XXXX_1:C167 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C166/1.5 C168/1.5 +XXXX_1:C168 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C167/1.5 C219/1.5 C221/1.5 +XXXX_1:C169 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C125/1.5 C170/1.5 +XXXX_1:C170 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C169/1.5 C171/1.5 C221/1.5 +XXXX_1:C171 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C127/1.5 C170/1.5 C172/1.5 +XXXX_1:C172 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C171/1.5 C223/1.5 C225/1.5 +XXXX_1:C173 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C129/1.5 C127/1.5 C174/1.5 +XXXX_1:C174 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C173/1.5 C175/1.5 C225/1.5 +XXXX_1:C175 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C131/1.5 C174/1.5 C176/1.5 +XXXX_1:C176 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C175/1.5 C227/1.5 C229/1.5 +XXXX_1:C177 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C133/1.5 C131/1.5 C178/1.5 +XXXX_1:C178 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C177/1.5 C179/1.5 C229/1.5 +XXXX_1:C179 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C178/1.5 C135/1.5 C180/1.5 +XXXX_1:C180 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C179/1.5 C231/1.5 C233/1.5 +XXXX_1:C181 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C137/1.5 C135/1.5 C182/1.5 +XXXX_1:C182 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C181/1.5 C183/1.5 C233/1.5 +XXXX_1:C183 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C139/1.5 C182/1.5 C184/1.5 +XXXX_1:C184 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C183/1.5 C235/1.5 C237/1.5 +XXXX_1:C185 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C139/1.5 C186/1.5 +XXXX_1:C186 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C185/1.5 C187/1.5 C237/1.5 +XXXX_1:C187 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C143/1.5 C186/1.5 C188/1.5 +XXXX_1:C188 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C187/1.5 C239/1.5 C241/1.5 +XXXX_1:C189 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C145/1.5 C143/1.5 C190/1.5 +XXXX_1:C190 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C189/1.5 C191/1.5 C241/1.5 +XXXX_1:C191 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C147/1.5 C190/1.5 C192/1.5 +XXXX_1:C192 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C191/1.5 C243/1.5 C245/1.5 +XXXX_1:C193 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C149/1.5 C147/1.5 C194/1.5 +XXXX_1:C194 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C193/1.5 C195/1.5 C245/1.5 +XXXX_1:C195 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C151/1.5 C196/1.5 +XXXX_1:C196 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C195/1.5 C247/1.5 C249/1.5 +XXXX_1:C197 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C153/1.5 C151/1.5 C198/1.5 +XXXX_1:C198 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C197/1.5 C199/1.5 C249/1.5 +XXXX_1:C199 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C155/1.5 C198/1.5 C200/1.5 +XXXX_1:C200 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C199/1.5 C251/1.5 C253/1.5 +XXXX_1:C201 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C155/1.5 C202/1.5 +XXXX_1:C202 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C201/1.5 C203/1.5 C253/1.5 +XXXX_1:C203 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C202/1.5 C204/1.5 +XXXX_1:C204 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C203/1.5 C255/1.5 C257/1.5 +XXXX_1:C205 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C206/1.5 C591/1.5 +XXXX_1:C206 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C207/1.5 C257/1.5 +XXXX_1:C207 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C206/1.5 C208/1.5 C600/1.5 +XXXX_1:C208 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C207/1.5 C259/1.5 C261/1.5 +XXXX_1:C209 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C601/1.5 C604/1.5 +XXXX_1:C210 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1%001#1/1.5 C263/1.5 C604/1.5 +XXXX_1:C211 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C212/1.5 C566%00-1#1/1.5 +XXXX_1:C212 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C264/1.5 C266/1.5 +XXXX_1:C213 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C162/1.5 C214/1.5 +XXXX_1:C214 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C213/1.5 C215/1.5 C266/1.5 +XXXX_1:C215 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C164/1.5 C214/1.5 C216/1.5 +XXXX_1:C216 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C215/1.5 C268/1.5 C270/1.5 +XXXX_1:C217 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C166/1.5 C164/1.5 C218/1.5 +XXXX_1:C218 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C217/1.5 C219/1.5 C270/1.5 +XXXX_1:C219 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C168/1.5 C218/1.5 C220/1.5 +XXXX_1:C220 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C219/1.5 C272/1.5 C274/1.5 +XXXX_1:C221 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C170/1.5 C168/1.5 C222/1.5 +XXXX_1:C222 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C221/1.5 C223/1.5 C274/1.5 +XXXX_1:C223 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C222/1.5 C172/1.5 C224/1.5 +XXXX_1:C224 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C223/1.5 C276/1.5 C278/1.5 +XXXX_1:C225 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C174/1.5 C172/1.5 C226/1.5 +XXXX_1:C226 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C225/1.5 C227/1.5 C278/1.5 +XXXX_1:C227 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C226/1.5 C228/1.5 +XXXX_1:C228 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C227/1.5 C280/1.5 C282/1.5 +XXXX_1:C229 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C178/1.5 C230/1.5 +XXXX_1:C230 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C229/1.5 C231/1.5 C282/1.5 +XXXX_1:C231 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C180/1.5 C230/1.5 C232/1.5 +XXXX_1:C232 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C231/1.5 C284/1.5 C286/1.5 +XXXX_1:C233 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C182/1.5 C180/1.5 C234/1.5 +XXXX_1:C234 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C233/1.5 C235/1.5 C286/1.5 +XXXX_1:C235 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C184/1.5 C234/1.5 C236/1.5 +XXXX_1:C236 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C235/1.5 C288/1.5 C290/1.5 +XXXX_1:C237 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C186/1.5 C184/1.5 C238/1.5 +XXXX_1:C238 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C237/1.5 C239/1.5 C290/1.5 +XXXX_1:C239 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C238/1.5 C188/1.5 C240/1.5 +XXXX_1:C240 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C239/1.5 C292/1.5 C294/1.5 +XXXX_1:C241 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C188/1.5 C190/1.5 C242/1.5 +XXXX_1:C242 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C241/1.5 C243/1.5 C294/1.5 +XXXX_1:C243 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C192/1.5 C242/1.5 C244/1.5 +XXXX_1:C244 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C243/1.5 C296/1.5 C298/1.5 +XXXX_1:C245 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C192/1.5 C246/1.5 +XXXX_1:C246 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C245/1.5 C247/1.5 C298/1.5 +XXXX_1:C247 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C196/1.5 C246/1.5 C248/1.5 +XXXX_1:C248 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C247/1.5 C300/1.5 C302/1.5 +XXXX_1:C249 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C198/1.5 C196/1.5 C250/1.5 +XXXX_1:C250 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C249/1.5 C251/1.5 C302/1.5 +XXXX_1:C251 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C200/1.5 C250/1.5 C252/1.5 +XXXX_1:C252 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C251/1.5 C304/1.5 C306/1.5 +XXXX_1:C253 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C202/1.5 C200/1.5 C254/1.5 +XXXX_1:C254 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C253/1.5 C255/1.5 C306/1.5 +XXXX_1:C255 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C204/1.5 C256/1.5 +XXXX_1:C256 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C255/1.5 C308/1.5 C310/1.5 +XXXX_1:C257 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C204/1.5 C206/1.5 C258/1.5 +XXXX_1:C258 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C257/1.5 C259/1.5 C310/1.5 +XXXX_1:C259 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C208/1.5 C258/1.5 C260/1.5 +XXXX_1:C260 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C259/1.5 C312/1.5 C314/1.5 +XXXX_1:C261 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C208/1.5 C262/1.5 +XXXX_1:C262 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C263/1.5 C314/1.5 +XXXX_1:C263 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C210/1.5 C262/1.5 C3%001#1/1.5 +XXXX_1:C264 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C212/1.5 C265/1.5 C586%00-1#1/1.5 +XXXX_1:C265 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C264/1.5 C317/1.5 C319/1.5 +XXXX_1:C266 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C214/1.5 C212/1.5 C267/1.5 +XXXX_1:C267 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C266/1.5 C268/1.5 C319/1.5 +XXXX_1:C268 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C267/1.5 C216/1.5 C269/1.5 +XXXX_1:C269 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C268/1.5 C321/1.5 C323/1.5 +XXXX_1:C270 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C218/1.5 C216/1.5 C271/1.5 +XXXX_1:C271 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C270/1.5 C272/1.5 C323/1.5 +XXXX_1:C272 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C271/1.5 C273/1.5 +XXXX_1:C273 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C272/1.5 C325/1.5 C327/1.5 +XXXX_1:C274 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C222/1.5 C275/1.5 +XXXX_1:C275 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C274/1.5 C276/1.5 C327/1.5 +XXXX_1:C276 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C224/1.5 C275/1.5 C277/1.5 +XXXX_1:C277 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C276/1.5 C329/1.5 C331/1.5 +XXXX_1:C278 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C226/1.5 C224/1.5 C279/1.5 +XXXX_1:C279 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C278/1.5 C280/1.5 C331/1.5 +XXXX_1:C280 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C228/1.5 C279/1.5 C281/1.5 +XXXX_1:C281 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C280/1.5 C333/1.5 C335/1.5 +XXXX_1:C282 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C230/1.5 C228/1.5 C283/1.5 +XXXX_1:C283 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C282/1.5 C284/1.5 C335/1.5 +XXXX_1:C284 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C232/1.5 C283/1.5 C285/1.5 +XXXX_1:C285 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C284/1.5 C337/1.5 C339/1.5 +XXXX_1:C286 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C234/1.5 C232/1.5 C287/1.5 +XXXX_1:C287 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C286/1.5 C288/1.5 C339/1.5 +XXXX_1:C288 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C287/1.5 C289/1.5 +XXXX_1:C289 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C288/1.5 C341/1.5 C343/1.5 +XXXX_1:C290 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C238/1.5 C291/1.5 +XXXX_1:C291 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C290/1.5 C292/1.5 C343/1.5 +XXXX_1:C292 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C240/1.5 C291/1.5 C293/1.5 +XXXX_1:C293 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C292/1.5 C345/1.5 C347/1.5 +XXXX_1:C294 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C242/1.5 C240/1.5 C295/1.5 +XXXX_1:C295 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C294/1.5 C296/1.5 C347/1.5 +XXXX_1:C296 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C244/1.5 C295/1.5 C297/1.5 +XXXX_1:C297 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C296/1.5 C349/1.5 C351/1.5 +XXXX_1:C298 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C246/1.5 C244/1.5 C299/1.5 +XXXX_1:C299 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C298/1.5 C300/1.5 C351/1.5 +XXXX_1:C300 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C248/1.5 C301/1.5 +XXXX_1:C301 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C300/1.5 C353/1.5 C355/1.5 +XXXX_1:C302 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C248/1.5 C250/1.5 C303/1.5 +XXXX_1:C303 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C302/1.5 C304/1.5 C355/1.5 +XXXX_1:C304 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C252/1.5 C303/1.5 C305/1.5 +XXXX_1:C305 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C304/1.5 C357/1.5 C359/1.5 +XXXX_1:C306 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C252/1.5 C307/1.5 +XXXX_1:C307 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C306/1.5 C308/1.5 C359/1.5 +XXXX_1:C308 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C256/1.5 C307/1.5 C309/1.5 +XXXX_1:C309 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C308/1.5 C361/1.5 C363/1.5 +XXXX_1:C310 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C258/1.5 C256/1.5 C311/1.5 +XXXX_1:C311 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C310/1.5 C312/1.5 C363/1.5 +XXXX_1:C312 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C260/1.5 C311/1.5 C313/1.5 +XXXX_1:C313 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C312/1.5 C365/1.5 C367/1.5 +XXXX_1:C314 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C262/1.5 C260/1.5 C315/1.5 +XXXX_1:C315 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12%001#1/1.5 C314/1.5 C367/1.5 +XXXX_1:C316 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C369/1.5 C598%00-1#1/1.5 +XXXX_1:C317 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C316/1.5 C318/1.5 +XXXX_1:C318 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C371/1.5 C373/1.5 +XXXX_1:C319 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C267/1.5 C320/1.5 +XXXX_1:C320 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C319/1.5 C321/1.5 C373/1.5 +XXXX_1:C321 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C269/1.5 C320/1.5 C322/1.5 +XXXX_1:C322 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C321/1.5 C375/1.5 C377/1.5 +XXXX_1:C323 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C271/1.5 C269/1.5 C324/1.5 +XXXX_1:C324 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C323/1.5 C325/1.5 C377/1.5 +XXXX_1:C325 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C273/1.5 C324/1.5 C326/1.5 +XXXX_1:C326 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C325/1.5 C379/1.5 C381/1.5 +XXXX_1:C327 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C275/1.5 C273/1.5 C328/1.5 +XXXX_1:C328 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C327/1.5 C329/1.5 C381/1.5 +XXXX_1:C329 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C328/1.5 C277/1.5 C330/1.5 +XXXX_1:C330 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C329/1.5 C383/1.5 C385/1.5 +XXXX_1:C331 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C279/1.5 C277/1.5 C332/1.5 +XXXX_1:C332 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C331/1.5 C333/1.5 C385/1.5 +XXXX_1:C333 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C332/1.5 C334/1.5 +XXXX_1:C334 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C333/1.5 C387/1.5 C389/1.5 +XXXX_1:C335 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C283/1.5 C336/1.5 +XXXX_1:C336 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C335/1.5 C337/1.5 C389/1.5 +XXXX_1:C337 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C285/1.5 C336/1.5 C338/1.5 +XXXX_1:C338 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C337/1.5 C391/1.5 C393/1.5 +XXXX_1:C339 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C287/1.5 C285/1.5 C340/1.5 +XXXX_1:C340 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C339/1.5 C341/1.5 C393/1.5 +XXXX_1:C341 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C289/1.5 C340/1.5 C342/1.5 +XXXX_1:C342 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C341/1.5 C395/1.5 C397/1.5 +XXXX_1:C343 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C291/1.5 C289/1.5 C344/1.5 +XXXX_1:C344 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C343/1.5 C345/1.5 C397/1.5 +XXXX_1:C345 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C344/1.5 C293/1.5 C346/1.5 +XXXX_1:C346 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C345/1.5 C399/1.5 C401/1.5 +XXXX_1:C347 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C295/1.5 C293/1.5 C348/1.5 +XXXX_1:C348 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C347/1.5 C349/1.5 C401/1.5 +XXXX_1:C349 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C297/1.5 C348/1.5 C350/1.5 +XXXX_1:C350 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C349/1.5 C403/1.5 C405/1.5 +XXXX_1:C351 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C297/1.5 C352/1.5 +XXXX_1:C352 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C351/1.5 C353/1.5 C405/1.5 +XXXX_1:C353 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C301/1.5 C352/1.5 C354/1.5 +XXXX_1:C354 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C353/1.5 C407/1.5 C409/1.5 +XXXX_1:C355 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C303/1.5 C301/1.5 C356/1.5 +XXXX_1:C356 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C355/1.5 C357/1.5 C409/1.5 +XXXX_1:C357 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C305/1.5 C356/1.5 C358/1.5 +XXXX_1:C358 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C357/1.5 C411/1.5 C413/1.5 +XXXX_1:C359 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C307/1.5 C305/1.5 C360/1.5 +XXXX_1:C360 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C359/1.5 C361/1.5 C413/1.5 +XXXX_1:C361 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C309/1.5 C362/1.5 +XXXX_1:C362 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C361/1.5 C415/1.5 C417/1.5 +XXXX_1:C363 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C311/1.5 C309/1.5 C364/1.5 +XXXX_1:C364 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C363/1.5 C365/1.5 C417/1.5 +XXXX_1:C365 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C313/1.5 C364/1.5 C366/1.5 +XXXX_1:C366 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C365/1.5 C419/1.5 C421/1.5 +XXXX_1:C367 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C315/1.5 C313/1.5 C368/1.5 +XXXX_1:C368 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C367/1.5 C28%001#1/1.5 C421/1.5 +XXXX_1:C369 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C316/1.5 C370/1.5 C603%00-1#1/1.5 +XXXX_1:C370 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C369/1.5 C371/1.5 +XXXX_1:C371 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C318/1.5 C370/1.5 C372/1.5 +XXXX_1:C372 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C371/1.5 C422/1.5 +XXXX_1:C373 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C320/1.5 C318/1.5 C374/1.5 +XXXX_1:C374 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C373/1.5 C375/1.5 C422/1.5 +XXXX_1:C375 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C374/1.5 C322/1.5 C376/1.5 +XXXX_1:C376 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C375/1.5 C424/1.5 C425/1.5 +XXXX_1:C377 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C324/1.5 C322/1.5 C378/1.5 +XXXX_1:C378 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C377/1.5 C379/1.5 C425/1.5 +XXXX_1:C379 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C378/1.5 C380/1.5 +XXXX_1:C380 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C379/1.5 C427/1.5 C429/1.5 +XXXX_1:C381 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C328/1.5 C382/1.5 +XXXX_1:C382 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C381/1.5 C383/1.5 C429/1.5 +XXXX_1:C383 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C330/1.5 C382/1.5 C384/1.5 +XXXX_1:C384 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C383/1.5 C431/1.5 C433/1.5 +XXXX_1:C385 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C332/1.5 C330/1.5 C386/1.5 +XXXX_1:C386 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C385/1.5 C387/1.5 C433/1.5 +XXXX_1:C387 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C334/1.5 C386/1.5 C388/1.5 +XXXX_1:C388 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C387/1.5 C435/1.5 C437/1.5 +XXXX_1:C389 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C336/1.5 C334/1.5 C390/1.5 +XXXX_1:C390 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C389/1.5 C391/1.5 C437/1.5 +XXXX_1:C391 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C390/1.5 C338/1.5 C392/1.5 +XXXX_1:C392 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C391/1.5 C439/1.5 C441/1.5 +XXXX_1:C393 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C340/1.5 C338/1.5 C394/1.5 +XXXX_1:C394 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C393/1.5 C395/1.5 C441/1.5 +XXXX_1:C395 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C394/1.5 C396/1.5 +XXXX_1:C396 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C395/1.5 C443/1.5 C445/1.5 +XXXX_1:C397 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C344/1.5 C398/1.5 +XXXX_1:C398 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C397/1.5 C399/1.5 C445/1.5 +XXXX_1:C399 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C346/1.5 C398/1.5 C400/1.5 +XXXX_1:C400 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C399/1.5 C447/1.5 C449/1.5 +XXXX_1:C401 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C348/1.5 C346/1.5 C402/1.5 +XXXX_1:C402 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C401/1.5 C403/1.5 C449/1.5 +XXXX_1:C403 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C350/1.5 C402/1.5 C404/1.5 +XXXX_1:C404 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C403/1.5 C451/1.5 C453/1.5 +XXXX_1:C405 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C352/1.5 C350/1.5 C406/1.5 +XXXX_1:C406 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C405/1.5 C407/1.5 C453/1.5 +XXXX_1:C407 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C406/1.5 C354/1.5 C408/1.5 +XXXX_1:C408 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C407/1.5 C455/1.5 C457/1.5 +XXXX_1:C409 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C354/1.5 C356/1.5 C410/1.5 +XXXX_1:C410 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C409/1.5 C411/1.5 C457/1.5 +XXXX_1:C411 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C358/1.5 C410/1.5 C412/1.5 +XXXX_1:C412 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C411/1.5 C459/1.5 C461/1.5 +XXXX_1:C413 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C358/1.5 C414/1.5 +XXXX_1:C414 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C413/1.5 C415/1.5 C461/1.5 +XXXX_1:C415 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C362/1.5 C414/1.5 C416/1.5 +XXXX_1:C416 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C415/1.5 C463/1.5 C465/1.5 +XXXX_1:C417 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C364/1.5 C362/1.5 C418/1.5 +XXXX_1:C418 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C417/1.5 C419/1.5 C465/1.5 +XXXX_1:C419 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C366/1.5 C418/1.5 C420/1.5 +XXXX_1:C420 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C419/1.5 C50%001#1/1.5 C467/1.5 +XXXX_1:C421 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C368/1.5 C366/1.5 C27%001#1/1.5 +XXXX_1:C422 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C372/1.5 C374/1.5 C423/1.5 +XXXX_1:C423 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C422/1.5 C424/1.5 +XXXX_1:C424 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C10/1.5 C376/1.5 C423/1.5 +XXXX_1:C425 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C378/1.5 C376/1.5 C426/1.5 +XXXX_1:C426 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C425/1.5 C427/1.5 C468/1.5 +XXXX_1:C427 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C380/1.5 C426/1.5 C428/1.5 +XXXX_1:C428 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C427/1.5 C469/1.5 C470/1.5 +XXXX_1:C429 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C382/1.5 C380/1.5 C430/1.5 +XXXX_1:C430 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C429/1.5 C431/1.5 C470/1.5 +XXXX_1:C431 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C384/1.5 C430/1.5 C432/1.5 +XXXX_1:C432 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C431/1.5 C472/1.5 C474/1.5 +XXXX_1:C433 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C386/1.5 C384/1.5 C434/1.5 +XXXX_1:C434 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C433/1.5 C435/1.5 C474/1.5 +XXXX_1:C435 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C434/1.5 C436/1.5 +XXXX_1:C436 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C435/1.5 C476/1.5 C478/1.5 +XXXX_1:C437 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C390/1.5 C438/1.5 +XXXX_1:C438 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C437/1.5 C439/1.5 C478/1.5 +XXXX_1:C439 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C392/1.5 C438/1.5 C440/1.5 +XXXX_1:C440 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C439/1.5 C480/1.5 C482/1.5 +XXXX_1:C441 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C394/1.5 C392/1.5 C442/1.5 +XXXX_1:C442 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C441/1.5 C443/1.5 C482/1.5 +XXXX_1:C443 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C396/1.5 C442/1.5 C444/1.5 +XXXX_1:C444 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C443/1.5 C484/1.5 C486/1.5 +XXXX_1:C445 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C398/1.5 C396/1.5 C446/1.5 +XXXX_1:C446 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C445/1.5 C447/1.5 C486/1.5 +XXXX_1:C447 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C400/1.5 C446/1.5 C448/1.5 +XXXX_1:C448 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C447/1.5 C488/1.5 C490/1.5 +XXXX_1:C449 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C402/1.5 C400/1.5 C450/1.5 +XXXX_1:C450 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C449/1.5 C451/1.5 C490/1.5 +XXXX_1:C451 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C450/1.5 C452/1.5 +XXXX_1:C452 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C451/1.5 C492/1.5 C494/1.5 +XXXX_1:C453 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C406/1.5 C454/1.5 +XXXX_1:C454 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C453/1.5 C455/1.5 C494/1.5 +XXXX_1:C455 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C408/1.5 C454/1.5 C456/1.5 +XXXX_1:C456 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C455/1.5 C496/1.5 C498/1.5 +XXXX_1:C457 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C410/1.5 C408/1.5 C458/1.5 +XXXX_1:C458 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C457/1.5 C459/1.5 C498/1.5 +XXXX_1:C459 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C412/1.5 C458/1.5 C460/1.5 +XXXX_1:C460 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C459/1.5 C500/1.5 C502/1.5 +XXXX_1:C461 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C414/1.5 C412/1.5 C462/1.5 +XXXX_1:C462 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C461/1.5 C463/1.5 C502/1.5 +XXXX_1:C463 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C416/1.5 C464/1.5 +XXXX_1:C464 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C463/1.5 C504/1.5 C506/1.5 +XXXX_1:C465 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C416/1.5 C418/1.5 C466/1.5 +XXXX_1:C466 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C465/1.5 C467/1.5 C506/1.5 +XXXX_1:C467 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C420/1.5 C80%001#1/1.5 C466/1.5 +XXXX_1:C468 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C426/1.5 C10/1.5 C11/1.5 +XXXX_1:C469 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C24/1.5 C11/1.5 +XXXX_1:C470 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C430/1.5 C471/1.5 +XXXX_1:C471 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C470/1.5 C472/1.5 +XXXX_1:C472 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C432/1.5 C471/1.5 C473/1.5 +XXXX_1:C473 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C472/1.5 C509/1.5 +XXXX_1:C474 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C434/1.5 C432/1.5 C475/1.5 +XXXX_1:C475 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C474/1.5 C476/1.5 C509/1.5 +XXXX_1:C476 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C436/1.5 C475/1.5 C477/1.5 +XXXX_1:C477 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C476/1.5 C511/1.5 C512/1.5 +XXXX_1:C478 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C438/1.5 C436/1.5 C479/1.5 +XXXX_1:C479 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C478/1.5 C480/1.5 C512/1.5 +XXXX_1:C480 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C440/1.5 C479/1.5 C481/1.5 +XXXX_1:C481 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C480/1.5 C514/1.5 C516/1.5 +XXXX_1:C482 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C442/1.5 C440/1.5 C483/1.5 +XXXX_1:C483 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C482/1.5 C484/1.5 C516/1.5 +XXXX_1:C484 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C483/1.5 C485/1.5 +XXXX_1:C485 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C484/1.5 C518/1.5 C520/1.5 +XXXX_1:C486 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C446/1.5 C487/1.5 +XXXX_1:C487 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C486/1.5 C488/1.5 C520/1.5 +XXXX_1:C488 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C448/1.5 C487/1.5 C489/1.5 +XXXX_1:C489 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C488/1.5 C522/1.5 C524/1.5 +XXXX_1:C490 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C450/1.5 C448/1.5 C491/1.5 +XXXX_1:C491 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C490/1.5 C492/1.5 C524/1.5 +XXXX_1:C492 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C452/1.5 C491/1.5 C493/1.5 +XXXX_1:C493 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C492/1.5 C526/1.5 C528/1.5 +XXXX_1:C494 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C454/1.5 C452/1.5 C495/1.5 +XXXX_1:C495 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C494/1.5 C496/1.5 C528/1.5 +XXXX_1:C496 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C495/1.5 C456/1.5 C497/1.5 +XXXX_1:C497 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C496/1.5 C530/1.5 C532/1.5 +XXXX_1:C498 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C458/1.5 C456/1.5 C499/1.5 +XXXX_1:C499 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C498/1.5 C500/1.5 C532/1.5 +XXXX_1:C500 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C460/1.5 C499/1.5 C501/1.5 +XXXX_1:C501 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C500/1.5 C534/1.5 C536/1.5 +XXXX_1:C502 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C460/1.5 C503/1.5 +XXXX_1:C503 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C502/1.5 C504/1.5 C536/1.5 +XXXX_1:C504 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C464/1.5 C503/1.5 C505/1.5 +XXXX_1:C505 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C504/1.5 C538/1.5 C540/1.5 +XXXX_1:C506 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C466/1.5 C464/1.5 C507/1.5 +XXXX_1:C507 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C506/1.5 C508/1.5 C540/1.5 +XXXX_1:C508 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80%001#1/1.5 C507/1.5 C117%001#1/1.5 +XXXX_1:C509 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C475/1.5 C473/1.5 C510/1.5 +XXXX_1:C510 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C509/1.5 C511/1.5 +XXXX_1:C511 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C477/1.5 C510/1.5 +XXXX_1:C512 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C477/1.5 C479/1.5 C513/1.5 +XXXX_1:C513 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C512/1.5 C514/1.5 C542/1.5 +XXXX_1:C514 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C481/1.5 C513/1.5 C515/1.5 +XXXX_1:C515 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C514/1.5 C543/1.5 +XXXX_1:C516 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C483/1.5 C481/1.5 C517/1.5 +XXXX_1:C517 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C516/1.5 C518/1.5 C543/1.5 +XXXX_1:C518 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C485/1.5 C517/1.5 C519/1.5 +XXXX_1:C519 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C518/1.5 C545/1.5 C547/1.5 +XXXX_1:C520 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C487/1.5 C485/1.5 C521/1.5 +XXXX_1:C521 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C520/1.5 C522/1.5 C547/1.5 +XXXX_1:C522 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C521/1.5 C489/1.5 C523/1.5 +XXXX_1:C523 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C522/1.5 C549/1.5 C551/1.5 +XXXX_1:C524 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C491/1.5 C489/1.5 C525/1.5 +XXXX_1:C525 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C524/1.5 C526/1.5 C551/1.5 +XXXX_1:C526 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C525/1.5 C527/1.5 +XXXX_1:C527 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C526/1.5 C553/1.5 C555/1.5 +XXXX_1:C528 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C495/1.5 C529/1.5 +XXXX_1:C529 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C528/1.5 C530/1.5 C555/1.5 +XXXX_1:C530 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C497/1.5 C529/1.5 C531/1.5 +XXXX_1:C531 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C530/1.5 C557/1.5 C559/1.5 +XXXX_1:C532 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C499/1.5 C497/1.5 C533/1.5 +XXXX_1:C533 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C532/1.5 C534/1.5 C559/1.5 +XXXX_1:C534 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C501/1.5 C533/1.5 C535/1.5 +XXXX_1:C535 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C534/1.5 C561/1.5 C563/1.5 +XXXX_1:C536 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C503/1.5 C501/1.5 C537/1.5 +XXXX_1:C537 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C536/1.5 C538/1.5 C563/1.5 +XXXX_1:C538 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C537/1.5 C505/1.5 C539/1.5 +XXXX_1:C539 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C538/1.5 C565/1.5 C567/1.5 +XXXX_1:C540 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C505/1.5 C507/1.5 C541/1.5 +XXXX_1:C541 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C540/1.5 C161%001#1/1.5 C567/1.5 +XXXX_1:C542 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C513/1.5 C48/1.5 C49/1.5 +XXXX_1:C543 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C517/1.5 C515/1.5 C544/1.5 +XXXX_1:C544 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C543/1.5 C545/1.5 +XXXX_1:C545 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C544/1.5 C546/1.5 +XXXX_1:C546 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C545/1.5 C111/1.5 C568/1.5 +XXXX_1:C547 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C521/1.5 C548/1.5 +XXXX_1:C548 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C547/1.5 C549/1.5 C568/1.5 +XXXX_1:C549 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C523/1.5 C548/1.5 C550/1.5 +XXXX_1:C550 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C549/1.5 C570/1.5 C571/1.5 +XXXX_1:C551 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C525/1.5 C523/1.5 C552/1.5 +XXXX_1:C552 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C551/1.5 C553/1.5 C571/1.5 +XXXX_1:C553 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C527/1.5 C552/1.5 C554/1.5 +XXXX_1:C554 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C553/1.5 C573/1.5 C575/1.5 +XXXX_1:C555 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C529/1.5 C527/1.5 C556/1.5 +XXXX_1:C556 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C555/1.5 C557/1.5 C575/1.5 +XXXX_1:C557 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C556/1.5 C531/1.5 C558/1.5 +XXXX_1:C558 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C557/1.5 C577/1.5 C579/1.5 +XXXX_1:C559 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C533/1.5 C531/1.5 C560/1.5 +XXXX_1:C560 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C559/1.5 C561/1.5 C579/1.5 +XXXX_1:C561 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C560/1.5 C562/1.5 +XXXX_1:C562 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C561/1.5 C581/1.5 C583/1.5 +XXXX_1:C563 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C537/1.5 C564/1.5 +XXXX_1:C564 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C563/1.5 C565/1.5 C583/1.5 +XXXX_1:C565 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C539/1.5 C564/1.5 C566/1.5 +XXXX_1:C566 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C565/1.5 C211%001#1/1.5 C585/1.5 +XXXX_1:C567 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160%001#1/1.5 C541/1.5 C539/1.5 +XXXX_1:C568 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C548/1.5 C546/1.5 C569/1.5 +XXXX_1:C569 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C568/1.5 C570/1.5 +XXXX_1:C570 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C569/1.5 C550/1.5 C115/1.5 +XXXX_1:C571 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C552/1.5 C550/1.5 C572/1.5 +XXXX_1:C572 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C571/1.5 C573/1.5 C587/1.5 +XXXX_1:C573 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C572/1.5 C574/1.5 +XXXX_1:C574 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C573/1.5 C588/1.5 +XXXX_1:C575 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C556/1.5 C576/1.5 +XXXX_1:C576 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C575/1.5 C577/1.5 C588/1.5 +XXXX_1:C577 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C558/1.5 C576/1.5 C578/1.5 +XXXX_1:C578 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C577/1.5 C590/1.5 C592/1.5 +XXXX_1:C579 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C560/1.5 C558/1.5 C580/1.5 +XXXX_1:C580 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C579/1.5 C581/1.5 C592/1.5 +XXXX_1:C581 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C562/1.5 C580/1.5 C582/1.5 +XXXX_1:C582 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C581/1.5 C594/1.5 C596/1.5 +XXXX_1:C583 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C564/1.5 C562/1.5 C584/1.5 +XXXX_1:C584 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C583/1.5 C585/1.5 C596/1.5 +XXXX_1:C585 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C584/1.5 C566/1.5 C586/1.5 +XXXX_1:C586 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C585/1.5 C264%001#1/1.5 C598/1.5 +XXXX_1:C587 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C572/1.5 C115/1.5 +XXXX_1:C588 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C576/1.5 C574/1.5 C589/1.5 +XXXX_1:C589 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C588/1.5 C590/1.5 +XXXX_1:C590 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C589/1.5 C578/1.5 C591/1.5 +XXXX_1:C591 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C590/1.5 C599/1.5 +XXXX_1:C592 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C580/1.5 C578/1.5 C593/1.5 +XXXX_1:C593 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C592/1.5 C594/1.5 C599/1.5 +XXXX_1:C594 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C593/1.5 C595/1.5 +XXXX_1:C595 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C594/1.5 C601/1.5 C602/1.5 +XXXX_1:C596 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C584/1.5 C597/1.5 +XXXX_1:C597 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C596/1.5 C598/1.5 C602/1.5 +XXXX_1:C598 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C586/1.5 C316%001#1/1.5 C597/1.5 +XXXX_1:C599 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C593/1.5 C591/1.5 C600/1.5 +XXXX_1:C600 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C599/1.5 C207/1.5 C601/1.5 +XXXX_1:C601 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C595/1.5 C600/1.5 C209/1.5 +XXXX_1:C602 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C597/1.5 C595/1.5 C603/1.5 +XXXX_1:C603 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C369%001#1/1.5 C602/1.5 C604/1.5 +XXXX_1:C604 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C210/1.5 C603/1.5 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/cnt-hexagonal-class2a.car b/tools/msi2lmp/test/cnt-hexagonal-class2a.car new file mode 100644 index 0000000000..e9cb52b1f3 --- /dev/null +++ b/tools/msi2lmp/test/cnt-hexagonal-class2a.car @@ -0,0 +1,611 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Thu Mar 06 14:59:32 2014 +PBC 13.0133 13.0133 52.5984 90.0000 90.0000 120.0000 (P1) +C1 7.315741288 8.253422122 1.125020992 XXXX 1 c3a C 0.000 +C2 6.757289366 8.963888991 2.228078696 XXXX 1 c3a C 0.000 +C3 5.205142462 10.056483794 0.660575642 XXXX 1 c3a C 0.000 +C4 5.653718355 9.829908548 1.995856021 XXXX 1 c3a C 0.000 +C5 4.830847159 10.203425238 3.098913726 XXXX 1 c3a C 0.000 +C6 7.084020926 8.582047190 3.563359075 XXXX 1 c3a C 0.000 +C7 6.468444196 9.243633927 4.666416779 XXXX 1 c3a C 0.000 +C8 6.825785569 8.890273182 6.001697158 XXXX 1 c3a C 0.000 +C9 6.157344892 9.498400457 7.104754862 XXXX 1 c3a C 0.000 +C10 7.421149643 8.082165673 8.672257916 XXXX 1 c3a C 0.000 +C11 7.203300164 8.420145504 11.110595999 XXXX 1 c3a C 0.000 +C12 3.853186551 10.430748491 0.428352968 XXXX 1 c3a C 0.000 +C13 2.949938599 10.458584802 1.531410672 XXXX 1 c3a C 0.000 +C14 3.452459449 10.464013360 2.866691051 XXXX 1 c3a C 0.000 +C15 2.550023628 10.416670875 3.969748755 XXXX 1 c3a C 0.000 +C16 5.296704650 10.014921997 4.434194105 XXXX 1 c3a C 0.000 +C17 4.445632740 10.318744852 5.537251809 XXXX 1 c3a C 0.000 +C18 4.925547286 10.169618385 6.872532188 XXXX 1 c3a C 0.000 +C19 4.052165559 10.401644422 7.975589892 XXXX 1 c3a C 0.000 +C20 6.542822654 9.175966637 8.440035241 XXXX 1 c3a C 0.000 +C21 5.826144802 9.726425153 9.543092946 XXXX 1 c3a C 0.000 +C22 6.237090778 9.437150062 10.878373325 XXXX 1 c3a C 0.000 +C23 5.477136406 9.926129688 11.981431029 XXXX 1 c3a C 0.000 +C24 6.958110070 8.738846899 13.548934082 XXXX 1 c3a C 0.000 +C25 7.260387938 8.337368675 14.884214461 XXXX 1 c3a C 0.000 +C26 6.687276502 9.036063891 15.987272166 XXXX 1 c3a C 0.000 +C27 -0.640119683 8.498605985 0.834742648 XXXX 1 c3a C 0.000 +C28 1.577501988 10.168280482 1.299187998 XXXX 1 c3a C 0.000 +C29 0.762891824 9.777074650 2.402245702 XXXX 1 c3a C 0.000 +C30 1.206468378 10.013287508 3.737526081 XXXX 1 c3a C 0.000 +C31 0.427196446 9.555721143 4.840583785 XXXX 1 c3a C 0.000 +C32 3.050354070 10.463852676 5.305029134 XXXX 1 c3a C 0.000 +C33 2.154976803 10.341659087 6.408086839 XXXX 1 c3a C 0.000 +C34 2.649653682 10.430267551 7.743367218 XXXX 1 c3a C 0.000 +C35 1.767532537 10.234068649 8.846424922 XXXX 1 c3a C 0.000 +C36 4.542815316 10.292926945 9.310870271 XXXX 1 c3a C 0.000 +C37 3.653169092 10.451550141 10.413927975 XXXX 1 c3a C 0.000 +C38 4.151157911 10.383994167 11.749208354 XXXX 1 c3a C 0.000 +C39 3.251405088 10.468116573 12.852266059 XXXX 1 c3a C 0.000 +C40 5.910706135 9.672015611 13.316711408 XXXX 1 c3a C 0.000 +C41 5.112735449 10.096131759 14.419769112 XXXX 1 c3a C 0.000 +C42 5.565927874 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-0.515208174 2.608786113 43.621770442 XXXX 1 c3a C 0.000 +C460 0.113998817 1.960148860 44.724828147 XXXX 1 c3a C 0.000 +C461 -1.389909970 4.293369201 45.189273496 XXXX 1 c3a C 0.000 +C462 -1.059007045 3.452456021 46.292331200 XXXX 1 c3a C 0.000 +C463 -1.262321934 3.912042497 47.627611579 XXXX 1 c3a C 0.000 +C464 -0.862663338 3.101545903 48.730669284 XXXX 1 c3a C 0.000 +C465 -1.577542939 5.783822167 49.195114633 XXXX 1 c3a C 0.000 +C466 -1.520815484 4.881927651 50.298172337 XXXX 1 c3a C 0.000 +C467 -1.573199388 5.381740217 51.633452716 XXXX 1 c3a C 0.000 +C468 7.652735444 7.636155930 10.007538295 XXXX 1 c3a C 0.000 +C469 7.471159023 7.994929905 12.445876378 XXXX 1 c3a C 0.000 +C470 8.054680281 6.188711104 14.013379432 XXXX 1 c3a C 0.000 +C471 7.867668205 7.072825466 15.116437136 XXXX 1 c3a C 0.000 +C472 7.992031588 6.585906148 16.451717515 XXXX 1 c3a C 0.000 +C473 7.732174757 7.451415333 17.554775219 XXXX 1 c3a C 0.000 +C474 7.992790098 4.687769472 18.019220568 XXXX 1 c3a C 0.000 +C475 8.086267575 5.586598535 19.122278273 XXXX 1 c3a C 0.000 +C476 8.055121326 5.085014459 20.457558652 XXXX 1 c3a C 0.000 +C477 8.073560151 5.988503105 21.560616356 XXXX 1 c3a C 0.000 +C478 7.473043811 3.278329877 22.025061705 XXXX 1 c3a C 0.000 +C479 7.837980426 4.105042033 23.128119409 XXXX 1 c3a C 0.000 +C480 7.654333437 3.637248855 24.463399788 XXXX 1 c3a C 0.000 +C481 7.949286631 4.491435214 25.566457493 XXXX 1 c3a C 0.000 +C482 6.545651641 2.096551581 26.030902842 XXXX 1 c3a C 0.000 +C483 7.146792601 2.771282097 27.133960546 XXXX 1 c3a C 0.000 +C484 6.828386135 2.382471094 28.469240925 XXXX 1 c3a C 0.000 +C485 7.371359671 3.104836280 29.572298629 XXXX 1 c3a C 0.000 +C486 5.300204540 1.256600574 30.036743979 XXXX 1 c3a C 0.000 +C487 6.079476472 1.714166939 31.139801683 XXXX 1 c3a C 0.000 +C488 5.657070265 1.441899295 32.475082062 XXXX 1 c3a C 0.000 +C489 6.395610049 1.962659038 33.578139766 XXXX 1 c3a C 0.000 +C490 3.857019236 0.839620532 34.042585115 XXXX 1 c3a C 0.000 +C491 4.739140381 1.035819433 35.145642820 XXXX 1 c3a C 0.000 +C492 4.253541090 0.906397631 36.480923199 XXXX 1 c3a C 0.000 +C493 5.116300301 1.175243807 37.583980903 XXXX 1 c3a C 0.000 +C494 2.355515007 0.885893915 38.048426252 XXXX 1 c3a C 0.000 +C495 3.255267830 0.801771509 39.151483957 XXXX 1 c3a C 0.000 +C496 2.753386897 0.827698375 40.486764335 XXXX 1 c3a C 0.000 +C497 3.657018466 0.818659032 41.589822040 XXXX 1 c3a C 0.000 +C498 0.940745044 1.390950474 42.054267389 XXXX 1 c3a C 0.000 +C499 1.771208700 1.034633426 43.157325093 XXXX 1 c3a C 0.000 +C500 1.301530456 1.213404289 44.492605472 XXXX 1 c3a C 0.000 +C501 2.158738830 0.927352673 45.595663177 XXXX 1 c3a C 0.000 +C502 -0.250616448 2.305999091 46.060108526 XXXX 1 c3a C 0.000 +C503 0.430330891 1.711909499 47.163166230 XXXX 1 c3a C 0.000 +C504 0.038228722 2.026254155 48.498446609 XXXX 1 c3a C 0.000 +C505 0.766203071 1.490824356 49.601504313 XXXX 1 c3a C 0.000 +C506 -1.103477693 3.542641267 50.065949662 XXXX 1 c3a C 0.000 +C507 -0.637829759 2.768171305 51.169007367 XXXX 1 c3a C 0.000 +C508 -0.914476725 3.187722409 52.504287746 XXXX 1 c3a C 0.000 +C509 7.896582888 6.976518881 18.890055598 XXXX 1 c3a C 0.000 +C510 7.565679963 7.817432061 19.993113302 XXXX 1 c3a C 0.000 +C511 7.768994852 7.357845585 21.328393681 XXXX 1 c3a C 0.000 +C512 8.084215857 5.486065915 22.895896735 XXXX 1 c3a C 0.000 +C513 8.027488402 6.387960431 23.998954439 XXXX 1 c3a C 0.000 +C514 8.079872306 5.888147866 25.334234818 XXXX 1 c3a C 0.000 +C515 7.948371222 6.782205575 26.437292522 XXXX 1 c3a C 0.000 +C516 7.805160514 4.009995357 26.901737872 XXXX 1 c3a C 0.000 +C517 8.028088699 4.885743464 28.004795576 XXXX 1 c3a C 0.000 +C518 7.924481057 4.393989328 29.340075955 XXXX 1 c3a C 0.000 +C519 8.073841181 5.285237484 30.443133659 XXXX 1 c3a C 0.000 +C520 7.086375071 2.690903373 30.907579008 XXXX 1 c3a C 0.000 +C521 7.567422862 3.455903206 32.010636713 XXXX 1 c3a C 0.000 +C522 7.317832717 3.019713530 33.345917092 XXXX 1 c3a C 0.000 +C523 7.733625077 3.822052882 34.448974796 XXXX 1 c3a C 0.000 +C524 5.997297974 1.656221173 34.913420145 XXXX 1 c3a C 0.000 +C525 6.689993630 2.236569732 36.016477849 XXXX 1 c3a C 0.000 +C526 6.318532700 1.898082730 37.351758228 XXXX 1 c3a C 0.000 +C527 6.960589571 2.534003084 38.454815933 XXXX 1 c3a C 0.000 +C528 4.643139790 1.005904491 38.919261282 XXXX 1 c3a C 0.000 +C529 5.480565274 1.345537058 40.022318986 XXXX 1 c3a C 0.000 +C530 5.023118634 1.137452350 41.357599365 XXXX 1 c3a C 0.000 +C531 5.829413951 1.545520462 42.460657069 XXXX 1 c3a C 0.000 +C532 3.154719307 0.802777331 42.925102419 XXXX 1 c3a C 0.000 +C533 4.055974921 0.868883618 44.028160123 XXXX 1 c3a C 0.000 +C534 3.556734319 0.811303280 45.363440502 XXXX 1 c3a C 0.000 +C535 4.449375722 0.952097627 46.466498206 XXXX 1 c3a C 0.000 +C536 1.675825759 1.066462844 46.930943555 XXXX 1 c3a C 0.000 +C537 2.553845478 0.852656636 48.034001260 XXXX 1 c3a C 0.000 +C538 2.061040178 0.951143231 49.369281639 XXXX 1 c3a C 0.000 +C539 2.953793820 0.811062340 50.472339343 XXXX 1 c3a C 0.000 +C540 0.349328026 1.771487625 50.936784692 XXXX 1 c3a C 0.000 +C541 1.119290537 1.298423724 52.039842397 XXXX 1 c3a C 0.000 +C542 7.610150611 7.727246815 23.766731765 XXXX 1 c3a C 0.000 +C543 8.042120737 6.288477206 27.772572901 XXXX 1 c3a C 0.000 +C544 7.836756241 7.168509675 28.875630606 XXXX 1 c3a C 0.000 +C545 7.971222457 6.684282961 30.210910985 XXXX 1 c3a C 0.000 +C546 7.693416029 7.544198835 31.313968689 XXXX 1 c3a C 0.000 +C547 8.011469160 4.786572863 31.778414038 XXXX 1 c3a C 0.000 +C548 8.086227393 5.687152081 32.881471742 XXXX 1 c3a C 0.000 +C549 8.065522714 5.185028600 34.216752121 XXXX 1 c3a C 0.000 +C550 8.065161598 6.088705308 35.319809826 XXXX 1 c3a C 0.000 +C551 7.521156984 3.366625629 35.784255175 XXXX 1 c3a C 0.000 +C552 7.868815907 4.200750916 36.887312879 XXXX 1 c3a C 0.000 +C553 7.694940515 3.729238433 38.222593258 XXXX 1 c3a C 0.000 +C554 7.972059597 4.589376060 39.325650962 XXXX 1 c3a C 0.000 +C555 6.618550940 2.165809862 39.790096312 XXXX 1 c3a C 0.000 +C556 7.205524876 2.852900337 40.893154016 XXXX 1 c3a C 0.000 +C557 6.895276047 2.457549433 42.228434395 XXXX 1 c3a C 0.000 +C558 7.423104168 3.191054168 43.331492099 XXXX 1 c3a C 0.000 +C559 5.390847510 1.300130670 43.795937448 XXXX 1 c3a C 0.000 +C560 6.160431695 1.773809785 44.898995153 XXXX 1 c3a C 0.000 +C561 5.743781094 1.492813433 46.234275532 XXXX 1 c3a C 0.000 +C562 6.471327287 2.028824868 47.337333236 XXXX 1 c3a C 0.000 +C563 3.956649290 0.853217207 47.801778585 XXXX 1 c3a C 0.000 +C564 4.834497852 1.067725073 48.904836290 XXXX 1 c3a C 0.000 +C565 4.351696115 0.928228995 50.240116668 XXXX 1 c3a C 0.000 +C566 5.208675598 1.214965613 51.343174373 XXXX 1 c3a C 0.000 +C567 2.454507359 0.868243660 51.807619722 XXXX 1 c3a C 0.000 +C568 7.867668205 7.072825466 32.649249068 XXXX 1 c3a C 0.000 +C569 7.519342748 7.906672634 33.752306772 XXXX 1 c3a C 0.000 +C570 7.732174757 7.451415333 35.087587151 XXXX 1 c3a C 0.000 +C571 8.086267575 5.586598535 36.655090205 XXXX 1 c3a C 0.000 +C572 8.010789610 6.487117718 37.758147909 XXXX 1 c3a C 0.000 +C573 8.073560151 5.988503105 39.093428288 XXXX 1 c3a C 0.000 +C574 7.923487776 6.879631605 40.196485992 XXXX 1 c3a C 0.000 +C575 7.837980426 4.105042033 40.660931341 XXXX 1 c3a C 0.000 +C576 8.042641521 4.985238351 41.763989046 XXXX 1 c3a C 0.000 +C577 7.949286631 4.491435214 43.099269425 XXXX 1 c3a C 0.000 +C578 8.080073128 5.385597736 44.202327129 XXXX 1 c3a C 0.000 +C579 7.146792601 2.771282097 44.666772478 XXXX 1 c3a C 0.000 +C580 7.611821419 3.546123965 45.769830182 XXXX 1 c3a C 0.000 +C581 7.371359671 3.104836280 47.105110561 XXXX 1 c3a C 0.000 +C582 7.770370378 3.915652028 48.208168266 XXXX 1 c3a C 0.000 +C583 6.079476472 1.714166939 48.672613615 XXXX 1 c3a C 0.000 +C584 6.759948789 2.308800565 49.775671319 XXXX 1 c3a C 0.000 +C585 6.395610049 1.962659038 51.110951698 XXXX 1 c3a C 0.000 +C586 7.024298438 2.611798955 52.214009402 XXXX 1 c3a C 0.000 +C587 7.565679963 7.817432061 37.525925234 XXXX 1 c3a C 0.000 +C588 8.027488402 6.387960431 41.531766371 XXXX 1 c3a C 0.000 +C589 7.803860378 7.263530091 42.634824075 XXXX 1 c3a C 0.000 +C590 7.948371222 6.782205575 43.970104454 XXXX 1 c3a C 0.000 +C591 7.652735444 7.636155930 45.073162159 XXXX 1 c3a C 0.000 +C592 8.028088699 4.885743464 45.537607508 XXXX 1 c3a C 0.000 +C593 8.084095329 5.787683029 46.640665212 XXXX 1 c3a C 0.000 +C594 8.073841181 5.285237484 47.975945591 XXXX 1 c3a C 0.000 +C595 8.054680281 6.188711104 49.079003295 XXXX 1 c3a C 0.000 +C596 7.567422862 3.455903206 49.543448645 XXXX 1 c3a C 0.000 +C597 7.897653612 4.297080580 50.646506349 XXXX 1 c3a C 0.000 +C598 7.733625077 3.822052882 51.981786728 XXXX 1 c3a C 0.000 +C599 7.836756241 7.168509675 46.408442538 XXXX 1 c3a C 0.000 +C600 7.471159023 7.994929905 47.511500242 XXXX 1 c3a C 0.000 +C601 7.693416029 7.544198835 48.846780621 XXXX 1 c3a C 0.000 +C602 8.086227393 5.687152081 50.414283674 XXXX 1 c3a C 0.000 +C603 7.992031588 6.585906148 51.517341379 XXXX 1 c3a C 0.000 +C604 7.519342748 7.906672634 51.285118704 XXXX 1 c3a C 0.000 +end +end diff --git a/tools/msi2lmp/test/cnt-hexagonal-class2a.mdf b/tools/msi2lmp/test/cnt-hexagonal-class2a.mdf new file mode 100644 index 0000000000..d4e0c8ec56 --- /dev/null +++ b/tools/msi2lmp/test/cnt-hexagonal-class2a.mdf @@ -0,0 +1,632 @@ +!BIOSYM molecular_data 4 + +!Date: Thu Mar 06 14:59:32 2014 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule Chiralnanotube_9_5_ + +XXXX_1:C1 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C210%00-1#1/1.5 C370/1.5 +XXXX_1:C2 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C4/1.5 C6/1.5 +XXXX_1:C3 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C12/1.5 C263%00-1#1/1.5 +XXXX_1:C4 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C3/1.5 C5/1.5 +XXXX_1:C5 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C14/1.5 C16/1.5 +XXXX_1:C6 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C7/1.5 C372/1.5 +XXXX_1:C7 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C8/1.5 C16/1.5 +XXXX_1:C8 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C9/1.5 C423/1.5 +XXXX_1:C9 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C18/1.5 C20/1.5 +XXXX_1:C10 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C424/1.5 C468/1.5 +XXXX_1:C11 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C468/1.5 C469/1.5 +XXXX_1:C12 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C3/1.5 C13/1.5 C315%00-1#1/1.5 +XXXX_1:C13 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12/1.5 C14/1.5 C28/1.5 +XXXX_1:C14 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C5/1.5 C13/1.5 C15/1.5 +XXXX_1:C15 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C14/1.5 C30/1.5 C32/1.5 +XXXX_1:C16 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C5/1.5 C17/1.5 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? 0 0 0.0000 0 1 8 1.0000 0.0000 C561/1.5 C581/1.5 C583/1.5 +XXXX_1:C563 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C537/1.5 C564/1.5 +XXXX_1:C564 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C563/1.5 C565/1.5 C583/1.5 +XXXX_1:C565 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C539/1.5 C564/1.5 C566/1.5 +XXXX_1:C566 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C565/1.5 C211%001#1/1.5 C585/1.5 +XXXX_1:C567 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160%001#1/1.5 C541/1.5 C539/1.5 +XXXX_1:C568 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C548/1.5 C546/1.5 C569/1.5 +XXXX_1:C569 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C568/1.5 C570/1.5 +XXXX_1:C570 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C569/1.5 C550/1.5 C115/1.5 +XXXX_1:C571 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C552/1.5 C550/1.5 C572/1.5 +XXXX_1:C572 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C571/1.5 C573/1.5 C587/1.5 +XXXX_1:C573 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C572/1.5 C574/1.5 +XXXX_1:C574 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C573/1.5 C588/1.5 +XXXX_1:C575 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C556/1.5 C576/1.5 +XXXX_1:C576 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C575/1.5 C577/1.5 C588/1.5 +XXXX_1:C577 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C558/1.5 C576/1.5 C578/1.5 +XXXX_1:C578 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C577/1.5 C590/1.5 C592/1.5 +XXXX_1:C579 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C560/1.5 C558/1.5 C580/1.5 +XXXX_1:C580 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C579/1.5 C581/1.5 C592/1.5 +XXXX_1:C581 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C562/1.5 C580/1.5 C582/1.5 +XXXX_1:C582 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C581/1.5 C594/1.5 C596/1.5 +XXXX_1:C583 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C564/1.5 C562/1.5 C584/1.5 +XXXX_1:C584 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C583/1.5 C585/1.5 C596/1.5 +XXXX_1:C585 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C584/1.5 C566/1.5 C586/1.5 +XXXX_1:C586 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C585/1.5 C264%001#1/1.5 C598/1.5 +XXXX_1:C587 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C572/1.5 C115/1.5 +XXXX_1:C588 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C576/1.5 C574/1.5 C589/1.5 +XXXX_1:C589 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C588/1.5 C590/1.5 +XXXX_1:C590 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C589/1.5 C578/1.5 C591/1.5 +XXXX_1:C591 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C590/1.5 C599/1.5 +XXXX_1:C592 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C580/1.5 C578/1.5 C593/1.5 +XXXX_1:C593 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C592/1.5 C594/1.5 C599/1.5 +XXXX_1:C594 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C593/1.5 C595/1.5 +XXXX_1:C595 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C594/1.5 C601/1.5 C602/1.5 +XXXX_1:C596 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C584/1.5 C597/1.5 +XXXX_1:C597 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C596/1.5 C598/1.5 C602/1.5 +XXXX_1:C598 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C586/1.5 C316%001#1/1.5 C597/1.5 +XXXX_1:C599 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C593/1.5 C591/1.5 C600/1.5 +XXXX_1:C600 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C599/1.5 C207/1.5 C601/1.5 +XXXX_1:C601 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C595/1.5 C600/1.5 C209/1.5 +XXXX_1:C602 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C597/1.5 C595/1.5 C603/1.5 +XXXX_1:C603 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C369%001#1/1.5 C602/1.5 C604/1.5 +XXXX_1:C604 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C210/1.5 C603/1.5 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/cnt-hexagonal-class2b.car b/tools/msi2lmp/test/cnt-hexagonal-class2b.car new file mode 100644 index 0000000000..f409efeb76 --- /dev/null +++ b/tools/msi2lmp/test/cnt-hexagonal-class2b.car @@ -0,0 +1,611 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Thu Mar 06 14:59:32 2014 +PBC 13.0133 13.0133 52.5984 90.0000 90.0000 120.0000 (P1) +C1 7.315741288 8.253422122 1.125020992 XXXX 1 cp C 0.000 +C2 6.757289366 8.963888991 2.228078696 XXXX 1 cp C 0.000 +C3 5.205142462 10.056483794 0.660575642 XXXX 1 cp C 0.000 +C4 5.653718355 9.829908548 1.995856021 XXXX 1 cp C 0.000 +C5 4.830847159 10.203425238 3.098913726 XXXX 1 cp C 0.000 +C6 7.084020926 8.582047190 3.563359075 XXXX 1 cp C 0.000 +C7 6.468444196 9.243633927 4.666416779 XXXX 1 cp C 0.000 +C8 6.825785569 8.890273182 6.001697158 XXXX 1 cp C 0.000 +C9 6.157344892 9.498400457 7.104754862 XXXX 1 cp C 0.000 +C10 7.421149643 8.082165673 8.672257916 XXXX 1 cp C 0.000 +C11 7.203300164 8.420145504 11.110595999 XXXX 1 cp C 0.000 +C12 3.853186551 10.430748491 0.428352968 XXXX 1 cp C 0.000 +C13 2.949938599 10.458584802 1.531410672 XXXX 1 cp C 0.000 +C14 3.452459449 10.464013360 2.866691051 XXXX 1 cp C 0.000 +C15 2.550023628 10.416670875 3.969748755 XXXX 1 cp C 0.000 +C16 5.296704650 10.014921997 4.434194105 XXXX 1 cp C 0.000 +C17 4.445632740 10.318744852 5.537251809 XXXX 1 cp C 0.000 +C18 4.925547286 10.169618385 6.872532188 XXXX 1 cp C 0.000 +C19 4.052165559 10.401644422 7.975589892 XXXX 1 cp C 0.000 +C20 6.542822654 9.175966637 8.440035241 XXXX 1 cp C 0.000 +C21 5.826144802 9.726425153 9.543092946 XXXX 1 cp C 0.000 +C22 6.237090778 9.437150062 10.878373325 XXXX 1 cp C 0.000 +C23 5.477136406 9.926129688 11.981431029 XXXX 1 cp C 0.000 +C24 6.958110070 8.738846899 13.548934082 XXXX 1 cp C 0.000 +C25 7.260387938 8.337368675 14.884214461 XXXX 1 cp C 0.000 +C26 6.687276502 9.036063891 15.987272166 XXXX 1 cp C 0.000 +C27 -0.640119683 8.498605985 0.834742648 XXXX 1 cp C 0.000 +C28 1.577501988 10.168280482 1.299187998 XXXX 1 cp C 0.000 +C29 0.762891824 9.777074650 2.402245702 XXXX 1 cp C 0.000 +C30 1.206468378 10.013287508 3.737526081 XXXX 1 cp C 0.000 +C31 0.427196446 9.555721143 4.840583785 XXXX 1 cp C 0.000 +C32 3.050354070 10.463852676 5.305029134 XXXX 1 cp C 0.000 +C33 2.154976803 10.341659087 6.408086839 XXXX 1 cp C 0.000 +C34 2.649653682 10.430267551 7.743367218 XXXX 1 cp C 0.000 +C35 1.767532537 10.234068649 8.846424922 XXXX 1 cp C 0.000 +C36 4.542815316 10.292926945 9.310870271 XXXX 1 cp C 0.000 +C37 3.653169092 10.451550141 10.413927975 XXXX 1 cp C 0.000 +C38 4.151157911 10.383994167 11.749208354 XXXX 1 cp C 0.000 +C39 3.251405088 10.468116573 12.852266059 XXXX 1 cp C 0.000 +C40 5.910706135 9.672015611 13.316711408 XXXX 1 cp C 0.000 +C41 5.112735449 10.096131759 14.419769112 XXXX 1 cp C 0.000 +C42 5.565927874 9.878937609 15.755049491 XXXX 1 cp C 0.000 +C43 4.735464219 10.235254657 16.858107195 XXXX 1 cp C 0.000 +C44 7.021881092 8.661101970 17.322552545 XXXX 1 cp C 0.000 +C45 6.392674101 9.309739222 18.425610249 XXXX 1 cp C 0.000 +C46 6.757289366 8.963888991 19.760890628 XXXX 1 cp C 0.000 +C47 6.076342027 9.557978583 20.863948332 XXXX 1 cp C 0.000 +C48 7.369336256 8.168342179 22.431451386 XXXX 1 cp C 0.000 +C49 7.144502677 8.501716778 24.869789469 XXXX 1 cp C 0.000 +C50 -1.298487596 7.259892725 0.602519974 XXXX 1 cp C 0.000 +C51 -1.521415781 6.384144618 1.705577678 XXXX 1 cp C 0.000 +C52 -0.321713217 8.887416988 2.170023027 XXXX 1 cp C 0.000 +C53 -0.864686753 8.165051802 3.273080732 XXXX 1 cp C 0.000 +C54 -0.579702153 8.578984709 4.608361111 XXXX 1 cp C 0.000 +C55 -1.060749944 7.813984876 5.711418815 XXXX 1 cp C 0.000 +C56 0.849602653 9.827988788 6.175864164 XXXX 1 cp C 0.000 +C57 0.111062869 9.307229044 7.278921868 XXXX 1 cp C 0.000 +C58 0.509374944 9.613666909 8.614202247 XXXX 1 cp C 0.000 +C59 -0.183320712 9.033318350 9.717259952 XXXX 1 cp C 0.000 +C60 2.253131828 10.363490451 10.181705301 XXXX 1 cp C 0.000 +C61 1.390372617 10.094644275 11.284763005 XXXX 1 cp C 0.000 +C62 1.863533128 10.263983591 12.620043384 XXXX 1 cp C 0.000 +C63 1.026107644 9.924351024 13.723101088 XXXX 1 cp C 0.000 +C64 3.753286021 10.442189707 14.187546438 XXXX 1 cp C 0.000 +C65 2.849654452 10.451229051 15.290604142 XXXX 1 cp C 0.000 +C66 3.351953611 10.467110751 16.625884521 XXXX 1 cp C 0.000 +C67 2.450697997 10.401004464 17.728942225 XXXX 1 cp C 0.000 +C68 5.205142462 10.056483794 18.193387574 XXXX 1 cp C 0.000 +C69 4.347934088 10.342535409 19.296445279 XXXX 1 cp C 0.000 +C70 4.830847159 10.203425238 20.631725658 XXXX 1 cp C 0.000 +C71 3.952827440 10.417231446 21.734783362 XXXX 1 cp C 0.000 +C72 6.468444196 9.243633927 22.199228711 XXXX 1 cp C 0.000 +C73 5.740469847 9.779063726 23.302286415 XXXX 1 cp C 0.000 +C74 6.157344892 9.498400457 24.637566794 XXXX 1 cp C 0.000 +C75 5.387382381 9.971464358 25.740624499 XXXX 1 cp C 0.000 +C76 7.421149643 8.082165673 26.205069848 XXXX 1 cp C 0.000 +C77 6.892735463 8.815248326 27.308127552 XXXX 1 cp C 0.000 +C78 7.203300164 8.420145504 28.643407931 XXXX 1 cp C 0.000 +C79 6.615777283 9.106766641 29.746465635 XXXX 1 cp C 0.000 +C80 -1.441698304 4.487682507 0.138074625 XXXX 1 cp C 0.000 +C81 -1.535447819 4.981410876 1.473355003 XXXX 1 cp C 0.000 +C82 -1.330083323 4.101378407 2.576412708 XXXX 1 cp C 0.000 +C83 -1.417808139 6.875898754 3.040858057 XXXX 1 cp C 0.000 +C84 -1.567168263 5.984650598 4.143915761 XXXX 1 cp C 0.000 +C85 -1.504796242 6.483315220 5.479196140 XXXX 1 cp C 0.000 +C86 -1.579554475 5.582736001 6.582253845 XXXX 1 cp C 0.000 +C87 -0.811159799 8.250174552 7.046699194 XXXX 1 cp C 0.000 +C88 -1.226952159 7.447835200 8.149756898 XXXX 1 cp C 0.000 +C89 -1.014484066 7.903262454 9.485037277 XXXX 1 cp C 0.000 +C90 -1.362142989 7.069137166 10.588094981 XXXX 1 cp C 0.000 +C91 0.188140218 9.371805352 11.052540331 XXXX 1 cp C 0.000 +C92 -0.453916653 8.735884998 12.155598035 XXXX 1 cp C 0.000 +C93 -0.111878022 9.104078220 13.490878414 XXXX 1 cp C 0.000 +C94 -0.698851958 8.416987745 14.593936118 XXXX 1 cp C 0.000 +C95 1.483554284 10.132435732 15.058381467 XXXX 1 cp C 0.000 +C96 0.677258967 9.724367620 16.161439172 XXXX 1 cp C 0.000 +C97 1.115825408 9.969757412 17.496719551 XXXX 1 cp C 0.000 +C98 0.346241223 9.496078297 18.599777255 XXXX 1 cp C 0.000 +C99 2.949938599 10.458584802 19.064222604 XXXX 1 cp C 0.000 +C100 2.057297196 10.317790455 20.167280308 XXXX 1 cp C 0.000 +C101 2.550023628 10.416670875 21.502560687 XXXX 1 cp C 0.000 +C102 1.672175066 10.202163009 22.605618392 XXXX 1 cp C 0.000 +C103 4.445632740 10.318744852 23.070063741 XXXX 1 cp C 0.000 +C104 3.552879098 10.458825742 24.173121445 XXXX 1 cp C 0.000 +C105 4.052165559 10.401644422 25.508401824 XXXX 1 cp C 0.000 +C106 3.150857400 10.467030392 26.611459528 XXXX 1 cp C 0.000 +C107 5.826144802 9.726425153 27.075904878 XXXX 1 cp C 0.000 +C108 5.019523608 10.133848731 28.178962582 XXXX 1 cp C 0.000 +C109 5.477136406 9.926129688 29.514242961 XXXX 1 cp C 0.000 +C110 4.639439750 10.265092864 30.617300665 XXXX 1 cp C 0.000 +C111 6.958110070 8.738846899 31.081746014 XXXX 1 cp C 0.000 +C112 6.315545167 9.374253909 32.184803719 XXXX 1 cp C 0.000 +C113 6.687276502 9.036063891 33.520084098 XXXX 1 cp C 0.000 +C114 5.994117244 9.615858652 34.623141802 XXXX 1 cp C 0.000 +C115 7.315741288 8.253422122 36.190644855 XXXX 1 cp C 0.000 +C116 7.084020926 8.582047190 38.628982939 XXXX 1 cp C 0.000 +C117 -0.386062545 2.454639756 1.008909654 XXXX 1 cp C 0.000 +C118 -0.696627246 2.849742579 2.344190033 XXXX 1 cp C 0.000 +C119 -0.109104364 2.163121441 3.447247738 XXXX 1 cp C 0.000 +C120 -1.464549539 4.585605121 3.911693087 XXXX 1 cp C 0.000 +C121 -1.186743111 3.725689247 5.014750791 XXXX 1 cp C 0.000 +C122 -1.360995287 4.197062616 6.350031170 XXXX 1 cp C 0.000 +C123 -1.012669830 3.363215449 7.453088874 XXXX 1 cp C 0.000 +C124 -1.558849796 6.084859482 7.917534224 XXXX 1 cp C 0.000 +C125 -1.558488680 5.181182774 9.020591928 XXXX 1 cp C 0.000 +C126 -1.579594657 5.683289547 10.355872307 XXXX 1 cp C 0.000 +C127 -1.504116692 4.782770364 11.458930011 XXXX 1 cp C 0.000 +C128 -1.188267597 7.540649649 11.923375360 XXXX 1 cp C 0.000 +C129 -1.465386679 6.680512022 13.026433065 XXXX 1 cp C 0.000 +C130 -1.331307508 7.164846049 14.361713444 XXXX 1 cp C 0.000 +C131 -1.535968603 6.284649731 15.464771148 XXXX 1 cp C 0.000 +C132 -0.388603129 8.812338649 15.929216497 XXXX 1 cp C 0.000 +C133 -0.916431250 8.078833914 17.032274201 XXXX 1 cp C 0.000 +C134 -0.640119683 8.498605985 18.367554580 XXXX 1 cp C 0.000 +C135 -1.105148501 7.723764117 19.470612285 XXXX 1 cp C 0.000 +C136 0.762891824 9.777074650 19.935057634 XXXX 1 cp C 0.000 +C137 0.035345631 9.241063214 21.038115338 XXXX 1 cp C 0.000 +C138 0.427196446 9.555721143 22.373395717 XXXX 1 cp C 0.000 +C139 -0.253275871 8.961087518 23.476453421 XXXX 1 cp C 0.000 +C140 2.154976803 10.341659087 23.940898771 XXXX 1 cp C 0.000 +C141 1.297997320 10.054922470 25.043956475 XXXX 1 cp C 0.000 +C142 1.767532537 10.234068649 26.379236854 XXXX 1 cp C 0.000 +C143 0.937353920 9.877087996 27.482294558 XXXX 1 cp C 0.000 +C144 3.653169092 10.451550141 27.946739907 XXXX 1 cp C 0.000 +C145 2.749545036 10.441788605 29.049797612 XXXX 1 cp C 0.000 +C146 3.251405088 10.468116573 30.385077991 XXXX 1 cp C 0.000 +C147 2.351719783 10.383275098 31.488135695 XXXX 1 cp C 0.000 +C148 5.112735449 10.096131759 31.952581044 XXXX 1 cp C 0.000 +C149 4.249761647 10.364288319 33.055638748 XXXX 1 cp C 0.000 +C150 4.735464219 10.235254657 34.390919127 XXXX 1 cp C 0.000 +C151 3.853186551 10.430748491 35.493976832 XXXX 1 cp C 0.000 +C152 6.392674101 9.309739222 35.958422181 XXXX 1 cp C 0.000 +C153 5.653718355 9.829908548 37.061479885 XXXX 1 cp C 0.000 +C154 6.076342027 9.557978583 38.396760264 XXXX 1 cp C 0.000 +C155 5.296704650 10.014921997 39.499817968 XXXX 1 cp C 0.000 +C156 7.369336256 8.168342179 39.964263318 XXXX 1 cp C 0.000 +C157 6.825785569 8.890273182 41.067321022 XXXX 1 cp C 0.000 +C158 7.144502677 8.501716778 42.402601401 XXXX 1 cp C 0.000 +C159 6.542822654 9.175966637 43.505659105 XXXX 1 cp C 0.000 +C160 3.355815518 0.802857691 0.312241631 XXXX 1 cp C 0.000 +C161 0.680528117 1.543462929 0.776686980 XXXX 1 cp C 0.000 +C162 1.487149310 1.136039351 1.879744684 XXXX 1 cp C 0.000 +C163 1.029536513 1.343758395 3.215025063 XXXX 1 cp C 0.000 +C164 1.867233168 1.004795218 4.318082767 XXXX 1 cp C 0.000 +C165 -0.451437152 2.531041183 4.782528116 XXXX 1 cp C 0.000 +C166 0.191127751 1.895634174 5.885585821 XXXX 1 cp C 0.000 +C167 -0.180603584 2.233824191 7.220866200 XXXX 1 cp C 0.000 +C168 0.512555674 1.654029430 8.323923904 XXXX 1 cp C 0.000 +C169 -1.225501839 3.818472749 8.788369253 XXXX 1 cp C 0.000 +C170 -0.809068370 3.016465961 9.891426958 XXXX 1 cp C 0.000 +C171 -1.059007045 3.452456021 11.226707336 XXXX 1 cp C 0.000 +C172 -0.577348008 2.687840893 12.329765041 XXXX 1 cp C 0.000 +C173 -1.566887233 5.281384978 12.794210390 XXXX 1 cp C 0.000 +C174 -1.416814858 4.390256477 13.897268094 XXXX 1 cp C 0.000 +C175 -1.520815484 4.881927651 15.232548473 XXXX 1 cp C 0.000 +C176 -1.297187460 4.006357991 16.335606178 XXXX 1 cp C 0.000 +C177 -1.442613713 6.778452868 16.800051527 XXXX 1 cp C 0.000 +C178 -1.573400210 5.884290347 17.903109231 XXXX 1 cp C 0.000 +C179 -1.521415781 6.384144618 19.238389610 XXXX 1 cp C 0.000 +C180 -1.577422411 5.482205053 20.341447314 XXXX 1 cp C 0.000 +C181 -0.864686753 8.165051802 20.805892664 XXXX 1 cp C 0.000 +C182 -1.263697460 7.354236054 21.908950368 XXXX 1 cp C 0.000 +C183 -1.060749944 7.813984876 23.244230747 XXXX 1 cp C 0.000 +C184 -1.390980694 6.972807502 24.347288451 XXXX 1 cp C 0.000 +C185 0.111062869 9.307229044 24.811733800 XXXX 1 cp C 0.000 +C186 -0.517625520 8.658089127 25.914791505 XXXX 1 cp C 0.000 +C187 -0.183320712 9.033318350 27.250071884 XXXX 1 cp C 0.000 +C188 -0.755873557 8.334165318 28.353129588 XXXX 1 cp C 0.000 +C189 1.390372617 10.094644275 28.817574937 XXXX 1 cp C 0.000 +C190 0.592741145 9.669890513 29.920632641 XXXX 1 cp C 0.000 +C191 1.026107644 9.924351024 31.255913020 XXXX 1 cp C 0.000 +C192 0.266544315 9.434764187 32.358970725 XXXX 1 cp C 0.000 +C193 2.849654452 10.451229051 32.823416074 XXXX 1 cp C 0.000 +C194 1.960135286 10.291894887 33.926473778 XXXX 1 cp C 0.000 +C195 2.450697997 10.401004464 35.261754157 XXXX 1 cp C 0.000 +C196 1.577501988 10.168280482 36.364811861 XXXX 1 cp C 0.000 +C197 4.347934088 10.342535409 36.829257211 XXXX 1 cp C 0.000 +C198 3.452459449 10.464013360 37.932314915 XXXX 1 cp C 0.000 +C199 3.952827440 10.417231446 39.267595294 XXXX 1 cp C 0.000 +C200 3.050354070 10.463852676 40.370652998 XXXX 1 cp C 0.000 +C201 5.740469847 9.779063726 40.835098347 XXXX 1 cp C 0.000 +C202 4.925547286 10.169618385 41.938156052 XXXX 1 cp C 0.000 +C203 5.387382381 9.971464358 43.273436431 XXXX 1 cp C 0.000 +C204 4.542815316 10.292926945 44.376494135 XXXX 1 cp C 0.000 +C205 6.892735463 8.815248326 44.840939484 XXXX 1 cp C 0.000 +C206 6.237090778 9.437150062 45.943997188 XXXX 1 cp C 0.000 +C207 6.615777283 9.106766641 47.279277567 XXXX 1 cp C 0.000 +C208 5.910706135 9.672015611 48.382335272 XXXX 1 cp C 0.000 +C209 7.260387938 8.337368675 49.949838325 XXXX 1 cp C 0.000 +C210 7.021881092 8.661101970 52.388176408 XXXX 1 cp C 0.000 +C211 4.739140381 1.035819433 0.080018956 XXXX 1 cp C 0.000 +C212 5.569318998 1.392800086 1.183076660 XXXX 1 cp C 0.000 +C213 2.853503826 0.818337941 1.647522009 XXXX 1 cp C 0.000 +C214 3.757127882 0.828099478 2.750579714 XXXX 1 cp C 0.000 +C215 3.255267830 0.801771509 4.085860093 XXXX 1 cp C 0.000 +C216 4.154953135 0.886612984 5.188917797 XXXX 1 cp C 0.000 +C217 1.393937470 1.173756323 5.653363146 XXXX 1 cp C 0.000 +C218 2.256911271 0.905599763 6.756420851 XXXX 1 cp C 0.000 +C219 1.771208700 1.034633426 8.091701229 XXXX 1 cp C 0.000 +C220 2.653486367 0.839139591 9.194758934 XXXX 1 cp C 0.000 +C221 0.113998817 1.960148860 9.659204283 XXXX 1 cp C 0.000 +C222 0.852954563 1.439979535 10.762261987 XXXX 1 cp C 0.000 +C223 0.430330891 1.711909499 12.097542366 XXXX 1 cp C 0.000 +C224 1.209968268 1.254966086 13.200600071 XXXX 1 cp C 0.000 +C225 -0.862663338 3.101545903 13.665045420 XXXX 1 cp C 0.000 +C226 -0.319112651 2.379614901 14.768103124 XXXX 1 cp C 0.000 +C227 -0.637829759 2.768171305 16.103383503 XXXX 1 cp C 0.000 +C228 -0.036149736 2.093921445 17.206441207 XXXX 1 cp C 0.000 +C229 -1.441698304 4.487682507 17.670886556 XXXX 1 cp C 0.000 +C230 -1.146062526 3.633732152 18.773944261 XXXX 1 cp C 0.000 +C231 -1.330083323 4.101378407 20.109224640 XXXX 1 cp C 0.000 +C232 -0.964486105 3.274958178 21.212282344 XXXX 1 cp C 0.000 +C233 -1.567168263 5.984650598 21.676727693 XXXX 1 cp C 0.000 +C234 -1.548007363 5.081176978 22.779785398 XXXX 1 cp C 0.000 +C235 -1.579554475 5.582736001 24.115065776 XXXX 1 cp C 0.000 +C236 -1.485358670 4.683981934 25.218123481 XXXX 1 cp C 0.000 +C237 -1.226952159 7.447835200 25.682568830 XXXX 1 cp C 0.000 +C238 -1.486117180 6.582118610 26.785626534 XXXX 1 cp C 0.000 +C239 -1.362142989 7.069137166 28.120906913 XXXX 1 cp C 0.000 +C240 -1.548448408 6.184873623 29.223964618 XXXX 1 cp C 0.000 +C241 -0.453916653 8.735884998 29.688409967 XXXX 1 cp C 0.000 +C242 -0.966370893 7.991558205 30.791467671 XXXX 1 cp C 0.000 +C243 -0.698851958 8.416987745 32.126748050 XXXX 1 cp C 0.000 +C244 -1.147660519 7.632639227 33.229805754 XXXX 1 cp C 0.000 +C245 0.677258967 9.724367620 33.694251104 XXXX 1 cp C 0.000 +C246 -0.038978723 9.173336501 34.797308808 XXXX 1 cp C 0.000 +C247 0.346241223 9.496078297 36.132589187 XXXX 1 cp C 0.000 +C248 -0.321713217 8.887416988 37.235646891 XXXX 1 cp C 0.000 +C249 2.057297196 10.317790455 37.700092240 XXXX 1 cp C 0.000 +C250 1.206468378 10.013287508 38.803149945 XXXX 1 cp C 0.000 +C251 1.672175066 10.202163009 40.138430324 XXXX 1 cp C 0.000 +C252 0.849602653 9.827988788 41.241488028 XXXX 1 cp C 0.000 +C253 3.552879098 10.458825742 41.705933377 XXXX 1 cp C 0.000 +C254 2.649653682 10.430267551 42.808991081 XXXX 1 cp C 0.000 +C255 3.150857400 10.467030392 44.144271460 XXXX 1 cp C 0.000 +C256 2.253131828 10.363490451 45.247329165 XXXX 1 cp C 0.000 +C257 5.019523608 10.133848731 45.711774514 XXXX 1 cp C 0.000 +C258 4.151157911 10.383994167 46.814832218 XXXX 1 cp C 0.000 +C259 4.639439750 10.265092864 48.150112597 XXXX 1 cp C 0.000 +C260 3.753286021 10.442189707 49.253170301 XXXX 1 cp C 0.000 +C261 6.315545167 9.374253909 49.717615651 XXXX 1 cp C 0.000 +C262 5.565927874 9.878937609 50.820673355 XXXX 1 cp C 0.000 +C263 5.994117244 9.615858652 52.155953734 XXXX 1 cp C 0.000 +C264 6.689993630 2.236569732 0.950853986 XXXX 1 cp C 0.000 +C265 7.262546475 2.935722764 2.053911690 XXXX 1 cp C 0.000 +C266 5.116300301 1.175243807 2.518357039 XXXX 1 cp C 0.000 +C267 5.913931773 1.599997569 3.621414743 XXXX 1 cp C 0.000 +C268 5.480565274 1.345537058 4.956695122 XXXX 1 cp C 0.000 +C269 6.240128603 1.835123895 6.059752827 XXXX 1 cp C 0.000 +C270 3.657018466 0.818659032 6.524198176 XXXX 1 cp C 0.000 +C271 4.546537632 0.977993195 7.627255880 XXXX 1 cp C 0.000 +C272 4.055974921 0.868883618 8.962536259 XXXX 1 cp C 0.000 +C273 4.929170930 1.101607601 10.065593964 XXXX 1 cp C 0.000 +C274 2.158738830 0.927352673 10.530039313 XXXX 1 cp C 0.000 +C275 3.054213469 0.805874722 11.633097017 XXXX 1 cp C 0.000 +C276 2.553845478 0.852656636 12.968377396 XXXX 1 cp C 0.000 +C277 3.456318848 0.806035406 14.071435100 XXXX 1 cp C 0.000 +C278 0.766203071 1.490824356 14.535880449 XXXX 1 cp C 0.000 +C279 1.581125632 1.100269697 15.638938154 XXXX 1 cp C 0.000 +C280 1.119290537 1.298423724 16.974218533 XXXX 1 cp C 0.000 +C281 1.963857602 0.976961137 18.077276237 XXXX 1 cp C 0.000 +C282 -0.386062545 2.454639756 18.541721586 XXXX 1 cp C 0.000 +C283 0.269582140 1.832738021 19.644779291 XXXX 1 cp C 0.000 +C284 -0.109104364 2.163121441 20.980059669 XXXX 1 cp C 0.000 +C285 0.595966783 1.597872471 22.083117374 XXXX 1 cp C 0.000 +C286 -1.186743111 3.725689247 22.547562723 XXXX 1 cp C 0.000 +C287 -0.753715020 2.932519407 23.650620427 XXXX 1 cp C 0.000 +C288 -1.012669830 3.363215449 24.985900806 XXXX 1 cp C 0.000 +C289 -0.515208174 2.608786113 26.088958511 XXXX 1 cp C 0.000 +C290 -1.558488680 5.181182774 26.553403860 XXXX 1 cp C 0.000 +C291 -1.389909970 4.293369201 27.656461564 XXXX 1 cp C 0.000 +C292 -1.504116692 4.782770364 28.991741943 XXXX 1 cp C 0.000 +C293 -1.262321934 3.912042497 30.094799647 XXXX 1 cp C 0.000 +C294 -1.465386679 6.680512022 30.559244997 XXXX 1 cp C 0.000 +C295 -1.577542939 5.783822167 31.662302701 XXXX 1 cp C 0.000 +C296 -1.535968603 6.284649731 32.997583080 XXXX 1 cp C 0.000 +C297 -1.573199388 5.381740217 34.100640784 XXXX 1 cp C 0.000 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4.249761647 10.364288319 50.588450680 XXXX 1 cp C 0.000 +C315 3.351953611 10.467110751 51.691508385 XXXX 1 cp C 0.000 +C316 7.992790098 4.687769472 0.486408636 XXXX 1 cp C 0.000 +C317 7.868815907 4.200750916 1.821689015 XXXX 1 cp C 0.000 +C318 8.055121326 5.085014459 2.924746720 XXXX 1 cp C 0.000 +C319 6.960589571 2.534003084 3.389192069 XXXX 1 cp C 0.000 +C320 7.473043811 3.278329877 4.492249773 XXXX 1 cp C 0.000 +C321 7.205524876 2.852900337 5.827530152 XXXX 1 cp C 0.000 +C322 7.654333437 3.637248855 6.930587856 XXXX 1 cp C 0.000 +C323 5.829413951 1.545520462 7.395033206 XXXX 1 cp C 0.000 +C324 6.545651641 2.096551581 8.498090910 XXXX 1 cp C 0.000 +C325 6.160431695 1.773809785 9.833371289 XXXX 1 cp C 0.000 +C326 6.828386135 2.382471094 10.936428993 XXXX 1 cp C 0.000 +C327 4.449375722 0.952097627 11.400874342 XXXX 1 cp C 0.000 +C328 5.300204540 1.256600574 12.503932047 XXXX 1 cp C 0.000 +C329 4.834497852 1.067725073 13.839212426 XXXX 1 cp C 0.000 +C330 5.657070265 1.441899295 14.942270130 XXXX 1 cp C 0.000 +C331 2.953793820 0.811062340 15.406715479 XXXX 1 cp C 0.000 +C332 3.857019236 0.839620532 16.509773184 XXXX 1 cp C 0.000 +C333 3.355815518 0.802857691 17.845053562 XXXX 1 cp C 0.000 +C334 4.253541090 0.906397631 18.948111267 XXXX 1 cp C 0.000 +C335 1.487149310 1.136039351 19.412556616 XXXX 1 cp C 0.000 +C336 2.355515007 0.885893915 20.515614320 XXXX 1 cp C 0.000 +C337 1.867233168 1.004795218 21.850894699 XXXX 1 cp C 0.000 +C338 2.753386897 0.827698375 22.953952404 XXXX 1 cp C 0.000 +C339 0.191127751 1.895634174 23.418397753 XXXX 1 cp C 0.000 +C340 0.940745044 1.390950474 24.521455457 XXXX 1 cp C 0.000 +C341 0.512555674 1.654029430 25.856735836 XXXX 1 cp C 0.000 +C342 1.301530456 1.213404289 26.959793540 XXXX 1 cp C 0.000 +C343 -0.809068370 3.016465961 27.424238889 XXXX 1 cp C 0.000 +C344 -0.250616448 2.305999091 28.527296594 XXXX 1 cp C 0.000 +C345 -0.577348008 2.687840893 29.862576973 XXXX 1 cp C 0.000 +C346 0.038228722 2.026254155 30.965634677 XXXX 1 cp C 0.000 +C347 -1.416814858 4.390256477 31.430080026 XXXX 1 cp C 0.000 +C348 -1.103477693 3.542641267 32.533137731 XXXX 1 cp C 0.000 +C349 -1.297187460 4.006357991 33.868418109 XXXX 1 cp C 0.000 +C350 -0.914476725 3.187722409 34.971475814 XXXX 1 cp C 0.000 +C351 -1.573400210 5.884290347 35.435921163 XXXX 1 cp C 0.000 +C352 -1.535447819 4.981410876 36.538978867 XXXX 1 cp C 0.000 +C353 -1.577422411 5.482205053 37.874259246 XXXX 1 cp C 0.000 +C354 -1.464549539 4.585605121 38.977316951 XXXX 1 cp C 0.000 +C355 -1.263697460 7.354236054 39.441762300 XXXX 1 cp C 0.000 +C356 -1.504796242 6.483315220 40.544820004 XXXX 1 cp C 0.000 +C357 -1.390980694 6.972807502 41.880100383 XXXX 1 cp C 0.000 +C358 -1.558849796 6.084859482 42.983158087 XXXX 1 cp C 0.000 +C359 -0.517625520 8.658089127 43.447603437 XXXX 1 cp C 0.000 +C360 -1.014484066 7.903262454 44.550661141 XXXX 1 cp C 0.000 +C361 -0.755873557 8.334165318 45.885941520 XXXX 1 cp C 0.000 +C362 -1.188267597 7.540649649 46.988999224 XXXX 1 cp C 0.000 +C363 0.592741145 9.669890513 47.453444573 XXXX 1 cp C 0.000 +C364 -0.111878022 9.104078220 48.556502278 XXXX 1 cp C 0.000 +C365 0.266544315 9.434764187 49.891782657 XXXX 1 cp C 0.000 +C366 -0.388603129 8.812338649 50.994840361 XXXX 1 cp C 0.000 +C367 1.960135286 10.291894887 51.459285710 XXXX 1 cp C 0.000 +C368 1.115825408 9.969757412 52.562343414 XXXX 1 cp C 0.000 +C369 8.065161598 6.088705308 0.254185962 XXXX 1 cp C 0.000 +C370 7.896582888 6.976518881 1.357243666 XXXX 1 cp C 0.000 +C371 8.010789610 6.487117718 2.692524045 XXXX 1 cp C 0.000 +C372 7.768994852 7.357845585 3.795581749 XXXX 1 cp C 0.000 +C373 7.972059597 4.589376060 4.260027099 XXXX 1 cp C 0.000 +C374 8.084215857 5.486065915 5.363084803 XXXX 1 cp C 0.000 +C375 8.042641521 4.985238351 6.698365182 XXXX 1 cp C 0.000 +C376 8.079872306 5.888147866 7.801422886 XXXX 1 cp C 0.000 +C377 7.423104168 3.191054168 8.265868235 XXXX 1 cp C 0.000 +C378 7.805160514 4.009995357 9.368925940 XXXX 1 cp C 0.000 +C379 7.611821419 3.546123965 10.704206319 XXXX 1 cp C 0.000 +C380 7.924481057 4.393989328 11.807264023 XXXX 1 cp C 0.000 +C381 6.471327287 2.028824868 12.271709372 XXXX 1 cp C 0.000 +C382 7.086375071 2.690903373 13.374767076 XXXX 1 cp C 0.000 +C383 6.759948789 2.308800565 14.710047455 XXXX 1 cp C 0.000 +C384 7.317832717 3.019713530 15.813105160 XXXX 1 cp C 0.000 +C385 5.208675598 1.214965613 16.277550509 XXXX 1 cp C 0.000 +C386 5.997297974 1.656221173 17.380608213 XXXX 1 cp C 0.000 +C387 5.569318998 1.392800086 18.715888592 XXXX 1 cp C 0.000 +C388 6.318532700 1.898082730 19.818946296 XXXX 1 cp C 0.000 +C389 3.757127882 0.828099478 20.283391646 XXXX 1 cp C 0.000 +C390 4.643139790 1.005904491 21.386449350 XXXX 1 cp C 0.000 +C391 4.154953135 0.886612984 22.721729729 XXXX 1 cp C 0.000 +C392 5.023118634 1.137452350 23.824787433 XXXX 1 cp C 0.000 +C393 2.256911271 0.905599763 24.289232782 XXXX 1 cp C 0.000 +C394 3.154719307 0.802777331 25.392290487 XXXX 1 cp C 0.000 +C395 2.653486367 0.839139591 26.727570866 XXXX 1 cp C 0.000 +C396 3.556734319 0.811303280 27.830628570 XXXX 1 cp C 0.000 +C397 0.852954563 1.439979535 28.295073919 XXXX 1 cp C 0.000 +C398 1.675825759 1.066462844 29.398131624 XXXX 1 cp C 0.000 +C399 1.209968268 1.254966086 30.733412002 XXXX 1 cp C 0.000 +C400 2.061040178 0.951143231 31.836469707 XXXX 1 cp C 0.000 +C401 -0.319112651 2.379614901 32.300915056 XXXX 1 cp C 0.000 +C402 0.349328026 1.771487625 33.403972760 XXXX 1 cp C 0.000 +C403 -0.036149736 2.093921445 34.739253139 XXXX 1 cp C 0.000 +C404 0.680528117 1.543462929 35.842310844 XXXX 1 cp C 0.000 +C405 -1.146062526 3.633732152 36.306756193 XXXX 1 cp C 0.000 +C406 -0.696627246 2.849742579 37.409813897 XXXX 1 cp C 0.000 +C407 -0.964486105 3.274958178 38.745094276 XXXX 1 cp C 0.000 +C408 -0.451437152 2.531041183 39.848151980 XXXX 1 cp C 0.000 +C409 -1.548007363 5.081176978 40.312597329 XXXX 1 cp C 0.000 +C410 -1.360995287 4.197062616 41.415655034 XXXX 1 cp C 0.000 +C411 -1.485358670 4.683981934 42.750935413 XXXX 1 cp C 0.000 +C412 -1.225501839 3.818472749 43.853993117 XXXX 1 cp C 0.000 +C413 -1.486117180 6.582118610 44.318438466 XXXX 1 cp C 0.000 +C414 -1.579594657 5.683289547 45.421496171 XXXX 1 cp C 0.000 +C415 -1.548448408 6.184873623 46.756776550 XXXX 1 cp C 0.000 +C416 -1.566887233 5.281384978 47.859834254 XXXX 1 cp C 0.000 +C417 -0.966370893 7.991558205 48.324279603 XXXX 1 cp C 0.000 +C418 -1.331307508 7.164846049 49.427337307 XXXX 1 cp C 0.000 +C419 -1.147660519 7.632639227 50.762617686 XXXX 1 cp C 0.000 +C420 -1.442613713 6.778452868 51.865675391 XXXX 1 cp C 0.000 +C421 -0.038978723 9.173336501 52.330120740 XXXX 1 cp C 0.000 +C422 7.923487776 6.879631605 5.130862128 XXXX 1 cp C 0.000 +C423 7.610150611 7.727246815 6.233919833 XXXX 1 cp C 0.000 +C424 7.803860378 7.263530091 7.569200212 XXXX 1 cp C 0.000 +C425 8.080073128 5.385597736 9.136703265 XXXX 1 cp C 0.000 +C426 8.042120737 6.288477206 10.239760969 XXXX 1 cp C 0.000 +C427 8.084095329 5.787683029 11.575041348 XXXX 1 cp C 0.000 +C428 7.971222457 6.684282961 12.678099053 XXXX 1 cp C 0.000 +C429 7.770370378 3.915652028 13.142544402 XXXX 1 cp C 0.000 +C430 8.011469160 4.786572863 14.245602106 XXXX 1 cp C 0.000 +C431 7.897653612 4.297080580 15.580882485 XXXX 1 cp C 0.000 +C432 8.065522714 5.185028600 16.683940189 XXXX 1 cp C 0.000 +C433 7.024298438 2.611798955 17.148385539 XXXX 1 cp C 0.000 +C434 7.521156984 3.366625629 18.251443243 XXXX 1 cp C 0.000 +C435 7.262546475 2.935722764 19.586723622 XXXX 1 cp C 0.000 +C436 7.694940515 3.729238433 20.689781326 XXXX 1 cp C 0.000 +C437 5.913931773 1.599997569 21.154226675 XXXX 1 cp C 0.000 +C438 6.618550940 2.165809862 22.257284380 XXXX 1 cp C 0.000 +C439 6.240128603 1.835123895 23.592564759 XXXX 1 cp C 0.000 +C440 6.895276047 2.457549433 24.695622463 XXXX 1 cp C 0.000 +C441 4.546537632 0.977993195 25.160067812 XXXX 1 cp C 0.000 +C442 5.390847510 1.300130670 26.263125517 XXXX 1 cp C 0.000 +C443 4.929170930 1.101607601 27.598405895 XXXX 1 cp C 0.000 +C444 5.743781094 1.492813433 28.701463600 XXXX 1 cp C 0.000 +C445 3.054213469 0.805874722 29.165908949 XXXX 1 cp C 0.000 +C446 3.956649290 0.853217207 30.268966653 XXXX 1 cp C 0.000 +C447 3.456318848 0.806035406 31.604247032 XXXX 1 cp C 0.000 +C448 4.351696115 0.928228995 32.707304737 XXXX 1 cp C 0.000 +C449 1.581125632 1.100269697 33.171750086 XXXX 1 cp C 0.000 +C450 2.454507359 0.868243660 34.274807790 XXXX 1 cp C 0.000 +C451 1.963857602 0.976961137 35.610088169 XXXX 1 cp C 0.000 +C452 2.853503826 0.818337941 36.713145873 XXXX 1 cp C 0.000 +C453 0.269582140 1.832738021 37.177591222 XXXX 1 cp C 0.000 +C454 1.029536513 1.343758395 38.280648927 XXXX 1 cp C 0.000 +C455 0.595966783 1.597872471 39.615929306 XXXX 1 cp C 0.000 +C456 1.393937470 1.173756323 40.718987010 XXXX 1 cp C 0.000 +C457 -0.753715020 2.932519407 41.183432359 XXXX 1 cp C 0.000 +C458 -0.180603584 2.233824191 42.286490064 XXXX 1 cp C 0.000 +C459 -0.515208174 2.608786113 43.621770442 XXXX 1 cp C 0.000 +C460 0.113998817 1.960148860 44.724828147 XXXX 1 cp C 0.000 +C461 -1.389909970 4.293369201 45.189273496 XXXX 1 cp C 0.000 +C462 -1.059007045 3.452456021 46.292331200 XXXX 1 cp C 0.000 +C463 -1.262321934 3.912042497 47.627611579 XXXX 1 cp C 0.000 +C464 -0.862663338 3.101545903 48.730669284 XXXX 1 cp C 0.000 +C465 -1.577542939 5.783822167 49.195114633 XXXX 1 cp C 0.000 +C466 -1.520815484 4.881927651 50.298172337 XXXX 1 cp C 0.000 +C467 -1.573199388 5.381740217 51.633452716 XXXX 1 cp C 0.000 +C468 7.652735444 7.636155930 10.007538295 XXXX 1 cp C 0.000 +C469 7.471159023 7.994929905 12.445876378 XXXX 1 cp C 0.000 +C470 8.054680281 6.188711104 14.013379432 XXXX 1 cp C 0.000 +C471 7.867668205 7.072825466 15.116437136 XXXX 1 cp C 0.000 +C472 7.992031588 6.585906148 16.451717515 XXXX 1 cp C 0.000 +C473 7.732174757 7.451415333 17.554775219 XXXX 1 cp C 0.000 +C474 7.992790098 4.687769472 18.019220568 XXXX 1 cp C 0.000 +C475 8.086267575 5.586598535 19.122278273 XXXX 1 cp C 0.000 +C476 8.055121326 5.085014459 20.457558652 XXXX 1 cp C 0.000 +C477 8.073560151 5.988503105 21.560616356 XXXX 1 cp C 0.000 +C478 7.473043811 3.278329877 22.025061705 XXXX 1 cp C 0.000 +C479 7.837980426 4.105042033 23.128119409 XXXX 1 cp C 0.000 +C480 7.654333437 3.637248855 24.463399788 XXXX 1 cp C 0.000 +C481 7.949286631 4.491435214 25.566457493 XXXX 1 cp C 0.000 +C482 6.545651641 2.096551581 26.030902842 XXXX 1 cp C 0.000 +C483 7.146792601 2.771282097 27.133960546 XXXX 1 cp C 0.000 +C484 6.828386135 2.382471094 28.469240925 XXXX 1 cp C 0.000 +C485 7.371359671 3.104836280 29.572298629 XXXX 1 cp C 0.000 +C486 5.300204540 1.256600574 30.036743979 XXXX 1 cp C 0.000 +C487 6.079476472 1.714166939 31.139801683 XXXX 1 cp C 0.000 +C488 5.657070265 1.441899295 32.475082062 XXXX 1 cp C 0.000 +C489 6.395610049 1.962659038 33.578139766 XXXX 1 cp C 0.000 +C490 3.857019236 0.839620532 34.042585115 XXXX 1 cp C 0.000 +C491 4.739140381 1.035819433 35.145642820 XXXX 1 cp C 0.000 +C492 4.253541090 0.906397631 36.480923199 XXXX 1 cp C 0.000 +C493 5.116300301 1.175243807 37.583980903 XXXX 1 cp C 0.000 +C494 2.355515007 0.885893915 38.048426252 XXXX 1 cp C 0.000 +C495 3.255267830 0.801771509 39.151483957 XXXX 1 cp C 0.000 +C496 2.753386897 0.827698375 40.486764335 XXXX 1 cp C 0.000 +C497 3.657018466 0.818659032 41.589822040 XXXX 1 cp C 0.000 +C498 0.940745044 1.390950474 42.054267389 XXXX 1 cp C 0.000 +C499 1.771208700 1.034633426 43.157325093 XXXX 1 cp C 0.000 +C500 1.301530456 1.213404289 44.492605472 XXXX 1 cp C 0.000 +C501 2.158738830 0.927352673 45.595663177 XXXX 1 cp C 0.000 +C502 -0.250616448 2.305999091 46.060108526 XXXX 1 cp C 0.000 +C503 0.430330891 1.711909499 47.163166230 XXXX 1 cp C 0.000 +C504 0.038228722 2.026254155 48.498446609 XXXX 1 cp C 0.000 +C505 0.766203071 1.490824356 49.601504313 XXXX 1 cp C 0.000 +C506 -1.103477693 3.542641267 50.065949662 XXXX 1 cp C 0.000 +C507 -0.637829759 2.768171305 51.169007367 XXXX 1 cp C 0.000 +C508 -0.914476725 3.187722409 52.504287746 XXXX 1 cp C 0.000 +C509 7.896582888 6.976518881 18.890055598 XXXX 1 cp C 0.000 +C510 7.565679963 7.817432061 19.993113302 XXXX 1 cp C 0.000 +C511 7.768994852 7.357845585 21.328393681 XXXX 1 cp C 0.000 +C512 8.084215857 5.486065915 22.895896735 XXXX 1 cp C 0.000 +C513 8.027488402 6.387960431 23.998954439 XXXX 1 cp C 0.000 +C514 8.079872306 5.888147866 25.334234818 XXXX 1 cp C 0.000 +C515 7.948371222 6.782205575 26.437292522 XXXX 1 cp C 0.000 +C516 7.805160514 4.009995357 26.901737872 XXXX 1 cp C 0.000 +C517 8.028088699 4.885743464 28.004795576 XXXX 1 cp C 0.000 +C518 7.924481057 4.393989328 29.340075955 XXXX 1 cp C 0.000 +C519 8.073841181 5.285237484 30.443133659 XXXX 1 cp C 0.000 +C520 7.086375071 2.690903373 30.907579008 XXXX 1 cp C 0.000 +C521 7.567422862 3.455903206 32.010636713 XXXX 1 cp C 0.000 +C522 7.317832717 3.019713530 33.345917092 XXXX 1 cp C 0.000 +C523 7.733625077 3.822052882 34.448974796 XXXX 1 cp C 0.000 +C524 5.997297974 1.656221173 34.913420145 XXXX 1 cp C 0.000 +C525 6.689993630 2.236569732 36.016477849 XXXX 1 cp C 0.000 +C526 6.318532700 1.898082730 37.351758228 XXXX 1 cp C 0.000 +C527 6.960589571 2.534003084 38.454815933 XXXX 1 cp C 0.000 +C528 4.643139790 1.005904491 38.919261282 XXXX 1 cp C 0.000 +C529 5.480565274 1.345537058 40.022318986 XXXX 1 cp C 0.000 +C530 5.023118634 1.137452350 41.357599365 XXXX 1 cp C 0.000 +C531 5.829413951 1.545520462 42.460657069 XXXX 1 cp C 0.000 +C532 3.154719307 0.802777331 42.925102419 XXXX 1 cp C 0.000 +C533 4.055974921 0.868883618 44.028160123 XXXX 1 cp C 0.000 +C534 3.556734319 0.811303280 45.363440502 XXXX 1 cp C 0.000 +C535 4.449375722 0.952097627 46.466498206 XXXX 1 cp C 0.000 +C536 1.675825759 1.066462844 46.930943555 XXXX 1 cp C 0.000 +C537 2.553845478 0.852656636 48.034001260 XXXX 1 cp C 0.000 +C538 2.061040178 0.951143231 49.369281639 XXXX 1 cp C 0.000 +C539 2.953793820 0.811062340 50.472339343 XXXX 1 cp C 0.000 +C540 0.349328026 1.771487625 50.936784692 XXXX 1 cp C 0.000 +C541 1.119290537 1.298423724 52.039842397 XXXX 1 cp C 0.000 +C542 7.610150611 7.727246815 23.766731765 XXXX 1 cp C 0.000 +C543 8.042120737 6.288477206 27.772572901 XXXX 1 cp C 0.000 +C544 7.836756241 7.168509675 28.875630606 XXXX 1 cp C 0.000 +C545 7.971222457 6.684282961 30.210910985 XXXX 1 cp C 0.000 +C546 7.693416029 7.544198835 31.313968689 XXXX 1 cp C 0.000 +C547 8.011469160 4.786572863 31.778414038 XXXX 1 cp C 0.000 +C548 8.086227393 5.687152081 32.881471742 XXXX 1 cp C 0.000 +C549 8.065522714 5.185028600 34.216752121 XXXX 1 cp C 0.000 +C550 8.065161598 6.088705308 35.319809826 XXXX 1 cp C 0.000 +C551 7.521156984 3.366625629 35.784255175 XXXX 1 cp C 0.000 +C552 7.868815907 4.200750916 36.887312879 XXXX 1 cp C 0.000 +C553 7.694940515 3.729238433 38.222593258 XXXX 1 cp C 0.000 +C554 7.972059597 4.589376060 39.325650962 XXXX 1 cp C 0.000 +C555 6.618550940 2.165809862 39.790096312 XXXX 1 cp C 0.000 +C556 7.205524876 2.852900337 40.893154016 XXXX 1 cp C 0.000 +C557 6.895276047 2.457549433 42.228434395 XXXX 1 cp C 0.000 +C558 7.423104168 3.191054168 43.331492099 XXXX 1 cp C 0.000 +C559 5.390847510 1.300130670 43.795937448 XXXX 1 cp C 0.000 +C560 6.160431695 1.773809785 44.898995153 XXXX 1 cp C 0.000 +C561 5.743781094 1.492813433 46.234275532 XXXX 1 cp C 0.000 +C562 6.471327287 2.028824868 47.337333236 XXXX 1 cp C 0.000 +C563 3.956649290 0.853217207 47.801778585 XXXX 1 cp C 0.000 +C564 4.834497852 1.067725073 48.904836290 XXXX 1 cp C 0.000 +C565 4.351696115 0.928228995 50.240116668 XXXX 1 cp C 0.000 +C566 5.208675598 1.214965613 51.343174373 XXXX 1 cp C 0.000 +C567 2.454507359 0.868243660 51.807619722 XXXX 1 cp C 0.000 +C568 7.867668205 7.072825466 32.649249068 XXXX 1 cp C 0.000 +C569 7.519342748 7.906672634 33.752306772 XXXX 1 cp C 0.000 +C570 7.732174757 7.451415333 35.087587151 XXXX 1 cp C 0.000 +C571 8.086267575 5.586598535 36.655090205 XXXX 1 cp C 0.000 +C572 8.010789610 6.487117718 37.758147909 XXXX 1 cp C 0.000 +C573 8.073560151 5.988503105 39.093428288 XXXX 1 cp C 0.000 +C574 7.923487776 6.879631605 40.196485992 XXXX 1 cp C 0.000 +C575 7.837980426 4.105042033 40.660931341 XXXX 1 cp C 0.000 +C576 8.042641521 4.985238351 41.763989046 XXXX 1 cp C 0.000 +C577 7.949286631 4.491435214 43.099269425 XXXX 1 cp C 0.000 +C578 8.080073128 5.385597736 44.202327129 XXXX 1 cp C 0.000 +C579 7.146792601 2.771282097 44.666772478 XXXX 1 cp C 0.000 +C580 7.611821419 3.546123965 45.769830182 XXXX 1 cp C 0.000 +C581 7.371359671 3.104836280 47.105110561 XXXX 1 cp C 0.000 +C582 7.770370378 3.915652028 48.208168266 XXXX 1 cp C 0.000 +C583 6.079476472 1.714166939 48.672613615 XXXX 1 cp C 0.000 +C584 6.759948789 2.308800565 49.775671319 XXXX 1 cp C 0.000 +C585 6.395610049 1.962659038 51.110951698 XXXX 1 cp C 0.000 +C586 7.024298438 2.611798955 52.214009402 XXXX 1 cp C 0.000 +C587 7.565679963 7.817432061 37.525925234 XXXX 1 cp C 0.000 +C588 8.027488402 6.387960431 41.531766371 XXXX 1 cp C 0.000 +C589 7.803860378 7.263530091 42.634824075 XXXX 1 cp C 0.000 +C590 7.948371222 6.782205575 43.970104454 XXXX 1 cp C 0.000 +C591 7.652735444 7.636155930 45.073162159 XXXX 1 cp C 0.000 +C592 8.028088699 4.885743464 45.537607508 XXXX 1 cp C 0.000 +C593 8.084095329 5.787683029 46.640665212 XXXX 1 cp C 0.000 +C594 8.073841181 5.285237484 47.975945591 XXXX 1 cp C 0.000 +C595 8.054680281 6.188711104 49.079003295 XXXX 1 cp C 0.000 +C596 7.567422862 3.455903206 49.543448645 XXXX 1 cp C 0.000 +C597 7.897653612 4.297080580 50.646506349 XXXX 1 cp C 0.000 +C598 7.733625077 3.822052882 51.981786728 XXXX 1 cp C 0.000 +C599 7.836756241 7.168509675 46.408442538 XXXX 1 cp C 0.000 +C600 7.471159023 7.994929905 47.511500242 XXXX 1 cp C 0.000 +C601 7.693416029 7.544198835 48.846780621 XXXX 1 cp C 0.000 +C602 8.086227393 5.687152081 50.414283674 XXXX 1 cp C 0.000 +C603 7.992031588 6.585906148 51.517341379 XXXX 1 cp C 0.000 +C604 7.519342748 7.906672634 51.285118704 XXXX 1 cp C 0.000 +end +end diff --git a/tools/msi2lmp/test/cnt-hexagonal-class2b.mdf b/tools/msi2lmp/test/cnt-hexagonal-class2b.mdf new file mode 100644 index 0000000000..554fdaf70a --- /dev/null +++ b/tools/msi2lmp/test/cnt-hexagonal-class2b.mdf @@ -0,0 +1,632 @@ +!BIOSYM molecular_data 4 + +!Date: Thu Mar 06 14:59:32 2014 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule Chiralnanotube_9_5_ + +XXXX_1:C1 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C210%00-1#1/1.5 C370/1.5 +XXXX_1:C2 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C4/1.5 C6/1.5 +XXXX_1:C3 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C12/1.5 C263%00-1#1/1.5 +XXXX_1:C4 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C3/1.5 C5/1.5 +XXXX_1:C5 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C14/1.5 C16/1.5 +XXXX_1:C6 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C7/1.5 C372/1.5 +XXXX_1:C7 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C8/1.5 C16/1.5 +XXXX_1:C8 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C9/1.5 C423/1.5 +XXXX_1:C9 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C18/1.5 C20/1.5 +XXXX_1:C10 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C424/1.5 C468/1.5 +XXXX_1:C11 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C468/1.5 C469/1.5 +XXXX_1:C12 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C3/1.5 C13/1.5 C315%00-1#1/1.5 +XXXX_1:C13 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12/1.5 C14/1.5 C28/1.5 +XXXX_1:C14 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C5/1.5 C13/1.5 C15/1.5 +XXXX_1:C15 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C14/1.5 C30/1.5 C32/1.5 +XXXX_1:C16 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C5/1.5 C17/1.5 +XXXX_1:C17 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C16/1.5 C18/1.5 C32/1.5 +XXXX_1:C18 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C17/1.5 C9/1.5 C19/1.5 +XXXX_1:C19 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C18/1.5 C34/1.5 C36/1.5 +XXXX_1:C20 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C9/1.5 C10/1.5 C21/1.5 +XXXX_1:C21 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C22/1.5 C36/1.5 +XXXX_1:C22 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C11/1.5 C21/1.5 C23/1.5 +XXXX_1:C23 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C38/1.5 C40/1.5 +XXXX_1:C24 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C40/1.5 C469/1.5 +XXXX_1:C25 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C26/1.5 C471/1.5 +XXXX_1:C26 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C42/1.5 C44/1.5 +XXXX_1:C27 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C52/1.5 C421%00-1#1/1.5 +XXXX_1:C28 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C13/1.5 C29/1.5 C368%00-1#1/1.5 +XXXX_1:C29 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C28/1.5 C30/1.5 C52/1.5 +XXXX_1:C30 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C29/1.5 C31/1.5 +XXXX_1:C31 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C30/1.5 C54/1.5 C56/1.5 +XXXX_1:C32 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C17/1.5 C33/1.5 +XXXX_1:C33 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C32/1.5 C34/1.5 C56/1.5 +XXXX_1:C34 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C19/1.5 C33/1.5 C35/1.5 +XXXX_1:C35 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C34/1.5 C58/1.5 C60/1.5 +XXXX_1:C36 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C21/1.5 C19/1.5 C37/1.5 +XXXX_1:C37 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C36/1.5 C38/1.5 C60/1.5 +XXXX_1:C38 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C23/1.5 C37/1.5 C39/1.5 +XXXX_1:C39 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C38/1.5 C62/1.5 C64/1.5 +XXXX_1:C40 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C23/1.5 C41/1.5 +XXXX_1:C41 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C40/1.5 C42/1.5 C64/1.5 +XXXX_1:C42 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C26/1.5 C43/1.5 +XXXX_1:C43 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C42/1.5 C66/1.5 C68/1.5 +XXXX_1:C44 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C26/1.5 C45/1.5 C473/1.5 +XXXX_1:C45 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C46/1.5 C68/1.5 +XXXX_1:C46 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C47/1.5 C510/1.5 +XXXX_1:C47 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C70/1.5 C72/1.5 +XXXX_1:C48 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C511/1.5 C542/1.5 +XXXX_1:C49 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C76/1.5 C542/1.5 +XXXX_1:C50 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C27/1.5 C51/1.5 C420%00-1#1/1.5 +XXXX_1:C51 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C81/1.5 C83/1.5 +XXXX_1:C52 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C29/1.5 C27/1.5 C53/1.5 +XXXX_1:C53 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C52/1.5 C54/1.5 C83/1.5 +XXXX_1:C54 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C31/1.5 C53/1.5 C55/1.5 +XXXX_1:C55 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C54/1.5 C85/1.5 C87/1.5 +XXXX_1:C56 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C33/1.5 C31/1.5 C57/1.5 +XXXX_1:C57 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C56/1.5 C58/1.5 C87/1.5 +XXXX_1:C58 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C57/1.5 C35/1.5 C59/1.5 +XXXX_1:C59 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C58/1.5 C89/1.5 C91/1.5 +XXXX_1:C60 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C37/1.5 C35/1.5 C61/1.5 +XXXX_1:C61 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C60/1.5 C62/1.5 C91/1.5 +XXXX_1:C62 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C39/1.5 C61/1.5 C63/1.5 +XXXX_1:C63 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C62/1.5 C93/1.5 C95/1.5 +XXXX_1:C64 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C39/1.5 C65/1.5 +XXXX_1:C65 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C64/1.5 C66/1.5 C95/1.5 +XXXX_1:C66 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C43/1.5 C65/1.5 C67/1.5 +XXXX_1:C67 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C66/1.5 C97/1.5 C99/1.5 +XXXX_1:C68 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C43/1.5 C69/1.5 +XXXX_1:C69 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C68/1.5 C70/1.5 C99/1.5 +XXXX_1:C70 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C47/1.5 C69/1.5 C71/1.5 +XXXX_1:C71 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C70/1.5 C101/1.5 C103/1.5 +XXXX_1:C72 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C47/1.5 C73/1.5 +XXXX_1:C73 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C74/1.5 C103/1.5 +XXXX_1:C74 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C49/1.5 C75/1.5 +XXXX_1:C75 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C105/1.5 C107/1.5 +XXXX_1:C76 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C49/1.5 C77/1.5 C515/1.5 +XXXX_1:C77 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C78/1.5 C107/1.5 +XXXX_1:C78 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C79/1.5 C544/1.5 +XXXX_1:C79 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C109/1.5 C111/1.5 +XXXX_1:C80 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C467%00-1#1/1.5 C508%00-1#1/1.5 +XXXX_1:C81 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80/1.5 C51/1.5 C82/1.5 +XXXX_1:C82 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C118/1.5 C120/1.5 +XXXX_1:C83 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C53/1.5 C51/1.5 C84/1.5 +XXXX_1:C84 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C83/1.5 C85/1.5 C120/1.5 +XXXX_1:C85 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C84/1.5 C86/1.5 +XXXX_1:C86 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C85/1.5 C122/1.5 C124/1.5 +XXXX_1:C87 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C57/1.5 C88/1.5 +XXXX_1:C88 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C87/1.5 C89/1.5 C124/1.5 +XXXX_1:C89 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C59/1.5 C88/1.5 C90/1.5 +XXXX_1:C90 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C89/1.5 C126/1.5 C128/1.5 +XXXX_1:C91 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C61/1.5 C59/1.5 C92/1.5 +XXXX_1:C92 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C91/1.5 C93/1.5 C128/1.5 +XXXX_1:C93 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C63/1.5 C92/1.5 C94/1.5 +XXXX_1:C94 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C93/1.5 C130/1.5 C132/1.5 +XXXX_1:C95 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C65/1.5 C63/1.5 C96/1.5 +XXXX_1:C96 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C95/1.5 C97/1.5 C132/1.5 +XXXX_1:C97 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C96/1.5 C67/1.5 C98/1.5 +XXXX_1:C98 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C97/1.5 C134/1.5 C136/1.5 +XXXX_1:C99 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C67/1.5 C69/1.5 C100/1.5 +XXXX_1:C100 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C99/1.5 C101/1.5 C136/1.5 +XXXX_1:C101 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C71/1.5 C100/1.5 C102/1.5 +XXXX_1:C102 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C101/1.5 C138/1.5 C140/1.5 +XXXX_1:C103 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C71/1.5 C104/1.5 +XXXX_1:C104 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C103/1.5 C105/1.5 C140/1.5 +XXXX_1:C105 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C75/1.5 C104/1.5 C106/1.5 +XXXX_1:C106 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C105/1.5 C142/1.5 C144/1.5 +XXXX_1:C107 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C75/1.5 C108/1.5 +XXXX_1:C108 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C107/1.5 C109/1.5 C144/1.5 +XXXX_1:C109 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C108/1.5 C110/1.5 +XXXX_1:C110 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C109/1.5 C146/1.5 C148/1.5 +XXXX_1:C111 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C112/1.5 C546/1.5 +XXXX_1:C112 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C111/1.5 C113/1.5 C148/1.5 +XXXX_1:C113 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C114/1.5 C569/1.5 +XXXX_1:C114 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C150/1.5 C152/1.5 +XXXX_1:C115 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C570/1.5 C587/1.5 +XXXX_1:C116 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C156/1.5 C587/1.5 +XXXX_1:C117 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C161/1.5 C508%00-1#1/1.5 +XXXX_1:C118 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C82/1.5 C117/1.5 C119/1.5 +XXXX_1:C119 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C163/1.5 C165/1.5 +XXXX_1:C120 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C84/1.5 C82/1.5 C121/1.5 +XXXX_1:C121 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C120/1.5 C122/1.5 C165/1.5 +XXXX_1:C122 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C86/1.5 C121/1.5 C123/1.5 +XXXX_1:C123 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C122/1.5 C167/1.5 C169/1.5 +XXXX_1:C124 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C88/1.5 C86/1.5 C125/1.5 +XXXX_1:C125 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C124/1.5 C126/1.5 C169/1.5 +XXXX_1:C126 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C90/1.5 C125/1.5 C127/1.5 +XXXX_1:C127 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C126/1.5 C171/1.5 C173/1.5 +XXXX_1:C128 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C92/1.5 C90/1.5 C129/1.5 +XXXX_1:C129 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C128/1.5 C130/1.5 C173/1.5 +XXXX_1:C130 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C129/1.5 C131/1.5 +XXXX_1:C131 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C130/1.5 C175/1.5 C177/1.5 +XXXX_1:C132 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C96/1.5 C133/1.5 +XXXX_1:C133 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C132/1.5 C134/1.5 C177/1.5 +XXXX_1:C134 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C98/1.5 C133/1.5 C135/1.5 +XXXX_1:C135 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C134/1.5 C179/1.5 C181/1.5 +XXXX_1:C136 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C100/1.5 C98/1.5 C137/1.5 +XXXX_1:C137 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C136/1.5 C138/1.5 C181/1.5 +XXXX_1:C138 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C102/1.5 C137/1.5 C139/1.5 +XXXX_1:C139 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C138/1.5 C183/1.5 C185/1.5 +XXXX_1:C140 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C104/1.5 C102/1.5 C141/1.5 +XXXX_1:C141 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C140/1.5 C142/1.5 C185/1.5 +XXXX_1:C142 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C106/1.5 C143/1.5 +XXXX_1:C143 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C142/1.5 C187/1.5 C189/1.5 +XXXX_1:C144 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C106/1.5 C108/1.5 C145/1.5 +XXXX_1:C145 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C144/1.5 C146/1.5 C189/1.5 +XXXX_1:C146 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C110/1.5 C145/1.5 C147/1.5 +XXXX_1:C147 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C146/1.5 C191/1.5 C193/1.5 +XXXX_1:C148 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C110/1.5 C149/1.5 +XXXX_1:C149 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C148/1.5 C150/1.5 C193/1.5 +XXXX_1:C150 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C114/1.5 C149/1.5 C151/1.5 +XXXX_1:C151 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C150/1.5 C195/1.5 C197/1.5 +XXXX_1:C152 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C115/1.5 C114/1.5 C153/1.5 +XXXX_1:C153 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C154/1.5 C197/1.5 +XXXX_1:C154 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C153/1.5 C155/1.5 +XXXX_1:C155 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C199/1.5 C201/1.5 +XXXX_1:C156 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C157/1.5 C574/1.5 +XXXX_1:C157 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C158/1.5 C201/1.5 +XXXX_1:C158 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C159/1.5 C589/1.5 +XXXX_1:C159 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C203/1.5 C205/1.5 +XXXX_1:C160 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C213/1.5 C567%00-1#1/1.5 +XXXX_1:C161 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C117/1.5 C162/1.5 C541%00-1#1/1.5 +XXXX_1:C162 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C161/1.5 C163/1.5 C213/1.5 +XXXX_1:C163 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C162/1.5 C119/1.5 C164/1.5 +XXXX_1:C164 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C163/1.5 C215/1.5 C217/1.5 +XXXX_1:C165 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C121/1.5 C119/1.5 C166/1.5 +XXXX_1:C166 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C165/1.5 C167/1.5 C217/1.5 +XXXX_1:C167 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C166/1.5 C168/1.5 +XXXX_1:C168 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C167/1.5 C219/1.5 C221/1.5 +XXXX_1:C169 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C125/1.5 C170/1.5 +XXXX_1:C170 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C169/1.5 C171/1.5 C221/1.5 +XXXX_1:C171 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C127/1.5 C170/1.5 C172/1.5 +XXXX_1:C172 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C171/1.5 C223/1.5 C225/1.5 +XXXX_1:C173 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C129/1.5 C127/1.5 C174/1.5 +XXXX_1:C174 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C173/1.5 C175/1.5 C225/1.5 +XXXX_1:C175 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C131/1.5 C174/1.5 C176/1.5 +XXXX_1:C176 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C175/1.5 C227/1.5 C229/1.5 +XXXX_1:C177 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C133/1.5 C131/1.5 C178/1.5 +XXXX_1:C178 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C177/1.5 C179/1.5 C229/1.5 +XXXX_1:C179 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C178/1.5 C135/1.5 C180/1.5 +XXXX_1:C180 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C179/1.5 C231/1.5 C233/1.5 +XXXX_1:C181 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C137/1.5 C135/1.5 C182/1.5 +XXXX_1:C182 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C181/1.5 C183/1.5 C233/1.5 +XXXX_1:C183 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C139/1.5 C182/1.5 C184/1.5 +XXXX_1:C184 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C183/1.5 C235/1.5 C237/1.5 +XXXX_1:C185 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C139/1.5 C186/1.5 +XXXX_1:C186 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C185/1.5 C187/1.5 C237/1.5 +XXXX_1:C187 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C143/1.5 C186/1.5 C188/1.5 +XXXX_1:C188 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C187/1.5 C239/1.5 C241/1.5 +XXXX_1:C189 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C145/1.5 C143/1.5 C190/1.5 +XXXX_1:C190 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C189/1.5 C191/1.5 C241/1.5 +XXXX_1:C191 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C147/1.5 C190/1.5 C192/1.5 +XXXX_1:C192 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C191/1.5 C243/1.5 C245/1.5 +XXXX_1:C193 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C149/1.5 C147/1.5 C194/1.5 +XXXX_1:C194 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C193/1.5 C195/1.5 C245/1.5 +XXXX_1:C195 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C151/1.5 C196/1.5 +XXXX_1:C196 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C195/1.5 C247/1.5 C249/1.5 +XXXX_1:C197 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C153/1.5 C151/1.5 C198/1.5 +XXXX_1:C198 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C197/1.5 C199/1.5 C249/1.5 +XXXX_1:C199 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C155/1.5 C198/1.5 C200/1.5 +XXXX_1:C200 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C199/1.5 C251/1.5 C253/1.5 +XXXX_1:C201 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C155/1.5 C202/1.5 +XXXX_1:C202 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C201/1.5 C203/1.5 C253/1.5 +XXXX_1:C203 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C202/1.5 C204/1.5 +XXXX_1:C204 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C203/1.5 C255/1.5 C257/1.5 +XXXX_1:C205 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C206/1.5 C591/1.5 +XXXX_1:C206 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C207/1.5 C257/1.5 +XXXX_1:C207 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C206/1.5 C208/1.5 C600/1.5 +XXXX_1:C208 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C207/1.5 C259/1.5 C261/1.5 +XXXX_1:C209 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C601/1.5 C604/1.5 +XXXX_1:C210 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1%001#1/1.5 C263/1.5 C604/1.5 +XXXX_1:C211 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C212/1.5 C566%00-1#1/1.5 +XXXX_1:C212 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C264/1.5 C266/1.5 +XXXX_1:C213 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C162/1.5 C214/1.5 +XXXX_1:C214 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C213/1.5 C215/1.5 C266/1.5 +XXXX_1:C215 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C164/1.5 C214/1.5 C216/1.5 +XXXX_1:C216 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C215/1.5 C268/1.5 C270/1.5 +XXXX_1:C217 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C166/1.5 C164/1.5 C218/1.5 +XXXX_1:C218 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C217/1.5 C219/1.5 C270/1.5 +XXXX_1:C219 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C168/1.5 C218/1.5 C220/1.5 +XXXX_1:C220 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C219/1.5 C272/1.5 C274/1.5 +XXXX_1:C221 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C170/1.5 C168/1.5 C222/1.5 +XXXX_1:C222 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C221/1.5 C223/1.5 C274/1.5 +XXXX_1:C223 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C222/1.5 C172/1.5 C224/1.5 +XXXX_1:C224 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C223/1.5 C276/1.5 C278/1.5 +XXXX_1:C225 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C174/1.5 C172/1.5 C226/1.5 +XXXX_1:C226 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C225/1.5 C227/1.5 C278/1.5 +XXXX_1:C227 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C226/1.5 C228/1.5 +XXXX_1:C228 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C227/1.5 C280/1.5 C282/1.5 +XXXX_1:C229 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C178/1.5 C230/1.5 +XXXX_1:C230 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C229/1.5 C231/1.5 C282/1.5 +XXXX_1:C231 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C180/1.5 C230/1.5 C232/1.5 +XXXX_1:C232 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C231/1.5 C284/1.5 C286/1.5 +XXXX_1:C233 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C182/1.5 C180/1.5 C234/1.5 +XXXX_1:C234 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C233/1.5 C235/1.5 C286/1.5 +XXXX_1:C235 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C184/1.5 C234/1.5 C236/1.5 +XXXX_1:C236 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C235/1.5 C288/1.5 C290/1.5 +XXXX_1:C237 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C186/1.5 C184/1.5 C238/1.5 +XXXX_1:C238 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C237/1.5 C239/1.5 C290/1.5 +XXXX_1:C239 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C238/1.5 C188/1.5 C240/1.5 +XXXX_1:C240 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C239/1.5 C292/1.5 C294/1.5 +XXXX_1:C241 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C188/1.5 C190/1.5 C242/1.5 +XXXX_1:C242 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C241/1.5 C243/1.5 C294/1.5 +XXXX_1:C243 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C192/1.5 C242/1.5 C244/1.5 +XXXX_1:C244 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C243/1.5 C296/1.5 C298/1.5 +XXXX_1:C245 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C192/1.5 C246/1.5 +XXXX_1:C246 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C245/1.5 C247/1.5 C298/1.5 +XXXX_1:C247 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C196/1.5 C246/1.5 C248/1.5 +XXXX_1:C248 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C247/1.5 C300/1.5 C302/1.5 +XXXX_1:C249 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C198/1.5 C196/1.5 C250/1.5 +XXXX_1:C250 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C249/1.5 C251/1.5 C302/1.5 +XXXX_1:C251 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C200/1.5 C250/1.5 C252/1.5 +XXXX_1:C252 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C251/1.5 C304/1.5 C306/1.5 +XXXX_1:C253 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C202/1.5 C200/1.5 C254/1.5 +XXXX_1:C254 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C253/1.5 C255/1.5 C306/1.5 +XXXX_1:C255 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C204/1.5 C256/1.5 +XXXX_1:C256 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C255/1.5 C308/1.5 C310/1.5 +XXXX_1:C257 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C204/1.5 C206/1.5 C258/1.5 +XXXX_1:C258 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C257/1.5 C259/1.5 C310/1.5 +XXXX_1:C259 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C208/1.5 C258/1.5 C260/1.5 +XXXX_1:C260 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C259/1.5 C312/1.5 C314/1.5 +XXXX_1:C261 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C208/1.5 C262/1.5 +XXXX_1:C262 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C263/1.5 C314/1.5 +XXXX_1:C263 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C210/1.5 C262/1.5 C3%001#1/1.5 +XXXX_1:C264 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C212/1.5 C265/1.5 C586%00-1#1/1.5 +XXXX_1:C265 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C264/1.5 C317/1.5 C319/1.5 +XXXX_1:C266 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C214/1.5 C212/1.5 C267/1.5 +XXXX_1:C267 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C266/1.5 C268/1.5 C319/1.5 +XXXX_1:C268 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C267/1.5 C216/1.5 C269/1.5 +XXXX_1:C269 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C268/1.5 C321/1.5 C323/1.5 +XXXX_1:C270 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C218/1.5 C216/1.5 C271/1.5 +XXXX_1:C271 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C270/1.5 C272/1.5 C323/1.5 +XXXX_1:C272 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C271/1.5 C273/1.5 +XXXX_1:C273 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C272/1.5 C325/1.5 C327/1.5 +XXXX_1:C274 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C222/1.5 C275/1.5 +XXXX_1:C275 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C274/1.5 C276/1.5 C327/1.5 +XXXX_1:C276 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C224/1.5 C275/1.5 C277/1.5 +XXXX_1:C277 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C276/1.5 C329/1.5 C331/1.5 +XXXX_1:C278 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C226/1.5 C224/1.5 C279/1.5 +XXXX_1:C279 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C278/1.5 C280/1.5 C331/1.5 +XXXX_1:C280 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C228/1.5 C279/1.5 C281/1.5 +XXXX_1:C281 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C280/1.5 C333/1.5 C335/1.5 +XXXX_1:C282 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C230/1.5 C228/1.5 C283/1.5 +XXXX_1:C283 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C282/1.5 C284/1.5 C335/1.5 +XXXX_1:C284 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C232/1.5 C283/1.5 C285/1.5 +XXXX_1:C285 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C284/1.5 C337/1.5 C339/1.5 +XXXX_1:C286 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C234/1.5 C232/1.5 C287/1.5 +XXXX_1:C287 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C286/1.5 C288/1.5 C339/1.5 +XXXX_1:C288 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C287/1.5 C289/1.5 +XXXX_1:C289 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C288/1.5 C341/1.5 C343/1.5 +XXXX_1:C290 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C238/1.5 C291/1.5 +XXXX_1:C291 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C290/1.5 C292/1.5 C343/1.5 +XXXX_1:C292 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C240/1.5 C291/1.5 C293/1.5 +XXXX_1:C293 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C292/1.5 C345/1.5 C347/1.5 +XXXX_1:C294 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C242/1.5 C240/1.5 C295/1.5 +XXXX_1:C295 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C294/1.5 C296/1.5 C347/1.5 +XXXX_1:C296 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C244/1.5 C295/1.5 C297/1.5 +XXXX_1:C297 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C296/1.5 C349/1.5 C351/1.5 +XXXX_1:C298 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C246/1.5 C244/1.5 C299/1.5 +XXXX_1:C299 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C298/1.5 C300/1.5 C351/1.5 +XXXX_1:C300 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C248/1.5 C301/1.5 +XXXX_1:C301 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C300/1.5 C353/1.5 C355/1.5 +XXXX_1:C302 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C248/1.5 C250/1.5 C303/1.5 +XXXX_1:C303 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C302/1.5 C304/1.5 C355/1.5 +XXXX_1:C304 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C252/1.5 C303/1.5 C305/1.5 +XXXX_1:C305 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C304/1.5 C357/1.5 C359/1.5 +XXXX_1:C306 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C252/1.5 C307/1.5 +XXXX_1:C307 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C306/1.5 C308/1.5 C359/1.5 +XXXX_1:C308 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C256/1.5 C307/1.5 C309/1.5 +XXXX_1:C309 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C308/1.5 C361/1.5 C363/1.5 +XXXX_1:C310 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C258/1.5 C256/1.5 C311/1.5 +XXXX_1:C311 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C310/1.5 C312/1.5 C363/1.5 +XXXX_1:C312 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C260/1.5 C311/1.5 C313/1.5 +XXXX_1:C313 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C312/1.5 C365/1.5 C367/1.5 +XXXX_1:C314 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C262/1.5 C260/1.5 C315/1.5 +XXXX_1:C315 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12%001#1/1.5 C314/1.5 C367/1.5 +XXXX_1:C316 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C369/1.5 C598%00-1#1/1.5 +XXXX_1:C317 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C316/1.5 C318/1.5 +XXXX_1:C318 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C371/1.5 C373/1.5 +XXXX_1:C319 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C267/1.5 C320/1.5 +XXXX_1:C320 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C319/1.5 C321/1.5 C373/1.5 +XXXX_1:C321 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C269/1.5 C320/1.5 C322/1.5 +XXXX_1:C322 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C321/1.5 C375/1.5 C377/1.5 +XXXX_1:C323 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C271/1.5 C269/1.5 C324/1.5 +XXXX_1:C324 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C323/1.5 C325/1.5 C377/1.5 +XXXX_1:C325 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C273/1.5 C324/1.5 C326/1.5 +XXXX_1:C326 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C325/1.5 C379/1.5 C381/1.5 +XXXX_1:C327 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C275/1.5 C273/1.5 C328/1.5 +XXXX_1:C328 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C327/1.5 C329/1.5 C381/1.5 +XXXX_1:C329 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C328/1.5 C277/1.5 C330/1.5 +XXXX_1:C330 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C329/1.5 C383/1.5 C385/1.5 +XXXX_1:C331 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C279/1.5 C277/1.5 C332/1.5 +XXXX_1:C332 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C331/1.5 C333/1.5 C385/1.5 +XXXX_1:C333 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C332/1.5 C334/1.5 +XXXX_1:C334 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C333/1.5 C387/1.5 C389/1.5 +XXXX_1:C335 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C283/1.5 C336/1.5 +XXXX_1:C336 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C335/1.5 C337/1.5 C389/1.5 +XXXX_1:C337 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C285/1.5 C336/1.5 C338/1.5 +XXXX_1:C338 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C337/1.5 C391/1.5 C393/1.5 +XXXX_1:C339 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C287/1.5 C285/1.5 C340/1.5 +XXXX_1:C340 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C339/1.5 C341/1.5 C393/1.5 +XXXX_1:C341 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C289/1.5 C340/1.5 C342/1.5 +XXXX_1:C342 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C341/1.5 C395/1.5 C397/1.5 +XXXX_1:C343 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C291/1.5 C289/1.5 C344/1.5 +XXXX_1:C344 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C343/1.5 C345/1.5 C397/1.5 +XXXX_1:C345 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C344/1.5 C293/1.5 C346/1.5 +XXXX_1:C346 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C345/1.5 C399/1.5 C401/1.5 +XXXX_1:C347 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C295/1.5 C293/1.5 C348/1.5 +XXXX_1:C348 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C347/1.5 C349/1.5 C401/1.5 +XXXX_1:C349 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C297/1.5 C348/1.5 C350/1.5 +XXXX_1:C350 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C349/1.5 C403/1.5 C405/1.5 +XXXX_1:C351 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C297/1.5 C352/1.5 +XXXX_1:C352 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C351/1.5 C353/1.5 C405/1.5 +XXXX_1:C353 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C301/1.5 C352/1.5 C354/1.5 +XXXX_1:C354 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C353/1.5 C407/1.5 C409/1.5 +XXXX_1:C355 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C303/1.5 C301/1.5 C356/1.5 +XXXX_1:C356 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C355/1.5 C357/1.5 C409/1.5 +XXXX_1:C357 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C305/1.5 C356/1.5 C358/1.5 +XXXX_1:C358 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C357/1.5 C411/1.5 C413/1.5 +XXXX_1:C359 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C307/1.5 C305/1.5 C360/1.5 +XXXX_1:C360 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C359/1.5 C361/1.5 C413/1.5 +XXXX_1:C361 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C309/1.5 C362/1.5 +XXXX_1:C362 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C361/1.5 C415/1.5 C417/1.5 +XXXX_1:C363 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C311/1.5 C309/1.5 C364/1.5 +XXXX_1:C364 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C363/1.5 C365/1.5 C417/1.5 +XXXX_1:C365 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C313/1.5 C364/1.5 C366/1.5 +XXXX_1:C366 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C365/1.5 C419/1.5 C421/1.5 +XXXX_1:C367 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C315/1.5 C313/1.5 C368/1.5 +XXXX_1:C368 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C367/1.5 C28%001#1/1.5 C421/1.5 +XXXX_1:C369 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C316/1.5 C370/1.5 C603%00-1#1/1.5 +XXXX_1:C370 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C369/1.5 C371/1.5 +XXXX_1:C371 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C318/1.5 C370/1.5 C372/1.5 +XXXX_1:C372 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C371/1.5 C422/1.5 +XXXX_1:C373 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C320/1.5 C318/1.5 C374/1.5 +XXXX_1:C374 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C373/1.5 C375/1.5 C422/1.5 +XXXX_1:C375 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C374/1.5 C322/1.5 C376/1.5 +XXXX_1:C376 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C375/1.5 C424/1.5 C425/1.5 +XXXX_1:C377 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C324/1.5 C322/1.5 C378/1.5 +XXXX_1:C378 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C377/1.5 C379/1.5 C425/1.5 +XXXX_1:C379 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C378/1.5 C380/1.5 +XXXX_1:C380 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C379/1.5 C427/1.5 C429/1.5 +XXXX_1:C381 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C328/1.5 C382/1.5 +XXXX_1:C382 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C381/1.5 C383/1.5 C429/1.5 +XXXX_1:C383 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C330/1.5 C382/1.5 C384/1.5 +XXXX_1:C384 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C383/1.5 C431/1.5 C433/1.5 +XXXX_1:C385 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C332/1.5 C330/1.5 C386/1.5 +XXXX_1:C386 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C385/1.5 C387/1.5 C433/1.5 +XXXX_1:C387 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C334/1.5 C386/1.5 C388/1.5 +XXXX_1:C388 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C387/1.5 C435/1.5 C437/1.5 +XXXX_1:C389 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C336/1.5 C334/1.5 C390/1.5 +XXXX_1:C390 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C389/1.5 C391/1.5 C437/1.5 +XXXX_1:C391 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C390/1.5 C338/1.5 C392/1.5 +XXXX_1:C392 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C391/1.5 C439/1.5 C441/1.5 +XXXX_1:C393 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C340/1.5 C338/1.5 C394/1.5 +XXXX_1:C394 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C393/1.5 C395/1.5 C441/1.5 +XXXX_1:C395 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C394/1.5 C396/1.5 +XXXX_1:C396 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C395/1.5 C443/1.5 C445/1.5 +XXXX_1:C397 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C344/1.5 C398/1.5 +XXXX_1:C398 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C397/1.5 C399/1.5 C445/1.5 +XXXX_1:C399 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C346/1.5 C398/1.5 C400/1.5 +XXXX_1:C400 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C399/1.5 C447/1.5 C449/1.5 +XXXX_1:C401 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C348/1.5 C346/1.5 C402/1.5 +XXXX_1:C402 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C401/1.5 C403/1.5 C449/1.5 +XXXX_1:C403 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C350/1.5 C402/1.5 C404/1.5 +XXXX_1:C404 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C403/1.5 C451/1.5 C453/1.5 +XXXX_1:C405 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C352/1.5 C350/1.5 C406/1.5 +XXXX_1:C406 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C405/1.5 C407/1.5 C453/1.5 +XXXX_1:C407 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C406/1.5 C354/1.5 C408/1.5 +XXXX_1:C408 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C407/1.5 C455/1.5 C457/1.5 +XXXX_1:C409 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C354/1.5 C356/1.5 C410/1.5 +XXXX_1:C410 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C409/1.5 C411/1.5 C457/1.5 +XXXX_1:C411 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C358/1.5 C410/1.5 C412/1.5 +XXXX_1:C412 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C411/1.5 C459/1.5 C461/1.5 +XXXX_1:C413 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C358/1.5 C414/1.5 +XXXX_1:C414 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C413/1.5 C415/1.5 C461/1.5 +XXXX_1:C415 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C362/1.5 C414/1.5 C416/1.5 +XXXX_1:C416 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C415/1.5 C463/1.5 C465/1.5 +XXXX_1:C417 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C364/1.5 C362/1.5 C418/1.5 +XXXX_1:C418 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C417/1.5 C419/1.5 C465/1.5 +XXXX_1:C419 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C366/1.5 C418/1.5 C420/1.5 +XXXX_1:C420 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C419/1.5 C50%001#1/1.5 C467/1.5 +XXXX_1:C421 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C368/1.5 C366/1.5 C27%001#1/1.5 +XXXX_1:C422 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C372/1.5 C374/1.5 C423/1.5 +XXXX_1:C423 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C422/1.5 C424/1.5 +XXXX_1:C424 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C10/1.5 C376/1.5 C423/1.5 +XXXX_1:C425 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C378/1.5 C376/1.5 C426/1.5 +XXXX_1:C426 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C425/1.5 C427/1.5 C468/1.5 +XXXX_1:C427 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C380/1.5 C426/1.5 C428/1.5 +XXXX_1:C428 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C427/1.5 C469/1.5 C470/1.5 +XXXX_1:C429 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C382/1.5 C380/1.5 C430/1.5 +XXXX_1:C430 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C429/1.5 C431/1.5 C470/1.5 +XXXX_1:C431 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C384/1.5 C430/1.5 C432/1.5 +XXXX_1:C432 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C431/1.5 C472/1.5 C474/1.5 +XXXX_1:C433 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C386/1.5 C384/1.5 C434/1.5 +XXXX_1:C434 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C433/1.5 C435/1.5 C474/1.5 +XXXX_1:C435 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C434/1.5 C436/1.5 +XXXX_1:C436 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C435/1.5 C476/1.5 C478/1.5 +XXXX_1:C437 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C390/1.5 C438/1.5 +XXXX_1:C438 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C437/1.5 C439/1.5 C478/1.5 +XXXX_1:C439 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C392/1.5 C438/1.5 C440/1.5 +XXXX_1:C440 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C439/1.5 C480/1.5 C482/1.5 +XXXX_1:C441 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C394/1.5 C392/1.5 C442/1.5 +XXXX_1:C442 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C441/1.5 C443/1.5 C482/1.5 +XXXX_1:C443 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C396/1.5 C442/1.5 C444/1.5 +XXXX_1:C444 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C443/1.5 C484/1.5 C486/1.5 +XXXX_1:C445 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C398/1.5 C396/1.5 C446/1.5 +XXXX_1:C446 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C445/1.5 C447/1.5 C486/1.5 +XXXX_1:C447 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C400/1.5 C446/1.5 C448/1.5 +XXXX_1:C448 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C447/1.5 C488/1.5 C490/1.5 +XXXX_1:C449 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C402/1.5 C400/1.5 C450/1.5 +XXXX_1:C450 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C449/1.5 C451/1.5 C490/1.5 +XXXX_1:C451 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C450/1.5 C452/1.5 +XXXX_1:C452 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C451/1.5 C492/1.5 C494/1.5 +XXXX_1:C453 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C406/1.5 C454/1.5 +XXXX_1:C454 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C453/1.5 C455/1.5 C494/1.5 +XXXX_1:C455 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C408/1.5 C454/1.5 C456/1.5 +XXXX_1:C456 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C455/1.5 C496/1.5 C498/1.5 +XXXX_1:C457 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C410/1.5 C408/1.5 C458/1.5 +XXXX_1:C458 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C457/1.5 C459/1.5 C498/1.5 +XXXX_1:C459 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C412/1.5 C458/1.5 C460/1.5 +XXXX_1:C460 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C459/1.5 C500/1.5 C502/1.5 +XXXX_1:C461 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C414/1.5 C412/1.5 C462/1.5 +XXXX_1:C462 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C461/1.5 C463/1.5 C502/1.5 +XXXX_1:C463 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C416/1.5 C464/1.5 +XXXX_1:C464 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C463/1.5 C504/1.5 C506/1.5 +XXXX_1:C465 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C416/1.5 C418/1.5 C466/1.5 +XXXX_1:C466 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C465/1.5 C467/1.5 C506/1.5 +XXXX_1:C467 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C420/1.5 C80%001#1/1.5 C466/1.5 +XXXX_1:C468 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C426/1.5 C10/1.5 C11/1.5 +XXXX_1:C469 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C24/1.5 C11/1.5 +XXXX_1:C470 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C430/1.5 C471/1.5 +XXXX_1:C471 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C470/1.5 C472/1.5 +XXXX_1:C472 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C432/1.5 C471/1.5 C473/1.5 +XXXX_1:C473 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C472/1.5 C509/1.5 +XXXX_1:C474 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C434/1.5 C432/1.5 C475/1.5 +XXXX_1:C475 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C474/1.5 C476/1.5 C509/1.5 +XXXX_1:C476 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C436/1.5 C475/1.5 C477/1.5 +XXXX_1:C477 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C476/1.5 C511/1.5 C512/1.5 +XXXX_1:C478 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C438/1.5 C436/1.5 C479/1.5 +XXXX_1:C479 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C478/1.5 C480/1.5 C512/1.5 +XXXX_1:C480 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C440/1.5 C479/1.5 C481/1.5 +XXXX_1:C481 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C480/1.5 C514/1.5 C516/1.5 +XXXX_1:C482 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C442/1.5 C440/1.5 C483/1.5 +XXXX_1:C483 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C482/1.5 C484/1.5 C516/1.5 +XXXX_1:C484 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C483/1.5 C485/1.5 +XXXX_1:C485 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C484/1.5 C518/1.5 C520/1.5 +XXXX_1:C486 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C446/1.5 C487/1.5 +XXXX_1:C487 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C486/1.5 C488/1.5 C520/1.5 +XXXX_1:C488 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C448/1.5 C487/1.5 C489/1.5 +XXXX_1:C489 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C488/1.5 C522/1.5 C524/1.5 +XXXX_1:C490 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C450/1.5 C448/1.5 C491/1.5 +XXXX_1:C491 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C490/1.5 C492/1.5 C524/1.5 +XXXX_1:C492 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C452/1.5 C491/1.5 C493/1.5 +XXXX_1:C493 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C492/1.5 C526/1.5 C528/1.5 +XXXX_1:C494 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C454/1.5 C452/1.5 C495/1.5 +XXXX_1:C495 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C494/1.5 C496/1.5 C528/1.5 +XXXX_1:C496 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C495/1.5 C456/1.5 C497/1.5 +XXXX_1:C497 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C496/1.5 C530/1.5 C532/1.5 +XXXX_1:C498 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C458/1.5 C456/1.5 C499/1.5 +XXXX_1:C499 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C498/1.5 C500/1.5 C532/1.5 +XXXX_1:C500 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C460/1.5 C499/1.5 C501/1.5 +XXXX_1:C501 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C500/1.5 C534/1.5 C536/1.5 +XXXX_1:C502 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C460/1.5 C503/1.5 +XXXX_1:C503 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C502/1.5 C504/1.5 C536/1.5 +XXXX_1:C504 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C464/1.5 C503/1.5 C505/1.5 +XXXX_1:C505 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C504/1.5 C538/1.5 C540/1.5 +XXXX_1:C506 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C466/1.5 C464/1.5 C507/1.5 +XXXX_1:C507 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C506/1.5 C508/1.5 C540/1.5 +XXXX_1:C508 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80%001#1/1.5 C507/1.5 C117%001#1/1.5 +XXXX_1:C509 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C475/1.5 C473/1.5 C510/1.5 +XXXX_1:C510 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C509/1.5 C511/1.5 +XXXX_1:C511 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C477/1.5 C510/1.5 +XXXX_1:C512 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C477/1.5 C479/1.5 C513/1.5 +XXXX_1:C513 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C512/1.5 C514/1.5 C542/1.5 +XXXX_1:C514 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C481/1.5 C513/1.5 C515/1.5 +XXXX_1:C515 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C514/1.5 C543/1.5 +XXXX_1:C516 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C483/1.5 C481/1.5 C517/1.5 +XXXX_1:C517 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C516/1.5 C518/1.5 C543/1.5 +XXXX_1:C518 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C485/1.5 C517/1.5 C519/1.5 +XXXX_1:C519 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C518/1.5 C545/1.5 C547/1.5 +XXXX_1:C520 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C487/1.5 C485/1.5 C521/1.5 +XXXX_1:C521 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C520/1.5 C522/1.5 C547/1.5 +XXXX_1:C522 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C521/1.5 C489/1.5 C523/1.5 +XXXX_1:C523 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C522/1.5 C549/1.5 C551/1.5 +XXXX_1:C524 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C491/1.5 C489/1.5 C525/1.5 +XXXX_1:C525 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C524/1.5 C526/1.5 C551/1.5 +XXXX_1:C526 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C525/1.5 C527/1.5 +XXXX_1:C527 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C526/1.5 C553/1.5 C555/1.5 +XXXX_1:C528 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C495/1.5 C529/1.5 +XXXX_1:C529 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C528/1.5 C530/1.5 C555/1.5 +XXXX_1:C530 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C497/1.5 C529/1.5 C531/1.5 +XXXX_1:C531 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C530/1.5 C557/1.5 C559/1.5 +XXXX_1:C532 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C499/1.5 C497/1.5 C533/1.5 +XXXX_1:C533 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C532/1.5 C534/1.5 C559/1.5 +XXXX_1:C534 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C501/1.5 C533/1.5 C535/1.5 +XXXX_1:C535 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C534/1.5 C561/1.5 C563/1.5 +XXXX_1:C536 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C503/1.5 C501/1.5 C537/1.5 +XXXX_1:C537 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C536/1.5 C538/1.5 C563/1.5 +XXXX_1:C538 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C537/1.5 C505/1.5 C539/1.5 +XXXX_1:C539 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C538/1.5 C565/1.5 C567/1.5 +XXXX_1:C540 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C505/1.5 C507/1.5 C541/1.5 +XXXX_1:C541 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C540/1.5 C161%001#1/1.5 C567/1.5 +XXXX_1:C542 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C513/1.5 C48/1.5 C49/1.5 +XXXX_1:C543 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C517/1.5 C515/1.5 C544/1.5 +XXXX_1:C544 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C543/1.5 C545/1.5 +XXXX_1:C545 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C544/1.5 C546/1.5 +XXXX_1:C546 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C545/1.5 C111/1.5 C568/1.5 +XXXX_1:C547 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C521/1.5 C548/1.5 +XXXX_1:C548 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C547/1.5 C549/1.5 C568/1.5 +XXXX_1:C549 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C523/1.5 C548/1.5 C550/1.5 +XXXX_1:C550 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C549/1.5 C570/1.5 C571/1.5 +XXXX_1:C551 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C525/1.5 C523/1.5 C552/1.5 +XXXX_1:C552 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C551/1.5 C553/1.5 C571/1.5 +XXXX_1:C553 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C527/1.5 C552/1.5 C554/1.5 +XXXX_1:C554 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C553/1.5 C573/1.5 C575/1.5 +XXXX_1:C555 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C529/1.5 C527/1.5 C556/1.5 +XXXX_1:C556 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C555/1.5 C557/1.5 C575/1.5 +XXXX_1:C557 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C556/1.5 C531/1.5 C558/1.5 +XXXX_1:C558 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C557/1.5 C577/1.5 C579/1.5 +XXXX_1:C559 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C533/1.5 C531/1.5 C560/1.5 +XXXX_1:C560 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C559/1.5 C561/1.5 C579/1.5 +XXXX_1:C561 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C560/1.5 C562/1.5 +XXXX_1:C562 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C561/1.5 C581/1.5 C583/1.5 +XXXX_1:C563 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C537/1.5 C564/1.5 +XXXX_1:C564 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C563/1.5 C565/1.5 C583/1.5 +XXXX_1:C565 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C539/1.5 C564/1.5 C566/1.5 +XXXX_1:C566 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C565/1.5 C211%001#1/1.5 C585/1.5 +XXXX_1:C567 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160%001#1/1.5 C541/1.5 C539/1.5 +XXXX_1:C568 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C548/1.5 C546/1.5 C569/1.5 +XXXX_1:C569 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C568/1.5 C570/1.5 +XXXX_1:C570 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C569/1.5 C550/1.5 C115/1.5 +XXXX_1:C571 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C552/1.5 C550/1.5 C572/1.5 +XXXX_1:C572 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C571/1.5 C573/1.5 C587/1.5 +XXXX_1:C573 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C572/1.5 C574/1.5 +XXXX_1:C574 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C573/1.5 C588/1.5 +XXXX_1:C575 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C556/1.5 C576/1.5 +XXXX_1:C576 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C575/1.5 C577/1.5 C588/1.5 +XXXX_1:C577 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C558/1.5 C576/1.5 C578/1.5 +XXXX_1:C578 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C577/1.5 C590/1.5 C592/1.5 +XXXX_1:C579 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C560/1.5 C558/1.5 C580/1.5 +XXXX_1:C580 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C579/1.5 C581/1.5 C592/1.5 +XXXX_1:C581 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C562/1.5 C580/1.5 C582/1.5 +XXXX_1:C582 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C581/1.5 C594/1.5 C596/1.5 +XXXX_1:C583 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C564/1.5 C562/1.5 C584/1.5 +XXXX_1:C584 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C583/1.5 C585/1.5 C596/1.5 +XXXX_1:C585 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C584/1.5 C566/1.5 C586/1.5 +XXXX_1:C586 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C585/1.5 C264%001#1/1.5 C598/1.5 +XXXX_1:C587 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C572/1.5 C115/1.5 +XXXX_1:C588 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C576/1.5 C574/1.5 C589/1.5 +XXXX_1:C589 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C588/1.5 C590/1.5 +XXXX_1:C590 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C589/1.5 C578/1.5 C591/1.5 +XXXX_1:C591 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C590/1.5 C599/1.5 +XXXX_1:C592 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C580/1.5 C578/1.5 C593/1.5 +XXXX_1:C593 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C592/1.5 C594/1.5 C599/1.5 +XXXX_1:C594 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C593/1.5 C595/1.5 +XXXX_1:C595 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C594/1.5 C601/1.5 C602/1.5 +XXXX_1:C596 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C584/1.5 C597/1.5 +XXXX_1:C597 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C596/1.5 C598/1.5 C602/1.5 +XXXX_1:C598 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C586/1.5 C316%001#1/1.5 C597/1.5 +XXXX_1:C599 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C593/1.5 C591/1.5 C600/1.5 +XXXX_1:C600 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C599/1.5 C207/1.5 C601/1.5 +XXXX_1:C601 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C595/1.5 C600/1.5 C209/1.5 +XXXX_1:C602 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C597/1.5 C595/1.5 C603/1.5 +XXXX_1:C603 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C369%001#1/1.5 C602/1.5 C604/1.5 +XXXX_1:C604 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C210/1.5 C603/1.5 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/crambin-class1.car b/tools/msi2lmp/test/crambin-class1.car new file mode 100644 index 0000000000..cee005c9b9 --- /dev/null +++ b/tools/msi2lmp/test/crambin-class1.car @@ -0,0 +1,649 @@ +!BIOSYM archive 3 +PBC=OFF +input file for discover +!DATE Mon Jul 14 13:41:23 1997 +N 17.047000885 14.098999977 3.625000000 THRN 1 n4 N -0.500 +HN3 16.238992691 14.681707382 3.886676073 THRN 1 hn H 0.360 +HN1 17.917675018 14.581335068 3.889913321 THRN 1 hn H 0.360 +HN2 17.039421082 13.939416885 2.607465982 THRN 1 hn H 0.360 +CA 16.966999054 12.784000397 4.337999821 THRN 1 ca C 0.320 +HA 16.972635269 11.928232193 3.662923098 THRN 1 h H 0.100 +C 15.685000420 12.755000114 5.132999897 THRN 1 c' C 0.380 +O 15.267999649 13.824999809 5.593999863 THRN 1 o' O -0.380 +CB 18.170000076 12.703000069 5.336999893 THRN 1 c1 C -0.070 +HB 18.120826721 13.621001244 5.922624588 THRN 1 h H 0.100 +OG1 19.333999634 12.829000473 4.462999821 THRN 1 oh O -0.380 +HG1 19.691650391 13.794054985 4.503693104 THRN 1 ho H 0.350 +CG2 18.149999619 11.545999527 6.303999901 THRN 1 c3 C -0.300 +HG21 19.007284164 11.616475105 6.973474979 THRN 1 h H 0.100 +HG22 17.230155945 11.575787544 6.888035774 THRN 1 h H 0.100 +HG23 18.198083878 10.608263016 5.750428200 THRN 1 h H 0.100 +N 15.114999771 11.555000305 5.264999866 THR 2 n N -0.500 +HN 15.528337479 10.717791557 4.830105782 THR 2 hn H 0.280 +CA 13.855999947 11.468999863 6.065999985 THR 2 ca C 0.120 +HA 13.508913994 12.491562843 6.214313030 THR 2 h H 0.100 +C 14.163999557 10.784999847 7.379000187 THR 2 c' C 0.380 +O 14.993000031 9.862000465 7.442999840 THR 2 o' O -0.380 +CB 12.732000351 10.711000443 5.261000156 THR 2 c1 C -0.070 +HB 11.753349304 10.621357918 5.732493877 THR 2 h H 0.100 +OG1 13.307999611 9.439000130 4.926000118 THR 2 oh O -0.380 +HG1 12.585855484 8.833214760 4.510751247 THR 2 ho H 0.350 +CG2 12.484000206 11.442000389 3.894999981 THR 2 c3 C -0.300 +HG21 11.803796768 10.849267006 3.283370495 THR 2 h H 0.100 +HG22 12.044157028 12.421771049 4.081242085 THR 2 h H 0.100 +HG23 13.431519508 11.563512802 3.370076180 THR 2 h H 0.100 +N 13.487999916 11.241000175 8.416999817 CYS 3 n N -0.500 +HN 12.810626030 12.002311707 8.267102242 CYS 3 hn H 0.280 +CA 13.659999847 10.706999779 9.786999702 CYS 3 ca C 0.120 +HA 14.238283157 9.783084869 9.778588295 CYS 3 h H 0.100 +C 12.269000053 10.430999756 10.322999954 CYS 3 c' C 0.380 +O 11.392999649 11.307999611 10.185000420 CYS 3 o' O -0.380 +CB 14.368000031 11.748000145 10.690999985 CYS 3 c2 C -0.300 +HB1 13.670405388 12.570071220 10.851186752 CYS 3 h H 0.100 +HB2 14.606354713 11.254445076 11.633172989 CYS 3 h H 0.100 +SG 15.885000229 12.425999641 10.015999794 CYS 3 s1 S 0.100 +N 12.019000053 9.272000313 10.928000450 CYS 4 n N -0.500 +HN 12.770128250 8.579818726 11.060630798 CYS 4 hn H 0.280 +CA 10.645999908 8.991000175 11.407999992 CYS 4 ca C 0.120 +HA 10.045209885 9.855814934 11.126492500 CYS 4 h H 0.100 +C 10.654000282 8.793000221 12.918999672 CYS 4 c' C 0.380 +O 11.659000397 8.295999527 13.491000175 CYS 4 o' O -0.380 +CB 10.057000160 7.751999855 10.682000160 CYS 4 c2 C -0.300 +HB1 10.731808662 6.925758839 10.905740738 CYS 4 h H 0.100 +HB2 9.122684479 7.521792412 11.194015503 CYS 4 h H 0.100 +SG 9.836999893 8.017999649 8.904000282 CYS 4 s1 S 0.100 +N 9.560999870 9.107999802 13.562999725 PRO 5 n N -0.420 +CA 9.447999954 9.034000397 15.012000084 PRO 5 ca C 0.060 +HA 10.341467857 9.534400940 15.385380745 PRO 5 h H 0.100 +CD 8.366000175 9.803999901 12.958000183 PRO 5 c2 C 0.060 +HD1 8.002507210 9.270477295 12.079748154 PRO 5 h H 0.100 +HD2 8.616027832 10.819077492 12.649448395 PRO 5 h H 0.100 +C 9.288000107 7.670000076 15.605999947 PRO 5 c' C 0.380 +O 9.489999771 7.519000053 16.819000244 PRO 5 o' O -0.380 +CB 8.229999542 9.956999779 15.345000267 PRO 5 c2 C -0.200 +HB1 7.714309216 9.644173622 16.252912521 PRO 5 h H 0.100 +HB2 8.527364731 10.997467041 15.475772858 PRO 5 h H 0.100 +CG 7.337999821 9.786000252 14.114000320 PRO 5 c2 C -0.200 +HG1 6.782078266 8.848659515 14.135046959 PRO 5 h H 0.100 +HG2 6.614880562 10.595389366 14.013560295 PRO 5 h H 0.100 +N 8.875000000 6.685999870 14.795999527 SER 6 n N -0.500 +HN 8.693690300 6.898229599 13.804543495 SER 6 hn H 0.280 +CA 8.673000336 5.314000130 15.279000282 SER 6 ca C 0.120 +HA 9.487320900 5.098019123 15.970617294 SER 6 h H 0.100 +C 8.753000259 4.375999928 14.083000183 SER 6 c' C 0.380 +O 8.725999832 4.857999802 12.923000336 SER 6 o' O -0.380 +CB 7.340000153 5.120999813 15.996000290 SER 6 c2 C -0.170 +HB1 7.303732872 4.135610104 16.460533142 SER 6 h H 0.100 +HB2 7.204785347 5.896010399 16.750438690 SER 6 h H 0.100 +OG 6.274000168 5.219999790 15.031000137 SER 6 oh O -0.380 +HG 6.086399078 6.211903572 14.826469421 SER 6 ho H 0.350 +N 8.880999565 3.075000048 14.357999802 ILE 7 n N -0.500 +HN 8.958233833 2.761164188 15.335978508 ILE 7 hn H 0.280 +CA 8.911999702 2.082999945 13.258000374 ILE 7 ca C 0.120 +HA 9.752125740 2.304961205 12.599957466 ILE 7 h H 0.100 +C 7.580999851 2.089999914 12.505999565 ILE 7 c' C 0.380 +O 7.670000076 2.030999899 11.244999886 ILE 7 o' O -0.380 +CB 9.206999779 0.676999986 13.923999786 ILE 7 c1 C -0.100 +HB 8.631069183 0.572530746 14.843504906 ILE 7 h H 0.100 +CG1 10.713999748 0.702000022 14.312000275 ILE 7 c2 C -0.200 +HG11 11.291265488 0.728613675 13.387794495 ILE 7 h H 0.100 +HG12 10.887344360 1.603095889 14.900283813 ILE 7 h H 0.100 +CG2 8.810999870 -0.476999998 12.968999863 ILE 7 c3 C -0.300 +HG21 9.032923698 -1.433422685 13.442394257 ILE 7 h H 0.100 +HG22 7.744652271 -0.418968171 12.750744820 ILE 7 h H 0.100 +HG23 9.376438141 -0.391609550 12.041049957 ILE 7 h H 0.100 +CD1 11.185000420 -0.515999973 15.142000198 ILE 7 c3 C -0.300 +HD11 11.020709038 -1.430322766 14.571805000 ILE 7 h H 0.100 +HD12 12.246717453 -0.414458960 15.366830826 ILE 7 h H 0.100 +HD13 10.619837761 -0.562440276 16.072879791 ILE 7 h H 0.100 +N 6.458000183 2.161999941 13.159000397 VAL 8 n N -0.500 +HN 6.476118088 2.187154531 14.188533783 VAL 8 hn H 0.280 +CA 5.144999981 2.209000111 12.453000069 VAL 8 ca C 0.120 +HA 5.026936531 1.265246391 11.920561790 VAL 8 h H 0.100 +C 5.114999771 3.378999949 11.461000443 VAL 8 c' C 0.380 +O 4.664000034 3.267999887 10.343000412 VAL 8 o' O -0.380 +CB 3.994999886 2.354000092 13.477999687 VAL 8 c1 C -0.100 +HB 4.418568611 3.051678419 14.200449944 VAL 8 h H 0.100 +CG1 2.716000080 2.891000032 12.869000435 VAL 8 c3 C -0.300 +HG11 1.981043458 3.059607983 13.656088829 VAL 8 h H 0.100 +HG12 2.923026085 3.831490993 12.358395576 VAL 8 h H 0.100 +HG13 2.322393417 2.168816090 12.153719902 VAL 8 h H 0.100 +CG2 3.757999897 1.031999946 14.208000183 VAL 8 c3 C -0.300 +HG21 3.374393702 0.292122275 13.505486488 VAL 8 h H 0.100 +HG22 4.697329521 0.676970363 14.631930351 VAL 8 h H 0.100 +HG23 3.033046246 1.182916164 15.007855415 VAL 8 h H 0.100 +N 5.605999947 4.546000004 11.940999985 ALA 9 n N -0.500 +HN 5.984637260 4.591287613 12.897809029 ALA 9 hn H 0.280 +CA 5.598000050 5.767000198 11.081999779 ALA 9 ca C 0.120 +HA 4.565777779 5.921326160 10.767674446 ALA 9 h H 0.100 +C 6.440999985 5.526999950 9.850000381 ALA 9 c' C 0.380 +O 6.052000046 5.933000088 8.744000435 ALA 9 o' O -0.380 +CB 6.021999836 6.977000237 11.890999794 ALA 9 c3 C -0.300 +HB1 5.950239658 7.871601582 11.272420883 ALA 9 h H 0.100 +HB2 5.369528770 7.081964016 12.757813454 ALA 9 h H 0.100 +HB3 7.051515102 6.848640919 12.225253105 ALA 9 h H 0.100 +N 7.646999836 4.908999920 10.005000114 ARG 10 n N -0.500 +HN 7.968383789 4.648912430 10.948380470 ARG 10 hn H 0.280 +CA 8.496000290 4.609000206 8.836999893 ARG 10 ca C 0.120 +HA 8.672454834 5.551135063 8.318015099 ARG 10 h H 0.100 +C 7.797999859 3.608999968 7.875999928 ARG 10 c' C 0.380 +O 7.877999783 3.778000116 6.651000023 ARG 10 o' O -0.380 +CB 9.847000122 4.019999981 9.305000305 ARG 10 c2 C -0.200 +HB1 10.292553902 4.780714035 9.946011543 ARG 10 h H 0.110 +HB2 9.592742920 3.191395044 9.965959549 ARG 10 h H 0.110 +CG 10.751999855 3.607000113 8.149000168 ARG 10 c2 C -0.200 +HG1 11.631093979 3.136696339 8.589575768 ARG 10 h H 0.130 +HG2 10.187005997 2.897431850 7.544521332 ARG 10 h H 0.130 +CD 11.225999832 4.698999882 7.243999958 ARG 10 c2 C -0.160 +HD1 11.795847893 4.300052166 6.404825211 ARG 10 h H 0.130 +HD2 10.397437096 5.319350719 6.902313709 ARG 10 h H 0.130 +NE 12.142999649 5.571000099 8.034999847 ARG 10 n N -0.560 +CZ 12.758000374 6.609000206 7.442999840 ARG 10 cr C 0.380 +NH1 12.538999557 6.932000160 6.157999992 ARG 10 n2 N -0.560 +HH11 11.887275696 6.371951103 5.590105534 ARG 10 hn H 0.280 +HH12 13.022671700 7.739827156 5.740416050 ARG 10 hn H 0.280 +NH2 13.600999832 7.322000027 8.201999664 ARG 10 n2 N -0.560 +HH21 13.756224632 7.059009075 9.185687065 ARG 10 hn H 0.280 +HH22 14.093895912 8.133021355 7.801752567 ARG 10 hn H 0.280 +N 7.185999870 2.582000017 8.444999695 SER 11 n N -0.500 +HN 7.181996822 2.472300768 9.469133377 SER 11 hn H 0.280 +CA 6.500000000 1.583999991 7.565000057 SER 11 ca C 0.120 +HA 7.232992172 1.158654571 6.879504681 SER 11 h H 0.100 +C 5.381999969 2.312999964 6.772999763 SER 11 c' C 0.380 +O 5.212999821 2.016000032 5.557000160 SER 11 o' O -0.380 +CB 5.907999992 0.462000012 8.399999619 SER 11 c2 C -0.170 +HB1 5.275885105 0.867496729 9.190001488 SER 11 h H 0.100 +HB2 5.339412212 -0.222457558 7.770455360 SER 11 h H 0.100 +OG 6.989999771 -0.272000015 9.012000084 SER 11 oh O -0.380 +HG 6.754035950 -0.477917194 9.993233681 SER 11 ho H 0.350 +N 4.647999763 3.181999922 7.446000099 ASN 12 n N -0.500 +HN 4.830713749 3.344167471 8.446608543 ASN 12 hn H 0.280 +CA 3.545000076 3.934999943 6.750999928 ASN 12 ca C 0.120 +HA 2.931945086 3.139469147 6.327450275 ASN 12 h H 0.100 +C 4.106999874 4.850999832 5.690999985 ASN 12 c' C 0.380 +O 3.536000013 5.000999928 4.617000103 ASN 12 o' O -0.380 +CB 2.663000107 4.677000046 7.748000145 ASN 12 c2 C -0.200 +HB1 3.340831280 5.294844151 8.336993217 ASN 12 h H 0.100 +HB2 2.070847750 5.373784065 7.154748440 ASN 12 h H 0.100 +CG 1.802000046 3.734999895 8.609999657 ASN 12 c' C 0.380 +OD1 1.567000031 2.612999916 8.164999962 ASN 12 o' O -0.380 +ND2 1.394000053 4.251999855 9.767000198 ASN 12 n2 N -0.560 +HD21 1.661958218 5.212530613 10.024837494 ASN 12 hn H 0.280 +HD22 0.810311615 3.691485643 10.404206276 ASN 12 hn H 0.280 +N 5.258999825 5.498000145 6.005000114 PHE 13 n N -0.500 +HN 5.665558815 5.373039246 6.943080425 PHE 13 hn H 0.280 +CA 5.928999901 6.357999802 5.054999828 PHE 13 ca C 0.120 +HA 5.242126465 7.176824093 4.840915680 PHE 13 h H 0.100 +C 6.303999901 5.578000069 3.799000025 PHE 13 c' C 0.380 +O 6.136000156 6.072000027 2.653000116 PHE 13 o' O -0.380 +CB 7.183000088 6.993999958 5.754000187 PHE 13 c2 C -0.200 +HB1 6.822110653 7.422051907 6.689217091 PHE 13 h H 0.100 +HB2 7.827757359 6.160566807 6.032885551 PHE 13 h H 0.100 +CG 7.883999825 8.005999565 4.882999897 PHE 13 cp C 0.000 +CD1 8.906000137 7.585999966 4.026999950 PHE 13 cp C -0.100 +HD1 9.200509071 6.536970615 3.996972561 PHE 13 h H 0.100 +CD2 7.532000065 9.373000145 4.982999802 PHE 13 cp C -0.100 +HD2 6.777885437 9.706417084 5.695912361 PHE 13 h H 0.100 +CE1 9.560000420 8.538999557 3.194000006 PHE 13 cp C -0.100 +HE1 10.356478691 8.246096611 2.509945869 PHE 13 h H 0.100 +CE2 8.175999641 10.281000137 4.144999981 PHE 13 cp C -0.100 +HE2 7.907211304 11.336964607 4.173122406 PHE 13 h H 0.100 +CZ 9.140999794 9.845000267 3.292000055 PHE 13 cp C -0.100 +HZ 9.614526749 10.580624580 2.641823530 PHE 13 h H 0.100 +N 6.900000095 4.389999866 3.989000082 ASN 14 n N -0.500 +HN 7.056817055 4.026083469 4.939722538 ASN 14 hn H 0.280 +CA 7.330999851 3.607000113 2.790999889 ASN 14 ca C 0.120 +HA 8.025202751 4.266238213 2.269859314 ASN 14 h H 0.100 +C 6.116000175 3.210000038 1.914999962 ASN 14 c' C 0.380 +O 6.239999771 3.144000053 0.684000015 ASN 14 o' O -0.380 +CB 8.145000458 2.404000044 3.240000010 ASN 14 c2 C -0.200 +HB1 7.607684612 1.901341796 4.044192791 ASN 14 h H 0.100 +HB2 8.238607407 1.714848042 2.400710344 ASN 14 h H 0.100 +CG 9.555000305 2.855999947 3.730000019 ASN 14 c' C 0.380 +OD1 10.012999535 3.894999981 3.322999954 ASN 14 o' O -0.380 +ND2 10.119999886 1.955999970 4.539000034 ASN 14 n2 N -0.560 +HD21 9.602790833 1.105753064 4.804471970 ASN 14 hn H 0.280 +HD22 11.072957993 2.112127066 4.897321224 ASN 14 hn H 0.280 +N 4.993000031 2.927000046 2.571000099 VAL 15 n N -0.500 +HN 4.955123901 2.932416916 3.600289106 VAL 15 hn H 0.280 +CA 3.782000065 2.598999977 1.741999984 VAL 15 ca C 0.120 +HA 4.121348858 1.813766837 1.066462040 VAL 15 h H 0.100 +C 3.296000004 3.871000051 1.003999949 VAL 15 c' C 0.380 +O 2.947000027 3.816999912 -0.188999996 VAL 15 o' O -0.380 +CB 2.697999954 1.952999949 2.608000040 VAL 15 c1 C -0.100 +HB 2.505213737 2.550559521 3.498986244 VAL 15 h H 0.100 +CG1 1.383999944 1.825999975 1.805999994 VAL 15 c3 C -0.300 +HG11 0.627347350 1.339950681 2.421900034 VAL 15 h H 0.100 +HG12 1.035640240 2.818121433 1.518877268 VAL 15 h H 0.100 +HG13 1.560454965 1.230180860 0.910475850 VAL 15 h H 0.100 +CG2 3.174000025 0.532999992 3.005000114 VAL 15 c3 C -0.300 +HG21 3.344338417 -0.058414809 2.105381727 VAL 15 h H 0.100 +HG22 4.101772785 0.605659664 3.572501659 VAL 15 h H 0.100 +HG23 2.411232710 0.051358268 3.616807222 VAL 15 h H 0.100 +N 3.321000099 4.986999989 1.720000029 CYS 16 n N -0.500 +HN 3.642014980 4.956790447 2.698231459 CYS 16 hn H 0.280 +CA 2.890000105 6.284999847 1.126000047 CYS 16 ca C 0.120 +HA 1.819724441 6.204565048 0.935894310 CYS 16 h H 0.100 +C 3.687000036 6.597000122 -0.111000001 CYS 16 c' C 0.380 +O 3.200000048 7.146999836 -1.103000045 CYS 16 o' O -0.380 +CB 3.039000034 7.368999958 2.240000010 CYS 16 c2 C -0.300 +HB1 2.427302361 7.046223164 3.082461596 CYS 16 h H 0.100 +HB2 4.076938152 7.344151497 2.571914196 CYS 16 h H 0.100 +SG 2.559000015 9.013999939 1.649000049 CYS 16 s1 S 0.100 +N 4.997000217 6.227000237 -0.100000001 ARG 17 n N -0.500 +HN 5.366806507 5.742030144 0.730028629 ARG 17 hn H 0.280 +CA 5.894999981 6.488999844 -1.213000059 ARG 17 ca C 0.120 +HA 5.606140137 7.505477905 -1.480268955 ARG 17 h H 0.100 +C 5.737999916 5.559999943 -2.408999920 ARG 17 c' C 0.380 +O 6.228000164 5.901000023 -3.506999969 ARG 17 o' O -0.380 +CB 7.369999886 6.506999969 -0.731000006 ARG 17 c2 C -0.200 +HB1 7.554117680 5.576966763 -0.193190947 ARG 17 h H 0.110 +HB2 8.006169319 6.572014809 -1.613701701 ARG 17 h H 0.110 +CG 7.717000008 7.686999798 0.206000000 ARG 17 c2 C -0.200 +HG1 6.892404079 7.845237732 0.901055515 ARG 17 h H 0.130 +HG2 8.617112160 7.442208767 0.769892812 ARG 17 h H 0.130 +CD 7.948999882 8.946999550 -0.615000010 ARG 17 c2 C -0.160 +HD1 7.120620728 9.063755989 -1.313753128 ARG 17 h H 0.130 +HD2 7.958537579 9.803778648 0.058749799 ARG 17 h H 0.130 +NE 9.211999893 8.855999947 -1.337000012 ARG 17 n N -0.560 +CZ 9.536999702 9.532999992 -2.430999994 ARG 17 cr C 0.380 +NH1 8.659000397 10.350000381 -3.032000065 ARG 17 n2 N -0.560 +HH11 7.687877178 10.401560783 -2.692646742 ARG 17 hn H 0.280 +HH12 8.956042290 10.925786018 -3.832710981 ARG 17 hn H 0.280 +NH2 10.793000221 9.491000175 -2.898999929 ARG 17 n2 N -0.560 +HH21 11.487204552 8.872345924 -2.456000090 ARG 17 hn H 0.280 +HH22 11.063426018 10.077307701 -3.701504469 ARG 17 hn H 0.280 +N 5.051000118 4.410999775 -2.203999996 LEU 18 n N -0.500 +HN 4.617259026 4.215945244 -1.290368676 LEU 18 hn H 0.280 +CA 4.933000088 3.430999994 -3.325999975 LEU 18 ca C 0.120 +HA 5.980045319 3.132587433 -3.378404140 LEU 18 h H 0.100 +C 4.396999836 4.013999939 -4.619999886 LEU 18 c' C 0.380 +O 4.987999916 3.755000114 -5.686999798 LEU 18 o' O -0.380 +CB 4.196000099 2.184000015 -2.862999916 LEU 18 c2 C -0.200 +HB1 3.339328766 2.530950308 -2.285211325 LEU 18 h H 0.100 +HB2 3.882649422 1.660040379 -3.765982628 LEU 18 h H 0.100 +CG 4.960000038 1.177999973 -1.991000056 LEU 18 c1 C -0.100 +HG 5.379372120 1.654240489 -1.104759574 LEU 18 h H 0.100 +CD1 3.907000065 0.097000003 -1.633999944 LEU 18 c3 C -0.300 +HD11 4.372385025 -0.676563323 -1.023166656 LEU 18 h H 0.100 +HD12 3.089181185 0.555318415 -1.077927470 LEU 18 h H 0.100 +HD13 3.518241882 -0.348654836 -2.549619913 LEU 18 h H 0.100 +CD2 6.129000187 0.606000006 -2.767999887 LEU 18 c3 C -0.300 +HD21 5.767732143 0.166402578 -3.697698832 LEU 18 h H 0.100 +HD22 6.839241505 1.401178122 -2.994605541 LEU 18 h H 0.100 +HD23 6.621874809 -0.161501810 -2.171245098 LEU 18 h H 0.100 +N 3.328999996 4.795000076 -4.543000221 PRO 19 n N -0.420 +CA 2.792000055 5.375999928 -5.796999931 PRO 19 ca C 0.060 +HA 2.750592709 4.562232971 -6.520994663 PRO 19 h H 0.100 +CD 2.421000004 4.940999985 -3.407999992 PRO 19 c2 C 0.060 +HD1 2.893075705 5.502179623 -2.601574659 PRO 19 h H 0.100 +HD2 2.129873276 3.967023134 -3.014662504 PRO 19 h H 0.100 +C 3.572999954 6.539999962 -6.322000027 PRO 19 c' C 0.380 +O 3.259999990 7.045000076 -7.421999931 PRO 19 o' O -0.380 +CB 1.358000040 5.765999794 -5.472000122 PRO 19 c2 C -0.200 +HB1 1.137144327 6.795158386 -5.755116940 PRO 19 h H 0.100 +HB2 0.636163235 5.061525822 -5.885241508 PRO 19 h H 0.100 +CG 1.223000050 5.693999767 -3.993000031 PRO 19 c2 C -0.200 +HG1 1.192069173 6.702612400 -3.580879211 PRO 19 h H 0.100 +HG2 0.303467065 5.167813301 -3.736705542 PRO 19 h H 0.100 +N 4.565000057 7.046999931 -5.559000015 GLY 20 n N -0.500 +HN 4.763685703 6.625352859 -4.640502453 GLY 20 hn H 0.280 +CA 5.366000175 8.190999985 -6.018000126 GLY 20 cg C 0.020 +HA1 6.411324024 7.914688587 -5.879978657 GLY 20 h H 0.100 +HA2 5.204787731 8.272821426 -7.092902660 GLY 20 h H 0.100 +C 5.006999969 9.480999947 -5.280000210 GLY 20 c' C 0.380 +O 5.534999847 10.510000229 -5.730000019 GLY 20 o' O -0.380 +N 4.181000233 9.437999725 -4.262000084 THR 21 n N -0.500 +HN 3.805485964 8.521671295 -3.978747845 THR 21 hn H 0.280 +CA 3.766999960 10.609000206 -3.513000011 THR 21 ca C 0.120 +HA 3.186850548 11.287978172 -4.137912750 THR 21 h H 0.100 +C 5.017000198 11.397000313 -3.042000055 THR 21 c' C 0.380 +O 5.947000027 10.756999969 -2.523000002 THR 21 o' O -0.380 +CB 2.992000103 10.187999725 -2.224999905 THR 21 c1 C -0.070 +HB 3.722551346 9.746408463 -1.547215223 THR 21 h H 0.100 +OG1 2.051000118 9.144000053 -2.622999907 THR 21 oh O -0.380 +HG1 1.135602355 9.567562103 -2.831667185 THR 21 ho H 0.350 +CG2 2.259999990 11.348999977 -1.550999999 THR 21 c3 C -0.300 +HG21 1.741620898 10.986124992 -0.663473487 THR 21 h H 0.100 +HG22 2.980043650 12.114913940 -1.262877345 THR 21 h H 0.100 +HG23 1.535783529 11.774766922 -2.245502472 THR 21 h H 0.100 +N 4.971000195 12.703000069 -3.176000118 PRO 22 n N -0.420 +CA 6.143000126 13.512999535 -2.696000099 PRO 22 ca C 0.060 +HA 7.038496494 13.344851494 -3.294257641 PRO 22 h H 0.100 +CD 3.963999987 13.567000389 -3.811000109 PRO 22 c2 C 0.060 +HD1 3.145355940 13.595741272 -3.091906309 PRO 22 h H 0.100 +HD2 3.722736835 13.055393219 -4.742746353 PRO 22 h H 0.100 +C 6.400000095 13.232999802 -1.225000024 PRO 22 c' C 0.380 +O 5.485000134 13.060999870 -0.381999999 PRO 22 o' O -0.380 +CB 5.703000069 14.968999863 -2.920000076 PRO 22 c2 C -0.200 +HB1 5.180837631 15.406009674 -2.068842649 PRO 22 h H 0.100 +HB2 6.486554623 15.606681824 -3.329272270 PRO 22 h H 0.100 +CG 4.676000118 14.892999649 -3.996000051 PRO 22 c2 C -0.200 +HG1 3.913127184 15.665482521 -3.899067879 PRO 22 h H 0.100 +HG2 5.117558002 14.866248131 -4.992198467 PRO 22 h H 0.100 +N 7.728000164 13.296999931 -0.921000004 GLU 23 n N -0.500 +HN 8.435604095 13.473001480 -1.648475647 GLU 23 hn H 0.280 +CA 8.114000320 13.102999687 0.500000000 GLU 23 ca C 0.120 +HA 7.816065788 12.094260216 0.785972416 GLU 23 h H 0.100 +C 7.427000046 14.072999954 1.409999967 GLU 23 c' C 0.380 +O 7.035999775 13.682000160 2.539999962 GLU 23 o' O -0.380 +CB 9.647999763 13.284999847 0.660000026 GLU 23 c2 C -0.200 +HB1 9.905550957 14.228507996 0.178793058 GLU 23 h H 0.100 +HB2 9.841214180 13.411215782 1.725287557 GLU 23 h H 0.100 +CG 10.439999580 12.093000412 0.063000001 GLU 23 c2 C -0.200 +HG1 9.979146957 11.185737610 0.453625947 GLU 23 h H 0.100 +HG2 10.252198219 12.100539207 -1.010673165 GLU 23 h H 0.100 +CD 11.940999985 12.170000076 0.391000003 GLU 23 c' C 0.380 +OE1 12.416000366 13.225000381 0.680999994 GLU 23 o' O -0.350 +OE2 12.538999557 11.069999695 0.291999996 GLU 23 oh O -0.380 +HE2 11.852339745 10.318097115 0.136945918 GLU 23 ho H 0.350 +N 7.211999893 15.333999634 0.966000021 ALA 24 n N -0.500 +HN 7.454528332 15.605654716 0.002525384 ALA 24 hn H 0.280 +CA 6.613999844 16.316999435 1.912999988 ALA 24 ca C 0.120 +HA 7.281579018 16.350204468 2.774008274 ALA 24 h H 0.100 +C 5.211999893 15.935999870 2.349999905 ALA 24 c' C 0.380 +O 4.782000065 16.166000366 3.494999886 ALA 24 o' O -0.380 +CB 6.605000019 17.694999695 1.246000051 ALA 24 c3 C -0.300 +HB1 6.237848759 18.439016342 1.952922821 ALA 24 h H 0.100 +HB2 7.617130280 17.956361771 0.937162876 ALA 24 h H 0.100 +HB3 5.953601360 17.672107697 0.372354269 ALA 24 h H 0.100 +N 4.445000172 15.317999840 1.404999971 ILE 25 n N -0.500 +HN 4.817237854 15.149471283 0.459517360 ILE 25 hn H 0.280 +CA 3.073999882 14.894000053 1.756000042 ILE 25 ca C 0.120 +HA 2.651019573 15.738821983 2.299565554 ILE 25 h H 0.100 +C 3.085000038 13.642999649 2.644999981 ILE 25 c' C 0.380 +O 2.315000057 13.522999763 3.578000069 ILE 25 o' O -0.380 +CB 2.203999996 14.637000084 0.462000012 ILE 25 c1 C -0.100 +HB 2.766484499 14.064008713 -0.275151134 ILE 25 h H 0.100 +CG1 1.815000057 16.048000336 -0.128999993 ILE 25 c2 C -0.200 +HG11 2.730222702 16.635150909 -0.204643890 ILE 25 h H 0.100 +HG12 1.443681121 15.888158798 -1.141261339 ILE 25 h H 0.100 +CG2 0.902999997 13.864000320 0.810999990 ILE 25 c3 C -0.300 +HG21 0.304098606 13.734000206 -0.090398379 ILE 25 h H 0.100 +HG22 1.159095764 12.886850357 1.220502138 ILE 25 h H 0.100 +HG23 0.331401974 14.427850723 1.548189402 ILE 25 h H 0.100 +CD1 0.755999982 16.760999680 0.757000029 ILE 25 c3 C -0.300 +HD11 1.158126354 16.905153275 1.759802103 ILE 25 h H 0.100 +HD12 0.510290921 17.729721069 0.321907312 ILE 25 h H 0.100 +HD13 -0.144283146 16.148948669 0.811632454 ILE 25 h H 0.100 +N 4.032000065 12.763999939 2.312999964 CYS 26 n N -0.500 +HN 4.636651039 12.911288261 1.492266655 CYS 26 hn H 0.280 +CA 4.179999828 11.548999786 3.187000036 CYS 26 ca C 0.120 +HA 3.168948889 11.146821976 3.251257181 CYS 26 h H 0.100 +C 4.631999969 11.944000244 4.596000195 CYS 26 c' C 0.380 +O 4.227000237 11.251999855 5.546999931 CYS 26 o' O -0.380 +CB 5.038000107 10.517999649 2.539000034 CYS 26 c2 C -0.300 +HB1 5.986673355 10.992624283 2.288298368 CYS 26 h H 0.100 +HB2 5.186637402 9.715300560 3.261275530 CYS 26 h H 0.100 +SG 4.348999977 9.793999672 1.021999955 CYS 26 s1 S 0.100 +N 5.407999992 13.012000084 4.693999767 ALA 27 n N -0.500 +HN 5.691634178 13.513016701 3.839930773 ALA 27 hn H 0.280 +CA 5.879000187 13.501999855 6.026000023 ALA 27 ca C 0.120 +HA 6.445541859 12.670074463 6.444367886 ALA 27 h H 0.100 +C 4.696000099 13.907999992 6.881999969 ALA 27 c' C 0.380 +O 4.527999878 13.421999931 8.024999619 ALA 27 o' O -0.380 +CB 6.880000114 14.614999771 5.829999924 ALA 27 c3 C -0.300 +HB1 7.267490864 14.930619240 6.798676968 ALA 27 h H 0.100 +HB2 7.702079296 14.259757042 5.208639622 ALA 27 h H 0.100 +HB3 6.394177914 15.459349632 5.340969563 ALA 27 h H 0.100 +N 3.826999903 14.802000046 6.357999802 THR 28 n N -0.500 +HN 3.955853701 15.176399231 5.407146454 THR 28 hn H 0.280 +CA 2.690999985 15.220999718 7.193999767 THR 28 ca C 0.120 +HA 3.191283464 15.484881401 8.125762939 THR 28 h H 0.100 +C 1.672000051 14.131999969 7.434000015 THR 28 c' C 0.380 +O 0.947000027 14.112000465 8.468000412 THR 28 o' O -0.380 +CB 1.985999942 16.520000458 6.613999844 THR 28 c1 C -0.070 +HB 1.055821180 16.708566666 7.150013447 THR 28 h H 0.100 +OG1 1.664000034 16.221000671 5.230000019 THR 28 oh O -0.380 +HG1 1.387834191 17.087430954 4.746335030 THR 28 ho H 0.350 +CG2 2.914000034 17.739000320 6.699999809 THR 28 c3 C -0.300 +HG21 2.420290470 18.604087830 6.257310867 THR 28 h H 0.100 +HG22 3.144372940 17.947925568 7.744690895 THR 28 h H 0.100 +HG23 3.837480545 17.532133102 6.159175873 THR 28 h H 0.100 +N 1.621000051 13.189999580 6.511000156 TYR 29 n N -0.500 +HN 2.223951578 13.259345055 5.678810120 TYR 29 hn H 0.280 +CA 0.714999974 12.045000076 6.657000065 TYR 29 ca C 0.120 +HA -0.294524491 12.413607597 6.838903904 TYR 29 h H 0.100 +C 1.125000000 11.125000000 7.815000057 TYR 29 c' C 0.380 +O 0.286000013 10.631999969 8.545000076 TYR 29 o' O -0.380 +CB 0.754999995 11.229000092 5.322000027 TYR 29 c2 C -0.200 +HB1 0.514248192 11.922528267 4.516296864 TYR 29 h H 0.100 +HB2 1.786919236 10.911371231 5.172484398 TYR 29 h H 0.100 +CG -0.202999994 10.043999672 5.354000092 TYR 29 cp C 0.000 +CD1 -1.547000051 10.336999893 5.644999981 TYR 29 cp C -0.100 +HD1 -1.844175816 11.365451813 5.850120068 TYR 29 h H 0.100 +CD2 0.193000004 8.750000000 5.099999905 TYR 29 cp C -0.100 +HD2 1.231727839 8.520407677 4.862445831 TYR 29 h H 0.100 +CE1 -2.496000051 9.329000473 5.672999859 TYR 29 cp C -0.100 +HE1 -3.542724609 9.551148415 5.880649567 TYR 29 h H 0.100 +CE2 -0.800999999 7.704999924 5.156000137 TYR 29 cp C -0.100 +HE2 -0.521442473 6.666428089 4.979036331 TYR 29 h H 0.100 +CZ -2.078999996 8.031000137 5.429999828 TYR 29 cp C 0.030 +OH -3.096999884 7.057000160 5.458000183 TYR 29 oh O -0.380 +HH -4.016462326 7.520978928 5.472573757 TYR 29 ho H 0.350 +N 2.470000029 10.984000206 7.994999886 THR 30 n N -0.500 +HN 3.124760151 11.572608948 7.460463524 THR 30 hn H 0.280 +CA 2.986000061 9.994000435 8.949999809 THR 30 ca C 0.120 +HA 2.109365702 9.410336494 9.230978012 THR 30 h H 0.100 +C 3.608999968 10.505000114 10.229999542 THR 30 c' C 0.380 +O 3.766000032 9.715000153 11.185999870 THR 30 o' O -0.380 +CB 4.076000214 9.102999687 8.225000381 THR 30 c1 C -0.070 +HB 4.516047001 8.447491646 8.976511002 THR 30 h H 0.100 +OG1 5.125000000 10.027000427 7.823999882 THR 30 oh O -0.380 +HG1 5.989885330 9.809993744 8.339540482 THR 30 ho H 0.350 +CG2 3.493000031 8.324000359 7.034999847 THR 30 c3 C -0.300 +HG21 4.283595562 7.746788025 6.555538177 THR 30 h H 0.100 +HG22 2.714145184 7.648486614 7.388787270 THR 30 h H 0.100 +HG23 3.067262888 9.023551941 6.315641403 THR 30 h H 0.100 +N 3.983999968 11.763999939 10.241000175 GLY 31 n N -0.500 +HN 3.725119591 12.370410919 9.449706078 GLY 31 hn H 0.280 +CA 4.769000053 12.336000443 11.359999657 GLY 31 cg C 0.020 +HA1 4.444449425 13.369131088 11.484130859 GLY 31 h H 0.100 +HA2 4.479221344 11.798232079 12.262736320 GLY 31 h H 0.100 +C 6.255000114 12.243000031 11.105999947 GLY 31 c' C 0.380 +O 7.037000179 12.750000000 11.954000473 GLY 31 o' O -0.380 +N 6.710000038 11.630999565 9.991999626 CYS 32 n N -0.500 +HN 6.054100990 11.116460800 9.387064934 CYS 32 hn H 0.280 +CA 8.140000343 11.694000244 9.635000229 CYS 32 ca C 0.120 +HA 8.678412437 11.410507202 10.539347649 CYS 32 h H 0.100 +C 8.500000000 13.140999794 9.206000328 CYS 32 c' C 0.380 +O 7.580999851 13.949000359 8.944000244 CYS 32 o' O -0.380 +CB 8.503999710 10.685999870 8.529999733 CYS 32 c2 C -0.300 +HB1 7.987734795 10.995699883 7.621343136 CYS 32 h H 0.100 +HB2 9.584586143 10.726516724 8.392916679 CYS 32 h H 0.100 +SG 8.048000336 8.987000465 8.880999565 CYS 32 s1 S 0.100 +N 9.793000221 13.409999847 9.173000336 ILE 33 n N -0.500 +HN 10.471553802 12.667460442 9.394585609 ILE 33 hn H 0.280 +CA 10.279999733 14.760000229 8.822999954 ILE 33 ca C 0.120 +HA 9.389740944 15.283022881 8.473735809 ILE 33 h H 0.100 +C 11.345999718 14.657999992 7.743000031 ILE 33 c' C 0.380 +O 11.970999718 13.583000183 7.552000046 ILE 33 o' O -0.380 +CB 10.789999962 15.534999847 10.085000038 ILE 33 c1 C -0.100 +HB 11.123229027 16.501873016 9.707884789 ILE 33 h H 0.100 +CG1 12.059000015 14.803000450 10.670999527 ILE 33 c2 C -0.200 +HG11 11.743847847 13.842393875 11.078448296 ILE 33 h H 0.100 +HG12 12.756343842 14.617484093 9.854057312 ILE 33 h H 0.100 +CG2 9.684000015 15.685999870 11.137999535 ILE 33 c3 C -0.300 +HG21 10.058896065 16.270494461 11.978191376 ILE 33 h H 0.100 +HG22 8.827452660 16.194667816 10.695638657 ILE 33 h H 0.100 +HG23 9.378940582 14.700247765 11.489184380 ILE 33 h H 0.100 +CD1 12.732999802 15.675999641 11.781000137 ILE 33 c3 C -0.300 +HD11 12.021772385 15.850844383 12.588270187 ILE 33 h H 0.100 +HD12 13.606328964 15.155009270 12.173381805 ILE 33 h H 0.100 +HD13 13.041068077 16.631135941 11.355658531 ILE 33 h H 0.100 +N 11.489999771 15.772999763 7.038000107 ILE 34 n N -0.500 +HN 10.853153229 16.566915512 7.196191311 ILE 34 hn H 0.280 +CA 12.552000046 15.876999855 6.035999775 ILE 34 ca C 0.120 +HA 13.043725967 14.912866592 5.906565666 ILE 34 h H 0.100 +C 13.590000153 16.916999817 6.559999943 ILE 34 c' C 0.380 +O 13.168000221 18.006000519 6.945000172 ILE 34 o' O -0.380 +CB 11.987000465 16.360000610 4.681000233 ILE 34 c1 C -0.100 +HB 11.502662659 17.321004868 4.854168892 ILE 34 h H 0.100 +CG1 10.913999557 15.338000298 4.163000107 ILE 34 c2 C -0.200 +HG11 11.380437851 14.426782608 3.788544178 ILE 34 h H 0.100 +HG12 10.170696259 15.118617058 4.929467201 ILE 34 h H 0.100 +CG2 13.130999565 16.517000198 3.628999949 ILE 34 c3 C -0.300 +HG21 12.714348793 16.881505966 2.690041304 ILE 34 h H 0.100 +HG22 13.869889259 17.228136063 3.998366594 ILE 34 h H 0.100 +HG23 13.608166695 15.551076889 3.463472128 ILE 34 h H 0.100 +CD1 10.151000023 16.024000168 2.937999964 ILE 34 c3 C -0.300 +HD11 10.865941048 16.258329391 2.149300337 ILE 34 h H 0.100 +HD12 9.395269394 15.340338707 2.551244020 ILE 34 h H 0.100 +HD13 9.670580864 16.941936493 3.276658058 ILE 34 h H 0.100 +N 14.855999947 16.493000031 6.535999775 ILE 35 n N -0.500 +HN 15.087069511 15.531770706 6.246958256 ILE 35 hn H 0.280 +CA 15.930000305 17.454000473 6.940999985 ILE 35 ca C 0.120 +HA 15.448633194 18.412040710 7.137327194 ILE 35 h H 0.100 +C 16.913000107 17.549999237 5.818999767 ILE 35 c' C 0.380 +O 17.097000122 16.659999847 4.969999790 ILE 35 o' O -0.380 +CB 16.621999741 16.995000839 8.284999847 ILE 35 c1 C -0.100 +HB 17.372821808 17.751832962 8.512095451 ILE 35 h H 0.100 +CG1 17.360000610 15.651000023 8.067000389 ILE 35 c2 C -0.200 +HG11 16.597890854 14.882443428 7.938127518 ILE 35 h H 0.100 +HG12 17.962522507 15.757192612 7.164896488 ILE 35 h H 0.100 +CG2 15.592000008 16.974000931 9.434000015 ILE 35 c3 C -0.300 +HG21 16.095645905 16.731447220 10.369737625 ILE 35 h H 0.100 +HG22 15.121275902 17.953468323 9.518616676 ILE 35 h H 0.100 +HG23 14.830537796 16.222230911 9.226348877 ILE 35 h H 0.100 +CD1 18.298000336 15.206000328 9.218999863 ILE 35 c3 C -0.300 +HD11 17.719526291 15.091951370 10.135765076 ILE 35 h H 0.100 +HD12 18.762899399 14.254055977 8.962544441 ILE 35 h H 0.100 +HD13 19.071800232 15.958778381 9.369535446 ILE 35 h H 0.100 +N 17.663999557 18.669000626 5.806000233 PRO 36 n N -0.420 +CA 18.635000229 18.861000061 4.737999916 PRO 36 ca C 0.060 +HA 18.191711426 18.625682831 3.770414352 PRO 36 h H 0.100 +CD 17.371000290 19.899999619 6.596000195 PRO 36 c2 C 0.060 +HD1 17.637220383 19.770334244 7.645006180 PRO 36 h H 0.100 +HD2 16.312007904 20.154773712 6.554459572 PRO 36 h H 0.100 +C 19.924999237 18.041999817 4.948999882 PRO 36 c' C 0.380 +O 20.593000412 17.742000580 3.944999933 PRO 36 o' O -0.380 +CB 18.944999695 20.364000320 4.782999992 PRO 36 c2 C -0.200 +HB1 20.011636734 20.533958435 4.929625034 PRO 36 h H 0.100 +HB2 18.596609116 20.857370377 3.875635624 PRO 36 h H 0.100 +CG 18.238000870 20.937000275 5.907999992 PRO 36 c2 C -0.200 +HG1 18.980670929 21.346309662 6.592840672 PRO 36 h H 0.100 +HG2 17.637973785 21.766929626 5.534794807 PRO 36 h H 0.100 +N 20.172000885 17.729999542 6.217000008 GLY 37 n N -0.500 +HN 19.520402908 17.994186401 6.969678879 GLY 37 hn H 0.280 +CA 21.451999664 16.968999863 6.513000011 GLY 37 cg C 0.020 +HA1 22.220170975 17.196077347 5.773777485 GLY 37 h H 0.100 +HA2 21.806970596 17.180898666 7.521560192 GLY 37 h H 0.100 +C 21.142999649 15.477999687 6.427000046 GLY 37 c' C 0.380 +O 20.138000488 15.022999763 5.877999783 GLY 37 o' O -0.380 +N 22.055000305 14.701000214 7.032000065 ALA 38 n N -0.500 +HN 22.826601028 15.162067413 7.534940720 ALA 38 hn H 0.280 +CA 22.018999100 13.241999626 7.019999981 ALA 38 ca C 0.120 +HA 21.118928909 12.994981766 6.457010269 ALA 38 h H 0.100 +C 21.944000244 12.628000259 8.395999908 ALA 38 c' C 0.380 +O 21.868999481 11.387000084 8.435000420 ALA 38 o' O -0.380 +CB 23.246000290 12.696999550 6.275000095 ALA 38 c3 C -0.300 +HB1 23.164216995 11.613998413 6.182674408 ALA 38 h H 0.100 +HB2 23.296331406 13.143034935 5.281710148 ALA 38 h H 0.100 +HB3 24.149721146 12.946521759 6.830985546 ALA 38 h H 0.100 +N 21.893999100 13.435000420 9.435999870 THR 39 n N -0.500 +HN 21.824220657 14.451409340 9.284524918 THR 39 hn H 0.280 +CA 21.936000824 12.911000252 10.809000015 THR 39 ca C 0.120 +HA 22.114582062 11.836632729 10.764920235 THR 39 h H 0.100 +C 20.614999771 13.190999985 11.520999908 THR 39 c' C 0.380 +O 20.357000351 14.317000389 11.947999954 THR 39 o' O -0.380 +CB 23.131000519 13.600999832 11.593000412 THR 39 c1 C -0.070 +HB 22.981323242 14.676721573 11.685302734 THR 39 h H 0.100 +OG1 24.284000397 13.401000023 10.708999634 THR 39 oh O -0.380 +HG1 24.421899796 14.240586281 10.128500938 THR 39 ho H 0.350 +CG2 23.340000153 12.935000420 12.961999893 THR 39 c3 C -0.300 +HG21 24.219049454 13.362584114 13.444229126 THR 39 h H 0.100 +HG22 22.463815689 13.106077194 13.587406158 THR 39 h H 0.100 +HG23 23.485591888 11.863260269 12.826802254 THR 39 h H 0.100 +N 19.826999664 12.109999657 11.642000198 CYS 40 n N -0.500 +HN 20.122940063 11.185415268 11.297814369 CYS 40 hn H 0.280 +CA 18.503999710 12.312000275 12.298000336 CYS 40 ca C 0.120 +HA 18.057098389 13.220839500 11.895023346 CYS 40 h H 0.100 +C 18.684000015 12.451000214 13.784000397 CYS 40 c' C 0.380 +O 19.533000946 11.718000412 14.362000465 CYS 40 o' O -0.380 +CB 17.582000732 11.116999626 11.996000290 CYS 40 c2 C -0.300 +HB1 18.086227417 10.251184464 12.425209045 CYS 40 h H 0.100 +HB2 16.700305939 11.271791458 12.617895126 CYS 40 h H 0.100 +SG 17.198999405 10.928999901 10.237000465 CYS 40 s1 S 0.100 +N 17.879999161 13.265999794 14.425999641 PRO 41 n N -0.420 +CA 17.923999786 13.420999527 15.876999855 PRO 41 ca C 0.060 +HA 18.941534042 13.662834167 16.183986664 PRO 41 h H 0.100 +CD 16.858999252 14.149999619 13.779000282 PRO 41 c2 C 0.060 +HD1 16.215919495 13.587250710 13.102345467 PRO 41 h H 0.100 +HD2 17.329374313 14.943244934 13.197958946 PRO 41 h H 0.100 +C 17.392000198 12.206000328 16.593999863 PRO 41 c' C 0.380 +O 16.652000427 11.368000031 16.033000946 PRO 41 o' O -0.380 +CB 17.076000214 14.657999992 16.145000458 PRO 41 c2 C -0.200 +HB1 16.444255829 14.584781647 17.030233383 PRO 41 h H 0.100 +HB2 17.617696762 15.599854469 16.057970047 PRO 41 h H 0.100 +CG 16.097999573 14.689000130 14.996999741 PRO 41 c2 C -0.200 +HG1 15.253420830 14.016077042 15.145191193 PRO 41 h H 0.100 +HG2 15.789084435 15.700772285 14.734343529 PRO 41 h H 0.100 +N 17.728000641 12.123999596 17.884000778 GLY 42 n N -0.500 +HN 18.268247604 12.885299683 18.319267273 GLY 42 hn H 0.280 +CA 17.333999634 10.956000328 18.690999985 GLY 42 cg C 0.020 +HA1 17.766984940 10.084270477 18.200376511 GLY 42 h H 0.100 +HA2 17.761390686 11.109748840 19.681858063 GLY 42 h H 0.100 +C 15.875000000 10.687999725 18.871000290 GLY 42 c' C 0.380 +O 15.434000015 9.550000191 19.166000366 GLY 42 o' O -0.380 +N 15.036000252 11.746999741 18.715000153 ASP 43 n N -0.500 +HN 15.424054146 12.679033279 18.510971069 ASP 43 hn H 0.280 +CA 13.564000130 11.572999954 18.836000443 ASP 43 ca C 0.120 +HA 13.474464417 10.696401596 19.477605820 ASP 43 h H 0.100 +C 12.935999870 11.227000237 17.469999313 ASP 43 c' C 0.380 +O 11.720000267 11.039999962 17.427999496 ASP 43 o' O -0.380 +CB 12.932999611 12.737000465 19.579999924 ASP 43 c2 C -0.200 +HB1 11.860553741 12.547567368 19.625556946 ASP 43 h H 0.100 +HB2 13.367670059 12.754883766 20.579420090 ASP 43 h H 0.100 +CG 13.140000343 14.093999863 18.958000183 ASP 43 c' C 0.380 +OD1 14.109000206 14.303000450 18.211999893 ASP 43 o' O -0.350 +OD2 12.267000198 14.963000298 19.264999390 ASP 43 oh O -0.380 +HD2 12.695192337 15.899699211 19.252908707 ASP 43 ho H 0.350 +N 13.725000381 11.173999786 16.424999237 TYR 44 n N -0.500 +HN 14.713005066 11.441411018 16.540052414 TYR 44 hn H 0.280 +CA 13.256999969 10.744999886 15.081000328 TYR 44 ca C 0.120 +HA 12.264418602 10.301728249 15.160951614 TYR 44 h H 0.100 +C 14.274999619 9.687000275 14.612000465 TYR 44 c' C 0.380 +O 14.930000305 9.862000465 13.567999840 TYR 44 o' O -0.380 +CB 13.199999809 11.913999557 14.071000099 TYR 44 c2 C -0.200 +HB1 14.121270180 12.493051529 14.134719849 TYR 44 h H 0.100 +HB2 13.091276169 11.516075134 13.062071800 TYR 44 h H 0.100 +CG 12.000000000 12.819000244 14.399000168 TYR 44 cp C 0.000 +CD1 12.119000435 13.852999687 15.331999779 TYR 44 cp C -0.100 +HD1 13.067806244 14.011770248 15.844503403 TYR 44 h H 0.100 +CD2 10.774999619 12.616999626 13.762000084 TYR 44 cp C -0.100 +HD2 10.673528671 11.813380241 13.032616615 TYR 44 h H 0.100 +CE1 11.045000076 14.675000191 15.609999657 TYR 44 cp C -0.100 +HE1 11.163392067 15.500525475 16.311847687 TYR 44 h H 0.100 +CE2 9.675999641 13.432999611 14.048000336 TYR 44 cp C -0.100 +HE2 8.726944923 13.273748398 13.536108017 TYR 44 h H 0.100 +CZ 9.802000046 14.456000328 14.996000290 TYR 44 cp C 0.030 +OH 8.739999771 15.265000343 15.269000053 TYR 44 oh O -0.380 +HH 9.048466682 16.247716904 15.272980690 TYR 44 ho H 0.350 +N 14.342000008 8.640000343 15.421999931 ALA 45 n N -0.500 +HN 13.638368607 8.505084991 16.162000656 ALA 45 hn H 0.280 +CA 15.444999695 7.666999817 15.246000290 ALA 45 ca C 0.120 +HA 16.332574844 8.216528893 14.932426453 ALA 45 h H 0.100 +C 15.170999527 6.532999992 14.279999733 ALA 45 c' C 0.380 +O 16.093000412 5.704999924 14.038999557 ALA 45 o' O -0.380 +CB 15.680000305 7.098999977 16.681999207 ALA 45 c3 C -0.300 +HB1 16.535034180 6.423069000 16.670495987 ALA 45 h H 0.100 +HB2 15.876356125 7.920741558 17.370683670 ALA 45 h H 0.100 +HB3 14.792826653 6.556271553 17.008296967 ALA 45 h H 0.100 +N 13.965999603 6.501999855 13.739000320 ASNC 46 n N -0.500 +HN 13.318986893 7.281283855 13.926057816 ASNC 46 hn H 0.280 +CA 13.512000084 5.394999981 12.878000259 ASNC 46 ca C 0.120 +HA 14.292015076 4.641647816 12.988171577 ASNC 46 h H 0.100 +C 13.310999870 5.853000164 11.454999924 ASNC 46 c- C 0.140 +O 13.732999802 6.928999901 11.026000023 ASNC 46 o- O -0.570 +OXT 12.703000069 4.973000050 10.746000290 ASNC 46 o- O -0.570 +CB 12.265999794 4.769000053 13.501000404 ASNC 46 c2 C -0.200 +HB1 11.471806526 5.515164375 13.476576805 ASNC 46 h H 0.100 +HB2 11.959742546 3.937092304 12.866779327 ASNC 46 h H 0.100 +CG 12.538000107 4.303999901 14.921999931 ASNC 46 c' C 0.380 +OD1 11.982000351 4.848999977 15.885999680 ASNC 46 o' O -0.380 +ND2 13.406999588 3.298000097 15.015000343 ASNC 46 n2 N -0.560 +HD21 13.826193810 2.899175167 14.162875175 ASNC 46 hn H 0.280 +HD22 13.659525871 2.919377804 15.938999176 ASNC 46 hn H 0.280 +end +end + diff --git a/tools/msi2lmp/test/crambin-class1.mdf b/tools/msi2lmp/test/crambin-class1.mdf new file mode 100644 index 0000000000..9539629ee2 --- /dev/null +++ b/tools/msi2lmp/test/crambin-class1.mdf @@ -0,0 +1,840 @@ +!BIOSYM molecular_data 4 + +!DATE: Mon Jul 14 13:41:24 1997 INSIGHT generated molecular data file + +#topology + +@column 1 element +@column 2 atom_type cvff +@column 3 charge_group cvff +@column 4 isotope +@column 5 formal_charge +@column 6 charge cvff +@column 7 switching_atom cvff +@column 8 oop_flag cvff +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule CRAMBIN + +THRN_1:N N n4 pep+ 0 0 -0.5000 1 0 8 1.0000 13.7900 CA HN1 HN2 HN3 +THRN_1:HN3 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N +THRN_1:HN1 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N +THRN_1:HN2 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N +THRN_1:CA C ca pep+ 0 0 0.3200 0 0 8 1.0000 10.8000 C CB N HA +THRN_1:HA H h pep+ 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THRN_1:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.1900 O/2.0 CA THR_2:N/1.5 +THRN_1:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8500 C/2.0 +THRN_1:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 13.0200 CG2 OG1 CA HB +THRN_1:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THRN_1:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 15.0600 CB HG1 +THRN_1:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THRN_1:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 14.2300 CB HG21 HG22 HG23 +THRN_1:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THRN_1:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THRN_1:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_2:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.8100 CA THRN_1:C/1.5 HN +THR_2:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_2:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.3100 C CB N HA +THR_2:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_2:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8000 O/2.0 CA CYS_3:N/1.5 +THR_2:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.9400 C/2.0 +THR_2:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.3200 CG2 OG1 CA HB +THR_2:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_2:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 12.8100 CB HG1 +THR_2:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_2:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.9000 CB HG21 HG22 HG23 +THR_2:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_2:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_2:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +CYS_3:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2400 CA THR_2:C/1.5 HN +CYS_3:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_3:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3900 C CB N HA +CYS_3:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_3:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.4500 O/2.0 CA CYS_4:N/1.5 +CYS_3:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.5400 C/2.0 +CYS_3:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 5.9900 SG CA HB1 HB2 +CYS_3:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_3:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_3:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.0100 CB CYS_40:SG +CYS_4:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9000 CA CYS_3:C/1.5 HN +CYS_4:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_4:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.2400 C CB N HA +CYS_4:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_4:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7200 O/2.0 CA PRO_5:N/1.5 +CYS_4:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3000 C/2.0 +CYS_4:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.4100 SG CA HB1 HB2 +CYS_4:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_4:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_4:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 4.7200 CB CYS_32:SG +PRO_5:N N n pepN 0 0 -0.4200 1 1 8 1.0000 3.9600 CA CD CYS_4:C/1.5 +PRO_5:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.2500 C CB N HA +PRO_5:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_5:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 5.2000 N CG HD1 HD2 +PRO_5:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_5:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_5:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9600 O/2.0 CA SER_6:N/1.5 +PRO_5:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.4400 C/2.0 +PRO_5:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.1100 CG CA HB1 HB2 +PRO_5:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_5:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_5:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 5.2400 CD CB HG1 HG2 +PRO_5:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_5:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +SER_6:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.8300 CA PRO_5:C/1.5 HN +SER_6:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +SER_6:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4500 C CB N HA +SER_6:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +SER_6:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9900 O/2.0 CA ILE_7:N/1.5 +SER_6:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6100 C/2.0 +SER_6:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.0500 OG CA HB1 HB2 +SER_6:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_6:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_6:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 6.3900 CB HG +SER_6:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG +ILE_7:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA SER_6:C/1.5 HN +ILE_7:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_7:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.3300 C CB N HA +ILE_7:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_7:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3200 O/2.0 CA VAL_8:N/1.5 +ILE_7:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.8500 C/2.0 +ILE_7:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.4300 CG2 CG1 CA HB +ILE_7:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_7:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.7800 CD1 CB HG11 HG12 +ILE_7:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_7:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_7:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.7000 CB HG21 HG22 HG23 +ILE_7:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_7:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_7:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_7:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.9200 CG1 HD11 HD12 HD13 +ILE_7:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_7:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_7:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +VAL_8:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0200 CA ILE_7:C/1.5 HN +VAL_8:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +VAL_8:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.9300 C CB N HA +VAL_8:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +VAL_8:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3900 O/2.0 CA ALA_9:N/1.5 +VAL_8:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.3000 C/2.0 +VAL_8:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 9.6400 CG1 CG2 CA HB +VAL_8:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +VAL_8:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 13.8500 CB HG11 HG12 HG13 +VAL_8:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_8:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_8:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_8:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.9700 CB HG21 HG22 HG23 +VAL_8:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_8:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_8:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ALA_9:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA VAL_8:C/1.5 HN +ALA_9:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_9:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5600 C CB N HA +ALA_9:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_9:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1300 O/2.0 CA ARG_10:N/1.5 +ALA_9:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.3600 C/2.0 +ALA_9:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 4.8000 CA HB1 HB2 HB3 +ALA_9:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_9:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_9:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ARG_10:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA ALA_9:C/1.5 HN +ARG_10:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ARG_10:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.3800 C CB N HA +ARG_10:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ARG_10:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4700 O/2.0 CA SER_11:N/1.5 +ARG_10:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6700 C/2.0 +ARG_10:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 3.9500 CG CA HB1 HB2 +ARG_10:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_10:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_10:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.5500 CD CB HG1 HG2 +ARG_10:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_10:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_10:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.8900 NE CG HD1 HD2 +ARG_10:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_10:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_10:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 6.2000 CZ/2.0 CD +ARG_10:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 7.5200 NH1 NH2 NE/2.0 +ARG_10:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 10.6800 CZ HH11 HH12 +ARG_10:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_10:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_10:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 9.4800 CZ HH21 HH22 +ARG_10:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +ARG_10:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +SER_11:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1900 CA ARG_10:C/1.5 HN +SER_11:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +SER_11:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.6000 C CB N HA +SER_11:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +SER_11:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.8400 O/2.0 CA ASN_12:N/1.5 +SER_11:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8400 C/2.0 +SER_11:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.9100 OG CA HB1 HB2 +SER_11:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_11:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_11:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 8.3800 CB HG +SER_11:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG +ASN_12:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.5400 CA SER_11:C/1.5 HN +ASN_12:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASN_12:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.5700 C CB N HA +ASN_12:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASN_12:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1400 O/2.0 CA PHE_13:N/1.5 +ASN_12:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5200 C/2.0 +ASN_12:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4200 CG CA HB1 HB2 +ASN_12:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_12:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_12:CG C c' coG 0 0 0.3800 1 1 8 1.0000 8.2500 OD1/2.0 ND2/1.5 CB +ASN_12:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 12.7200 CG/2.0 +ASN_12:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 9.9200 CG/1.5 HD21 HD22 +ASN_12:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +ASN_12:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +PHE_13:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.4300 CA ASN_12:C/1.5 HN +PHE_13:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +PHE_13:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.4900 C CB N HA +PHE_13:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PHE_13:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4000 O/2.0 CA ASN_14:N/1.5 +PHE_13:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.0700 C/2.0 +PHE_13:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4800 CG CA HB1 HB2 +PHE_13:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PHE_13:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PHE_13:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.5700 CD1/1.5 CD2/1.5 CB +PHE_13:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.9900 CE1/1.5 CG/1.5 HD1 +PHE_13:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +PHE_13:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 6.5200 CG/1.5 CE2/1.5 HD2 +PHE_13:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +PHE_13:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 8.2000 CZ/1.5 CD1/1.5 HE1 +PHE_13:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 +PHE_13:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 6.3400 CD2/1.5 CZ/1.5 HE2 +PHE_13:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 +PHE_13:CZ C cp arZ 0 0 -0.1000 1 1 8 1.0000 6.8400 CE2/1.5 CE1/1.5 HZ +PHE_13:HZ H h arZ 0 0 0.1000 0 0 8 1.0000 0.0000 CZ +ASN_14:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.6400 CA PHE_13:C/1.5 HN +ASN_14:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASN_14:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3100 C CB N HA +ASN_14:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASN_14:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9800 O/2.0 CA VAL_15:N/1.5 +ASN_14:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.2200 C/2.0 +ASN_14:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8100 CG CA HB1 HB2 +ASN_14:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_14:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_14:CG C c' coG 0 0 0.3800 1 1 8 1.0000 6.8200 OD1/2.0 ND2/1.5 CB +ASN_14:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 9.4300 CG/2.0 +ASN_14:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 8.2100 CG/1.5 HD21 HD22 +ASN_14:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +ASN_14:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +VAL_15:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7600 CA ASN_14:C/1.5 HN +VAL_15:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +VAL_15:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9800 C CB N HA +VAL_15:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +VAL_15:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.8000 O/2.0 CA CYS_16:N/1.5 +VAL_15:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.8500 C/2.0 +VAL_15:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 4.7100 CG1 CG2 CA HB +VAL_15:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +VAL_15:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 6.6700 CB HG11 HG12 HG13 +VAL_15:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_15:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_15:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_15:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.2600 CB HG21 HG22 HG23 +VAL_15:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_15:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_15:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +CYS_16:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7900 CA VAL_15:C/1.5 HN +CYS_16:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_16:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5400 C CB N HA +CYS_16:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_16:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4800 O/2.0 CA ARG_17:N/1.5 +CYS_16:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6300 C/2.0 +CYS_16:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.5800 SG CA HB1 HB2 +CYS_16:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_16:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_16:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6600 CB CYS_26:SG +ARG_17:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9900 CA CYS_16:C/1.5 HN +ARG_17:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ARG_17:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.8300 C CB N HA +ARG_17:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ARG_17:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7900 O/2.0 CA LEU_18:N/1.5 +ARG_17:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3900 C/2.0 +ARG_17:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.1100 CG CA HB1 HB2 +ARG_17:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_17:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_17:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.6900 CD CB HG1 HG2 +ARG_17:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_17:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_17:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.1000 NE CG HD1 HD2 +ARG_17:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_17:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_17:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 4.7100 CZ/2.0 CD +ARG_17:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 5.2800 NH1 NH2 NE/2.0 +ARG_17:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 6.6700 CZ HH11 HH12 +ARG_17:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_17:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_17:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 6.4100 CZ HH21 HH22 +ARG_17:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +ARG_17:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +LEU_18:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7000 CA ARG_17:C/1.5 HN +LEU_18:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +LEU_18:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4600 C CB N HA +LEU_18:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +LEU_18:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1300 O/2.0 CA PRO_19:N/1.5 +LEU_18:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5500 C/2.0 +LEU_18:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4700 CG CA HB1 HB2 +LEU_18:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +LEU_18:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +LEU_18:CG C c1 meG 0 0 -0.1000 1 0 8 1.0000 7.4300 CD1 CD2 CB HG +LEU_18:HG H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +LEU_18:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.7000 CG HD11 HD12 HD13 +LEU_18:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +LEU_18:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +LEU_18:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +LEU_18:CD2 C c3 meD2 0 0 -0.3000 1 0 8 1.0000 9.3900 CG HD21 HD22 HD23 +LEU_18:HD21 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +LEU_18:HD22 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +LEU_18:HD23 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +PRO_19:N N n pepN 0 0 -0.4200 1 1 8 1.0000 4.2800 CA CD LEU_18:C/1.5 +PRO_19:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 5.3800 C CB N HA +PRO_19:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_19:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 6.4500 N CG HD1 HD2 +PRO_19:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_19:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_19:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.3000 O/2.0 CA GLY_20:N/1.5 +PRO_19:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6200 C/2.0 +PRO_19:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8700 CG CA HB1 HB2 +PRO_19:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_19:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_19:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 6.4700 CD CB HG1 HG2 +PRO_19:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_19:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLY_20:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA PRO_19:C/1.5 HN +GLY_20:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_20:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.3900 C N HA1 HA2 +GLY_20:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_20:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_20:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.0300 O/2.0 CA THR_21:N/1.5 +GLY_20:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.3400 C/2.0 +THR_21:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.1000 CA GLY_20:C/1.5 HN +THR_21:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_21:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9400 C CB N HA +THR_21:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_21:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9600 O/2.0 CA PRO_22:N/1.5 +THR_21:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0 +THR_21:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 4.1300 CG2 OG1 CA HB +THR_21:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_21:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 5.4500 CB HG1 +THR_21:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_21:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 5.4100 CB HG21 HG22 HG23 +THR_21:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_21:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_21:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +PRO_22:N N n pepN 0 0 -0.4200 1 1 8 1.0000 5.0400 CA CD THR_21:C/1.5 +PRO_22:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.6900 C CB N HA +PRO_22:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_22:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 4.9000 N CG HD1 HD2 +PRO_22:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_22:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_22:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA GLU_23:N/1.5 +PRO_22:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.4700 C/2.0 +PRO_22:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.1200 CG CA HB1 HB2 +PRO_22:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_22:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_22:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.0300 CD CB HG1 HG2 +PRO_22:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_22:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLU_23:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1600 CA PRO_22:C/1.5 HN +GLU_23:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLU_23:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3100 C CB N HA +GLU_23:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLU_23:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1100 O/2.0 CA ALA_24:N/1.5 +GLU_23:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.1100 C/2.0 +GLU_23:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.1600 CG CA HB1 HB2 +GLU_23:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +GLU_23:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +GLU_23:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.4800 CD CB HG1 HG2 +GLU_23:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLU_23:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLU_23:CD C c' cooh 0 0 0.3800 1 1 8 1.0000 9.4000 OE1/2.0 OE2 CG +GLU_23:OE1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 10.4000 CD/2.0 +GLU_23:OE2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 13.3200 CD HE2 +GLU_23:HE2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OE2 +ALA_24:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5600 CA GLU_23:C/1.5 HN +ALA_24:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_24:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4900 C CB N HA +ALA_24:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_24:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1000 O/2.0 CA ILE_25:N/1.5 +ALA_24:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.6400 C/2.0 +ALA_24:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.8000 CA HB1 HB2 HB3 +ALA_24:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_24:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_24:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_25:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3700 CA ALA_24:C/1.5 HN +ILE_25:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_25:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4400 C CB N HA +ILE_25:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_25:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.3200 O/2.0 CA CYS_26:N/1.5 +ILE_25:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7200 C/2.0 +ILE_25:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 6.4200 CG2 CG1 CA HB +ILE_25:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_25:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 7.5000 CD1 CB HG11 HG12 +ILE_25:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_25:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_25:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 7.6500 CB HG21 HG22 HG23 +ILE_25:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_25:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_25:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_25:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 7.8000 CG1 HD11 HD12 HD13 +ILE_25:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_25:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_25:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +CYS_26:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9200 CA ILE_25:C/1.5 HN +CYS_26:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_26:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3700 C CB N HA +CYS_26:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_26:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9500 O/2.0 CA ALA_27:N/1.5 +CYS_26:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7400 C/2.0 +CYS_26:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6300 SG CA HB1 HB2 +CYS_26:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_26:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_26:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6100 CB CYS_16:SG +ALA_27:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.8900 CA CYS_26:C/1.5 HN +ALA_27:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_27:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4300 C CB N HA +ALA_27:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_27:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.2600 O/2.0 CA THR_28:N/1.5 +ALA_27:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.4400 C/2.0 +ALA_27:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.3600 CA HB1 HB2 HB3 +ALA_27:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_27:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_27:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_28:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5300 CA ALA_27:C/1.5 HN +THR_28:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_28:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.0800 C CB N HA +THR_28:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_28:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6200 O/2.0 CA TYR_29:N/1.5 +THR_28:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.8000 C/2.0 +THR_28:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.0300 CG2 OG1 CA HB +THR_28:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_28:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 7.1900 CB HG1 +THR_28:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_28:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.3400 CB HG21 HG22 HG23 +THR_28:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_28:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_28:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +TYR_29:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0100 CA THR_28:C/1.5 HN +TYR_29:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +TYR_29:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.6000 C CB N HA +TYR_29:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +TYR_29:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9200 O/2.0 CA THR_30:N/1.5 +TYR_29:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1300 C/2.0 +TYR_29:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6600 CG CA HB1 HB2 +TYR_29:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_29:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_29:CG C cp arG 0 0 0.0000 1 1 8 1.0000 11.5600 CD1/1.5 CD2/1.5 CB +TYR_29:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 12.8500 CE1/1.5 CG/1.5 HD1 +TYR_29:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +TYR_29:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 14.4400 CG/1.5 CE2/1.5 HD2 +TYR_29:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +TYR_29:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 16.6100 CZ/1.5 CD1/1.5 HE1 +TYR_29:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 +TYR_29:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 17.1100 CD2/1.5 CZ/1.5 HE2 +TYR_29:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 +TYR_29:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 19.9900 OH CE2/1.5 CE1/1.5 +TYR_29:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 28.9800 CZ HH +TYR_29:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH +THR_30:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.3100 CA TYR_29:C/1.5 HN +THR_30:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_30:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.7000 C CB N HA +THR_30:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_30:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.2800 O/2.0 CA GLY_31:N/1.5 +THR_30:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.7700 C/2.0 +THR_30:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.5500 CG2 OG1 CA HB +THR_30:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_30:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 6.5700 CB HG1 +THR_30:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_30:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.2900 CB HG21 HG22 HG23 +THR_30:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_30:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_30:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +GLY_31:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9900 CA THR_30:C/1.5 HN +GLY_31:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_31:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.5000 C N HA1 HA2 +GLY_31:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_31:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_31:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA CYS_32:N/1.5 +GLY_31:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.1200 C/2.0 +CYS_32:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3000 CA GLY_31:C/1.5 HN +CYS_32:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_32:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.8900 C CB N HA +CYS_32:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_32:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.5000 O/2.0 CA ILE_33:N/1.5 +CYS_32:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0 +CYS_32:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6600 SG CA HB1 HB2 +CYS_32:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_32:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_32:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.3300 CB CYS_4:SG +ILE_33:N N n pepN 0 0 -0.5000 1 1 8 1.0000 6.0200 CA CYS_32:C/1.5 HN +ILE_33:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_33:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.2400 C CB N HA +ILE_33:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_33:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1600 O/2.0 CA ILE_34:N/1.5 +ILE_33:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1900 C/2.0 +ILE_33:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 5.4900 CG2 CG1 CA HB +ILE_33:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_33:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 6.8500 CD1 CB HG11 HG12 +ILE_33:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_33:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_33:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.4500 CB HG21 HG22 HG23 +ILE_33:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_33:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_33:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_33:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.9400 CG1 HD11 HD12 HD13 +ILE_33:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_33:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_33:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_34:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5200 CA ILE_33:C/1.5 HN +ILE_34:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_34:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.8200 C CB N HA +ILE_34:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_34:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.9200 O/2.0 CA ILE_35:N/1.5 +ILE_34:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.2200 C/2.0 +ILE_34:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.1100 CG2 CG1 CA HB +ILE_34:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_34:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.5900 CD1 CB HG11 HG12 +ILE_34:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_34:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_34:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.7300 CB HG21 HG22 HG23 +ILE_34:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_34:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_34:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_34:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 13.4100 CG1 HD11 HD12 HD13 +ILE_34:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_34:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_34:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_35:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.0600 CA ILE_34:C/1.5 HN +ILE_35:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_35:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 7.5200 C CB N HA +ILE_35:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_35:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6300 O/2.0 CA PRO_36:N/1.5 +ILE_35:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.9000 C/2.0 +ILE_35:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.0700 CG2 CG1 CA HB +ILE_35:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_35:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.4100 CD1 CB HG11 HG12 +ILE_35:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_35:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_35:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.4600 CB HG21 HG22 HG23 +ILE_35:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_35:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_35:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_35:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.8500 CG1 HD11 HD12 HD13 +ILE_35:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_35:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_35:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +PRO_36:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0700 CA CD ILE_35:C/1.5 +PRO_36:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.7800 C CB N HA +PRO_36:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_36:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 9.5300 N CG HD1 HD2 +PRO_36:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_36:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_36:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3100 O/2.0 CA GLY_37:N/1.5 +PRO_36:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.0900 C/2.0 +PRO_36:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6700 CG CA HB1 HB2 +PRO_36:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_36:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_36:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.1500 CD CB HG1 HG2 +PRO_36:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_36:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLY_37:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.4800 CA PRO_36:C/1.5 HN +GLY_37:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_37:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 9.2000 C N HA1 HA2 +GLY_37:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_37:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_37:C C c' pepC 0 0 0.3800 1 1 8 1.0000 10.4100 O/2.0 CA ALA_38:N/1.5 +GLY_37:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 12.0600 C/2.0 +ALA_38:N N n pepN 0 0 -0.5000 1 1 8 1.0000 9.2400 CA GLY_37:C/1.5 HN +ALA_38:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_38:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.2400 C CB N HA +ALA_38:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_38:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.6000 O/2.0 CA THR_39:N/1.5 +ALA_38:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 13.6500 C/2.0 +ALA_38:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 10.4300 CA HB1 HB2 HB3 +ALA_38:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_38:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_38:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_39:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.7000 CA ALA_38:C/1.5 HN +THR_39:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_39:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.4600 C CB N HA +THR_39:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_39:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3200 O/2.0 CA CYS_40:N/1.5 +THR_39:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8900 C/2.0 +THR_39:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.7200 CG2 OG1 CA HB +THR_39:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_39:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 11.6600 CB HG1 +THR_39:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_39:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.8100 CB HG21 HG22 HG23 +THR_39:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_39:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_39:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +CYS_40:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.6400 CA THR_39:C/1.5 HN +CYS_40:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_40:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.0500 C CB N HA +CYS_40:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_40:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.6300 O/2.0 CA PRO_41:N/1.5 +CYS_40:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6400 C/2.0 +CYS_40:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 7.8000 SG CA HB1 HB2 +CYS_40:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_40:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_40:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.3000 CB CYS_3:SG +PRO_41:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0000 CA CD CYS_40:C/1.5 +PRO_41:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.9600 C CB N HA +PRO_41:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_41:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 10.4900 N CG HD1 HD2 +PRO_41:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_41:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_41:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.0600 O/2.0 CA GLY_42:N/1.5 +PRO_41:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.8200 C/2.0 +PRO_41:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 10.3900 CG CA HB1 HB2 +PRO_41:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_41:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_41:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.9900 CD CB HG1 HG2 +PRO_41:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_41:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLY_42:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.5500 CA PRO_41:C/1.5 HN +GLY_42:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_42:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 8.0000 C N HA1 HA2 +GLY_42:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_42:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_42:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.2200 O/2.0 CA ASP_43:N/1.5 +GLY_42:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.4100 C/2.0 +ASP_43:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5400 CA GLY_42:C/1.5 HN +ASP_43:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASP_43:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8500 C CB N HA +ASP_43:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASP_43:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8700 O/2.0 CA TYR_44:N/1.5 +ASP_43:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.2900 C/2.0 +ASP_43:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.7200 CG CA HB1 HB2 +ASP_43:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASP_43:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASP_43:CG C c' cooh 0 0 0.3800 1 1 8 1.0000 8.5900 OD1/2.0 OD2 CB +ASP_43:OD1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 9.5900 CG/2.0 +ASP_43:OD2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 11.4500 CG HD2 +ASP_43:HD2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OD2 +TYR_44:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2200 CA ASP_43:C/1.5 HN +TYR_44:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +TYR_44:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.5600 C CB N HA +TYR_44:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +TYR_44:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6100 O/2.0 CA ALA_45:N/1.5 +TYR_44:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.0400 C/2.0 +TYR_44:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4100 CG CA HB1 HB2 +TYR_44:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_44:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_44:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.3400 CD1/1.5 CD2/1.5 CB +TYR_44:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.5900 CE1/1.5 CG/1.5 HD1 +TYR_44:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +TYR_44:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 5.9400 CG/1.5 CE2/1.5 HD2 +TYR_44:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +TYR_44:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 5.9700 CZ/1.5 CD1/1.5 HE1 +TYR_44:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 +TYR_44:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 5.1700 CD2/1.5 CZ/1.5 HE2 +TYR_44:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 +TYR_44:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 5.9600 OH CE2/1.5 CE1/1.5 +TYR_44:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 8.6000 CZ HH +TYR_44:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH +ALA_45:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7600 CA TYR_44:C/1.5 HN +ALA_45:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_45:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8900 C CB N HA +ALA_45:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_45:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6700 O/2.0 CA ASNC_46:N/1.5 +ALA_45:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.5600 C/2.0 +ALA_45:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 6.8200 CA HB1 HB2 HB3 +ALA_45:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_45:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_45:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASNC_46:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.8000 CA ALA_45:C/1.5 HN +ASNC_46:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASNC_46:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.1500 C CB N HA +ASNC_46:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASNC_46:C C c- pep- 0 0 0.1400 1 1 8 1.0000 6.6100 O/1.5 OXT/1.5 CA +ASNC_46:O O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.1800 C/1.5 +ASNC_46:OXT O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.8600 C/1.5 +ASNC_46:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.2700 CG CA HB1 HB2 +ASNC_46:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASNC_46:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASNC_46:CG C c' coG 0 0 0.3800 1 1 8 1.0000 7.9800 OD1/2.0 ND2/1.5 CB +ASNC_46:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 11.0000 CG/2.0 +ASNC_46:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 10.3200 CG/1.5 HD21 HD22 +ASNC_46:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +ASNC_46:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 + + +#atomset + + +@quartet torsion *:*_*:chi1 +N CA CB OG1 + +@quartet torsion *:*_*:chi2 +CA CB OG1 HG1 + +@quartet torsion *:*_*:ch2' +CA CB CG2 HG21 + +@quartet torsion *:*_*:psi +N CA C *:N + +@quartet torsion *:*_*:omeg +CA C *:N *:CA + +@quartet torsion *:*_*:phi +*:C N CA C + +@quartet torsion *:CYS_*:chi1 +N CA CB SG + +@quartet torsion *:*_*:chi1 +N CA CB CG + +@quartet torsion *:SER_*:chi1 +N CA CB OG + +@quartet torsion *:SER_*:chi2 +CA CB OG HG + +@quartet torsion *:*_*:chi1 +N CA CB CG1 + +@quartet torsion *:ILE_*:chi2 +CA CB CG1 CD1 + +@quartet torsion *:ILE_*:chi3 +CB CG1 CD1 HD11 + +@quartet torsion *:VAL_*:chi2 +CA CB CG1 HG11 + +@quartet torsion *:ALA_*:chi1 +N CA CB HB1 + +@quartet torsion *:*_*:chi2 +CA CB CG CD + +@quartet torsion *:ARG_*:chi3 +CB CG CD NE + +@quartet torsion *:ARG_*:chi4 +CG CD NE CZ + +@quartet torsion *:ARG_*:chi5 +CD NE CZ NH1 + +@quartet torsion *:*_*:chi2 +CA CB CG ND2 + +@quartet torsion *:*_*:chi3 +CB CG ND2 HD21 + +@quartet torsion *:*_*:chi2 +CA CB CG CD1 + +@quartet torsion *:LEU_18:chi3 +CB CG CD1 HD11 + +@quartet torsion *:LEU_18:ch2' +CA CB CG CD2 + +@quartet torsion *:LEU_18:ch3' +CB CG CD2 HD21 + +@quartet torsion *:GLU_23:chi3 +CB CG CD OE2 + +@quartet torsion *:GLU_23:chi4 +CG CD OE2 HE2 + +@quartet torsion *:TYR_*:chi3 +CE1 CZ OH HH + +@quartet torsion *:ASP_43:chi2 +CA CB CG OD2 + +@quartet torsion *:ASP_43:chi3 +CB CG OD2 HD2 + + +@list subset CRN$TURNT1 +CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 +GLY_42:N HN CA HA1 HA2 C O +ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 +TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH + +@list subset CRN$TURN +CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 +GLY_42:N HN CA HA1 HA2 C O +ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 +TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH + +@list subset CRN$SHEETS1 +CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +CYS_3:N HN CA HA C O CB HB1 HB2 SG +CYS_4:N HN CA HA C O CB HB1 HB2 SG +CYS_32:N HN CA HA C O CB HB1 HB2 SG +ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 + +@list subset CRN$SHEET +CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +CYS_3:N HN CA HA C O CB HB1 HB2 SG +CYS_4:N HN CA HA C O CB HB1 HB2 SG +CYS_32:N HN CA HA C O CB HB1 HB2 SG +ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 + +@list subset CRN$HELIXH2 +CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 +ALA_24:N HN CA HA C O CB HB1 HB2 HB3 +ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +CYS_26:N HN CA HA C O CB HB1 HB2 SG +ALA_27:N HN CA HA C O CB HB1 HB2 HB3 +THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH +THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 + +@list subset CRN$HELIXH1 +CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +ALA_9:N HN CA HA C O CB HB1 HB2 HB3 +ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +SER_11:N HN CA HA C O CB HB1 HB2 OG HG +ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ +ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +CYS_16:N HN CA HA C O CB HB1 HB2 SG +ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 +PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 + +@list subset CRN$HELIX +CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +ALA_9:N HN CA HA C O CB HB1 HB2 HB3 +ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +SER_11:N HN CA HA C O CB HB1 HB2 OG HG +ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ +ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +CYS_16:N HN CA HA C O CB HB1 HB2 SG +ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 +PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 +GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 +ALA_24:N HN CA HA C O CB HB1 HB2 HB3 +ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +CYS_26:N HN CA HA C O CB HB1 HB2 SG +ALA_27:N HN CA HA C O CB HB1 HB2 HB3 +THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH +THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +#end + diff --git a/tools/msi2lmp/test/data-compare.pl b/tools/msi2lmp/test/data-compare.pl new file mode 100755 index 0000000000..7411f2a017 --- /dev/null +++ b/tools/msi2lmp/test/data-compare.pl @@ -0,0 +1,942 @@ +#!/usr/bin/perl -w +# Tool to validate and compare two LAMMPS data files +# with "inexact" floating point comparisons +# July 2013 by Axel Kohlmeyer + +use strict; +use warnings; + +my $version = 'v0.3'; + +# delta for floating point comparisons. +my $small = 1.0e-4; +# two hashes for storing system information +my %data1; +my %data2; + +# simple checks after reading a section header +sub section_check { + my ($fh,$data,$section) = @_; + $_ = <$fh>; + # skip empty and whitespace-only lines + die "Line following '$section' is not empty" unless (/^\s*$/); + die "Incomplete or incorrect header" unless ($data->{natoms} > 0); + die "Incomplete or incorrect header" unless ($data->{natomtypes} > 0); +} + +sub get_next { + my ($fh) = @_; + + while (<$fh>) { + chomp; + # trim off comments + $_ =~ s/#.*$//; + # skip empty and whitespace-only lines + next if (/^\s*$/); + last; + } + return $_; +} + +# fill hash with default data. +sub data_defaults { + my ($data) = @_; + + $data->{natoms} = 0; + $data->{nbonds} = 0; + $data->{nangles} = 0; + $data->{ndihedrals} = 0; + $data->{nimpropers} = 0; + + $data->{natomtypes} = 0; + $data->{nbondtypes} = 0; + $data->{nangletypes} = 0; + $data->{ndihedraltypes} = 0; + $data->{nimpropertypes} = 0; + + $data->{xlo} = 0.5; + $data->{xhi} = -0.5; + $data->{ylo} = 0.5; + $data->{yhi} = -0.5; + $data->{zlo} = 0.5; + $data->{zhi} = -0.5; + $data->{xy} = 0.0; + $data->{xz} = 0.0; + $data->{yz} = 0.0; + $data->{triclinic} = 0; +} + +# read/parse lammps data file +sub read_data { + my ($fh,$data) = @_; + my $section; + + # read header. first line is already chopped off + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+atoms\s*$/) { $data->{natoms} = $1; next; } + if (/^\s*([0-9]+)\s+bonds\s*$/) { $data->{nbonds} = $1; next; } + if (/^\s*([0-9]+)\s+angles\s*$/) { $data->{nangles} = $1; next; } + if (/^\s*([0-9]+)\s+dihedrals\s*$/) { $data->{ndihedrals} = $1; next; } + if (/^\s*([0-9]+)\s+impropers\s*$/) { $data->{nimpropers} = $1; next; } + + if (/^\s*([0-9]+)\s+atom types\s*$/) { $data->{natomtypes} = $1; next; } + if (/^\s*([0-9]+)\s+bond types\s*$/) { $data->{nbondtypes} = $1; next; } + if (/^\s*([0-9]+)\s+angle types\s*$/) { $data->{nangletypes} = $1; next; } + if (/^\s*([0-9]+)\s+dihedral types\s*$/) + { $data->{ndihedraltypes} = $1; next; } + if (/^\s*([0-9]+)\s+improper types\s*$/) + { $data->{nimpropertypes} =$1 ; next; } + + if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+xlo xhi\s*$/) { + $data->{xlo}=$1; + $data->{xhi}=$2; + next; + } + if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+ylo yhi\s*$/) { + $data->{ylo}=$1; + $data->{yhi}=$2; + next; + } + if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+zlo zhi\s*$/) { + $data->{zlo}=$1; + $data->{zhi}=$2; + next; + } + if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+xy xz yz\s*$/) { + $data->{xy}=$1; + $data->{xz}=$2; + $data->{yz}=$3; + $data->{triclinic} = 1; + next; + } + + # if we reach this point, the header has ended; + last; + } + + $a = $data->{natoms}; + $b = $data->{natomtypes}; + die "Invalid number of atoms: $a" unless ($a > 0); + die "Invalid number of atom types: $b" unless ($b > 0); + + my ($i,$j,$k); + while (1) { + if (/^\s*(\S+|\S+ Coeffs)\s*$/) { + if ($1 eq "Masses") { + $data->{mass} = []; + $i = 0; + section_check($fh,$data,"Masses"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9]+)\s*$/) { + $j = $1 - 1; + die "Atom type $1 is out of range" + if (($1 < 1) || ($1 > $data->{natomtypes})); + ++$i; + $data->{mass}[$j] = $2; + next; + } + + die "Too many entries in Masses section" + if ($i > $data->{natomtypes}); + die "Too few entries in Masses section" + if ($i < $data->{natomtypes}); + die "Multiple mass assignments to the same atom type" + if (scalar @{$data->{mass}} != $data->{natomtypes}); + + last; + } + } elsif ($1 eq "Pair Coeffs") { + $data->{paircoeff} = []; + $i = 0; + section_check($fh,$data,"Pair Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Atom type $1 is out of range" + if (($1 < 1) || ($1 > $data->{natomtypes})); + ++$i; + $data->{paircoeff}[$j] = $2; + next; + } + + die "Too many entries in Pair Coeffs section" + if ($i > $data->{natomtypes}); + die "Too few entries in Pair Coeffs section" + if ($i < $data->{natomtypes}); + die "Multiple pair coefficient assignments to the same atom type" + if (scalar @{$data->{paircoeff}} != $data->{natomtypes}); + + last; + } + } elsif ($1 eq "Bond Coeffs") { + $data->{bondcoeff} = []; + $i = 0; + section_check($fh,$data,"Bond Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Bond type $1 is out of range" + if (($1 < 1) || ($1 > $data->{nbondtypes})); + ++$i; + $data->{bondcoeff}[$j] = $2; + next; + } + + die "Too many entries in Bond Coeffs section" + if ($i > $data->{nbondtypes}); + die "Too few entries in Bond Coeffs section" + if ($i < $data->{nbondtypes}); + die "Multiple bond coefficient assignments to the same bond type" + if (scalar @{$data->{bondcoeff}} != $data->{nbondtypes}); + + last; + } + } elsif ($1 eq "Angle Coeffs") { + $data->{anglecoeff} = []; + $i = 0; + section_check($fh,$data,"Angle Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Angle type $1 is out of range" + if (($1 < 1) || ($1 > $data->{nangletypes})); + ++$i; + $data->{anglecoeff}[$j] = $2; + next; + } + + die "Too many entries in Angle Coeffs section" + if ($i > $data->{nangletypes}); + die "Too few entries in Angle Coeffs section" + if ($i < $data->{nangletypes}); + die "Multiple angle coefficient assignments to the same angle type" + if (scalar @{$data->{anglecoeff}} != $data->{nangletypes}); + + last; + } + } elsif ($1 eq "BondBond Coeffs") { + $data->{bondbondcoeff} = []; + $i = 0; + section_check($fh,$data,"BondBond Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Angle type $1 is out of range" + if (($1 < 1) || ($1 > $data->{nangletypes})); + ++$i; + $data->{bondbondcoeff}[$j] = $2; + next; + } + + die "Too many entries in BondBond Coeffs section" + if ($i > $data->{nangletypes}); + die "Too few entries in BondBond Coeffs section" + if ($i < $data->{nangletypes}); + die "Multiple angle coefficient assignments to the same angle type" + if (scalar @{$data->{bondbondcoeff}} != $data->{nangletypes}); + + last; + } + } elsif ($1 eq "BondAngle Coeffs") { + $data->{bondanglecoeff} = []; + $i = 0; + section_check($fh,$data,"BondAngle Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Angle type $1 is out of range" + if (($1 < 1) || ($1 > $data->{nangletypes})); + ++$i; + $data->{bondanglecoeff}[$j] = $2; + next; + } + + die "Too many entries in BondAngle Coeffs section" + if ($i > $data->{nangletypes}); + die "Too few entries in BondAngle Coeffs section" + if ($i < $data->{nangletypes}); + die "Multiple bondangle coefficient assignments to the same angle type" + if (scalar @{$data->{bondanglecoeff}} != $data->{nangletypes}); + + last; + } + } elsif ($1 eq "Dihedral Coeffs") { + $data->{dihedralcoeff} = []; + $i = 0; + section_check($fh,$data,"Dihedral Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Dihedral type $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedraltypes})); + ++$i; + $data->{dihedralcoeff}[$j] = $2; + next; + } + + die "Too many entries in Dihedral Coeffs section" + if ($i > $data->{ndihedraltypes}); + die "Too few entries in Dihedral Coeffs section" + if ($i < $data->{ndihedraltypes}); + die "Multiple dihedral coefficient assignments to the same dihedral type" + if (scalar @{$data->{dihedralcoeff}} != $data->{ndihedraltypes}); + + last; + } + } elsif ($1 eq "AngleAngleTorsion Coeffs") { + $data->{angleangletorsioncoeff} = []; + $i = 0; + section_check($fh,$data,"AngleAngleTorsion Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "AngleAngleTorsion type $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedraltypes})); + ++$i; + $data->{angleangletorsioncoeff}[$j] = $2; + next; + } + + die "Too many entries in AngleAngleTorsion Coeffs section" + if ($i > $data->{ndihedraltypes}); + die "Too few entries in AngleAngleTorsion Coeffs section" + if ($i < $data->{ndihedraltypes}); + die "Multiple dihedral coefficient assignments to the same dihedral type" + if (scalar @{$data->{angleangletorsioncoeff}} != $data->{ndihedraltypes}); + + last; + } + } elsif ($1 eq "EndBondTorsion Coeffs") { + $data->{endbondtorsioncoeff} = []; + $i = 0; + section_check($fh,$data,"EndBondTorsion Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "EndBondTorsion type $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedraltypes})); + ++$i; + $data->{endbondtorsioncoeff}[$j] = $2; + next; + } + + die "Too many entries in EndBondTorsion Coeffs section" + if ($i > $data->{ndihedraltypes}); + die "Too few entries in EndBondTorsion Coeffs section" + if ($i < $data->{ndihedraltypes}); + die "Multiple dihedral coefficient assignments to the same dihedral type" + if (scalar @{$data->{endbondtorsioncoeff}} != $data->{ndihedraltypes}); + + last; + } + } elsif ($1 eq "MiddleBondTorsion Coeffs") { + $data->{middlebondtorsioncoeff} = []; + $i = 0; + section_check($fh,$data,"MiddleBondTorsion Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "MiddleBondTorsion type $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedraltypes})); + ++$i; + $data->{middlebondtorsioncoeff}[$j] = $2; + next; + } + + die "Too many entries in MiddleBondTorsion Coeffs section" + if ($i > $data->{ndihedraltypes}); + die "Too few entries in MiddleBondTorsion Coeffs section" + if ($i < $data->{ndihedraltypes}); + die "Multiple dihedral coefficient assignments to the same dihedral type" + if (scalar @{$data->{middlebondtorsioncoeff}} != $data->{ndihedraltypes}); + + last; + } + } elsif ($1 eq "BondBond13 Coeffs") { + $data->{bondbond13coeff} = []; + $i = 0; + section_check($fh,$data,"BondBond13 Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "BondBond13 type $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedraltypes})); + ++$i; + $data->{bondbond13coeff}[$j] = $2; + next; + } + + die "Too many entries in BondBond13 Coeffs section" + if ($i > $data->{ndihedraltypes}); + die "Too few entries in BondBond13 Coeffs section" + if ($i < $data->{ndihedraltypes}); + die "Multiple dihedral coefficient assignments to the same dihedral type" + if (scalar @{$data->{bondbond13coeff}} != $data->{ndihedraltypes}); + + last; + } + } elsif ($1 eq "AngleTorsion Coeffs") { + $data->{angletorsioncoeff} = []; + $i = 0; + section_check($fh,$data,"AngleTorsion Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "AngleTorsion type $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedraltypes})); + ++$i; + $data->{angletorsioncoeff}[$j] = $2; + next; + } + + die "Too many entries in AngleTorsion Coeffs section" + if ($i > $data->{ndihedraltypes}); + die "Too few entries in AngleTorsion Coeffs section" + if ($i < $data->{ndihedraltypes}); + die "Multiple dihedral coefficient assignments to the same dihedral type" + if (scalar @{$data->{angletorsioncoeff}} != $data->{ndihedraltypes}); + + last; + } + } elsif ($1 eq "Improper Coeffs") { + $data->{impropercoeff} = []; + $i = 0; + section_check($fh,$data,"Improper Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "Improper type $1 is out of range" + if (($1 < 1) || ($1 > $data->{nimpropertypes})); + ++$i; + $data->{impropercoeff}[$j] = $2; + next; + } + + die "Too many entries in Improper Coeffs section" + if ($i > $data->{nimpropertypes}); + die "Too few entries in Improper Coeffs section" + if ($i < $data->{nimpropertypes}); + die "Multiple improper coefficient assignments to the same improper type" + if (scalar @{$data->{impropercoeff}} != $data->{nimpropertypes}); + + last; + } + } elsif ($1 eq "AngleAngle Coeffs") { + $data->{angleanglecoeff} = []; + $i = 0; + section_check($fh,$data,"AngleAngle Coeffs"); + + while (get_next($fh)) { + + if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) { + $j = $1 - 1; + die "AngleAngle type $1 is out of range" + if (($1 < 1) || ($1 > $data->{nimpropertypes})); + ++$i; + $data->{angleanglecoeff}[$j] = $2; + next; + } + + die "Too many entries in AngleAngle Coeffs section" + if ($i > $data->{nimpropertypes}); + die "Too few entries in AngleAngle Coeffs section" + if ($i < $data->{nimpropertypes}); + die "Multiple angleangle coefficient assignments to the same angle type" + if (scalar @{$data->{angleanglecoeff}} != $data->{nimpropertypes}); + + last; + } + } elsif ($1 eq "Atoms") { + $data->{tag} = []; + $data->{type} = []; + $data->{molid} = []; + $data->{charge} = []; + $data->{posx} = []; + $data->{posy} = []; + $data->{posz} = []; + $data->{imgx} = []; + $data->{imgy} = []; + $data->{imgz} = []; + $i = 0; + section_check($fh,$data,"Atoms"); + + while (get_next($fh)) { + if (/^\s*([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)(|\s+(-?[0-9]+)\s+(-?[0-9]+)\s+(-?[0-9]+))\s*$/) { + + $k = $1 - 1; + die "Atom id $1 is out of range" + if (($1 < 1) || ($1 > $data->{natoms})); + + $j = $3 - 1; + die "Atom type $2 is out of range" + if (($3 < 1) || ($3 > $data->{natomtypes})); + + ++$i; + $data->{tag}[$k] = $1; + $data->{molid}[$k] = $2; + $data->{type}[$k] = $3; + $data->{charge}[$k] = $4; + $data->{posx}[$k] = $5; + $data->{posy}[$k] = $6; + $data->{posz}[$k] = $7; + $data->{imgx}[$k] = 0; + $data->{imgy}[$k] = 0; + $data->{imgz}[$k] = 0; + if (! $8 eq "") { + $data->{imgx}[$k] = $9; + $data->{imgy}[$k] = $10; + $data->{imgz}[$k] = $11; + } + next; +# } else { +# print "Atoms: $_\n"; + } + + die "Too many entries in Atoms section: $i vs. $data->{natoms}" + if ($i > $data->{natoms}); + die "Too few entries in Atoms section: $i vs. $data->{natoms}" + if ($i < $data->{natoms}); + die "Multiple atoms assigned to the same atom ID" + if (scalar @{$data->{tag}} != $data->{natoms}); + + last; + } + } elsif ($1 eq "Velocities") { + $data->{velx} = []; + $data->{vely} = []; + $data->{velz} = []; + $i = 0; + section_check($fh,$data,"Velocities"); + + while (get_next($fh)) { + if (/^\s*([0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s*$/) { + + $k = $1 - 1; + die "Atom id $1 is out of range" + if (($1 < 1) || ($1 > $data->{natoms})); + + ++$i; + $data->{velx}[$k] = $2; + $data->{vely}[$k] = $3; + $data->{velz}[$k] = $4; + next; + } + + die "Too many entries in Velocities section" + if ($i > $data->{natoms}); + die "Too few entries in Velocities section" + if ($i < $data->{natoms}); + die "Multiple velocities assigned to the same atom ID" + if (scalar @{$data->{velx}} != $data->{natoms}); + + last; + } + } elsif ($1 eq "Bonds") { + $data->{bondt} = []; + $data->{bond1} = []; + $data->{bond2} = []; + $i = 0; + section_check($fh,$data,"Bonds"); + + while (get_next($fh)) { + if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) { + + $k = $1 - 1; + die "Bond id $1 is out of range" + if (($1 < 1) || ($1 > $data->{nbonds})); + + die "Bond type $2 is out of range" + if (($2 == 0) || ($2 > $data->{nbondtypes})); + + die "Bond atom 1 ID $3 is out of range" + if (($3 < 1) || ($3 > $data->{natoms})); + die "Bond atom 2 ID $4 is out of range" + if (($4 < 1) || ($4 > $data->{natoms})); + + ++$i; + $data->{bondt}[$k] = $2; + $data->{bond1}[$k] = $3; + $data->{bond2}[$k] = $4; + next; + } + + die "Too many entries in Bonds section" + if ($i > $data->{nbonds}); + die "Too few entries in Bonds section" + if ($i < $data->{nbonds}); + die "Multiple bonds assigned to the same bond ID" + if (scalar @{$data->{bondt}} != $data->{nbonds}); + + last; + } + } elsif ($1 eq "Angles") { + $data->{anglet} = []; + $data->{angle1} = []; + $data->{angle2} = []; + $data->{angle3} = []; + $i = 0; + section_check($fh,$data,"Angles"); + + while (get_next($fh)) { + if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) { + + $k = $1 - 1; + die "Angle id $1 is out of range" + if (($1 < 1) || ($1 > $data->{nangles})); + + die "Angle type $2 is out of range" + if (($2 == 0) || ($2 > $data->{nangletypes})); + + die "Angle atom 1 ID $3 is out of range" + if (($3 < 1) || ($3 > $data->{natoms})); + die "Angle atom 2 ID $4 is out of range" + if (($4 < 1) || ($4 > $data->{natoms})); + die "Angle atom 3 ID $5 is out of range" + if (($5 < 1) || ($5 > $data->{natoms})); + + ++$i; + $data->{anglet}[$k] = $2; + $data->{angle1}[$k] = $3; + $data->{angle2}[$k] = $4; + $data->{angle3}[$k] = $5; + next; + } + + die "Too many entries in Angles section" + if ($i > $data->{nangles}); + die "Too few entries in Angles section" + if ($i < $data->{nangles}); + die "Multiple angles assigned to the same angle ID" + if (scalar @{$data->{anglet}} != $data->{nangles}); + + last; + } + } elsif ($1 eq "Dihedrals") { + $data->{dihedralt} = []; + $data->{dihedral1} = []; + $data->{dihedral2} = []; + $data->{dihedral3} = []; + $data->{dihedral4} = []; + $i = 0; + section_check($fh,$data,"Dihedrals"); + + while (get_next($fh)) { + if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) { + + $k = $1 - 1; + die "Dihedral id $1 is out of range" + if (($1 < 1) || ($1 > $data->{ndihedrals})); + + die "Dihedral type $2 is out of range" + if (($2 == 0) || ($2 > $data->{ndihedraltypes})); + + die "Dihedral atom 1 ID $3 is out of range" + if (($3 < 1) || ($3 > $data->{natoms})); + die "Dihedral atom 2 ID $4 is out of range" + if (($4 < 1) || ($4 > $data->{natoms})); + die "Dihedral atom 3 ID $5 is out of range" + if (($5 < 1) || ($5 > $data->{natoms})); + die "Dihedral atom 4 ID $6 is out of range" + if (($6 < 1) || ($6 > $data->{natoms})); + + ++$i; + $data->{dihedralt}[$k] = $2; + $data->{dihedral1}[$k] = $3; + $data->{dihedral2}[$k] = $4; + $data->{dihedral3}[$k] = $5; + $data->{dihedral4}[$k] = $6; + next; + } + + die "Too many entries in Dihedrals section" + if ($i > $data->{ndihedrals}); + die "Too few entries in Dihedrals section" + if ($i < $data->{ndihedrals}); + die "Multiple dihedrals assigned to the same dihedral ID" + if (scalar @{$data->{dihedralt}} != $data->{ndihedrals}); + + last; + } + } elsif ($1 eq "Impropers") { + $data->{impropert} = []; + $data->{improper1} = []; + $data->{improper2} = []; + $data->{improper3} = []; + $data->{improper4} = []; + $i = 0; + section_check($fh,$data,"Impropers"); + + while (get_next($fh)) { + if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) { + + $k = $1 - 1; + die "Improper id $1 is out of range" + if (($1 < 1) || ($1 > $data->{nimpropers})); + + die "Improper type $2 is out of range" + if (($2 == 0) || ($2 > $data->{nimpropertypes})); + + die "Improper atom 1 ID $3 is out of range" + if (($3 < 1) || ($3 > $data->{natoms})); + die "Improper atom 2 ID $4 is out of range" + if (($4 < 1) || ($4 > $data->{natoms})); + die "Improper atom 3 ID $5 is out of range" + if (($5 < 1) || ($5 > $data->{natoms})); + die "Improper atom 4 ID $6 is out of range" + if (($6 < 1) || ($6 > $data->{natoms})); + + ++$i; + $data->{impropert}[$k] = $2; + $data->{improper1}[$k] = $3; + $data->{improper2}[$k] = $4; + $data->{improper3}[$k] = $5; + $data->{improper4}[$k] = $6; + next; + } + + die "Too many entries in Impropers section" + if ($i > $data->{nimpropers}); + die "Too few entries in Impropers section" + if ($i < $data->{nimpropers}); + die "Multiple impropers assigned to the same improper ID" + if (scalar @{$data->{impropert}} != $data->{nimpropers}); + + last; + } + } else { + die "Bad data: $_"; + } + + last unless ($_); + } else { + die "Bad data: $_"; + } + } +} + +sub floatdiff { + my ($n1,$n2,$rel) = @_; + + my $diff = abs($n1-$n2); + my $avg = (abs($n1)+abs($n2))*0.5; + return 0 if ($avg == 0.0); + if ($rel) { +# print "relative difference: ",$diff/$avg," vs. $small\n"; + return 0 if ($diff/$avg < $small); + } else { +# print "absolute difference: ",$diff," vs. $small\n"; + return 0 if ($diff < $small); + } + return 1; +} + +sub coeffcompare { + my ($d1,$d2,$coeff,$type) = @_; + my (@c1,@c2,$a,$b); + my ($field,$count,$i,$j,$t) = ($coeff . 'coeff', 'n' . $type . 'types', 0,0,0); + + if (exists $d1->{$field} && exists $d2->{$field}) { + for ($i=0; $i < $d1->{$count}; ++$i) { + $t = $i+1; + @c1 = split /\s+/, ${$$d1{$field}}[$i]; + @c2 = split /\s+/, ${$$d2{$field}}[$i]; + die "Inconsistent number of $coeff coefficients for $type type $t: $#c1 vs $#c2\n" + if ($#c1 != $#c2); + + for ($j = 0; $j <= $#c1; ++$j) { + $a = $c1[$j]; $b = $c2[$j]; + die "Inconsistent $coeff coefficient ", $j+1, + " for $type type $t: $a vs. $b" if (floatdiff($a,$b,1)); + } + } + } else { + die "Field $field only exists in data file 1" if (exists $d1->{$field}); + die "Field $field only exists in data file 2" if (exists $d2->{$field}); + } +} + +sub topocompare { + my ($d1,$d2,$type,$count) = @_; + my ($num,$a,$b,$field,$i,$j,$t); + + $field = 'n' . $type . 's'; + $num = $d1->{$field}; + + for ($i=0; $i < $num; ++$i) { + $t = $i+1; + $field = $type . 't'; + $a = $d1->{$field}[$i]; $b = $d2->{$field}[$i]; + die "Inconsistent $type types for $type $t: $a vs. $b" if ($a != $b); + for ($j=1; $j <= $count; ++$j) { + $field = $type . $j; + $a = $d1->{$field}[$i]; $b = $d2->{$field}[$i]; + die "Inconsistent $type atom $j for $type $t: $a vs. $b" if ($a != $b); + } + } +} + +sub syscompare { + my ($d1,$d2) = @_; + my ($i,$j,$t,$a,$b,@l); + + # check atoms. + die "Number of atoms does not match" + if ($d1->{natoms} != $d2->{natoms}); + die "Number of atom types does not match" + if ($d1->{natomtypes} != $d2->{natomtypes}); + + # check bonded interactions + @l = ('bond','angle','dihedral','improper'); + foreach $i (@l) { + $t = 'n' . $i . 's'; + $a = $d1->{$t}; + $b = $d2->{$t}; + die "Number of ",$i,"s does not match: $a vs $b" unless ($a == $b); + + $t = 'n' . $i . 'types'; + $a = $d1->{$t}; + $b = $d2->{$t}; + die "Number of ",$i," types does not match: $a vs $b" unless ($a == $b); + } + + topocompare($d1,$d2,'bond',2); + topocompare($d1,$d2,'angle',3); + topocompare($d1,$d2,'dihedral',4); + topocompare($d1,$d2,'improper',4); + + coeffcompare($d1,$d2,'pair','atom'); + coeffcompare($d1,$d2,'bond','bond'); + coeffcompare($d1,$d2,'angle','angle'); + coeffcompare($d1,$d2,'bondbond','angle'); + coeffcompare($d1,$d2,'bondangle','angle'); + coeffcompare($d1,$d2,'dihedral','dihedral'); + coeffcompare($d1,$d2,'angleangletorsion','dihedral'); + coeffcompare($d1,$d2,'bondbond13','dihedral'); + coeffcompare($d1,$d2,'endbondtorsion','dihedral'); + coeffcompare($d1,$d2,'middlebondtorsion','dihedral'); + coeffcompare($d1,$d2,'improper','improper'); + coeffcompare($d1,$d2,'angleangle','improper'); + + for ($i=0; $i < $d1->{natomtypes}; ++$i) { + $j = $i+1; + if (exists $d1->{mass}[$i]) { + $a = $d1->{mass}[$i]; + } else { + die "No mass for atom type $j in data file 1"; + } + if (exists $d2->{mass}[$i]) { + $a = $d2->{mass}[$i]; + } else { + die "No mass for atom type $j in data file 2"; + } + } + + # check box information + die "Inconsistent box shape" if ($d1->{triclinic} != $d2->{triclinic}); + + @l = ('xlo','xhi','ylo','yhi','zlo','zhi'); + if ($d1->{triclinic}) { push @l, ('xy','xz','yz'); } + for $i (@l) { + $a = $d1->{$i}; + $b = $d2->{$i}; + die "Box data for $i does not match: $a $b" if (floatdiff($a,$b,0)); + } + + for ($i=0; $i < $d1->{natoms}; ++$i) { + $j = $i+1; + for $t ('tag','molid','type','imgx','imgy','imgz') { + if (exists $d1->{$t}[$i]) { + $a = $d1->{$t}[$i]; + } else { + $a = 0; + } + if (exists $d2->{$t}[$i]) { + $b = $d2->{$t}[$i]; + } else { + $b = 0; + } + die "Inconsistent data for $t, atom $j: $a vs. $b" if ($a != $b); + } + + for $t ('charge','posx','posy','posz') { + if (exists $d1->{$t}[$i]) { + $a = $d1->{$t}[$i]; + } else { + $a = 0; + } + if (exists $d2->{$t}[$i]) { + $b = $d2->{$t}[$i]; + } else { + $b = 0; + } + die "Inconsistent data for $t, atom $j: $a vs. $b" if (floatdiff($a,$b,0)); + } + } + +} + +######################################################################## +# main program + +my $fp; + +if ($#ARGV < 1) { + die "usage $0 "; +} + +print "\nLAMMPS data file validation tool. $version\n\n"; + +data_defaults(\%data1); +data_defaults(\%data2); + +# read in first data file +open($fp, '<', $ARGV[0]) or die $!; +print "opened data file 1: $ARGV[0]\n"; +$_=<$fp>; +print; +read_data($fp,\%data1); +print "done reading data file 1\n\n"; +close $fp; + +# read in second data file +open($fp, '<', $ARGV[1]) or die $!; +print "opened data file 2: $ARGV[1]\n"; +$_=<$fp>; +print; +read_data($fp,\%data2); +print "done reading data file 2\n\n"; +close $fp; + +# compare data sets +syscompare(\%data1,\%data2); + +print "File $ARGV[0] and $ARGV[1] match\n\n"; + +exit 0; diff --git a/tools/msi2lmp/test/decane-oplsaa.car b/tools/msi2lmp/test/decane-oplsaa.car new file mode 100644 index 0000000000..543ba13486 --- /dev/null +++ b/tools/msi2lmp/test/decane-oplsaa.car @@ -0,0 +1,3206 @@ +!BIOSYM archive 3 +PBC=OFF +Materials Studio Generated CAR File +!DATE Mon Sep 14 13:11:17 2015 +C1 16.384000778 63.800998688 12.324999809 R1 1 CT C -0.180 +H1 15.604000092 64.196998596 12.940999985 R1 1 HC H 0.060 +H2 16.083999634 63.841999054 11.298999786 R1 1 HC H 0.060 +H3 16.575000763 62.784999847 12.600000381 R1 1 HC H 0.060 +C2 17.665000916 64.634002686 12.519000053 R1 1 CT C -0.120 +H4 17.965000153 64.593002319 13.545000076 R1 1 HC H 0.060 +H5 18.444999695 64.237998962 11.902999878 R1 1 HC H 0.060 +C3 17.389999390 66.096000671 12.123000145 R1 1 CT C -0.120 +H6 16.610000610 66.492996216 12.737999916 R1 1 HC H 0.060 +H7 17.090000153 66.137001038 11.095999718 R1 1 HC H 0.060 +C4 18.670999527 66.930000305 12.315999985 R1 1 CT C -0.120 +H8 19.451000214 66.533996582 11.699999809 R1 1 HC H 0.060 +H9 18.971000671 66.888999939 13.343000412 R1 1 HC H 0.060 +C5 18.395999908 68.392997742 11.918999672 R1 1 CT C -0.120 +H10 17.617000580 68.789001465 12.534999847 R1 1 HC H 0.060 +H11 18.096000671 68.433998108 10.892999649 R1 1 HC H 0.060 +C6 19.677000046 69.224998474 12.114000320 R1 1 CT C -0.120 +H12 20.457000732 68.830001831 11.498000145 R1 1 HC H 0.060 +H13 19.976999283 69.183998108 13.140000343 R1 1 HC H 0.060 +C7 19.402000427 70.688003540 11.717000008 R1 1 CT C -0.120 +H14 18.622999191 71.083999634 12.333000183 R1 1 HC H 0.060 +H15 19.103000641 70.728996277 10.690999985 R1 1 HC H 0.060 +C8 20.683000565 71.522003174 11.911000252 R1 1 CT C -0.120 +H16 21.464000702 71.125000000 11.295999527 R1 1 HC H 0.060 +H17 20.982999802 71.480003357 12.937000275 R1 1 HC H 0.060 +C9 20.409000397 72.984001160 11.515000343 R1 1 CT C -0.120 +H18 19.628999710 73.380996704 12.130999565 R1 1 HC H 0.060 +H19 20.108999252 73.025001526 10.487999916 R1 1 HC H 0.060 +C10 21.688999176 73.818000793 11.708000183 R1 1 CT C -0.180 +H20 22.469999313 73.420997620 11.092000008 R1 1 HC H 0.060 +H21 21.989000320 73.777000427 12.734999657 R1 1 HC H 0.060 +H22 21.497999191 74.833999634 11.432000160 R1 1 HC H 0.060 +C1 39.819999695 62.223999023 60.667999268 R2 2 CT C -0.180 +H1 39.419998169 62.605998993 61.583999634 R2 2 HC H 0.060 +H2 39.367000580 62.730998993 59.841999054 R2 2 HC H 0.060 +H3 39.615001678 61.175998688 60.598999023 R2 2 HC H 0.060 +C2 41.342998505 62.451000214 60.638000488 R2 2 CT C -0.120 +H4 41.794998169 61.944000244 61.464000702 R2 2 HC H 0.060 +H5 41.743000031 62.068000793 59.722000122 R2 2 HC H 0.060 +C3 41.638000488 63.958999634 60.736999512 R2 2 CT C -0.120 +H6 41.238998413 64.342002869 61.652000427 R2 2 HC H 0.060 +H7 41.186000824 64.466003418 59.909000397 R2 2 HC H 0.060 +C4 43.160999298 64.186996460 60.706001282 R2 2 CT C -0.120 +H8 43.562000275 63.804000854 59.790000916 R2 2 HC H 0.060 +H9 43.613998413 63.680000305 61.533000946 R2 2 HC H 0.060 +C5 43.457000732 65.694999695 60.804000854 R2 2 CT C -0.120 +H10 43.057998657 66.078002930 61.720001221 R2 2 HC H 0.060 +H11 43.004001617 66.202003479 59.978000641 R2 2 HC H 0.060 +C6 44.979999542 65.921997070 60.773998260 R2 2 CT C -0.120 +H12 45.380001068 65.540000916 59.859001160 R2 2 HC H 0.060 +H13 45.431999207 65.415000916 61.599998474 R2 2 HC H 0.060 +C7 45.276000977 67.430000305 60.873001099 R2 2 CT C -0.120 +H14 44.875999451 67.813003540 61.787998199 R2 2 HC H 0.060 +H15 44.823001862 67.936996460 60.047000885 R2 2 HC H 0.060 +C8 46.798999786 67.657997131 60.842998505 R2 2 CT C -0.120 +H16 47.199001312 67.275001526 59.926998138 R2 2 HC H 0.060 +H17 47.250999451 67.151000977 61.668998718 R2 2 HC H 0.060 +C9 47.094001770 69.166000366 60.941001892 R2 2 CT C -0.120 +H18 46.694999695 69.549003601 61.856998444 R2 2 HC H 0.060 +H19 46.641998291 69.672996521 60.113998413 R2 2 HC H 0.060 +C10 48.617000580 69.393997192 60.909999847 R2 2 CT C -0.180 +H20 49.018001556 69.011001587 59.994998932 R2 2 HC H 0.060 +H21 49.069999695 68.887001038 61.736999512 R2 2 HC H 0.060 +H22 48.823001862 70.442001343 60.979000092 R2 2 HC H 0.060 +C1 63.646999359 71.827003479 11.380999565 R3 3 CT C -0.180 +H1 63.430000305 71.861000061 12.428000450 R3 3 HC H 0.060 +H2 64.678001404 72.059997559 11.222999573 R3 3 HC H 0.060 +H3 63.035999298 72.540000916 10.866999626 R3 3 HC H 0.060 +C2 63.349998474 70.415000916 10.842000008 R3 3 CT C -0.120 +H4 62.318000793 70.181999207 11.001000404 R3 3 HC H 0.060 +H5 63.566001892 70.380996704 9.793999672 R3 3 HC H 0.060 +C3 64.228996277 69.388999939 11.581000328 R3 3 CT C -0.120 +H6 64.012001038 69.421997070 12.628000259 R3 3 HC H 0.060 +H7 65.261001587 69.622001648 11.421999931 R3 3 HC H 0.060 +C4 63.932998657 67.976997375 11.041000366 R3 3 CT C -0.120 +H8 64.150001526 67.942001343 9.994000435 R3 3 HC H 0.060 +H9 62.901000977 67.742996216 11.201000214 R3 3 HC H 0.060 +C5 64.811996460 66.949996948 11.781000137 R3 3 CT C -0.120 +H10 64.595001221 66.984001160 12.828000069 R3 3 HC H 0.060 +H11 65.844001770 67.183998108 11.621999741 R3 3 HC H 0.060 +C6 64.514999390 65.539001465 11.241000175 R3 3 CT C -0.120 +H12 64.732002258 65.503997803 10.194000244 R3 3 HC H 0.060 +H13 63.484001160 65.305000305 11.399999619 R3 3 HC H 0.060 +C7 65.393997192 64.512001038 11.980999947 R3 3 CT C -0.120 +H14 65.177001953 64.545997620 13.027999878 R3 3 HC H 0.060 +H15 66.425003052 64.746002197 11.821999550 R3 3 HC H 0.060 +C8 65.097999573 63.099998474 11.442000389 R3 3 CT C -0.120 +H16 65.314002991 63.066001892 10.394000053 R3 3 HC H 0.060 +H17 64.066001892 62.867000580 11.600999832 R3 3 HC H 0.060 +C9 65.975997925 62.074001312 12.180999756 R3 3 CT C -0.120 +H18 65.760002136 62.108001709 13.227999687 R3 3 HC H 0.060 +H19 67.009002686 62.306999207 12.022000313 R3 3 HC H 0.060 +C10 65.680999756 60.661998749 11.640999794 R3 3 CT C -0.180 +H20 65.897003174 60.626998901 10.593999863 R3 3 HC H 0.060 +H21 64.649002075 60.428001404 11.800999641 R3 3 HC H 0.060 +H22 66.291000366 59.949001312 12.154999733 R3 3 HC H 0.060 +C1 63.787998199 18.488000870 56.018001556 R4 4 CT C -0.180 +H1 62.749000549 18.711000443 56.131999969 R4 4 HC H 0.060 +H2 64.324996948 19.386999130 55.800998688 R4 4 HC H 0.060 +H3 63.917999268 17.792999268 55.214000702 R4 4 HC H 0.060 +C2 64.327003479 17.870000839 57.320999146 R4 4 CT C -0.120 +H4 63.791000366 16.969999313 57.537998199 R4 4 HC H 0.060 +H5 65.366996765 17.645000458 57.207000732 R4 4 HC H 0.060 +C3 64.140998840 18.868999481 58.478000641 R4 4 CT C -0.120 +H6 63.102001190 19.093000412 58.592998505 R4 4 HC H 0.060 +H7 64.679000854 19.768999100 58.261001587 R4 4 HC H 0.060 +C4 64.680999756 18.252000809 59.782001495 R4 4 CT C -0.120 +H8 65.721000671 18.027999878 59.666999817 R4 4 HC H 0.060 +H9 64.143997192 17.351999283 59.999000549 R4 4 HC H 0.060 +C5 64.495002747 19.252000809 60.937999725 R4 4 CT C -0.120 +H10 63.456001282 19.475000381 61.053001404 R4 4 HC H 0.060 +H11 65.031997681 20.152000427 60.722000122 R4 4 HC H 0.060 +C6 65.033996582 18.634000778 62.242000580 R4 4 CT C -0.120 +H12 66.073997498 18.409999847 62.127998352 R4 4 HC H 0.060 +H13 64.498001099 17.733999252 62.458000183 R4 4 HC H 0.060 +C7 64.848999023 19.632999420 63.397998810 R4 4 CT C -0.120 +H14 63.808998108 19.857000351 63.513000488 R4 4 HC H 0.060 +H15 65.385002136 20.533000946 63.181999207 R4 4 HC H 0.060 +C8 65.387001038 19.016000748 64.703002930 R4 4 CT C -0.120 +H16 66.428001404 18.791999817 64.587997437 R4 4 HC H 0.060 +H17 64.850997925 18.115999222 64.918998718 R4 4 HC H 0.060 +C9 65.202003479 20.016000748 65.859001160 R4 4 CT C -0.120 +H18 64.162002563 20.239000320 65.973999023 R4 4 HC H 0.060 +H19 65.738998413 20.916000366 65.641998291 R4 4 HC H 0.060 +C10 65.740997314 19.398000717 67.163002014 R4 4 CT C -0.180 +H20 66.781997681 19.173999786 67.049003601 R4 4 HC H 0.060 +H21 65.204002380 18.497999191 67.379997253 R4 4 HC H 0.060 +H22 65.611999512 20.093000412 67.967002869 R4 4 HC H 0.060 +C1 30.849000931 33.764999390 27.898000717 R5 5 CT C -0.180 +H1 31.791000366 33.981998444 28.354999542 R5 5 HC H 0.060 +H2 30.201999664 33.305000305 28.614999771 R5 5 HC H 0.060 +H3 30.997999191 33.099998474 27.073999405 R5 5 HC H 0.060 +C2 30.209999084 35.071998596 27.392999649 R5 5 CT C -0.120 +H4 30.857000351 35.532001495 26.677000046 R5 5 HC H 0.060 +H5 29.267000198 34.854999542 26.934999466 R5 5 HC H 0.060 +C3 29.995000839 36.028999329 28.579999924 R5 5 CT C -0.120 +H6 30.937000275 36.247001648 29.038000107 R5 5 HC H 0.060 +H7 29.347000122 35.569000244 29.297000885 R5 5 HC H 0.060 +C4 29.354999542 37.335998535 28.076000214 R5 5 CT C -0.120 +H8 28.412000656 37.118999481 27.618000031 R5 5 HC H 0.060 +H9 30.003000259 37.797000885 27.358999252 R5 5 HC H 0.060 +C5 29.139999390 38.293998718 29.263000488 R5 5 CT C -0.120 +H10 30.082000732 38.512001038 29.721000671 R5 5 HC H 0.060 +H11 28.493000031 37.833999634 29.979999542 R5 5 HC H 0.060 +C6 28.500999451 39.601001740 28.757999420 R5 5 CT C -0.120 +H12 27.558000565 39.383998871 28.301000595 R5 5 HC H 0.060 +H13 29.148000717 40.061000824 28.041000366 R5 5 HC H 0.060 +C7 28.285999298 40.557998657 29.944999695 R5 5 CT C -0.120 +H14 29.228000641 40.776000977 30.402999878 R5 5 HC H 0.060 +H15 27.638999939 40.097999573 30.662000656 R5 5 HC H 0.060 +C8 27.646999359 41.866001129 29.440999985 R5 5 CT C -0.120 +H16 26.704000473 41.648998260 28.982999802 R5 5 HC H 0.060 +H17 28.294000626 42.326000214 28.724000931 R5 5 HC H 0.060 +C9 27.431999207 42.823001862 30.628000259 R5 5 CT C -0.120 +H18 28.374000549 43.041000366 31.086000443 R5 5 HC H 0.060 +H19 26.784000397 42.362998962 31.344999313 R5 5 HC H 0.060 +C10 26.791999817 44.131000519 30.124000549 R5 5 CT C -0.180 +H20 25.849000931 43.912998199 29.665000916 R5 5 HC H 0.060 +H21 27.440000534 44.590999603 29.406999588 R5 5 HC H 0.060 +H22 26.642999649 44.796001434 30.948999405 R5 5 HC H 0.060 +C1 72.371002197 64.915000916 53.083999634 R6 6 CT C -0.180 +H1 73.000999451 65.225997925 53.889999390 R6 6 HC H 0.060 +H2 71.389999390 65.319000244 53.222000122 R6 6 HC H 0.060 +H3 72.318000793 63.847000122 53.066001892 R6 6 HC H 0.060 +C2 72.953002930 65.421997070 51.751998901 R6 6 CT C -0.120 +H4 73.933998108 65.018997192 51.615001678 R6 6 HC H 0.060 +H5 72.322998047 65.110000610 50.944999695 R6 6 HC H 0.060 +C3 73.029998779 66.959999084 51.778999329 R6 6 CT C -0.120 +H6 73.660003662 67.272003174 52.584999084 R6 6 HC H 0.060 +H7 72.047996521 67.363998413 51.916000366 R6 6 HC H 0.060 +C4 73.611000061 67.469001770 50.445999146 R6 6 CT C -0.120 +H8 72.981002808 67.156997681 49.638999939 R6 6 HC H 0.060 +H9 74.593002319 67.065002441 50.308998108 R6 6 HC H 0.060 +C5 73.688003540 69.007003784 50.472999573 R6 6 CT C -0.120 +H10 74.318000793 69.319000244 51.278999329 R6 6 HC H 0.060 +H11 72.707000732 69.410003662 50.610000610 R6 6 HC H 0.060 +C6 74.269996643 69.513999939 49.139999390 R6 6 CT C -0.120 +H12 73.639999390 69.203002930 48.333000183 R6 6 HC H 0.060 +H13 75.250999451 69.110000610 49.002998352 R6 6 HC H 0.060 +C7 74.347000122 71.052001953 49.166999817 R6 6 CT C -0.120 +H14 74.976997375 71.363998413 49.972999573 R6 6 HC H 0.060 +H15 73.365997314 71.455001831 49.304000854 R6 6 HC H 0.060 +C8 74.929000854 71.559997559 47.834999084 R6 6 CT C -0.120 +H16 74.299003601 71.248001099 47.027999878 R6 6 HC H 0.060 +H17 75.910003662 71.155998230 47.696998596 R6 6 HC H 0.060 +C9 75.004997253 73.097999573 47.861000061 R6 6 CT C -0.120 +H18 75.636001587 73.410003662 48.666999817 R6 6 HC H 0.060 +H19 74.023002625 73.501998901 47.998001099 R6 6 HC H 0.060 +C10 75.586997986 73.606002808 46.527999878 R6 6 CT C -0.180 +H20 74.957000732 73.293998718 45.722000122 R6 6 HC H 0.060 +H21 76.569000244 73.203002930 46.391998291 R6 6 HC H 0.060 +H22 75.639999390 74.675003052 46.547000885 R6 6 HC H 0.060 +C1 43.839000702 54.831001282 22.774000168 R7 7 CT C -0.180 +H1 43.709999084 53.771999359 22.704000473 R7 7 HC H 0.060 +H2 43.222999573 55.314998627 22.045000076 R7 7 HC H 0.060 +H3 44.863998413 55.077999115 22.594999313 R7 7 HC H 0.060 +C2 43.436000824 55.305000305 24.183000565 R7 7 CT C -0.120 +H4 44.050998688 54.820999146 24.912000656 R7 7 HC H 0.060 +H5 43.566001892 56.365001678 24.253999710 R7 7 HC H 0.060 +C3 41.958999634 54.950000763 24.440000534 R7 7 CT C -0.120 +H6 41.830001831 53.890998840 24.370000839 R7 7 HC H 0.060 +H7 41.344001770 55.435001373 23.711000443 R7 7 HC H 0.060 +C4 41.555000305 55.424999237 25.849000931 R7 7 CT C -0.120 +H8 41.685001373 56.485000610 25.920000076 R7 7 HC H 0.060 +H9 42.171001434 54.939998627 26.577999115 R7 7 HC H 0.060 +C5 40.078998566 55.069999695 26.106000900 R7 7 CT C -0.120 +H10 39.949001312 54.009998322 26.035999298 R7 7 HC H 0.060 +H11 39.463001251 55.554000854 25.377000809 R7 7 HC H 0.060 +C6 39.675998688 55.543998718 27.514999390 R7 7 CT C -0.120 +H12 39.805000305 56.603000641 27.586000443 R7 7 HC H 0.060 +H13 40.291000366 55.060001373 28.243999481 R7 7 HC H 0.060 +C7 38.200000763 55.188999176 27.771999359 R7 7 CT C -0.120 +H14 38.069999695 54.129001617 27.701999664 R7 7 HC H 0.060 +H15 37.583999634 55.673000336 27.042999268 R7 7 HC H 0.060 +C8 37.796001434 55.661998749 29.180999756 R7 7 CT C -0.120 +H16 37.925998688 56.722000122 29.252000809 R7 7 HC H 0.060 +H17 38.410999298 55.178001404 29.909999847 R7 7 HC H 0.060 +C9 36.319000244 55.306999207 29.438999176 R7 7 CT C -0.120 +H18 36.189998627 54.248001099 29.368000031 R7 7 HC H 0.060 +H19 35.703998566 55.791999817 28.708999634 R7 7 HC H 0.060 +C10 35.915000916 55.782001495 30.847000122 R7 7 CT C -0.180 +H20 36.044998169 56.841999054 30.917999268 R7 7 HC H 0.060 +H21 36.530998230 55.297000885 31.576000214 R7 7 HC H 0.060 +H22 34.888999939 55.534999847 31.025999069 R7 7 HC H 0.060 +C1 29.364000320 59.396999359 43.285999298 R8 8 CT C -0.180 +H1 29.547000885 60.432998657 43.478000641 R8 8 HC H 0.060 +H2 29.766000748 59.133998871 42.330001831 R8 8 HC H 0.060 +H3 28.309999466 59.214000702 43.291000366 R8 8 HC H 0.060 +C2 30.037000656 58.544998169 44.377998352 R8 8 CT C -0.120 +H4 29.635000229 58.807998657 45.333999634 R8 8 HC H 0.060 +H5 29.853000641 57.508998871 44.187000275 R8 8 HC H 0.060 +C3 31.555000305 58.807998657 44.369998932 R8 8 CT C -0.120 +H6 31.739000320 59.844001770 44.562000275 R8 8 HC H 0.060 +H7 31.957000732 58.544998169 43.412998199 R8 8 HC H 0.060 +C4 32.229000092 57.956001282 45.462001801 R8 8 CT C -0.120 +H8 32.044998169 56.918998718 45.270000458 R8 8 HC H 0.060 +H9 31.826999664 58.219001770 46.417999268 R8 8 HC H 0.060 +C5 33.747001648 58.219001770 45.452999115 R8 8 CT C -0.120 +H10 33.930000305 59.255001068 45.645999908 R8 8 HC H 0.060 +H11 34.148998260 57.956001282 44.498001099 R8 8 HC H 0.060 +C6 34.419998169 57.367000580 46.546001434 R8 8 CT C -0.120 +H12 34.236999512 56.330001831 46.354000092 R8 8 HC H 0.060 +H13 34.018001556 57.630001068 47.501998901 R8 8 HC H 0.060 +C7 35.937000275 57.630001068 46.537998199 R8 8 CT C -0.120 +H14 36.120998383 58.666000366 46.729999542 R8 8 HC H 0.060 +H15 36.340000153 57.367000580 45.582000732 R8 8 HC H 0.060 +C8 36.611999512 56.777999878 47.630001068 R8 8 CT C -0.120 +H16 36.428001404 55.741001129 47.438999176 R8 8 HC H 0.060 +H17 36.208999634 57.041000366 48.585998535 R8 8 HC H 0.060 +C9 38.129001617 57.041000366 47.622001648 R8 8 CT C -0.120 +H18 38.312999725 58.076999664 47.813999176 R8 8 HC H 0.060 +H19 38.530998230 56.777000427 46.666000366 R8 8 HC H 0.060 +C10 38.803001404 56.188999176 48.714000702 R8 8 CT C -0.180 +H20 38.619998932 55.152000427 48.521999359 R8 8 HC H 0.060 +H21 38.401000977 56.451999664 49.669998169 R8 8 HC H 0.060 +H22 39.858001709 56.370998383 48.708000183 R8 8 HC H 0.060 +C1 66.401000977 23.624000549 59.834999084 R9 9 CT C -0.180 +H1 66.916999817 23.014999390 59.124000549 R9 9 HC H 0.060 +H2 66.359001160 23.118000031 60.776000977 R9 9 HC H 0.060 +H3 65.406997681 23.812999725 59.486999512 R9 9 HC H 0.060 +C2 67.148002625 24.961000443 60.002998352 R9 9 CT C -0.120 +H4 67.189002991 25.466999054 59.062000275 R9 9 HC H 0.060 +H5 66.630996704 25.570999146 60.714000702 R9 9 HC H 0.060 +C3 68.578002930 24.688999176 60.504001617 R9 9 CT C -0.120 +H6 69.095001221 24.079000473 59.792999268 R9 9 HC H 0.060 +H7 68.536003113 24.181999207 61.445999146 R9 9 HC H 0.060 +C4 69.325996399 26.024999619 60.673000336 R9 9 CT C -0.120 +H8 68.808998108 26.635999680 61.383998871 R9 9 HC H 0.060 +H9 69.367996216 26.531000137 59.730998993 R9 9 HC H 0.060 +C5 70.755996704 25.753000259 61.173999786 R9 9 CT C -0.120 +H10 71.273002625 25.142999649 60.463001251 R9 9 HC H 0.060 +H11 70.714996338 25.246999741 62.115001678 R9 9 HC H 0.060 +C6 71.502998352 27.090000153 61.341999054 R9 9 CT C -0.120 +H12 70.986999512 27.700000763 62.054000854 R9 9 HC H 0.060 +H13 71.544998169 27.596000671 60.401000977 R9 9 HC H 0.060 +C7 72.933998108 26.818000793 61.842998505 R9 9 CT C -0.120 +H14 73.450996399 26.208000183 61.131999969 R9 9 HC H 0.060 +H15 72.891998291 26.311000824 62.784000397 R9 9 HC H 0.060 +C8 73.680999756 28.153999329 62.012001038 R9 9 CT C -0.120 +H16 73.165000916 28.763999939 62.722999573 R9 9 HC H 0.060 +H17 73.722999573 28.659999847 61.070999146 R9 9 HC H 0.060 +C9 75.111999512 27.881999969 62.512001038 R9 9 CT C -0.120 +H18 75.628997803 27.271999359 61.800998688 R9 9 HC H 0.060 +H19 75.069999695 27.375000000 63.453998566 R9 9 HC H 0.060 +C10 75.859001160 29.218000412 62.681999207 R9 9 CT C -0.180 +H20 75.343002319 29.829000473 63.393001556 R9 9 HC H 0.060 +H21 75.901000977 29.725000381 61.740001678 R9 9 HC H 0.060 +H22 76.853996277 29.028999329 63.029998779 R9 9 HC H 0.060 +C1 33.969001770 53.136001587 48.785999298 R10 10 CT C -0.180 +H1 33.566001892 53.285999298 47.806999207 R10 10 HC H 0.060 +H2 33.402999878 53.701000214 49.495998383 R10 10 HC H 0.060 +H3 34.988998413 53.458999634 48.805000305 R10 10 HC H 0.060 +C2 33.898998260 51.640998840 49.145999908 R10 10 CT C -0.120 +H4 34.465000153 51.076000214 48.436000824 R10 10 HC H 0.060 +H5 34.303001404 51.490001678 50.125000000 R10 10 HC H 0.060 +C3 32.430999756 51.174999237 49.118999481 R10 10 CT C -0.120 +H6 32.027000427 51.325000763 48.139999390 R10 10 HC H 0.060 +H7 31.864000320 51.741001129 49.830001831 R10 10 HC H 0.060 +C4 32.359001160 49.680000305 49.479999542 R10 10 CT C -0.120 +H8 32.763999939 49.528999329 50.458999634 R10 10 HC H 0.060 +H9 32.925998688 49.113998413 48.769001007 R10 10 HC H 0.060 +C5 30.891000748 49.215000153 49.452999115 R10 10 CT C -0.120 +H10 30.488000870 49.363998413 48.473999023 R10 10 HC H 0.060 +H11 30.325000763 49.778999329 50.162998199 R10 10 HC H 0.060 +C6 30.820999146 47.719001770 49.812999725 R10 10 CT C -0.120 +H12 31.224000931 47.568000793 50.791999817 R10 10 HC H 0.060 +H13 31.386999130 47.153999329 49.103000641 R10 10 HC H 0.060 +C7 29.353000641 47.254001617 49.785999298 R10 10 CT C -0.120 +H14 28.948999405 47.403999329 48.806999207 R10 10 HC H 0.060 +H15 28.787000656 47.819000244 50.495998383 R10 10 HC H 0.060 +C8 29.281999588 45.757999420 50.145999908 R10 10 CT C -0.120 +H16 29.686000824 45.606998444 51.125999451 R10 10 HC H 0.060 +H17 29.847999573 45.193000793 49.436000824 R10 10 HC H 0.060 +C9 27.813999176 45.292999268 50.118999481 R10 10 CT C -0.120 +H18 27.409999847 45.442001343 49.139999390 R10 10 HC H 0.060 +H19 27.247999191 45.858001709 50.830001831 R10 10 HC H 0.060 +C10 27.743000031 43.797000885 50.479999542 R10 10 CT C -0.180 +H20 28.146999359 43.645999908 51.459999084 R10 10 HC H 0.060 +H21 28.309000015 43.231998444 49.769001007 R10 10 HC H 0.060 +H22 26.722999573 43.473999023 50.460998535 R10 10 HC H 0.060 +C1 70.352996826 66.314002991 24.617000580 R11 11 CT C -0.180 +H1 70.296997070 66.897003174 23.722999573 R11 11 HC H 0.060 +H2 70.294998169 66.958000183 25.468999863 R11 11 HC H 0.060 +H3 71.279998779 65.779998779 24.635999680 R11 11 HC H 0.060 +C2 69.183998108 65.310997009 24.649999619 R11 11 CT C -0.120 +H4 69.241996765 64.666999817 23.798999786 R11 11 HC H 0.060 +H5 69.240997314 64.725997925 25.545000076 R11 11 HC H 0.060 +C3 67.849998474 66.080001831 24.622999191 R11 11 CT C -0.120 +H6 67.791999817 66.664001465 23.729000092 R11 11 HC H 0.060 +H7 67.791000366 66.723999023 25.475999832 R11 11 HC H 0.060 +C4 66.680000305 65.078002930 24.656999588 R11 11 CT C -0.120 +H8 66.736000061 64.492996216 25.552000046 R11 11 HC H 0.060 +H9 66.737998962 64.432998657 23.805000305 R11 11 HC H 0.060 +C5 65.345001221 65.846000671 24.629999161 R11 11 CT C -0.120 +H10 65.288002014 66.430000305 23.735000610 R11 11 HC H 0.060 +H11 65.287002563 66.490997314 25.481000900 R11 11 HC H 0.060 +C6 64.176002502 64.844001770 24.663000107 R11 11 CT C -0.120 +H12 64.232002258 64.259002686 25.556999207 R11 11 HC H 0.060 +H13 64.235000610 64.198997498 23.811000824 R11 11 HC H 0.060 +C7 62.841999054 65.611999512 24.635999680 R11 11 CT C -0.120 +H14 62.784999847 66.195999146 23.740999222 R11 11 HC H 0.060 +H15 62.784000397 66.257003784 25.486999512 R11 11 HC H 0.060 +C8 61.672000885 64.610000610 24.669000626 R11 11 CT C -0.120 +H16 61.729000092 64.025001526 25.562999725 R11 11 HC H 0.060 +H17 61.729999542 63.965999603 23.816999435 R11 11 HC H 0.060 +C9 60.338001251 65.378997803 24.642000198 R11 11 CT C -0.120 +H18 60.279998779 65.962997437 23.746999741 R11 11 HC H 0.060 +H19 60.278999329 66.023002625 25.493999481 R11 11 HC H 0.060 +C10 59.167999268 64.376998901 24.676000595 R11 11 CT C -0.180 +H20 59.223999023 63.791999817 25.569999695 R11 11 HC H 0.060 +H21 59.226001740 63.731998444 23.822999954 R11 11 HC H 0.060 +H22 58.241001129 64.911003113 24.656999588 R11 11 HC H 0.060 +C1 56.131999969 20.805000305 49.959999084 R12 12 CT C -0.180 +H1 56.470001221 19.933000565 49.441001892 R12 12 HC H 0.060 +H2 56.972999573 21.329000473 50.362998962 R12 12 HC H 0.060 +H3 55.477001190 20.516000748 50.755001068 R12 12 HC H 0.060 +C2 55.375999451 21.722999573 48.980998993 R12 12 CT C -0.120 +H4 54.534999847 21.198999405 48.577999115 R12 12 HC H 0.060 +H5 55.036998749 22.594999313 49.500000000 R12 12 HC H 0.060 +C3 56.318000793 22.139999390 47.837001801 R12 12 CT C -0.120 +H6 56.657001495 21.267999649 47.318000793 R12 12 HC H 0.060 +H7 57.159000397 22.665000916 48.241001129 R12 12 HC H 0.060 +C4 55.562999725 23.059000015 46.858001709 R12 12 CT C -0.120 +H8 55.222999573 23.930999756 47.376998901 R12 12 HC H 0.060 +H9 54.722000122 22.534000397 46.455001831 R12 12 HC H 0.060 +C5 56.505001068 23.475000381 45.714000702 R12 12 CT C -0.120 +H10 56.844001770 22.603000641 45.194999695 R12 12 HC H 0.060 +H11 57.346000671 23.999000549 46.117000580 R12 12 HC H 0.060 +C6 55.749000549 24.392999649 44.736000061 R12 12 CT C -0.120 +H12 55.409999847 25.266000748 45.254001617 R12 12 HC H 0.060 +H13 54.908000946 23.868999481 44.332000732 R12 12 HC H 0.060 +C7 56.691001892 24.809999466 43.590999603 R12 12 CT C -0.120 +H14 57.028999329 23.937999725 43.071998596 R12 12 HC H 0.060 +H15 57.532001495 25.333999634 43.993999481 R12 12 HC H 0.060 +C8 55.935001373 25.728000641 42.611999512 R12 12 CT C -0.120 +H16 55.596000671 26.600999832 43.131000519 R12 12 HC H 0.060 +H17 55.094001770 25.204000473 42.208999634 R12 12 HC H 0.060 +C9 56.877998352 26.145000458 41.467998505 R12 12 CT C -0.120 +H18 57.215999603 25.273000717 40.949001312 R12 12 HC H 0.060 +H19 57.719001770 26.670000076 41.870998383 R12 12 HC H 0.060 +C10 56.122001648 27.063999176 40.488998413 R12 12 CT C -0.180 +H20 55.783000946 27.936000824 41.007999420 R12 12 HC H 0.060 +H21 55.280998230 26.538999557 40.084999084 R12 12 HC H 0.060 +H22 56.777000427 27.353000641 39.694000244 R12 12 HC H 0.060 +C1 49.430999756 37.528999329 75.371002197 R13 13 CT C -0.180 +H1 49.006999969 37.609001160 76.349998474 R13 13 HC H 0.060 +H2 48.668998718 37.687000275 74.638000488 R13 13 HC H 0.060 +H3 49.851001740 36.553001404 75.245002747 R13 13 HC H 0.060 +C2 50.535999298 38.588001251 75.200996399 R13 13 CT C -0.120 +H4 51.298000336 38.430000305 75.934997559 R13 13 HC H 0.060 +H5 50.960998535 38.506999969 74.222000122 R13 13 HC H 0.060 +C3 49.930999756 39.993000031 75.384002686 R13 13 CT C -0.120 +H6 49.506999969 40.074001312 76.361999512 R13 13 HC H 0.060 +H7 49.168998718 40.151000977 74.649002075 R13 13 HC H 0.060 +C4 51.034999847 41.053001404 75.211997986 R13 13 CT C -0.120 +H8 51.459999084 40.972000122 74.234001160 R13 13 HC H 0.060 +H9 51.798000336 40.895000458 75.946998596 R13 13 HC H 0.060 +C5 50.430999756 42.458000183 75.394996643 R13 13 CT C -0.120 +H10 50.006999969 42.539001465 76.373001099 R13 13 HC H 0.060 +H11 49.668998718 42.616001129 74.661003113 R13 13 HC H 0.060 +C6 51.535999298 43.516998291 75.224998474 R13 13 CT C -0.120 +H12 51.959999084 43.437000275 74.246002197 R13 13 HC H 0.060 +H13 52.298000336 43.359001160 75.958000183 R13 13 HC H 0.060 +C7 50.930999756 44.922000885 75.406997681 R13 13 CT C -0.120 +H14 50.506999969 45.002998352 76.386001587 R13 13 HC H 0.060 +H15 50.168998718 45.080001831 74.672996521 R13 13 HC H 0.060 +C8 52.035999298 45.981998444 75.236999512 R13 13 CT C -0.120 +H16 52.460998535 45.901000977 74.258003235 R13 13 HC H 0.060 +H17 52.798000336 45.824001312 75.971000671 R13 13 HC H 0.060 +C9 51.430999756 47.387001038 75.418998718 R13 13 CT C -0.120 +H18 51.006999969 47.467998505 76.398002625 R13 13 HC H 0.060 +H19 50.668998718 47.544998169 74.684997559 R13 13 HC H 0.060 +C10 52.534999847 48.446998596 75.248001099 R13 13 CT C -0.180 +H20 52.959999084 48.366001129 74.268997192 R13 13 HC H 0.060 +H21 53.298000336 48.289001465 75.983001709 R13 13 HC H 0.060 +H22 52.115001678 49.423000336 75.375000000 R13 13 HC H 0.060 +C1 12.800000191 32.312000275 41.147998810 R14 14 CT C -0.180 +H1 12.821000099 33.001998901 40.331001282 R14 14 HC H 0.060 +H2 13.067000389 32.819999695 42.050998688 R14 14 HC H 0.060 +H3 13.496999741 31.520999908 40.965000153 R14 14 HC H 0.060 +C2 11.383000374 31.724000931 41.287998199 R14 14 CT C -0.120 +H4 11.116999626 31.216999054 40.384998322 R14 14 HC H 0.060 +H5 11.362000465 31.033000946 42.104999542 R14 14 HC H 0.060 +C3 10.380000114 32.862998962 41.551998138 R14 14 CT C -0.120 +H6 10.401000023 33.553001404 40.735000610 R14 14 HC H 0.060 +H7 10.647000313 33.369998932 42.456001282 R14 14 HC H 0.060 +C4 8.963000298 32.276000977 41.693000793 R14 14 CT C -0.120 +H8 8.942000389 31.584999084 42.509998322 R14 14 HC H 0.060 +H9 8.696999550 31.767999649 40.789001465 R14 14 HC H 0.060 +C5 7.960000038 33.414001465 41.957000732 R14 14 CT C -0.120 +H10 7.980000019 34.104999542 41.139999390 R14 14 HC H 0.060 +H11 8.227000237 33.922000885 42.860000610 R14 14 HC H 0.060 +C6 6.543000221 32.826999664 42.097000122 R14 14 CT C -0.120 +H12 6.521999836 32.137001038 42.914001465 R14 14 HC H 0.060 +H13 6.276999950 32.319000244 41.194000244 R14 14 HC H 0.060 +C7 5.539999962 33.965000153 42.361000061 R14 14 CT C -0.120 +H14 5.560999870 34.655998230 41.543998718 R14 14 HC H 0.060 +H15 5.807000160 34.472999573 43.263999939 R14 14 HC H 0.060 +C8 4.123000145 33.379001617 42.500999451 R14 14 CT C -0.120 +H16 4.102000237 32.687999725 43.318000793 R14 14 HC H 0.060 +H17 3.857000113 32.870998383 41.597999573 R14 14 HC H 0.060 +C9 3.119999886 34.516998291 42.764999390 R14 14 CT C -0.120 +H18 3.140000105 35.207000732 41.948001862 R14 14 HC H 0.060 +H19 3.387000084 35.025001526 43.668998718 R14 14 HC H 0.060 +C10 1.702999949 33.930000305 42.905998230 R14 14 CT C -0.180 +H20 1.682000041 33.238998413 43.722999573 R14 14 HC H 0.060 +H21 1.435999990 33.423000336 42.001998901 R14 14 HC H 0.060 +H22 1.006000042 34.721000671 43.090000153 R14 14 HC H 0.060 +C1 47.393001556 45.785999298 31.452999115 R15 15 CT C -0.180 +H1 46.657001495 45.712001801 32.224998474 R15 15 HC H 0.060 +H2 47.425998688 46.790000916 31.084999084 R15 15 HC H 0.060 +H3 47.138000488 45.122001648 30.653999329 R15 15 HC H 0.060 +C2 48.771999359 45.401000977 32.020000458 R15 15 CT C -0.120 +H4 48.738998413 44.396999359 32.387001038 R15 15 HC H 0.060 +H5 49.508998871 45.473999023 31.246999741 R15 15 HC H 0.060 +C3 49.138999939 46.358001709 33.169998169 R15 15 CT C -0.120 +H6 48.402999878 46.284000397 33.943000793 R15 15 HC H 0.060 +H7 49.172000885 47.361999512 32.801998138 R15 15 HC H 0.060 +C4 50.519001007 45.973999023 33.736999512 R15 15 CT C -0.120 +H8 51.255001068 46.047000885 32.964000702 R15 15 HC H 0.060 +H9 50.485000610 44.970001221 34.104999542 R15 15 HC H 0.060 +C5 50.884998322 46.930000305 34.887001038 R15 15 CT C -0.120 +H10 50.148998260 46.856998444 35.659999847 R15 15 HC H 0.060 +H11 50.917999268 47.933998108 34.519001007 R15 15 HC H 0.060 +C6 52.263999939 46.544998169 35.452999115 R15 15 CT C -0.120 +H12 53.000999451 46.618999481 34.680999756 R15 15 HC H 0.060 +H13 52.230998993 45.541999817 35.820999146 R15 15 HC H 0.060 +C7 52.631000519 47.501998901 36.604000092 R15 15 CT C -0.120 +H14 51.895000458 47.429000854 37.376998901 R15 15 HC H 0.060 +H15 52.662998199 48.506000519 36.236000061 R15 15 HC H 0.060 +C8 54.009998322 47.118000031 37.171001434 R15 15 CT C -0.120 +H16 54.747001648 47.189998627 36.397998810 R15 15 HC H 0.060 +H17 53.977001190 46.113998413 37.539001465 R15 15 HC H 0.060 +C9 54.376998901 48.074001312 38.320999146 R15 15 CT C -0.120 +H18 53.640998840 48.000999451 39.094001770 R15 15 HC H 0.060 +H19 54.409999847 49.077999115 37.952999115 R15 15 HC H 0.060 +C10 55.756999969 47.689998627 38.888000488 R15 15 CT C -0.180 +H20 56.493000031 47.763000488 38.115001678 R15 15 HC H 0.060 +H21 55.722999573 46.686000824 39.256000519 R15 15 HC H 0.060 +H22 56.011001587 48.354999542 39.687000275 R15 15 HC H 0.060 +C1 58.506000519 18.975000381 14.218999863 R16 16 CT C -0.180 +H1 59.082000732 19.497999191 14.953000069 R16 16 HC H 0.060 +H2 58.683998108 19.402000427 13.253999710 R16 16 HC H 0.060 +H3 57.466999054 19.054000854 14.458000183 R16 16 HC H 0.060 +C2 58.917999268 17.490999222 14.206999779 R16 16 CT C -0.120 +H4 58.740001678 17.063999176 15.170999527 R16 16 HC H 0.060 +H5 58.340999603 16.965999603 13.472999573 R16 16 HC H 0.060 +C3 60.414001465 17.375999451 13.862000465 R16 16 CT C -0.120 +H6 60.991001129 17.899999619 14.595999718 R16 16 HC H 0.060 +H7 60.590999603 17.802999496 12.895999908 R16 16 HC H 0.060 +C4 60.826000214 15.892000198 13.848999977 R16 16 CT C -0.120 +H8 60.250000000 15.368000031 13.114999771 R16 16 HC H 0.060 +H9 60.648998260 15.465000153 14.814000130 R16 16 HC H 0.060 +C5 62.323001862 15.777999878 13.503999710 R16 16 CT C -0.120 +H10 62.898998260 16.301000595 14.237999916 R16 16 HC H 0.060 +H11 62.500000000 16.204999924 12.538999557 R16 16 HC H 0.060 +C6 62.734001160 14.293999672 13.491999626 R16 16 CT C -0.120 +H12 62.159000397 13.769000053 12.758000374 R16 16 HC H 0.060 +H13 62.556999207 13.866999626 14.456999779 R16 16 HC H 0.060 +C7 64.231002808 14.178999901 13.147000313 R16 16 CT C -0.120 +H14 64.806999207 14.703000069 13.880999565 R16 16 HC H 0.060 +H15 64.407997131 14.607000351 12.182999611 R16 16 HC H 0.060 +C8 64.642997742 12.694999695 13.135000229 R16 16 CT C -0.120 +H16 64.066001892 12.170999527 12.402000427 R16 16 HC H 0.060 +H17 64.464996338 12.267999649 14.100000381 R16 16 HC H 0.060 +C9 66.138999939 12.581000328 12.789999962 R16 16 CT C -0.120 +H18 66.716003418 13.104000092 13.524000168 R16 16 HC H 0.060 +H19 66.316001892 13.008000374 11.824999809 R16 16 HC H 0.060 +C10 66.551002502 11.097000122 12.777000427 R16 16 CT C -0.180 +H20 65.974998474 10.571999550 12.043999672 R16 16 HC H 0.060 +H21 66.374000549 10.670000076 13.743000031 R16 16 HC H 0.060 +H22 67.591003418 11.017000198 12.538000107 R16 16 HC H 0.060 +C1 35.495998383 25.128000259 38.900001526 R17 17 CT C -0.180 +H1 35.126998901 24.774000168 39.839000702 R17 17 HC H 0.060 +H2 34.724998474 25.055999756 38.161998749 R17 17 HC H 0.060 +H3 36.333000183 24.533000946 38.598999023 R17 17 HC H 0.060 +C2 35.936000824 26.597000122 39.041999817 R17 17 CT C -0.120 +H4 36.708000183 26.669000626 39.778999329 R17 17 HC H 0.060 +H5 36.306999207 26.951000214 38.102001190 R17 17 HC H 0.060 +C3 34.731998444 27.452999115 39.473999023 R17 17 CT C -0.120 +H6 34.361000061 27.100000381 40.412998199 R17 17 HC H 0.060 +H7 33.959999084 27.381999969 38.735000610 R17 17 HC H 0.060 +C4 35.171001434 28.923000336 39.615001678 R17 17 CT C -0.120 +H8 35.541999817 29.277000427 38.675998688 R17 17 HC H 0.060 +H9 35.942001343 28.995000839 40.353000641 R17 17 HC H 0.060 +C5 33.965999603 29.780000687 40.047000885 R17 17 CT C -0.120 +H10 33.596000671 29.426000595 40.986000061 R17 17 HC H 0.060 +H11 33.194000244 29.708000183 39.310001373 R17 17 HC H 0.060 +C6 34.405998230 31.249000549 40.188999176 R17 17 CT C -0.120 +H12 34.776000977 31.603000641 39.250000000 R17 17 HC H 0.060 +H13 35.176998138 31.319999695 40.926998138 R17 17 HC H 0.060 +C7 33.201000214 32.104999542 40.620998383 R17 17 CT C -0.120 +H14 32.831001282 31.752000809 41.560001373 R17 17 HC H 0.060 +H15 32.430000305 32.033000946 39.883998871 R17 17 HC H 0.060 +C8 33.640998840 33.575000763 40.763000488 R17 17 CT C -0.120 +H16 34.012001038 33.929000854 39.824001312 R17 17 HC H 0.060 +H17 34.411998749 33.645999908 41.500999451 R17 17 HC H 0.060 +C9 32.436000824 34.430999756 41.194999695 R17 17 CT C -0.120 +H18 32.064998627 34.077999115 42.134998322 R17 17 HC H 0.060 +H19 31.663999557 34.360000610 40.457000732 R17 17 HC H 0.060 +C10 32.875000000 35.901000977 41.337001801 R17 17 CT C -0.180 +H20 33.245998383 36.255001068 40.396999359 R17 17 HC H 0.060 +H21 33.646999359 35.972000122 42.075000763 R17 17 HC H 0.060 +H22 32.037998199 36.495998383 41.637001038 R17 17 HC H 0.060 +C1 18.290000916 20.462999344 36.216999054 R18 18 CT C -0.180 +H1 18.412000656 19.607999802 36.847999573 R18 18 HC H 0.060 +H2 17.256000519 20.583000183 35.974998474 R18 18 HC H 0.060 +H3 18.854000092 20.325000763 35.318000793 R18 18 HC H 0.060 +C2 18.795999527 21.718999863 36.951999664 R18 18 CT C -0.120 +H4 19.829999924 21.597999573 37.194000244 R18 18 HC H 0.060 +H5 18.674999237 22.573999405 36.319999695 R18 18 HC H 0.060 +C3 17.983999252 21.916999817 38.244998932 R18 18 CT C -0.120 +H6 18.106000900 21.062000275 38.876998901 R18 18 HC H 0.060 +H7 16.948999405 22.038000107 38.001998901 R18 18 HC H 0.060 +C4 18.489000320 23.173999786 38.979999542 R18 18 CT C -0.120 +H8 18.368000031 24.028999329 38.347999573 R18 18 HC H 0.060 +H9 19.524000168 23.052000046 39.222999573 R18 18 HC H 0.060 +C5 17.677000046 23.371999741 40.273998260 R18 18 CT C -0.120 +H10 17.798000336 22.517000198 40.905998230 R18 18 HC H 0.060 +H11 16.642000198 23.493000031 40.030998230 R18 18 HC H 0.060 +C6 18.181999207 24.628000259 41.007999420 R18 18 CT C -0.120 +H12 18.061000824 25.483999252 40.376998901 R18 18 HC H 0.060 +H13 19.216999054 24.506999969 41.250999451 R18 18 HC H 0.060 +C7 17.371000290 24.826000214 42.301998138 R18 18 CT C -0.120 +H14 17.492000580 23.972000122 42.933998108 R18 18 HC H 0.060 +H15 16.336000443 24.947000504 42.058998108 R18 18 HC H 0.060 +C8 17.875999451 26.082000732 43.036998749 R18 18 CT C -0.120 +H16 17.754999161 26.937999725 42.404998779 R18 18 HC H 0.060 +H17 18.910999298 25.961999893 43.279998779 R18 18 HC H 0.060 +C9 17.065000534 26.281000137 44.331001282 R18 18 CT C -0.120 +H18 17.186000824 25.426000595 44.963001251 R18 18 HC H 0.060 +H19 16.028999329 26.402000427 44.088001251 R18 18 HC H 0.060 +C10 17.569000244 27.538000107 45.064998627 R18 18 CT C -0.180 +H20 17.447999954 28.392999649 44.433998108 R18 18 HC H 0.060 +H21 18.604000092 27.416000366 45.308998108 R18 18 HC H 0.060 +H22 17.004999161 27.674999237 45.964000702 R18 18 HC H 0.060 +C1 26.207000732 12.336999893 71.440002441 R19 19 CT C -0.180 +H1 26.041999817 13.352999687 71.148002625 R19 19 HC H 0.060 +H2 25.445999146 12.034000397 72.126998901 R19 19 HC H 0.060 +H3 27.165000916 12.251999855 71.907997131 R19 19 HC H 0.060 +C2 26.163000107 11.432000160 70.194000244 R19 19 CT C -0.120 +H4 26.923999786 11.734000206 69.505996704 R19 19 HC H 0.060 +H5 26.329000473 10.416000366 70.486000061 R19 19 HC H 0.060 +C3 24.784000397 11.553999901 69.519996643 R19 19 CT C -0.120 +H6 24.618000031 12.569000244 69.227996826 R19 19 HC H 0.060 +H7 24.021999359 11.250000000 70.208999634 R19 19 HC H 0.060 +C4 24.739000320 10.647999763 68.275001526 R19 19 CT C -0.120 +H8 24.905000687 9.631999969 68.567001343 R19 19 HC H 0.060 +H9 25.500000000 10.951000214 67.586997986 R19 19 HC H 0.060 +C5 23.358999252 10.770000458 67.600997925 R19 19 CT C -0.120 +H10 23.193000793 11.784999847 67.308998108 R19 19 HC H 0.060 +H11 22.597999573 10.467000008 68.289001465 R19 19 HC H 0.060 +C6 23.315999985 9.864999771 66.356002808 R19 19 CT C -0.120 +H12 23.481000900 8.847999573 66.647003174 R19 19 HC H 0.060 +H13 24.076999664 10.166999817 65.667999268 R19 19 HC H 0.060 +C7 21.936000824 9.986000061 65.681999207 R19 19 CT C -0.120 +H14 21.770000458 11.001999855 65.389999390 R19 19 HC H 0.060 +H15 21.174999237 9.684000015 66.370002747 R19 19 HC H 0.060 +C8 21.892000198 9.081000328 64.435997009 R19 19 CT C -0.120 +H16 22.058000565 8.064999580 64.727996826 R19 19 HC H 0.060 +H17 22.652999878 9.383999825 63.749000549 R19 19 HC H 0.060 +C9 20.511999130 9.203000069 63.763000488 R19 19 CT C -0.120 +H18 20.346000671 10.218999863 63.471000671 R19 19 HC H 0.060 +H19 19.750999451 8.899999619 64.450996399 R19 19 HC H 0.060 +C10 20.466999054 8.296999931 62.516998291 R19 19 CT C -0.180 +H20 20.634000778 7.281000137 62.808998108 R19 19 HC H 0.060 +H21 21.229000092 8.600999832 61.828998566 R19 19 HC H 0.060 +H22 19.509000778 8.381999969 62.048999786 R19 19 HC H 0.060 +C1 77.057998657 61.977001190 18.500999451 R20 20 CT C -0.180 +H1 77.374000549 60.978000641 18.287000656 R20 20 HC H 0.060 +H2 77.679000854 62.668998718 17.971000671 R20 20 HC H 0.060 +H3 77.138999939 62.159000397 19.552000046 R20 20 HC H 0.060 +C2 75.594001770 62.159000397 18.059999466 R20 20 CT C -0.120 +H4 74.972999573 61.466999054 18.590000153 R20 20 HC H 0.060 +H5 75.277999878 63.158000946 18.274999619 R20 20 HC H 0.060 +C3 75.477996826 61.896999359 16.547000885 R20 20 CT C -0.120 +H6 75.793998718 60.897998810 16.332000732 R20 20 HC H 0.060 +H7 76.098999023 62.590000153 16.017000198 R20 20 HC H 0.060 +C4 74.013999939 62.080001831 16.104999542 R20 20 CT C -0.120 +H8 73.697998047 63.078998566 16.319000244 R20 20 HC H 0.060 +H9 73.392997742 61.387001038 16.635000229 R20 20 HC H 0.060 +C5 73.898002625 61.818000793 14.590999603 R20 20 CT C -0.120 +H10 74.213996887 60.819000244 14.376999855 R20 20 HC H 0.060 +H11 74.518997192 62.509998322 14.060999870 R20 20 HC H 0.060 +C6 72.433998108 62.000000000 14.149999619 R20 20 CT C -0.120 +H12 72.117996216 62.999000549 14.364000320 R20 20 HC H 0.060 +H13 71.813003540 61.307998657 14.680000305 R20 20 HC H 0.060 +C7 72.318000793 61.737998962 12.637000084 R20 20 CT C -0.120 +H14 72.634002686 60.738998413 12.421999931 R20 20 HC H 0.060 +H15 72.939002991 62.430000305 12.107000351 R20 20 HC H 0.060 +C8 70.853996277 61.919998169 12.194999695 R20 20 CT C -0.120 +H16 70.537002563 62.918998718 12.409999847 R20 20 HC H 0.060 +H17 70.233001709 61.228000641 12.725000381 R20 20 HC H 0.060 +C9 70.737998962 61.659000397 10.682000160 R20 20 CT C -0.120 +H18 71.053001404 60.659000397 10.467000008 R20 20 HC H 0.060 +H19 71.359001160 62.351001740 10.152000427 R20 20 HC H 0.060 +C10 69.274002075 61.840999603 10.239999771 R20 20 CT C -0.180 +H20 68.957000732 62.840000153 10.454999924 R20 20 HC H 0.060 +H21 68.652999878 61.147998810 10.770000458 R20 20 HC H 0.060 +H22 69.193000793 61.659000397 9.187999725 R20 20 HC H 0.060 +C1 62.293998718 50.951999664 18.778999329 R21 21 CT C -0.180 +H1 62.948001862 51.629001617 19.285999298 R21 21 HC H 0.060 +H2 62.224998474 51.226001740 17.747999191 R21 21 HC H 0.060 +H3 61.321998596 50.993999481 19.225000381 R21 21 HC H 0.060 +C2 62.847999573 49.520000458 18.895000458 R21 21 CT C -0.120 +H4 62.916999817 49.245998383 19.926000595 R21 21 HC H 0.060 +H5 62.194000244 48.840999603 18.388999939 R21 21 HC H 0.060 +C3 64.247001648 49.458999634 18.253000259 R21 21 CT C -0.120 +H6 64.902000427 50.136001587 18.760000229 R21 21 HC H 0.060 +H7 64.178001404 49.731998444 17.221000671 R21 21 HC H 0.060 +C4 64.802001953 48.026000977 18.368000031 R21 21 CT C -0.120 +H8 64.148002625 47.347999573 17.861000061 R21 21 HC H 0.060 +H9 64.871002197 47.751998901 19.399999619 R21 21 HC H 0.060 +C5 66.200996399 47.965000153 17.725999832 R21 21 CT C -0.120 +H10 66.856002808 48.643001556 18.232000351 R21 21 HC H 0.060 +H11 66.133003235 48.238998413 16.694000244 R21 21 HC H 0.060 +C6 66.755996704 46.533000946 17.841999054 R21 21 CT C -0.120 +H12 66.101997375 45.854999542 17.334999084 R21 21 HC H 0.060 +H13 66.823997498 46.258998871 18.872999191 R21 21 HC H 0.060 +C7 68.153999329 46.472000122 17.200000763 R21 21 CT C -0.120 +H14 68.808998108 47.148998260 17.707000732 R21 21 HC H 0.060 +H15 68.085998535 46.745998383 16.167999268 R21 21 HC H 0.060 +C8 68.709999084 45.040000916 17.315000534 R21 21 CT C -0.120 +H16 68.055000305 44.361000061 16.809000015 R21 21 HC H 0.060 +H17 68.777999878 44.765998840 18.347000122 R21 21 HC H 0.060 +C9 70.109001160 44.979000092 16.673999786 R21 21 CT C -0.120 +H18 70.763999939 45.655998230 17.180000305 R21 21 HC H 0.060 +H19 70.040000916 45.251998901 15.640999794 R21 21 HC H 0.060 +C10 70.664001465 43.546001434 16.788000107 R21 21 CT C -0.180 +H20 70.009002686 42.868000031 16.281999588 R21 21 HC H 0.060 +H21 70.733001709 43.272998810 17.819999695 R21 21 HC H 0.060 +H22 71.636001587 43.504001617 16.341999054 R21 21 HC H 0.060 +C1 29.871999741 4.197999954 39.465000153 R22 22 CT C -0.180 +H1 30.198999405 4.047999859 40.472000122 R22 22 HC H 0.060 +H2 28.843999863 3.917000055 39.376998901 R22 22 HC H 0.060 +H3 30.464000702 3.598000050 38.805999756 R22 22 HC H 0.060 +C2 30.033000946 5.683000088 39.089000702 R22 22 CT C -0.120 +H4 31.061000824 5.964000225 39.175998688 R22 22 HC H 0.060 +H5 29.707000732 5.833000183 38.080001831 R22 22 HC H 0.060 +C3 29.181999207 6.546999931 40.037998199 R22 22 CT C -0.120 +H6 29.507999420 6.397999763 41.044998169 R22 22 HC H 0.060 +H7 28.152000427 6.265999794 39.949001312 R22 22 HC H 0.060 +C4 29.340999603 8.031999588 39.660999298 R22 22 CT C -0.120 +H8 29.014999390 8.182000160 38.652999878 R22 22 HC H 0.060 +H9 30.370000839 8.312999725 39.750000000 R22 22 HC H 0.060 +C5 28.489000320 8.895999908 40.610000610 R22 22 CT C -0.120 +H10 28.815999985 8.746999741 41.618000031 R22 22 HC H 0.060 +H11 27.461000443 8.614999771 40.521999359 R22 22 HC H 0.060 +C6 28.649999619 10.380999565 40.234001160 R22 22 CT C -0.120 +H12 28.323999405 10.531999588 39.226001740 R22 22 HC H 0.060 +H13 29.677999496 10.661999702 40.320999146 R22 22 HC H 0.060 +C7 27.798999786 11.244999886 41.181999207 R22 22 CT C -0.120 +H14 28.125000000 11.095999718 42.189998627 R22 22 HC H 0.060 +H15 26.770000458 10.963999748 41.095001221 R22 22 HC H 0.060 +C8 27.958999634 12.729999542 40.806999207 R22 22 CT C -0.120 +H16 27.632999420 12.880000114 39.798000336 R22 22 HC H 0.060 +H17 28.986999512 13.010999680 40.894001007 R22 22 HC H 0.060 +C9 27.107000351 13.593999863 41.756000519 R22 22 CT C -0.120 +H18 27.434000015 13.444999695 42.763000488 R22 22 HC H 0.060 +H19 26.077999115 13.312999725 41.666999817 R22 22 HC H 0.060 +C10 27.267000198 15.079999924 41.379001617 R22 22 CT C -0.180 +H20 26.940999985 15.229999542 40.370998383 R22 22 HC H 0.060 +H21 28.295999527 15.361000061 41.467998505 R22 22 HC H 0.060 +H22 26.674999237 15.680000305 42.039001465 R22 22 HC H 0.060 +C1 24.801000595 49.486999512 50.818000793 R23 23 CT C -0.180 +H1 23.951999664 50.083999634 50.558998108 R23 23 HC H 0.060 +H2 24.725000381 49.180999756 51.840000153 R23 23 HC H 0.060 +H3 25.694000244 50.062000275 50.683998108 R23 23 HC H 0.060 +C2 24.850999832 48.243000031 49.911998749 R23 23 CT C -0.120 +H4 24.927999496 48.549999237 48.889999390 R23 23 HC H 0.060 +H5 25.701999664 47.646999359 50.169998169 R23 23 HC H 0.060 +C3 23.565999985 47.416999817 50.104999542 R23 23 CT C -0.120 +H6 22.715999603 48.012001038 49.846000671 R23 23 HC H 0.060 +H7 23.489999771 47.110000610 51.127998352 R23 23 HC H 0.060 +C4 23.615999222 46.172000885 49.200000763 R23 23 CT C -0.120 +H8 24.465999603 45.575000763 49.458000183 R23 23 HC H 0.060 +H9 23.691999435 46.478000641 48.176998138 R23 23 HC H 0.060 +C5 22.330999374 45.345001221 49.393001556 R23 23 CT C -0.120 +H10 21.481000900 45.939998627 49.133998871 R23 23 HC H 0.060 +H11 22.253999710 45.039001465 50.415000916 R23 23 HC H 0.060 +C6 22.381000519 44.101001740 48.486999512 R23 23 CT C -0.120 +H12 23.229999542 43.504001617 48.744998932 R23 23 HC H 0.060 +H13 22.457000732 44.407001495 47.465000153 R23 23 HC H 0.060 +C7 21.096000671 43.273998260 48.680000305 R23 23 CT C -0.120 +H14 20.246000290 43.869998932 48.421001434 R23 23 HC H 0.060 +H15 21.018999100 42.967998505 49.701999664 R23 23 HC H 0.060 +C8 21.145000458 42.028999329 47.773998260 R23 23 CT C -0.120 +H16 21.995000839 41.432998657 48.032001495 R23 23 HC H 0.060 +H17 21.222000122 42.334999084 46.751998901 R23 23 HC H 0.060 +C9 19.860000610 41.202999115 47.966999054 R23 23 CT C -0.120 +H18 19.010000229 41.798000336 47.708999634 R23 23 HC H 0.060 +H19 19.784000397 40.895999908 48.990001678 R23 23 HC H 0.060 +C10 19.909999847 39.958000183 47.062000275 R23 23 CT C -0.180 +H20 20.760000229 39.361000061 47.319999695 R23 23 HC H 0.060 +H21 19.986000061 40.263999939 46.039001465 R23 23 HC H 0.060 +H22 19.017000198 39.382999420 47.195999146 R23 23 HC H 0.060 +C1 14.206000328 25.896999359 58.310001373 R24 24 CT C -0.180 +H1 14.444000244 26.542999268 57.491001129 R24 24 HC H 0.060 +H2 15.043999672 25.267000198 58.522998810 R24 24 HC H 0.060 +H3 13.362000465 25.291999817 58.053001404 R24 24 HC H 0.060 +C2 13.871000290 26.745000839 59.550998688 R24 24 CT C -0.120 +H4 13.032999992 27.374000549 59.337001801 R24 24 HC H 0.060 +H5 13.631999969 26.099000931 60.369998932 R24 24 HC H 0.060 +C3 15.086000443 27.614999771 59.921001434 R24 24 CT C -0.120 +H6 15.324999809 28.260999680 59.102001190 R24 24 HC H 0.060 +H7 15.923999786 26.985000610 60.134998322 R24 24 HC H 0.060 +C4 14.751999855 28.461999893 61.162998199 R24 24 CT C -0.120 +H8 14.512999535 27.816999435 61.981998444 R24 24 HC H 0.060 +H9 13.913999557 29.093000412 60.949001312 R24 24 HC H 0.060 +C5 15.967000008 29.333000183 61.533000946 R24 24 CT C -0.120 +H10 16.205999374 29.979000092 60.714000702 R24 24 HC H 0.060 +H11 16.805000305 28.702999115 61.745998383 R24 24 HC H 0.060 +C6 15.631999969 30.180000305 62.773998260 R24 24 CT C -0.120 +H12 15.394000053 29.534999847 63.594001770 R24 24 HC H 0.060 +H13 14.793999672 30.809999466 62.561000824 R24 24 HC H 0.060 +C7 16.847000122 31.051000595 63.144001007 R24 24 CT C -0.120 +H14 17.086000443 31.697000504 62.326000214 R24 24 HC H 0.060 +H15 17.684999466 30.420999527 63.358001709 R24 24 HC H 0.060 +C8 16.513000488 31.899000168 64.386001587 R24 24 CT C -0.120 +H16 16.274000168 31.253000259 65.205001831 R24 24 HC H 0.060 +H17 15.675000191 32.527999878 64.171997070 R24 24 HC H 0.060 +C9 17.728000641 32.769001007 64.755996704 R24 24 CT C -0.120 +H18 17.966999054 33.415000916 63.937000275 R24 24 HC H 0.060 +H19 18.565999985 32.138999939 64.970001221 R24 24 HC H 0.060 +C10 17.393999100 33.616001129 65.998001099 R24 24 CT C -0.180 +H20 17.155000687 32.971000671 66.817001343 R24 24 HC H 0.060 +H21 16.555999756 34.247001648 65.783996582 R24 24 HC H 0.060 +H22 18.238000870 34.221000671 66.254997253 R24 24 HC H 0.060 +C1 17.593000412 59.095001221 17.127000809 R25 25 CT C -0.180 +H1 18.533000946 58.743999481 17.495000839 R25 25 HC H 0.060 +H2 17.732000351 59.554000854 16.170999527 R25 25 HC H 0.060 +H3 17.187999725 59.812000275 17.809999466 R25 25 HC H 0.060 +C2 16.618999481 57.909999847 16.990999222 R25 25 CT C -0.120 +H4 16.479999542 57.451000214 17.947000504 R25 25 HC H 0.060 +H5 15.678000450 58.261001587 16.622999191 R25 25 HC H 0.060 +C3 17.201999664 56.877998352 16.006999969 R25 25 CT C -0.120 +H6 18.142999649 56.526000977 16.375000000 R25 25 HC H 0.060 +H7 17.340999603 57.337001801 15.050000191 R25 25 HC H 0.060 +C4 16.228000641 55.693000793 15.869999886 R25 25 CT C -0.120 +H8 15.286000252 56.043998718 15.501999855 R25 25 HC H 0.060 +H9 16.089000702 55.234001160 16.826999664 R25 25 HC H 0.060 +C5 16.811000824 54.660999298 14.885000229 R25 25 CT C -0.120 +H10 17.750999451 54.308998108 15.253000259 R25 25 HC H 0.060 +H11 16.950000763 55.119998932 13.928999901 R25 25 HC H 0.060 +C6 15.836999893 53.476001740 14.750000000 R25 25 CT C -0.120 +H12 14.895999908 53.826999664 14.380999565 R25 25 HC H 0.060 +H13 15.696999550 53.016998291 15.706000328 R25 25 HC H 0.060 +C7 16.419000626 52.444000244 13.765000343 R25 25 CT C -0.120 +H14 17.360000610 52.091999054 14.133000374 R25 25 HC H 0.060 +H15 16.559000015 52.902999878 12.809000015 R25 25 HC H 0.060 +C8 15.446000099 51.257999420 13.628999710 R25 25 CT C -0.120 +H16 14.503999710 51.610000610 13.260999680 R25 25 HC H 0.060 +H17 15.305999756 50.799999237 14.585000038 R25 25 HC H 0.060 +C9 16.028999329 50.227001190 12.645000458 R25 25 CT C -0.120 +H18 16.968999863 49.875000000 13.012999535 R25 25 HC H 0.060 +H19 16.167999268 50.686000824 11.687999725 R25 25 HC H 0.060 +C10 15.055000305 49.041000366 12.508000374 R25 25 CT C -0.180 +H20 14.112999916 49.393001556 12.140000343 R25 25 HC H 0.060 +H21 14.916000366 48.582000732 13.465000153 R25 25 HC H 0.060 +H22 15.460000038 48.325000763 11.824000359 R25 25 HC H 0.060 +C1 63.777000427 12.418999672 37.283000946 R26 26 CT C -0.180 +H1 64.347999573 13.041000366 36.625999451 R26 26 HC H 0.060 +H2 63.953998566 12.711999893 38.296001434 R26 26 HC H 0.060 +H3 64.069999695 11.397999763 37.151000977 R26 26 HC H 0.060 +C2 62.278999329 12.567999840 36.958000183 R26 26 CT C -0.120 +H4 62.103000641 12.274999619 35.944999695 R26 26 HC H 0.060 +H5 61.708000183 11.944999695 37.613998413 R26 26 HC H 0.060 +C3 61.858001709 14.036999702 37.147998810 R26 26 CT C -0.120 +H6 62.429000854 14.659999847 36.492000580 R26 26 HC H 0.060 +H7 62.034999847 14.331000328 38.162998199 R26 26 HC H 0.060 +C4 60.360000610 14.187999725 36.825000763 R26 26 CT C -0.120 +H8 59.787998199 13.564999580 37.480998993 R26 26 HC H 0.060 +H9 60.182998657 13.894000053 35.811000824 R26 26 HC H 0.060 +C5 59.937999725 15.656999588 37.014999390 R26 26 CT C -0.120 +H10 60.508998871 16.278999329 36.359001160 R26 26 HC H 0.060 +H11 60.115001678 15.949999809 38.027999878 R26 26 HC H 0.060 +C6 58.439998627 15.805999756 36.691001892 R26 26 CT C -0.120 +H12 57.868000031 15.184000015 37.347000122 R26 26 HC H 0.060 +H13 58.263000488 15.512999535 35.676998138 R26 26 HC H 0.060 +C7 58.019001007 17.274999619 36.881000519 R26 26 CT C -0.120 +H14 58.589000702 17.898000717 36.223999023 R26 26 HC H 0.060 +H15 58.195999146 17.569000244 37.894001007 R26 26 HC H 0.060 +C8 56.520999908 17.426000595 36.556999207 R26 26 CT C -0.120 +H16 55.949001312 16.802999496 37.213001251 R26 26 HC H 0.060 +H17 56.344001770 17.131999969 35.542999268 R26 26 HC H 0.060 +C9 56.098999023 18.895000458 36.747001648 R26 26 CT C -0.120 +H18 56.669998169 19.517999649 36.090000153 R26 26 HC H 0.060 +H19 56.276000977 19.187999725 37.761001587 R26 26 HC H 0.060 +C10 54.601001740 19.045000076 36.423999786 R26 26 CT C -0.180 +H20 54.028999329 18.422000885 37.080001831 R26 26 HC H 0.060 +H21 54.423999786 18.752000809 35.409000397 R26 26 HC H 0.060 +H22 54.307998657 20.065999985 36.555999756 R26 26 HC H 0.060 +C1 22.041000366 12.133999825 10.916999817 R27 27 CT C -0.180 +H1 22.679000854 11.914999962 10.086999893 R27 27 HC H 0.060 +H2 22.465000153 11.727999687 11.810999870 R27 27 HC H 0.060 +H3 21.076999664 11.699000359 10.750000000 R27 27 HC H 0.060 +C2 21.895000458 13.659999847 11.064999580 R27 27 CT C -0.120 +H4 21.469999313 14.065999985 10.170999527 R27 27 HC H 0.060 +H5 21.256000519 13.878999710 11.895000458 R27 27 HC H 0.060 +C3 23.281000137 14.286000252 11.305000305 R27 27 CT C -0.120 +H6 23.920000076 14.067999840 10.475000381 R27 27 HC H 0.060 +H7 23.705999374 13.880000114 12.199999809 R27 27 HC H 0.060 +C4 23.135999680 15.812000275 11.454000473 R27 27 CT C -0.120 +H8 22.496999741 16.031000137 12.284000397 R27 27 HC H 0.060 +H9 22.711999893 16.218000412 10.559000015 R27 27 HC H 0.060 +C5 24.521999359 16.437999725 11.694000244 R27 27 CT C -0.120 +H10 25.160999298 16.219999313 10.864000320 R27 27 HC H 0.060 +H11 24.947000504 16.031999588 12.588000298 R27 27 HC H 0.060 +C6 24.377000809 17.964000702 11.842000008 R27 27 CT C -0.120 +H12 23.738000870 18.184000015 12.671999931 R27 27 HC H 0.060 +H13 23.951999664 18.370000839 10.947999954 R27 27 HC H 0.060 +C7 25.763000488 18.590999603 12.081999779 R27 27 CT C -0.120 +H14 26.402000427 18.372999191 11.253000259 R27 27 HC H 0.060 +H15 26.187999725 18.184999466 12.975999832 R27 27 HC H 0.060 +C8 25.618000031 20.117000580 12.229999542 R27 27 CT C -0.120 +H16 24.979000092 20.336000443 13.060000420 R27 27 HC H 0.060 +H17 25.193000793 20.523000717 11.336000443 R27 27 HC H 0.060 +C9 27.003999710 20.743000031 12.470999718 R27 27 CT C -0.120 +H18 27.642999649 20.524999619 11.640999794 R27 27 HC H 0.060 +H19 27.429000854 20.336999893 13.364999771 R27 27 HC H 0.060 +C10 26.858999252 22.270000458 12.619000435 R27 27 CT C -0.180 +H20 26.219999313 22.489000320 13.449000359 R27 27 HC H 0.060 +H21 26.434999466 22.676000595 11.725000381 R27 27 HC H 0.060 +H22 27.822999954 22.704999924 12.786000252 R27 27 HC H 0.060 +C1 27.076000214 37.158000946 60.923999786 R28 28 CT C -0.180 +H1 27.285999298 36.229000092 61.410999298 R28 28 HC H 0.060 +H2 26.391000748 37.726001740 61.516998291 R28 28 HC H 0.060 +H3 26.642999649 36.965999603 59.964000702 R28 28 HC H 0.060 +C2 28.384000778 37.951999664 60.745998383 R28 28 CT C -0.120 +H4 29.068000793 37.383998871 60.152000427 R28 28 HC H 0.060 +H5 28.173999786 38.881000519 60.256999969 R28 28 HC H 0.060 +C3 29.006999969 38.227001190 62.126998901 R28 28 CT C -0.120 +H6 29.218000412 37.298999786 62.615001678 R28 28 HC H 0.060 +H7 28.322000504 38.796001434 62.721000671 R28 28 HC H 0.060 +C4 30.315000534 39.021999359 61.950000763 R28 28 CT C -0.120 +H8 30.104999542 39.951000214 61.462001801 R28 28 HC H 0.060 +H9 31.000000000 38.452999115 61.355998993 R28 28 HC H 0.060 +C5 30.938999176 39.298000336 63.331001282 R28 28 CT C -0.120 +H10 31.149000168 38.369998932 63.819000244 R28 28 HC H 0.060 +H11 30.253999710 39.866001129 63.924999237 R28 28 HC H 0.060 +C6 32.245998383 40.091999054 63.153999329 R28 28 CT C -0.120 +H12 32.036998749 41.020999908 62.666000366 R28 28 HC H 0.060 +H13 32.930999756 39.523998260 62.560001373 R28 28 HC H 0.060 +C7 32.869998932 40.368000031 64.533996582 R28 28 CT C -0.120 +H14 33.080001831 39.438999176 65.022003174 R28 28 HC H 0.060 +H15 32.185001373 40.936000824 65.127998352 R28 28 HC H 0.060 +C8 34.178001404 41.161998749 64.358001709 R28 28 CT C -0.120 +H16 33.967998505 42.090999603 63.868999481 R28 28 HC H 0.060 +H17 34.862998962 40.594001770 63.763999939 R28 28 HC H 0.060 +C9 34.801998138 41.437000275 65.738998413 R28 28 CT C -0.120 +H18 35.012001038 40.508998871 66.226997375 R28 28 HC H 0.060 +H19 34.116001129 42.006000519 66.332000732 R28 28 HC H 0.060 +C10 36.109001160 42.231998444 65.561996460 R28 28 CT C -0.180 +H20 35.898998260 43.160999298 65.072998047 R28 28 HC H 0.060 +H21 36.793998718 41.662998199 64.968002319 R28 28 HC H 0.060 +H22 36.541999817 42.423999786 66.521003723 R28 28 HC H 0.060 +C1 9.439999580 32.453998566 8.085000038 R29 29 CT C -0.180 +H1 8.524999619 32.842998505 7.690000057 R29 29 HC H 0.060 +H2 10.248999596 32.716999054 7.436999798 R29 29 HC H 0.060 +H3 9.371999741 31.388999939 8.157999992 R29 29 HC H 0.060 +C2 9.689000130 33.048000336 9.484000206 R29 29 CT C -0.120 +H4 8.880000114 32.785999298 10.131999969 R29 29 HC H 0.060 +H5 10.604000092 32.659000397 9.880000114 R29 29 HC H 0.060 +C3 9.786000252 34.582000732 9.378999710 R29 29 CT C -0.120 +H6 8.871000290 34.971000671 8.984999657 R29 29 HC H 0.060 +H7 10.595999718 34.845001221 8.730999947 R29 29 HC H 0.060 +C4 10.036000252 35.176998138 10.777999878 R29 29 CT C -0.120 +H8 10.951000214 34.786998749 11.173999786 R29 29 HC H 0.060 +H9 9.225999832 34.914001465 11.427000046 R29 29 HC H 0.060 +C5 10.133999825 36.709999084 10.673999786 R29 29 CT C -0.120 +H10 9.218999863 37.099998474 10.279000282 R29 29 HC H 0.060 +H11 10.942999840 36.972999573 10.024999619 R29 29 HC H 0.060 +C6 10.381999969 37.304000854 12.072999954 R29 29 CT C -0.120 +H12 11.296999931 36.916000366 12.468000412 R29 29 HC H 0.060 +H13 9.572999954 37.041999817 12.720999718 R29 29 HC H 0.060 +C7 10.479999542 38.838001251 11.968000412 R29 29 CT C -0.120 +H14 9.564999580 39.227001190 11.574000359 R29 29 HC H 0.060 +H15 11.288999557 39.099998474 11.319999695 R29 29 HC H 0.060 +C8 10.729000092 39.432998657 13.366999626 R29 29 CT C -0.120 +H16 11.644000053 39.042999268 13.762999535 R29 29 HC H 0.060 +H17 9.920000076 39.169998169 14.015999794 R29 29 HC H 0.060 +C9 10.826000214 40.965999603 13.262999535 R29 29 CT C -0.120 +H18 9.911000252 41.355998993 12.868000031 R29 29 HC H 0.060 +H19 11.635999680 41.229000092 12.614000320 R29 29 HC H 0.060 +C10 11.076000214 41.561000824 14.661999702 R29 29 CT C -0.180 +H20 11.991000175 41.172000885 15.057000160 R29 29 HC H 0.060 +H21 10.265999794 41.298000336 15.310000420 R29 29 HC H 0.060 +H22 11.144000053 42.626998901 14.588999748 R29 29 HC H 0.060 +C1 23.738000870 26.489999771 47.094001770 R30 30 CT C -0.180 +H1 22.884000778 25.885999680 46.874000549 R30 30 HC H 0.060 +H2 24.101999283 26.250999451 48.070999146 R30 30 HC H 0.060 +H3 23.462999344 27.523000717 47.057998657 R30 30 HC H 0.060 +C2 24.840999603 26.216999054 46.054000854 R30 30 CT C -0.120 +H4 24.478000641 26.455999374 45.076999664 R30 30 HC H 0.060 +H5 25.697000504 26.822000504 46.273998260 R30 30 HC H 0.060 +C3 25.236999512 24.729999542 46.105998993 R30 30 CT C -0.120 +H6 24.382999420 24.125000000 45.884998322 R30 30 HC H 0.060 +H7 25.601999283 24.490999222 47.083999634 R30 30 HC H 0.060 +C4 26.340999603 24.455999374 45.067001343 R30 30 CT C -0.120 +H8 27.197000504 25.061000824 45.286998749 R30 30 HC H 0.060 +H9 25.976999283 24.694999695 44.089000702 R30 30 HC H 0.060 +C5 26.736999512 22.968999863 45.118000031 R30 30 CT C -0.120 +H10 25.882999420 22.364000320 44.897998810 R30 30 HC H 0.060 +H11 27.100999832 22.729999542 46.096000671 R30 30 HC H 0.060 +C6 27.840000153 22.695999146 44.078998566 R30 30 CT C -0.120 +H12 28.695999146 23.299999237 44.298999786 R30 30 HC H 0.060 +H13 27.476999283 22.934999466 43.102001190 R30 30 HC H 0.060 +C7 28.236000061 21.208999634 44.130001068 R30 30 CT C -0.120 +H14 27.381999969 20.604000092 43.909999847 R30 30 HC H 0.060 +H15 28.600000381 20.969999313 45.106998444 R30 30 HC H 0.060 +C8 29.340000153 20.934999466 43.090999603 R30 30 CT C -0.120 +H16 30.194999695 21.538999557 43.310001373 R30 30 HC H 0.060 +H17 28.975999832 21.173999786 42.113998413 R30 30 HC H 0.060 +C9 29.736000061 19.447000504 43.141998291 R30 30 CT C -0.120 +H18 28.881000519 18.843000412 42.922000885 R30 30 HC H 0.060 +H19 30.100000381 19.208999634 44.119998932 R30 30 HC H 0.060 +C10 30.840000153 19.173999786 42.103000641 R30 30 CT C -0.180 +H20 31.694999695 19.778999329 42.323001862 R30 30 HC H 0.060 +H21 30.475000381 19.412000656 41.125000000 R30 30 HC H 0.060 +H22 31.114999771 18.139999390 42.138999939 R30 30 HC H 0.060 +C1 28.066999435 23.260999680 72.793998718 R31 31 CT C -0.180 +H1 27.788000107 22.566999435 73.558998108 R31 31 HC H 0.060 +H2 28.541999817 22.736999512 71.991996765 R31 31 HC H 0.060 +H3 28.743999481 23.982999802 73.198997498 R31 31 HC H 0.060 +C2 26.809000015 23.975999832 72.266998291 R31 31 CT C -0.120 +H4 26.333999634 24.500000000 73.069000244 R31 31 HC H 0.060 +H5 27.087999344 24.672000885 71.502998352 R31 31 HC H 0.060 +C3 25.833999634 22.936000824 71.683998108 R31 31 CT C -0.120 +H6 25.554000854 22.242000580 72.447998047 R31 31 HC H 0.060 +H7 26.309999466 22.412000656 70.880996704 R31 31 HC H 0.060 +C4 24.576000214 23.652000427 71.154998779 R31 31 CT C -0.120 +H8 24.854999542 24.347000122 70.390998840 R31 31 HC H 0.060 +H9 24.100999832 24.176000595 71.958000183 R31 31 HC H 0.060 +C5 23.601999283 22.611999512 70.571998596 R31 31 CT C -0.120 +H10 23.322000504 21.916999817 71.335998535 R31 31 HC H 0.060 +H11 24.076999664 22.087999344 69.769996643 R31 31 HC H 0.060 +C6 22.343999863 23.326999664 70.044998169 R31 31 CT C -0.120 +H12 22.621999741 24.021999359 69.279998779 R31 31 HC H 0.060 +H13 21.868999481 23.850999832 70.847000122 R31 31 HC H 0.060 +C7 21.368999481 22.287000656 69.461997986 R31 31 CT C -0.120 +H14 21.089000702 21.593000412 70.225997925 R31 31 HC H 0.060 +H15 21.843999863 21.763000488 68.658996582 R31 31 HC H 0.060 +C8 20.111000061 23.002000809 68.933998108 R31 31 CT C -0.120 +H16 20.389999390 23.697999954 68.169998169 R31 31 HC H 0.060 +H17 19.635999680 23.527000427 69.736000061 R31 31 HC H 0.060 +C9 19.135999680 21.962999344 68.350997925 R31 31 CT C -0.120 +H18 18.856000900 21.267999649 69.114997864 R31 31 HC H 0.060 +H19 19.611999512 21.438999176 67.547996521 R31 31 HC H 0.060 +C10 17.878000259 22.677999496 67.821998596 R31 31 CT C -0.180 +H20 18.156999588 23.372999191 67.057998657 R31 31 HC H 0.060 +H21 17.402999878 23.201999664 68.625000000 R31 31 HC H 0.060 +H22 17.201000214 21.954999924 67.416999817 R31 31 HC H 0.060 +C1 72.315002441 57.707000732 41.714000702 R32 32 CT C -0.180 +H1 72.468002319 56.962001801 42.466999054 R32 32 HC H 0.060 +H2 73.140998840 57.703998566 41.034999847 R32 32 HC H 0.060 +H3 72.235000610 58.668998718 42.175998688 R32 32 HC H 0.060 +C2 71.015998840 57.398998260 40.944999695 R32 32 CT C -0.120 +H4 70.190002441 57.402000427 41.624000549 R32 32 HC H 0.060 +H5 70.861999512 58.145000458 40.193000793 R32 32 HC H 0.060 +C3 71.129997253 56.014999390 40.279998779 R32 32 CT C -0.120 +H6 71.283996582 55.270000458 41.032001495 R32 32 HC H 0.060 +H7 71.957000732 56.013000488 39.599998474 R32 32 HC H 0.060 +C4 69.832000732 55.707000732 39.508998871 R32 32 CT C -0.120 +H8 69.678001404 56.452999115 38.756999969 R32 32 HC H 0.060 +H9 69.005996704 55.709999084 40.188999176 R32 32 HC H 0.060 +C5 69.945999146 54.323001862 38.844001770 R32 32 CT C -0.120 +H10 70.099998474 53.577999115 39.596000671 R32 32 HC H 0.060 +H11 70.773002625 54.319999695 38.165000916 R32 32 HC H 0.060 +C6 68.648002625 54.015998840 38.075000763 R32 32 CT C -0.120 +H12 68.494003296 54.761001587 37.321998596 R32 32 HC H 0.060 +H13 67.821998596 54.018001556 38.754001617 R32 32 HC H 0.060 +C7 68.762001038 52.631999969 37.409999847 R32 32 CT C -0.120 +H14 68.915000916 51.886001587 38.160999298 R32 32 HC H 0.060 +H15 69.587997437 52.629001617 36.730998993 R32 32 HC H 0.060 +C8 67.463996887 52.323001862 36.639999390 R32 32 CT C -0.120 +H16 67.308998108 53.069000244 35.888000488 R32 32 HC H 0.060 +H17 66.637001038 52.326000214 37.319000244 R32 32 HC H 0.060 +C9 67.578002930 50.938999176 35.974998474 R32 32 CT C -0.120 +H18 67.731002808 50.194000244 36.726001740 R32 32 HC H 0.060 +H19 68.403999329 50.937000275 35.294998169 R32 32 HC H 0.060 +C10 66.279998779 50.631000519 35.203998566 R32 32 CT C -0.180 +H20 66.125000000 51.376998901 34.451999664 R32 32 HC H 0.060 +H21 65.453002930 50.633998871 35.883998871 R32 32 HC H 0.060 +H22 66.359001160 49.668998718 34.742000580 R32 32 HC H 0.060 +C1 48.071998596 73.905998230 43.000999451 R33 33 CT C -0.180 +H1 48.394001007 73.130996704 43.662998199 R33 33 HC H 0.060 +H2 48.900001526 74.241996765 42.412998199 R33 33 HC H 0.060 +H3 47.682998657 74.723999023 43.570999146 R33 33 HC H 0.060 +C2 46.971000671 73.361999512 42.071998596 R33 33 CT C -0.120 +H4 46.141998291 73.025001526 42.659000397 R33 33 HC H 0.060 +H5 46.646999359 74.137001038 41.409000397 R33 33 HC H 0.060 +C3 47.528999329 72.184997559 41.250000000 R33 33 CT C -0.120 +H6 47.852001190 71.408996582 41.911998749 R33 33 HC H 0.060 +H7 48.358001709 72.521003723 40.661998749 R33 33 HC H 0.060 +C4 46.429000854 71.639999390 40.319999695 R33 33 CT C -0.120 +H8 46.104999542 72.415000916 39.657001495 R33 33 HC H 0.060 +H9 45.599998474 71.303001404 40.908000946 R33 33 HC H 0.060 +C5 46.986999512 70.462997437 39.499000549 R33 33 CT C -0.120 +H10 47.311000824 69.686996460 40.160999298 R33 33 HC H 0.060 +H11 47.816001892 70.799003601 38.910999298 R33 33 HC H 0.060 +C6 45.887001038 69.917999268 38.569000244 R33 33 CT C -0.120 +H12 45.562999725 70.693000793 37.905998230 R33 33 HC H 0.060 +H13 45.057998657 69.582000732 39.157001495 R33 33 HC H 0.060 +C7 46.444999695 68.740997314 37.748001099 R33 33 CT C -0.120 +H14 46.768001556 67.966003418 38.409999847 R33 33 HC H 0.060 +H15 47.272998810 69.078002930 37.160999298 R33 33 HC H 0.060 +C8 45.344001770 68.195999146 36.818000793 R33 33 CT C -0.120 +H16 45.020000458 68.972000122 36.155998230 R33 33 HC H 0.060 +H17 44.515998840 67.860000610 37.405998230 R33 33 HC H 0.060 +C9 45.902999878 67.018997192 35.997001648 R33 33 CT C -0.120 +H18 46.226001740 66.244003296 36.659000397 R33 33 HC H 0.060 +H19 46.731998444 67.356002808 35.409000397 R33 33 HC H 0.060 +C10 44.803001404 66.473999023 35.067001343 R33 33 CT C -0.180 +H20 44.479000092 67.250000000 34.403999329 R33 33 HC H 0.060 +H21 43.973999023 66.138000488 35.654998779 R33 33 HC H 0.060 +H22 45.191001892 65.656997681 34.495998383 R33 33 HC H 0.060 +C1 52.928001404 37.943000793 60.481998444 R34 34 CT C -0.180 +H1 52.495998383 37.486999512 59.616001129 R34 34 HC H 0.060 +H2 52.286998749 37.790000916 61.324001312 R34 34 HC H 0.060 +H3 53.048000336 38.992000580 60.310001373 R34 34 HC H 0.060 +C2 54.304000854 37.310001373 60.761001587 R34 34 CT C -0.120 +H4 54.944999695 37.463001251 59.918998718 R34 34 HC H 0.060 +H5 54.737998962 37.765998840 61.626998901 R34 34 HC H 0.060 +C3 54.132999420 35.798999786 61.007999420 R34 34 CT C -0.120 +H6 53.700000763 35.342998505 60.143001556 R34 34 HC H 0.060 +H7 53.492000580 35.645999908 61.852001190 R34 34 HC H 0.060 +C4 55.507999420 35.166000366 61.289001465 R34 34 CT C -0.120 +H8 55.942001343 35.622001648 62.154998779 R34 34 HC H 0.060 +H9 56.150001526 35.319000244 60.445999146 R34 34 HC H 0.060 +C5 55.337001801 33.654998779 61.535999298 R34 34 CT C -0.120 +H10 54.903999329 33.199001312 60.671001434 R34 34 HC H 0.060 +H11 54.695999146 33.501998901 62.379001617 R34 34 HC H 0.060 +C6 56.713001251 33.021999359 61.816001892 R34 34 CT C -0.120 +H12 57.145999908 33.478000641 62.680999756 R34 34 HC H 0.060 +H13 57.354000092 33.174999237 60.972999573 R34 34 HC H 0.060 +C7 56.541000366 31.511999130 62.062999725 R34 34 CT C -0.120 +H14 56.109001160 31.055999756 61.196998596 R34 34 HC H 0.060 +H15 55.900001526 31.358999252 62.904998779 R34 34 HC H 0.060 +C8 57.916999817 30.878000259 62.342998505 R34 34 CT C -0.120 +H16 58.351001740 31.333999634 63.208000183 R34 34 HC H 0.060 +H17 58.557998657 31.031000137 61.500000000 R34 34 HC H 0.060 +C9 57.745998383 29.368000031 62.590000153 R34 34 CT C -0.120 +H18 57.312999725 28.910999298 61.723999023 R34 34 HC H 0.060 +H19 57.104999542 29.215000153 63.432998657 R34 34 HC H 0.060 +C10 59.120998383 28.733999252 62.869998932 R34 34 CT C -0.180 +H20 59.555000305 29.190000534 63.736000061 R34 34 HC H 0.060 +H21 59.762001038 28.886999130 62.027000427 R34 34 HC H 0.060 +H22 59.001998901 27.684000015 63.041999817 R34 34 HC H 0.060 +C1 61.306999207 23.934000015 50.167999268 R35 35 CT C -0.180 +H1 60.655998230 23.667999268 50.973999023 R35 35 HC H 0.060 +H2 60.799999237 23.791000366 49.236999512 R35 35 HC H 0.060 +H3 62.180000305 23.315999985 50.196998596 R35 35 HC H 0.060 +C2 61.720001221 25.410999298 50.306999207 R35 35 CT C -0.120 +H4 62.227001190 25.554000854 51.237998962 R35 35 HC H 0.060 +H5 62.372001648 25.676000595 49.500999451 R35 35 HC H 0.060 +C3 60.463001251 26.299999237 50.263999939 R35 35 CT C -0.120 +H6 59.811000824 26.034999847 51.069999695 R35 35 HC H 0.060 +H7 59.956001282 26.156999588 49.333000183 R35 35 HC H 0.060 +C4 60.875000000 27.777999878 50.402000427 R35 35 CT C -0.120 +H8 61.527000427 28.044000626 49.596000671 R35 35 HC H 0.060 +H9 61.381999969 27.920999527 51.333999634 R35 35 HC H 0.060 +C5 59.618000031 28.666999817 50.360000610 R35 35 CT C -0.120 +H10 58.965999603 28.402000427 51.166000366 R35 35 HC H 0.060 +H11 59.111000061 28.524000168 49.429000854 R35 35 HC H 0.060 +C6 60.030998230 30.143999100 50.498001099 R35 35 CT C -0.120 +H12 60.681999207 30.410999298 49.693000793 R35 35 HC H 0.060 +H13 60.537998199 30.287000656 51.429000854 R35 35 HC H 0.060 +C7 58.773998260 31.034000397 50.456001282 R35 35 CT C -0.120 +H14 58.122001648 30.768999100 51.262001038 R35 35 HC H 0.060 +H15 58.266998291 30.891000748 49.525001526 R35 35 HC H 0.060 +C8 59.186000824 32.512001038 50.595001221 R35 35 CT C -0.120 +H16 59.838001251 32.777000427 49.789001465 R35 35 HC H 0.060 +H17 59.693000793 32.654998779 51.526000977 R35 35 HC H 0.060 +C9 57.929000854 33.401000977 50.551998138 R35 35 CT C -0.120 +H18 57.277999878 33.136001587 51.358001709 R35 35 HC H 0.060 +H19 57.422000885 33.257999420 49.619998932 R35 35 HC H 0.060 +C10 58.340999603 34.879001617 50.689998627 R35 35 CT C -0.180 +H20 58.993999481 35.144001007 49.883998871 R35 35 HC H 0.060 +H21 58.847999573 35.021999359 51.622001648 R35 35 HC H 0.060 +H22 57.467998505 35.495998383 50.660999298 R35 35 HC H 0.060 +C1 67.484001160 39.129001617 52.290000916 R36 36 CT C -0.180 +H1 66.686996460 39.800998688 52.048000336 R36 36 HC H 0.060 +H2 67.990997314 38.838001251 51.395000458 R36 36 HC H 0.060 +H3 67.083999634 38.261001587 52.771999359 R36 36 HC H 0.060 +C2 68.474998474 39.828998566 53.237998962 R36 36 CT C -0.120 +H4 67.968002319 40.119998932 54.133998871 R36 36 HC H 0.060 +H5 69.272003174 39.155998230 53.481998444 R36 36 HC H 0.060 +C3 69.051002502 41.077999115 52.546001434 R36 36 CT C -0.120 +H6 68.255996704 41.750000000 52.303001404 R36 36 HC H 0.060 +H7 69.558998108 40.785999298 51.648998260 R36 36 HC H 0.060 +C4 70.043998718 41.777999878 53.492000580 R36 36 CT C -0.120 +H8 70.841003418 41.105998993 53.736000061 R36 36 HC H 0.060 +H9 69.536003113 42.069000244 54.388999939 R36 36 HC H 0.060 +C5 70.620002747 43.027000427 52.799999237 R36 36 CT C -0.120 +H10 69.824996948 43.700000763 52.556999207 R36 36 HC H 0.060 +H11 71.127998352 42.736000061 51.903999329 R36 36 HC H 0.060 +C6 71.611999512 43.727001190 53.748001099 R36 36 CT C -0.120 +H12 72.408996582 43.055000305 53.991001129 R36 36 HC H 0.060 +H13 71.105003357 44.018001556 54.643001556 R36 36 HC H 0.060 +C7 72.188003540 44.976001740 53.055000305 R36 36 CT C -0.120 +H14 71.392997742 45.648998260 52.812999725 R36 36 HC H 0.060 +H15 72.694999695 44.685001373 52.159000397 R36 36 HC H 0.060 +C8 73.180000305 45.676998138 54.001998901 R36 36 CT C -0.120 +H16 73.976997375 45.004001617 54.245998383 R36 36 HC H 0.060 +H17 72.672996521 45.967998505 54.897998810 R36 36 HC H 0.060 +C9 73.757003784 46.925998688 53.310001373 R36 36 CT C -0.120 +H18 72.960998535 47.597999573 53.067001343 R36 36 HC H 0.060 +H19 74.263999939 46.633998871 52.414001465 R36 36 HC H 0.060 +C10 74.749000549 47.625999451 54.256999969 R36 36 CT C -0.180 +H20 75.545997620 46.953998566 54.500000000 R36 36 HC H 0.060 +H21 74.241996765 47.916999817 55.152999878 R36 36 HC H 0.060 +H22 75.150001526 48.493999481 53.776000977 R36 36 HC H 0.060 +C1 12.927000046 13.222000122 22.252000809 R37 37 CT C -0.180 +H1 13.713000298 13.126999855 21.533000946 R37 37 HC H 0.060 +H2 13.192000389 13.963999748 22.975000381 R37 37 HC H 0.060 +H3 12.777999878 12.281999588 22.742000580 R37 37 HC H 0.060 +C2 11.626999855 13.640000343 21.538999557 R37 37 CT C -0.120 +H4 11.362999916 12.897999763 20.815999985 R37 37 HC H 0.060 +H5 10.840000153 13.734000206 22.257999420 R37 37 HC H 0.060 +C3 11.842000008 14.991999626 20.833000183 R37 37 CT C -0.120 +H6 12.628000259 14.897999763 20.114000320 R37 37 HC H 0.060 +H7 12.107000351 15.734000206 21.558000565 R37 37 HC H 0.060 +C4 10.541999817 15.411000252 20.121000290 R37 37 CT C -0.120 +H8 9.755000114 15.505000114 20.840000153 R37 37 HC H 0.060 +H9 10.277999878 14.668999672 19.396999359 R37 37 HC H 0.060 +C5 10.756999969 16.763000488 19.415000916 R37 37 CT C -0.120 +H10 11.543999672 16.669000626 18.695999146 R37 37 HC H 0.060 +H11 11.022000313 17.504999161 20.138999939 R37 37 HC H 0.060 +C6 9.458000183 17.181999207 18.702999115 R37 37 CT C -0.120 +H12 8.670999527 17.275999069 19.420999527 R37 37 HC H 0.060 +H13 9.192999840 16.440000534 17.979000092 R37 37 HC H 0.060 +C7 9.673000336 18.533000946 17.996999741 R37 37 CT C -0.120 +H14 10.458999634 18.438999176 17.277999878 R37 37 HC H 0.060 +H15 9.937000275 19.274999619 18.719999313 R37 37 HC H 0.060 +C8 8.373000145 18.952999115 17.284000397 R37 37 CT C -0.120 +H16 7.585999966 19.045999527 18.003000259 R37 37 HC H 0.060 +H17 8.107999802 18.211000443 16.559999466 R37 37 HC H 0.060 +C9 8.588000298 20.304000854 16.577999115 R37 37 CT C -0.120 +H18 9.373999596 20.209999084 15.859000206 R37 37 HC H 0.060 +H19 8.852999687 21.047000885 17.302000046 R37 37 HC H 0.060 +C10 7.288000107 20.724000931 15.866000175 R37 37 CT C -0.180 +H20 6.500999928 20.818000793 16.584999084 R37 37 HC H 0.060 +H21 7.024000168 19.982000351 15.142000198 R37 37 HC H 0.060 +H22 7.438000202 21.663000107 15.375000000 R37 37 HC H 0.060 +C1 39.562999725 32.571998596 61.404998779 R38 38 CT C -0.180 +H1 38.620998383 32.712001801 60.918998718 R38 38 HC H 0.060 +H2 39.401000977 32.314998627 62.430000305 R38 38 HC H 0.060 +H3 40.130001068 33.478000641 61.349998474 R38 38 HC H 0.060 +C2 40.338001251 31.438999176 60.707000732 R38 38 CT C -0.120 +H4 40.500000000 31.697000504 59.680999756 R38 38 HC H 0.060 +H5 41.282001495 31.299999237 61.193000793 R38 38 HC H 0.060 +C3 39.521999359 30.135999680 60.785999298 R38 38 CT C -0.120 +H6 38.580001831 30.274000168 60.299999237 R38 38 HC H 0.060 +H7 39.361000061 29.878000259 61.812000275 R38 38 HC H 0.060 +C4 40.297000885 29.000999451 60.089000702 R38 38 CT C -0.120 +H8 41.241001129 28.861999512 60.575000763 R38 38 HC H 0.060 +H9 40.458999634 29.259000778 59.062999725 R38 38 HC H 0.060 +C5 39.480998993 27.697999954 60.167999268 R38 38 CT C -0.120 +H10 38.539001465 27.836999893 59.681999207 R38 38 HC H 0.060 +H11 39.319000244 27.440000534 61.194000244 R38 38 HC H 0.060 +C6 40.256999969 26.565000534 59.470001221 R38 38 CT C -0.120 +H12 41.199001312 26.424999237 59.956001282 R38 38 HC H 0.060 +H13 40.417999268 26.822000504 58.444999695 R38 38 HC H 0.060 +C7 39.439998627 25.260999680 59.549999237 R38 38 CT C -0.120 +H14 38.498001099 25.399999619 59.062999725 R38 38 HC H 0.060 +H15 39.278999329 25.003999710 60.575000763 R38 38 HC H 0.060 +C8 40.215000153 24.127000809 58.852001190 R38 38 CT C -0.120 +H16 41.158000946 23.988000870 59.337001801 R38 38 HC H 0.060 +H17 40.376998901 24.385000229 57.826000214 R38 38 HC H 0.060 +C9 39.398998260 22.823999405 58.930999756 R38 38 CT C -0.120 +H18 38.456001282 22.961999893 58.444999695 R38 38 HC H 0.060 +H19 39.237998962 22.565999985 59.957000732 R38 38 HC H 0.060 +C10 40.173999786 21.690000534 58.234001160 R38 38 CT C -0.180 +H20 41.117000580 21.549999237 58.720001221 R38 38 HC H 0.060 +H21 40.335998535 21.947000504 57.207000732 R38 38 HC H 0.060 +H22 39.606998444 20.784000397 58.289001465 R38 38 HC H 0.060 +C1 42.046001434 9.609000206 11.871000290 R39 39 CT C -0.180 +H1 42.201000214 9.651000023 12.928000450 R39 39 HC H 0.060 +H2 41.491001129 10.468000412 11.557000160 R39 39 HC H 0.060 +H3 41.500000000 8.722000122 11.625000000 R39 39 HC H 0.060 +C2 43.408000946 9.586999893 11.152000427 R39 39 CT C -0.120 +H4 43.963001251 8.727999687 11.465999603 R39 39 HC H 0.060 +H5 43.252998352 9.543999672 10.093999863 R39 39 HC H 0.060 +C3 44.194000244 10.862999916 11.505000114 R39 39 CT C -0.120 +H6 44.349998474 10.906000137 12.562000275 R39 39 HC H 0.060 +H7 43.638999939 11.722999573 11.189999580 R39 39 HC H 0.060 +C4 45.555999756 10.843000412 10.786000252 R39 39 CT C -0.120 +H8 45.401000977 10.800000191 9.727999687 R39 39 HC H 0.060 +H9 46.111999512 9.982999802 11.100000381 R39 39 HC H 0.060 +C5 46.341999054 12.119000435 11.138999939 R39 39 CT C -0.120 +H10 46.498001099 12.161000252 12.196000099 R39 39 HC H 0.060 +H11 45.786998749 12.977999687 10.824999809 R39 39 HC H 0.060 +C6 47.703998566 12.097000122 10.420000076 R39 39 CT C -0.120 +H12 47.549999237 12.055000305 9.362000465 R39 39 HC H 0.060 +H13 48.258998871 11.237999916 10.734000206 R39 39 HC H 0.060 +C7 48.490001678 13.373000145 10.772999763 R39 39 CT C -0.120 +H14 48.645999908 13.416000366 11.829999924 R39 39 HC H 0.060 +H15 47.935001373 14.232000351 10.458999634 R39 39 HC H 0.060 +C8 49.853000641 13.352000237 10.055000305 R39 39 CT C -0.120 +H16 49.698001862 13.309000015 8.996999741 R39 39 HC H 0.060 +H17 50.408000946 12.493000031 10.368000031 R39 39 HC H 0.060 +C9 50.638999939 14.628999710 10.406999588 R39 39 CT C -0.120 +H18 50.794998169 14.670999527 11.465000153 R39 39 HC H 0.060 +H19 50.083999634 15.487999916 10.093000412 R39 39 HC H 0.060 +C10 52.000999451 14.607999802 9.687999725 R39 39 CT C -0.180 +H20 51.846000671 14.564999580 8.630000114 R39 39 HC H 0.060 +H21 52.556999207 13.748000145 10.003000259 R39 39 HC H 0.060 +H22 52.547000885 15.494999886 9.934000015 R39 39 HC H 0.060 +C1 61.083999634 13.263999939 48.523998260 R40 40 CT C -0.180 +H1 60.016998291 13.326000214 48.478000641 R40 40 HC H 0.060 +H2 61.408000946 12.345000267 48.083000183 R40 40 HC H 0.060 +H3 61.398998260 13.300000191 49.546001434 R40 40 HC H 0.060 +C2 61.701000214 14.447999954 47.756000519 R40 40 CT C -0.120 +H4 61.375999451 15.366999626 48.196998596 R40 40 HC H 0.060 +H5 62.768001556 14.387000084 47.803001404 R40 40 HC H 0.060 +C3 61.248001099 14.395999908 46.284999847 R40 40 CT C -0.120 +H6 60.180999756 14.458000183 46.237998962 R40 40 HC H 0.060 +H7 61.573001862 13.477000237 45.844001770 R40 40 HC H 0.060 +C4 61.865001678 15.579000473 45.515998840 R40 40 CT C -0.120 +H8 62.932998657 15.519000053 45.562999725 R40 40 HC H 0.060 +H9 61.540000916 16.499000549 45.957000732 R40 40 HC H 0.060 +C5 61.412998199 15.527000427 44.044998169 R40 40 CT C -0.120 +H10 60.346000671 15.588999748 43.997001648 R40 40 HC H 0.060 +H11 61.736999512 14.607999802 43.604000092 R40 40 HC H 0.060 +C6 62.029998779 16.711000443 43.277000427 R40 40 CT C -0.120 +H12 63.097000122 16.649999619 43.323001862 R40 40 HC H 0.060 +H13 61.705001831 17.629999161 43.716999054 R40 40 HC H 0.060 +C7 61.576999664 16.659000397 41.805999756 R40 40 CT C -0.120 +H14 60.509998322 16.721000671 41.757999420 R40 40 HC H 0.060 +H15 61.901000977 15.739999771 41.365001678 R40 40 HC H 0.060 +C8 62.193000793 17.843000412 41.036998749 R40 40 CT C -0.120 +H16 63.261001587 17.781999588 41.083999634 R40 40 HC H 0.060 +H17 61.868999481 18.761999130 41.477001190 R40 40 HC H 0.060 +C9 61.741001129 17.791000366 39.566001892 R40 40 CT C -0.120 +H18 60.673999786 17.853000641 39.518001556 R40 40 HC H 0.060 +H19 62.066001892 16.871999741 39.125000000 R40 40 HC H 0.060 +C10 62.358001709 18.975000381 38.796001434 R40 40 CT C -0.180 +H20 63.425998688 18.913999557 38.844001770 R40 40 HC H 0.060 +H21 62.033000946 19.893999100 39.236999512 R40 40 HC H 0.060 +H22 62.042999268 18.937999725 37.773998260 R40 40 HC H 0.060 +C1 41.951000214 50.361000061 38.964000702 R41 41 CT C -0.180 +H1 41.049999237 50.576999664 38.430000305 R41 41 HC H 0.060 +H2 42.794998169 50.630001068 38.365001678 R41 41 HC H 0.060 +H3 41.991001129 49.314998627 39.187000275 R41 41 HC H 0.060 +C2 41.974998474 51.165000916 40.277000427 R41 41 CT C -0.120 +H4 41.130001068 50.895000458 40.875999451 R41 41 HC H 0.060 +H5 42.875000000 50.948001862 40.812999725 R41 41 HC H 0.060 +C3 41.916999817 52.669998169 39.957000732 R41 41 CT C -0.120 +H6 41.015998840 52.887001038 39.422000885 R41 41 HC H 0.060 +H7 42.762001038 52.939998627 39.358001709 R41 41 HC H 0.060 +C4 41.941001892 53.476001740 41.270000458 R41 41 CT C -0.120 +H8 42.841999054 53.258998871 41.805000305 R41 41 HC H 0.060 +H9 41.096000671 53.206001282 41.868999481 R41 41 HC H 0.060 +C5 41.883998871 54.980998993 40.950000763 R41 41 CT C -0.120 +H10 40.983001709 55.198001862 40.415000916 R41 41 HC H 0.060 +H11 42.728000641 55.250999451 40.351001740 R41 41 HC H 0.060 +C6 41.907001495 55.784999847 42.263000488 R41 41 CT C -0.120 +H12 42.807998657 55.569999695 42.798000336 R41 41 HC H 0.060 +H13 41.062999725 55.515998840 42.861000061 R41 41 HC H 0.060 +C7 41.849998474 57.291000366 41.942001343 R41 41 CT C -0.120 +H14 40.949001312 57.507999420 41.408000946 R41 41 HC H 0.060 +H15 42.694000244 57.561000824 41.344001770 R41 41 HC H 0.060 +C8 41.873001099 58.096000671 43.255001068 R41 41 CT C -0.120 +H16 42.773998260 57.879001617 43.791000366 R41 41 HC H 0.060 +H17 41.028999329 57.826000214 43.854000092 R41 41 HC H 0.060 +C9 41.816001892 59.601001740 42.935001373 R41 41 CT C -0.120 +H18 40.915000916 59.819000244 42.400001526 R41 41 HC H 0.060 +H19 42.660999298 59.870998383 42.335998535 R41 41 HC H 0.060 +C10 41.840000153 60.407001495 44.248001099 R41 41 CT C -0.180 +H20 42.741001129 60.189998627 44.783000946 R41 41 HC H 0.060 +H21 40.994998932 60.137001038 44.847000122 R41 41 HC H 0.060 +H22 41.799999237 61.452999115 44.025001526 R41 41 HC H 0.060 +C1 12.730999947 52.411998749 37.597999573 R42 42 CT C -0.180 +H1 13.682999611 52.220001221 38.046001434 R42 42 HC H 0.060 +H2 12.845000267 53.118000031 36.804000854 R42 42 HC H 0.060 +H3 12.064000130 52.808998108 38.334999084 R42 42 HC H 0.060 +C2 12.152000427 51.098999023 37.039001465 R42 42 CT C -0.120 +H4 12.036999702 50.391998291 37.833999634 R42 42 HC H 0.060 +H5 11.199000359 51.290000916 36.591999054 R42 42 HC H 0.060 +C3 13.111000061 50.527000427 35.979000092 R42 42 CT C -0.120 +H6 14.064000130 50.333999634 36.425998688 R42 42 HC H 0.060 +H7 13.225999832 51.234001160 35.182998657 R42 42 HC H 0.060 +C4 12.532999992 49.214000702 35.417999268 R42 42 CT C -0.120 +H8 11.579999924 49.404998779 34.971000671 R42 42 HC H 0.060 +H9 12.418999672 48.506999969 36.214000702 R42 42 HC H 0.060 +C5 13.491999626 48.641998291 34.358001709 R42 42 CT C -0.120 +H10 14.444999695 48.450000763 34.805000305 R42 42 HC H 0.060 +H11 13.607000351 49.347999573 33.562999725 R42 42 HC H 0.060 +C6 12.913999557 47.328998566 33.798000336 R42 42 CT C -0.120 +H12 11.961000443 47.520000458 33.349998474 R42 42 HC H 0.060 +H13 12.798999786 46.622001648 34.592998505 R42 42 HC H 0.060 +C7 13.873000145 46.756999969 32.737998962 R42 42 CT C -0.120 +H14 14.824999809 46.564998627 33.185001373 R42 42 HC H 0.060 +H15 13.987999916 47.463001251 31.943000793 R42 42 HC H 0.060 +C8 13.295000076 45.443000793 32.178001404 R42 42 CT C -0.120 +H16 12.342000008 45.634998322 31.731000900 R42 42 HC H 0.060 +H17 13.180000305 44.736999512 32.972999573 R42 42 HC H 0.060 +C9 14.253999710 44.872001648 31.117000580 R42 42 CT C -0.120 +H18 15.206999779 44.679000854 31.563999176 R42 42 HC H 0.060 +H19 14.368000031 45.577999115 30.322000504 R42 42 HC H 0.060 +C10 13.675999641 43.557998657 30.556999207 R42 42 CT C -0.180 +H20 12.722999573 43.750000000 30.110000610 R42 42 HC H 0.060 +H21 13.560999870 42.852001190 31.351999283 R42 42 HC H 0.060 +H22 14.342000008 43.160999298 29.819999695 R42 42 HC H 0.060 +C1 10.192999840 54.471000671 21.186000824 R43 43 CT C -0.180 +H1 10.133999825 53.750999451 20.398000717 R43 43 HC H 0.060 +H2 10.029000282 53.986999512 22.125999451 R43 43 HC H 0.060 +H3 9.446999550 55.223999023 21.037000656 R43 43 HC H 0.060 +C2 11.588000298 55.124000549 21.181999207 R43 43 CT C -0.120 +H4 11.753000259 55.608001709 20.242000580 R43 43 HC H 0.060 +H5 11.647000313 55.846000671 21.969999313 R43 43 HC H 0.060 +C3 12.661999702 54.041000366 21.395999908 R43 43 CT C -0.120 +H6 12.602999687 53.319999695 20.607999802 R43 43 HC H 0.060 +H7 12.496999741 53.556999207 22.336999893 R43 43 HC H 0.060 +C4 14.057000160 54.693000793 21.392999649 R43 43 CT C -0.120 +H8 14.116000175 55.415000916 22.180999756 R43 43 HC H 0.060 +H9 14.222000122 55.176998138 20.452999115 R43 43 HC H 0.060 +C5 15.130000114 53.610000610 21.607999802 R43 43 CT C -0.120 +H10 15.071999550 52.888999939 20.819999695 R43 43 HC H 0.060 +H11 14.965999603 53.125999451 22.547000885 R43 43 HC H 0.060 +C6 16.524999619 54.263000488 21.604000092 R43 43 CT C -0.120 +H12 16.584999084 54.984001160 22.392000198 R43 43 HC H 0.060 +H13 16.690000534 54.747001648 20.663999557 R43 43 HC H 0.060 +C7 17.599000931 53.180000305 21.818000793 R43 43 CT C -0.120 +H14 17.541000366 52.458999634 21.030000687 R43 43 HC H 0.060 +H15 17.434000015 52.695999146 22.757999420 R43 43 HC H 0.060 +C8 18.993999481 53.832000732 21.813999176 R43 43 CT C -0.120 +H16 19.052999496 54.554000854 22.601999283 R43 43 HC H 0.060 +H17 19.159000397 54.316001892 20.875000000 R43 43 HC H 0.060 +C9 20.068000793 52.749000549 22.028999329 R43 43 CT C -0.120 +H18 20.010000229 52.027999878 21.239999771 R43 43 HC H 0.060 +H19 19.902999878 52.264999390 22.968999863 R43 43 HC H 0.060 +C10 21.462999344 53.401000977 22.024999619 R43 43 CT C -0.180 +H20 21.521999359 54.123001099 22.813999176 R43 43 HC H 0.060 +H21 21.628000259 53.884998322 21.084999084 R43 43 HC H 0.060 +H22 22.208999634 52.647998810 22.173999786 R43 43 HC H 0.060 +C1 71.278999329 39.054000854 43.379001617 R44 44 CT C -0.180 +H1 70.736000061 39.775001526 42.805000305 R44 44 HC H 0.060 +H2 70.732002258 38.134998322 43.407001495 R44 44 HC H 0.060 +H3 71.413002014 39.419998169 44.375000000 R44 44 HC H 0.060 +C2 72.654998779 38.812999725 42.730998993 R44 44 CT C -0.120 +H4 73.202003479 39.731998444 42.702999115 R44 44 HC H 0.060 +H5 73.198997498 38.092998505 43.305999756 R44 44 HC H 0.060 +C3 72.461997986 38.285999298 41.297000885 R44 44 CT C -0.120 +H6 71.918998718 39.006999969 40.722999573 R44 44 HC H 0.060 +H7 71.915000916 37.367000580 41.326000214 R44 44 HC H 0.060 +C4 73.837997437 38.043998718 40.650001526 R44 44 CT C -0.120 +H8 74.382003784 37.324001312 41.223999023 R44 44 HC H 0.060 +H9 74.385002136 38.964000702 40.620998383 R44 44 HC H 0.060 +C5 73.644996643 37.516998291 39.215000153 R44 44 CT C -0.120 +H10 73.101997375 38.237998962 38.640998840 R44 44 HC H 0.060 +H11 73.097999573 36.597999573 39.243999481 R44 44 HC H 0.060 +C6 75.021003723 37.276000977 38.568000793 R44 44 CT C -0.120 +H12 75.565002441 36.555000305 39.141998291 R44 44 HC H 0.060 +H13 75.568000793 38.194999695 38.540000916 R44 44 HC H 0.060 +C7 74.828002930 36.749000549 37.133998871 R44 44 CT C -0.120 +H14 74.285003662 37.470001221 36.558998108 R44 44 HC H 0.060 +H15 74.280998230 35.830001831 37.161998749 R44 44 HC H 0.060 +C8 76.205001831 36.507999420 36.486000061 R44 44 CT C -0.120 +H16 76.748001099 35.787998199 37.061000824 R44 44 HC H 0.060 +H17 76.750999451 37.426998138 36.457000732 R44 44 HC H 0.060 +C9 76.011001587 35.980998993 35.051998138 R44 44 CT C -0.120 +H18 75.469001770 36.701999664 34.477001190 R44 44 HC H 0.060 +H19 75.464996338 35.061000824 35.080001831 R44 44 HC H 0.060 +C10 77.388000488 35.738998413 34.403999329 R44 44 CT C -0.180 +H20 77.930999756 35.018001556 34.979000092 R44 44 HC H 0.060 +H21 77.933998108 36.659000397 34.375000000 R44 44 HC H 0.060 +H22 77.252998352 35.373001099 33.407001495 R44 44 HC H 0.060 +C1 58.695999146 30.766000748 17.841999054 R45 45 CT C -0.180 +H1 59.592998505 30.528999329 17.309999466 R45 45 HC H 0.060 +H2 58.713001251 30.290000916 18.799999237 R45 45 HC H 0.060 +H3 57.849998474 30.417999268 17.285999298 R45 45 HC H 0.060 +C2 58.595001221 32.291000366 18.027000427 R45 45 CT C -0.120 +H4 58.577999115 32.765998840 17.069000244 R45 45 HC H 0.060 +H5 57.696998596 32.527999878 18.559000015 R45 45 HC H 0.060 +C3 59.812000275 32.791999817 18.826999664 R45 45 CT C -0.120 +H6 60.709999084 32.555999756 18.295999527 R45 45 HC H 0.060 +H7 59.828998566 32.316001892 19.785999298 R45 45 HC H 0.060 +C4 59.712001801 34.318000793 19.013999939 R45 45 CT C -0.120 +H8 58.812999725 34.554000854 19.545000076 R45 45 HC H 0.060 +H9 59.694999695 34.792999268 18.055000305 R45 45 HC H 0.060 +C5 60.929000854 34.818000793 19.813999176 R45 45 CT C -0.120 +H10 61.826999664 34.582000732 19.283000946 R45 45 HC H 0.060 +H11 60.945999146 34.342998505 20.771999359 R45 45 HC H 0.060 +C6 60.827999115 36.344001770 19.999000549 R45 45 CT C -0.120 +H12 59.930000305 36.581001282 20.531000137 R45 45 HC H 0.060 +H13 60.811000824 36.819000244 19.041000366 R45 45 HC H 0.060 +C7 62.044998169 36.844001770 20.798999786 R45 45 CT C -0.120 +H14 62.943000793 36.609001160 20.267999649 R45 45 HC H 0.060 +H15 62.062000275 36.368999481 21.756999969 R45 45 HC H 0.060 +C8 61.944999695 38.369998932 20.985000610 R45 45 CT C -0.120 +H16 61.046001434 38.606998444 21.516000748 R45 45 HC H 0.060 +H17 61.928001404 38.845001221 20.027000427 R45 45 HC H 0.060 +C9 63.161998749 38.870998383 21.784999847 R45 45 CT C -0.120 +H18 64.059997559 38.634998322 21.253999710 R45 45 HC H 0.060 +H19 63.178001404 38.395000458 22.743999481 R45 45 HC H 0.060 +C10 63.061000824 40.396999359 21.971000671 R45 45 CT C -0.180 +H20 62.162998199 40.632999420 22.503000259 R45 45 HC H 0.060 +H21 63.044998169 40.872001648 21.013000488 R45 45 HC H 0.060 +H22 63.907001495 40.743999481 22.527000427 R45 45 HC H 0.060 +C1 48.241001129 25.513000488 36.673999786 R46 46 CT C -0.180 +H1 49.298999786 25.576000214 36.813999176 R46 46 HC H 0.060 +H2 48.014999390 25.565999985 35.630001068 R46 46 HC H 0.060 +H3 47.764999390 26.325000763 37.182998657 R46 46 HC H 0.060 +C2 47.726001740 24.177999496 37.243000031 R46 46 CT C -0.120 +H4 47.952999115 24.125000000 38.287998199 R46 46 HC H 0.060 +H5 46.666999817 24.114999771 37.104999542 R46 46 HC H 0.060 +C3 48.410999298 23.010000229 36.509998322 R46 46 CT C -0.120 +H6 49.470001221 23.072000504 36.648998260 R46 46 HC H 0.060 +H7 48.183998108 23.062999725 35.465000153 R46 46 HC H 0.060 +C4 47.895999908 21.673999786 37.077999115 R46 46 CT C -0.120 +H8 46.837001801 21.611000061 36.938999176 R46 46 HC H 0.060 +H9 48.123001099 21.621000290 38.123001099 R46 46 HC H 0.060 +C5 48.581001282 20.506000519 36.344001770 R46 46 CT C -0.120 +H10 49.638999939 20.568000793 36.484001160 R46 46 HC H 0.060 +H11 48.354000092 20.559000015 35.299999237 R46 46 HC H 0.060 +C6 48.066001892 19.170999527 36.914001465 R46 46 CT C -0.120 +H12 47.006999969 19.107000351 36.775001526 R46 46 HC H 0.060 +H13 48.291999817 19.118000031 37.958000183 R46 46 HC H 0.060 +C7 48.750999451 18.003000259 36.180000305 R46 46 CT C -0.120 +H14 49.808998108 18.065000534 36.319999695 R46 46 HC H 0.060 +H15 48.523998260 18.055999756 35.136001587 R46 46 HC H 0.060 +C8 48.236999512 16.666999817 36.750000000 R46 46 CT C -0.120 +H16 47.176998138 16.604000092 36.611000061 R46 46 HC H 0.060 +H17 48.463001251 16.614000320 37.793998718 R46 46 HC H 0.060 +C9 48.921001434 15.498999596 36.015998840 R46 46 CT C -0.120 +H18 49.979999542 15.560999870 36.154998779 R46 46 HC H 0.060 +H19 48.694000244 15.552000046 34.971000671 R46 46 HC H 0.060 +C10 48.405998230 14.163000107 36.584999084 R46 46 CT C -0.180 +H20 47.347000122 14.100000381 36.445999146 R46 46 HC H 0.060 +H21 48.632999420 14.109999657 37.629001617 R46 46 HC H 0.060 +H22 48.881999969 13.350999832 36.075000763 R46 46 HC H 0.060 +C1 74.940002441 50.776000977 27.025999069 R47 47 CT C -0.180 +H1 74.272003174 50.946998596 26.208000183 R47 47 HC H 0.060 +H2 74.458999634 51.046001434 27.941999435 R47 47 HC H 0.060 +H3 75.820999146 51.369998932 26.896999359 R47 47 HC H 0.060 +C2 75.328002930 49.285999298 27.069000244 R47 47 CT C -0.120 +H4 75.808998108 49.015998840 26.152999878 R47 47 HC H 0.060 +H5 75.997001648 49.115001678 27.886999130 R47 47 HC H 0.060 +C3 74.059997559 48.431999207 27.254999161 R47 47 CT C -0.120 +H6 73.391998291 48.602001190 26.437999725 R47 47 HC H 0.060 +H7 73.579002380 48.701999664 28.173000336 R47 47 HC H 0.060 +C4 74.447998047 46.942001343 27.299999237 R47 47 CT C -0.120 +H8 75.115997314 46.770999908 28.118000031 R47 47 HC H 0.060 +H9 74.928001404 46.671001434 26.382999420 R47 47 HC H 0.060 +C5 73.180000305 46.087001801 27.486000061 R47 47 CT C -0.120 +H10 72.512001038 46.256999969 26.669000626 R47 47 HC H 0.060 +H11 72.698997498 46.358001709 28.402999878 R47 47 HC H 0.060 +C6 73.568000793 44.597000122 27.530000687 R47 47 CT C -0.120 +H12 74.236000061 44.425998688 28.347999573 R47 47 HC H 0.060 +H13 74.049003601 44.326999664 26.614000320 R47 47 HC H 0.060 +C7 72.300003052 43.743000031 27.715999603 R47 47 CT C -0.120 +H14 71.632003784 43.912998199 26.898000717 R47 47 HC H 0.060 +H15 71.819000244 44.013000488 28.631999969 R47 47 HC H 0.060 +C8 72.686996460 42.252998352 27.760000229 R47 47 CT C -0.120 +H16 73.356002808 42.082000732 28.577999115 R47 47 HC H 0.060 +H17 73.167999268 41.981998444 26.843999863 R47 47 HC H 0.060 +C9 71.419998169 41.397998810 27.945999146 R47 47 CT C -0.120 +H18 70.750999451 41.568000793 27.128000259 R47 47 HC H 0.060 +H19 70.939002991 41.668998718 28.863000870 R47 47 HC H 0.060 +C10 71.806999207 39.908000946 27.990999222 R47 47 CT C -0.180 +H20 72.475997925 39.736999512 28.809000015 R47 47 HC H 0.060 +H21 72.288002014 39.637001038 27.073999405 R47 47 HC H 0.060 +H22 70.926002502 39.313999176 28.120000839 R47 47 HC H 0.060 +C1 48.151000977 60.715000153 59.205001831 R48 48 CT C -0.180 +H1 47.889999390 60.276000977 60.145000458 R48 48 HC H 0.060 +H2 48.612998962 61.666000366 59.370998383 R48 48 HC H 0.060 +H3 47.268001556 60.846000671 58.616001129 R48 48 HC H 0.060 +C2 49.131999969 59.790000916 58.460998535 R48 48 CT C -0.120 +H4 48.669998169 58.840000153 58.294998169 R48 48 HC H 0.060 +H5 49.393001556 60.229000092 57.520000458 R48 48 HC H 0.060 +C3 50.402999878 59.602001190 59.310001373 R48 48 CT C -0.120 +H6 50.143001556 59.162998199 60.250000000 R48 48 HC H 0.060 +H7 50.866001129 60.554000854 59.474998474 R48 48 HC H 0.060 +C4 51.384998322 58.678001404 58.564998627 R48 48 CT C -0.120 +H8 51.645999908 59.117000580 57.625000000 R48 48 HC H 0.060 +H9 50.923000336 57.727001190 58.400001526 R48 48 HC H 0.060 +C5 52.657001495 58.490001678 59.414001465 R48 48 CT C -0.120 +H10 52.395999908 58.050998688 60.354000092 R48 48 HC H 0.060 +H11 53.118999481 59.439998627 59.580001831 R48 48 HC H 0.060 +C6 53.638000488 57.564998627 58.669998169 R48 48 CT C -0.120 +H12 53.898998260 58.004001617 57.729999542 R48 48 HC H 0.060 +H13 53.175998688 56.615001678 58.504001617 R48 48 HC H 0.060 +C7 54.909000397 57.376998901 59.519001007 R48 48 CT C -0.120 +H14 54.648998260 56.937999725 60.458000183 R48 48 HC H 0.060 +H15 55.370998383 58.326999664 59.683998108 R48 48 HC H 0.060 +C8 55.889999390 56.451999664 58.775001526 R48 48 CT C -0.120 +H16 56.151000977 56.890998840 57.833999634 R48 48 HC H 0.060 +H17 55.429000854 55.500999451 58.609001160 R48 48 HC H 0.060 +C9 57.161998749 56.263999939 59.623001099 R48 48 CT C -0.120 +H18 56.901000977 55.824001312 60.562999725 R48 48 HC H 0.060 +H19 57.624000549 57.215000153 59.789001465 R48 48 HC H 0.060 +C10 58.144001007 55.339000702 58.879001617 R48 48 CT C -0.180 +H20 58.403999329 55.777999878 57.937999725 R48 48 HC H 0.060 +H21 57.680999756 54.388000488 58.714000702 R48 48 HC H 0.060 +H22 59.027000427 55.208999634 59.469001770 R48 48 HC H 0.060 +C1 31.017000198 39.807998657 5.590000153 R49 49 CT C -0.180 +H1 32.047000885 39.652999878 5.833000183 R49 49 HC H 0.060 +H2 30.613000870 38.916000366 5.160999775 R49 49 HC H 0.060 +H3 30.934000015 40.611000061 4.888000011 R49 49 HC H 0.060 +C2 30.235000610 40.162998199 6.868999958 R49 49 CT C -0.120 +H4 30.638999939 41.055000305 7.297999859 R49 49 HC H 0.060 +H5 29.204999924 40.319000244 6.625000000 R49 49 HC H 0.060 +C3 30.354999542 39.006999969 7.879000187 R49 49 CT C -0.120 +H6 31.385000229 38.851001740 8.123000145 R49 49 HC H 0.060 +H7 29.950000763 38.113998413 7.449999809 R49 49 HC H 0.060 +C4 29.572000504 39.360000610 9.157999992 R49 49 CT C -0.120 +H8 28.541999817 39.516998291 8.914999962 R49 49 HC H 0.060 +H9 29.976999283 40.252998352 9.588000298 R49 49 HC H 0.060 +C5 29.691999435 38.203998566 10.168999672 R49 49 CT C -0.120 +H10 30.721000671 38.048999786 10.413000107 R49 49 HC H 0.060 +H11 29.287000656 37.312000275 9.739999771 R49 49 HC H 0.060 +C6 28.909999847 38.558998108 11.447999954 R49 49 CT C -0.120 +H12 27.878999710 38.715000153 11.204999924 R49 49 HC H 0.060 +H13 29.313999176 39.451000214 11.876999855 R49 49 HC H 0.060 +C7 29.028999329 37.402999878 12.458000183 R49 49 CT C -0.120 +H14 30.059000015 37.247001648 12.701999664 R49 49 HC H 0.060 +H15 28.625000000 36.511001587 12.029000282 R49 49 HC H 0.060 +C8 28.246999741 37.756999969 13.737999916 R49 49 CT C -0.120 +H16 27.216999054 37.912998199 13.494000435 R49 49 HC H 0.060 +H17 28.650999069 38.648998260 14.166999817 R49 49 HC H 0.060 +C9 28.367000580 36.601001740 14.748000145 R49 49 CT C -0.120 +H18 29.395999908 36.444999695 14.991999626 R49 49 HC H 0.060 +H19 27.961999893 35.708000183 14.317999840 R49 49 HC H 0.060 +C10 27.583999634 36.953998566 16.027000427 R49 49 CT C -0.180 +H20 26.554000854 37.111000061 15.784000397 R49 49 HC H 0.060 +H21 27.989000320 37.847000122 16.457000732 R49 49 HC H 0.060 +H22 27.666999817 36.151000977 16.729000092 R49 49 HC H 0.060 +C1 21.377000809 15.706000328 49.311000824 R50 50 CT C -0.180 +H1 21.211000443 15.822999954 50.361000061 R50 50 HC H 0.060 +H2 21.259000778 16.650999069 48.823001862 R50 50 HC H 0.060 +H3 20.669000626 15.008999825 48.914001465 R50 50 HC H 0.060 +C2 22.804000854 15.178999901 49.071998596 R50 50 CT C -0.120 +H4 22.920999527 14.234000206 49.560001373 R50 50 HC H 0.060 +H5 22.969999313 15.060999870 48.021999359 R50 50 HC H 0.060 +C3 23.822999954 16.181999207 49.644001007 R50 50 CT C -0.120 +H6 23.658000946 16.298999786 50.694999695 R50 50 HC H 0.060 +H7 23.705999374 17.127000809 49.155998230 R50 50 HC H 0.060 +C4 25.250999451 15.656000137 49.404998779 R50 50 CT C -0.120 +H8 25.416999817 15.538000107 48.354999542 R50 50 HC H 0.060 +H9 25.368000031 14.710000038 49.894001007 R50 50 HC H 0.060 +C5 26.270000458 16.659000397 49.977001190 R50 50 CT C -0.120 +H10 26.104999542 16.775999069 51.027000427 R50 50 HC H 0.060 +H11 26.152999878 17.603000641 49.488998413 R50 50 HC H 0.060 +C6 27.697000504 16.131000519 49.737998962 R50 50 CT C -0.120 +H12 27.864000320 16.013999939 48.687999725 R50 50 HC H 0.060 +H13 27.813999176 15.185999870 50.226001740 R50 50 HC H 0.060 +C7 28.715999603 17.134000778 50.310001373 R50 50 CT C -0.120 +H14 28.551000595 17.250999451 51.360000610 R50 50 HC H 0.060 +H15 28.599000931 18.079000473 49.823001862 R50 50 HC H 0.060 +C8 30.143999100 16.607000351 50.071998596 R50 50 CT C -0.120 +H16 30.309999466 16.489999771 49.020999908 R50 50 HC H 0.060 +H17 30.260999680 15.663000107 50.560001373 R50 50 HC H 0.060 +C9 31.163000107 17.610000610 50.644001007 R50 50 CT C -0.120 +H18 30.997999191 17.728000641 51.694000244 R50 50 HC H 0.060 +H19 31.045999527 18.555999756 50.154998779 R50 50 HC H 0.060 +C10 32.590999603 17.083999634 50.404998779 R50 50 CT C -0.180 +H20 32.756999969 16.965999603 49.354000092 R50 50 HC H 0.060 +H21 32.708999634 16.138999939 50.893001556 R50 50 HC H 0.060 +H22 33.298999786 17.781000137 50.801998138 R50 50 HC H 0.060 +C1 51.589000702 35.789001465 49.939998627 R51 51 CT C -0.180 +H1 52.068000793 36.199001312 49.076999664 R51 51 HC H 0.060 +H2 52.140998840 36.055999756 50.817001343 R51 51 HC H 0.060 +H3 51.550998688 34.722999573 49.854000092 R51 51 HC H 0.060 +C2 50.155998230 36.345001221 50.044998169 R51 51 CT C -0.120 +H4 49.604000092 36.076999664 49.168998718 R51 51 HC H 0.060 +H5 49.675998688 35.933998108 50.909000397 R51 51 HC H 0.060 +C3 50.210998535 37.879001617 50.169998169 R51 51 CT C -0.120 +H6 50.689998627 38.290000916 49.305999756 R51 51 HC H 0.060 +H7 50.763000488 38.146999359 51.047000885 R51 51 HC H 0.060 +C4 48.778999329 38.437000275 50.276000977 R51 51 CT C -0.120 +H8 48.298000336 38.025001526 51.138999939 R51 51 HC H 0.060 +H9 48.227001190 38.168998718 49.397998810 R51 51 HC H 0.060 +C5 48.833000183 39.971000671 50.400001526 R51 51 CT C -0.120 +H10 49.312000275 40.381999969 49.535999298 R51 51 HC H 0.060 +H11 49.384998322 40.237998962 51.276000977 R51 51 HC H 0.060 +C6 47.401000977 40.527000427 50.505001068 R51 51 CT C -0.120 +H12 46.919998169 40.117000580 51.368000031 R51 51 HC H 0.060 +H13 46.848999023 40.259998322 49.629001617 R51 51 HC H 0.060 +C7 47.455001831 42.061000824 50.629001617 R51 51 CT C -0.120 +H14 47.933998108 42.472000122 49.765998840 R51 51 HC H 0.060 +H15 48.006999969 42.328998566 51.505001068 R51 51 HC H 0.060 +C8 46.022998810 42.618999481 50.734001160 R51 51 CT C -0.120 +H16 45.541999817 42.208000183 51.597999573 R51 51 HC H 0.060 +H17 45.471000671 42.351001740 49.858001709 R51 51 HC H 0.060 +C9 46.076999664 44.152999878 50.858001709 R51 51 CT C -0.120 +H18 46.556999207 44.563999176 49.994998932 R51 51 HC H 0.060 +H19 46.629001617 44.421001434 51.736000061 R51 51 HC H 0.060 +C10 44.645000458 44.709999084 50.965000153 R51 51 CT C -0.180 +H20 44.165000916 44.298999786 51.827999115 R51 51 HC H 0.060 +H21 44.092998505 44.443000793 50.087001801 R51 51 HC H 0.060 +H22 44.682998657 45.776000977 51.050998688 R51 51 HC H 0.060 +C1 50.665000916 48.472999573 30.684999466 R52 52 CT C -0.180 +H1 51.155998230 48.636001587 29.747999191 R52 52 HC H 0.060 +H2 51.155998230 47.681999207 31.211999893 R52 52 HC H 0.060 +H3 49.644001007 48.203998566 30.510000229 R52 52 HC H 0.060 +C2 50.719001770 49.762001038 31.524999619 R52 52 CT C -0.120 +H4 50.228000641 50.553001404 30.996999741 R52 52 HC H 0.060 +H5 50.228000641 49.598999023 32.460998535 R52 52 HC H 0.060 +C3 52.188999176 50.147998810 31.777000427 R52 52 CT C -0.120 +H6 52.680000305 50.312000275 30.840999603 R52 52 HC H 0.060 +H7 52.680000305 49.356998444 32.305000305 R52 52 HC H 0.060 +C4 52.243999481 51.437000275 32.618000031 R52 52 CT C -0.120 +H8 51.751998901 51.273998260 33.554000854 R52 52 HC H 0.060 +H9 51.752998352 52.228000641 32.090000153 R52 52 HC H 0.060 +C5 53.713001251 51.823001862 32.869998932 R52 52 CT C -0.120 +H10 54.205001831 51.986999512 31.934000015 R52 52 HC H 0.060 +H11 54.205001831 51.033000946 33.396999359 R52 52 HC H 0.060 +C6 53.768001556 53.112998962 33.709999084 R52 52 CT C -0.120 +H12 53.277000427 52.950000763 34.646999359 R52 52 HC H 0.060 +H13 53.277000427 53.902999878 33.182998657 R52 52 HC H 0.060 +C7 55.236999512 53.499000549 33.962001801 R52 52 CT C -0.120 +H14 55.729000092 53.662998199 33.026000977 R52 52 HC H 0.060 +H15 55.728000641 52.708000183 34.488998413 R52 52 HC H 0.060 +C8 55.291999817 54.789001465 34.801998138 R52 52 CT C -0.120 +H16 54.800998688 54.625999451 35.738998413 R52 52 HC H 0.060 +H17 54.800998688 55.578998566 34.275001526 R52 52 HC H 0.060 +C9 56.762001038 55.174999237 35.054000854 R52 52 CT C -0.120 +H18 57.252998352 55.339000702 34.118000031 R52 52 HC H 0.060 +H19 57.252998352 54.383998871 35.582000732 R52 52 HC H 0.060 +C10 56.817001343 56.464000702 35.895000458 R52 52 CT C -0.180 +H20 56.325000763 56.300998688 36.832000732 R52 52 HC H 0.060 +H21 56.326000214 57.255001068 35.367000580 R52 52 HC H 0.060 +H22 57.838001251 56.731998444 36.069999695 R52 52 HC H 0.060 +C1 25.746999741 62.506000519 58.058998108 R53 53 CT C -0.180 +H1 25.002000809 62.611000061 58.819000244 R53 53 HC H 0.060 +H2 25.375999451 62.902000427 57.137001038 R53 53 HC H 0.060 +H3 25.985000610 61.471000671 57.932998657 R53 53 HC H 0.060 +C2 27.014999390 63.275001526 58.474998474 R53 53 CT C -0.120 +H4 27.385999680 62.880001068 59.396999359 R53 53 HC H 0.060 +H5 27.761999130 63.169998169 57.715999603 R53 53 HC H 0.060 +C3 26.673999786 64.765998840 58.655998230 R53 53 CT C -0.120 +H6 25.927999496 64.872001648 59.416000366 R53 53 HC H 0.060 +H7 26.302999496 65.162002563 57.733001709 R53 53 HC H 0.060 +C4 27.941999435 65.536003113 59.070999146 R53 53 CT C -0.120 +H8 28.688999176 65.430999756 58.312000275 R53 53 HC H 0.060 +H9 28.312999725 65.140998840 59.993999481 R53 53 HC H 0.060 +C5 27.600999832 67.027000427 59.252998352 R53 53 CT C -0.120 +H10 26.854999542 67.133003235 60.012001038 R53 53 HC H 0.060 +H11 27.229999542 67.422996521 58.331001282 R53 53 HC H 0.060 +C6 28.868999481 67.795997620 59.667999268 R53 53 CT C -0.120 +H12 29.614999771 67.692001343 58.909000397 R53 53 HC H 0.060 +H13 29.239999771 67.401000977 60.590000153 R53 53 HC H 0.060 +C7 28.527000427 69.287002563 59.849998474 R53 53 CT C -0.120 +H14 27.781999588 69.392997742 60.609001160 R53 53 HC H 0.060 +H15 28.156000137 69.682998657 58.928001404 R53 53 HC H 0.060 +C8 29.795000076 70.056999207 60.265998840 R53 53 CT C -0.120 +H16 30.541999817 69.950996399 59.506000519 R53 53 HC H 0.060 +H17 30.166000366 69.661003113 61.187999725 R53 53 HC H 0.060 +C9 29.454000473 71.547996521 60.446998596 R53 53 CT C -0.120 +H18 28.708000183 71.652999878 61.206001282 R53 53 HC H 0.060 +H19 29.083000183 71.944000244 59.523998260 R53 53 HC H 0.060 +C10 30.722000122 72.318000793 60.861999512 R53 53 CT C -0.180 +H20 31.468000412 72.211997986 60.103000641 R53 53 HC H 0.060 +H21 31.091999054 71.921997070 61.784999847 R53 53 HC H 0.060 +H22 30.483999252 73.353996277 60.987998962 R53 53 HC H 0.060 +C1 59.730998993 64.929000854 31.243000031 R54 54 CT C -0.180 +H1 59.354999542 65.897003174 31.499000549 R54 54 HC H 0.060 +H2 60.118000031 64.948997498 30.246000290 R54 54 HC H 0.060 +H3 58.938999176 64.211997986 31.304000854 R54 54 HC H 0.060 +C2 60.853000641 64.538002014 32.222999573 R54 54 CT C -0.120 +H4 60.465000153 64.517997742 33.219001770 R54 54 HC H 0.060 +H5 61.228000641 63.569000244 31.966999054 R54 54 HC H 0.060 +C3 61.992000580 65.569000244 32.134998322 R54 54 CT C -0.120 +H6 61.618000031 66.538002014 32.390998840 R54 54 HC H 0.060 +H7 62.381000519 65.588996887 31.138000488 R54 54 HC H 0.060 +C4 63.116001129 65.178001404 33.113998413 R54 54 CT C -0.120 +H8 63.491001129 64.208999634 32.858001709 R54 54 HC H 0.060 +H9 62.727001190 65.158996582 34.111999512 R54 54 HC H 0.060 +C5 64.254997253 66.209999084 33.027000427 R54 54 CT C -0.120 +H10 63.881000519 67.179000854 33.283000946 R54 54 HC H 0.060 +H11 64.642997742 66.230003357 32.029998779 R54 54 HC H 0.060 +C6 65.376998901 65.819000244 34.006000519 R54 54 CT C -0.120 +H12 65.752998352 64.849998474 33.750999451 R54 54 HC H 0.060 +H13 64.989997864 65.799003601 35.002998352 R54 54 HC H 0.060 +C7 66.516998291 66.849998474 33.918998718 R54 54 CT C -0.120 +H14 66.141998291 67.819000244 34.174999237 R54 54 HC H 0.060 +H15 66.904998779 66.870002747 32.922000885 R54 54 HC H 0.060 +C8 67.639999390 66.459999084 34.898998260 R54 54 CT C -0.120 +H16 68.014999390 65.490997314 34.643001556 R54 54 HC H 0.060 +H17 67.251998901 66.440002441 35.895999908 R54 54 HC H 0.060 +C9 68.779998779 67.490997314 34.811000824 R54 54 CT C -0.120 +H18 68.404998779 68.459999084 35.068000793 R54 54 HC H 0.060 +H19 69.167999268 67.511001587 33.813999176 R54 54 HC H 0.060 +C10 69.902999878 67.099998474 35.790000916 R54 54 CT C -0.180 +H20 70.277999878 66.130996704 35.534999847 R54 54 HC H 0.060 +H21 69.514999390 67.081001282 36.787998199 R54 54 HC H 0.060 +H22 70.694999695 67.817001343 35.729999542 R54 54 HC H 0.060 +C1 74.906997681 16.143999100 58.212001801 R55 55 CT C -0.180 +H1 75.010002136 16.961999893 58.894001007 R55 55 HC H 0.060 +H2 75.744003296 15.486000061 58.312999725 R55 55 HC H 0.060 +H3 74.864997864 16.517999649 57.210998535 R55 55 HC H 0.060 +C2 73.609001160 15.376000404 58.526000977 R55 55 CT C -0.120 +H4 72.772003174 16.034000397 58.425998688 R55 55 HC H 0.060 +H5 73.503997803 14.557999611 57.844001770 R55 55 HC H 0.060 +C3 73.668998718 14.838000298 59.967998505 R55 55 CT C -0.120 +H6 73.773002625 15.654999733 60.650001526 R55 55 HC H 0.060 +H7 74.507003784 14.178999901 60.069000244 R55 55 HC H 0.060 +C4 72.372001648 14.067999840 60.283000946 R55 55 CT C -0.120 +H8 72.266998291 13.250000000 59.601001740 R55 55 HC H 0.060 +H9 71.533996582 14.727000237 60.181999207 R55 55 HC H 0.060 +C5 72.431999207 13.529999733 61.724998474 R55 55 CT C -0.120 +H10 72.536003113 14.347000122 62.407001495 R55 55 HC H 0.060 +H11 73.268997192 12.871999741 61.825000763 R55 55 HC H 0.060 +C6 71.134002686 12.762000084 62.039001465 R55 55 CT C -0.120 +H12 71.029998779 11.942999840 61.356998444 R55 55 HC H 0.060 +H13 70.296997070 13.418999672 61.937999725 R55 55 HC H 0.060 +C7 71.194000244 12.222999573 63.479999542 R55 55 CT C -0.120 +H14 71.297996521 13.041000366 64.163002014 R55 55 HC H 0.060 +H15 72.030998230 11.565999985 63.581001282 R55 55 HC H 0.060 +C8 69.897003174 11.454999924 63.796001434 R55 55 CT C -0.120 +H16 69.791999817 10.637000084 63.112998962 R55 55 HC H 0.060 +H17 69.058998108 12.112000465 63.694999695 R55 55 HC H 0.060 +C9 69.956001282 10.916999817 65.236999512 R55 55 CT C -0.120 +H18 70.059997559 11.734000206 65.918998718 R55 55 HC H 0.060 +H19 70.793998718 10.258000374 65.337997437 R55 55 HC H 0.060 +C10 68.658996582 10.147000313 65.552001953 R55 55 CT C -0.180 +H20 68.555000305 9.329000473 64.870002747 R55 55 HC H 0.060 +H21 67.821998596 10.805999756 65.450996399 R55 55 HC H 0.060 +H22 68.700996399 9.772999763 66.554000854 R55 55 HC H 0.060 +C1 14.845000267 72.796997070 46.861000061 R56 56 CT C -0.180 +H1 15.413000107 72.387001038 47.668998718 R56 56 HC H 0.060 +H2 15.401000023 73.583000183 46.395000458 R56 56 HC H 0.060 +H3 13.923000336 73.188003540 47.236999512 R56 56 HC H 0.060 +C2 14.550000191 71.694000244 45.827999115 R56 56 CT C -0.120 +H4 13.993000031 70.907997131 46.294998169 R56 56 HC H 0.060 +H5 13.979999542 72.103996277 45.020999908 R56 56 HC H 0.060 +C3 15.876999855 71.130996704 45.286998749 R56 56 CT C -0.120 +H6 16.447000504 70.721000671 46.094001770 R56 56 HC H 0.060 +H7 16.434000015 71.916999817 44.819999695 R56 56 HC H 0.060 +C4 15.583000183 70.027999878 44.252998352 R56 56 CT C -0.120 +H8 15.012999535 70.438003540 43.444999695 R56 56 HC H 0.060 +H9 15.027000427 69.240997314 44.720001221 R56 56 HC H 0.060 +C5 16.910999298 69.464996338 43.710998535 R56 56 CT C -0.120 +H10 17.479999542 69.054000854 44.518001556 R56 56 HC H 0.060 +H11 17.466999054 70.250000000 43.244998932 R56 56 HC H 0.060 +C6 16.615999222 68.361000061 42.678001404 R56 56 CT C -0.120 +H12 16.047000885 68.771003723 41.869998932 R56 56 HC H 0.060 +H13 16.059000015 67.575996399 43.145000458 R56 56 HC H 0.060 +C7 17.943000793 67.799003601 42.137001038 R56 56 CT C -0.120 +H14 18.513000488 67.388000488 42.944000244 R56 56 HC H 0.060 +H15 18.500000000 68.583999634 41.671001434 R56 56 HC H 0.060 +C8 17.649000168 66.694000244 41.104000092 R56 56 CT C -0.120 +H16 17.079000473 67.103996277 40.296001434 R56 56 HC H 0.060 +H17 17.093000412 65.908996582 41.569999695 R56 56 HC H 0.060 +C9 18.976999283 66.132003784 40.562000275 R56 56 CT C -0.120 +H18 19.545999527 65.721000671 41.368999481 R56 56 HC H 0.060 +H19 19.533000946 66.917999268 40.095001221 R56 56 HC H 0.060 +C10 18.683000565 65.027999878 39.527999878 R56 56 CT C -0.180 +H20 18.113000870 65.438003540 38.720001221 R56 56 HC H 0.060 +H21 18.125999451 64.241996765 39.994998932 R56 56 HC H 0.060 +H22 19.604999542 64.637001038 39.152000427 R56 56 HC H 0.060 +C1 26.599000931 58.984001160 21.566999435 R57 57 CT C -0.180 +H1 25.854999542 59.451000214 22.177999496 R57 57 HC H 0.060 +H2 26.531000137 59.363998413 20.569999695 R57 57 HC H 0.060 +H3 26.438999176 57.925998688 21.558000565 R57 57 HC H 0.060 +C2 27.996000290 59.285999298 22.138999939 R57 57 CT C -0.120 +H4 28.063999176 58.907001495 23.136999130 R57 57 HC H 0.060 +H5 28.740999222 58.818000793 21.527999878 R57 57 HC H 0.060 +C3 28.226999283 60.808998108 22.152000427 R57 57 CT C -0.120 +H6 27.482999802 61.277000427 22.763000488 R57 57 HC H 0.060 +H7 28.159999847 61.188999176 21.153999329 R57 57 HC H 0.060 +C4 29.625000000 61.111999512 22.722999573 R57 57 CT C -0.120 +H8 30.368999481 60.644001007 22.113000870 R57 57 HC H 0.060 +H9 29.691999435 60.731998444 23.722000122 R57 57 HC H 0.060 +C5 29.854999542 62.634998322 22.736000061 R57 57 CT C -0.120 +H10 29.111999512 63.102001190 23.347000122 R57 57 HC H 0.060 +H11 29.788000107 63.013999939 21.739000320 R57 57 HC H 0.060 +C6 31.253000259 62.936000824 23.308000565 R57 57 CT C -0.120 +H12 31.996999741 62.469001770 22.697999954 R57 57 HC H 0.060 +H13 31.319999695 62.556999207 24.305999756 R57 57 HC H 0.060 +C7 31.482999802 64.458999634 23.320999146 R57 57 CT C -0.120 +H14 30.739999771 64.927001953 23.931999207 R57 57 HC H 0.060 +H15 31.416000366 64.838996887 22.323999405 R57 57 HC H 0.060 +C8 32.881000519 64.762001038 23.892999649 R57 57 CT C -0.120 +H16 33.625000000 64.293998718 23.283000946 R57 57 HC H 0.060 +H17 32.948001862 64.382003784 24.891000748 R57 57 HC H 0.060 +C9 33.111000061 66.285003662 23.906000137 R57 57 CT C -0.120 +H18 32.368000031 66.752998352 24.517000198 R57 57 HC H 0.060 +H19 33.043998718 66.664001465 22.908000946 R57 57 HC H 0.060 +C10 34.509998322 66.587997437 24.476999283 R57 57 CT C -0.180 +H20 35.254001617 66.120002747 23.867000580 R57 57 HC H 0.060 +H21 34.576000214 66.208000183 25.475999832 R57 57 HC H 0.060 +H22 34.668998718 67.646003723 24.486000061 R57 57 HC H 0.060 +C1 77.933998108 31.572000504 29.542999268 R58 58 CT C -0.180 +H1 77.700996399 32.554000854 29.188999176 R58 58 HC H 0.060 +H2 78.834999084 31.604999542 30.118000031 R58 58 HC H 0.060 +H3 78.067001343 30.915000916 28.708999634 R58 58 HC H 0.060 +C2 76.780998230 31.055999756 30.423000336 R58 58 CT C -0.120 +H4 75.879997253 31.023000717 29.847999573 R58 58 HC H 0.060 +H5 77.013999939 30.072999954 30.775999069 R58 58 HC H 0.060 +C3 76.589996338 32.000999451 31.624000549 R58 58 CT C -0.120 +H6 76.357002258 32.983001709 31.271999359 R58 58 HC H 0.060 +H7 77.491996765 32.033000946 32.200000763 R58 58 HC H 0.060 +C4 75.438003540 31.483999252 32.506000519 R58 58 CT C -0.120 +H8 75.670997620 30.500999451 32.859001160 R58 58 HC H 0.060 +H9 74.536003113 31.452999115 31.930000305 R58 58 HC H 0.060 +C5 75.247001648 32.429000854 33.707000732 R58 58 CT C -0.120 +H10 75.013000488 33.411998749 33.354000092 R58 58 HC H 0.060 +H11 76.148002625 32.462001801 34.282001495 R58 58 HC H 0.060 +C6 74.094001770 31.913000107 34.587001801 R58 58 CT C -0.120 +H12 74.327003479 30.930000305 34.941001892 R58 58 HC H 0.060 +H13 73.193000793 31.879999161 34.012001038 R58 58 HC H 0.060 +C7 73.902999878 32.858001709 35.787998199 R58 58 CT C -0.120 +H14 73.668998718 33.840000153 35.436000824 R58 58 HC H 0.060 +H15 74.804000854 32.889999390 36.363998413 R58 58 HC H 0.060 +C8 72.750000000 32.341999054 36.669998169 R58 58 CT C -0.120 +H16 72.983001709 31.358999252 37.022998810 R58 58 HC H 0.060 +H17 71.848999023 32.310001373 36.094001770 R58 58 HC H 0.060 +C9 72.558998108 33.286998749 37.870998383 R58 58 CT C -0.120 +H18 72.324996948 34.269001007 37.518001556 R58 58 HC H 0.060 +H19 73.460998535 33.319000244 38.445999146 R58 58 HC H 0.060 +C10 71.405998230 32.770000458 38.751998901 R58 58 CT C -0.180 +H20 71.638999939 31.787000656 39.104999542 R58 58 HC H 0.060 +H21 70.503997803 32.738998413 38.176998138 R58 58 HC H 0.060 +H22 71.274002075 33.426998138 39.587001801 R58 58 HC H 0.060 +C1 63.180000305 41.269001007 29.048999786 R59 59 CT C -0.180 +H1 62.324001312 41.129001617 28.423000336 R59 59 HC H 0.060 +H2 63.824001312 42.005001068 28.614999771 R59 59 HC H 0.060 +H3 63.708000183 40.342998505 29.142000198 R59 59 HC H 0.060 +C2 62.724998474 41.742000580 30.441999435 R59 59 CT C -0.120 +H4 62.082000732 41.006000519 30.875999451 R59 59 HC H 0.060 +H5 63.582000732 41.881000519 31.069000244 R59 59 HC H 0.060 +C3 61.965000153 43.075000763 30.308000565 R59 59 CT C -0.120 +H6 61.109001160 42.936000824 29.681999207 R59 59 HC H 0.060 +H7 62.610000610 43.811000824 29.874000549 R59 59 HC H 0.060 +C4 61.511001587 43.548999786 31.701999664 R59 59 CT C -0.120 +H8 62.367000580 43.687999725 32.327999115 R59 59 HC H 0.060 +H9 60.866001129 42.812999725 32.134998322 R59 59 HC H 0.060 +C5 60.750999451 44.881999969 31.568000793 R59 59 CT C -0.120 +H10 59.895000458 44.743000031 30.941999435 R59 59 HC H 0.060 +H11 61.395000458 45.617000580 31.134000778 R59 59 HC H 0.060 +C6 60.296001434 45.354999542 32.960998535 R59 59 CT C -0.120 +H12 61.152000427 45.493999481 33.588001251 R59 59 HC H 0.060 +H13 59.652999878 44.618999481 33.395000458 R59 59 HC H 0.060 +C7 59.535999298 46.687000275 32.826999664 R59 59 CT C -0.120 +H14 58.680000305 46.548000336 32.201000214 R59 59 HC H 0.060 +H15 60.180000305 47.423000336 32.393001556 R59 59 HC H 0.060 +C8 59.081001282 47.160999298 34.220001221 R59 59 CT C -0.120 +H16 59.937000275 47.299999237 34.847000122 R59 59 HC H 0.060 +H17 58.437000275 46.424999237 34.653999329 R59 59 HC H 0.060 +C9 58.320999146 48.493999481 34.085998535 R59 59 CT C -0.120 +H18 57.465000153 48.354999542 33.459999084 R59 59 HC H 0.060 +H19 58.965999603 49.229999542 33.652000427 R59 59 HC H 0.060 +C10 57.867000580 48.967998505 35.479999542 R59 59 CT C -0.180 +H20 58.722999573 49.106998444 36.106998444 R59 59 HC H 0.060 +H21 57.222000122 48.231998444 35.914001465 R59 59 HC H 0.060 +H22 57.339000702 49.894001007 35.386001587 R59 59 HC H 0.060 +C1 44.259998322 7.271999836 45.708999634 R60 60 CT C -0.180 +H1 43.673999786 7.611999989 44.881999969 R60 60 HC H 0.060 +H2 44.769001007 6.370999813 45.439998627 R60 60 HC H 0.060 +H3 43.619998932 7.083000183 46.546001434 R60 60 HC H 0.060 +C2 45.291000366 8.350999832 46.087001801 R60 60 CT C -0.120 +H4 44.782001495 9.253000259 46.355998993 R60 60 HC H 0.060 +H5 45.876998901 8.010999680 46.915000916 R60 60 HC H 0.060 +C3 46.213001251 8.623000145 44.882999420 R60 60 CT C -0.120 +H6 45.626998901 8.963000298 44.055000305 R60 60 HC H 0.060 +H7 46.722999573 7.721000195 44.612998962 R60 60 HC H 0.060 +C4 47.245998383 9.701999664 45.259998322 R60 60 CT C -0.120 +H8 47.831001282 9.362000465 46.088001251 R60 60 HC H 0.060 +H9 46.736000061 10.604000092 45.528999329 R60 60 HC H 0.060 +C5 48.166999817 9.972999573 44.055999756 R60 60 CT C -0.120 +H10 47.582000732 10.312999725 43.228000641 R60 60 HC H 0.060 +H11 48.675998688 9.071999550 43.785999298 R60 60 HC H 0.060 +C6 49.199001312 11.052000046 44.432998657 R60 60 CT C -0.120 +H12 49.784999847 10.713000298 45.261001587 R60 60 HC H 0.060 +H13 48.688999176 11.954000473 44.702999115 R60 60 HC H 0.060 +C7 50.119998932 11.324000359 43.229000092 R60 60 CT C -0.120 +H14 49.534999847 11.663999557 42.401000977 R60 60 HC H 0.060 +H15 50.629001617 10.421999931 42.959999084 R60 60 HC H 0.060 +C8 51.152000427 12.402999878 43.605998993 R60 60 CT C -0.120 +H16 51.737998962 12.062999725 44.433998108 R60 60 HC H 0.060 +H17 50.643001556 13.305000305 43.875000000 R60 60 HC H 0.060 +C9 52.074001312 12.675000191 42.402000427 R60 60 CT C -0.120 +H18 51.487998962 13.015000343 41.574001312 R60 60 HC H 0.060 +H19 52.583000183 11.772999763 42.132999420 R60 60 HC H 0.060 +C10 53.105998993 13.753999710 42.778999329 R60 60 CT C -0.180 +H20 53.692001343 13.413999557 43.606998444 R60 60 HC H 0.060 +H21 52.597000122 14.656000137 43.048000336 R60 60 HC H 0.060 +H22 53.745998383 13.942000389 41.942001343 R60 60 HC H 0.060 +C1 37.273998260 75.587997437 31.549999237 R61 61 CT C -0.180 +H1 37.562000275 74.737998962 30.969999313 R61 61 HC H 0.060 +H2 37.058998108 75.280998230 32.551998138 R61 61 HC H 0.060 +H3 36.402000427 76.035003662 31.120000839 R61 61 HC H 0.060 +C2 38.422000885 76.614997864 31.562999725 R61 61 CT C -0.120 +H4 38.637001038 76.921997070 30.561000824 R61 61 HC H 0.060 +H5 38.133998871 77.466003418 32.143001556 R61 61 HC H 0.060 +C3 39.676998138 75.972000122 32.182998657 R61 61 CT C -0.120 +H6 39.965999603 75.121002197 31.601999283 R61 61 HC H 0.060 +H7 39.462001801 75.665000916 33.185001373 R61 61 HC H 0.060 +C4 40.826000214 76.998001099 32.195999146 R61 61 CT C -0.120 +H8 40.536998749 77.849998474 32.776000977 R61 61 HC H 0.060 +H9 41.041000366 77.305000305 31.194000244 R61 61 HC H 0.060 +C5 42.081001282 76.355003357 32.816001892 R61 61 CT C -0.120 +H10 42.369998932 75.504997253 32.236000061 R61 61 HC H 0.060 +H11 41.866001129 76.047996521 33.818000793 R61 61 HC H 0.060 +C6 43.229000092 77.382003784 32.827999115 R61 61 CT C -0.120 +H12 42.941001892 78.233001709 33.409000397 R61 61 HC H 0.060 +H13 43.443000793 77.689002991 31.826999664 R61 61 HC H 0.060 +C7 44.484001160 76.738998413 33.448001862 R61 61 CT C -0.120 +H14 44.772998810 75.888000488 32.868000031 R61 61 HC H 0.060 +H15 44.269001007 76.431999207 34.450000763 R61 61 HC H 0.060 +C8 45.632999420 77.764999390 33.460998535 R61 61 CT C -0.120 +H16 45.344001770 78.615997314 34.041000366 R61 61 HC H 0.060 +H17 45.847000122 78.071998596 32.458999634 R61 61 HC H 0.060 +C9 46.888000488 77.122001648 34.081001282 R61 61 CT C -0.120 +H18 47.176998138 76.271003723 33.500000000 R61 61 HC H 0.060 +H19 46.673000336 76.815002441 35.083999634 R61 61 HC H 0.060 +C10 48.036998749 78.148002625 34.094001770 R61 61 CT C -0.180 +H20 47.748001099 79.000000000 34.674999237 R61 61 HC H 0.060 +H21 48.250999451 78.455001831 33.091999054 R61 61 HC H 0.060 +H22 48.908000946 77.702003479 34.525001526 R61 61 HC H 0.060 +C1 70.427001953 44.090000153 32.025001526 R62 62 CT C -0.180 +H1 69.814002991 44.126998901 31.149999619 R62 62 HC H 0.060 +H2 69.808998108 44.129001617 32.896999359 R62 62 HC H 0.060 +H3 71.097999573 44.923999786 32.026000977 R62 62 HC H 0.060 +C2 71.237998962 42.779998779 32.028999329 R62 62 CT C -0.120 +H4 71.857002258 42.741001129 31.156999588 R62 62 HC H 0.060 +H5 71.852996826 42.743999481 32.903999329 R62 62 HC H 0.060 +C3 70.273002625 41.580001831 32.027999878 R62 62 CT C -0.120 +H6 69.658996582 41.616001129 31.152999878 R62 62 HC H 0.060 +H7 69.654998779 41.618999481 32.901000977 R62 62 HC H 0.060 +C4 71.083000183 40.270000458 32.033000946 R62 62 CT C -0.120 +H8 71.697998047 40.233001709 32.908000946 R62 62 HC H 0.060 +H9 71.702003479 40.230998993 31.159999847 R62 62 HC H 0.060 +C5 70.119003296 39.069999695 32.032001495 R62 62 CT C -0.120 +H10 69.504997253 39.105998993 31.156999588 R62 62 HC H 0.060 +H11 69.500000000 39.109001160 32.903999329 R62 62 HC H 0.060 +C6 70.929000854 37.759998322 32.035999298 R62 62 CT C -0.120 +H12 71.542999268 37.722999573 32.910999298 R62 62 HC H 0.060 +H13 71.547996521 37.721000671 31.163999557 R62 62 HC H 0.060 +C7 69.963996887 36.560001373 32.034999847 R62 62 CT C -0.120 +H14 69.350997925 36.596000671 31.159999847 R62 62 HC H 0.060 +H15 69.346000671 36.598999023 32.907001495 R62 62 HC H 0.060 +C8 70.775001526 35.250000000 32.039001465 R62 62 CT C -0.120 +H16 71.388999939 35.213001251 32.915000916 R62 62 HC H 0.060 +H17 71.392997742 35.210998535 31.167999268 R62 62 HC H 0.060 +C9 69.809997559 34.049999237 32.037998199 R62 62 CT C -0.120 +H18 69.195999146 34.085998535 31.163000107 R62 62 HC H 0.060 +H19 69.191001892 34.089000702 32.910999298 R62 62 HC H 0.060 +C10 70.620002747 32.740001678 32.042999268 R62 62 CT C -0.180 +H20 71.234001160 32.702999115 32.918998718 R62 62 HC H 0.060 +H21 71.238998413 32.700000763 31.170999527 R62 62 HC H 0.060 +H22 69.948997498 31.906000137 32.042999268 R62 62 HC H 0.060 +C1 60.741001129 76.519996643 37.936000824 R63 63 CT C -0.180 +H1 60.493999481 76.065002441 37.000000000 R63 63 HC H 0.060 +H2 60.076000214 76.162002563 38.693000793 R63 63 HC H 0.060 +H3 60.646999359 77.583000183 37.851001740 R63 63 HC H 0.060 +C2 62.189998627 76.162002563 38.313999176 R63 63 CT C -0.120 +H4 62.854999542 76.519996643 37.555999756 R63 63 HC H 0.060 +H5 62.437999725 76.617996216 39.250000000 R63 63 HC H 0.060 +C3 62.325000763 74.633003235 38.436000824 R63 63 CT C -0.120 +H6 62.077999115 74.177001953 37.500000000 R63 63 HC H 0.060 +H7 61.659999847 74.275001526 39.194000244 R63 63 HC H 0.060 +C4 63.773998260 74.274002075 38.814998627 R63 63 CT C -0.120 +H8 64.022003174 74.730003357 39.750999451 R63 63 HC H 0.060 +H9 64.440002441 74.630996704 38.055999756 R63 63 HC H 0.060 +C5 63.909000397 72.745002747 38.937000275 R63 63 CT C -0.120 +H10 63.661998749 72.289001465 38.000999451 R63 63 HC H 0.060 +H11 63.243999481 72.387001038 39.694000244 R63 63 HC H 0.060 +C6 65.359001160 72.387001038 39.314998627 R63 63 CT C -0.120 +H12 65.606002808 72.841003418 40.250999451 R63 63 HC H 0.060 +H13 66.024002075 72.744003296 38.556999207 R63 63 HC H 0.060 +C7 65.494003296 70.857002258 39.437000275 R63 63 CT C -0.120 +H14 65.247001648 70.402000427 38.500999451 R63 63 HC H 0.060 +H15 64.828002930 70.500000000 40.194000244 R63 63 HC H 0.060 +C8 66.943000793 70.498001099 39.814998627 R63 63 CT C -0.120 +H16 67.191001892 70.954002380 40.750999451 R63 63 HC H 0.060 +H17 67.608001709 70.856002808 39.056999207 R63 63 HC H 0.060 +C9 67.078002930 68.969001770 39.937000275 R63 63 CT C -0.120 +H18 66.831001282 68.513000488 39.000999451 R63 63 HC H 0.060 +H19 66.413002014 68.611999512 40.694999695 R63 63 HC H 0.060 +C10 68.527000427 68.610000610 40.316001892 R63 63 CT C -0.180 +H20 68.775001526 69.066001892 41.251998901 R63 63 HC H 0.060 +H21 69.193000793 68.968002319 39.556999207 R63 63 HC H 0.060 +H22 68.621002197 67.547996521 40.400001526 R63 63 HC H 0.060 +C1 47.751998901 21.204000473 43.104000092 R64 64 CT C -0.180 +H1 48.407001495 21.038999557 42.275001526 R64 64 HC H 0.060 +H2 47.931999207 22.174999237 43.513999939 R64 64 HC H 0.060 +H3 47.930999756 20.461000443 43.853000641 R64 64 HC H 0.060 +C2 46.289001465 21.110000610 42.630001068 R64 64 CT C -0.120 +H4 46.109001160 20.138999939 42.220001221 R64 64 HC H 0.060 +H5 45.633998871 21.274000168 43.459999084 R64 64 HC H 0.060 +C3 46.030998230 22.179000854 41.551998138 R64 64 CT C -0.120 +H6 46.685001373 22.014999390 40.722000122 R64 64 HC H 0.060 +H7 46.210998535 23.150999069 41.963001251 R64 64 HC H 0.060 +C4 44.568000793 22.086999893 41.077999115 R64 64 CT C -0.120 +H8 43.911998749 22.250999451 41.908000946 R64 64 HC H 0.060 +H9 44.388000488 21.114999771 40.666999817 R64 64 HC H 0.060 +C5 44.308998108 23.156000137 40.000000000 R64 64 CT C -0.120 +H10 44.964000702 22.992000580 39.169998169 R64 64 HC H 0.060 +H11 44.490001678 24.127000809 40.410999298 R64 64 HC H 0.060 +C6 42.847000122 23.062999725 39.526000977 R64 64 CT C -0.120 +H12 42.191001892 23.226999283 40.355998993 R64 64 HC H 0.060 +H13 42.666000366 22.091999054 39.116001129 R64 64 HC H 0.060 +C7 42.588001251 24.131999969 38.449001312 R64 64 CT C -0.120 +H14 43.243000031 23.968000412 37.618999481 R64 64 HC H 0.060 +H15 42.769001007 25.103000641 38.859001160 R64 64 HC H 0.060 +C8 41.125999451 24.038999557 37.973999023 R64 64 CT C -0.120 +H16 40.470001221 24.202999115 38.804000854 R64 64 HC H 0.060 +H17 40.944999695 23.068000793 37.563999176 R64 64 HC H 0.060 +C9 40.867000580 25.107999802 36.895999908 R64 64 CT C -0.120 +H18 41.521999359 24.944000244 36.066001892 R64 64 HC H 0.060 +H19 41.047000885 26.079999924 37.306999207 R64 64 HC H 0.060 +C10 39.403999329 25.016000748 36.422000885 R64 64 CT C -0.180 +H20 38.749000549 25.180000305 37.251998901 R64 64 HC H 0.060 +H21 39.223999023 24.044000626 36.011001587 R64 64 HC H 0.060 +H22 39.224998474 25.759000778 35.673000336 R64 64 HC H 0.060 +C1 38.997001648 49.764999390 14.315999985 R65 65 CT C -0.180 +H1 38.551998138 49.377998352 15.208000183 R65 65 HC H 0.060 +H2 38.729999542 49.146999359 13.484999657 R65 65 HC H 0.060 +H3 40.062000275 49.776000977 14.425000191 R65 65 HC H 0.060 +C2 38.493000031 51.200000763 14.071000099 R65 65 CT C -0.120 +H4 38.759998322 51.819000244 14.902000427 R65 65 HC H 0.060 +H5 38.938999176 51.588001251 13.178999901 R65 65 HC H 0.060 +C3 36.960998535 51.183998108 13.913999557 R65 65 CT C -0.120 +H6 36.514999390 50.797000885 14.805000305 R65 65 HC H 0.060 +H7 36.694000244 50.564998627 13.081999779 R65 65 HC H 0.060 +C4 36.456001282 52.618999481 13.668000221 R65 65 CT C -0.120 +H8 36.902000427 53.006999969 12.776000023 R65 65 HC H 0.060 +H9 36.722999573 53.236999512 14.500000000 R65 65 HC H 0.060 +C5 34.923999786 52.603000641 13.510999680 R65 65 CT C -0.120 +H10 34.477001190 52.215999603 14.402000427 R65 65 HC H 0.060 +H11 34.657001495 51.984001160 12.680000305 R65 65 HC H 0.060 +C6 34.418998718 54.036998749 13.265999794 R65 65 CT C -0.120 +H12 34.865001678 54.425998688 12.373999596 R65 65 HC H 0.060 +H13 34.686000824 54.655998230 14.095999718 R65 65 HC H 0.060 +C7 32.887001038 54.021999359 13.107999802 R65 65 CT C -0.120 +H14 32.441001892 53.634998322 14.000000000 R65 65 HC H 0.060 +H15 32.619998932 53.402999878 12.277999878 R65 65 HC H 0.060 +C8 32.381999969 55.456001282 12.862999916 R65 65 CT C -0.120 +H16 32.827999115 55.845001221 11.972000122 R65 65 HC H 0.060 +H17 32.648998260 56.075000763 13.694000244 R65 65 HC H 0.060 +C9 30.850000381 55.441001892 12.706000328 R65 65 CT C -0.120 +H18 30.403999329 55.054000854 13.597999573 R65 65 HC H 0.060 +H19 30.583000183 54.821998596 11.873999596 R65 65 HC H 0.060 +C10 30.344999313 56.875000000 12.460000038 R65 65 CT C -0.180 +H20 30.791000366 57.263000488 11.567999840 R65 65 HC H 0.060 +H21 30.611999512 57.493999481 13.291999817 R65 65 HC H 0.060 +H22 29.280000687 56.863998413 12.350999832 R65 65 HC H 0.060 +C1 24.346000671 66.746002197 31.724000931 R66 66 CT C -0.180 +H1 23.825000763 65.816001892 31.635000229 R66 66 HC H 0.060 +H2 24.107000351 67.199996948 32.662998199 R66 66 HC H 0.060 +H3 24.052000046 67.397003174 30.927999496 R66 66 HC H 0.060 +C2 25.863000870 66.494003296 31.646999359 R66 66 CT C -0.120 +H4 26.101999283 66.040000916 30.708000183 R66 66 HC H 0.060 +H5 26.384000778 67.424003601 31.735000610 R66 66 HC H 0.060 +C3 26.285999298 65.556999207 32.792999268 R66 66 CT C -0.120 +H6 25.766000748 64.625999451 32.703998566 R66 66 HC H 0.060 +H7 26.048000336 66.011001587 33.731998444 R66 66 HC H 0.060 +C4 27.804000854 65.305000305 32.716999054 R66 66 CT C -0.120 +H8 28.326000214 66.235000610 32.805000305 R66 66 HC H 0.060 +H9 28.042999268 64.849998474 31.777000427 R66 66 HC H 0.060 +C5 28.226999283 64.367996216 33.862998962 R66 66 CT C -0.120 +H10 27.707000732 63.437000275 33.773998260 R66 66 HC H 0.060 +H11 27.989000320 64.821998596 34.800998688 R66 66 HC H 0.060 +C6 29.745000839 64.115997314 33.784999847 R66 66 CT C -0.120 +H12 30.266000748 65.045997620 33.875000000 R66 66 HC H 0.060 +H13 29.982999802 63.661998749 32.847000122 R66 66 HC H 0.060 +C7 30.167999268 63.179000854 34.931999207 R66 66 CT C -0.120 +H14 29.648000717 62.248001099 34.841999054 R66 66 HC H 0.060 +H15 29.929000854 63.632999420 35.869998932 R66 66 HC H 0.060 +C8 31.686000824 62.925998688 34.854000092 R66 66 CT C -0.120 +H16 32.207000732 63.855998993 34.943000793 R66 66 HC H 0.060 +H17 31.923999786 62.472000122 33.916000366 R66 66 HC H 0.060 +C9 32.109001160 61.988998413 36.000999451 R66 66 CT C -0.120 +H18 31.587999344 61.058998108 35.911998749 R66 66 HC H 0.060 +H19 31.870000839 62.444000244 36.939998627 R66 66 HC H 0.060 +C10 33.626998901 61.736999512 35.923999786 R66 66 CT C -0.180 +H20 34.147998810 62.667999268 36.013000488 R66 66 HC H 0.060 +H21 33.865001678 61.282001495 34.985000610 R66 66 HC H 0.060 +H22 33.921001434 61.085998535 36.721000671 R66 66 HC H 0.060 +C1 67.704002380 53.366001129 53.840999603 R67 67 CT C -0.180 +H1 67.699996948 52.741001129 54.708999634 R67 67 HC H 0.060 +H2 68.004997253 52.792999268 52.990001678 R67 67 HC H 0.060 +H3 68.389999390 54.173999786 53.987998962 R67 67 HC H 0.060 +C2 66.290000916 53.930000305 53.608001709 R67 67 CT C -0.120 +H4 65.988998413 54.502998352 54.458999634 R67 67 HC H 0.060 +H5 66.294998169 54.556999207 52.740001678 R67 67 HC H 0.060 +C3 65.303001404 52.766998291 53.395999908 R67 67 CT C -0.120 +H6 65.297996521 52.140998840 54.263000488 R67 67 HC H 0.060 +H7 65.603996277 52.194000244 52.542999268 R67 67 HC H 0.060 +C4 63.888999939 53.330001831 53.160999298 R67 67 CT C -0.120 +H8 63.893001556 53.957000732 52.293998718 R67 67 HC H 0.060 +H9 63.588001251 53.902999878 54.013999939 R67 67 HC H 0.060 +C5 62.902000427 52.166999817 52.950000763 R67 67 CT C -0.120 +H10 62.896999359 51.541000366 53.817001343 R67 67 HC H 0.060 +H11 63.202999115 51.594001770 52.097999573 R67 67 HC H 0.060 +C6 61.487998962 52.730998993 52.715999603 R67 67 CT C -0.120 +H12 61.492000580 53.356998444 51.847999573 R67 67 HC H 0.060 +H13 61.187000275 53.304000854 53.568000793 R67 67 HC H 0.060 +C7 60.500999451 51.568000793 52.504001617 R67 67 CT C -0.120 +H14 60.495998383 50.942001343 53.372001648 R67 67 HC H 0.060 +H15 60.801998138 50.994998932 51.652000427 R67 67 HC H 0.060 +C8 59.085998535 52.131000519 52.270000458 R67 67 CT C -0.120 +H16 59.090999603 52.757999420 51.402999878 R67 67 HC H 0.060 +H17 58.784999847 52.703998566 53.122001648 R67 67 HC H 0.060 +C9 58.098999023 50.967998505 52.058998108 R67 67 CT C -0.120 +H18 58.094001770 50.341999054 52.925998688 R67 67 HC H 0.060 +H19 58.400001526 50.395000458 51.206001282 R67 67 HC H 0.060 +C10 56.685001373 51.530998230 51.824001312 R67 67 CT C -0.180 +H20 56.688999176 52.158000946 50.956001282 R67 67 HC H 0.060 +H21 56.383998871 52.104000092 52.676998138 R67 67 HC H 0.060 +H22 55.999000549 50.722999573 51.676998138 R67 67 HC H 0.060 +C1 58.351001740 38.817001343 32.334999084 R68 68 CT C -0.180 +H1 58.436000824 37.772998810 32.548999786 R68 68 HC H 0.060 +H2 58.009998322 38.949001312 31.329999924 R68 68 HC H 0.060 +H3 59.305999756 39.284000397 32.451999664 R68 68 HC H 0.060 +C2 57.344001770 39.458999634 33.306999207 R68 68 CT C -0.120 +H4 57.683998108 39.326999664 34.312999725 R68 68 HC H 0.060 +H5 57.257999420 40.505001068 33.094001770 R68 68 HC H 0.060 +C3 55.967998505 38.786998749 33.138999939 R68 68 CT C -0.120 +H6 56.053001404 37.743000031 33.353000641 R68 68 HC H 0.060 +H7 55.626998901 38.919998169 32.132999420 R68 68 HC H 0.060 +C4 54.959999084 39.430000305 34.110000610 R68 68 CT C -0.120 +H8 54.875000000 40.474998474 33.896999359 R68 68 HC H 0.060 +H9 55.300998688 39.297000885 35.116001129 R68 68 HC H 0.060 +C5 53.584999084 38.757999420 33.941001892 R68 68 CT C -0.120 +H10 53.669998169 37.713001251 34.154998779 R68 68 HC H 0.060 +H11 53.243999481 38.889999390 32.936000824 R68 68 HC H 0.060 +C6 52.577999115 39.400001526 34.914001465 R68 68 CT C -0.120 +H12 52.492000580 40.444999695 34.700000763 R68 68 HC H 0.060 +H13 52.917999268 39.268001556 35.918998718 R68 68 HC H 0.060 +C7 51.202999115 38.728000641 34.744998932 R68 68 CT C -0.120 +H14 51.286998749 37.682998657 34.958999634 R68 68 HC H 0.060 +H15 50.861999512 38.860000610 33.740001678 R68 68 HC H 0.060 +C8 50.194999695 39.369998932 35.716999054 R68 68 CT C -0.120 +H16 50.110000610 40.415000916 35.504001617 R68 68 HC H 0.060 +H17 50.534999847 39.237998962 36.722000122 R68 68 HC H 0.060 +C9 48.819000244 38.698001862 35.548000336 R68 68 CT C -0.120 +H18 48.903999329 37.652999878 35.762001038 R68 68 HC H 0.060 +H19 48.478000641 38.830001831 34.541999817 R68 68 HC H 0.060 +C10 47.811000824 39.340999603 36.520000458 R68 68 CT C -0.180 +H20 47.726001740 40.386001587 36.305999756 R68 68 HC H 0.060 +H21 48.152000427 39.208000183 37.526000977 R68 68 HC H 0.060 +H22 46.855998993 38.873001099 36.402000427 R68 68 HC H 0.060 +C1 8.411999702 43.546001434 42.455001831 R69 69 CT C -0.180 +H1 7.940999985 42.845001221 43.111999512 R69 69 HC H 0.060 +H2 9.392000198 43.772998810 42.818000793 R69 69 HC H 0.060 +H3 7.829999924 44.443000793 42.415000916 R69 69 HC H 0.060 +C2 8.515000343 42.938999176 41.043998718 R69 69 CT C -0.120 +H4 7.534999847 42.712001801 40.680999756 R69 69 HC H 0.060 +H5 8.984999657 43.640998840 40.387001038 R69 69 HC H 0.060 +C3 9.352999687 41.647998810 41.101001740 R69 69 CT C -0.120 +H6 8.883000374 40.945999146 41.756999969 R69 69 HC H 0.060 +H7 10.333999634 41.875000000 41.464000702 R69 69 HC H 0.060 +C4 9.456999779 41.040000916 39.688999176 R69 69 CT C -0.120 +H8 9.927000046 41.742000580 39.032001495 R69 69 HC H 0.060 +H9 8.475999832 40.812999725 39.326000214 R69 69 HC H 0.060 +C5 10.295000076 39.750000000 39.745998383 R69 69 CT C -0.120 +H10 9.824999809 39.048000336 40.402999878 R69 69 HC H 0.060 +H11 11.274999619 39.976001740 40.109001160 R69 69 HC H 0.060 +C6 10.397999763 39.141998291 38.334999084 R69 69 CT C -0.120 +H12 10.868000031 39.842998505 37.678001404 R69 69 HC H 0.060 +H13 9.416999817 38.916000366 37.972000122 R69 69 HC H 0.060 +C7 11.234999657 37.852001190 38.391998291 R69 69 CT C -0.120 +H14 10.765000343 37.150001526 39.048000336 R69 69 HC H 0.060 +H15 12.215999603 38.077999115 38.755001068 R69 69 HC H 0.060 +C8 11.338999748 37.243999481 36.979999542 R69 69 CT C -0.120 +H16 11.809000015 37.944999695 36.323001862 R69 69 HC H 0.060 +H17 10.357999802 37.016998291 36.617000580 R69 69 HC H 0.060 +C9 12.177000046 35.952999115 37.036998749 R69 69 CT C -0.120 +H18 11.706000328 35.250999451 37.694000244 R69 69 HC H 0.060 +H19 13.157999992 36.180000305 37.400001526 R69 69 HC H 0.060 +C10 12.281000137 35.345001221 35.625999451 R69 69 CT C -0.180 +H20 12.751000404 36.047000885 34.967998505 R69 69 HC H 0.060 +H21 11.300000191 35.118000031 35.263000488 R69 69 HC H 0.060 +H22 12.862999916 34.448001862 35.666000366 R69 69 HC H 0.060 +C1 9.847000122 59.654998779 56.387001038 R70 70 CT C -0.180 +H1 9.644000053 58.644001007 56.105998993 R70 70 HC H 0.060 +H2 10.272000313 59.673999786 57.368999481 R70 70 HC H 0.060 +H3 8.935999870 60.216999054 56.381000519 R70 70 HC H 0.060 +C2 10.838999748 60.277000427 55.386001587 R70 70 CT C -0.120 +H4 10.413999557 60.257999420 54.404998779 R70 70 HC H 0.060 +H5 11.041999817 61.290000916 55.666999817 R70 70 HC H 0.060 +C3 12.149999619 59.469001770 55.395000458 R70 70 CT C -0.120 +H6 11.946999550 58.457000732 55.112998962 R70 70 HC H 0.060 +H7 12.574999809 59.488998413 56.376998901 R70 70 HC H 0.060 +C4 13.142999649 60.090999603 54.395000458 R70 70 CT C -0.120 +H8 13.345999718 61.104000092 54.675998688 R70 70 HC H 0.060 +H9 12.718000412 60.070999146 53.411998749 R70 70 HC H 0.060 +C5 14.454000473 59.283000946 54.402999878 R70 70 CT C -0.120 +H10 14.251000404 58.270999908 54.122001648 R70 70 HC H 0.060 +H11 14.878000259 59.303001404 55.384998322 R70 70 HC H 0.060 +C6 15.444999695 59.904998779 53.402999878 R70 70 CT C -0.120 +H12 15.649000168 60.916999817 53.682998657 R70 70 HC H 0.060 +H13 15.020999908 59.886001587 52.421001434 R70 70 HC H 0.060 +C7 16.756999969 59.097000122 53.410999298 R70 70 CT C -0.120 +H14 16.554000854 58.084999084 53.130001068 R70 70 HC H 0.060 +H15 17.180999756 59.117000580 54.393001556 R70 70 HC H 0.060 +C8 17.749000549 59.719001770 52.409999847 R70 70 CT C -0.120 +H16 17.951999664 60.730998993 52.691001892 R70 70 HC H 0.060 +H17 17.325000763 59.699001312 51.429000854 R70 70 HC H 0.060 +C9 19.059999466 58.910999298 52.418998718 R70 70 CT C -0.120 +H18 18.857999802 57.898998260 52.137001038 R70 70 HC H 0.060 +H19 19.485000610 58.930999756 53.401000977 R70 70 HC H 0.060 +C10 20.052999496 59.533000946 51.418998718 R70 70 CT C -0.180 +H20 20.256000519 60.544998169 51.699001312 R70 70 HC H 0.060 +H21 19.628000259 59.513000488 50.436000824 R70 70 HC H 0.060 +H22 20.964000702 58.971000671 51.424999237 R70 70 HC H 0.060 +C1 54.095001221 60.953998566 47.056999207 R71 71 CT C -0.180 +H1 54.263000488 60.159999847 46.360000610 R71 71 HC H 0.060 +H2 53.048999786 61.172000885 47.103000641 R71 71 HC H 0.060 +H3 54.626998901 61.826000214 46.738998413 R71 71 HC H 0.060 +C2 54.592998505 60.527999878 48.451000214 R71 71 CT C -0.120 +H4 55.638999939 60.310001373 48.403999329 R71 71 HC H 0.060 +H5 54.424999237 61.323001862 49.147998810 R71 71 HC H 0.060 +C3 53.826999664 59.272998810 48.908000946 R71 71 CT C -0.120 +H6 53.994998932 58.479000092 48.212001801 R71 71 HC H 0.060 +H7 52.779998779 59.492000580 48.955001831 R71 71 HC H 0.060 +C4 54.324001312 58.847999573 50.301998138 R71 71 CT C -0.120 +H8 54.155998230 59.641998291 50.999000549 R71 71 HC H 0.060 +H9 55.370998383 58.629001617 50.255001068 R71 71 HC H 0.060 +C5 53.557998657 57.592998505 50.759998322 R71 71 CT C -0.120 +H10 53.726001740 56.798000336 50.062999725 R71 71 HC H 0.060 +H11 52.512001038 57.811000824 50.805999756 R71 71 HC H 0.060 +C6 54.055999756 57.166999817 52.152999878 R71 71 CT C -0.120 +H12 53.888000488 57.960998535 52.851001740 R71 71 HC H 0.060 +H13 55.102001190 56.949001312 52.106998444 R71 71 HC H 0.060 +C7 53.290000916 55.911998749 52.611000061 R71 71 CT C -0.120 +H14 53.458000183 55.118000031 51.914001465 R71 71 HC H 0.060 +H15 52.243999481 56.130001068 52.657001495 R71 71 HC H 0.060 +C8 53.787998199 55.486000061 54.005001068 R71 71 CT C -0.120 +H16 53.619998932 56.280998230 54.701999664 R71 71 HC H 0.060 +H17 54.833999634 55.268001556 53.958000183 R71 71 HC H 0.060 +C9 53.020999908 54.230998993 54.462001801 R71 71 CT C -0.120 +H18 53.189998627 53.437000275 53.765998840 R71 71 HC H 0.060 +H19 51.974998474 54.450000763 54.508998871 R71 71 HC H 0.060 +C10 53.519001007 53.805000305 55.855998993 R71 71 CT C -0.180 +H20 53.351001740 54.599998474 56.554000854 R71 71 HC H 0.060 +H21 54.566001892 53.587001801 55.808998108 R71 71 HC H 0.060 +H22 52.986000061 52.932998657 56.173999786 R71 71 HC H 0.060 +C1 26.986000061 36.145999908 1.878000021 R72 72 CT C -0.180 +H1 26.764999390 36.722999573 2.750000000 R72 72 HC H 0.060 +H2 26.766000748 36.721000671 1.003000021 R72 72 HC H 0.060 +H3 26.392000198 35.256000519 1.878999949 R72 72 HC H 0.060 +C2 28.479000092 35.764999390 1.878999949 R72 72 CT C -0.120 +H4 28.698999405 35.189998627 2.753999949 R72 72 HC H 0.060 +H5 28.700000763 35.186000824 1.006999969 R72 72 HC H 0.060 +C3 29.333999634 37.044998169 1.876999974 R72 72 CT C -0.120 +H6 29.114000320 37.623001099 2.749000072 R72 72 HC H 0.060 +H7 29.114000320 37.619998932 1.001000047 R72 72 HC H 0.060 +C4 30.826999664 36.665000916 1.876999974 R72 72 CT C -0.120 +H8 31.048999786 36.085998535 1.004999995 R72 72 HC H 0.060 +H9 31.048000336 36.090000153 2.753000021 R72 72 HC H 0.060 +C5 31.683000565 37.944999695 1.875000000 R72 72 CT C -0.120 +H10 31.461999893 38.523998260 2.746999979 R72 72 HC H 0.060 +H11 31.461999893 38.520000458 1.000000000 R72 72 HC H 0.060 +C6 33.174999237 37.563999176 1.876000047 R72 72 CT C -0.120 +H12 33.396999359 36.986000061 1.003999949 R72 72 HC H 0.060 +H13 33.395999908 36.988998413 2.750999928 R72 72 HC H 0.060 +C7 34.030998230 38.845001221 1.873999953 R72 72 CT C -0.120 +H14 33.810001373 39.423000336 2.746000051 R72 72 HC H 0.060 +H15 33.810001373 39.419998169 0.999000013 R72 72 HC H 0.060 +C8 35.523998260 38.465000153 1.875000000 R72 72 CT C -0.120 +H16 35.744998932 37.886001587 1.003000021 R72 72 HC H 0.060 +H17 35.743999481 37.889999390 2.750000000 R72 72 HC H 0.060 +C9 36.379001617 39.744998932 1.873000026 R72 72 CT C -0.120 +H18 36.159000397 40.323001862 2.744999886 R72 72 HC H 0.060 +H19 36.159000397 40.319999695 0.996999979 R72 72 HC H 0.060 +C10 37.872001648 39.365001678 1.873000026 R72 72 CT C -0.180 +H20 38.094001770 38.785999298 1.001000047 R72 72 HC H 0.060 +H21 38.092998505 38.790000916 2.749000072 R72 72 HC H 0.060 +H22 38.465999603 40.255001068 1.871999979 R72 72 HC H 0.060 +C1 50.126998901 27.503999710 57.534000397 R73 73 CT C -0.180 +H1 50.890998840 28.249000549 57.599998474 R73 73 HC H 0.060 +H2 49.949001312 27.087999344 58.502998352 R73 73 HC H 0.060 +H3 50.441001892 26.729999542 56.865001678 R73 73 HC H 0.060 +C2 48.831001282 28.143999100 57.002998352 R73 73 CT C -0.120 +H4 49.008998871 28.559999466 56.034000397 R73 73 HC H 0.060 +H5 48.066001892 27.399000168 56.936000824 R73 73 HC H 0.060 +C3 48.377998352 29.257999420 57.965999603 R73 73 CT C -0.120 +H6 49.141998291 30.003999710 58.032001495 R73 73 HC H 0.060 +H7 48.200000763 28.841999054 58.935001373 R73 73 HC H 0.060 +C4 47.081001282 29.899000168 57.436000824 R73 73 CT C -0.120 +H8 46.316001892 29.152999878 57.368999481 R73 73 HC H 0.060 +H9 47.259998322 30.315999985 56.466999054 R73 73 HC H 0.060 +C5 46.629001617 31.013000488 58.397998810 R73 73 CT C -0.120 +H10 47.393001556 31.759000778 58.465000153 R73 73 HC H 0.060 +H11 46.451000214 30.597000122 59.367000580 R73 73 HC H 0.060 +C6 45.333000183 31.652999878 57.868000031 R73 73 CT C -0.120 +H12 44.568000793 30.908000946 57.800998688 R73 73 HC H 0.060 +H13 45.511001587 32.069000244 56.898998260 R73 73 HC H 0.060 +C7 44.880001068 32.766998291 58.830001831 R73 73 CT C -0.120 +H14 45.645000458 33.513000488 58.896999359 R73 73 HC H 0.060 +H15 44.701999664 32.351001740 59.798999786 R73 73 HC H 0.060 +C8 43.583999634 33.408000946 58.299999237 R73 73 CT C -0.120 +H16 42.819000244 32.662998199 58.233001709 R73 73 HC H 0.060 +H17 43.762001038 33.825000763 57.331001282 R73 73 HC H 0.060 +C9 43.131999969 34.522998810 59.262001038 R73 73 CT C -0.120 +H18 43.895999908 35.268001556 59.328998566 R73 73 HC H 0.060 +H19 42.952999115 34.105998993 60.231998444 R73 73 HC H 0.060 +C10 41.833999634 35.162998199 58.733001709 R73 73 CT C -0.180 +H20 41.069999695 34.416999817 58.665000916 R73 73 HC H 0.060 +H21 42.013000488 35.580001831 57.763000488 R73 73 HC H 0.060 +H22 41.520000458 35.937000275 59.401000977 R73 73 HC H 0.060 +C1 40.855998993 5.602000237 61.662998199 R74 74 CT C -0.180 +H1 40.095001221 5.149000168 62.263000488 R74 74 HC H 0.060 +H2 40.550998688 5.600999832 60.638000488 R74 74 HC H 0.060 +H3 41.766998291 5.048999786 61.764999390 R74 74 HC H 0.060 +C2 41.082000732 7.052000046 62.131000519 R74 74 CT C -0.120 +H4 41.388000488 7.052999973 63.155998230 R74 74 HC H 0.060 +H5 41.844001770 7.505000114 61.532001495 R74 74 HC H 0.060 +C3 39.771999359 7.848000050 61.984001160 R74 74 CT C -0.120 +H6 39.011001587 7.394999981 62.583999634 R74 74 HC H 0.060 +H7 39.466999054 7.847000122 60.958000183 R74 74 HC H 0.060 +C4 39.998001099 9.298000336 62.451000214 R74 74 CT C -0.120 +H8 40.759998322 9.751999855 61.852001190 R74 74 HC H 0.060 +H9 40.303001404 9.298999786 63.477001190 R74 74 HC H 0.060 +C5 38.687999725 10.093999863 62.304000854 R74 74 CT C -0.120 +H10 37.925998688 9.642000198 62.903999329 R74 74 HC H 0.060 +H11 38.381999969 10.093000412 61.278999329 R74 74 HC H 0.060 +C6 38.914001465 11.543999672 62.771999359 R74 74 CT C -0.120 +H12 39.674999237 11.998000145 62.173000336 R74 74 HC H 0.060 +H13 39.219001770 11.545000076 63.797000885 R74 74 HC H 0.060 +C7 37.604000092 12.340000153 62.625000000 R74 74 CT C -0.120 +H14 36.841999054 11.887000084 63.224998474 R74 74 HC H 0.060 +H15 37.298000336 12.338999748 61.599998474 R74 74 HC H 0.060 +C8 37.828998566 13.789999962 63.092998505 R74 74 CT C -0.120 +H16 38.590999603 14.244000435 62.493999481 R74 74 HC H 0.060 +H17 38.133998871 13.791000366 64.117996216 R74 74 HC H 0.060 +C9 36.519001007 14.586000443 62.945999146 R74 74 CT C -0.120 +H18 35.756999969 14.133999825 63.546001434 R74 74 HC H 0.060 +H19 36.214000702 14.586000443 61.919998169 R74 74 HC H 0.060 +C10 36.743999481 16.037000656 63.412998199 R74 74 CT C -0.180 +H20 37.506000519 16.490999222 62.812999725 R74 74 HC H 0.060 +H21 37.048999786 16.038000107 64.439002991 R74 74 HC H 0.060 +H22 35.833999634 16.590000153 63.311000824 R74 74 HC H 0.060 +C1 57.695999146 72.339996338 37.125000000 R75 75 CT C -0.180 +H1 57.455001831 72.789001465 36.185001373 R75 75 HC H 0.060 +H2 57.084999084 72.768997192 37.891998291 R75 75 HC H 0.060 +H3 58.727001190 72.515998840 37.351001740 R75 75 HC H 0.060 +C2 57.438999176 70.822998047 37.051998138 R75 75 CT C -0.120 +H4 58.048999786 70.394996643 36.284999847 R75 75 HC H 0.060 +H5 57.680000305 70.374000549 37.992000580 R75 75 HC H 0.060 +C3 55.955001831 70.570999146 36.728000641 R75 75 CT C -0.120 +H6 55.713001251 71.018997192 35.786998749 R75 75 HC H 0.060 +H7 55.344001770 70.999000549 37.494998932 R75 75 HC H 0.060 +C4 55.695999146 69.054000854 36.654998779 R75 75 CT C -0.120 +H8 55.937999725 68.603996277 37.595001221 R75 75 HC H 0.060 +H9 56.306999207 68.625000000 35.887001038 R75 75 HC H 0.060 +C5 54.212001801 68.801002502 36.331001282 R75 75 CT C -0.120 +H10 53.971000671 69.249000549 35.389999390 R75 75 HC H 0.060 +H11 53.602001190 69.228996277 37.097999573 R75 75 HC H 0.060 +C6 53.955001831 67.283996582 36.256999969 R75 75 CT C -0.120 +H12 54.195999146 66.834999084 37.196998596 R75 75 HC H 0.060 +H13 54.564998627 66.856002808 35.490001678 R75 75 HC H 0.060 +C7 52.471000671 67.030998230 35.932998657 R75 75 CT C -0.120 +H14 52.229000092 67.480003357 34.992000580 R75 75 HC H 0.060 +H15 51.860000610 67.459999084 36.700000763 R75 75 HC H 0.060 +C8 52.213001251 65.513999939 35.859001160 R75 75 CT C -0.120 +H16 52.453998566 65.065002441 36.799999237 R75 75 HC H 0.060 +H17 52.823001862 65.085998535 35.091999054 R75 75 HC H 0.060 +C9 50.728000641 65.262001038 35.534999847 R75 75 CT C -0.120 +H18 50.486999512 65.709999084 34.594001770 R75 75 HC H 0.060 +H19 50.118000031 65.690002441 36.303001404 R75 75 HC H 0.060 +C10 50.470001221 63.744998932 35.462001801 R75 75 CT C -0.180 +H20 50.712001801 63.294998169 36.402999878 R75 75 HC H 0.060 +H21 51.081001282 63.316001892 34.694000244 R75 75 HC H 0.060 +H22 49.438999176 63.569000244 35.236999512 R75 75 HC H 0.060 +C1 76.561996460 30.735000610 57.951999664 R76 76 CT C -0.180 +H1 75.764999390 31.054000854 58.589000702 R76 76 HC H 0.060 +H2 76.886001587 29.759000778 58.244998932 R76 76 HC H 0.060 +H3 77.377998352 31.422000885 58.032001495 R76 76 HC H 0.060 +C2 76.067001343 30.694999695 56.493000031 R76 76 CT C -0.120 +H4 75.742996216 31.670999527 56.200000763 R76 76 HC H 0.060 +H5 76.864997864 30.377000809 55.854999542 R76 76 HC H 0.060 +C3 74.891998291 29.705999374 56.377998352 R76 76 CT C -0.120 +H6 74.095001221 30.024000168 57.015998840 R76 76 HC H 0.060 +H7 75.218002319 28.729999542 56.671001434 R76 76 HC H 0.060 +C4 74.398002625 29.665000916 54.919998169 R76 76 CT C -0.120 +H8 75.194999695 29.347000122 54.280998230 R76 76 HC H 0.060 +H9 74.072998047 30.642000198 54.625999451 R76 76 HC H 0.060 +C5 73.222999573 28.676000595 54.804000854 R76 76 CT C -0.120 +H10 72.425003052 28.993999481 55.442001343 R76 76 HC H 0.060 +H11 73.546997070 27.700000763 55.097999573 R76 76 HC H 0.060 +C6 72.727996826 28.635999680 53.346000671 R76 76 CT C -0.120 +H12 73.525001526 28.318000793 52.707000732 R76 76 HC H 0.060 +H13 72.403999329 29.611999512 53.051998138 R76 76 HC H 0.060 +C7 71.553001404 27.648000717 53.230998993 R76 76 CT C -0.120 +H14 70.754997253 27.965000153 53.868000031 R76 76 HC H 0.060 +H15 71.877998352 26.672000885 53.523998260 R76 76 HC H 0.060 +C8 71.057998657 27.607000351 51.771999359 R76 76 CT C -0.120 +H16 71.856002808 27.288999557 51.133998871 R76 76 HC H 0.060 +H17 70.733001709 28.583000183 51.479000092 R76 76 HC H 0.060 +C9 69.883003235 26.618000031 51.657001495 R76 76 CT C -0.120 +H18 69.084999084 26.936000824 52.294998169 R76 76 HC H 0.060 +H19 70.208000183 25.641000748 51.950000763 R76 76 HC H 0.060 +C10 69.388000488 26.576999664 50.199001312 R76 76 CT C -0.180 +H20 70.185997009 26.259000778 49.560001373 R76 76 HC H 0.060 +H21 69.063003540 27.552999496 49.904998779 R76 76 HC H 0.060 +H22 68.571998596 25.889999390 50.118000031 R76 76 HC H 0.060 +C1 19.847000122 63.306999207 61.008998871 R77 77 CT C -0.180 +H1 18.908000946 63.082000732 60.548999786 R77 77 HC H 0.060 +H2 19.697999954 63.501998901 62.049999237 R77 77 HC H 0.060 +H3 20.274999619 64.169998169 60.541999817 R77 77 HC H 0.060 +C2 20.799999237 62.109001160 60.841999054 R77 77 CT C -0.120 +H4 20.950000763 61.914001465 59.800998688 R77 77 HC H 0.060 +H5 21.740999222 62.333999634 61.300998688 R77 77 HC H 0.060 +C3 20.184999466 60.867000580 61.513999939 R77 77 CT C -0.120 +H6 19.246000290 60.641998291 61.055000305 R77 77 HC H 0.060 +H7 20.035999298 61.062999725 62.555999756 R77 77 HC H 0.060 +C4 21.138000488 59.668998718 61.348999023 R77 77 CT C -0.120 +H8 22.077999115 59.894001007 61.807998657 R77 77 HC H 0.060 +H9 21.287000656 59.472999573 60.306999207 R77 77 HC H 0.060 +C5 20.523000717 58.426998138 62.020999908 R77 77 CT C -0.120 +H10 19.583000183 58.201999664 61.562000275 R77 77 HC H 0.060 +H11 20.374000549 58.622001648 63.062000275 R77 77 HC H 0.060 +C6 21.475999832 57.229000092 61.854000092 R77 77 CT C -0.120 +H12 22.416000366 57.452999115 62.313999176 R77 77 HC H 0.060 +H13 21.625000000 57.034000397 60.812999725 R77 77 HC H 0.060 +C7 20.860000610 55.986999512 62.527000427 R77 77 CT C -0.120 +H14 19.920999527 55.762001038 62.068000793 R77 77 HC H 0.060 +H15 20.711000443 56.182998657 63.568000793 R77 77 HC H 0.060 +C8 21.812999725 54.787998199 62.360000610 R77 77 CT C -0.120 +H16 22.753000259 55.013000488 62.819000244 R77 77 HC H 0.060 +H17 21.961999893 54.592998505 61.319000244 R77 77 HC H 0.060 +C9 21.197999954 53.547000885 63.033000946 R77 77 CT C -0.120 +H18 20.257999420 53.320999146 62.574001312 R77 77 HC H 0.060 +H19 21.048999786 53.742000580 64.074996948 R77 77 HC H 0.060 +C10 22.150999069 52.347999573 62.867000580 R77 77 CT C -0.180 +H20 23.090999603 52.573001862 63.326000214 R77 77 HC H 0.060 +H21 22.298999786 52.152999878 61.825000763 R77 77 HC H 0.060 +H22 21.722999573 51.485000610 63.333999634 R77 77 HC H 0.060 +C1 27.572000504 51.483001709 55.129001617 R78 78 CT C -0.180 +H1 28.135000229 51.248001099 54.250999451 R78 78 HC H 0.060 +H2 28.181999207 51.333999634 55.994998932 R78 78 HC H 0.060 +H3 26.714000702 50.846000671 55.182998657 R78 78 HC H 0.060 +C2 27.114999771 52.952999115 55.068000793 R78 78 CT C -0.120 +H4 26.504999161 53.101001740 54.201999664 R78 78 HC H 0.060 +H5 26.551000595 53.187999725 55.945999146 R78 78 HC H 0.060 +C3 28.350000381 53.869998932 54.990001678 R78 78 CT C -0.120 +H6 28.913999557 53.634998322 54.111999512 R78 78 HC H 0.060 +H7 28.959999084 53.721000671 55.856998444 R78 78 HC H 0.060 +C4 27.893999100 55.340000153 54.930000305 R78 78 CT C -0.120 +H8 27.329999924 55.575000763 55.807998657 R78 78 HC H 0.060 +H9 27.284000397 55.488998413 54.062999725 R78 78 HC H 0.060 +C5 29.128999710 56.256999969 54.852001190 R78 78 CT C -0.120 +H10 29.693000793 56.022998810 53.973999023 R78 78 HC H 0.060 +H11 29.739000320 56.109001160 55.717998505 R78 78 HC H 0.060 +C6 28.672000885 57.727001190 54.791000366 R78 78 CT C -0.120 +H12 28.108999252 57.963001251 55.668998718 R78 78 HC H 0.060 +H13 28.062000275 57.875000000 53.924999237 R78 78 HC H 0.060 +C7 29.906999588 58.644001007 54.713001251 R78 78 CT C -0.120 +H14 30.471000671 58.409999847 53.834999084 R78 78 HC H 0.060 +H15 30.517000198 58.495998383 55.578998566 R78 78 HC H 0.060 +C8 29.451000214 60.113998413 54.652000427 R78 78 CT C -0.120 +H16 28.886999130 60.349998474 55.530998230 R78 78 HC H 0.060 +H17 28.840999603 60.263000488 53.785999298 R78 78 HC H 0.060 +C9 30.686000824 61.032001495 54.574001312 R78 78 CT C -0.120 +H18 31.250000000 60.797000885 53.695999146 R78 78 HC H 0.060 +H19 31.295999527 60.882999420 55.441001892 R78 78 HC H 0.060 +C10 30.229999542 62.501998901 54.513999939 R78 78 CT C -0.180 +H20 29.666000366 62.736999512 55.393001556 R78 78 HC H 0.060 +H21 29.620000839 62.650001526 53.646999359 R78 78 HC H 0.060 +H22 31.087999344 63.138999939 54.459999084 R78 78 HC H 0.060 +C1 68.814002991 38.943000793 16.722000122 R79 79 CT C -0.180 +H1 69.741996765 38.416999817 16.788999557 R79 79 HC H 0.060 +H2 68.333999634 38.706001282 15.795999527 R79 79 HC H 0.060 +H3 68.998001099 39.995998383 16.768999100 R79 79 HC H 0.060 +C2 67.902999878 38.529998779 17.892999649 R79 79 CT C -0.120 +H4 68.382003784 38.766998291 18.819000244 R79 79 HC H 0.060 +H5 66.973999023 39.057998657 17.826000214 R79 79 HC H 0.060 +C3 67.638000488 37.013999939 17.825000763 R79 79 CT C -0.120 +H6 68.566001892 36.486000061 17.892000198 R79 79 HC H 0.060 +H7 67.157997131 36.777000427 16.898000717 R79 79 HC H 0.060 +C4 66.725997925 36.598999023 18.995000839 R79 79 CT C -0.120 +H8 65.796997070 37.126998901 18.927999496 R79 79 HC H 0.060 +H9 67.206001282 36.835998535 19.922000885 R79 79 HC H 0.060 +C5 66.460998535 35.083999634 18.927000046 R79 79 CT C -0.120 +H10 67.388999939 34.555999756 18.993999481 R79 79 HC H 0.060 +H11 65.981002808 34.847000122 18.000999451 R79 79 HC H 0.060 +C6 65.550003052 34.669998169 20.097999573 R79 79 CT C -0.120 +H12 64.621002197 35.196998596 20.031000137 R79 79 HC H 0.060 +H13 66.028999329 34.907001495 21.024000168 R79 79 HC H 0.060 +C7 65.285003662 33.153999329 20.030000687 R79 79 CT C -0.120 +H14 66.212997437 32.626998901 20.097000122 R79 79 HC H 0.060 +H15 64.805000305 32.916999817 19.103000641 R79 79 HC H 0.060 +C8 64.373001099 32.740001678 21.200000763 R79 79 CT C -0.120 +H16 63.444999695 33.268001556 21.134000778 R79 79 HC H 0.060 +H17 64.852996826 32.977001190 22.127000809 R79 79 HC H 0.060 +C9 64.108001709 31.224000931 21.132999420 R79 79 CT C -0.120 +H18 65.036003113 30.695999146 21.200000763 R79 79 HC H 0.060 +H19 63.627998352 30.986999512 20.205999374 R79 79 HC H 0.060 +C10 63.195999146 30.809000015 22.302999496 R79 79 CT C -0.180 +H20 62.268001556 31.336999893 22.236000061 R79 79 HC H 0.060 +H21 63.675998688 31.045999527 23.229999542 R79 79 HC H 0.060 +H22 63.012001038 29.756000519 22.254999161 R79 79 HC H 0.060 +C1 67.186996460 55.903999329 69.234001160 R80 80 CT C -0.180 +H1 67.163002014 56.382999420 68.277999878 R80 80 HC H 0.060 +H2 66.348999023 55.245998383 69.324996948 R80 80 HC H 0.060 +H3 67.142997742 56.645000458 70.004997253 R80 80 HC H 0.060 +C2 68.490997314 55.097000122 69.372001648 R80 80 CT C -0.120 +H4 69.329002380 55.756000519 69.280998230 R80 80 HC H 0.060 +H5 68.515998840 54.618999481 70.329002380 R80 80 HC H 0.060 +C3 68.554000854 54.030998230 68.262001038 R80 80 CT C -0.120 +H6 68.529998779 54.508998871 67.305999756 R80 80 HC H 0.060 +H7 67.714996338 53.372001648 68.353996277 R80 80 HC H 0.060 +C4 69.858001709 53.222999573 68.400001526 R80 80 CT C -0.120 +H8 69.883003235 52.743999481 69.357002258 R80 80 HC H 0.060 +H9 70.695999146 53.881999969 68.307998657 R80 80 HC H 0.060 +C5 69.919998169 52.155998230 67.291000366 R80 80 CT C -0.120 +H10 69.896003723 52.633998871 66.333999634 R80 80 HC H 0.060 +H11 69.082000732 51.498001099 67.382003784 R80 80 HC H 0.060 +C6 71.224998474 51.348999023 67.428001404 R80 80 CT C -0.120 +H12 71.249000549 50.869998932 68.385002136 R80 80 HC H 0.060 +H13 72.063003540 52.007999420 67.336997986 R80 80 HC H 0.060 +C7 71.287002563 50.283000946 66.319000244 R80 80 CT C -0.120 +H14 71.263000488 50.761001587 65.362998962 R80 80 HC H 0.060 +H15 70.448997498 49.624000549 66.410003662 R80 80 HC H 0.060 +C8 72.592002869 49.474998474 66.456001282 R80 80 CT C -0.120 +H16 72.615997314 48.997001648 67.413002014 R80 80 HC H 0.060 +H17 73.430000305 50.133998871 66.364997864 R80 80 HC H 0.060 +C9 72.653999329 48.409000397 65.347000122 R80 80 CT C -0.120 +H18 72.629997253 48.887001038 64.389999390 R80 80 HC H 0.060 +H19 71.815002441 47.750000000 65.438003540 R80 80 HC H 0.060 +C10 73.958000183 47.601001740 65.484001160 R80 80 CT C -0.180 +H20 73.983001709 47.122001648 66.441001892 R80 80 HC H 0.060 +H21 74.796997070 48.259998322 65.392997742 R80 80 HC H 0.060 +H22 74.000999451 46.860000610 64.712997437 R80 80 HC H 0.060 +C1 37.285999298 17.059000015 27.274000168 R81 81 CT C -0.180 +H1 37.603000641 17.031999588 26.253000259 R81 81 HC H 0.060 +H2 38.099998474 17.375999451 27.892000198 R81 81 HC H 0.060 +H3 36.967998505 16.083000183 27.575000763 R81 81 HC H 0.060 +C2 36.113998413 18.048000336 27.420999527 R81 81 CT C -0.120 +H4 35.299999237 17.731000900 26.802999496 R81 81 HC H 0.060 +H5 35.796001434 18.075000763 28.441999435 R81 81 HC H 0.060 +C3 36.570999146 19.452999115 26.988000870 R81 81 CT C -0.120 +H6 36.888000488 19.426000595 25.965999603 R81 81 HC H 0.060 +H7 37.384998322 19.770000458 27.606000900 R81 81 HC H 0.060 +C4 35.398998260 20.441999435 27.135000229 R81 81 CT C -0.120 +H8 35.081001282 20.468999863 28.156999588 R81 81 HC H 0.060 +H9 34.585998535 20.125000000 26.516000748 R81 81 HC H 0.060 +C5 35.855998993 21.847000122 26.701999664 R81 81 CT C -0.120 +H10 36.173000336 21.819999695 25.680999756 R81 81 HC H 0.060 +H11 36.669998169 22.163999557 27.319999695 R81 81 HC H 0.060 +C6 34.683998108 22.834999084 26.849000931 R81 81 CT C -0.120 +H12 34.367000580 22.864000320 27.870000839 R81 81 HC H 0.060 +H13 33.870998383 22.518999100 26.231000900 R81 81 HC H 0.060 +C7 35.140998840 24.240999222 26.416000366 R81 81 CT C -0.120 +H14 35.458000183 24.214000702 25.393999100 R81 81 HC H 0.060 +H15 35.955001831 24.558000565 27.034000397 R81 81 HC H 0.060 +C8 33.969001770 25.229999542 26.562999725 R81 81 CT C -0.120 +H16 33.651000977 25.256999969 27.583999634 R81 81 HC H 0.060 +H17 33.155998230 24.913000107 25.944999695 R81 81 HC H 0.060 +C9 34.425998688 26.635000229 26.128999710 R81 81 CT C -0.120 +H18 34.743000031 26.607999802 25.107999802 R81 81 HC H 0.060 +H19 35.240001678 26.951999664 26.747999191 R81 81 HC H 0.060 +C10 33.255001068 27.624000549 26.277000427 R81 81 CT C -0.180 +H20 32.937000275 27.652000427 27.298999786 R81 81 HC H 0.060 +H21 32.441001892 27.306999207 25.658000946 R81 81 HC H 0.060 +H22 33.571998596 28.600999832 25.975999832 R81 81 HC H 0.060 +C1 12.939999580 27.002000809 37.841999054 R82 82 CT C -0.180 +H1 12.932999611 26.805999756 36.790000916 R82 82 HC H 0.060 +H2 13.449000359 26.209999084 38.348999023 R82 82 HC H 0.060 +H3 11.934000015 27.065999985 38.199001312 R82 82 HC H 0.060 +C2 13.664999962 28.333999634 38.111000061 R82 82 CT C -0.120 +H4 13.154999733 29.125999451 37.604000092 R82 82 HC H 0.060 +H5 13.670999527 28.531000137 39.162998199 R82 82 HC H 0.060 +C3 15.112999916 28.243000031 37.597000122 R82 82 CT C -0.120 +H6 15.107000351 28.047000885 36.546001434 R82 82 HC H 0.060 +H7 15.623000145 27.450000763 38.105998993 R82 82 HC H 0.060 +C4 15.838999748 29.573999405 37.867000580 R82 82 CT C -0.120 +H8 15.845000267 29.770999908 38.918998718 R82 82 HC H 0.060 +H9 15.329999924 30.367000580 37.359001160 R82 82 HC H 0.060 +C5 17.288000107 29.482999802 37.353000641 R82 82 CT C -0.120 +H10 17.281999588 29.287000656 36.301998138 R82 82 HC H 0.060 +H11 17.797000885 28.690999985 37.861000061 R82 82 HC H 0.060 +C6 18.011999130 30.815000534 37.623001099 R82 82 CT C -0.120 +H12 18.018999100 31.011999130 38.673999786 R82 82 HC H 0.060 +H13 17.503000259 31.607000351 37.115001678 R82 82 HC H 0.060 +C7 19.461000443 30.724000931 37.109001160 R82 82 CT C -0.120 +H14 19.454999924 30.527999878 36.056999207 R82 82 HC H 0.060 +H15 19.969999313 29.931999207 37.616001129 R82 82 HC H 0.060 +C8 20.186000824 32.055999756 37.377998352 R82 82 CT C -0.120 +H16 20.193000793 32.251998901 38.430000305 R82 82 HC H 0.060 +H17 19.677000046 32.847999573 36.869998932 R82 82 HC H 0.060 +C9 21.635000229 31.964000702 36.863998413 R82 82 CT C -0.120 +H18 21.628999710 31.767999649 35.812000275 R82 82 HC H 0.060 +H19 22.145000458 31.172000885 37.373001099 R82 82 HC H 0.060 +C10 22.361000061 33.296001434 37.133998871 R82 82 CT C -0.180 +H20 22.367000580 33.493000031 38.186000824 R82 82 HC H 0.060 +H21 21.850999832 34.088001251 36.625999451 R82 82 HC H 0.060 +H22 23.367000580 33.231998444 36.777000427 R82 82 HC H 0.060 +C1 56.812000275 64.617996216 6.067999840 R83 83 CT C -0.180 +H1 56.583999634 64.265998840 7.052000046 R83 83 HC H 0.060 +H2 57.856998444 64.833999634 5.999000072 R83 83 HC H 0.060 +H3 56.250000000 65.505996704 5.868000031 R83 83 HC H 0.060 +C2 56.442001343 63.534999847 5.037000179 R83 83 CT C -0.120 +H4 55.395999908 63.319000244 5.105999947 R83 83 HC H 0.060 +H5 56.668998718 63.887001038 4.052000046 R83 83 HC H 0.060 +C3 57.250999451 62.256999969 5.323999882 R83 83 CT C -0.120 +H6 57.022998810 61.903999329 6.308000088 R83 83 HC H 0.060 +H7 58.297000885 62.472999573 5.255000114 R83 83 HC H 0.060 +C4 56.881999969 61.173000336 4.293000221 R83 83 CT C -0.120 +H8 57.109001160 61.525001526 3.308000088 R83 83 HC H 0.060 +H9 55.835998535 60.957000732 4.362999916 R83 83 HC H 0.060 +C5 57.691001892 59.895000458 4.580999851 R83 83 CT C -0.120 +H10 57.463001251 59.541999817 5.565000057 R83 83 HC H 0.060 +H11 58.736000061 60.111000061 4.511000156 R83 83 HC H 0.060 +C6 57.320999146 58.812000275 3.549999952 R83 83 CT C -0.120 +H12 57.548000336 59.162998199 2.565000057 R83 83 HC H 0.060 +H13 56.276000977 58.596000671 3.618999958 R83 83 HC H 0.060 +C7 58.130001068 57.533000946 3.836999893 R83 83 CT C -0.120 +H14 57.902000427 57.180999756 4.821000099 R83 83 HC H 0.060 +H15 59.174999237 57.749000549 3.767999887 R83 83 HC H 0.060 +C8 57.759998322 56.450000763 2.805999994 R83 83 CT C -0.120 +H16 57.986999512 56.801998138 1.822000027 R83 83 HC H 0.060 +H17 56.715000153 56.233001709 2.875999928 R83 83 HC H 0.060 +C9 58.569000244 55.171001434 3.094000101 R83 83 CT C -0.120 +H18 58.341999054 54.818000793 4.078000069 R83 83 HC H 0.060 +H19 59.615001678 55.387001038 3.023999929 R83 83 HC H 0.060 +C10 58.201000214 54.088001251 2.062999964 R83 83 CT C -0.180 +H20 58.428001404 54.439998627 1.077999949 R83 83 HC H 0.060 +H21 57.154998779 53.870998383 2.131999969 R83 83 HC H 0.060 +H22 58.763000488 53.199001312 2.263000011 R83 83 HC H 0.060 +C1 16.513000488 11.524999619 57.182998657 R84 84 CT C -0.180 +H1 16.082000732 10.840999603 56.484001160 R84 84 HC H 0.060 +H2 16.111999512 11.340999603 58.157001495 R84 84 HC H 0.060 +H3 16.285999298 12.527999878 56.887001038 R84 84 HC H 0.060 +C2 18.041000366 11.333999634 57.210998535 R84 84 CT C -0.120 +H4 18.441999435 11.517999649 56.236999512 R84 84 HC H 0.060 +H5 18.474000931 12.020000458 57.909999847 R84 84 HC H 0.060 +C3 18.368999481 9.890999794 57.637001038 R84 84 CT C -0.120 +H6 17.937999725 9.206000328 56.937999725 R84 84 HC H 0.060 +H7 17.968000412 9.706999779 58.612998962 R84 84 HC H 0.060 +C4 19.896999359 9.699000359 57.666999817 R84 84 CT C -0.120 +H8 20.329999924 10.385000229 58.366001129 R84 84 HC H 0.060 +H9 20.298000336 9.883000374 56.692001343 R84 84 HC H 0.060 +C5 20.225000381 8.255999565 58.092998505 R84 84 CT C -0.120 +H10 19.794000626 7.571000099 57.394001007 R84 84 HC H 0.060 +H11 19.823999405 8.071999550 59.067001343 R84 84 HC H 0.060 +C6 21.753000259 8.064999580 58.122001648 R84 84 CT C -0.120 +H12 22.186000824 8.748999596 58.820999146 R84 84 HC H 0.060 +H13 22.153999329 8.248999596 57.146999359 R84 84 HC H 0.060 +C7 22.080999374 6.622000217 58.547000885 R84 84 CT C -0.120 +H14 21.649999619 5.936999798 57.847999573 R84 84 HC H 0.060 +H15 21.680000305 6.436999798 59.521999359 R84 84 HC H 0.060 +C8 23.608999252 6.429999828 58.576000214 R84 84 CT C -0.120 +H16 24.041999817 7.114999771 59.275001526 R84 84 HC H 0.060 +H17 24.010000229 6.613999844 57.602001190 R84 84 HC H 0.060 +C9 23.937000275 4.986000061 59.001998901 R84 84 CT C -0.120 +H18 23.506000519 4.301000118 58.303001404 R84 84 HC H 0.060 +H19 23.535999298 4.802000046 59.977001190 R84 84 HC H 0.060 +C10 25.465000153 4.795000076 59.032001495 R84 84 CT C -0.180 +H20 25.898000717 5.480000019 59.730998993 R84 84 HC H 0.060 +H21 25.865999222 4.979000092 58.056999207 R84 84 HC H 0.060 +H22 25.693000793 3.792000055 59.327999115 R84 84 HC H 0.060 +C1 54.778999329 39.598999023 58.159000397 R85 85 CT C -0.180 +H1 55.414001465 38.926998138 57.622001648 R85 85 HC H 0.060 +H2 55.150001526 39.722999573 59.154998779 R85 85 HC H 0.060 +H3 53.786998749 39.200000763 58.194999695 R85 85 HC H 0.060 +C2 54.756999969 40.964000702 57.445999146 R85 85 CT C -0.120 +H4 54.384998322 40.840999603 56.451000214 R85 85 HC H 0.060 +H5 54.119998932 41.637001038 57.983001709 R85 85 HC H 0.060 +C3 56.183998108 41.539001465 57.395000458 R85 85 CT C -0.120 +H6 56.819999695 40.867000580 56.856998444 R85 85 HC H 0.060 +H7 56.555000305 41.662998199 58.390998840 R85 85 HC H 0.060 +C4 56.162998199 42.904998779 56.682998657 R85 85 CT C -0.120 +H8 55.527000427 43.576999664 57.219001770 R85 85 HC H 0.060 +H9 55.791999817 42.780998230 55.686000824 R85 85 HC H 0.060 +C5 57.590999603 43.479000092 56.631000519 R85 85 CT C -0.120 +H10 58.226001740 42.806999207 56.094001770 R85 85 HC H 0.060 +H11 57.962001801 43.603000641 57.625999451 R85 85 HC H 0.060 +C6 57.568000793 44.844001770 55.917999268 R85 85 CT C -0.120 +H12 56.932998657 45.516998291 56.455001831 R85 85 HC H 0.060 +H13 57.196998596 44.721000671 54.923000336 R85 85 HC H 0.060 +C7 58.995998383 45.418998718 55.866001129 R85 85 CT C -0.120 +H14 59.631999969 44.747001648 55.328998566 R85 85 HC H 0.060 +H15 59.367000580 45.541999817 56.861999512 R85 85 HC H 0.060 +C8 58.973999023 46.784000397 55.153999329 R85 85 CT C -0.120 +H16 58.338001251 47.457000732 55.689998627 R85 85 HC H 0.060 +H17 58.603000641 46.660999298 54.158000946 R85 85 HC H 0.060 +C9 60.402000427 47.359001160 55.102001190 R85 85 CT C -0.120 +H18 61.037998199 46.687000275 54.564998627 R85 85 HC H 0.060 +H19 60.772998810 47.483001709 56.097999573 R85 85 HC H 0.060 +C10 60.381000519 48.724998474 54.389999390 R85 85 CT C -0.180 +H20 59.743999481 49.397998810 54.926998138 R85 85 HC H 0.060 +H21 60.009998322 48.601001740 53.393001556 R85 85 HC H 0.060 +H22 61.373001099 49.124000549 54.354000092 R85 85 HC H 0.060 +C1 21.797000885 54.907001495 57.478000641 R86 86 CT C -0.180 +H1 22.681999207 54.340999603 57.278999329 R86 86 HC H 0.060 +H2 22.031999588 55.950000763 57.479999542 R86 86 HC H 0.060 +H3 21.403999329 54.629001617 58.433998108 R86 86 HC H 0.060 +C2 20.746999741 54.618999481 56.388999939 R86 86 CT C -0.120 +H4 20.511999130 53.575000763 56.387001038 R86 86 HC H 0.060 +H5 19.861000061 55.183998108 56.588001251 R86 86 HC H 0.060 +C3 21.312999725 55.019001007 55.013999939 R86 86 CT C -0.120 +H6 22.198999405 54.453998566 54.813999176 R86 86 HC H 0.060 +H7 21.548000336 56.063999176 55.014999390 R86 86 HC H 0.060 +C4 20.263999939 54.731998444 53.923000336 R86 86 CT C -0.120 +H8 19.377000809 55.297000885 54.123001099 R86 86 HC H 0.060 +H9 20.028999329 53.687999725 53.922000885 R86 86 HC H 0.060 +C5 20.829999924 55.132999420 52.548000336 R86 86 CT C -0.120 +H10 21.715000153 54.567001343 52.347999573 R86 86 HC H 0.060 +H11 21.065000534 56.175998688 52.548999786 R86 86 HC H 0.060 +C6 19.780000687 54.844001770 51.458000183 R86 86 CT C -0.120 +H12 18.893999100 55.409999847 51.657001495 R86 86 HC H 0.060 +H13 19.545000076 53.800998688 51.457000732 R86 86 HC H 0.060 +C7 20.346000671 55.244998932 50.083000183 R86 86 CT C -0.120 +H14 21.232000351 54.679000854 49.882999420 R86 86 HC H 0.060 +H15 20.580999374 56.287998199 50.084999084 R86 86 HC H 0.060 +C8 19.297000885 54.957000732 48.993000031 R86 86 CT C -0.120 +H16 18.409999847 55.521999359 49.192001343 R86 86 HC H 0.060 +H17 19.061000824 53.914001465 48.991001129 R86 86 HC H 0.060 +C9 19.863000870 55.358001709 47.617000580 R86 86 CT C -0.120 +H18 20.747999191 54.791999817 47.416999817 R86 86 HC H 0.060 +H19 20.097999573 56.402000427 47.618999481 R86 86 HC H 0.060 +C10 18.812999725 55.069999695 46.527000427 R86 86 CT C -0.180 +H20 17.927000046 55.636001587 46.727001190 R86 86 HC H 0.060 +H21 18.577999115 54.026000977 46.526000977 R86 86 HC H 0.060 +H22 19.205999374 55.348999023 45.571998596 R86 86 HC H 0.060 +C1 36.097000122 31.253999710 64.966003418 R87 87 CT C -0.180 +H1 36.050998688 31.200000763 66.032997131 R87 87 HC H 0.060 +H2 36.897998810 31.899999619 64.675003052 R87 87 HC H 0.060 +H3 35.173000336 31.638000488 64.588996887 R87 87 HC H 0.060 +C2 36.340000153 29.844999313 64.391998291 R87 87 CT C -0.120 +H4 35.539001465 29.198999405 64.681999207 R87 87 HC H 0.060 +H5 36.384998322 29.899000168 63.324001312 R87 87 HC H 0.060 +C3 37.669998169 29.291999817 64.934997559 R87 87 CT C -0.120 +H6 37.625000000 29.238000870 66.001998901 R87 87 HC H 0.060 +H7 38.471000671 29.938999176 64.642997742 R87 87 HC H 0.060 +C4 37.914001465 27.884000778 64.360000610 R87 87 CT C -0.120 +H8 37.958999634 27.937000275 63.291999817 R87 87 HC H 0.060 +H9 37.111999512 27.236999512 64.651000977 R87 87 HC H 0.060 +C5 39.243999481 27.330999374 64.902999878 R87 87 CT C -0.120 +H10 39.199001312 27.275999069 65.970001221 R87 87 HC H 0.060 +H11 40.044998169 27.976999283 64.611999512 R87 87 HC H 0.060 +C6 39.486000061 25.922000885 64.328002930 R87 87 CT C -0.120 +H12 39.532001495 25.975000381 63.259998322 R87 87 HC H 0.060 +H13 38.686000824 25.275999069 64.619003296 R87 87 HC H 0.060 +C7 40.817001343 25.368999481 64.871002197 R87 87 CT C -0.120 +H14 40.770999908 25.315000534 65.939002991 R87 87 HC H 0.060 +H15 41.617000580 26.016000748 64.581001282 R87 87 HC H 0.060 +C8 41.060001373 23.961000443 64.296997070 R87 87 CT C -0.120 +H16 41.104999542 24.013999939 63.229000092 R87 87 HC H 0.060 +H17 40.258998871 23.313999176 64.587997437 R87 87 HC H 0.060 +C9 42.389999390 23.406999588 64.839996338 R87 87 CT C -0.120 +H18 42.345001221 23.353000641 65.907997131 R87 87 HC H 0.060 +H19 43.191001892 24.054000854 64.549003601 R87 87 HC H 0.060 +C10 42.633998871 21.999000549 64.264999390 R87 87 CT C -0.180 +H20 42.679000854 22.052000046 63.196998596 R87 87 HC H 0.060 +H21 41.833000183 21.351999283 64.556999207 R87 87 HC H 0.060 +H22 43.557998657 21.614999771 64.642997742 R87 87 HC H 0.060 +C1 47.015998840 59.478000641 46.604999542 R88 88 CT C -0.180 +H1 47.908000946 58.922000885 46.410999298 R88 88 HC H 0.060 +H2 46.261001587 59.199001312 45.901000977 R88 88 HC H 0.060 +H3 47.221000671 60.523998260 46.513000488 R88 88 HC H 0.060 +C2 46.523998260 59.176998138 48.033000946 R88 88 CT C -0.120 +H4 47.278999329 59.455001831 48.736999512 R88 88 HC H 0.060 +H5 45.631000519 59.734001160 48.228000641 R88 88 HC H 0.060 +C3 46.229000092 57.671001434 48.166000366 R88 88 CT C -0.120 +H6 47.120998383 57.113998413 47.971000671 R88 88 HC H 0.060 +H7 45.472000122 57.391998291 47.460998535 R88 88 HC H 0.060 +C4 45.735000610 57.368000031 49.592998505 R88 88 CT C -0.120 +H8 44.842998505 57.925998688 49.787998199 R88 88 HC H 0.060 +H9 46.492000580 57.646999359 50.298000336 R88 88 HC H 0.060 +C5 45.439998627 55.862998962 49.726001740 R88 88 CT C -0.120 +H10 46.332000732 55.305999756 49.532001495 R88 88 HC H 0.060 +H11 44.685001373 55.583999634 49.021999359 R88 88 HC H 0.060 +C6 44.948001862 55.561000824 51.153999329 R88 88 CT C -0.120 +H12 44.055000305 56.117000580 51.348999023 R88 88 HC H 0.060 +H13 45.702999115 55.840000153 51.858001709 R88 88 HC H 0.060 +C7 44.652999878 54.055000305 51.285999298 R88 88 CT C -0.120 +H14 45.544998169 53.498001099 51.091999054 R88 88 HC H 0.060 +H15 43.896999359 53.777000427 50.582000732 R88 88 HC H 0.060 +C8 44.160999298 53.752998352 52.714000702 R88 88 CT C -0.120 +H16 43.268001556 54.310001373 52.909999847 R88 88 HC H 0.060 +H17 44.916000366 54.030998230 53.417999268 R88 88 HC H 0.060 +C9 43.865001678 52.247001648 52.847000122 R88 88 CT C -0.120 +H18 44.757999420 51.689998627 52.652999878 R88 88 HC H 0.060 +H19 43.109001160 51.967998505 52.143001556 R88 88 HC H 0.060 +C10 43.372001648 51.944000244 54.275001526 R88 88 CT C -0.180 +H20 42.479000092 52.501998901 54.470001221 R88 88 HC H 0.060 +H21 44.127998352 52.222999573 54.979000092 R88 88 HC H 0.060 +H22 43.166999817 50.897998810 54.367000580 R88 88 HC H 0.060 +C1 52.145999908 62.131999969 23.100999832 R89 89 CT C -0.180 +H1 51.794998169 61.339000702 22.475999832 R89 89 HC H 0.060 +H2 51.722999573 63.058998108 22.774000168 R89 89 HC H 0.060 +H3 53.213001251 62.187000275 23.042999268 R89 89 HC H 0.060 +C2 51.724998474 61.862998962 24.558000565 R89 89 CT C -0.120 +H4 52.147998810 60.937000275 24.885999680 R89 89 HC H 0.060 +H5 52.076999664 62.657001495 25.184000015 R89 89 HC H 0.060 +C3 50.189998627 61.784999847 24.642000198 R89 89 CT C -0.120 +H6 49.838001251 60.991001129 24.017000198 R89 89 HC H 0.060 +H7 49.766998291 62.712001801 24.315000534 R89 89 HC H 0.060 +C4 49.768001556 61.515998840 26.099000931 R89 89 CT C -0.120 +H8 50.119998932 62.310001373 26.725000381 R89 89 HC H 0.060 +H9 50.191001892 60.589000702 26.427000046 R89 89 HC H 0.060 +C5 48.231998444 61.437999725 26.183000565 R89 89 CT C -0.120 +H10 47.881000519 60.644001007 25.559000015 R89 89 HC H 0.060 +H11 47.810001373 62.365001678 25.856000900 R89 89 HC H 0.060 +C6 47.812000275 61.168998718 27.639999390 R89 89 CT C -0.120 +H12 48.162998199 61.962001801 28.266000748 R89 89 HC H 0.060 +H13 48.235000610 60.243000031 27.968000412 R89 89 HC H 0.060 +C7 46.276000977 61.090999603 27.724000931 R89 89 CT C -0.120 +H14 45.924999237 60.297000885 27.100000381 R89 89 HC H 0.060 +H15 45.854000092 62.016998291 27.396999359 R89 89 HC H 0.060 +C8 45.854999542 60.820999146 29.180999756 R89 89 CT C -0.120 +H16 46.207000732 61.615001678 29.806999207 R89 89 HC H 0.060 +H17 46.277999878 59.895000458 29.509000778 R89 89 HC H 0.060 +C9 44.319000244 60.743000031 29.264999390 R89 89 CT C -0.120 +H18 43.966999054 59.949001312 28.641000748 R89 89 HC H 0.060 +H19 43.895999908 61.669998169 28.937999725 R89 89 HC H 0.060 +C10 43.897998810 60.474998474 30.722000122 R89 89 CT C -0.180 +H20 44.250000000 61.268001556 31.347999573 R89 89 HC H 0.060 +H21 44.319999695 59.547000885 31.049999237 R89 89 HC H 0.060 +H22 42.831001282 60.419998169 30.781000137 R89 89 HC H 0.060 +C1 60.228000641 7.670000076 71.206001282 R90 90 CT C -0.180 +H1 59.582000732 6.954999924 70.741996765 R90 90 HC H 0.060 +H2 61.247001648 7.388000011 71.044998169 R90 90 HC H 0.060 +H3 60.027999878 7.701000214 72.257003784 R90 90 HC H 0.060 +C2 59.977001190 9.062000275 70.596000671 R90 90 CT C -0.120 +H4 58.958000183 9.343000412 70.757003784 R90 90 HC H 0.060 +H5 60.623001099 9.777000427 71.060997009 R90 90 HC H 0.060 +C3 60.264999390 9.017000198 69.083999634 R90 90 CT C -0.120 +H6 59.618999481 8.303000450 68.617996216 R90 90 HC H 0.060 +H7 61.284999847 8.736000061 68.922996521 R90 90 HC H 0.060 +C4 60.015998840 10.409000397 68.472000122 R90 90 CT C -0.120 +H8 60.660999298 11.125000000 68.938003540 R90 90 HC H 0.060 +H9 58.994998932 10.690999985 68.633003235 R90 90 HC H 0.060 +C5 60.303001404 10.364999771 66.959999084 R90 90 CT C -0.120 +H10 59.658000946 9.649999619 66.495002747 R90 90 HC H 0.060 +H11 61.323001862 10.083000183 66.799003601 R90 90 HC H 0.060 +C6 60.053001404 11.755999565 66.349998474 R90 90 CT C -0.120 +H12 60.698001862 12.472000122 66.814002991 R90 90 HC H 0.060 +H13 59.033000946 12.038000107 66.511001587 R90 90 HC H 0.060 +C7 60.340000153 11.711999893 64.837997437 R90 90 CT C -0.120 +H14 59.694999695 10.996999741 64.372001648 R90 90 HC H 0.060 +H15 61.360000610 11.430000305 64.677001953 R90 90 HC H 0.060 +C8 60.090000153 13.102999687 64.225997925 R90 90 CT C -0.120 +H16 60.735000610 13.819000244 64.691001892 R90 90 HC H 0.060 +H17 59.070999146 13.385000229 64.387001038 R90 90 HC H 0.060 +C9 60.377998352 13.059000015 62.714000702 R90 90 CT C -0.120 +H18 59.731998444 12.343999863 62.249000549 R90 90 HC H 0.060 +H19 61.397998810 12.777999878 62.553001404 R90 90 HC H 0.060 +C10 60.127998352 14.451000214 62.103000641 R90 90 CT C -0.180 +H20 60.773998260 15.166999817 62.568000793 R90 90 HC H 0.060 +H21 59.108001709 14.732000351 62.263999939 R90 90 HC H 0.060 +H22 60.327999115 14.420000076 61.051998138 R90 90 HC H 0.060 +C1 33.001998901 73.216003418 31.836000443 R91 91 CT C -0.180 +H1 33.486000061 73.654998779 32.682998657 R91 91 HC H 0.060 +H2 33.472999573 73.557998657 30.938999176 R91 91 HC H 0.060 +H3 31.971000671 73.499000549 31.827999115 R91 91 HC H 0.060 +C2 33.111000061 71.681999207 31.920999527 R91 91 CT C -0.120 +H4 32.639999390 71.339996338 32.819000244 R91 91 HC H 0.060 +H5 32.625999451 71.241996765 31.075000763 R91 91 HC H 0.060 +C3 34.596000671 71.273002625 31.933000565 R91 91 CT C -0.120 +H6 35.080001831 71.711997986 32.778999329 R91 91 HC H 0.060 +H7 35.067001343 71.614997864 31.034000397 R91 91 HC H 0.060 +C4 34.706001282 69.738998413 32.016998291 R91 91 CT C -0.120 +H8 34.221000671 69.299003601 31.170000076 R91 91 HC H 0.060 +H9 34.235000610 69.397003174 32.915000916 R91 91 HC H 0.060 +C5 36.191001892 69.331001282 32.027999878 R91 91 CT C -0.120 +H10 36.674999237 69.769996643 32.875000000 R91 91 HC H 0.060 +H11 36.660999298 69.672996521 31.129999161 R91 91 HC H 0.060 +C6 36.299999237 67.796997070 32.112998962 R91 91 CT C -0.120 +H12 35.816001892 67.357002258 31.266000748 R91 91 HC H 0.060 +H13 35.828998566 67.455001831 33.009998322 R91 91 HC H 0.060 +C7 37.784000397 67.388000488 32.124000549 R91 91 CT C -0.120 +H14 38.269001007 67.827003479 32.971000671 R91 91 HC H 0.060 +H15 38.255001068 67.730003357 31.225999832 R91 91 HC H 0.060 +C8 37.894001007 65.853996277 32.208999634 R91 91 CT C -0.120 +H16 37.409999847 65.415000916 31.361999512 R91 91 HC H 0.060 +H17 37.423000336 65.512001038 33.105998993 R91 91 HC H 0.060 +C9 39.379001617 65.445999146 32.220001221 R91 91 CT C -0.120 +H18 39.863998413 65.885002136 33.067001343 R91 91 HC H 0.060 +H19 39.849998474 65.788002014 31.322000504 R91 91 HC H 0.060 +C10 39.488998413 63.911998749 32.304000854 R91 91 CT C -0.180 +H20 39.004001617 63.472000122 31.457000732 R91 91 HC H 0.060 +H21 39.018001556 63.569999695 33.202999115 R91 91 HC H 0.060 +H22 40.520999908 63.627998352 32.312000275 R91 91 HC H 0.060 +C1 24.670999527 64.491996765 70.533996582 R92 92 CT C -0.180 +H1 24.523000717 65.424003601 70.031997681 R92 92 HC H 0.060 +H2 24.200000763 63.708000183 69.978996277 R92 92 HC H 0.060 +H3 24.243000031 64.541999817 71.513000488 R92 92 HC H 0.060 +C2 26.180000305 64.205001831 70.650001526 R92 92 CT C -0.120 +H4 26.650999069 64.987998962 71.205001831 R92 92 HC H 0.060 +H5 26.327999115 63.271999359 71.152999878 R92 92 HC H 0.060 +C3 26.797000885 64.130996704 69.240997314 R92 92 CT C -0.120 +H6 26.649000168 65.064002991 68.737998962 R92 92 HC H 0.060 +H7 26.326000214 63.347000122 68.684997559 R92 92 HC H 0.060 +C4 28.305999756 63.842998505 69.355003357 R92 92 CT C -0.120 +H8 28.454000473 62.909999847 69.859001160 R92 92 HC H 0.060 +H9 28.777000427 64.627998352 69.911003113 R92 92 HC H 0.060 +C5 28.923000336 63.770000458 67.945999146 R92 92 CT C -0.120 +H10 28.774999619 64.703002930 67.443000793 R92 92 HC H 0.060 +H11 28.451999664 62.986000061 67.390998840 R92 92 HC H 0.060 +C6 30.431999207 63.483001709 68.061996460 R92 92 CT C -0.120 +H12 30.579999924 62.549999237 68.564002991 R92 92 HC H 0.060 +H13 30.902000427 64.265998840 68.616996765 R92 92 HC H 0.060 +C7 31.048999786 63.409999847 66.652000427 R92 92 CT C -0.120 +H14 30.900999069 64.342002869 66.149002075 R92 92 HC H 0.060 +H15 30.577999115 62.625999451 66.097000122 R92 92 HC H 0.060 +C8 32.557998657 63.122001648 66.766998291 R92 92 CT C -0.120 +H16 32.706001282 62.189998627 67.271003723 R92 92 HC H 0.060 +H17 33.028999329 63.905998230 67.321998596 R92 92 HC H 0.060 +C9 33.174999237 63.048999786 65.358001709 R92 92 CT C -0.120 +H18 33.027000427 63.981998444 64.855003357 R92 92 HC H 0.060 +H19 32.703998566 62.264999390 64.803001404 R92 92 HC H 0.060 +C10 34.683998108 62.761001587 65.472999573 R92 92 CT C -0.180 +H20 34.832000732 61.827999115 65.975997925 R92 92 HC H 0.060 +H21 35.154998779 63.546001434 66.027999878 R92 92 HC H 0.060 +H22 35.111999512 62.709999084 64.492996216 R92 92 HC H 0.060 +C1 31.167999268 29.368000031 28.929000854 R93 93 CT C -0.180 +H1 31.093999863 28.309000015 28.804000854 R93 93 HC H 0.060 +H2 30.250999451 29.829000473 28.627000809 R93 93 HC H 0.060 +H3 31.969999313 29.743000031 28.329000473 R93 93 HC H 0.060 +C2 31.441999435 29.691999435 30.409999847 R93 93 CT C -0.120 +H4 32.358001709 29.231000900 30.711999893 R93 93 HC H 0.060 +H5 31.517000198 30.752000809 30.535999298 R93 93 HC H 0.060 +C3 30.287000656 29.152999878 31.274000168 R93 93 CT C -0.120 +H6 30.211999893 28.093000412 31.149000168 R93 93 HC H 0.060 +H7 29.368999481 29.614000320 30.972000122 R93 93 HC H 0.060 +C4 30.559000015 29.476999283 32.755001068 R93 93 CT C -0.120 +H8 30.634000778 30.537000656 32.881000519 R93 93 HC H 0.060 +H9 31.476999283 29.016000748 33.057998657 R93 93 HC H 0.060 +C5 29.403999329 28.937999725 33.619998932 R93 93 CT C -0.120 +H10 29.329000473 27.878000259 33.494998932 R93 93 HC H 0.060 +H11 28.486999512 29.399000168 33.318000793 R93 93 HC H 0.060 +C6 29.677999496 29.261999130 35.099998474 R93 93 CT C -0.120 +H12 29.753000259 30.320999146 35.227001190 R93 93 HC H 0.060 +H13 30.594999313 28.801000595 35.402999878 R93 93 HC H 0.060 +C7 28.523000717 28.722999573 35.965000153 R93 93 CT C -0.120 +H14 28.447999954 27.663000107 35.840000153 R93 93 HC H 0.060 +H15 27.606000900 29.183000565 35.661998749 R93 93 HC H 0.060 +C8 28.795999527 29.045999527 37.445999146 R93 93 CT C -0.120 +H16 28.871000290 30.106000900 37.571998596 R93 93 HC H 0.060 +H17 29.712999344 28.584999084 37.748001099 R93 93 HC H 0.060 +C9 27.641000748 28.506999969 38.310001373 R93 93 CT C -0.120 +H18 27.565999985 27.447000504 38.185001373 R93 93 HC H 0.060 +H19 26.724000931 28.968000412 38.007999420 R93 93 HC H 0.060 +C10 27.913999557 28.830999374 39.791000366 R93 93 CT C -0.180 +H20 27.989000320 29.891000748 39.916999817 R93 93 HC H 0.060 +H21 28.830999374 28.370000839 40.094001770 R93 93 HC H 0.060 +H22 27.111000061 28.455999374 40.391998291 R93 93 HC H 0.060 +C1 57.837001801 63.721000671 62.312999725 R94 94 CT C -0.180 +H1 57.037998199 63.321998596 61.724998474 R94 94 HC H 0.060 +H2 57.486000061 63.921001434 63.303001404 R94 94 HC H 0.060 +H3 58.186000824 64.629997253 61.868000031 R94 94 HC H 0.060 +C2 58.990001678 62.701999664 62.370998383 R94 94 CT C -0.120 +H4 59.340000153 62.502998352 61.380001068 R94 94 HC H 0.060 +H5 59.790000916 63.102001190 62.958000183 R94 94 HC H 0.060 +C3 58.486999512 61.395000458 63.011001587 R94 94 CT C -0.120 +H6 57.687000275 60.994998932 62.423999786 R94 94 HC H 0.060 +H7 58.137001038 61.595001221 64.002998352 R94 94 HC H 0.060 +C4 59.639999390 60.375999451 63.070999146 R94 94 CT C -0.120 +H8 60.441001892 60.776000977 63.658000946 R94 94 HC H 0.060 +H9 59.990001678 60.175998688 62.078998566 R94 94 HC H 0.060 +C5 59.137001038 59.069000244 63.710998535 R94 94 CT C -0.120 +H10 58.338001251 58.667999268 63.124000549 R94 94 HC H 0.060 +H11 58.786998749 59.268001556 64.702003479 R94 94 HC H 0.060 +C6 60.290000916 58.049999237 63.770000458 R94 94 CT C -0.120 +H12 61.090000153 58.449001312 64.357002258 R94 94 HC H 0.060 +H13 60.640998840 57.849998474 62.778999329 R94 94 HC H 0.060 +C7 59.786998749 56.742000580 64.410003662 R94 94 CT C -0.120 +H14 58.987998962 56.341999054 63.823001862 R94 94 HC H 0.060 +H15 59.437000275 56.942001343 65.401000977 R94 94 HC H 0.060 +C8 60.939998627 55.722999573 64.469001770 R94 94 CT C -0.120 +H16 61.741001129 56.123001099 65.055999756 R94 94 HC H 0.060 +H17 61.290000916 55.522998810 63.478000641 R94 94 HC H 0.060 +C9 60.437000275 54.415000916 65.109001160 R94 94 CT C -0.120 +H18 59.638000488 54.014999390 64.522003174 R94 94 HC H 0.060 +H19 60.087001801 54.616001129 66.100997925 R94 94 HC H 0.060 +C10 61.590000153 53.395999908 65.168998718 R94 94 CT C -0.180 +H20 62.390998840 53.796001434 65.755996704 R94 94 HC H 0.060 +H21 61.939998627 53.195999146 64.177001953 R94 94 HC H 0.060 +H22 61.241001129 52.487998962 65.612998962 R94 94 HC H 0.060 +C1 59.411998749 42.499000549 25.827999115 R95 95 CT C -0.180 +H1 59.207000732 43.409999847 25.306999207 R95 95 HC H 0.060 +H2 59.627998352 42.714000702 26.853000641 R95 95 HC H 0.060 +H3 60.254001617 42.013999939 25.379999161 R95 95 HC H 0.060 +C2 58.183998108 41.573001862 25.745000839 R95 95 CT C -0.120 +H4 57.967998505 41.356998444 24.719999313 R95 95 HC H 0.060 +H5 58.389999390 40.659999847 26.264999390 R95 95 HC H 0.060 +C3 56.972000122 42.270000458 26.391000748 R95 95 CT C -0.120 +H6 56.765998840 43.180999756 25.871000290 R95 95 HC H 0.060 +H7 57.188999176 42.484001160 27.416999817 R95 95 HC H 0.060 +C4 55.743999481 41.342998505 26.309999466 R95 95 CT C -0.120 +H8 55.950000763 40.430999756 26.829999924 R95 95 HC H 0.060 +H9 55.527999878 41.129001617 25.283000946 R95 95 HC H 0.060 +C5 54.532001495 42.040000916 26.954999924 R95 95 CT C -0.120 +H10 54.326000214 42.951999664 26.434999466 R95 95 HC H 0.060 +H11 54.748001099 42.256000519 27.979999542 R95 95 HC H 0.060 +C6 53.304000854 41.113998413 26.871999741 R95 95 CT C -0.120 +H12 53.508998871 40.201999664 27.392999649 R95 95 HC H 0.060 +H13 53.088001251 40.898998260 25.847000122 R95 95 HC H 0.060 +C7 52.091999054 41.811000824 27.517999649 R95 95 CT C -0.120 +H14 51.886001587 42.722999573 26.996999741 R95 95 HC H 0.060 +H15 52.307998657 42.026000977 28.542999268 R95 95 HC H 0.060 +C8 50.863998413 40.884998322 27.434999466 R95 95 CT C -0.120 +H16 51.069000244 39.972999573 27.954999924 R95 95 HC H 0.060 +H17 50.646999359 40.669998169 26.409999847 R95 95 HC H 0.060 +C9 49.652000427 41.583000183 28.080999374 R95 95 CT C -0.120 +H18 49.444999695 42.493999481 27.561000824 R95 95 HC H 0.060 +H19 49.868000031 41.797000885 29.107000351 R95 95 HC H 0.060 +C10 48.423000336 40.655998230 27.999000549 R95 95 CT C -0.180 +H20 48.629001617 39.743999481 28.518999100 R95 95 HC H 0.060 +H21 48.207000732 40.442001343 26.972999573 R95 95 HC H 0.060 +H22 47.581001282 41.140998840 28.447999954 R95 95 HC H 0.060 +C1 19.712999344 67.276000977 52.671001434 R96 96 CT C -0.180 +H1 18.802000046 66.714996338 52.675998688 R96 96 HC H 0.060 +H2 20.354000092 66.922996521 53.451000214 R96 96 HC H 0.060 +H3 19.495000839 68.310997009 52.830001831 R96 96 HC H 0.060 +C2 20.415000916 67.102996826 51.311000824 R96 96 CT C -0.120 +H4 19.774000168 67.456001282 50.530998230 R96 96 HC H 0.060 +H5 21.326000214 67.665000916 51.305999756 R96 96 HC H 0.060 +C3 20.729000092 65.612998962 51.083000183 R96 96 CT C -0.120 +H6 19.819000244 65.051002502 51.087001801 R96 96 HC H 0.060 +H7 21.371000290 65.260002136 51.862998962 R96 96 HC H 0.060 +C4 21.431999207 65.439002991 49.722999573 R96 96 CT C -0.120 +H8 22.343000412 66.000999451 49.717998505 R96 96 HC H 0.060 +H9 20.790000916 65.791999817 48.943000793 R96 96 HC H 0.060 +C5 21.746999741 63.949001312 49.494998932 R96 96 CT C -0.120 +H10 20.836000443 63.388000488 49.499000549 R96 96 HC H 0.060 +H11 22.388000488 63.596000671 50.275001526 R96 96 HC H 0.060 +C6 22.448999405 63.776000977 48.134998322 R96 96 CT C -0.120 +H12 23.360000610 64.336997986 48.129001617 R96 96 HC H 0.060 +H13 21.808000565 64.128997803 47.354999542 R96 96 HC H 0.060 +C7 22.763000488 62.285999298 47.905998230 R96 96 CT C -0.120 +H14 21.853000641 61.724998474 47.910999298 R96 96 HC H 0.060 +H15 23.403999329 61.932998657 48.686000824 R96 96 HC H 0.060 +C8 23.465000153 62.111999512 46.546001434 R96 96 CT C -0.120 +H16 24.375999451 62.673999786 46.540000916 R96 96 HC H 0.060 +H17 22.823999405 62.465999603 45.765998840 R96 96 HC H 0.060 +C9 23.780000687 60.622001648 46.317001343 R96 96 CT C -0.120 +H18 22.868999481 60.061000824 46.321998596 R96 96 HC H 0.060 +H19 24.422000885 60.269001007 47.097999573 R96 96 HC H 0.060 +C10 24.482999802 60.449001312 44.958000183 R96 96 CT C -0.180 +H20 25.393999100 61.011001587 44.951999664 R96 96 HC H 0.060 +H21 23.840999603 60.801998138 44.176998138 R96 96 HC H 0.060 +H22 24.701000214 59.412998199 44.798999786 R96 96 HC H 0.060 +C1 51.869998932 24.072999954 33.805999756 R97 97 CT C -0.180 +H1 51.646999359 24.666000366 32.944999695 R97 97 HC H 0.060 +H2 51.251998901 23.200000763 33.808998108 R97 97 HC H 0.060 +H3 51.683998108 24.645000458 34.691001892 R97 97 HC H 0.060 +C2 53.352001190 23.652000427 33.770999908 R97 97 CT C -0.120 +H4 53.970001221 24.524999619 33.768001556 R97 97 HC H 0.060 +H5 53.575000763 23.059999466 34.632999420 R97 97 HC H 0.060 +C3 53.619998932 22.827999115 32.497001648 R97 97 CT C -0.120 +H6 53.396999359 23.420999527 31.635000229 R97 97 HC H 0.060 +H7 53.000999451 21.954999924 32.500999451 R97 97 HC H 0.060 +C4 55.101001740 22.406999588 32.460998535 R97 97 CT C -0.120 +H8 55.325000763 21.813999176 33.323001862 R97 97 HC H 0.060 +H9 55.719001770 23.280000687 32.458000183 R97 97 HC H 0.060 +C5 55.368999481 21.583000183 31.187999725 R97 97 CT C -0.120 +H10 55.145999908 22.174999237 30.326000214 R97 97 HC H 0.060 +H11 54.750000000 20.709999084 31.190999985 R97 97 HC H 0.060 +C6 56.849998474 21.162000656 31.152000427 R97 97 CT C -0.120 +H12 57.074001312 20.569000244 32.013000488 R97 97 HC H 0.060 +H13 57.467998505 22.034999847 31.149000168 R97 97 HC H 0.060 +C7 57.118000031 20.337999344 29.878999710 R97 97 CT C -0.120 +H14 56.895000458 20.930999756 29.016000748 R97 97 HC H 0.060 +H15 56.499000549 19.465999603 29.881999969 R97 97 HC H 0.060 +C8 58.598999023 19.916999817 29.841999054 R97 97 CT C -0.120 +H16 58.823001862 19.325000763 30.704000473 R97 97 HC H 0.060 +H17 59.217998505 20.790000916 29.839000702 R97 97 HC H 0.060 +C9 58.867000580 19.093000412 28.569000244 R97 97 CT C -0.120 +H18 58.644001007 19.686000824 27.705999374 R97 97 HC H 0.060 +H19 58.248001099 18.219999313 28.572000504 R97 97 HC H 0.060 +C10 60.347999573 18.672000885 28.531999588 R97 97 CT C -0.180 +H20 60.571998596 18.079000473 29.395000458 R97 97 HC H 0.060 +H21 60.966999054 19.545000076 28.528999329 R97 97 HC H 0.060 +H22 60.534000397 18.099000931 27.648000717 R97 97 HC H 0.060 +C1 25.809000015 72.030998230 42.188999176 R98 98 CT C -0.180 +H1 25.898000717 71.849998474 41.138999939 R98 98 HC H 0.060 +H2 25.211000443 71.264999390 42.634998322 R98 98 HC H 0.060 +H3 25.347000122 72.983001709 42.348999023 R98 98 HC H 0.060 +C2 27.208999634 72.027000427 42.831001282 R98 98 CT C -0.120 +H4 27.808000565 72.793998718 42.386001587 R98 98 HC H 0.060 +H5 27.121000290 72.208999634 43.881999969 R98 98 HC H 0.060 +C3 27.874000549 70.656997681 42.602001190 R98 98 CT C -0.120 +H6 27.964000702 70.474998474 41.551998138 R98 98 HC H 0.060 +H7 27.274999619 69.890998840 43.048000336 R98 98 HC H 0.060 +C4 29.274000168 70.652000427 43.244998932 R98 98 CT C -0.120 +H8 29.186000824 70.834999084 44.296001434 R98 98 HC H 0.060 +H9 29.874000549 71.418998718 42.798999786 R98 98 HC H 0.060 +C5 29.940000534 69.281997681 43.014999390 R98 98 CT C -0.120 +H10 30.028999329 69.099998474 41.965000153 R98 98 HC H 0.060 +H11 29.340999603 68.515998840 43.460998535 R98 98 HC H 0.060 +C6 31.339000702 69.278999329 43.658000946 R98 98 CT C -0.120 +H12 31.250999451 69.459999084 44.708000183 R98 98 HC H 0.060 +H13 31.937999725 70.044998169 43.212001801 R98 98 HC H 0.060 +C7 32.005001068 67.908996582 43.428001404 R98 98 CT C -0.120 +H14 32.094001770 67.726997375 42.377998352 R98 98 HC H 0.060 +H15 31.406000137 67.141998291 43.873001099 R98 98 HC H 0.060 +C8 33.404998779 67.903999329 44.069999695 R98 98 CT C -0.120 +H16 33.316001892 68.085998535 45.120998383 R98 98 HC H 0.060 +H17 34.004001617 68.669998169 43.625000000 R98 98 HC H 0.060 +C9 34.069999695 66.533996582 43.840999603 R98 98 CT C -0.120 +H18 34.159000397 66.351997375 42.790000916 R98 98 HC H 0.060 +H19 33.471000671 65.766998291 44.286998749 R98 98 HC H 0.060 +C10 35.470001221 66.528999329 44.484001160 R98 98 CT C -0.180 +H20 35.381000519 66.710998535 45.534000397 R98 98 HC H 0.060 +H21 36.069000244 67.295997620 44.036998749 R98 98 HC H 0.060 +H22 35.931999207 65.577003479 44.324001312 R98 98 HC H 0.060 +C1 53.351001740 34.569000244 72.694999695 R99 99 CT C -0.180 +H1 53.912998199 33.817001343 72.182998657 R99 99 HC H 0.060 +H2 53.965000153 35.431999207 72.848999023 R99 99 HC H 0.060 +H3 53.027000427 34.188999176 73.641998291 R99 99 HC H 0.060 +C2 52.123001099 34.957000732 71.850997925 R99 99 CT C -0.120 +H4 51.508998871 34.094001770 71.697998047 R99 99 HC H 0.060 +H5 51.558998108 35.708000183 72.363998413 R99 99 HC H 0.060 +C3 52.589000702 35.504001617 70.488998413 R99 99 CT C -0.120 +H6 53.151000977 34.751998901 69.975997925 R99 99 HC H 0.060 +H7 53.202999115 36.367000580 70.642997742 R99 99 HC H 0.060 +C4 51.361000061 35.891998291 69.643997192 R99 99 CT C -0.120 +H8 50.798000336 36.644001007 70.156997681 R99 99 HC H 0.060 +H9 50.747001648 35.028999329 69.490997314 R99 99 HC H 0.060 +C5 51.826999664 36.439998627 68.281997681 R99 99 CT C -0.120 +H10 52.388999939 35.687999725 67.768997192 R99 99 HC H 0.060 +H11 52.441001892 37.301998138 68.435997009 R99 99 HC H 0.060 +C6 50.597999573 36.826999664 67.438003540 R99 99 CT C -0.120 +H12 50.035999298 37.578998566 67.949996948 R99 99 HC H 0.060 +H13 49.985000610 35.964000702 67.285003662 R99 99 HC H 0.060 +C7 51.064998627 37.374000549 66.075996399 R99 99 CT C -0.120 +H14 51.626998901 36.622001648 65.563003540 R99 99 HC H 0.060 +H15 51.678001404 38.236000061 66.228996277 R99 99 HC H 0.060 +C8 49.835998535 37.761001587 65.231002808 R99 99 CT C -0.120 +H16 49.272998810 38.513000488 65.744003296 R99 99 HC H 0.060 +H17 49.222999573 36.898998260 65.078002930 R99 99 HC H 0.060 +C9 50.303001404 38.308998108 63.868999481 R99 99 CT C -0.120 +H18 50.865001678 37.556999207 63.355998993 R99 99 HC H 0.060 +H19 50.916999817 39.172000885 64.023002625 R99 99 HC H 0.060 +C10 49.075000763 38.696998596 63.023998260 R99 99 CT C -0.180 +H20 48.511001587 39.449001312 63.536998749 R99 99 HC H 0.060 +H21 48.460998535 37.833999634 62.869998932 R99 99 HC H 0.060 +H22 49.398998260 39.076999664 62.077999115 R99 99 HC H 0.060 +C1 24.412000656 31.329000473 67.873001099 R100 100 CT C -0.180 +H1 23.995000839 31.610000610 68.816001892 R100 100 HC H 0.060 +H2 23.798000336 30.580999374 67.418998718 R100 100 HC H 0.060 +H3 25.398000717 30.940999985 68.021003723 R100 100 HC H 0.060 +C2 24.481000900 32.563999176 66.954002380 R100 100 CT C -0.120 +H4 25.094999313 33.312999725 67.408996582 R100 100 HC H 0.060 +H5 24.899999619 32.284000397 66.010002136 R100 100 HC H 0.060 +C3 23.062000275 33.123001099 66.740997314 R100 100 CT C -0.120 +H6 22.643999100 33.403999329 67.684997559 R100 100 HC H 0.060 +H7 22.447999954 32.374000549 66.286003113 R100 100 HC H 0.060 +C4 23.129999161 34.358001709 65.821998596 R100 100 CT C -0.120 +H8 23.548000336 34.077999115 64.877998352 R100 100 HC H 0.060 +H9 23.743999481 35.106998444 66.277000427 R100 100 HC H 0.060 +C5 21.711000443 34.916999817 65.609001160 R100 100 CT C -0.120 +H10 21.291999817 35.198001862 66.552001953 R100 100 HC H 0.060 +H11 21.097000122 34.167999268 65.154998779 R100 100 HC H 0.060 +C6 21.778999329 36.152000427 64.691001892 R100 100 CT C -0.120 +H12 22.197000504 35.872001648 63.745998383 R100 100 HC H 0.060 +H13 22.393999100 36.900001526 65.144996643 R100 100 HC H 0.060 +C7 20.360000610 36.710998535 64.476997375 R100 100 CT C -0.120 +H14 19.941999435 36.992000580 65.420997620 R100 100 HC H 0.060 +H15 19.746000290 35.962001801 64.023002625 R100 100 HC H 0.060 +C8 20.427999496 37.945999146 63.558998108 R100 100 CT C -0.120 +H16 20.847000122 37.666000366 62.615001678 R100 100 HC H 0.060 +H17 21.041999817 38.694999695 64.013000488 R100 100 HC H 0.060 +C9 19.009000778 38.505001068 63.346000671 R100 100 CT C -0.120 +H18 18.590999603 38.785999298 64.289001465 R100 100 HC H 0.060 +H19 18.395000458 37.756000519 62.890998840 R100 100 HC H 0.060 +C10 19.076999664 39.740001678 62.425998688 R100 100 CT C -0.180 +H20 19.496000290 39.459999084 61.481998444 R100 100 HC H 0.060 +H21 19.690999985 40.488998413 62.881000519 R100 100 HC H 0.060 +H22 18.090999603 40.127998352 62.277999878 R100 100 HC H 0.060 +end +end diff --git a/tools/msi2lmp/test/decane-oplsaa.mdf b/tools/msi2lmp/test/decane-oplsaa.mdf new file mode 100644 index 0000000000..25f65d91c9 --- /dev/null +++ b/tools/msi2lmp/test/decane-oplsaa.mdf @@ -0,0 +1,3223 @@ +!BIOSYM molecular_data 4 + +!Date: Mon Sep 14 13:11:17 2015 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule decane_box + +R1_1:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H1 H3 +R1_1:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R1_1:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R1_1:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R1_1:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R1_1:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R1_1:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R1_1:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R1_1:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R1_1:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R1_1:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R1_1:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R1_1:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R1_1:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R1_1:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R1_1:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R1_1:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R1_1:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R1_1:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R1_1:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R1_1:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R1_1:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R1_1:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R1_1:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R1_1:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R1_1:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R1_1:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R1_1:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R1_1:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R1_1:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R1_1:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R1_1:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R2_2:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H3 H2 +R2_2:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R2_2:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R2_2:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R2_2:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R2_2:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R2_2:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R2_2:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R2_2:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R2_2:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R2_2:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R2_2:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R2_2:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R2_2:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R2_2:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R2_2:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R2_2:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R2_2:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R2_2:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R2_2:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R2_2:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R2_2:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R2_2:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R2_2:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R2_2:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R2_2:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R2_2:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R2_2:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R2_2:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R2_2:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R2_2:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R2_2:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R3_3:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R3_3:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R3_3:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R3_3:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R3_3:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R3_3:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R3_3:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R3_3:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R3_3:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R3_3:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R3_3:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R3_3:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R3_3:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R3_3:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R3_3:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R3_3:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R3_3:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R3_3:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R3_3:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R3_3:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R3_3:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R3_3:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R3_3:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R3_3:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R3_3:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R3_3:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R3_3:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R3_3:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R3_3:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R3_3:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R3_3:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R3_3:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R4_4:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R4_4:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R4_4:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R4_4:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R4_4:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R4_4:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R4_4:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R4_4:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R4_4:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R4_4:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R4_4:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R4_4:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R4_4:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R4_4:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R4_4:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R4_4:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R4_4:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R4_4:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R4_4:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R4_4:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R4_4:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R4_4:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R4_4:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R4_4:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R4_4:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R4_4:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R4_4:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R4_4:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R4_4:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R4_4:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R4_4:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R4_4:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R5_5:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H1 H2 +R5_5:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R5_5:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R5_5:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R5_5:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R5_5:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R5_5:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R5_5:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R5_5:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R5_5:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R5_5:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R5_5:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R5_5:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R5_5:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R5_5:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R5_5:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R5_5:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R5_5:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R5_5:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R5_5:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R5_5:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R5_5:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R5_5:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R5_5:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R5_5:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R5_5:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R5_5:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R5_5:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R5_5:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R5_5:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R5_5:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R5_5:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R6_6:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 C2 H2 H1 +R6_6:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R6_6:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R6_6:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R6_6:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R6_6:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R6_6:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R6_6:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R6_6:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R6_6:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R6_6:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R6_6:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R6_6:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R6_6:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R6_6:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R6_6:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R6_6:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R6_6:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R6_6:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R6_6:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R6_6:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R6_6:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R6_6:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R6_6:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R6_6:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R6_6:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R6_6:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R6_6:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R6_6:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R6_6:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R6_6:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R6_6:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R7_7:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 H3 C2 +R7_7:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R7_7:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R7_7:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R7_7:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R7_7:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R7_7:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R7_7:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R7_7:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R7_7:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R7_7:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R7_7:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R7_7:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R7_7:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R7_7:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R7_7:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R7_7:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R7_7:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R7_7:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R7_7:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R7_7:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R7_7:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R7_7:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R7_7:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R7_7:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R7_7:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R7_7:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R7_7:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R7_7:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R7_7:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R7_7:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R7_7:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R8_8:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 H2 C2 +R8_8:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R8_8:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R8_8:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R8_8:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R8_8:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R8_8:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R8_8:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R8_8:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R8_8:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R8_8:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R8_8:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R8_8:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R8_8:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R8_8:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R8_8:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R8_8:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R8_8:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R8_8:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R8_8:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R8_8:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R8_8:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R8_8:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R8_8:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R8_8:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R8_8:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R8_8:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R8_8:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R8_8:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R8_8:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R8_8:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R8_8:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R9_9:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 C2 H1 H2 +R9_9:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R9_9:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R9_9:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R9_9:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R9_9:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R9_9:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R9_9:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R9_9:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R9_9:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R9_9:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R9_9:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R9_9:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R9_9:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R9_9:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R9_9:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R9_9:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R9_9:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R9_9:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R9_9:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R9_9:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R9_9:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R9_9:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R9_9:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R9_9:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R9_9:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R9_9:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R9_9:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R9_9:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R9_9:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R9_9:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R9_9:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R10_10:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R10_10:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R10_10:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R10_10:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R10_10:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R10_10:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R10_10:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R10_10:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R10_10:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R10_10:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R10_10:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R10_10:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R10_10:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R10_10:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R10_10:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R10_10:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R10_10:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R10_10:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R10_10:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R10_10:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R10_10:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R10_10:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R10_10:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R10_10:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R10_10:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R10_10:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R10_10:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R10_10:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R10_10:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R10_10:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R10_10:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R10_10:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R11_11:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R11_11:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R11_11:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R11_11:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R11_11:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R11_11:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R11_11:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R11_11:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R11_11:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R11_11:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R11_11:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R11_11:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R11_11:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R11_11:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R11_11:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R11_11:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R11_11:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R11_11:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R11_11:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R11_11:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R11_11:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R11_11:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R11_11:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R11_11:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R11_11:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R11_11:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R11_11:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R11_11:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R11_11:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R11_11:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R11_11:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R11_11:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R12_12:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R12_12:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R12_12:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R12_12:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R12_12:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R12_12:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R12_12:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R12_12:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R12_12:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R12_12:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R12_12:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R12_12:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R12_12:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R12_12:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R12_12:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R12_12:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R12_12:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R12_12:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R12_12:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R12_12:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R12_12:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R12_12:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R12_12:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R12_12:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R12_12:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R12_12:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R12_12:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R12_12:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R12_12:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R12_12:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R12_12:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R12_12:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R13_13:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H3 H1 +R13_13:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R13_13:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R13_13:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R13_13:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R13_13:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R13_13:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R13_13:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R13_13:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R13_13:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R13_13:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R13_13:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R13_13:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R13_13:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R13_13:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R13_13:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R13_13:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R13_13:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R13_13:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R13_13:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R13_13:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R13_13:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R13_13:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R13_13:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R13_13:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R13_13:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R13_13:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R13_13:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R13_13:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R13_13:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R13_13:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R13_13:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R14_14:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R14_14:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R14_14:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R14_14:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R14_14:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R14_14:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R14_14:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R14_14:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R14_14:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R14_14:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R14_14:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R14_14:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R14_14:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R14_14:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R14_14:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R14_14:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R14_14:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R14_14:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R14_14:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R14_14:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R14_14:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R14_14:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R14_14:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R14_14:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R14_14:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R14_14:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R14_14:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R14_14:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R14_14:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R14_14:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R14_14:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R14_14:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R15_15:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 H1 C2 +R15_15:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R15_15:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R15_15:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R15_15:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R15_15:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R15_15:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R15_15:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R15_15:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R15_15:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R15_15:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R15_15:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R15_15:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R15_15:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R15_15:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R15_15:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R15_15:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R15_15:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R15_15:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R15_15:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R15_15:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R15_15:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R15_15:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R15_15:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R15_15:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R15_15:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R15_15:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R15_15:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R15_15:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R15_15:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R15_15:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R15_15:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R16_16:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 C2 H2 +R16_16:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R16_16:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R16_16:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R16_16:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R16_16:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R16_16:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R16_16:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R16_16:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R16_16:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R16_16:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R16_16:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R16_16:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R16_16:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R16_16:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R16_16:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R16_16:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R16_16:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R16_16:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R16_16:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R16_16:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R16_16:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R16_16:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R16_16:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R16_16:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R16_16:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R16_16:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R16_16:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R16_16:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R16_16:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R16_16:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R16_16:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R17_17:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R17_17:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R17_17:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R17_17:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R17_17:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R17_17:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R17_17:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R17_17:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R17_17:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R17_17:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R17_17:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R17_17:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R17_17:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R17_17:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R17_17:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R17_17:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R17_17:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R17_17:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R17_17:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R17_17:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R17_17:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R17_17:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R17_17:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R17_17:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R17_17:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R17_17:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R17_17:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R17_17:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R17_17:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R17_17:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R17_17:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R17_17:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R18_18:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R18_18:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R18_18:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R18_18:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R18_18:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R18_18:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R18_18:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R18_18:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R18_18:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R18_18:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R18_18:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R18_18:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R18_18:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R18_18:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R18_18:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R18_18:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R18_18:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R18_18:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R18_18:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R18_18:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R18_18:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R18_18:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R18_18:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R18_18:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R18_18:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R18_18:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R18_18:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R18_18:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R18_18:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R18_18:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R18_18:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R18_18:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R19_19:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R19_19:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R19_19:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R19_19:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R19_19:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R19_19:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R19_19:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R19_19:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R19_19:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R19_19:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R19_19:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R19_19:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R19_19:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R19_19:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R19_19:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R19_19:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R19_19:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R19_19:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R19_19:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R19_19:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R19_19:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R19_19:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R19_19:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R19_19:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R19_19:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R19_19:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R19_19:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R19_19:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R19_19:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R19_19:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R19_19:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R19_19:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R20_20:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R20_20:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R20_20:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R20_20:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R20_20:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R20_20:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R20_20:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R20_20:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R20_20:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R20_20:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R20_20:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R20_20:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R20_20:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R20_20:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R20_20:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R20_20:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R20_20:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R20_20:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R20_20:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R20_20:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R20_20:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R20_20:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R20_20:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R20_20:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R20_20:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R20_20:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R20_20:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R20_20:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R20_20:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R20_20:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R20_20:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R20_20:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R21_21:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R21_21:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R21_21:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R21_21:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R21_21:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R21_21:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R21_21:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R21_21:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R21_21:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R21_21:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R21_21:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R21_21:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R21_21:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R21_21:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R21_21:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R21_21:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R21_21:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R21_21:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R21_21:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R21_21:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R21_21:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R21_21:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R21_21:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R21_21:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R21_21:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R21_21:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R21_21:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R21_21:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R21_21:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R21_21:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R21_21:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R21_21:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R22_22:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H1 C2 H3 +R22_22:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R22_22:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R22_22:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R22_22:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R22_22:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R22_22:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R22_22:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R22_22:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R22_22:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R22_22:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R22_22:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R22_22:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R22_22:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R22_22:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R22_22:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R22_22:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R22_22:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R22_22:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R22_22:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R22_22:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R22_22:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R22_22:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R22_22:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R22_22:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R22_22:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R22_22:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R22_22:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R22_22:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R22_22:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R22_22:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R22_22:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R23_23:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H1 H2 +R23_23:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R23_23:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R23_23:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R23_23:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R23_23:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R23_23:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R23_23:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R23_23:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R23_23:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R23_23:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R23_23:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R23_23:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R23_23:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R23_23:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R23_23:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R23_23:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R23_23:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R23_23:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R23_23:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R23_23:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R23_23:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R23_23:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R23_23:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R23_23:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R23_23:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R23_23:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R23_23:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R23_23:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R23_23:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R23_23:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R23_23:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R24_24:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R24_24:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R24_24:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R24_24:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R24_24:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R24_24:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R24_24:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R24_24:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R24_24:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R24_24:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R24_24:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R24_24:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R24_24:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R24_24:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R24_24:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R24_24:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R24_24:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R24_24:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R24_24:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R24_24:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R24_24:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R24_24:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R24_24:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R24_24:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R24_24:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R24_24:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R24_24:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R24_24:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R24_24:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R24_24:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R24_24:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R24_24:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R25_25:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R25_25:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R25_25:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R25_25:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R25_25:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R25_25:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R25_25:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R25_25:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R25_25:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R25_25:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R25_25:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R25_25:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R25_25:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R25_25:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R25_25:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R25_25:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R25_25:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R25_25:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R25_25:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R25_25:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R25_25:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R25_25:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R25_25:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R25_25:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R25_25:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R25_25:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R25_25:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R25_25:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R25_25:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R25_25:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R25_25:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R25_25:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R26_26:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H1 C2 H3 +R26_26:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R26_26:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R26_26:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R26_26:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R26_26:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R26_26:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R26_26:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R26_26:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R26_26:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R26_26:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R26_26:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R26_26:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R26_26:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R26_26:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R26_26:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R26_26:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R26_26:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R26_26:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R26_26:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R26_26:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R26_26:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R26_26:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R26_26:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R26_26:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R26_26:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R26_26:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R26_26:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R26_26:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R26_26:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R26_26:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R26_26:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R27_27:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R27_27:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R27_27:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R27_27:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R27_27:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R27_27:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R27_27:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R27_27:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H7 H6 +R27_27:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R27_27:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R27_27:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R27_27:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R27_27:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R27_27:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R27_27:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R27_27:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R27_27:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R27_27:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R27_27:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R27_27:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R27_27:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R27_27:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R27_27:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R27_27:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R27_27:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R27_27:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R27_27:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R27_27:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R27_27:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R27_27:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R27_27:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R27_27:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R28_28:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R28_28:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R28_28:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R28_28:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R28_28:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R28_28:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R28_28:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R28_28:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R28_28:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R28_28:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R28_28:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R28_28:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R28_28:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R28_28:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R28_28:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R28_28:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R28_28:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R28_28:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R28_28:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R28_28:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R28_28:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R28_28:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R28_28:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R28_28:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R28_28:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R28_28:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R28_28:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R28_28:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R28_28:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R28_28:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R28_28:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R28_28:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R29_29:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H1 H3 C2 +R29_29:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R29_29:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R29_29:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R29_29:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R29_29:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R29_29:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R29_29:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R29_29:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R29_29:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R29_29:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R29_29:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R29_29:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R29_29:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R29_29:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R29_29:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R29_29:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R29_29:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R29_29:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R29_29:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R29_29:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R29_29:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R29_29:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R29_29:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R29_29:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R29_29:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R29_29:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R29_29:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R29_29:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R29_29:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R29_29:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R29_29:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R30_30:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H3 H2 +R30_30:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R30_30:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R30_30:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R30_30:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R30_30:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R30_30:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R30_30:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R30_30:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R30_30:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R30_30:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R30_30:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R30_30:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R30_30:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R30_30:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R30_30:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R30_30:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R30_30:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R30_30:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R30_30:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R30_30:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R30_30:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R30_30:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R30_30:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R30_30:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R30_30:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R30_30:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R30_30:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R30_30:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R30_30:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R30_30:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R30_30:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R31_31:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 C2 H2 +R31_31:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R31_31:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R31_31:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R31_31:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R31_31:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R31_31:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R31_31:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R31_31:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R31_31:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R31_31:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R31_31:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R31_31:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R31_31:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R31_31:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R31_31:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R31_31:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R31_31:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R31_31:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R31_31:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R31_31:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R31_31:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R31_31:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R31_31:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R31_31:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R31_31:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H19 H18 +R31_31:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R31_31:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R31_31:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R31_31:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R31_31:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R31_31:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R32_32:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H2 H3 +R32_32:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R32_32:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R32_32:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R32_32:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R32_32:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R32_32:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R32_32:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R32_32:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R32_32:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R32_32:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R32_32:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R32_32:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R32_32:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R32_32:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R32_32:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R32_32:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R32_32:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R32_32:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R32_32:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R32_32:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R32_32:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R32_32:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R32_32:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R32_32:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R32_32:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R32_32:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R32_32:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R32_32:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R32_32:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R32_32:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R32_32:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R33_33:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 H2 C2 +R33_33:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R33_33:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R33_33:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R33_33:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R33_33:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R33_33:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R33_33:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R33_33:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R33_33:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R33_33:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R33_33:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R33_33:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R33_33:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R33_33:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R33_33:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R33_33:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R33_33:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R33_33:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R33_33:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R33_33:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R33_33:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R33_33:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R33_33:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R33_33:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R33_33:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R33_33:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R33_33:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R33_33:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R33_33:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R33_33:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R33_33:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R34_34:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H3 H1 +R34_34:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R34_34:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R34_34:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R34_34:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R34_34:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R34_34:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R34_34:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R34_34:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R34_34:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R34_34:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R34_34:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R34_34:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R34_34:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R34_34:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R34_34:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R34_34:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R34_34:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R34_34:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R34_34:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R34_34:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R34_34:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R34_34:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R34_34:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R34_34:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R34_34:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R34_34:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R34_34:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R34_34:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R34_34:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R34_34:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R34_34:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R35_35:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R35_35:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R35_35:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R35_35:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R35_35:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R35_35:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R35_35:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R35_35:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R35_35:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R35_35:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R35_35:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R35_35:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R35_35:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R35_35:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R35_35:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R35_35:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R35_35:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R35_35:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R35_35:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R35_35:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R35_35:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R35_35:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R35_35:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R35_35:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R35_35:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R35_35:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R35_35:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R35_35:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R35_35:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R35_35:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R35_35:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R35_35:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R36_36:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 H3 C2 +R36_36:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R36_36:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R36_36:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R36_36:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R36_36:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R36_36:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R36_36:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R36_36:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R36_36:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R36_36:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R36_36:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R36_36:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R36_36:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R36_36:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R36_36:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R36_36:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R36_36:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R36_36:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R36_36:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R36_36:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R36_36:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R36_36:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R36_36:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R36_36:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R36_36:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R36_36:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R36_36:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R36_36:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R36_36:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R36_36:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R36_36:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R37_37:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R37_37:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R37_37:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R37_37:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R37_37:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R37_37:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R37_37:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R37_37:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R37_37:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R37_37:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R37_37:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R37_37:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R37_37:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R37_37:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R37_37:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R37_37:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R37_37:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R37_37:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R37_37:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R37_37:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R37_37:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R37_37:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R37_37:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R37_37:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R37_37:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R37_37:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R37_37:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R37_37:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R37_37:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R37_37:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R37_37:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R37_37:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R38_38:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 C2 H2 +R38_38:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R38_38:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R38_38:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R38_38:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R38_38:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R38_38:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R38_38:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R38_38:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R38_38:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R38_38:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R38_38:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R38_38:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R38_38:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R38_38:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R38_38:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R38_38:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R38_38:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R38_38:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R38_38:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R38_38:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R38_38:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R38_38:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R38_38:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R38_38:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R38_38:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R38_38:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R38_38:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R38_38:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R38_38:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R38_38:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R38_38:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R39_39:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H3 H1 +R39_39:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R39_39:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R39_39:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R39_39:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R39_39:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R39_39:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R39_39:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R39_39:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R39_39:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R39_39:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R39_39:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R39_39:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R39_39:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R39_39:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R39_39:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R39_39:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R39_39:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R39_39:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R39_39:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R39_39:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R39_39:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R39_39:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R39_39:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R39_39:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R39_39:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R39_39:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R39_39:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R39_39:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R39_39:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R39_39:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R39_39:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R40_40:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 H2 C2 +R40_40:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R40_40:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R40_40:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R40_40:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R40_40:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R40_40:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R40_40:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R40_40:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R40_40:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R40_40:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R40_40:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R40_40:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R40_40:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R40_40:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R40_40:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R40_40:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R40_40:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R40_40:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R40_40:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R40_40:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R40_40:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R40_40:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R40_40:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R40_40:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R40_40:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R40_40:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R40_40:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R40_40:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R40_40:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R40_40:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R40_40:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R41_41:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H1 H2 +R41_41:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R41_41:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R41_41:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R41_41:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R41_41:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R41_41:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R41_41:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R41_41:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R41_41:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R41_41:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R41_41:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R41_41:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R41_41:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R41_41:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R41_41:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R41_41:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R41_41:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R41_41:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R41_41:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R41_41:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R41_41:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R41_41:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R41_41:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R41_41:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R41_41:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R41_41:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R41_41:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R41_41:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R41_41:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R41_41:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R41_41:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R42_42:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 H2 C2 +R42_42:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R42_42:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R42_42:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R42_42:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R42_42:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R42_42:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R42_42:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R42_42:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R42_42:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R42_42:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R42_42:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R42_42:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R42_42:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R42_42:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R42_42:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R42_42:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R42_42:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R42_42:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R42_42:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R42_42:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R42_42:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R42_42:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R42_42:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R42_42:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R42_42:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R42_42:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R42_42:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R42_42:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R42_42:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R42_42:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R42_42:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R43_43:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R43_43:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R43_43:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R43_43:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R43_43:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R43_43:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R43_43:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R43_43:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R43_43:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R43_43:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R43_43:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R43_43:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R43_43:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R43_43:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R43_43:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R43_43:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R43_43:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R43_43:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R43_43:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R43_43:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R43_43:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R43_43:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R43_43:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R43_43:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R43_43:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R43_43:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R43_43:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R43_43:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R43_43:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R43_43:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R43_43:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R43_43:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R44_44:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R44_44:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R44_44:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R44_44:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R44_44:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R44_44:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R44_44:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R44_44:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R44_44:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R44_44:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R44_44:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R44_44:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R44_44:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R44_44:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R44_44:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R44_44:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R44_44:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R44_44:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R44_44:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R44_44:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R44_44:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R44_44:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R44_44:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R44_44:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R44_44:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R44_44:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R44_44:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R44_44:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R44_44:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H20 H22 +R44_44:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R44_44:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R44_44:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R45_45:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H1 H3 +R45_45:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R45_45:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R45_45:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R45_45:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R45_45:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R45_45:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R45_45:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R45_45:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R45_45:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R45_45:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R45_45:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R45_45:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R45_45:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R45_45:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R45_45:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R45_45:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R45_45:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R45_45:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R45_45:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R45_45:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R45_45:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R45_45:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R45_45:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R45_45:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R45_45:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R45_45:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R45_45:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R45_45:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R45_45:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R45_45:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R45_45:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R46_46:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 H3 C2 +R46_46:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R46_46:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R46_46:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R46_46:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R46_46:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R46_46:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R46_46:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R46_46:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R46_46:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R46_46:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R46_46:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R46_46:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R46_46:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R46_46:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R46_46:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R46_46:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R46_46:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R46_46:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R46_46:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R46_46:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R46_46:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R46_46:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R46_46:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R46_46:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R46_46:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R46_46:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R46_46:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R46_46:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R46_46:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R46_46:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R46_46:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R47_47:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R47_47:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R47_47:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R47_47:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R47_47:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R47_47:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R47_47:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R47_47:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R47_47:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R47_47:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R47_47:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R47_47:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R47_47:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R47_47:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R47_47:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R47_47:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R47_47:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R47_47:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R47_47:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R47_47:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R47_47:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R47_47:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R47_47:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R47_47:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R47_47:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R47_47:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R47_47:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R47_47:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R47_47:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R47_47:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R47_47:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R47_47:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R48_48:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 H3 C2 +R48_48:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R48_48:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R48_48:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R48_48:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R48_48:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R48_48:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R48_48:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H7 H6 +R48_48:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R48_48:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R48_48:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R48_48:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R48_48:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R48_48:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R48_48:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R48_48:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R48_48:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R48_48:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R48_48:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R48_48:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R48_48:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R48_48:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R48_48:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R48_48:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R48_48:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R48_48:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H19 H18 +R48_48:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R48_48:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R48_48:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R48_48:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R48_48:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R48_48:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R49_49:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H1 H3 H2 +R49_49:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R49_49:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R49_49:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R49_49:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R49_49:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R49_49:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R49_49:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R49_49:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R49_49:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R49_49:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R49_49:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R49_49:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R49_49:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R49_49:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R49_49:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R49_49:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R49_49:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R49_49:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R49_49:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R49_49:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R49_49:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R49_49:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R49_49:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R49_49:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R49_49:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R49_49:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R49_49:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R49_49:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R49_49:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R49_49:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R49_49:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R50_50:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H2 H1 +R50_50:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R50_50:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R50_50:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R50_50:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R50_50:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R50_50:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R50_50:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R50_50:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R50_50:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R50_50:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R50_50:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R50_50:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R50_50:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R50_50:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R50_50:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R50_50:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R50_50:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R50_50:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R50_50:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R50_50:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R50_50:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R50_50:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R50_50:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R50_50:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R50_50:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H19 H18 +R50_50:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R50_50:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R50_50:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R50_50:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R50_50:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R50_50:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R51_51:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H3 H1 +R51_51:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R51_51:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R51_51:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R51_51:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R51_51:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R51_51:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R51_51:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R51_51:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R51_51:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R51_51:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R51_51:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R51_51:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R51_51:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R51_51:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R51_51:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R51_51:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R51_51:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R51_51:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R51_51:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R51_51:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R51_51:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R51_51:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R51_51:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R51_51:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R51_51:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R51_51:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R51_51:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R51_51:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R51_51:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R51_51:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R51_51:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R52_52:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 C2 H2 H1 +R52_52:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R52_52:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R52_52:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R52_52:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R52_52:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R52_52:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R52_52:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R52_52:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R52_52:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R52_52:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R52_52:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R52_52:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R52_52:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R52_52:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R52_52:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R52_52:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R52_52:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R52_52:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R52_52:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R52_52:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R52_52:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R52_52:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R52_52:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R52_52:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R52_52:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R52_52:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R52_52:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R52_52:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R52_52:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R52_52:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R52_52:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R53_53:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R53_53:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R53_53:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R53_53:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R53_53:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R53_53:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R53_53:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R53_53:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R53_53:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R53_53:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R53_53:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R53_53:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R53_53:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R53_53:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R53_53:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R53_53:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R53_53:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R53_53:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R53_53:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R53_53:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R53_53:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R53_53:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R53_53:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R53_53:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R53_53:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R53_53:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R53_53:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R53_53:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R53_53:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R53_53:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R53_53:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R53_53:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R54_54:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R54_54:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R54_54:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R54_54:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R54_54:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R54_54:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R54_54:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R54_54:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R54_54:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R54_54:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R54_54:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R54_54:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R54_54:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R54_54:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R54_54:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R54_54:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R54_54:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R54_54:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R54_54:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R54_54:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R54_54:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R54_54:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R54_54:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R54_54:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R54_54:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R54_54:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R54_54:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R54_54:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R54_54:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R54_54:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R54_54:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R54_54:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R55_55:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 H1 C2 +R55_55:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R55_55:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R55_55:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R55_55:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R55_55:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R55_55:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R55_55:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R55_55:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R55_55:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R55_55:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R55_55:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R55_55:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R55_55:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R55_55:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R55_55:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R55_55:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R55_55:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R55_55:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R55_55:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R55_55:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R55_55:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R55_55:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R55_55:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R55_55:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R55_55:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R55_55:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R55_55:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R55_55:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R55_55:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R55_55:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R55_55:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R56_56:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R56_56:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R56_56:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R56_56:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R56_56:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R56_56:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R56_56:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R56_56:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R56_56:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R56_56:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R56_56:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R56_56:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R56_56:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R56_56:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R56_56:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R56_56:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R56_56:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R56_56:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R56_56:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R56_56:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R56_56:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R56_56:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R56_56:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R56_56:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R56_56:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R56_56:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R56_56:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R56_56:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R56_56:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R56_56:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R56_56:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R56_56:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R57_57:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H1 H3 H2 +R57_57:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R57_57:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R57_57:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R57_57:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R57_57:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R57_57:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R57_57:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R57_57:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R57_57:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R57_57:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R57_57:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R57_57:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R57_57:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R57_57:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R57_57:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R57_57:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R57_57:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R57_57:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R57_57:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R57_57:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R57_57:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R57_57:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R57_57:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R57_57:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R57_57:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R57_57:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R57_57:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R57_57:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R57_57:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R57_57:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R57_57:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R58_58:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 H2 C2 +R58_58:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R58_58:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R58_58:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R58_58:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R58_58:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R58_58:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R58_58:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R58_58:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R58_58:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R58_58:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R58_58:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R58_58:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R58_58:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R58_58:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R58_58:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R58_58:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R58_58:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R58_58:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R58_58:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R58_58:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R58_58:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R58_58:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R58_58:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R58_58:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R58_58:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H19 H18 +R58_58:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R58_58:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R58_58:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R58_58:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R58_58:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R58_58:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R59_59:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 H3 C2 +R59_59:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R59_59:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R59_59:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R59_59:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R59_59:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R59_59:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R59_59:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R59_59:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R59_59:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R59_59:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R59_59:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R59_59:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R59_59:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R59_59:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R59_59:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R59_59:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R59_59:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R59_59:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R59_59:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R59_59:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R59_59:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R59_59:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R59_59:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R59_59:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R59_59:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R59_59:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R59_59:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R59_59:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H20 H22 +R59_59:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R59_59:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R59_59:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R60_60:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 C2 H3 +R60_60:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R60_60:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R60_60:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R60_60:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R60_60:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R60_60:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R60_60:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R60_60:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R60_60:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R60_60:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R60_60:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R60_60:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R60_60:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R60_60:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R60_60:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R60_60:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R60_60:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R60_60:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R60_60:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R60_60:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R60_60:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R60_60:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R60_60:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R60_60:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R60_60:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R60_60:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R60_60:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R60_60:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R60_60:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R60_60:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R60_60:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R61_61:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R61_61:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R61_61:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R61_61:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R61_61:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R61_61:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R61_61:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R61_61:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R61_61:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R61_61:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R61_61:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H8 H9 +R61_61:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R61_61:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R61_61:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R61_61:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R61_61:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R61_61:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R61_61:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R61_61:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R61_61:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R61_61:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R61_61:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R61_61:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R61_61:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R61_61:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R61_61:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R61_61:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R61_61:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R61_61:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R61_61:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R61_61:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R61_61:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R62_62:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H3 H1 +R62_62:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R62_62:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R62_62:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R62_62:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R62_62:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R62_62:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R62_62:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R62_62:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R62_62:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R62_62:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R62_62:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R62_62:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R62_62:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R62_62:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R62_62:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R62_62:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R62_62:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R62_62:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R62_62:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R62_62:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R62_62:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R62_62:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R62_62:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R62_62:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R62_62:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R62_62:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R62_62:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R62_62:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R62_62:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R62_62:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R62_62:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R63_63:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R63_63:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R63_63:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R63_63:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R63_63:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R63_63:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R63_63:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R63_63:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R63_63:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R63_63:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R63_63:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R63_63:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R63_63:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R63_63:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R63_63:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R63_63:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R63_63:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R63_63:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R63_63:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R63_63:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R63_63:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R63_63:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R63_63:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R63_63:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R63_63:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R63_63:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R63_63:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R63_63:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R63_63:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R63_63:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R63_63:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R63_63:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R64_64:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H2 H1 +R64_64:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R64_64:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R64_64:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R64_64:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R64_64:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R64_64:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R64_64:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H7 H6 +R64_64:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R64_64:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R64_64:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R64_64:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R64_64:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R64_64:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R64_64:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R64_64:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R64_64:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R64_64:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R64_64:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R64_64:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R64_64:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R64_64:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R64_64:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R64_64:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R64_64:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R64_64:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R64_64:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R64_64:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R64_64:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R64_64:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R64_64:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R64_64:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R65_65:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H1 C2 H2 +R65_65:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R65_65:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R65_65:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R65_65:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R65_65:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R65_65:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R65_65:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R65_65:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R65_65:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R65_65:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R65_65:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R65_65:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R65_65:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R65_65:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R65_65:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R65_65:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R65_65:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R65_65:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R65_65:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R65_65:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R65_65:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R65_65:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R65_65:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R65_65:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R65_65:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R65_65:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R65_65:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R65_65:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H20 H22 +R65_65:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R65_65:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R65_65:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R66_66:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H3 H2 +R66_66:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R66_66:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R66_66:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R66_66:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R66_66:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R66_66:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R66_66:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R66_66:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R66_66:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R66_66:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R66_66:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R66_66:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R66_66:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R66_66:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R66_66:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R66_66:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R66_66:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R66_66:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R66_66:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R66_66:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R66_66:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R66_66:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R66_66:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R66_66:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R66_66:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R66_66:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R66_66:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R66_66:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R66_66:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R66_66:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R66_66:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R67_67:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 C2 H1 H2 +R67_67:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R67_67:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R67_67:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R67_67:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R67_67:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R67_67:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R67_67:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R67_67:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R67_67:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R67_67:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R67_67:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R67_67:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R67_67:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R67_67:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R67_67:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R67_67:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R67_67:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R67_67:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R67_67:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R67_67:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R67_67:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R67_67:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R67_67:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R67_67:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R67_67:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R67_67:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R67_67:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R67_67:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R67_67:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R67_67:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R67_67:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R68_68:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H3 H2 +R68_68:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R68_68:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R68_68:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R68_68:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R68_68:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R68_68:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R68_68:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R68_68:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R68_68:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R68_68:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R68_68:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R68_68:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R68_68:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R68_68:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R68_68:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R68_68:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R68_68:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R68_68:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R68_68:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R68_68:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R68_68:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R68_68:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R68_68:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R68_68:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R68_68:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R68_68:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R68_68:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R68_68:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R68_68:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R68_68:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R68_68:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R69_69:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H1 H2 +R69_69:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R69_69:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R69_69:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R69_69:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R69_69:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R69_69:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R69_69:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R69_69:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R69_69:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R69_69:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R69_69:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R69_69:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R69_69:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R69_69:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R69_69:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R69_69:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R69_69:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R69_69:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R69_69:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R69_69:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R69_69:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R69_69:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R69_69:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R69_69:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R69_69:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H19 H18 +R69_69:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R69_69:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R69_69:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R69_69:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R69_69:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R69_69:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R70_70:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R70_70:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R70_70:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R70_70:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R70_70:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R70_70:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R70_70:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R70_70:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R70_70:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R70_70:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R70_70:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R70_70:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R70_70:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R70_70:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R70_70:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R70_70:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R70_70:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R70_70:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R70_70:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R70_70:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R70_70:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R70_70:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R70_70:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R70_70:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R70_70:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R70_70:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R70_70:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R70_70:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R70_70:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R70_70:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R70_70:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R70_70:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R71_71:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 H1 C2 +R71_71:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R71_71:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R71_71:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R71_71:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 H4 C3 +R71_71:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R71_71:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R71_71:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R71_71:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R71_71:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R71_71:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R71_71:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R71_71:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R71_71:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R71_71:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R71_71:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R71_71:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R71_71:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R71_71:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R71_71:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R71_71:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R71_71:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R71_71:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R71_71:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R71_71:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R71_71:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R71_71:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R71_71:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R71_71:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R71_71:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R71_71:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R71_71:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R72_72:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H3 H2 +R72_72:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R72_72:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R72_72:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R72_72:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R72_72:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R72_72:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R72_72:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R72_72:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R72_72:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R72_72:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R72_72:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R72_72:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R72_72:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R72_72:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R72_72:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R72_72:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R72_72:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R72_72:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R72_72:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R72_72:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R72_72:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R72_72:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R72_72:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R72_72:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R72_72:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R72_72:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R72_72:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R72_72:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R72_72:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R72_72:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R72_72:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R73_73:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R73_73:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R73_73:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R73_73:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R73_73:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R73_73:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R73_73:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R73_73:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R73_73:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R73_73:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R73_73:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R73_73:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R73_73:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R73_73:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R73_73:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R73_73:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R73_73:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R73_73:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R73_73:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R73_73:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R73_73:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R73_73:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R73_73:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R73_73:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R73_73:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R73_73:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R73_73:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R73_73:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R73_73:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R73_73:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R73_73:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R73_73:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R74_74:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R74_74:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R74_74:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R74_74:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R74_74:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R74_74:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R74_74:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R74_74:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R74_74:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R74_74:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R74_74:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R74_74:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R74_74:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R74_74:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R74_74:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R74_74:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R74_74:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R74_74:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R74_74:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R74_74:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R74_74:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R74_74:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R74_74:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R74_74:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R74_74:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R74_74:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R74_74:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R74_74:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R74_74:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R74_74:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R74_74:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R74_74:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R75_75:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H2 H3 +R75_75:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R75_75:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R75_75:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R75_75:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R75_75:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R75_75:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R75_75:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R75_75:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R75_75:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R75_75:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R75_75:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R75_75:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R75_75:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R75_75:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R75_75:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R75_75:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R75_75:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R75_75:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R75_75:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R75_75:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R75_75:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R75_75:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R75_75:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R75_75:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R75_75:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R75_75:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R75_75:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R75_75:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R75_75:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R75_75:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R75_75:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R76_76:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R76_76:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R76_76:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R76_76:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R76_76:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R76_76:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R76_76:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R76_76:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R76_76:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R76_76:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R76_76:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R76_76:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R76_76:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R76_76:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R76_76:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R76_76:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R76_76:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H13 H12 +R76_76:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R76_76:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R76_76:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R76_76:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R76_76:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R76_76:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R76_76:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R76_76:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R76_76:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R76_76:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R76_76:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R76_76:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R76_76:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R76_76:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R76_76:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R77_77:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H1 H3 H2 +R77_77:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R77_77:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R77_77:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R77_77:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R77_77:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R77_77:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R77_77:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R77_77:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R77_77:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R77_77:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R77_77:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R77_77:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R77_77:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R77_77:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R77_77:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R77_77:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R77_77:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R77_77:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R77_77:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R77_77:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R77_77:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R77_77:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R77_77:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R77_77:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R77_77:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R77_77:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R77_77:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R77_77:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R77_77:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R77_77:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R77_77:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R78_78:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H2 H3 H1 +R78_78:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R78_78:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R78_78:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R78_78:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R78_78:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R78_78:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R78_78:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R78_78:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R78_78:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R78_78:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R78_78:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R78_78:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R78_78:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R78_78:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R78_78:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R78_78:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R78_78:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R78_78:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R78_78:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R78_78:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R78_78:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R78_78:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R78_78:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R78_78:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R78_78:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R78_78:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R78_78:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R78_78:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R78_78:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R78_78:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R78_78:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R79_79:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 H2 C2 +R79_79:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R79_79:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R79_79:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R79_79:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R79_79:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R79_79:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R79_79:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R79_79:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R79_79:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R79_79:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R79_79:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R79_79:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R79_79:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R79_79:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R79_79:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R79_79:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R79_79:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R79_79:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R79_79:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R79_79:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R79_79:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R79_79:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R79_79:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R79_79:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R79_79:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R79_79:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R79_79:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R79_79:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R79_79:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R79_79:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R79_79:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R80_80:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R80_80:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R80_80:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R80_80:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R80_80:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R80_80:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R80_80:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R80_80:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R80_80:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R80_80:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R80_80:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R80_80:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R80_80:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R80_80:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R80_80:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R80_80:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R80_80:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R80_80:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R80_80:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R80_80:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R80_80:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R80_80:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R80_80:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R80_80:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R80_80:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R80_80:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R80_80:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R80_80:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R80_80:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R80_80:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R80_80:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R80_80:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R81_81:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R81_81:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R81_81:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R81_81:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R81_81:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R81_81:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R81_81:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R81_81:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H7 H6 +R81_81:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R81_81:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R81_81:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R81_81:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R81_81:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R81_81:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R81_81:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R81_81:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R81_81:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R81_81:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R81_81:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R81_81:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R81_81:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R81_81:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R81_81:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R81_81:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R81_81:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R81_81:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R81_81:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R81_81:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R81_81:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R81_81:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R81_81:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R81_81:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R82_82:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H2 H1 +R82_82:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R82_82:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R82_82:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R82_82:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R82_82:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R82_82:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R82_82:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R82_82:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R82_82:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R82_82:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 C5 H9 +R82_82:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R82_82:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R82_82:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R82_82:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R82_82:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R82_82:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R82_82:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R82_82:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R82_82:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R82_82:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R82_82:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R82_82:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R82_82:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R82_82:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R82_82:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R82_82:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R82_82:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R82_82:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R82_82:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R82_82:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R82_82:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R83_83:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H1 H3 C2 +R83_83:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R83_83:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R83_83:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R83_83:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R83_83:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R83_83:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R83_83:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R83_83:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R83_83:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R83_83:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R83_83:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R83_83:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R83_83:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R83_83:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R83_83:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R83_83:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R83_83:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R83_83:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R83_83:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R83_83:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R83_83:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R83_83:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R83_83:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R83_83:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R83_83:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R83_83:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R83_83:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R83_83:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R83_83:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R83_83:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R83_83:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R84_84:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 C2 H3 H1 +R84_84:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R84_84:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R84_84:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R84_84:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R84_84:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R84_84:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R84_84:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R84_84:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R84_84:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R84_84:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R84_84:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R84_84:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R84_84:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R84_84:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R84_84:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R84_84:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R84_84:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R84_84:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R84_84:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R84_84:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R84_84:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R84_84:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R84_84:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R84_84:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R84_84:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R84_84:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R84_84:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R84_84:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R84_84:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R84_84:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R84_84:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R85_85:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 C2 H1 H2 +R85_85:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R85_85:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R85_85:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R85_85:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R85_85:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R85_85:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R85_85:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R85_85:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R85_85:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R85_85:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R85_85:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R85_85:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R85_85:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R85_85:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R85_85:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R85_85:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R85_85:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R85_85:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R85_85:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R85_85:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R85_85:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R85_85:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R85_85:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R85_85:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R85_85:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R85_85:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R85_85:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R85_85:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R85_85:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R85_85:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R85_85:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R86_86:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H1 H3 C2 +R86_86:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R86_86:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R86_86:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R86_86:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R86_86:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R86_86:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R86_86:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R86_86:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R86_86:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R86_86:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R86_86:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R86_86:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R86_86:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R86_86:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R86_86:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R86_86:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R86_86:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R86_86:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R86_86:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R86_86:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R86_86:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R86_86:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R86_86:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R86_86:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R86_86:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R86_86:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R86_86:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R86_86:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R86_86:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R86_86:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R86_86:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R87_87:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R87_87:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R87_87:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R87_87:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R87_87:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R87_87:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R87_87:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R87_87:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R87_87:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R87_87:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R87_87:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R87_87:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R87_87:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R87_87:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R87_87:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R87_87:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R87_87:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R87_87:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R87_87:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R87_87:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R87_87:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R87_87:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R87_87:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R87_87:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R87_87:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R87_87:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R87_87:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R87_87:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R87_87:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R87_87:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R87_87:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R87_87:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R88_88:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 H2 C2 +R88_88:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R88_88:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R88_88:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R88_88:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R88_88:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R88_88:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R88_88:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R88_88:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R88_88:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R88_88:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R88_88:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R88_88:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R88_88:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R88_88:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R88_88:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R88_88:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R88_88:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R88_88:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R88_88:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R88_88:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R88_88:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R88_88:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R88_88:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R88_88:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R88_88:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R88_88:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R88_88:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R88_88:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R88_88:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R88_88:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R88_88:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R89_89:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 C2 H2 H1 +R89_89:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R89_89:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R89_89:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R89_89:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R89_89:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R89_89:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R89_89:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 H7 C4 +R89_89:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R89_89:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R89_89:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R89_89:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R89_89:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R89_89:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R89_89:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R89_89:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R89_89:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R89_89:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R89_89:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R89_89:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R89_89:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R89_89:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R89_89:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R89_89:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R89_89:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R89_89:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R89_89:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R89_89:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R89_89:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R89_89:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R89_89:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R89_89:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R90_90:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 C2 H1 +R90_90:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R90_90:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R90_90:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R90_90:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R90_90:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R90_90:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R90_90:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H7 H6 +R90_90:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R90_90:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R90_90:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R90_90:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R90_90:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R90_90:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R90_90:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R90_90:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R90_90:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R90_90:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R90_90:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R90_90:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R90_90:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R90_90:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R90_90:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 H16 C9 +R90_90:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R90_90:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R90_90:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R90_90:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R90_90:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R90_90:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H20 H22 +R90_90:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R90_90:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R90_90:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R91_91:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H3 H1 C2 +R91_91:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R91_91:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R91_91:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R91_91:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 C3 H5 +R91_91:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R91_91:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R91_91:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R91_91:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R91_91:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R91_91:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R91_91:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R91_91:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R91_91:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R91_91:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R91_91:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R91_91:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R91_91:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R91_91:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R91_91:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R91_91:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R91_91:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R91_91:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R91_91:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R91_91:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R91_91:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R91_91:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R91_91:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R91_91:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R91_91:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R91_91:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R91_91:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R92_92:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 C2 H2 H3 +R92_92:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R92_92:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R92_92:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R92_92:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R92_92:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R92_92:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R92_92:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R92_92:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R92_92:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R92_92:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 H8 C5 +R92_92:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R92_92:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R92_92:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R92_92:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R92_92:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R92_92:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 H13 C7 +R92_92:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R92_92:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R92_92:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 C8 H14 +R92_92:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R92_92:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R92_92:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R92_92:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R92_92:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R92_92:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R92_92:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R92_92:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R92_92:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R92_92:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R92_92:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R92_92:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R93_93:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H2 H1 H3 C2 +R93_93:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R93_93:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R93_93:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R93_93:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R93_93:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R93_93:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R93_93:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 H6 C4 +R93_93:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R93_93:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R93_93:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R93_93:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R93_93:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R93_93:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 H10 C6 +R93_93:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R93_93:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R93_93:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 H12 C7 +R93_93:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R93_93:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R93_93:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R93_93:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R93_93:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R93_93:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 H17 C9 +R93_93:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R93_93:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R93_93:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R93_93:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R93_93:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R93_93:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R93_93:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R93_93:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R93_93:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R94_94:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H2 H3 H1 +R94_94:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R94_94:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R94_94:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R94_94:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R94_94:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R94_94:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R94_94:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R94_94:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R94_94:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R94_94:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R94_94:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R94_94:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R94_94:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R94_94:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R94_94:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R94_94:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R94_94:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R94_94:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R94_94:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R94_94:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R94_94:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R94_94:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R94_94:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R94_94:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R94_94:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 C10 H18 H19 +R94_94:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R94_94:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R94_94:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H20 H22 +R94_94:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R94_94:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R94_94:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R95_95:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H1 H2 +R95_95:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R95_95:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R95_95:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R95_95:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R95_95:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R95_95:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R95_95:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H6 H7 +R95_95:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R95_95:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R95_95:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R95_95:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R95_95:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R95_95:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H11 C6 H10 +R95_95:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R95_95:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R95_95:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 C7 H12 H13 +R95_95:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R95_95:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R95_95:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H14 H15 +R95_95:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R95_95:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R95_95:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H16 H17 +R95_95:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R95_95:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R95_95:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 C10 H19 +R95_95:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R95_95:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R95_95:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H22 H20 +R95_95:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R95_95:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R95_95:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R96_96:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 C2 H2 +R96_96:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R96_96:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R96_96:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R96_96:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H4 H5 +R96_96:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R96_96:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R96_96:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H6 C4 H7 +R96_96:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R96_96:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R96_96:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R96_96:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R96_96:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R96_96:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H10 H11 +R96_96:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R96_96:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R96_96:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R96_96:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R96_96:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R96_96:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R96_96:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R96_96:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R96_96:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R96_96:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R96_96:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R96_96:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R96_96:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R96_96:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R96_96:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H22 H21 +R96_96:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R96_96:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R96_96:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R97_97:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 C2 H1 +R97_97:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R97_97:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R97_97:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R97_97:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R97_97:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R97_97:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R97_97:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R97_97:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R97_97:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R97_97:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R97_97:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R97_97:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R97_97:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 H11 C6 +R97_97:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R97_97:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R97_97:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R97_97:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R97_97:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R97_97:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 C8 H15 +R97_97:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R97_97:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R97_97:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R97_97:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R97_97:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R97_97:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R97_97:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R97_97:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R97_97:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H20 H21 H22 +R97_97:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R97_97:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R97_97:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R98_98:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H3 H2 C2 +R98_98:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R98_98:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R98_98:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R98_98:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H5 C3 H4 +R98_98:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R98_98:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R98_98:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R98_98:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R98_98:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R98_98:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 C5 H9 H8 +R98_98:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R98_98:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R98_98:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 C6 H11 H10 +R98_98:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R98_98:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R98_98:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R98_98:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R98_98:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R98_98:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 C8 H15 H14 +R98_98:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R98_98:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R98_98:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H17 C9 H16 +R98_98:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R98_98:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R98_98:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H18 H19 C10 +R98_98:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R98_98:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R98_98:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H20 H21 +R98_98:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R98_98:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R98_98:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R99_99:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H3 H2 H1 C2 +R99_99:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R99_99:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R99_99:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R99_99:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 H4 H5 C3 +R99_99:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R99_99:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R99_99:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 C4 H7 H6 +R99_99:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R99_99:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R99_99:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H8 H9 C5 +R99_99:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R99_99:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R99_99:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R99_99:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R99_99:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R99_99:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H12 C7 H13 +R99_99:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R99_99:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R99_99:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H15 H14 C8 +R99_99:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R99_99:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R99_99:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 C9 H17 H16 +R99_99:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R99_99:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R99_99:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 H18 C10 +R99_99:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R99_99:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R99_99:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H21 H20 H22 +R99_99:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R99_99:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R99_99:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R100_100:C1 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 H1 H2 H3 C2 +R100_100:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R100_100:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R100_100:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +R100_100:C2 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C1 C3 H5 H4 +R100_100:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R100_100:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +R100_100:C3 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C2 H7 C4 H6 +R100_100:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R100_100:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 +R100_100:C4 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C3 H9 C5 H8 +R100_100:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R100_100:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 +R100_100:C5 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C4 H10 C6 H11 +R100_100:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R100_100:H11 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 +R100_100:C6 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C5 H13 C7 H12 +R100_100:H12 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R100_100:H13 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C6 +R100_100:C7 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C6 H14 H15 C8 +R100_100:H14 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R100_100:H15 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C7 +R100_100:C8 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C7 H16 C9 H17 +R100_100:H16 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R100_100:H17 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C8 +R100_100:C9 C CT ? 0 0 -0.1200 0 0 8 1.0000 0.0000 C8 H19 C10 H18 +R100_100:H18 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R100_100:H19 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C9 +R100_100:C10 C CT ? 0 0 -0.1800 0 0 8 1.0000 0.0000 C9 H22 H21 H20 +R100_100:H20 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R100_100:H21 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 +R100_100:H22 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C10 + +#end diff --git a/tools/msi2lmp/test/ethane-class1.car b/tools/msi2lmp/test/ethane-class1.car new file mode 100644 index 0000000000..6cb33963b5 --- /dev/null +++ b/tools/msi2lmp/test/ethane-class1.car @@ -0,0 +1,15 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c C -0.080 +C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c C -0.080 +H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h H 0.027 +H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h H 0.027 +H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h H 0.027 +H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h H 0.027 +H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h H 0.027 +H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h H 0.027 +end +end diff --git a/tools/msi2lmp/test/ethane-class1.mdf b/tools/msi2lmp/test/ethane-class1.mdf new file mode 100644 index 0000000000..8bfdf57ca1 --- /dev/null +++ b/tools/msi2lmp/test/ethane-class1.mdf @@ -0,0 +1,36 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule ethane + +XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5 +XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8 +XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 +XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 +XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/ethane-class2a.car b/tools/msi2lmp/test/ethane-class2a.car new file mode 100644 index 0000000000..8bad971c3b --- /dev/null +++ b/tools/msi2lmp/test/ethane-class2a.car @@ -0,0 +1,15 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c4 C -0.080 +C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c4 C -0.080 +H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h1 H 0.027 +H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h1 H 0.027 +H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h1 H 0.027 +H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h1 H 0.027 +H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h1 H 0.027 +H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h1 H 0.027 +end +end diff --git a/tools/msi2lmp/test/ethane-class2a.mdf b/tools/msi2lmp/test/ethane-class2a.mdf new file mode 100644 index 0000000000..0351b60c37 --- /dev/null +++ b/tools/msi2lmp/test/ethane-class2a.mdf @@ -0,0 +1,36 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule ethane + +XXXX_1:C1 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5 +XXXX_1:C2 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8 +XXXX_1:H3 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H4 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H5 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H6 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 +XXXX_1:H7 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 +XXXX_1:H8 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/ethane-class2b.car b/tools/msi2lmp/test/ethane-class2b.car new file mode 100644 index 0000000000..6cb33963b5 --- /dev/null +++ b/tools/msi2lmp/test/ethane-class2b.car @@ -0,0 +1,15 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c C -0.080 +C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c C -0.080 +H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h H 0.027 +H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h H 0.027 +H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h H 0.027 +H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h H 0.027 +H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h H 0.027 +H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h H 0.027 +end +end diff --git a/tools/msi2lmp/test/ethane-class2b.mdf b/tools/msi2lmp/test/ethane-class2b.mdf new file mode 100644 index 0000000000..8bfdf57ca1 --- /dev/null +++ b/tools/msi2lmp/test/ethane-class2b.mdf @@ -0,0 +1,36 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule ethane + +XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5 +XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8 +XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1 +XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 +XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 +XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/ethane-oplsaa.car b/tools/msi2lmp/test/ethane-oplsaa.car new file mode 100644 index 0000000000..dac6475948 --- /dev/null +++ b/tools/msi2lmp/test/ethane-oplsaa.car @@ -0,0 +1,15 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +C1 4.462910000 5.148330000 -5.000410000 XXXX 1 CT C -0.180 +C2 5.965490000 5.079930000 -4.999750000 XXXX 1 CT C -0.180 +H3 4.099550000 6.054480000 -5.502500000 XXXX 1 HC H 0.060 +H4 4.020330000 4.288350000 -5.519840000 XXXX 1 HC H 0.060 +H5 4.057610000 5.156680000 -3.980190000 XXXX 1 HC H 0.060 +H6 6.409980000 5.944880000 -4.490510000 XXXX 1 HC H 0.060 +H7 6.329880000 4.179410000 -4.488110000 XXXX 1 HC H 0.060 +H8 6.370610000 5.061380000 -6.019850000 XXXX 1 HC H 0.060 +end +end diff --git a/tools/msi2lmp/test/ethane-oplsaa.mdf b/tools/msi2lmp/test/ethane-oplsaa.mdf new file mode 100644 index 0000000000..3d83475a78 --- /dev/null +++ b/tools/msi2lmp/test/ethane-oplsaa.mdf @@ -0,0 +1,36 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule ethane + +XXXX_1:C1 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H4 H5 +XXXX_1:C2 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C1 H6 H7 H8 +XXXX_1:H3 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +XXXX_1:H4 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +XXXX_1:H5 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1 +XXXX_1:H6 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +XXXX_1:H7 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2 +XXXX_1:H8 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/h2-h2o-class1.car b/tools/msi2lmp/test/h2-h2o-class1.car new file mode 100644 index 0000000000..eb663fd9a5 --- /dev/null +++ b/tools/msi2lmp/test/h2-h2o-class1.car @@ -0,0 +1,13 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +H1 4.600000000 5.000000000 2.500000000 HYDR 1 h H 0.000 +H2 5.400000000 5.000000000 2.500000000 HYDR 1 h H 0.000 +end +O1 5.000000000 5.000000000 7.500000000 TIP3 2 otip O -0.834 +H2 4.000000000 5.000000000 7.500000000 TIP3 2 htip H 0.417 +H3 5.000000000 4.000000000 7.500000000 TIP3 2 htip H 0.417 +end +end diff --git a/tools/msi2lmp/test/h2-h2o-class1.mdf b/tools/msi2lmp/test/h2-h2o-class1.mdf new file mode 100644 index 0000000000..3f74d0c40b --- /dev/null +++ b/tools/msi2lmp/test/h2-h2o-class1.mdf @@ -0,0 +1,33 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule hydrogen + +HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2 +HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1 +TIP3_1:O1 O otip 2 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3 +TIP3_1:H2 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1 +TIP3_1:H3 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/h2-h2o-class2b.car b/tools/msi2lmp/test/h2-h2o-class2b.car new file mode 100644 index 0000000000..8a95d18cf2 --- /dev/null +++ b/tools/msi2lmp/test/h2-h2o-class2b.car @@ -0,0 +1,13 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +O1 5.000000000 5.000000000 2.500000000 TIP3 2 o* O -0.834 +H2 4.000000000 5.000000000 2.500000000 TIP3 2 h* H 0.417 +H3 5.000000000 4.000000000 2.500000000 TIP3 2 h* H 0.417 +end +H1 4.600000000 5.000000000 7.500000000 HYDR 1 h H 0.000 +H2 5.400000000 5.000000000 7.500000000 HYDR 1 h H 0.000 +end +end diff --git a/tools/msi2lmp/test/h2-h2o-class2b.mdf b/tools/msi2lmp/test/h2-h2o-class2b.mdf new file mode 100644 index 0000000000..376010aaac --- /dev/null +++ b/tools/msi2lmp/test/h2-h2o-class2b.mdf @@ -0,0 +1,33 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule hydrogen + +TIP3_1:O1 O o* 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3 +TIP3_1:H2 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1 +TIP3_1:H3 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1 +HYDR_1:H1 H h 2 0 0 0.0000 0 0 8 1.0000 0.0000 H2 +HYDR_1:H2 H h 2 0 0 0.0000 0 0 8 1.0000 0.0000 H1 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/hap_crystal-class1.car b/tools/msi2lmp/test/hap_crystal-class1.car new file mode 100644 index 0000000000..05f7fa28fa --- /dev/null +++ b/tools/msi2lmp/test/hap_crystal-class1.car @@ -0,0 +1,95 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Sat Sep 28 14:53:25 2013 +PBC 9.4214 18.8428 6.8814 90.0000 90.0000 90.0000 (P1) +O1 -1.624219154 8.097696078 1.776747746 XXXX 1 o O -0.587 +O2 1.502039588 5.454548283 5.208548215 XXXX 1 o O -0.588 +O3 5.473135150 9.582203385 1.698707871 XXXX 1 o O -0.588 +O4 1.017177018 7.836457987 1.655336849 XXXX 1 o O -0.569 +O5 2.128465751 5.133975314 1.682995589 XXXX 1 o O -0.568 +O6 -3.906651937 8.881489521 5.078345256 XXXX 1 o O -0.569 +O7 -0.505405628 6.104981557 0.520103175 XXXX 1 o O -0.593 +O8 4.368060853 4.686240017 0.509230529 XXXX 1 o O -0.598 +O9 -3.159612633 6.680696169 3.970761259 XXXX 1 o O -0.593 +O10 -0.340215093 6.181566449 3.029805285 XXXX 1 o O -0.585 +O11 4.259096511 4.745758541 3.021092421 XXXX 1 o O -0.576 +O12 -3.202135223 6.888148742 6.479770697 XXXX 1 o O -0.586 +Ca1 -2.382573017 9.453046931 0.006968682 XXXX 1 ca+ Ca 1.255 +Ca2 -2.325796023 9.576218139 3.428878127 XXXX 1 ca+ Ca 1.254 +Ca3 -0.076380180 4.079881499 1.745044087 XXXX 1 ca+ Ca 1.217 +Ca4 -5.921566269 10.257604097 5.121788234 XXXX 1 ca+ Ca 1.216 +Ca5 -1.211278300 6.053987274 5.191326594 XXXX 1 ca+ Ca 1.216 +P1 -0.385120417 7.101979887 1.743525377 XXXX 1 p P 0.480 +P2 3.460425980 4.274945926 1.740130960 XXXX 1 p P 0.481 +P3 -3.986908229 7.300465906 5.169344339 XXXX 1 p P 0.479 +O13 7.064357124 4.080776384 2.022615052 XXXX 1 o O -0.865 +H1 7.062035079 4.085255630 2.987706372 XXXX 1 ho H 0.266 +O14 6.334919154 0.061475662 5.217447746 XXXX 1 o O -0.587 +O15 3.208660412 2.704623456 1.767848215 XXXX 1 o O -0.588 +O16 -10.183835150 14.895311833 5.139407871 XXXX 1 o O -0.588 +O17 3.693522982 0.322713752 5.096036849 XXXX 1 o O -0.569 +O18 2.582234249 3.025196425 5.123695589 XXXX 1 o O -0.568 +O19 8.617351937 -0.722317782 1.637645256 XXXX 1 o O -0.569 +O20 5.216105628 2.054190182 3.960803175 XXXX 1 o O -0.593 +O21 0.342639147 3.472931722 3.949930529 XXXX 1 o O -0.598 +O22 7.870312633 1.478475570 0.530061259 XXXX 1 o O -0.593 +O23 5.050915093 1.977605290 6.470505285 XXXX 1 o O -0.585 +O24 0.451603489 3.413413198 6.461792421 XXXX 1 o O -0.576 +O25 7.912835223 1.271022997 3.039070697 XXXX 1 o O -0.586 +Ca6 -2.328126983 15.024468286 3.447668682 XXXX 1 ca+ Ca 1.255 +Ca7 -2.384903977 14.901297078 6.869578127 XXXX 1 ca+ Ca 1.254 +Ca8 4.787080180 4.079290240 5.185744087 XXXX 1 ca+ Ca 1.217 +Ca9 1.210866269 14.219911120 1.681088234 XXXX 1 ca+ Ca 1.216 +Ca10 5.921978300 2.105184465 1.750626594 XXXX 1 ca+ Ca 1.216 +P4 5.095820417 1.057191852 5.184225377 XXXX 1 p P 0.480 +P5 1.250274020 3.884225813 5.180830960 XXXX 1 p P 0.481 +P6 8.697608229 0.858705833 1.728644339 XXXX 1 p P 0.479 +O26 -2.353657124 4.078395355 5.463315052 XXXX 1 o O -0.865 +H2 -2.351335079 4.073916109 6.428406372 XXXX 1 ho H 0.266 +O27 1.624219154 8.220647401 5.104652254 XXXX 1 o O -0.587 +O28 -1.502039588 10.863795195 1.672851785 XXXX 1 o O -0.588 +O29 -5.473135150 6.736140093 5.182692129 XXXX 1 o O -0.588 +O30 -1.017177018 8.481885491 5.226063151 XXXX 1 o O -0.569 +O31 -2.128465751 11.184368164 5.198404411 XXXX 1 o O -0.568 +O32 3.906651937 7.436853957 1.803054744 XXXX 1 o O -0.569 +O33 0.505405628 10.213361921 6.361296825 XXXX 1 o O -0.593 +O34 -4.368060853 11.632103462 6.372169471 XXXX 1 o O -0.598 +O35 3.159612633 9.637647309 2.910638741 XXXX 1 o O -0.593 +O36 0.340215093 10.136777029 3.851594715 XXXX 1 o O -0.585 +O37 -4.259096511 11.572584937 3.860307579 XXXX 1 o O -0.576 +O38 3.202135223 9.430194736 0.401629303 XXXX 1 o O -0.586 +Ca11 2.382573017 6.865296547 6.874431318 XXXX 1 ca+ Ca 1.255 +Ca12 2.325796023 6.742125339 3.452521873 XXXX 1 ca+ Ca 1.254 +Ca13 0.076380180 12.238461979 5.136355913 XXXX 1 ca+ Ca 1.217 +Ca14 5.921566269 6.060739381 1.759611766 XXXX 1 ca+ Ca 1.216 +Ca15 1.211278300 10.264356204 1.690073406 XXXX 1 ca+ Ca 1.216 +P7 0.385120417 9.216363591 5.137874623 XXXX 1 p P 0.480 +P8 -3.460425980 12.043397553 5.141269040 XXXX 1 p P 0.481 +P9 3.986908229 9.017877573 1.712055661 XXXX 1 p P 0.479 +O39 -7.064357124 12.237567095 4.858784948 XXXX 1 o O -0.865 +H3 -7.062035079 12.233087848 3.893693628 XXXX 1 ho H 0.266 +O40 -6.334919154 16.256867817 1.663952254 XXXX 1 o O -0.587 +O41 -3.208660412 13.613720023 5.113551785 XXXX 1 o O -0.588 +O42 10.183835150 1.423031646 1.741992129 XXXX 1 o O -0.588 +O43 -3.693522982 15.995629726 1.785363151 XXXX 1 o O -0.569 +O44 -2.582234249 13.293147054 1.757704411 XXXX 1 o O -0.568 +O45 -8.617351937 17.040661261 5.243754744 XXXX 1 o O -0.569 +O46 -5.216105628 14.264153297 2.920596825 XXXX 1 o O -0.593 +O47 -0.342639147 12.845411756 2.931469471 XXXX 1 o O -0.598 +O48 -7.870312633 14.839867909 6.351338741 XXXX 1 o O -0.593 +O49 -5.050915093 14.340738188 0.410894715 XXXX 1 o O -0.585 +O50 -0.451603489 12.904930280 0.419607579 XXXX 1 o O -0.576 +O51 -7.912835223 15.047320482 3.842329303 XXXX 1 o O -0.586 +Ca16 2.328126983 1.293875192 3.433731318 XXXX 1 ca+ Ca 1.255 +Ca17 2.384903977 1.417046400 0.011821873 XXXX 1 ca+ Ca 1.254 +Ca18 -4.787080180 12.239053239 1.695655913 XXXX 1 ca+ Ca 1.217 +Ca19 -1.210866269 2.098432358 5.200311766 XXXX 1 ca+ Ca 1.216 +Ca20 -5.921978300 14.213159014 5.130773406 XXXX 1 ca+ Ca 1.216 +P10 -5.095820417 15.261151626 1.697174623 XXXX 1 p P 0.480 +P11 -1.250274020 12.434117665 1.700569040 XXXX 1 p P 0.481 +P12 -8.697608229 15.459637645 5.152755661 XXXX 1 p P 0.479 +O52 2.353657124 12.239948123 1.418084948 XXXX 1 o O -0.865 +H4 2.351335079 12.244427370 0.452993628 XXXX 1 ho H 0.266 +end +end diff --git a/tools/msi2lmp/test/hap_crystal-class1.mdf b/tools/msi2lmp/test/hap_crystal-class1.mdf new file mode 100644 index 0000000000..38fd7f684b --- /dev/null +++ b/tools/msi2lmp/test/hap_crystal-class1.mdf @@ -0,0 +1,116 @@ +!BIOSYM molecular_data 4 + +!Date: Sat Sep 28 14:53:25 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule Molecule + +XXXX_1:O1 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P1 +XXXX_1:O2 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P5 +XXXX_1:O3 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P9 +XXXX_1:O4 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P1 +XXXX_1:O5 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P2 +XXXX_1:O6 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P3 +XXXX_1:O7 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P1 +XXXX_1:O8 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P2 +XXXX_1:O9 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P3 +XXXX_1:O10 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P1 +XXXX_1:O11 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P2 +XXXX_1:O12 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P3 +XXXX_1:Ca1 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca2 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca3 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca4 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca5 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P1 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O4 O7 O1 O10 +XXXX_1:P2 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O8 O15 O5 O11 +XXXX_1:P3 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O12 O29 O6 O9 +XXXX_1:O13 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H1 +XXXX_1:H1 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O13 +XXXX_1:O14 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P4 +XXXX_1:O15 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P2 +XXXX_1:O16 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P12 +XXXX_1:O17 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P4 +XXXX_1:O18 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P5 +XXXX_1:O19 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P6 +XXXX_1:O20 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P4 +XXXX_1:O21 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P5 +XXXX_1:O22 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P6 +XXXX_1:O23 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P4 +XXXX_1:O24 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P5 +XXXX_1:O25 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P6 +XXXX_1:Ca6 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca7 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca8 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca9 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca10 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P4 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O17 O20 O14 O23 +XXXX_1:P5 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O21 O2 O18 O24 +XXXX_1:P6 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O25 O42 O19 O22 +XXXX_1:O26 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H2 +XXXX_1:H2 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O26 +XXXX_1:O27 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P7 +XXXX_1:O28 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P11 +XXXX_1:O29 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P3 +XXXX_1:O30 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P7 +XXXX_1:O31 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P8 +XXXX_1:O32 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P9 +XXXX_1:O33 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P7 +XXXX_1:O34 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P8 +XXXX_1:O35 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P9 +XXXX_1:O36 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P7 +XXXX_1:O37 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P8 +XXXX_1:O38 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P9 +XXXX_1:Ca11 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca12 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca13 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca14 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca15 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P7 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O30 O33 O27 O36 +XXXX_1:P8 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O34 O41 O31 O37 +XXXX_1:P9 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O38 O3 O32 O35 +XXXX_1:O39 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H3 +XXXX_1:H3 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O39 +XXXX_1:O40 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P10 +XXXX_1:O41 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P8 +XXXX_1:O42 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P6 +XXXX_1:O43 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P10 +XXXX_1:O44 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P11 +XXXX_1:O45 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P12 +XXXX_1:O46 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P10 +XXXX_1:O47 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P11 +XXXX_1:O48 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P12 +XXXX_1:O49 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P10 +XXXX_1:O50 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P11 +XXXX_1:O51 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P12 +XXXX_1:Ca16 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca17 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca18 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca19 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca20 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P10 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O43 O46 O40 O49 +XXXX_1:P11 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O47 O28 O44 O50 +XXXX_1:P12 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O51 O16 O45 O48 +XXXX_1:O52 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H4 +XXXX_1:H4 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O52 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/hap_crystal-class2b.car b/tools/msi2lmp/test/hap_crystal-class2b.car new file mode 100644 index 0000000000..05f7fa28fa --- /dev/null +++ b/tools/msi2lmp/test/hap_crystal-class2b.car @@ -0,0 +1,95 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Sat Sep 28 14:53:25 2013 +PBC 9.4214 18.8428 6.8814 90.0000 90.0000 90.0000 (P1) +O1 -1.624219154 8.097696078 1.776747746 XXXX 1 o O -0.587 +O2 1.502039588 5.454548283 5.208548215 XXXX 1 o O -0.588 +O3 5.473135150 9.582203385 1.698707871 XXXX 1 o O -0.588 +O4 1.017177018 7.836457987 1.655336849 XXXX 1 o O -0.569 +O5 2.128465751 5.133975314 1.682995589 XXXX 1 o O -0.568 +O6 -3.906651937 8.881489521 5.078345256 XXXX 1 o O -0.569 +O7 -0.505405628 6.104981557 0.520103175 XXXX 1 o O -0.593 +O8 4.368060853 4.686240017 0.509230529 XXXX 1 o O -0.598 +O9 -3.159612633 6.680696169 3.970761259 XXXX 1 o O -0.593 +O10 -0.340215093 6.181566449 3.029805285 XXXX 1 o O -0.585 +O11 4.259096511 4.745758541 3.021092421 XXXX 1 o O -0.576 +O12 -3.202135223 6.888148742 6.479770697 XXXX 1 o O -0.586 +Ca1 -2.382573017 9.453046931 0.006968682 XXXX 1 ca+ Ca 1.255 +Ca2 -2.325796023 9.576218139 3.428878127 XXXX 1 ca+ Ca 1.254 +Ca3 -0.076380180 4.079881499 1.745044087 XXXX 1 ca+ Ca 1.217 +Ca4 -5.921566269 10.257604097 5.121788234 XXXX 1 ca+ Ca 1.216 +Ca5 -1.211278300 6.053987274 5.191326594 XXXX 1 ca+ Ca 1.216 +P1 -0.385120417 7.101979887 1.743525377 XXXX 1 p P 0.480 +P2 3.460425980 4.274945926 1.740130960 XXXX 1 p P 0.481 +P3 -3.986908229 7.300465906 5.169344339 XXXX 1 p P 0.479 +O13 7.064357124 4.080776384 2.022615052 XXXX 1 o O -0.865 +H1 7.062035079 4.085255630 2.987706372 XXXX 1 ho H 0.266 +O14 6.334919154 0.061475662 5.217447746 XXXX 1 o O -0.587 +O15 3.208660412 2.704623456 1.767848215 XXXX 1 o O -0.588 +O16 -10.183835150 14.895311833 5.139407871 XXXX 1 o O -0.588 +O17 3.693522982 0.322713752 5.096036849 XXXX 1 o O -0.569 +O18 2.582234249 3.025196425 5.123695589 XXXX 1 o O -0.568 +O19 8.617351937 -0.722317782 1.637645256 XXXX 1 o O -0.569 +O20 5.216105628 2.054190182 3.960803175 XXXX 1 o O -0.593 +O21 0.342639147 3.472931722 3.949930529 XXXX 1 o O -0.598 +O22 7.870312633 1.478475570 0.530061259 XXXX 1 o O -0.593 +O23 5.050915093 1.977605290 6.470505285 XXXX 1 o O -0.585 +O24 0.451603489 3.413413198 6.461792421 XXXX 1 o O -0.576 +O25 7.912835223 1.271022997 3.039070697 XXXX 1 o O -0.586 +Ca6 -2.328126983 15.024468286 3.447668682 XXXX 1 ca+ Ca 1.255 +Ca7 -2.384903977 14.901297078 6.869578127 XXXX 1 ca+ Ca 1.254 +Ca8 4.787080180 4.079290240 5.185744087 XXXX 1 ca+ Ca 1.217 +Ca9 1.210866269 14.219911120 1.681088234 XXXX 1 ca+ Ca 1.216 +Ca10 5.921978300 2.105184465 1.750626594 XXXX 1 ca+ Ca 1.216 +P4 5.095820417 1.057191852 5.184225377 XXXX 1 p P 0.480 +P5 1.250274020 3.884225813 5.180830960 XXXX 1 p P 0.481 +P6 8.697608229 0.858705833 1.728644339 XXXX 1 p P 0.479 +O26 -2.353657124 4.078395355 5.463315052 XXXX 1 o O -0.865 +H2 -2.351335079 4.073916109 6.428406372 XXXX 1 ho H 0.266 +O27 1.624219154 8.220647401 5.104652254 XXXX 1 o O -0.587 +O28 -1.502039588 10.863795195 1.672851785 XXXX 1 o O -0.588 +O29 -5.473135150 6.736140093 5.182692129 XXXX 1 o O -0.588 +O30 -1.017177018 8.481885491 5.226063151 XXXX 1 o O -0.569 +O31 -2.128465751 11.184368164 5.198404411 XXXX 1 o O -0.568 +O32 3.906651937 7.436853957 1.803054744 XXXX 1 o O -0.569 +O33 0.505405628 10.213361921 6.361296825 XXXX 1 o O -0.593 +O34 -4.368060853 11.632103462 6.372169471 XXXX 1 o O -0.598 +O35 3.159612633 9.637647309 2.910638741 XXXX 1 o O -0.593 +O36 0.340215093 10.136777029 3.851594715 XXXX 1 o O -0.585 +O37 -4.259096511 11.572584937 3.860307579 XXXX 1 o O -0.576 +O38 3.202135223 9.430194736 0.401629303 XXXX 1 o O -0.586 +Ca11 2.382573017 6.865296547 6.874431318 XXXX 1 ca+ Ca 1.255 +Ca12 2.325796023 6.742125339 3.452521873 XXXX 1 ca+ Ca 1.254 +Ca13 0.076380180 12.238461979 5.136355913 XXXX 1 ca+ Ca 1.217 +Ca14 5.921566269 6.060739381 1.759611766 XXXX 1 ca+ Ca 1.216 +Ca15 1.211278300 10.264356204 1.690073406 XXXX 1 ca+ Ca 1.216 +P7 0.385120417 9.216363591 5.137874623 XXXX 1 p P 0.480 +P8 -3.460425980 12.043397553 5.141269040 XXXX 1 p P 0.481 +P9 3.986908229 9.017877573 1.712055661 XXXX 1 p P 0.479 +O39 -7.064357124 12.237567095 4.858784948 XXXX 1 o O -0.865 +H3 -7.062035079 12.233087848 3.893693628 XXXX 1 ho H 0.266 +O40 -6.334919154 16.256867817 1.663952254 XXXX 1 o O -0.587 +O41 -3.208660412 13.613720023 5.113551785 XXXX 1 o O -0.588 +O42 10.183835150 1.423031646 1.741992129 XXXX 1 o O -0.588 +O43 -3.693522982 15.995629726 1.785363151 XXXX 1 o O -0.569 +O44 -2.582234249 13.293147054 1.757704411 XXXX 1 o O -0.568 +O45 -8.617351937 17.040661261 5.243754744 XXXX 1 o O -0.569 +O46 -5.216105628 14.264153297 2.920596825 XXXX 1 o O -0.593 +O47 -0.342639147 12.845411756 2.931469471 XXXX 1 o O -0.598 +O48 -7.870312633 14.839867909 6.351338741 XXXX 1 o O -0.593 +O49 -5.050915093 14.340738188 0.410894715 XXXX 1 o O -0.585 +O50 -0.451603489 12.904930280 0.419607579 XXXX 1 o O -0.576 +O51 -7.912835223 15.047320482 3.842329303 XXXX 1 o O -0.586 +Ca16 2.328126983 1.293875192 3.433731318 XXXX 1 ca+ Ca 1.255 +Ca17 2.384903977 1.417046400 0.011821873 XXXX 1 ca+ Ca 1.254 +Ca18 -4.787080180 12.239053239 1.695655913 XXXX 1 ca+ Ca 1.217 +Ca19 -1.210866269 2.098432358 5.200311766 XXXX 1 ca+ Ca 1.216 +Ca20 -5.921978300 14.213159014 5.130773406 XXXX 1 ca+ Ca 1.216 +P10 -5.095820417 15.261151626 1.697174623 XXXX 1 p P 0.480 +P11 -1.250274020 12.434117665 1.700569040 XXXX 1 p P 0.481 +P12 -8.697608229 15.459637645 5.152755661 XXXX 1 p P 0.479 +O52 2.353657124 12.239948123 1.418084948 XXXX 1 o O -0.865 +H4 2.351335079 12.244427370 0.452993628 XXXX 1 ho H 0.266 +end +end diff --git a/tools/msi2lmp/test/hap_crystal-class2b.mdf b/tools/msi2lmp/test/hap_crystal-class2b.mdf new file mode 100644 index 0000000000..38fd7f684b --- /dev/null +++ b/tools/msi2lmp/test/hap_crystal-class2b.mdf @@ -0,0 +1,116 @@ +!BIOSYM molecular_data 4 + +!Date: Sat Sep 28 14:53:25 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule Molecule + +XXXX_1:O1 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P1 +XXXX_1:O2 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P5 +XXXX_1:O3 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P9 +XXXX_1:O4 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P1 +XXXX_1:O5 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P2 +XXXX_1:O6 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P3 +XXXX_1:O7 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P1 +XXXX_1:O8 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P2 +XXXX_1:O9 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P3 +XXXX_1:O10 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P1 +XXXX_1:O11 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P2 +XXXX_1:O12 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P3 +XXXX_1:Ca1 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca2 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca3 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca4 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca5 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P1 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O4 O7 O1 O10 +XXXX_1:P2 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O8 O15 O5 O11 +XXXX_1:P3 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O12 O29 O6 O9 +XXXX_1:O13 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H1 +XXXX_1:H1 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O13 +XXXX_1:O14 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P4 +XXXX_1:O15 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P2 +XXXX_1:O16 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P12 +XXXX_1:O17 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P4 +XXXX_1:O18 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P5 +XXXX_1:O19 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P6 +XXXX_1:O20 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P4 +XXXX_1:O21 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P5 +XXXX_1:O22 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P6 +XXXX_1:O23 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P4 +XXXX_1:O24 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P5 +XXXX_1:O25 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P6 +XXXX_1:Ca6 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca7 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca8 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca9 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca10 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P4 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O17 O20 O14 O23 +XXXX_1:P5 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O21 O2 O18 O24 +XXXX_1:P6 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O25 O42 O19 O22 +XXXX_1:O26 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H2 +XXXX_1:H2 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O26 +XXXX_1:O27 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P7 +XXXX_1:O28 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P11 +XXXX_1:O29 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P3 +XXXX_1:O30 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P7 +XXXX_1:O31 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P8 +XXXX_1:O32 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P9 +XXXX_1:O33 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P7 +XXXX_1:O34 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P8 +XXXX_1:O35 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P9 +XXXX_1:O36 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P7 +XXXX_1:O37 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P8 +XXXX_1:O38 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P9 +XXXX_1:Ca11 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca12 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca13 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca14 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca15 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P7 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O30 O33 O27 O36 +XXXX_1:P8 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O34 O41 O31 O37 +XXXX_1:P9 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O38 O3 O32 O35 +XXXX_1:O39 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H3 +XXXX_1:H3 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O39 +XXXX_1:O40 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P10 +XXXX_1:O41 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P8 +XXXX_1:O42 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P6 +XXXX_1:O43 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P10 +XXXX_1:O44 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P11 +XXXX_1:O45 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P12 +XXXX_1:O46 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P10 +XXXX_1:O47 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P11 +XXXX_1:O48 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P12 +XXXX_1:O49 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P10 +XXXX_1:O50 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P11 +XXXX_1:O51 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P12 +XXXX_1:Ca16 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000 +XXXX_1:Ca17 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000 +XXXX_1:Ca18 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000 +XXXX_1:Ca19 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000 +XXXX_1:Ca20 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000 +XXXX_1:P10 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O43 O46 O40 O49 +XXXX_1:P11 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O47 O28 O44 O50 +XXXX_1:P12 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O51 O16 O45 O48 +XXXX_1:O52 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H4 +XXXX_1:H4 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O52 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/hydrogen-class1.car b/tools/msi2lmp/test/hydrogen-class1.car new file mode 100644 index 0000000000..121a93667b --- /dev/null +++ b/tools/msi2lmp/test/hydrogen-class1.car @@ -0,0 +1,9 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +H1 4.600000000 5.000000000 5.000000000 HYDR 1 h H 0.000 +H2 5.400000000 5.000000000 5.000000000 HYDR 1 h H 0.000 +end +end diff --git a/tools/msi2lmp/test/hydrogen-class1.mdf b/tools/msi2lmp/test/hydrogen-class1.mdf new file mode 100644 index 0000000000..a60a22f058 --- /dev/null +++ b/tools/msi2lmp/test/hydrogen-class1.mdf @@ -0,0 +1,30 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule hydrogen + +HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2 +HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/hydrogen-class2a.car b/tools/msi2lmp/test/hydrogen-class2a.car new file mode 100644 index 0000000000..290ae15040 --- /dev/null +++ b/tools/msi2lmp/test/hydrogen-class2a.car @@ -0,0 +1,9 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +H1 4.600000000 5.000000000 5.000000000 HYDR 1 h1h H 0.000 +H2 5.400000000 5.000000000 5.000000000 HYDR 1 h1h H 0.000 +end +end diff --git a/tools/msi2lmp/test/hydrogen-class2a.mdf b/tools/msi2lmp/test/hydrogen-class2a.mdf new file mode 100644 index 0000000000..7b0e5bf226 --- /dev/null +++ b/tools/msi2lmp/test/hydrogen-class2a.mdf @@ -0,0 +1,30 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule hydrogen + +HYDR_1:H1 H h1h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2 +HYDR_1:H2 H h1h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/in.PyAC_bulk-clayff b/tools/msi2lmp/test/in.PyAC_bulk-clayff new file mode 100644 index 0000000000..1c6663a679 --- /dev/null +++ b/tools/msi2lmp/test/in.PyAC_bulk-clayff @@ -0,0 +1,15 @@ +log log.PyAC_bulk-clayff +units real +boundary p p p +atom_style full +pair_style lj/cut/coul/long 15.0 +pair_modify mix geometric +bond_style harmonic +kspace_style pppm 1.0e-5 + +read_data PyAC_bulk-clayff.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data PyAC_bulk-clayff.data2 diff --git a/tools/msi2lmp/test/in.benzene-class1 b/tools/msi2lmp/test/in.benzene-class1 new file mode 100644 index 0000000000..efbed114a6 --- /dev/null +++ b/tools/msi2lmp/test/in.benzene-class1 @@ -0,0 +1,15 @@ +log log.benzene-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +read_data benzene-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data benzene-class1.data2 diff --git a/tools/msi2lmp/test/in.benzene-class2a b/tools/msi2lmp/test/in.benzene-class2a new file mode 100644 index 0000000000..a1b8e3ce1e --- /dev/null +++ b/tools/msi2lmp/test/in.benzene-class2a @@ -0,0 +1,15 @@ +log log.benzene-class2a +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data benzene-class2a.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data benzene-class2a.data2 diff --git a/tools/msi2lmp/test/in.benzene-class2b b/tools/msi2lmp/test/in.benzene-class2b new file mode 100644 index 0000000000..610a1d5f91 --- /dev/null +++ b/tools/msi2lmp/test/in.benzene-class2b @@ -0,0 +1,15 @@ +log log.benzene-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data benzene-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data benzene-class2b.data2 diff --git a/tools/msi2lmp/test/in.cnt-hexagonal-class1 b/tools/msi2lmp/test/in.cnt-hexagonal-class1 new file mode 100644 index 0000000000..1b8f3c80ba --- /dev/null +++ b/tools/msi2lmp/test/in.cnt-hexagonal-class1 @@ -0,0 +1,15 @@ +log log.cnt-hexagonal-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +read_data cnt-hexagonal-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data cnt-hexagonal-class1.data2 diff --git a/tools/msi2lmp/test/in.cnt-hexagonal-class2a b/tools/msi2lmp/test/in.cnt-hexagonal-class2a new file mode 100644 index 0000000000..83a3498d30 --- /dev/null +++ b/tools/msi2lmp/test/in.cnt-hexagonal-class2a @@ -0,0 +1,15 @@ +log log.cnt-hexagonal-class2a +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data cnt-hexagonal-class2a.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data cnt-hexagonal-class2a.data2 diff --git a/tools/msi2lmp/test/in.cnt-hexagonal-class2b b/tools/msi2lmp/test/in.cnt-hexagonal-class2b new file mode 100644 index 0000000000..baf95f4637 --- /dev/null +++ b/tools/msi2lmp/test/in.cnt-hexagonal-class2b @@ -0,0 +1,15 @@ +log log.cnt-hexagonal-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data cnt-hexagonal-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data cnt-hexagonal-class2b.data2 diff --git a/tools/msi2lmp/test/in.crambin-class1 b/tools/msi2lmp/test/in.crambin-class1 new file mode 100644 index 0000000000..de915ffd7e --- /dev/null +++ b/tools/msi2lmp/test/in.crambin-class1 @@ -0,0 +1,16 @@ +log log.crambin-class1 +units real +boundary m m m +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +read_data crambin-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data crambin-class1.data2 diff --git a/tools/msi2lmp/test/in.decane-oplsaa b/tools/msi2lmp/test/in.decane-oplsaa new file mode 100644 index 0000000000..0c10f3dad6 --- /dev/null +++ b/tools/msi2lmp/test/in.decane-oplsaa @@ -0,0 +1,14 @@ +log log.decane-oplsaa +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style opls + +read_data decane-oplsaa.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data decane-oplsaa.data2 diff --git a/tools/msi2lmp/test/in.ethane-class1 b/tools/msi2lmp/test/in.ethane-class1 new file mode 100644 index 0000000000..962de24716 --- /dev/null +++ b/tools/msi2lmp/test/in.ethane-class1 @@ -0,0 +1,14 @@ +log log.ethane-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data ethane-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data ethane-class1.data2 diff --git a/tools/msi2lmp/test/in.ethane-class2a b/tools/msi2lmp/test/in.ethane-class2a new file mode 100644 index 0000000000..373d29c59b --- /dev/null +++ b/tools/msi2lmp/test/in.ethane-class2a @@ -0,0 +1,15 @@ +log log.ethane-class2a +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data ethane-class2a.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data ethane-class2a.data2 diff --git a/tools/msi2lmp/test/in.ethane-class2b b/tools/msi2lmp/test/in.ethane-class2b new file mode 100644 index 0000000000..c78f41d5ee --- /dev/null +++ b/tools/msi2lmp/test/in.ethane-class2b @@ -0,0 +1,15 @@ +log log.ethane-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data ethane-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data ethane-class2b.data2 diff --git a/tools/msi2lmp/test/in.ethane-oplsaa b/tools/msi2lmp/test/in.ethane-oplsaa new file mode 100644 index 0000000000..b2611906bf --- /dev/null +++ b/tools/msi2lmp/test/in.ethane-oplsaa @@ -0,0 +1,14 @@ +log log.ethane-oplsaa +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style opls + +read_data ethane-oplsaa.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data ethane-oplsaa.data2 diff --git a/tools/msi2lmp/test/in.h2-h2o-class1 b/tools/msi2lmp/test/in.h2-h2o-class1 new file mode 100644 index 0000000000..422745481a --- /dev/null +++ b/tools/msi2lmp/test/in.h2-h2o-class1 @@ -0,0 +1,13 @@ +log log.h2-h2o-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic + +read_data h2-h2o-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data h2-h2o-class1.data2 diff --git a/tools/msi2lmp/test/in.h2-h2o-class2b b/tools/msi2lmp/test/in.h2-h2o-class2b new file mode 100644 index 0000000000..d7d6b23c15 --- /dev/null +++ b/tools/msi2lmp/test/in.h2-h2o-class2b @@ -0,0 +1,13 @@ +log log.h2-h2o-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 + +read_data h2-h2o-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data h2-h2o-class2b.data2 diff --git a/tools/msi2lmp/test/in.hap_crystal-class1 b/tools/msi2lmp/test/in.hap_crystal-class1 new file mode 100644 index 0000000000..77d559c4ad --- /dev/null +++ b/tools/msi2lmp/test/in.hap_crystal-class1 @@ -0,0 +1,13 @@ +log log.hap_crystal-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic + +read_data hap_crystal-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data hap_crystal-class1.data2 diff --git a/tools/msi2lmp/test/in.hap_crystal-class2b b/tools/msi2lmp/test/in.hap_crystal-class2b new file mode 100644 index 0000000000..61662deef1 --- /dev/null +++ b/tools/msi2lmp/test/in.hap_crystal-class2b @@ -0,0 +1,14 @@ +log log.hap_crystal-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +improper_style class2 + +read_data hap_crystal-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data hap_crystal-class2b.data2 diff --git a/tools/msi2lmp/test/in.hydrogen-class1 b/tools/msi2lmp/test/in.hydrogen-class1 new file mode 100644 index 0000000000..db82828138 --- /dev/null +++ b/tools/msi2lmp/test/in.hydrogen-class1 @@ -0,0 +1,12 @@ +log log.hydrogen-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic + +read_data hydrogen-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data hydrogen-class1.data2 diff --git a/tools/msi2lmp/test/in.hydrogen-class2a b/tools/msi2lmp/test/in.hydrogen-class2a new file mode 100644 index 0000000000..f2863a78fe --- /dev/null +++ b/tools/msi2lmp/test/in.hydrogen-class2a @@ -0,0 +1,12 @@ +log log.hydrogen-class2a +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 + +read_data hydrogen-class2a.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data hydrogen-class2a.data2 diff --git a/tools/msi2lmp/test/in.naphthalene-class1 b/tools/msi2lmp/test/in.naphthalene-class1 new file mode 100644 index 0000000000..e64529f6dc --- /dev/null +++ b/tools/msi2lmp/test/in.naphthalene-class1 @@ -0,0 +1,15 @@ +log log.naphthalene-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +read_data naphthalene-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data naphthalene-class1.data2 diff --git a/tools/msi2lmp/test/in.naphthalene-class2a b/tools/msi2lmp/test/in.naphthalene-class2a new file mode 100644 index 0000000000..224c6fd29c --- /dev/null +++ b/tools/msi2lmp/test/in.naphthalene-class2a @@ -0,0 +1,15 @@ +log log.naphthalene-class2a +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data naphthalene-class2a.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data naphthalene-class2a.data2 diff --git a/tools/msi2lmp/test/in.naphthalene-class2b b/tools/msi2lmp/test/in.naphthalene-class2b new file mode 100644 index 0000000000..c0fdb84af7 --- /dev/null +++ b/tools/msi2lmp/test/in.naphthalene-class2b @@ -0,0 +1,15 @@ +log log.naphthalene-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 + +read_data naphthalene-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data naphthalene-class2b.data2 diff --git a/tools/msi2lmp/test/in.nylon-class1 b/tools/msi2lmp/test/in.nylon-class1 new file mode 100644 index 0000000000..15f49ab02a --- /dev/null +++ b/tools/msi2lmp/test/in.nylon-class1 @@ -0,0 +1,16 @@ +log log.nylon-class1 +units real +boundary m m m +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +read_data nylon-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data nylon-class1.data2 diff --git a/tools/msi2lmp/test/in.phen3_cff97-class1 b/tools/msi2lmp/test/in.phen3_cff97-class1 new file mode 100644 index 0000000000..48eedc7d47 --- /dev/null +++ b/tools/msi2lmp/test/in.phen3_cff97-class1 @@ -0,0 +1,16 @@ +log log.phen3_cff97-class1 +boundary m m m +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +read_data phen3_cff97-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data phen3_cff97-class1.data2 diff --git a/tools/msi2lmp/test/in.solv-poly-class2c b/tools/msi2lmp/test/in.solv-poly-class2c new file mode 100644 index 0000000000..2cbe5abb13 --- /dev/null +++ b/tools/msi2lmp/test/in.solv-poly-class2c @@ -0,0 +1,15 @@ +log log.solv-poly-class2c +units real +atom_style full +pair_style lj/class2/coul/long 10.0 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 +kspace_style pppm 1.0e-4 +read_data solv-poly-class2c.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data solv-poly-class2c.data2 diff --git a/tools/msi2lmp/test/in.water-class1 b/tools/msi2lmp/test/in.water-class1 new file mode 100644 index 0000000000..1c445feb41 --- /dev/null +++ b/tools/msi2lmp/test/in.water-class1 @@ -0,0 +1,13 @@ +log log.water-class1 +units real +atom_style full +pair_style lj/cut/coul/cut 15.0 +bond_style harmonic +angle_style harmonic + +read_data water-class1.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data water-class1.data2 diff --git a/tools/msi2lmp/test/in.water-class2b b/tools/msi2lmp/test/in.water-class2b new file mode 100644 index 0000000000..7c516d3826 --- /dev/null +++ b/tools/msi2lmp/test/in.water-class2b @@ -0,0 +1,13 @@ +log log.water-class2b +units real +atom_style full +pair_style lj/class2/coul/cut 15.0 +bond_style class2 +angle_style class2 + +read_data water-class2b.data + +thermo_style multi +minimize 0.0 0.0 100 1000 + +write_data water-class2b.data2 diff --git a/tools/msi2lmp/test/naphthalene-class1.car b/tools/msi2lmp/test/naphthalene-class1.car new file mode 100644 index 0000000000..6fd108a51c --- /dev/null +++ b/tools/msi2lmp/test/naphthalene-class1.car @@ -0,0 +1,25 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:43:30 2013 +PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1) +H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h H 0.132 +C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 cp C -0.128 +C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 cp C -0.127 +C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 cp C -0.117 +C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 cp C -0.037 +C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 cp C -0.036 +C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 cp C -0.117 +H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h H 0.131 +H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h H 0.133 +H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h H 0.132 +C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 cp C -0.119 +C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 cp C -0.127 +C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 cp C -0.127 +C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 cp C -0.118 +H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h H 0.132 +H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h H 0.131 +H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h H 0.133 +H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h H 0.131 +end +end diff --git a/tools/msi2lmp/test/naphthalene-class1.mdf b/tools/msi2lmp/test/naphthalene-class1.mdf new file mode 100644 index 0000000000..aa5905e0b7 --- /dev/null +++ b/tools/msi2lmp/test/naphthalene-class1.mdf @@ -0,0 +1,46 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule naphthalene + +NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2 +NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5 +NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8 +NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9 +NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5 +NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5 +NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10 +NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3 +NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4 +NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7 +NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15 +NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16 +NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17 +NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18 +NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11 +NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12 +NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13 +NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/naphthalene-class2a.car b/tools/msi2lmp/test/naphthalene-class2a.car new file mode 100644 index 0000000000..7de0c1e7c8 --- /dev/null +++ b/tools/msi2lmp/test/naphthalene-class2a.car @@ -0,0 +1,25 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:43:30 2013 +PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1) +H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h1 H 0.132 +C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 c3a C -0.128 +C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 c3a C -0.127 +C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 c3a C -0.117 +C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 c3a C -0.037 +C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 c3a C -0.036 +C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 c3a C -0.117 +H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h1 H 0.131 +H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h1 H 0.133 +H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h1 H 0.132 +C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 c3a C -0.119 +C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 c3a C -0.127 +C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 c3a C -0.127 +C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 c3a C -0.118 +H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h1 H 0.132 +H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h1 H 0.131 +H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h1 H 0.133 +H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h1 H 0.131 +end +end diff --git a/tools/msi2lmp/test/naphthalene-class2a.mdf b/tools/msi2lmp/test/naphthalene-class2a.mdf new file mode 100644 index 0000000000..5f470fb5cb --- /dev/null +++ b/tools/msi2lmp/test/naphthalene-class2a.mdf @@ -0,0 +1,46 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule naphthalene + +NAPH_1:H1 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2 +NAPH_1:C2 C c3a 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5 +NAPH_1:C3 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8 +NAPH_1:C4 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9 +NAPH_1:C5 C c3a 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5 +NAPH_1:C6 C c3a 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5 +NAPH_1:C7 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10 +NAPH_1:H8 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3 +NAPH_1:H9 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4 +NAPH_1:H10 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7 +NAPH_1:C11 C c3a 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15 +NAPH_1:C12 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16 +NAPH_1:C13 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17 +NAPH_1:C14 C c3a 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18 +NAPH_1:H15 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11 +NAPH_1:H16 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12 +NAPH_1:H17 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13 +NAPH_1:H18 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/naphthalene-class2b.car b/tools/msi2lmp/test/naphthalene-class2b.car new file mode 100644 index 0000000000..6fd108a51c --- /dev/null +++ b/tools/msi2lmp/test/naphthalene-class2b.car @@ -0,0 +1,25 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:43:30 2013 +PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1) +H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h H 0.132 +C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 cp C -0.128 +C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 cp C -0.127 +C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 cp C -0.117 +C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 cp C -0.037 +C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 cp C -0.036 +C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 cp C -0.117 +H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h H 0.131 +H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h H 0.133 +H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h H 0.132 +C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 cp C -0.119 +C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 cp C -0.127 +C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 cp C -0.127 +C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 cp C -0.118 +H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h H 0.132 +H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h H 0.131 +H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h H 0.133 +H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h H 0.131 +end +end diff --git a/tools/msi2lmp/test/naphthalene-class2b.mdf b/tools/msi2lmp/test/naphthalene-class2b.mdf new file mode 100644 index 0000000000..aa5905e0b7 --- /dev/null +++ b/tools/msi2lmp/test/naphthalene-class2b.mdf @@ -0,0 +1,46 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule naphthalene + +NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2 +NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5 +NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8 +NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9 +NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5 +NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5 +NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10 +NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3 +NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4 +NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7 +NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15 +NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16 +NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17 +NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18 +NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11 +NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12 +NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13 +NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/nylon-class1.car b/tools/msi2lmp/test/nylon-class1.car new file mode 100644 index 0000000000..824666b24f --- /dev/null +++ b/tools/msi2lmp/test/nylon-class1.car @@ -0,0 +1,124 @@ +!BIOSYM archive 3 +PBC=OFF +input file for discover +!DATE Mon Jul 14 17:01:24 1997 +C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220 +C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200 +C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200 +C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200 +C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200 +C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020 +N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500 +C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380 +O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380 +C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200 +C8 7.763999939 19.665000916 8.406999588 MOL 1 c2 C -0.200 +C9 7.464000225 18.486000061 9.350999832 MOL 1 c2 C -0.200 +C10 8.416000366 18.541000366 10.560999870 MOL 1 c2 C -0.200 +C11 8.112999916 17.364999771 11.506999969 MOL 1 c' C 0.380 +O1 6.711999893 16.809000015 11.597000122 MOL 1 o' O -0.380 +HC1 2.111000061 20.704999924 -1.401000023 MOL 1 h H 0.100 +HC2 1.195999980 21.625999451 -0.067000002 MOL 1 h H 0.100 +H11 3.191999912 19.319000244 0.125000000 MOL 1 h H 0.100 +H12 1.669999957 19.124000549 1.179000020 MOL 1 h H 0.100 +H21 3.670000076 21.548999786 1.101999998 MOL 1 h H 0.100 +H22 2.039000034 21.563999176 1.998999953 MOL 1 h H 0.100 +H31 4.388000011 19.513999939 2.434000015 MOL 1 h H 0.100 +H32 2.753999949 19.517999649 3.325999975 MOL 1 h H 0.100 +H41 4.866000175 21.853000641 3.298000097 MOL 1 h H 0.100 +H42 3.232000113 21.857000351 4.190000057 MOL 1 h H 0.100 +H51 5.585000038 19.811000824 4.625999928 MOL 1 h H 0.100 +H52 3.951999903 19.815999985 5.518000126 MOL 1 h H 0.100 +HN 4.782000065 22.469999313 6.085999966 MOL 1 hn H 0.280 +H71 7.124000072 19.086999893 6.382999897 MOL 1 h H 0.100 +H72 5.751999855 19.225000381 7.632999897 MOL 1 h H 0.100 +H81 8.809000015 19.542999268 7.967999935 MOL 1 h H 0.100 +H82 7.709000111 20.642000198 8.989999771 MOL 1 h H 0.100 +H91 7.614999771 17.503000259 8.793999672 MOL 1 h H 0.100 +H92 6.385000229 18.555000305 9.713999748 MOL 1 h H 0.100 +H101 9.494999886 18.468999863 10.199000359 MOL 1 h H 0.100 +H102 8.267000198 19.524000168 11.118000031 MOL 1 h H 0.100 +N1 9.217000008 16.766000748 12.345000267 MOL 1 n N -0.500 +C12 8.902999878 16.179000854 13.701000214 MOL 1 c2 C 0.020 +C13 9.892000198 15.039999962 14.008999825 MOL 1 c2 C -0.200 +C14 9.138999939 13.871000290 14.671999931 MOL 1 c2 C -0.200 +C15 10.074000359 12.652999878 14.779999733 MOL 1 c2 C -0.200 +C16 9.317999840 11.480999947 15.434000015 MOL 1 c2 C -0.200 +C17 10.253000259 10.262000084 15.543000221 MOL 1 c2 C 0.020 +N2 9.512000084 9.114000320 16.184000015 MOL 1 n N -0.500 +C18 10.263999939 8.095999718 17.007999420 MOL 1 c' C 0.380 +O2 11.720000267 8.319999695 17.337999344 MOL 1 o' O -0.380 +C19 9.545000076 6.831999779 17.513000488 MOL 1 c2 C -0.200 +C20 10.385999680 6.170000076 18.621000290 MOL 1 c2 C -0.200 +C21 9.451999664 5.482999802 19.634000778 MOL 1 c2 C -0.200 +C22 10.281999588 4.934999943 20.809999466 MOL 1 c2 C -0.200 +H221 10.808575630 5.755126953 21.298067093 MOL 1 h H 0.100 +H222 11.006152153 4.209916592 20.438573837 MOL 1 h H 0.100 +C23 9.347999573 4.250999928 21.825000763 MOL 1 c' C 0.380 +O3 9.854000092 3.098999977 22.659999847 MOL 1 o' O -0.380 +H1 10.260000229 16.757999420 11.965000153 MOL 1 hn H 0.280 +H121 8.998000145 16.989000320 14.496999741 MOL 1 h H 0.100 +H122 7.839000225 15.769000053 13.699999809 MOL 1 h H 0.100 +H131 10.701999664 15.418999672 14.715999603 MOL 1 h H 0.100 +H132 10.373000145 14.680000305 13.039999962 MOL 1 h H 0.100 +H141 8.796999931 14.180999756 15.713999748 MOL 1 h H 0.100 +H142 8.229999542 13.597000122 14.039999962 MOL 1 h H 0.100 +H151 10.979000092 12.923000336 15.418000221 MOL 1 h H 0.100 +H152 10.421999931 12.345999718 13.739000320 MOL 1 h H 0.100 +H161 8.970999718 11.786999702 16.475999832 MOL 1 h H 0.100 +H162 8.413000107 11.208999634 14.796999931 MOL 1 h H 0.100 +H171 11.159000397 10.532999992 16.180000305 MOL 1 h H 0.100 +H172 10.600999832 9.956000328 14.501000404 MOL 1 h H 0.100 +H2 8.413999557 9.017000198 16.048999786 MOL 1 hn H 0.280 +H191 9.411000252 6.098999977 16.649999619 MOL 1 h H 0.100 +H192 8.522999763 7.116000175 17.930999756 MOL 1 h H 0.100 +H201 11.081000328 5.394000053 18.159000397 MOL 1 h H 0.100 +H202 11.005000114 6.965000153 19.155000687 MOL 1 h H 0.100 +H211 8.904000282 4.623000145 19.124000549 MOL 1 h H 0.100 +H212 8.692000389 6.237999916 20.024999619 MOL 1 h H 0.100 +N3 7.925000191 4.731999874 21.985000610 MOL 1 n N -0.500 +C24 7.053999901 4.160999775 23.077999115 MOL 1 c2 C 0.020 +C25 6.034999847 5.223000050 23.531999588 MOL 1 c2 C -0.200 +C26 5.895999908 5.179999828 25.065000534 MOL 1 c2 C -0.200 +C27 5.052000046 6.377999783 25.538000107 MOL 1 c2 C -0.200 +C28 4.921000004 6.340000153 27.072000504 MOL 1 c2 C -0.200 +C29 4.077000141 7.538000107 27.545999527 MOL 1 c2 C 0.020 +N4 3.948999882 7.500999928 29.049999237 MOL 1 n N -0.500 +C30 2.717999935 8.065999985 29.716999054 MOL 1 c' C 0.380 +O4 1.600000024 8.638999939 28.878000259 MOL 1 o' O -0.380 +C31 2.601000071 8.059000015 31.252000809 MOL 1 c2 C -0.200 +C32 1.139000058 8.319000244 31.658000946 MOL 1 c2 C -0.200 +C33 0.828000009 7.570000172 32.967998505 MOL 1 c2 C -0.200 +C34 -0.667999983 7.721000195 33.304000854 MOL 1 c2 C -0.200 +C35 -0.978999972 6.969999790 34.611000061 MOL 1 c' C 0.450 +O5 -2.085999966 7.455999851 35.515998840 MOL 1 o- O -0.500 +H3 7.519999981 5.506000042 21.299999237 MOL 1 hn H 0.280 +H241 6.498000145 3.246999979 22.683000565 MOL 1 h H 0.100 +H242 7.703999996 3.855999947 23.962999344 MOL 1 h H 0.100 +H251 5.022999763 5.008999825 23.052999496 MOL 1 h H 0.100 +H252 6.395999908 6.256000042 23.211999893 MOL 1 h H 0.100 +H261 5.383999825 4.209000111 25.372999191 MOL 1 h H 0.100 +H262 6.929999828 5.231999874 25.541999817 MOL 1 h H 0.100 +H271 4.014999866 6.322000027 25.068000793 MOL 1 h H 0.100 +H272 5.559999943 7.348999977 25.224000931 MOL 1 h H 0.100 +H281 4.413000107 5.369999886 27.386999130 MOL 1 h H 0.100 +H282 5.958000183 6.395999908 27.544000626 MOL 1 h H 0.100 +H291 3.039999962 7.482999802 27.075000763 MOL 1 h H 0.100 +H292 4.585000038 8.508999825 27.232000351 MOL 1 h H 0.100 +H4 4.760000229 7.059000015 29.665000916 MOL 1 hn H 0.280 +H311 3.266999960 8.875000000 31.687999725 MOL 1 h H 0.100 +H312 2.931999922 7.044000149 31.653999329 MOL 1 h H 0.100 +H321 0.980000019 9.437000275 31.813999176 MOL 1 h H 0.100 +H322 0.442999989 7.947999954 30.834999084 MOL 1 h H 0.100 +H331 1.452999949 8.008000374 33.813999176 MOL 1 h H 0.100 +H332 1.078999996 6.465000153 32.842998505 MOL 1 h H 0.100 +H341 -0.919000030 8.826000214 33.431999207 MOL 1 h H 0.100 +H342 -1.294000030 7.285999775 32.457000732 MOL 1 h H 0.100 +O6 -0.179000005 5.745999813 34.987998962 MOL 1 o- O -0.500 +N5 0.250000000 19.790000916 -0.746999979 MOL 1 n4 N -0.500 +HN51 0.118000001 19.704999924 -1.845999956 MOL 1 hn H 0.360 +HN52 -0.634000003 20.298000336 -0.307000011 MOL 1 hn H 0.360 +H53 0.349999994 18.775999069 -0.307000011 MOL 1 hn H 0.360 +end +end + diff --git a/tools/msi2lmp/test/nylon-class1.mdf b/tools/msi2lmp/test/nylon-class1.mdf new file mode 100644 index 0000000000..38e189834b --- /dev/null +++ b/tools/msi2lmp/test/nylon-class1.mdf @@ -0,0 +1,142 @@ +!BIOSYM molecular_data 4 + +!DATE: Mon Jul 14 17:01:24 1997 INSIGHT generated molecular data file + +#topology + +@column 1 element +@column 2 atom_type cvff +@column 3 charge_group cvff +@column 4 isotope +@column 5 formal_charge +@column 6 charge cvff +@column 7 switching_atom cvff +@column 8 oop_flag cvff +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule NYLON2 + +MOL_1:C C c2 MOL 0 0 0.2200 0 0 8 1.0000 0.0000 C1 HC1 HC2 N5 +MOL_1:C1 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C C2 H11 H12 +MOL_1:C2 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C1 C3 H21 H22 +MOL_1:C3 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C2 C4 H31 H32 +MOL_1:C4 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C3 C5 H41 H42 +MOL_1:C5 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C4 N H51 H52 +MOL_1:N N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C5 C6 HN +MOL_1:C6 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N O/2.0 C7 +MOL_1:O O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C6/2.0 +MOL_1:C7 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C6 C8 H71 H72 +MOL_1:C8 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C7 C9 H81 H82 +MOL_1:C9 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C8 C10 H91 H92 +MOL_1:C10 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C9 C11 H101 H102 +MOL_1:C11 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C10 O1/2.0 N1/1.5 +MOL_1:O1 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C11/2.0 +MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C +MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C +MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1 +MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1 +MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2 +MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2 +MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3 +MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3 +MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4 +MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4 +MOL_1:H51 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5 +MOL_1:H52 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5 +MOL_1:HN H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N +MOL_1:H71 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7 +MOL_1:H72 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7 +MOL_1:H81 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8 +MOL_1:H82 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8 +MOL_1:H91 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9 +MOL_1:H92 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9 +MOL_1:H101 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10 +MOL_1:H102 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10 +MOL_1:N1 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C11/1.5 C12 H1 +MOL_1:C12 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N1 C13 H121 H122 +MOL_1:C13 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C12 C14 H131 H132 +MOL_1:C14 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C13 C15 H141 H142 +MOL_1:C15 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C14 C16 H151 H152 +MOL_1:C16 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C15 C17 H161 H162 +MOL_1:C17 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C16 N2 H171 H172 +MOL_1:N2 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C17 C18 H2 +MOL_1:C18 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N2 O2/2.0 C19 +MOL_1:O2 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C18/2.0 +MOL_1:C19 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C18 C20 H191 H192 +MOL_1:C20 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C19 C21 H201 H202 +MOL_1:C21 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C20 C22 H211 H212 +MOL_1:C22 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C21 C23 H221 H222 +MOL_1:H221 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22 +MOL_1:H222 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22 +MOL_1:C23 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C22 O3/2.0 N3/1.5 +MOL_1:O3 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C23/2.0 +MOL_1:H1 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N1 +MOL_1:H121 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12 +MOL_1:H122 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12 +MOL_1:H131 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13 +MOL_1:H132 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13 +MOL_1:H141 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14 +MOL_1:H142 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14 +MOL_1:H151 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15 +MOL_1:H152 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15 +MOL_1:H161 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16 +MOL_1:H162 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16 +MOL_1:H171 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17 +MOL_1:H172 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17 +MOL_1:H2 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N2 +MOL_1:H191 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19 +MOL_1:H192 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19 +MOL_1:H201 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20 +MOL_1:H202 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20 +MOL_1:H211 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21 +MOL_1:H212 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21 +MOL_1:N3 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C23/1.5 C24 H3 +MOL_1:C24 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N3 C25 H241 H242 +MOL_1:C25 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C24 C26 H251 H252 +MOL_1:C26 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C25 C27 H261 H262 +MOL_1:C27 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C26 C28 H271 H272 +MOL_1:C28 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C27 C29 H281 H282 +MOL_1:C29 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C28 N4 H291 H292 +MOL_1:N4 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C29 C30 H4 +MOL_1:C30 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N4 O4/2.0 C31 +MOL_1:O4 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C30/2.0 +MOL_1:C31 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C30 C32 H311 H312 +MOL_1:C32 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C31 C33 H321 H322 +MOL_1:C33 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C32 C34 H331 H332 +MOL_1:C34 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C33 C35 H341 H342 +MOL_1:C35 C c' MOL 0 0 0.4500 0 1 8 1.0000 0.0000 C34 O5 O6/2.0 +MOL_1:O5 O o- MOL 0 1- -0.5000 0 0 8 1.0000 0.0000 C35 +MOL_1:H3 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N3 +MOL_1:H241 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24 +MOL_1:H242 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24 +MOL_1:H251 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25 +MOL_1:H252 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25 +MOL_1:H261 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26 +MOL_1:H262 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26 +MOL_1:H271 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27 +MOL_1:H272 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27 +MOL_1:H281 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28 +MOL_1:H282 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28 +MOL_1:H291 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29 +MOL_1:H292 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29 +MOL_1:H4 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N4 +MOL_1:H311 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31 +MOL_1:H312 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31 +MOL_1:H321 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32 +MOL_1:H322 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32 +MOL_1:H331 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33 +MOL_1:H332 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33 +MOL_1:H341 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34 +MOL_1:H342 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34 +MOL_1:O6 O o- MOL 0 0 -0.5000 0 0 8 1.0000 0.0000 C35/2.0 +MOL_1:N5 N n4 MOL 0 1+ -0.5000 0 0 8 1.0000 0.0000 C HN51 HN52 H53 +MOL_1:HN51 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5 +MOL_1:HN52 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5 +MOL_1:H53 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5 + + +#end + diff --git a/tools/msi2lmp/test/phen3_cff97-class1.car b/tools/msi2lmp/test/phen3_cff97-class1.car new file mode 100644 index 0000000000..7e1bce6e03 --- /dev/null +++ b/tools/msi2lmp/test/phen3_cff97-class1.car @@ -0,0 +1,29 @@ +!BIOSYM archive 3 +PBC=OFF +input file for discover +!DATE Tue Jul 15 15:14:54 1997 +N 0.109592088 -0.199880913 0.000000478 PHEN 1 n+ N -0.0450 +HN1 -0.124733858 -1.202872038 -0.000001981 PHEN 1 h+ H 0.2800 +HN2 -0.285811990 0.244572327 0.840843439 PHEN 1 h+ H 0.2800 +HN3 -0.285812497 0.244576558 -0.840839982 PHEN 1 h+ H 0.2800 +CA 1.560634732 -0.038402185 0.000000465 PHEN 1 c C -0.0780 +HA 1.972637177 -0.500293911 0.916701555 PHEN 1 h H 0.0530 +C 1.942531705 1.422506809 0.000000450 PHEN 1 c- C 0.2974 +OXT 3.187694550 1.672445178 0.000000438 PHEN 1 o- O -0.5337 +O 1.070737839 2.346019268 0.000000449 PHEN 1 o- O -0.5337 +CB 2.174581766 -0.718786478 -1.261021852 PHEN 1 c C -0.1060 +HB1 1.839982390 -0.182426706 -2.172762394 PHEN 1 h H 0.0530 +HB2 3.272250891 -0.569177628 -1.261509657 PHEN 1 h H 0.0530 +CG 1.889680982 -2.218492746 -1.435816169 PHEN 1 cp C 0.0000 +CD1 0.737977445 -2.629161119 -2.116767168 PHEN 1 cp C -0.1305 +HD1 0.061427273 -1.894254208 -2.533302307 PHEN 1 h H 0.1305 +CE1 0.424228579 -3.980331659 -2.214080095 PHEN 1 cp C -0.1305 +HE1 -0.483345032 -4.285143852 -2.715474367 PHEN 1 h H 0.1305 +CZ 1.268485427 -4.931880474 -1.646431088 PHEN 1 cp C -0.1305 +HZ 1.020345688 -5.980008125 -1.718327641 PHEN 1 h H 0.1305 +CE2 2.423752546 -4.531005859 -0.977356374 PHEN 1 cp C -0.1305 +HE2 3.074717045 -5.268786907 -0.531340718 PHEN 1 h H 0.1305 +CD2 2.733307123 -3.177516222 -0.869901538 PHEN 1 cp C -0.1305 +HD2 3.619415522 -2.873045444 -0.331384182 PHEN 1 h H 0.1305 +end +end diff --git a/tools/msi2lmp/test/phen3_cff97-class1.mdf b/tools/msi2lmp/test/phen3_cff97-class1.mdf new file mode 100644 index 0000000000..733a904d41 --- /dev/null +++ b/tools/msi2lmp/test/phen3_cff97-class1.mdf @@ -0,0 +1,57 @@ +!BIOSYM molecular_data 4 + +!DATE: Tue Jul 15 15:14:54 1997 INSIGHT generated molecular data file + +#topology + +@column 1 element +@column 2 atom_type cvff +@column 3 charge_group cvff +@column 4 isotope +@column 5 formal_charge +@column 6 charge cvff +@column 7 switching_atom cvff +@column 8 oop_flag cvff +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule PHE_CVFF + +PHEN_1:N N n+ pepN 0 0 -0.04500 1 0 8 1.0000 0.0000 CA HN1 HN2 HN3 +PHEN_1:HN1 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N +PHEN_1:HN2 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N +PHEN_1:HN3 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N +PHEN_1:CA C c pepN 0 0 -0.07800 0 0 8 1.0000 0.0000 N HA C CB +PHEN_1:HA H h pepN 0 0 0.05300 0 0 8 1.0000 0.0000 CA +PHEN_1:C C c- pepC 0 0 0.29740 1 1 8 1.0000 0.0000 CA O/1.5 OXT/1.5 +PHEN_1:OXT O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5 +PHEN_1:O O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5 +PHEN_1:CB C c meB 0 0 -0.10600 1 0 8 1.0000 0.0000 CA HB1 HB2 CG +PHEN_1:HB1 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB +PHEN_1:HB2 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB +PHEN_1:CG C cp arG 0 0 0.00000 1 1 8 1.0000 0.0000 CB CD1/1.5 CD2/1.5 +PHEN_1:CD1 C cp arD1 0 0 -0.13053 1 1 8 1.0000 0.0000 CG/1.5 HD1 CE1/1.5 +PHEN_1:HD1 H h arD1 0 0 0.13053 0 0 8 1.0000 0.0000 CD1 +PHEN_1:CE1 C cp arE1 0 0 -0.13053 1 1 8 1.0000 0.0000 CD1/1.5 HE1 CZ/1.5 +PHEN_1:HE1 H h arE1 0 0 0.13053 0 0 8 1.0000 0.0000 CE1 +PHEN_1:CZ C cp arZ 0 0 -0.13053 1 1 8 1.0000 0.0000 CE1/1.5 HZ CE2/1.5 +PHEN_1:HZ H h arZ 0 0 0.13053 0 0 8 1.0000 0.0000 CZ +PHEN_1:CE2 C cp arE2 0 0 -0.13053 1 1 8 1.0000 0.0000 CZ/1.5 HE2 CD2/1.5 +PHEN_1:HE2 H h arE2 0 0 0.13053 0 0 8 1.0000 0.0000 CE2 +PHEN_1:CD2 C cp arD2 0 0 -0.13053 1 1 8 1.0000 0.0000 CE2/1.5 HD2 CG/1.5 +PHEN_1:HD2 H h arD2 0 0 0.13053 0 0 8 1.0000 0.0000 CD2 + + +#atomset + + +@quartet torsion *:PHEN_1:chi1 +N CA CB CG + +@quartet torsion *:PHEN_1:chi2 +CA CB CG CD1 + +#end + diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data new file mode 100644 index 0000000000..f53733b241 --- /dev/null +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data @@ -0,0 +1,1450 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for PyAC_bulk-clayff + + 1280 atoms + 128 bonds + 0 angles + 0 dihedrals + 0 impropers + + 5 atom types + 1 bond types + + -10.320000000 10.320000000 xlo xhi + -17.931646038 17.931646038 ylo yhi + -9.196614681 9.196614681 zlo zhi + 0.225338675 -3.393877748 -0.363656523 xy xz yz + +Masses + + 1 26.981540 # ao + 2 28.085500 # st + 3 15.999400 # ob + 4 15.999400 # oh + 5 1.007970 # ho + +Pair Coeffs # lj/cut/coul/long + + 1 0.0000013297 4.2713219316 # ao + 2 0.0000018402 3.3019566252 # st + 3 0.1554164124 3.1655200879 # ob + 4 0.1554164124 3.1655200879 # oh + 5 0.0000000000 0.0000000000 # ho + +Bond Coeffs # harmonic + + 1 553.9350 1.0000 # oh-ho + +Atoms # full + + 1 1 1 1.575000 2.586827862 1.497292339 0.000000000 0 0 0 # ao + 2 1 2 2.100000 3.405022262 8.885904024 2.679766593 0 0 0 # st + 3 1 2 2.100000 3.441353082 2.867020152 2.686199476 0 0 0 # st + 4 1 3 -1.050000 3.155524937 -0.004862688 1.061430252 0 0 0 # ob + 5 1 3 -1.050000 3.594863921 2.739521172 1.064187192 0 0 0 # ob + 6 1 4 -0.950000 0.995124606 1.708058368 0.993425143 0 0 0 # oh + 7 1 3 -1.050000 -0.330143482 3.423343273 3.298245183 0 0 0 # ob + 8 1 3 -1.050000 3.142554965 1.402537899 3.293650032 0 0 0 # ob + 9 1 3 -1.050000 2.273933480 3.907815288 3.055632561 0 0 0 # ob + 10 1 5 0.425000 2.086674864 1.701199854 1.194847627 0 0 0 # ho + 11 1 1 1.575000 5.194995167 5.980203650 0.000000000 0 0 0 # ao + 12 1 2 2.100000 0.796854958 4.402992713 2.679766593 0 0 0 # st + 13 1 2 2.100000 0.889520539 7.349931463 2.686199476 0 0 0 # st + 14 1 3 -1.050000 0.603692394 4.478048622 1.061430252 0 0 0 # ob + 15 1 3 -1.050000 1.043031378 7.222432482 1.064187192 0 0 0 # ob + 16 1 4 -0.950000 3.603291911 6.190969679 0.993425143 0 0 0 # oh + 17 1 3 -1.050000 2.278023822 7.906254584 3.298245183 0 0 0 # ob + 18 1 3 -1.050000 0.590722422 5.885449210 3.293650032 0 0 0 # ob + 19 1 3 -1.050000 -0.277899062 8.390726598 3.055632561 0 0 0 # ob + 20 1 5 0.425000 4.694842168 6.184111165 1.194847627 0 0 0 # ho + 21 1 1 1.575000 2.629506747 7.468530282 0.000000000 0 0 0 # ao + 22 1 2 2.100000 1.811312347 0.079918597 -2.679766593 0 0 0 # st + 23 1 2 2.100000 1.774981527 6.098802469 -2.686199476 0 0 0 # st + 24 1 3 -1.050000 2.060809673 8.970685310 -1.061430252 0 0 0 # ob + 25 1 3 -1.050000 1.621470689 6.226301450 -1.064187192 0 0 0 # ob + 26 1 4 -0.950000 4.221210003 7.257764253 -0.993425143 0 0 0 # oh + 27 1 3 -1.050000 5.546478091 5.542479348 -3.298245183 0 0 0 # ob + 28 1 3 -1.050000 2.073779644 7.563284723 -3.293650032 0 0 0 # ob + 29 1 3 -1.050000 2.942401129 5.058007334 -3.055632561 0 0 0 # ob + 30 1 5 0.425000 3.129659745 7.264622768 -1.194847627 0 0 0 # ho + 31 1 1 1.575000 0.021339443 2.985618971 0.000000000 0 0 0 # ao + 32 1 2 2.100000 4.419479652 4.562829908 -2.679766593 0 0 0 # st + 33 1 2 2.100000 4.326814070 1.615891159 -2.686199476 0 0 0 # st + 34 1 3 -1.050000 4.612642215 4.487773999 -1.061430252 0 0 0 # ob + 35 1 3 -1.050000 4.173303231 1.743390139 -1.064187192 0 0 0 # ob + 36 1 4 -0.950000 1.613042699 2.774852942 -0.993425143 0 0 0 # oh + 37 1 3 -1.050000 2.938310787 1.059568038 -3.298245183 0 0 0 # ob + 38 1 3 -1.050000 4.625612187 3.080373412 -3.293650032 0 0 0 # ob + 39 1 3 -1.050000 5.494233672 0.575096023 -3.055632561 0 0 0 # ob + 40 1 5 0.425000 0.521492441 2.781711457 -1.194847627 0 0 0 # ho + 41 1 1 1.575000 7.746827709 1.497292339 0.000000000 0 0 0 # ao + 42 1 2 2.100000 -12.074977890 8.885904024 2.679766593 1 0 0 # st + 43 1 2 2.100000 -12.038647070 2.867020152 2.686199476 1 0 0 # st + 44 1 3 -1.050000 8.315524784 -0.004862688 1.061430252 0 0 0 # ob + 45 1 3 -1.050000 -11.885136232 2.739521172 1.064187192 1 0 0 # ob + 46 1 4 -0.950000 6.155124454 1.708058368 0.993425143 0 0 0 # oh + 47 1 3 -1.050000 4.829856365 3.423343273 3.298245183 0 0 0 # ob + 48 1 3 -1.050000 -12.337445188 1.402537899 3.293650032 1 0 0 # ob + 49 1 3 -1.050000 7.433933328 3.907815288 3.055632561 0 0 0 # ob + 50 1 5 0.425000 7.246674711 1.701199854 1.194847627 0 0 0 # ho + 51 1 1 1.575000 -10.285004986 5.980203650 0.000000000 1 0 0 # ao + 52 1 2 2.100000 5.956854805 4.402992713 2.679766593 0 0 0 # st + 53 1 2 2.100000 6.049520387 7.349931463 2.686199476 0 0 0 # st + 54 1 3 -1.050000 5.763692241 4.478048622 1.061430252 0 0 0 # ob + 55 1 3 -1.050000 6.203031225 7.222432482 1.064187192 0 0 0 # ob + 56 1 4 -0.950000 -11.876708242 6.190969679 0.993425143 1 0 0 # oh + 57 1 3 -1.050000 7.438023670 7.906254584 3.298245183 0 0 0 # ob + 58 1 3 -1.050000 5.750722269 5.885449210 3.293650032 0 0 0 # ob + 59 1 3 -1.050000 4.882100785 8.390726598 3.055632561 0 0 0 # ob + 60 1 5 0.425000 -10.785157984 6.184111165 1.194847627 1 0 0 # ho + 61 1 1 1.575000 7.789506595 7.468530282 0.000000000 0 0 0 # ao + 62 1 2 2.100000 6.971312194 0.079918597 -2.679766593 0 0 0 # st + 63 1 2 2.100000 6.934981375 6.098802469 -2.686199476 0 0 0 # st + 64 1 3 -1.050000 7.220809520 8.970685310 -1.061430252 0 0 0 # ob + 65 1 3 -1.050000 6.781470536 6.226301450 -1.064187192 0 0 0 # ob + 66 1 4 -0.950000 -11.258790149 7.257764253 -0.993425143 1 0 0 # oh + 67 1 3 -1.050000 -9.933522061 5.542479348 -3.298245183 1 0 0 # ob + 68 1 3 -1.050000 7.233779492 7.563284723 -3.293650032 0 0 0 # ob + 69 1 3 -1.050000 8.102400976 5.058007334 -3.055632561 0 0 0 # ob + 70 1 5 0.425000 8.289659593 7.264622768 -1.194847627 0 0 0 # ho + 71 1 1 1.575000 5.181339290 2.985618971 0.000000000 0 0 0 # ao + 72 1 2 2.100000 -11.060520501 4.562829908 -2.679766593 1 0 0 # st + 73 1 2 2.100000 -11.153186083 1.615891159 -2.686199476 1 0 0 # st + 74 1 3 -1.050000 -10.867357937 4.487773999 -1.061430252 1 0 0 # ob + 75 1 3 -1.050000 -11.306696921 1.743390139 -1.064187192 1 0 0 # ob + 76 1 4 -0.950000 6.773042546 2.774852942 -0.993425143 0 0 0 # oh + 77 1 3 -1.050000 8.098310634 1.059568038 -3.298245183 0 0 0 # ob + 78 1 3 -1.050000 -10.854387965 3.080373412 -3.293650032 1 0 0 # ob + 79 1 3 -1.050000 -9.985766481 0.575096023 -3.055632561 1 0 0 # ob + 80 1 5 0.425000 5.681492288 2.781711457 -1.194847627 0 0 0 # ho + 81 1 1 1.575000 -7.733172443 1.497292339 0.000000000 1 0 0 # ao + 82 1 2 2.100000 -6.914978043 8.885904024 2.679766593 1 0 0 # st + 83 1 2 2.100000 -6.878647223 2.867020152 2.686199476 1 0 0 # st + 84 1 3 -1.050000 -7.164475369 -0.004862688 1.061430252 1 0 0 # ob + 85 1 3 -1.050000 -6.725136384 2.739521172 1.064187192 1 0 0 # ob + 86 1 4 -0.950000 -9.324875699 1.708058368 0.993425143 1 0 0 # oh + 87 1 3 -1.050000 -10.650143787 3.423343273 3.298245183 1 0 0 # ob + 88 1 3 -1.050000 -7.177445340 1.402537899 3.293650032 1 0 0 # ob + 89 1 3 -1.050000 -8.046066825 3.907815288 3.055632561 1 0 0 # ob + 90 1 5 0.425000 -8.233325441 1.701199854 1.194847627 1 0 0 # ho + 91 1 1 1.575000 -5.125005139 5.980203650 0.000000000 1 0 0 # ao + 92 1 2 2.100000 -9.523145348 4.402992713 2.679766593 1 0 0 # st + 93 1 2 2.100000 -9.430479766 7.349931463 2.686199476 1 0 0 # st + 94 1 3 -1.050000 -9.716307911 4.478048622 1.061430252 1 0 0 # ob + 95 1 3 -1.050000 -9.276968927 7.222432482 1.064187192 1 0 0 # ob + 96 1 4 -0.950000 -6.716708394 6.190969679 0.993425143 1 0 0 # oh + 97 1 3 -1.050000 -8.041976483 7.906254584 3.298245183 1 0 0 # ob + 98 1 3 -1.050000 -9.729277883 5.885449210 3.293650032 1 0 0 # ob + 99 1 3 -1.050000 -10.597899368 8.390726598 3.055632561 1 0 0 # ob + 100 1 5 0.425000 -5.625158137 6.184111165 1.194847627 1 0 0 # ho + 101 1 1 1.575000 -7.690493558 7.468530282 0.000000000 1 0 0 # ao + 102 1 2 2.100000 -8.508687958 0.079918597 -2.679766593 1 0 0 # st + 103 1 2 2.100000 -8.545018778 6.098802469 -2.686199476 1 0 0 # st + 104 1 3 -1.050000 -8.259190633 8.970685310 -1.061430252 1 0 0 # ob + 105 1 3 -1.050000 -8.698529617 6.226301450 -1.064187192 1 0 0 # ob + 106 1 4 -0.950000 -6.098790302 7.257764253 -0.993425143 1 0 0 # oh + 107 1 3 -1.050000 -4.773522214 5.542479348 -3.298245183 1 0 0 # ob + 108 1 3 -1.050000 -8.246220661 7.563284723 -3.293650032 1 0 0 # ob + 109 1 3 -1.050000 -7.377599176 5.058007334 -3.055632561 1 0 0 # ob + 110 1 5 0.425000 -7.190340560 7.264622768 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1 5 0.425000 -0.465158289 6.184111165 1.194847627 1 0 0 # ho + 141 1 1 1.575000 -2.530493711 7.468530282 0.000000000 1 0 0 # ao + 142 1 2 2.100000 -3.348688111 0.079918597 -2.679766593 1 0 0 # st + 143 1 2 2.100000 -3.385018931 6.098802469 -2.686199476 1 0 0 # st + 144 1 3 -1.050000 -3.099190785 8.970685310 -1.061430252 1 0 0 # ob + 145 1 3 -1.050000 -3.538529769 6.226301450 -1.064187192 1 0 0 # ob + 146 1 4 -0.950000 -0.938790455 7.257764253 -0.993425143 1 0 0 # oh + 147 1 3 -1.050000 0.386477634 5.542479348 -3.298245183 1 0 0 # ob + 148 1 3 -1.050000 -3.086220813 7.563284723 -3.293650032 1 0 0 # ob + 149 1 3 -1.050000 -2.217599329 5.058007334 -3.055632561 1 0 0 # ob + 150 1 5 0.425000 -2.030340712 7.264622768 -1.194847627 1 0 0 # ho + 151 1 1 1.575000 -5.138661015 2.985618971 0.000000000 1 0 0 # ao + 152 1 2 2.100000 -0.740520806 4.562829908 -2.679766593 1 0 0 # st + 153 1 2 2.100000 -0.833186388 1.615891159 -2.686199476 1 0 0 # st + 154 1 3 -1.050000 -0.547358242 4.487773999 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2.330268242 12.873637909 3.055632561 0 0 0 # ob + 170 1 5 0.425000 2.143009626 10.667022476 1.194847627 0 0 0 # ho + 171 1 1 1.575000 5.251329928 14.946026272 0.000000000 0 0 0 # ao + 172 1 2 2.100000 0.853189719 13.368815335 2.679766593 0 0 0 # st + 173 1 2 2.100000 0.945855301 16.315754084 2.686199476 0 0 0 # st + 174 1 3 -1.050000 0.660027156 13.443871244 1.061430252 0 0 0 # ob + 175 1 3 -1.050000 1.099366140 16.188255104 1.064187192 0 0 0 # ob + 176 1 4 -0.950000 3.659626673 15.156792301 0.993425143 0 0 0 # oh + 177 1 3 -1.050000 2.334358584 16.872077205 3.298245183 0 0 0 # ob + 178 1 3 -1.050000 0.647057184 14.851271831 3.293650032 0 0 0 # ob + 179 1 3 -1.050000 -0.221564301 17.356549220 3.055632561 0 0 0 # ob + 180 1 5 0.425000 4.751176930 15.149933786 1.194847627 0 0 0 # ho + 181 1 1 1.575000 2.685841509 16.434352904 0.000000000 0 0 0 # ao + 182 1 2 2.100000 1.867647109 9.045741219 -2.679766593 0 0 0 # st + 183 1 2 2.100000 1.831316289 15.064625091 -2.686199476 0 0 0 # st + 184 1 3 -1.050000 1.891805759 -17.926784144 -1.061430252 0 1 0 # ob + 185 1 3 -1.050000 1.677805450 15.192124071 -1.064187192 0 0 0 # ob + 186 1 4 -0.950000 4.277544765 16.223586875 -0.993425143 0 0 0 # oh + 187 1 3 -1.050000 5.602812853 14.508301970 -3.298245183 0 0 0 # ob + 188 1 3 -1.050000 2.130114406 16.529107344 -3.293650032 0 0 0 # ob + 189 1 3 -1.050000 2.998735891 14.023829955 -3.055632561 0 0 0 # ob + 190 1 5 0.425000 3.185994507 16.230445389 -1.194847627 0 0 0 # ho + 191 1 1 1.575000 0.077674204 11.951441593 0.000000000 0 0 0 # ao + 192 1 2 2.100000 4.475814413 13.528652530 -2.679766593 0 0 0 # st + 193 1 2 2.100000 4.383148832 10.581713780 -2.686199476 0 0 0 # st + 194 1 3 -1.050000 4.668976977 13.453596621 -1.061430252 0 0 0 # ob + 195 1 3 -1.050000 4.229637993 10.709212761 -1.064187192 0 0 0 # ob + 196 1 4 -0.950000 1.669377460 11.740675564 -0.993425143 0 0 0 # oh + 197 1 3 -1.050000 2.994645549 10.025390659 -3.298245183 0 0 0 # ob + 198 1 3 -1.050000 4.681946949 12.046196033 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125 1 1246 1250 + 126 1 1256 1260 + 127 1 1266 1270 + 128 1 1276 1280 + diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 new file mode 100644 index 0000000000..c1ad8d0a1c --- /dev/null +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 @@ -0,0 +1,2728 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 97 + +1280 atoms +5 atom types +128 bonds +1 bond types + +-1.0320000000000000e+01 1.0320000000000000e+01 xlo xhi +-1.7931646038000000e+01 1.7931646038000000e+01 ylo yhi +-9.1966146809999998e+00 9.1966146809999998e+00 zlo zhi +2.2533867499999999e-01 -3.3938777480000000e+00 -3.6365652300000001e-01 xy xz yz + +Masses + +1 26.9815 +2 28.0855 +3 15.9994 +4 15.9994 +5 1.00797 + +Pair Coeffs # lj/cut/coul/long + +1 1.3297e-06 4.27132 +2 1.8402e-06 3.30196 +3 0.155416 3.16552 +4 0.155416 3.16552 +5 0 0 + +Bond Coeffs # harmonic + +1 553.935 1 + +Atoms # full + +1 1 1 1.5750000000000000e+00 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b/tools/msi2lmp/test/reference/benzene-class2a.data2 @@ -0,0 +1,192 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 11 + +12 atoms +2 atom types +12 bonds +2 bond types +18 angles +2 angle types +24 dihedrals +3 dihedral types +6 impropers +1 improper types + +-1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi +-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi +-1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi + +Masses + +1 1.00797 +2 12.0112 + +Pair Coeffs + +1 0.023 2.878 +2 0.068 3.915 + +Bond Coeffs + +1 1.0982 372.825 -803.453 894.317 +2 1.417 470.836 -627.618 1327.63 + +Angle Coeffs + +1 117.94 35.1558 -12.4682 0 +2 118.9 61.0226 -34.9931 0 + +BondBond Coeffs + +1 1.0795 1.0982 1.417 +2 68.2856 1.417 1.417 + +BondAngle Coeffs + +1 24.2183 20.0033 1.0982 1.417 +2 28.8708 28.8708 1.417 1.417 + +Dihedral Coeffs + +1 0 0 3.9661 0 0 0 +2 0 0 2.35 0 0 0 +3 8.3667 0 1.2 0 0 0 + +AngleAngleTorsion Coeffs + +1 -4.8141 117.94 118.9 +2 0.3598 117.94 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--git a/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data b/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data new file mode 100644 index 0000000000..e9eaa027ee --- /dev/null +++ b/tools/msi2lmp/test/reference/cnt-hexagonal-class1.data @@ -0,0 +1,7608 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for cnt-hexagonal-class1 + + 604 atoms + 906 bonds + 1812 angles + 3624 dihedrals + 604 impropers + + 1 atom types + 1 bond types + 1 angle types + 1 dihedral types + 1 improper types + + -3.253313541 9.759986459 xlo xhi + 0.000019848 11.269868235 ylo yhi + 0.021981185 52.620381185 zlo zhi + -6.506650000 0.000000000 0.000000000 xy xz yz + +Masses + + 1 12.011150 # cp + +Pair Coeffs # lj/cut/coul/long + + 1 0.1479999981 3.6170487995 # cp + +Bond Coeffs # harmonic + + 1 480.0000 1.3400 # cp-cp + +Angle Coeffs # harmonic + + 1 90.0000 120.0000 # cp-cp-cp + +Dihedral Coeffs # harmonic + + 1 3.0000 -1 2 # cp-cp-cp-cp + +Improper Coeffs # cvff + + 1 0.3700 -1 2 # cp-cp-cp-cp + 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52.620381185 zlo zhi + -6.506650000 0.000000000 0.000000000 xy xz yz + +Masses + + 1 12.011150 # c3a + +Pair Coeffs # lj/class2/coul/long + + 1 0.0680000000 3.9150000000 # c3a + +Bond Coeffs # class2 + + 1 1.4170 470.8361 -627.6179 1327.6345 # c3a-c3a + +Angle Coeffs # class2 + + 1 118.9000 61.0226 -34.9931 0.0000 # c3a-c3a-c3a + +Dihedral Coeffs # class2 + + 1 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000# c3a-c3a-c3a-c3a + +Improper Coeffs # class2 + + 1 7.1794 0.0000 # c3a-c3a-c3a-c3a + +BondBond Coeffs + + 1 68.2856 1.4170 1.4170 + +BondAngle Coeffs + + 1 28.8708 28.8708 1.4170 1.4170 + +AngleAngle Coeffs + + 1 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 + +AngleAngleTorsion Coeffs + + 1 0.0000 118.9000 118.9000 + +EndBondTorsion Coeffs + +1 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 + +MiddleBondTorsion Coeffs + + 1 27.5989 -2.3120 0.0000 1.4170 + +BondBond13 Coeffs + + 1 0.0000 1.4170 1.4170 + +AngleTorsion Coeffs + + 1 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 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1.206468378 10.013287508 3.737526081 0 0 0 # c3a + 31 1 1 0.000000 0.427196446 9.555721143 4.840583785 0 0 0 # c3a + 32 1 1 0.000000 3.050354070 10.463852676 5.305029134 0 0 0 # c3a + 33 1 1 0.000000 2.154976803 10.341659087 6.408086839 0 0 0 # c3a + 34 1 1 0.000000 2.649653682 10.430267551 7.743367218 0 0 0 # c3a + 35 1 1 0.000000 1.767532537 10.234068649 8.846424922 0 0 0 # c3a + 36 1 1 0.000000 -8.470484684 10.292926945 9.310870271 1 0 0 # c3a + 37 1 1 0.000000 3.653169092 10.451550141 10.413927975 0 0 0 # c3a + 38 1 1 0.000000 -8.862142089 10.383994167 11.749208354 1 0 0 # c3a + 39 1 1 0.000000 3.251405088 10.468116573 12.852266059 0 0 0 # c3a + 40 1 1 0.000000 -7.102593865 9.672015611 13.316711408 1 0 0 # c3a + 41 1 1 0.000000 -7.900564551 10.096131759 14.419769112 1 0 0 # c3a + 42 1 1 0.000000 -7.447372126 9.878937609 15.755049491 1 0 0 # c3a + 43 1 1 0.000000 -8.277835781 10.235254657 16.858107195 1 0 0 # c3a + 44 1 1 0.000000 -5.991418908 8.661101970 17.322552545 1 0 0 # c3a + 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9.498400457 24.637566794 1 0 0 # c3a + 75 1 1 0.000000 -7.625917619 9.971464358 25.740624499 1 0 0 # c3a + 76 1 1 0.000000 -5.592150357 8.082165673 26.205069848 1 0 0 # c3a + 77 1 1 0.000000 -6.120564537 8.815248326 27.308127552 1 0 0 # c3a + 78 1 1 0.000000 -5.809999836 8.420145504 28.643407931 1 0 0 # c3a + 79 1 1 0.000000 -6.397522717 9.106766641 29.746465635 1 0 0 # c3a + 80 1 1 0.000000 -1.441698304 4.487682507 0.138074625 0 0 0 # c3a + 81 1 1 0.000000 -1.535447819 4.981410876 1.473355003 0 0 0 # c3a + 82 1 1 0.000000 -1.330083323 4.101378407 2.576412708 0 0 0 # c3a + 83 1 1 0.000000 -1.417808139 6.875898754 3.040858057 0 0 0 # c3a + 84 1 1 0.000000 -1.567168263 5.984650598 4.143915761 0 0 0 # c3a + 85 1 1 0.000000 -1.504796242 6.483315220 5.479196140 0 0 0 # c3a + 86 1 1 0.000000 -1.579554475 5.582736001 6.582253845 0 0 0 # c3a + 87 1 1 0.000000 -0.811159799 8.250174552 7.046699194 0 0 0 # c3a + 88 1 1 0.000000 -1.226952159 7.447835200 8.149756898 0 0 0 # c3a + 89 1 1 0.000000 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10.383275098 31.488135695 0 0 0 # c3a + 148 1 1 0.000000 -7.900564551 10.096131759 31.952581044 1 0 0 # c3a + 149 1 1 0.000000 -8.763538353 10.364288319 33.055638748 1 0 0 # c3a + 150 1 1 0.000000 -8.277835781 10.235254657 34.390919127 1 0 0 # c3a + 151 1 1 0.000000 -9.160113449 10.430748491 35.493976832 1 0 0 # c3a + 152 1 1 0.000000 -6.620625899 9.309739222 35.958422181 1 0 0 # c3a + 153 1 1 0.000000 -7.359581645 9.829908548 37.061479885 1 0 0 # c3a + 154 1 1 0.000000 -6.936957973 9.557978583 38.396760264 1 0 0 # c3a + 155 1 1 0.000000 -7.716595350 10.014921997 39.499817968 1 0 0 # c3a + 156 1 1 0.000000 -5.643963744 8.168342179 39.964263318 1 0 0 # c3a + 157 1 1 0.000000 -6.187514431 8.890273182 41.067321022 1 0 0 # c3a + 158 1 1 0.000000 -5.868797323 8.501716778 42.402601401 1 0 0 # c3a + 159 1 1 0.000000 -6.470477346 9.175966637 43.505659105 1 0 0 # c3a + 160 1 1 0.000000 3.355815518 0.802857691 0.312241631 0 0 0 # c3a + 161 1 1 0.000000 0.680528117 1.543462929 0.776686980 0 0 0 # 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0.000000 1.026107644 9.924351024 31.255913020 0 0 0 # c3a + 192 1 1 0.000000 0.266544315 9.434764187 32.358970725 0 0 0 # c3a + 193 1 1 0.000000 2.849654452 10.451229051 32.823416074 0 0 0 # c3a + 194 1 1 0.000000 1.960135286 10.291894887 33.926473778 0 0 0 # c3a + 195 1 1 0.000000 2.450697997 10.401004464 35.261754157 0 0 0 # c3a + 196 1 1 0.000000 1.577501988 10.168280482 36.364811861 0 0 0 # c3a + 197 1 1 0.000000 -8.665365912 10.342535409 36.829257211 1 0 0 # c3a + 198 1 1 0.000000 3.452459449 10.464013360 37.932314915 0 0 0 # c3a + 199 1 1 0.000000 -9.060472560 10.417231446 39.267595294 1 0 0 # c3a + 200 1 1 0.000000 3.050354070 10.463852676 40.370652998 0 0 0 # c3a + 201 1 1 0.000000 -7.272830153 9.779063726 40.835098347 1 0 0 # c3a + 202 1 1 0.000000 -8.087752714 10.169618385 41.938156052 1 0 0 # c3a + 203 1 1 0.000000 -7.625917619 9.971464358 43.273436431 1 0 0 # c3a + 204 1 1 0.000000 -8.470484684 10.292926945 44.376494135 1 0 0 # c3a + 205 1 1 0.000000 -6.120564537 8.815248326 44.840939484 1 0 0 # c3a + 206 1 1 0.000000 -6.776209222 9.437150062 45.943997188 1 0 0 # c3a + 207 1 1 0.000000 -6.397522717 9.106766641 47.279277567 1 0 0 # c3a + 208 1 1 0.000000 -7.102593865 9.672015611 48.382335272 1 0 0 # c3a + 209 1 1 0.000000 -5.752912062 8.337368675 49.949838325 1 0 0 # c3a + 210 1 1 0.000000 -5.991418908 8.661101970 52.388176408 1 0 0 # c3a + 211 1 1 0.000000 4.739140381 1.035819433 0.080018956 0 0 0 # c3a + 212 1 1 0.000000 5.569318998 1.392800086 1.183076660 0 0 0 # c3a + 213 1 1 0.000000 2.853503826 0.818337941 1.647522009 0 0 0 # c3a + 214 1 1 0.000000 3.757127882 0.828099478 2.750579714 0 0 0 # c3a + 215 1 1 0.000000 3.255267830 0.801771509 4.085860093 0 0 0 # c3a + 216 1 1 0.000000 4.154953135 0.886612984 5.188917797 0 0 0 # c3a + 217 1 1 0.000000 1.393937470 1.173756323 5.653363146 0 0 0 # c3a + 218 1 1 0.000000 2.256911271 0.905599763 6.756420851 0 0 0 # c3a + 219 1 1 0.000000 1.771208700 1.034633426 8.091701229 0 0 0 # c3a + 220 1 1 0.000000 2.653486367 0.839139591 9.194758934 0 0 0 # c3a + 221 1 1 0.000000 0.113998817 1.960148860 9.659204283 0 0 0 # c3a + 222 1 1 0.000000 0.852954563 1.439979535 10.762261987 0 0 0 # c3a + 223 1 1 0.000000 0.430330891 1.711909499 12.097542366 0 0 0 # c3a + 224 1 1 0.000000 1.209968268 1.254966086 13.200600071 0 0 0 # c3a + 225 1 1 0.000000 -0.862663338 3.101545903 13.665045420 0 0 0 # c3a + 226 1 1 0.000000 -0.319112651 2.379614901 14.768103124 0 0 0 # c3a + 227 1 1 0.000000 -0.637829759 2.768171305 16.103383503 0 0 0 # c3a + 228 1 1 0.000000 -0.036149736 2.093921445 17.206441207 0 0 0 # c3a + 229 1 1 0.000000 -1.441698304 4.487682507 17.670886556 0 0 0 # c3a + 230 1 1 0.000000 -1.146062526 3.633732152 18.773944261 0 0 0 # c3a + 231 1 1 0.000000 -1.330083323 4.101378407 20.109224640 0 0 0 # c3a + 232 1 1 0.000000 -0.964486105 3.274958178 21.212282344 0 0 0 # c3a + 233 1 1 0.000000 -1.567168263 5.984650598 21.676727693 0 0 0 # c3a + 234 1 1 0.000000 -1.548007363 5.081176978 22.779785398 0 0 0 # c3a + 235 1 1 0.000000 -1.579554475 5.582736001 24.115065776 0 0 0 # c3a + 236 1 1 0.000000 -1.485358670 4.683981934 25.218123481 0 0 0 # c3a + 237 1 1 0.000000 -1.226952159 7.447835200 25.682568830 0 0 0 # c3a + 238 1 1 0.000000 -1.486117180 6.582118610 26.785626534 0 0 0 # c3a + 239 1 1 0.000000 -1.362142989 7.069137166 28.120906913 0 0 0 # c3a + 240 1 1 0.000000 -1.548448408 6.184873623 29.223964618 0 0 0 # c3a + 241 1 1 0.000000 -0.453916653 8.735884998 29.688409967 0 0 0 # c3a + 242 1 1 0.000000 -0.966370893 7.991558205 30.791467671 0 0 0 # c3a + 243 1 1 0.000000 -0.698851958 8.416987745 32.126748050 0 0 0 # c3a + 244 1 1 0.000000 -1.147660519 7.632639227 33.229805754 0 0 0 # c3a + 245 1 1 0.000000 0.677258967 9.724367620 33.694251104 0 0 0 # c3a + 246 1 1 0.000000 -0.038978723 9.173336501 34.797308808 0 0 0 # c3a + 247 1 1 0.000000 0.346241223 9.496078297 36.132589187 0 0 0 # c3a + 248 1 1 0.000000 -0.321713217 8.887416988 37.235646891 0 0 0 # c3a + 249 1 1 0.000000 2.057297196 10.317790455 37.700092240 0 0 0 # c3a + 250 1 1 0.000000 1.206468378 10.013287508 38.803149945 0 0 0 # c3a + 251 1 1 0.000000 1.672175066 10.202163009 40.138430324 0 0 0 # c3a + 252 1 1 0.000000 0.849602653 9.827988788 41.241488028 0 0 0 # c3a + 253 1 1 0.000000 3.552879098 10.458825742 41.705933377 0 0 0 # c3a + 254 1 1 0.000000 2.649653682 10.430267551 42.808991081 0 0 0 # c3a + 255 1 1 0.000000 3.150857400 10.467030392 44.144271460 0 0 0 # c3a + 256 1 1 0.000000 2.253131828 10.363490451 45.247329165 0 0 0 # c3a + 257 1 1 0.000000 -7.993776392 10.133848731 45.711774514 1 0 0 # c3a + 258 1 1 0.000000 -8.862142089 10.383994167 46.814832218 1 0 0 # c3a + 259 1 1 0.000000 -8.373860250 10.265092864 48.150112597 1 0 0 # c3a + 260 1 1 0.000000 -9.260013979 10.442189707 49.253170301 1 0 0 # c3a + 261 1 1 0.000000 -6.697754833 9.374253909 49.717615651 1 0 0 # c3a + 262 1 1 0.000000 -7.447372126 9.878937609 50.820673355 1 0 0 # c3a + 263 1 1 0.000000 -7.019182756 9.615858652 52.155953734 1 0 0 # c3a + 264 1 1 0.000000 6.689993630 2.236569732 0.950853986 0 0 0 # c3a + 265 1 1 0.000000 7.262546475 2.935722764 2.053911690 0 0 0 # c3a + 266 1 1 0.000000 5.116300301 1.175243807 2.518357039 0 0 0 # c3a + 267 1 1 0.000000 5.913931773 1.599997569 3.621414743 0 0 0 # c3a + 268 1 1 0.000000 5.480565274 1.345537058 4.956695122 0 0 0 # c3a + 269 1 1 0.000000 6.240128603 1.835123895 6.059752827 0 0 0 # c3a + 270 1 1 0.000000 3.657018466 0.818659032 6.524198176 0 0 0 # c3a + 271 1 1 0.000000 4.546537632 0.977993195 7.627255880 0 0 0 # c3a + 272 1 1 0.000000 4.055974921 0.868883618 8.962536259 0 0 0 # c3a + 273 1 1 0.000000 4.929170930 1.101607601 10.065593964 0 0 0 # c3a + 274 1 1 0.000000 2.158738830 0.927352673 10.530039313 0 0 0 # c3a + 275 1 1 0.000000 3.054213469 0.805874722 11.633097017 0 0 0 # c3a + 276 1 1 0.000000 2.553845478 0.852656636 12.968377396 0 0 0 # c3a + 277 1 1 0.000000 3.456318848 0.806035406 14.071435100 0 0 0 # c3a + 278 1 1 0.000000 0.766203071 1.490824356 14.535880449 0 0 0 # c3a + 279 1 1 0.000000 1.581125632 1.100269697 15.638938154 0 0 0 # c3a + 280 1 1 0.000000 1.119290537 1.298423724 16.974218533 0 0 0 # c3a + 281 1 1 0.000000 1.963857602 0.976961137 18.077276237 0 0 0 # c3a + 282 1 1 0.000000 -0.386062545 2.454639756 18.541721586 0 0 0 # c3a + 283 1 1 0.000000 0.269582140 1.832738021 19.644779291 0 0 0 # c3a + 284 1 1 0.000000 -0.109104364 2.163121441 20.980059669 0 0 0 # c3a + 285 1 1 0.000000 0.595966783 1.597872471 22.083117374 0 0 0 # c3a + 286 1 1 0.000000 -1.186743111 3.725689247 22.547562723 0 0 0 # c3a + 287 1 1 0.000000 -0.753715020 2.932519407 23.650620427 0 0 0 # c3a + 288 1 1 0.000000 -1.012669830 3.363215449 24.985900806 0 0 0 # c3a + 289 1 1 0.000000 -0.515208174 2.608786113 26.088958511 0 0 0 # c3a + 290 1 1 0.000000 -1.558488680 5.181182774 26.553403860 0 0 0 # c3a + 291 1 1 0.000000 -1.389909970 4.293369201 27.656461564 0 0 0 # c3a + 292 1 1 0.000000 -1.504116692 4.782770364 28.991741943 0 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0.509374944 9.613666909 43.679826111 0 0 0 # c3a + 308 1 1 0.000000 0.937353920 9.877087996 45.015106490 0 0 0 # c3a + 309 1 1 0.000000 0.188140218 9.371805352 46.118164194 0 0 0 # c3a + 310 1 1 0.000000 2.749545036 10.441788605 46.582609544 0 0 0 # c3a + 311 1 1 0.000000 1.863533128 10.263983591 47.685667248 0 0 0 # c3a + 312 1 1 0.000000 2.351719783 10.383275098 49.020947627 0 0 0 # c3a + 313 1 1 0.000000 1.483554284 10.132435732 50.124005331 0 0 0 # c3a + 314 1 1 0.000000 -8.763538353 10.364288319 50.588450680 1 0 0 # c3a + 315 1 1 0.000000 3.351953611 10.467110751 51.691508385 0 0 0 # c3a + 316 1 1 0.000000 -5.020509902 4.687769472 0.486408636 1 0 0 # c3a + 317 1 1 0.000000 -5.144484093 4.200750916 1.821689015 1 0 0 # c3a + 318 1 1 0.000000 -4.958178674 5.085014459 2.924746720 1 0 0 # c3a + 319 1 1 0.000000 6.960589571 2.534003084 3.389192069 0 0 0 # c3a + 320 1 1 0.000000 7.473043811 3.278329877 4.492249773 0 0 0 # c3a + 321 1 1 0.000000 7.205524876 2.852900337 5.827530152 0 0 0 # c3a + 322 1 1 0.000000 7.654333437 3.637248855 6.930587856 0 0 0 # c3a + 323 1 1 0.000000 5.829413951 1.545520462 7.395033206 0 0 0 # c3a + 324 1 1 0.000000 6.545651641 2.096551581 8.498090910 0 0 0 # c3a + 325 1 1 0.000000 6.160431695 1.773809785 9.833371289 0 0 0 # c3a + 326 1 1 0.000000 6.828386135 2.382471094 10.936428993 0 0 0 # c3a + 327 1 1 0.000000 4.449375722 0.952097627 11.400874342 0 0 0 # c3a + 328 1 1 0.000000 5.300204540 1.256600574 12.503932047 0 0 0 # c3a + 329 1 1 0.000000 4.834497852 1.067725073 13.839212426 0 0 0 # c3a + 330 1 1 0.000000 5.657070265 1.441899295 14.942270130 0 0 0 # c3a + 331 1 1 0.000000 2.953793820 0.811062340 15.406715479 0 0 0 # c3a + 332 1 1 0.000000 3.857019236 0.839620532 16.509773184 0 0 0 # c3a + 333 1 1 0.000000 3.355815518 0.802857691 17.845053562 0 0 0 # c3a + 334 1 1 0.000000 4.253541090 0.906397631 18.948111267 0 0 0 # c3a + 335 1 1 0.000000 1.487149310 1.136039351 19.412556616 0 0 0 # c3a + 336 1 1 0.000000 2.355515007 0.885893915 20.515614320 0 0 0 # c3a + 337 1 1 0.000000 1.867233168 1.004795218 21.850894699 0 0 0 # c3a + 338 1 1 0.000000 2.753386897 0.827698375 22.953952404 0 0 0 # c3a + 339 1 1 0.000000 0.191127751 1.895634174 23.418397753 0 0 0 # c3a + 340 1 1 0.000000 0.940745044 1.390950474 24.521455457 0 0 0 # c3a + 341 1 1 0.000000 0.512555674 1.654029430 25.856735836 0 0 0 # c3a + 342 1 1 0.000000 1.301530456 1.213404289 26.959793540 0 0 0 # c3a + 343 1 1 0.000000 -0.809068370 3.016465961 27.424238889 0 0 0 # c3a + 344 1 1 0.000000 -0.250616448 2.305999091 28.527296594 0 0 0 # c3a + 345 1 1 0.000000 -0.577348008 2.687840893 29.862576973 0 0 0 # c3a + 346 1 1 0.000000 0.038228722 2.026254155 30.965634677 0 0 0 # c3a + 347 1 1 0.000000 -1.416814858 4.390256477 31.430080026 0 0 0 # c3a + 348 1 1 0.000000 -1.103477693 3.542641267 32.533137731 0 0 0 # c3a + 349 1 1 0.000000 -1.297187460 4.006357991 33.868418109 0 0 0 # c3a + 350 1 1 0.000000 -0.914476725 3.187722409 34.971475814 0 0 0 # c3a + 351 1 1 0.000000 -1.573400210 5.884290347 35.435921163 0 0 0 # c3a + 352 1 1 0.000000 -1.535447819 4.981410876 36.538978867 0 0 0 # c3a + 353 1 1 0.000000 -1.577422411 5.482205053 37.874259246 0 0 0 # c3a + 354 1 1 0.000000 -1.464549539 4.585605121 38.977316951 0 0 0 # c3a + 355 1 1 0.000000 -1.263697460 7.354236054 39.441762300 0 0 0 # c3a + 356 1 1 0.000000 -1.504796242 6.483315220 40.544820004 0 0 0 # c3a + 357 1 1 0.000000 -1.390980694 6.972807502 41.880100383 0 0 0 # c3a + 358 1 1 0.000000 -1.558849796 6.084859482 42.983158087 0 0 0 # c3a + 359 1 1 0.000000 -0.517625520 8.658089127 43.447603437 0 0 0 # c3a + 360 1 1 0.000000 -1.014484066 7.903262454 44.550661141 0 0 0 # c3a + 361 1 1 0.000000 -0.755873557 8.334165318 45.885941520 0 0 0 # c3a + 362 1 1 0.000000 -1.188267597 7.540649649 46.988999224 0 0 0 # c3a + 363 1 1 0.000000 0.592741145 9.669890513 47.453444573 0 0 0 # c3a + 364 1 1 0.000000 -0.111878022 9.104078220 48.556502278 0 0 0 # c3a + 365 1 1 0.000000 0.266544315 9.434764187 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-5.088818943 4.393989328 11.807264023 1 0 0 # c3a + 381 1 1 0.000000 6.471327287 2.028824868 12.271709372 0 0 0 # c3a + 382 1 1 0.000000 7.086375071 2.690903373 13.374767076 0 0 0 # c3a + 383 1 1 0.000000 6.759948789 2.308800565 14.710047455 0 0 0 # c3a + 384 1 1 0.000000 7.317832717 3.019713530 15.813105160 0 0 0 # c3a + 385 1 1 0.000000 5.208675598 1.214965613 16.277550509 0 0 0 # c3a + 386 1 1 0.000000 5.997297974 1.656221173 17.380608213 0 0 0 # c3a + 387 1 1 0.000000 5.569318998 1.392800086 18.715888592 0 0 0 # c3a + 388 1 1 0.000000 6.318532700 1.898082730 19.818946296 0 0 0 # c3a + 389 1 1 0.000000 3.757127882 0.828099478 20.283391646 0 0 0 # c3a + 390 1 1 0.000000 4.643139790 1.005904491 21.386449350 0 0 0 # c3a + 391 1 1 0.000000 4.154953135 0.886612984 22.721729729 0 0 0 # c3a + 392 1 1 0.000000 5.023118634 1.137452350 23.824787433 0 0 0 # c3a + 393 1 1 0.000000 2.256911271 0.905599763 24.289232782 0 0 0 # c3a + 394 1 1 0.000000 3.154719307 0.802777331 25.392290487 0 0 0 # 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0.000000 0.269582140 1.832738021 37.177591222 0 0 0 # c3a + 454 1 1 0.000000 1.029536513 1.343758395 38.280648927 0 0 0 # c3a + 455 1 1 0.000000 0.595966783 1.597872471 39.615929306 0 0 0 # c3a + 456 1 1 0.000000 1.393937470 1.173756323 40.718987010 0 0 0 # c3a + 457 1 1 0.000000 -0.753715020 2.932519407 41.183432359 0 0 0 # c3a + 458 1 1 0.000000 -0.180603584 2.233824191 42.286490064 0 0 0 # c3a + 459 1 1 0.000000 -0.515208174 2.608786113 43.621770442 0 0 0 # c3a + 460 1 1 0.000000 0.113998817 1.960148860 44.724828147 0 0 0 # c3a + 461 1 1 0.000000 -1.389909970 4.293369201 45.189273496 0 0 0 # c3a + 462 1 1 0.000000 -1.059007045 3.452456021 46.292331200 0 0 0 # c3a + 463 1 1 0.000000 -1.262321934 3.912042497 47.627611579 0 0 0 # c3a + 464 1 1 0.000000 -0.862663338 3.101545903 48.730669284 0 0 0 # c3a + 465 1 1 0.000000 -1.577542939 5.783822167 49.195114633 0 0 0 # c3a + 466 1 1 0.000000 -1.520815484 4.881927651 50.298172337 0 0 0 # c3a + 467 1 1 0.000000 -1.573199388 5.381740217 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7.357845585 21.328393681 1 0 0 # c3a + 512 1 1 0.000000 -4.929084143 5.486065915 22.895896735 1 0 0 # c3a + 513 1 1 0.000000 -4.985811598 6.387960431 23.998954439 1 0 0 # c3a + 514 1 1 0.000000 -4.933427694 5.888147866 25.334234818 1 0 0 # c3a + 515 1 1 0.000000 -5.064928778 6.782205575 26.437292522 1 0 0 # c3a + 516 1 1 0.000000 -5.208139486 4.009995357 26.901737872 1 0 0 # c3a + 517 1 1 0.000000 -4.985211301 4.885743464 28.004795576 1 0 0 # c3a + 518 1 1 0.000000 -5.088818943 4.393989328 29.340075955 1 0 0 # c3a + 519 1 1 0.000000 -4.939458819 5.285237484 30.443133659 1 0 0 # c3a + 520 1 1 0.000000 7.086375071 2.690903373 30.907579008 0 0 0 # c3a + 521 1 1 0.000000 7.567422862 3.455903206 32.010636713 0 0 0 # c3a + 522 1 1 0.000000 7.317832717 3.019713530 33.345917092 0 0 0 # c3a + 523 1 1 0.000000 -5.279674923 3.822052882 34.448974796 1 0 0 # c3a + 524 1 1 0.000000 5.997297974 1.656221173 34.913420145 0 0 0 # c3a + 525 1 1 0.000000 6.689993630 2.236569732 36.016477849 0 0 0 # c3a + 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50.936784692 0 0 0 # c3a + 541 1 1 0.000000 1.119290537 1.298423724 52.039842397 0 0 0 # c3a + 542 1 1 0.000000 -5.403149389 7.727246815 23.766731765 1 0 0 # c3a + 543 1 1 0.000000 -4.971179263 6.288477206 27.772572901 1 0 0 # c3a + 544 1 1 0.000000 -5.176543759 7.168509675 28.875630606 1 0 0 # c3a + 545 1 1 0.000000 -5.042077543 6.684282961 30.210910985 1 0 0 # c3a + 546 1 1 0.000000 -5.319883971 7.544198835 31.313968689 1 0 0 # c3a + 547 1 1 0.000000 -5.001830840 4.786572863 31.778414038 1 0 0 # c3a + 548 1 1 0.000000 -4.927072607 5.687152081 32.881471742 1 0 0 # c3a + 549 1 1 0.000000 -4.947777286 5.185028600 34.216752121 1 0 0 # c3a + 550 1 1 0.000000 -4.948138402 6.088705308 35.319809826 1 0 0 # c3a + 551 1 1 0.000000 7.521156984 3.366625629 35.784255175 0 0 0 # c3a + 552 1 1 0.000000 -5.144484093 4.200750916 36.887312879 1 0 0 # c3a + 553 1 1 0.000000 -5.318359485 3.729238433 38.222593258 1 0 0 # c3a + 554 1 1 0.000000 -5.041240403 4.589376060 39.325650962 1 0 0 # c3a + 555 1 1 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@@ -0,0 +1,4727 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for crambin-class1 + + 642 atoms + 652 bonds + 1181 angles + 1741 dihedrals + 123 impropers + + 19 atom types + 39 bond types + 92 angle types + 154 dihedral types + 14 improper types + + -4.516462326 24.921899796 xlo xhi + -1.933422685 22.266929626 ylo yhi + -7.921999931 21.079420090 zlo zhi + +Masses + + 1 14.006700 # n4 + 2 1.007970 # hn + 3 12.011150 # ca + 4 1.007970 # h + 5 12.011150 # c' + 6 15.999400 # o' + 7 12.011150 # c1 + 8 15.999400 # oh + 9 1.007970 # ho + 10 12.011150 # c3 + 11 14.006700 # n + 12 12.011150 # c2 + 13 32.064000 # s1 + 14 12.011150 # cr + 15 14.006700 # n2 + 16 12.011150 # cp + 17 12.011150 # cg + 18 12.011150 # c- + 19 15.999400 # o- + +Pair Coeffs # lj/cut/coul/long + + 1 0.1669999743 3.5012320066 # n4 + 2 0.0000000000 0.0000000000 # hn + 3 0.0389999952 3.8754094636 # ca + 4 0.0380000011 2.4499714540 # h + 5 0.1479999981 3.6170487995 # c' + 6 0.2280000124 2.8597848722 # o' + 7 0.0389999952 3.8754094636 # c1 + 8 0.2280000124 2.8597848722 # oh + 9 0.0000000000 0.0000000000 # ho + 10 0.0389999952 3.8754094636 # c3 + 11 0.1669999743 3.5012320066 # n + 12 0.0389999952 3.8754094636 # c2 + 13 0.0429759086 3.3677544003 # s1 + 14 0.1479999981 3.6170487995 # cr + 15 0.1669999743 3.5012320066 # n2 + 16 0.1479999981 3.6170487995 # cp + 17 0.0389999952 3.8754094636 # cg + 18 0.1479999981 3.6170487995 # c- + 19 0.2280000124 2.8597848722 # o- + +Bond Coeffs # harmonic + + 1 356.5988 1.4700 # n4-ca + 2 457.4592 1.0260 # n4-hn + 3 283.0924 1.5200 # ca-c' + 4 322.7158 1.5260 # ca-c1 + 5 340.6175 1.1050 # ca-h + 6 615.3220 1.2300 # c'-o' + 7 388.0000 1.3200 # c'-n + 8 322.7158 1.5260 # c1-c3 + 9 384.0000 1.4200 # c1-oh + 10 340.6175 1.1050 # h-c1 + 11 540.6336 0.9600 # oh-ho + 12 340.6175 1.1050 # h-c3 + 13 377.5752 1.4600 # ca-n + 14 483.4512 1.0260 # hn-n + 15 322.7158 1.5260 # ca-c2 + 16 228.0000 1.8000 # c2-s1 + 17 340.6175 1.1050 # h-c2 + 18 180.0000 2.0000 # s1-s1 + 19 377.5752 1.4600 # n-c2 + 20 322.7158 1.5260 # c2-c2 + 21 384.0000 1.4200 # oh-c2 + 22 322.7158 1.5260 # c1-c2 + 23 322.7158 1.5260 # c3-c2 + 24 322.7158 1.5260 # ca-c3 + 25 388.0000 1.3200 # n-cr + 26 388.0000 1.3200 # cr-n2 + 27 457.4592 1.0260 # hn-n2 + 28 283.0924 1.5200 # c'-c2 + 29 388.0000 1.3200 # c'-n2 + 30 283.0924 1.5100 # c2-cp + 31 480.0000 1.3400 # cp-cp + 32 363.4164 1.0800 # h-cp + 33 377.5752 1.4600 # n-cg + 34 283.0924 1.5200 # c'-cg + 35 340.6175 1.1050 # h-cg + 36 400.0000 1.3700 # c'-oh + 37 384.0000 1.3700 # oh-cp + 38 283.0924 1.5200 # ca-c- + 39 540.0000 1.2500 # c--o- + +Angle Coeffs # harmonic + + 1 41.6000 110.0000 # hn-n4-ca + 2 36.0000 105.5000 # hn-n4-hn + 3 46.6000 110.5000 # c'-ca-c1 + 4 50.0000 109.5000 # n4-ca-c' + 5 45.0000 109.5000 # h-ca-c' + 6 50.0000 109.5000 # n4-ca-c1 + 7 44.4000 110.0000 # h-ca-c1 + 8 57.3000 109.5000 # n4-ca-h + 9 68.0000 120.0000 # ca-c'-o' + 10 68.0000 120.0000 # o'-c'-n + 11 53.5000 114.1000 # ca-c'-n + 12 70.0000 109.5000 # oh-c1-c3 + 13 46.6000 110.5000 # ca-c1-c3 + 14 44.4000 110.0000 # h-c1-c3 + 15 70.0000 109.5000 # ca-c1-oh + 16 57.0000 109.5000 # h-c1-oh + 17 44.4000 110.0000 # ca-c1-h + 18 58.5000 106.0000 # c1-oh-ho + 19 44.4000 110.0000 # h-c3-c1 + 20 39.5000 106.4000 # h-c3-h + 21 111.0000 118.0000 # ca-n-c' + 22 35.0000 122.0000 # hn-n-ca + 23 37.5000 115.0000 # hn-n-c' + 24 50.0000 109.5000 # c'-ca-n + 25 50.0000 109.5000 # c1-ca-n + 26 51.5000 109.5000 # h-ca-n + 27 46.6000 110.5000 # c'-ca-c2 + 28 50.0000 109.5000 # n-ca-c2 + 29 44.4000 110.0000 # h-ca-c2 + 30 62.0000 109.0000 # ca-c2-s1 + 31 45.0000 109.0000 # h-c2-s1 + 32 44.4000 110.0000 # ca-c2-h + 33 39.5000 106.4000 # h-c2-h + 34 75.0000 109.5000 # c2-s1-s1 + 35 37.0000 120.0000 # ca-n-c2 + 36 111.0000 118.0000 # c'-n-c2 + 37 50.0000 109.5000 # n-c2-c2 + 38 51.5000 109.5000 # h-c2-n + 39 44.4000 110.0000 # h-c2-c2 + 40 46.6000 110.5000 # ca-c2-c2 + 41 46.6000 110.5000 # c2-c2-c2 + 42 70.0000 109.5000 # ca-c2-oh + 43 57.0000 109.5000 # h-c2-oh + 44 58.5000 106.0000 # ho-oh-c2 + 45 46.6000 110.5000 # c3-c1-c2 + 46 46.6000 110.5000 # ca-c1-c2 + 47 44.4000 110.0000 # h-c1-c2 + 48 46.6000 110.5000 # c1-c2-c3 + 49 44.4000 110.0000 # h-c2-c3 + 50 44.4000 110.0000 # h-c2-c1 + 51 44.4000 110.0000 # h-c3-c2 + 52 46.6000 110.5000 # c3-c1-c3 + 53 46.6000 110.5000 # c'-ca-c3 + 54 50.0000 109.5000 # c3-ca-n + 55 44.4000 110.0000 # h-ca-c3 + 56 44.4000 110.0000 # ca-c3-h + 57 111.0000 118.0000 # c2-n-cr + 58 102.0000 120.0000 # n2-cr-n2 + 59 102.0000 120.0000 # n-cr-n2 + 60 37.5000 115.0000 # hn-n2-cr + 61 33.0000 125.0000 # hn-n2-hn + 62 46.6000 110.5000 # ca-c2-c' + 63 45.0000 109.5000 # h-c2-c' + 64 68.0000 120.0000 # o'-c'-n2 + 65 68.0000 120.0000 # o'-c'-c2 + 66 53.5000 114.1000 # c2-c'-n2 + 67 37.5000 115.0000 # hn-n2-c' + 68 46.6000 110.5000 # ca-c2-cp + 69 44.4000 110.0000 # h-c2-cp + 70 90.0000 120.0000 # cp-cp-cp + 71 44.2000 120.0000 # c2-cp-cp + 72 37.0000 120.0000 # h-cp-cp + 73 46.6000 110.5000 # ca-c2-c1 + 74 111.0000 118.0000 # c'-n-cg + 75 35.0000 122.0000 # hn-n-cg + 76 50.0000 109.5000 # c'-cg-n + 77 45.0000 109.5000 # h-cg-c' + 78 51.5000 109.5000 # h-cg-n + 79 39.5000 106.4000 # h-cg-h + 80 68.0000 120.0000 # o'-c'-cg + 81 53.5000 114.1000 # n-c'-cg + 82 46.6000 110.5000 # c'-c2-c2 + 83 145.0000 123.0000 # o'-c'-oh + 84 122.8000 110.0000 # oh-c'-c2 + 85 50.0000 112.0000 # c'-oh-ho + 86 60.0000 120.0000 # oh-cp-cp + 87 50.0000 109.0000 # ho-oh-cp + 88 46.6000 110.5000 # c2-ca-c- + 89 50.0000 109.5000 # n-ca-c- + 90 45.0000 109.5000 # h-ca-c- + 91 145.0000 123.0000 # o--c--o- + 92 68.0000 120.0000 # ca-c--o- + +Dihedral Coeffs # harmonic + + 1 0.0889 1 3 # hn-n4-ca-c' + 2 0.0889 1 3 # hn-n4-ca-c1 + 3 0.0889 1 3 # hn-n4-ca-h + 4 0.0000 1 0 # c1-ca-c'-o' + 5 0.0000 1 0 # c1-ca-c'-n + 6 0.0000 1 0 # n4-ca-c'-o' + 7 0.0000 1 0 # n4-ca-c'-n + 8 0.0000 1 0 # h-ca-c'-o' + 9 0.0000 1 0 # h-ca-c'-n + 10 0.1581 1 3 # c'-ca-c1-c3 + 11 0.1581 1 3 # c'-ca-c1-oh + 12 0.1581 1 3 # c'-ca-c1-h + 13 0.1581 1 3 # n4-ca-c1-c3 + 14 0.1581 1 3 # n4-ca-c1-oh + 15 0.1581 1 3 # n4-ca-c1-h + 16 0.1581 1 3 # h-ca-c1-c3 + 17 0.1581 1 3 # h-ca-c1-oh + 18 0.1581 1 3 # h-ca-c1-h + 19 3.8000 -1 2 # o'-c'-n-ca + 20 1.8000 -1 2 # o'-c'-n-hn + 21 3.2000 -1 2 # ca-c'-n-ca + 22 1.2000 -1 2 # ca-c'-n-hn + 23 0.1581 1 3 # oh-c1-c3-h + 24 0.1581 1 3 # ca-c1-c3-h + 25 0.1581 1 3 # h-c1-c3-h + 26 0.1300 1 3 # c3-c1-oh-ho + 27 0.1300 1 3 # ca-c1-oh-ho + 28 0.1300 1 3 # h-c1-oh-ho + 29 0.0000 1 0 # c'-ca-n-c' + 30 0.0000 1 0 # c1-ca-n-c' + 31 0.0000 1 0 # h-ca-n-c' + 32 0.0000 1 0 # c'-ca-n-hn + 33 0.0000 1 0 # c1-ca-n-hn + 34 0.0000 1 0 # h-ca-n-hn + 35 0.0000 1 0 # n-ca-c'-o' + 36 0.0000 1 0 # n-ca-c'-n + 37 0.1581 1 3 # n-ca-c1-c3 + 38 0.1581 1 3 # n-ca-c1-oh + 39 0.1581 1 3 # n-ca-c1-h + 40 0.0000 1 0 # c2-ca-n-c' + 41 0.0000 1 0 # c2-ca-n-hn + 42 0.0000 1 0 # c2-ca-c'-o' + 43 0.0000 1 0 # c2-ca-c'-n + 44 0.1581 1 3 # c'-ca-c2-s1 + 45 0.1581 1 3 # c'-ca-c2-h + 46 0.1581 1 3 # n-ca-c2-s1 + 47 0.1581 1 3 # n-ca-c2-h + 48 0.1581 1 3 # h-ca-c2-s1 + 49 0.1581 1 3 # h-ca-c2-h + 50 0.1400 1 3 # ca-c2-s1-s1 + 51 0.1400 1 3 # h-c2-s1-s1 + 52 5.5000 1 2 # c2-s1-s1-c2 + 53 3.8000 -1 2 # o'-c'-n-c2 + 54 3.2000 -1 2 # ca-c'-n-c2 + 55 0.0000 1 0 # c'-ca-n-c2 + 56 0.0000 1 0 # c2-ca-n-c2 + 57 0.0000 1 0 # h-ca-n-c2 + 58 0.0000 1 0 # ca-n-c2-c2 + 59 0.0000 1 0 # ca-n-c2-h + 60 0.0000 1 0 # c'-n-c2-c2 + 61 0.0000 1 0 # c'-n-c2-h + 62 0.1581 1 3 # c'-ca-c2-c2 + 63 0.1581 1 3 # n-ca-c2-c2 + 64 0.1581 1 3 # h-ca-c2-c2 + 65 0.1581 1 3 # n-c2-c2-c2 + 66 0.1581 1 3 # h-c2-c2-n + 67 0.1581 1 3 # h-c2-c2-c2 + 68 0.1581 1 3 # h-c2-c2-h + 69 0.1581 1 3 # ca-c2-c2-c2 + 70 0.1581 1 3 # ca-c2-c2-h + 71 0.1581 1 3 # c'-ca-c2-oh + 72 0.1581 1 3 # n-ca-c2-oh + 73 0.1581 1 3 # h-ca-c2-oh + 74 0.1300 1 3 # ho-oh-c2-ca + 75 0.1300 1 3 # ho-oh-c2-h + 76 0.1581 1 3 # c'-ca-c1-c2 + 77 0.1581 1 3 # n-ca-c1-c2 + 78 0.1581 1 3 # h-ca-c1-c2 + 79 0.1581 1 3 # c2-c1-c3-h + 80 0.1581 1 3 # c3-c1-c2-c3 + 81 0.1581 1 3 # c3-c1-c2-h + 82 0.1581 1 3 # ca-c1-c2-c3 + 83 0.1581 1 3 # ca-c1-c2-h + 84 0.1581 1 3 # h-c1-c2-c3 + 85 0.1581 1 3 # h-c1-c2-h + 86 0.1581 1 3 # h-c3-c2-c1 + 87 0.1581 1 3 # h-c3-c2-h + 88 0.1581 1 3 # c3-c1-c3-h + 89 0.0000 1 0 # c3-ca-n-c' + 90 0.0000 1 0 # c3-ca-n-hn + 91 0.0000 1 0 # c3-ca-c'-o' + 92 0.0000 1 0 # c3-ca-c'-n + 93 0.1581 1 3 # c'-ca-c3-h + 94 0.1581 1 3 # n-ca-c3-h + 95 0.1581 1 3 # h-ca-c3-h + 96 0.0000 1 0 # cr-n-c2-c2 + 97 0.0000 1 0 # cr-n-c2-h + 98 3.4000 -1 2 # c2-n-cr-n2 + 99 3.4000 -1 2 # n2-cr-n2-hn +100 3.4000 -1 2 # n-cr-n2-hn +101 0.1581 1 3 # c'-ca-c2-c' +102 0.1581 1 3 # n-ca-c2-c' +103 0.1581 1 3 # h-ca-c2-c' +104 0.0000 1 0 # o'-c'-c2-ca +105 0.0000 1 0 # n2-c'-c2-ca +106 0.0000 1 0 # o'-c'-c2-h +107 0.0000 1 0 # n2-c'-c2-h +108 1.5000 -1 2 # o'-c'-n2-hn +109 1.5000 -1 2 # c2-c'-n2-hn +110 0.1581 1 3 # c'-ca-c2-cp +111 0.1581 1 3 # n-ca-c2-cp +112 0.1581 1 3 # h-ca-c2-cp +113 0.0000 1 2 # ca-c2-cp-cp +114 0.0000 1 2 # h-c2-cp-cp +115 3.0000 -1 2 # cp-cp-cp-cp +116 3.0000 -1 2 # h-cp-cp-cp +117 3.0000 -1 2 # c2-cp-cp-cp +118 3.0000 -1 2 # h-cp-cp-c2 +119 3.0000 -1 2 # h-cp-cp-h +120 0.1581 1 3 # c'-ca-c2-c1 +121 0.1581 1 3 # n-ca-c2-c1 +122 0.1581 1 3 # h-ca-c2-c1 +123 0.1581 1 3 # c3-c1-c2-ca +124 0.1581 1 3 # h-c1-c2-ca +125 3.8000 -1 2 # o'-c'-n-cg +126 3.2000 -1 2 # ca-c'-n-cg +127 0.0000 1 0 # c'-n-cg-c' +128 0.0000 1 0 # c'-n-cg-h +129 0.0000 1 0 # hn-n-cg-c' +130 0.0000 1 0 # hn-n-cg-h +131 0.0000 1 0 # o'-c'-cg-n +132 0.0000 1 0 # n-c'-cg-n +133 0.0000 1 0 # o'-c'-cg-h +134 0.0000 1 0 # n-c'-cg-h +135 3.2000 -1 2 # cg-c'-n-ca +136 1.2000 -1 2 # cg-c'-n-hn +137 0.1581 1 3 # ca-c2-c2-c' +138 0.1581 1 3 # h-c2-c2-c' +139 0.0000 1 0 # o'-c'-c2-c2 +140 0.0000 1 0 # oh-c'-c2-c2 +141 0.0000 1 0 # oh-c'-c2-h +142 2.2500 -1 2 # o'-c'-oh-ho +143 2.2500 -1 2 # c2-c'-oh-ho +144 3.0000 -1 2 # oh-cp-cp-cp +145 3.0000 -1 2 # h-cp-cp-oh +146 0.7500 -1 2 # ho-oh-cp-cp +147 0.0000 1 0 # oh-c'-c2-ca +148 0.0000 1 0 # c--ca-n-c' +149 0.0000 1 0 # c--ca-n-hn +150 0.0000 1 0 # c2-ca-c--o- +151 0.0000 1 0 # n-ca-c--o- +152 0.0000 1 0 # h-ca-c--o- +153 0.1581 1 3 # c--ca-c2-c' +154 0.1581 1 3 # c--ca-c2-h + +Improper Coeffs # cvff + + 1 10.0000 -1 2 # ca-c'-n-o' + 2 0.0500 -1 2 # c'-n-ca-hn + 3 0.0500 -1 2 # c'-n-ca-c2 + 4 10.0000 -1 2 # n-cr-n2-n2 + 5 0.0500 -1 2 # hn-n2-cr-hn + 6 10.0000 -1 2 # c2-c'-n2-o' + 7 0.0500 -1 2 # hn-n2-c'-hn + 8 0.3700 -1 2 # c2-cp-cp-cp + 9 0.3700 -1 2 # h-cp-cp-cp + 10 0.0500 -1 2 # c'-n-cg-hn + 11 10.0000 -1 2 # cg-c'-n-o' + 12 11.6000 -1 2 # c2-c'-o'-oh + 13 0.0000 -1 2 # oh-cp-cp-cp + 14 11.6000 -1 2 # ca-c--o--o- + +Atoms # full + + 1 1 1 -0.500000 17.047000885 14.098999977 3.625000000 0 0 0 # n4 + 2 1 2 0.360000 16.238992691 14.681707382 3.886676073 0 0 0 # hn + 3 1 2 0.360000 17.917675018 14.581335068 3.889913321 0 0 0 # hn + 4 1 2 0.360000 17.039421082 13.939416885 2.607465982 0 0 0 # hn + 5 1 3 0.320000 16.966999054 12.784000397 4.337999821 0 0 0 # ca + 6 1 4 0.100000 16.972635269 11.928232193 3.662923098 0 0 0 # h + 7 1 5 0.380000 15.685000420 12.755000114 5.132999897 0 0 0 # c' + 8 1 6 -0.380000 15.267999649 13.824999809 5.593999863 0 0 0 # o' + 9 1 7 -0.070000 18.170000076 12.703000069 5.336999893 0 0 0 # c1 + 10 1 4 0.100000 18.120826721 13.621001244 5.922624588 0 0 0 # h + 11 1 8 -0.380000 19.333999634 12.829000473 4.462999821 0 0 0 # oh + 12 1 9 0.350000 19.691650391 13.794054985 4.503693104 0 0 0 # ho + 13 1 10 -0.300000 18.149999619 11.545999527 6.303999901 0 0 0 # c3 + 14 1 4 0.100000 19.007284164 11.616475105 6.973474979 0 0 0 # h + 15 1 4 0.100000 17.230155945 11.575787544 6.888035774 0 0 0 # h + 16 1 4 0.100000 18.198083878 10.608263016 5.750428200 0 0 0 # h + 17 2 11 -0.500000 15.114999771 11.555000305 5.264999866 0 0 0 # n + 18 2 2 0.280000 15.528337479 10.717791557 4.830105782 0 0 0 # hn + 19 2 3 0.120000 13.855999947 11.468999863 6.065999985 0 0 0 # ca + 20 2 4 0.100000 13.508913994 12.491562843 6.214313030 0 0 0 # h + 21 2 5 0.380000 14.163999557 10.784999847 7.379000187 0 0 0 # c' + 22 2 6 -0.380000 14.993000031 9.862000465 7.442999840 0 0 0 # o' + 23 2 7 -0.070000 12.732000351 10.711000443 5.261000156 0 0 0 # c1 + 24 2 4 0.100000 11.753349304 10.621357918 5.732493877 0 0 0 # h + 25 2 8 -0.380000 13.307999611 9.439000130 4.926000118 0 0 0 # oh + 26 2 9 0.350000 12.585855484 8.833214760 4.510751247 0 0 0 # ho + 27 2 10 -0.300000 12.484000206 11.442000389 3.894999981 0 0 0 # c3 + 28 2 4 0.100000 11.803796768 10.849267006 3.283370495 0 0 0 # h + 29 2 4 0.100000 12.044157028 12.421771049 4.081242085 0 0 0 # h + 30 2 4 0.100000 13.431519508 11.563512802 3.370076180 0 0 0 # h + 31 3 11 -0.500000 13.487999916 11.241000175 8.416999817 0 0 0 # n + 32 3 2 0.280000 12.810626030 12.002311707 8.267102242 0 0 0 # hn + 33 3 3 0.120000 13.659999847 10.706999779 9.786999702 0 0 0 # ca + 34 3 4 0.100000 14.238283157 9.783084869 9.778588295 0 0 0 # h + 35 3 5 0.380000 12.269000053 10.430999756 10.322999954 0 0 0 # c' + 36 3 6 -0.380000 11.392999649 11.307999611 10.185000420 0 0 0 # o' + 37 3 12 -0.300000 14.368000031 11.748000145 10.690999985 0 0 0 # c2 + 38 3 4 0.100000 13.670405388 12.570071220 10.851186752 0 0 0 # h + 39 3 4 0.100000 14.606354713 11.254445076 11.633172989 0 0 0 # h + 40 3 13 0.100000 15.885000229 12.425999641 10.015999794 0 0 0 # s1 + 41 4 11 -0.500000 12.019000053 9.272000313 10.928000450 0 0 0 # n + 42 4 2 0.280000 12.770128250 8.579818726 11.060630798 0 0 0 # hn + 43 4 3 0.120000 10.645999908 8.991000175 11.407999992 0 0 0 # ca + 44 4 4 0.100000 10.045209885 9.855814934 11.126492500 0 0 0 # h + 45 4 5 0.380000 10.654000282 8.793000221 12.918999672 0 0 0 # c' + 46 4 6 -0.380000 11.659000397 8.295999527 13.491000175 0 0 0 # o' + 47 4 12 -0.300000 10.057000160 7.751999855 10.682000160 0 0 0 # c2 + 48 4 4 0.100000 10.731808662 6.925758839 10.905740738 0 0 0 # h + 49 4 4 0.100000 9.122684479 7.521792412 11.194015503 0 0 0 # h + 50 4 13 0.100000 9.836999893 8.017999649 8.904000282 0 0 0 # s1 + 51 5 11 -0.420000 9.560999870 9.107999802 13.562999725 0 0 0 # n + 52 5 3 0.060000 9.447999954 9.034000397 15.012000084 0 0 0 # ca + 53 5 4 0.100000 10.341467857 9.534400940 15.385380745 0 0 0 # h + 54 5 12 0.060000 8.366000175 9.803999901 12.958000183 0 0 0 # c2 + 55 5 4 0.100000 8.002507210 9.270477295 12.079748154 0 0 0 # h + 56 5 4 0.100000 8.616027832 10.819077492 12.649448395 0 0 0 # h + 57 5 5 0.380000 9.288000107 7.670000076 15.605999947 0 0 0 # c' + 58 5 6 -0.380000 9.489999771 7.519000053 16.819000244 0 0 0 # o' + 59 5 12 -0.200000 8.229999542 9.956999779 15.345000267 0 0 0 # c2 + 60 5 4 0.100000 7.714309216 9.644173622 16.252912521 0 0 0 # h + 61 5 4 0.100000 8.527364731 10.997467041 15.475772858 0 0 0 # h + 62 5 12 -0.200000 7.337999821 9.786000252 14.114000320 0 0 0 # c2 + 63 5 4 0.100000 6.782078266 8.848659515 14.135046959 0 0 0 # h + 64 5 4 0.100000 6.614880562 10.595389366 14.013560295 0 0 0 # h + 65 6 11 -0.500000 8.875000000 6.685999870 14.795999527 0 0 0 # n + 66 6 2 0.280000 8.693690300 6.898229599 13.804543495 0 0 0 # hn + 67 6 3 0.120000 8.673000336 5.314000130 15.279000282 0 0 0 # ca + 68 6 4 0.100000 9.487320900 5.098019123 15.970617294 0 0 0 # h + 69 6 5 0.380000 8.753000259 4.375999928 14.083000183 0 0 0 # c' + 70 6 6 -0.380000 8.725999832 4.857999802 12.923000336 0 0 0 # o' + 71 6 12 -0.170000 7.340000153 5.120999813 15.996000290 0 0 0 # c2 + 72 6 4 0.100000 7.303732872 4.135610104 16.460533142 0 0 0 # h + 73 6 4 0.100000 7.204785347 5.896010399 16.750438690 0 0 0 # h + 74 6 8 -0.380000 6.274000168 5.219999790 15.031000137 0 0 0 # oh + 75 6 9 0.350000 6.086399078 6.211903572 14.826469421 0 0 0 # ho + 76 7 11 -0.500000 8.880999565 3.075000048 14.357999802 0 0 0 # n + 77 7 2 0.280000 8.958233833 2.761164188 15.335978508 0 0 0 # hn + 78 7 3 0.120000 8.911999702 2.082999945 13.258000374 0 0 0 # ca + 79 7 4 0.100000 9.752125740 2.304961205 12.599957466 0 0 0 # h + 80 7 5 0.380000 7.580999851 2.089999914 12.505999565 0 0 0 # c' + 81 7 6 -0.380000 7.670000076 2.030999899 11.244999886 0 0 0 # o' + 82 7 7 -0.100000 9.206999779 0.676999986 13.923999786 0 0 0 # c1 + 83 7 4 0.100000 8.631069183 0.572530746 14.843504906 0 0 0 # h + 84 7 12 -0.200000 10.713999748 0.702000022 14.312000275 0 0 0 # c2 + 85 7 4 0.100000 11.291265488 0.728613675 13.387794495 0 0 0 # h + 86 7 4 0.100000 10.887344360 1.603095889 14.900283813 0 0 0 # h + 87 7 10 -0.300000 8.810999870 -0.476999998 12.968999863 0 0 0 # c3 + 88 7 4 0.100000 9.032923698 -1.433422685 13.442394257 0 0 0 # h + 89 7 4 0.100000 7.744652271 -0.418968171 12.750744820 0 0 0 # h + 90 7 4 0.100000 9.376438141 -0.391609550 12.041049957 0 0 0 # h + 91 7 10 -0.300000 11.185000420 -0.515999973 15.142000198 0 0 0 # c3 + 92 7 4 0.100000 11.020709038 -1.430322766 14.571805000 0 0 0 # h + 93 7 4 0.100000 12.246717453 -0.414458960 15.366830826 0 0 0 # h + 94 7 4 0.100000 10.619837761 -0.562440276 16.072879791 0 0 0 # h + 95 8 11 -0.500000 6.458000183 2.161999941 13.159000397 0 0 0 # n + 96 8 2 0.280000 6.476118088 2.187154531 14.188533783 0 0 0 # hn + 97 8 3 0.120000 5.144999981 2.209000111 12.453000069 0 0 0 # ca + 98 8 4 0.100000 5.026936531 1.265246391 11.920561790 0 0 0 # h + 99 8 5 0.380000 5.114999771 3.378999949 11.461000443 0 0 0 # c' + 100 8 6 -0.380000 4.664000034 3.267999887 10.343000412 0 0 0 # o' + 101 8 7 -0.100000 3.994999886 2.354000092 13.477999687 0 0 0 # c1 + 102 8 4 0.100000 4.418568611 3.051678419 14.200449944 0 0 0 # h + 103 8 10 -0.300000 2.716000080 2.891000032 12.869000435 0 0 0 # c3 + 104 8 4 0.100000 1.981043458 3.059607983 13.656088829 0 0 0 # h + 105 8 4 0.100000 2.923026085 3.831490993 12.358395576 0 0 0 # h + 106 8 4 0.100000 2.322393417 2.168816090 12.153719902 0 0 0 # h + 107 8 10 -0.300000 3.757999897 1.031999946 14.208000183 0 0 0 # c3 + 108 8 4 0.100000 3.374393702 0.292122275 13.505486488 0 0 0 # h + 109 8 4 0.100000 4.697329521 0.676970363 14.631930351 0 0 0 # h + 110 8 4 0.100000 3.033046246 1.182916164 15.007855415 0 0 0 # h + 111 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44.2 120 +72 37 120 +73 46.6 110.5 +74 111 118 +75 35 122 +76 50 109.5 +77 45 109.5 +78 51.5 109.5 +79 39.5 106.4 +80 68 120 +81 53.5 114.1 +82 46.6 110.5 +83 145 123 +84 122.8 110 +85 50 112 +86 60 120 +87 50 109 +88 46.6 110.5 +89 50 109.5 +90 45 109.5 +91 145 123 +92 68 120 + +Dihedral Coeffs # harmonic + +1 0.0889 1 3 +2 0.0889 1 3 +3 0.0889 1 3 +4 0 1 0 +5 0 1 0 +6 0 1 0 +7 0 1 0 +8 0 1 0 +9 0 1 0 +10 0.1581 1 3 +11 0.1581 1 3 +12 0.1581 1 3 +13 0.1581 1 3 +14 0.1581 1 3 +15 0.1581 1 3 +16 0.1581 1 3 +17 0.1581 1 3 +18 0.1581 1 3 +19 3.8 -1 2 +20 1.8 -1 2 +21 3.2 -1 2 +22 1.2 -1 2 +23 0.1581 1 3 +24 0.1581 1 3 +25 0.1581 1 3 +26 0.13 1 3 +27 0.13 1 3 +28 0.13 1 3 +29 0 1 0 +30 0 1 0 +31 0 1 0 +32 0 1 0 +33 0 1 0 +34 0 1 0 +35 0 1 0 +36 0 1 0 +37 0.1581 1 3 +38 0.1581 1 3 +39 0.1581 1 3 +40 0 1 0 +41 0 1 0 +42 0 1 0 +43 0 1 0 +44 0.1581 1 3 +45 0.1581 1 3 +46 0.1581 1 3 +47 0.1581 1 3 +48 0.1581 1 3 +49 0.1581 1 3 +50 0.14 1 3 +51 0.14 1 3 +52 5.5 1 2 +53 3.8 -1 2 +54 3.2 -1 2 +55 0 1 0 +56 0 1 0 +57 0 1 0 +58 0 1 0 +59 0 1 0 +60 0 1 0 +61 0 1 0 +62 0.1581 1 3 +63 0.1581 1 3 +64 0.1581 1 3 +65 0.1581 1 3 +66 0.1581 1 3 +67 0.1581 1 3 +68 0.1581 1 3 +69 0.1581 1 3 +70 0.1581 1 3 +71 0.1581 1 3 +72 0.1581 1 3 +73 0.1581 1 3 +74 0.13 1 3 +75 0.13 1 3 +76 0.1581 1 3 +77 0.1581 1 3 +78 0.1581 1 3 +79 0.1581 1 3 +80 0.1581 1 3 +81 0.1581 1 3 +82 0.1581 1 3 +83 0.1581 1 3 +84 0.1581 1 3 +85 0.1581 1 3 +86 0.1581 1 3 +87 0.1581 1 3 +88 0.1581 1 3 +89 0 1 0 +90 0 1 0 +91 0 1 0 +92 0 1 0 +93 0.1581 1 3 +94 0.1581 1 3 +95 0.1581 1 3 +96 0 1 0 +97 0 1 0 +98 3.4 -1 2 +99 3.4 -1 2 +100 3.4 -1 2 +101 0.1581 1 3 +102 0.1581 1 3 +103 0.1581 1 3 +104 0 1 0 +105 0 1 0 +106 0 1 0 +107 0 1 0 +108 1.5 -1 2 +109 1.5 -1 2 +110 0.1581 1 3 +111 0.1581 1 3 +112 0.1581 1 3 +113 0 1 2 +114 0 1 2 +115 3 -1 2 +116 3 -1 2 +117 3 -1 2 +118 3 -1 2 +119 3 -1 2 +120 0.1581 1 3 +121 0.1581 1 3 +122 0.1581 1 3 +123 0.1581 1 3 +124 0.1581 1 3 +125 3.8 -1 2 +126 3.2 -1 2 +127 0 1 0 +128 0 1 0 +129 0 1 0 +130 0 1 0 +131 0 1 0 +132 0 1 0 +133 0 1 0 +134 0 1 0 +135 3.2 -1 2 +136 1.2 -1 2 +137 0.1581 1 3 +138 0.1581 1 3 +139 0 1 0 +140 0 1 0 +141 0 1 0 +142 2.25 -1 2 +143 2.25 -1 2 +144 3 -1 2 +145 3 -1 2 +146 0.75 -1 2 +147 0 1 0 +148 0 1 0 +149 0 1 0 +150 0 1 0 +151 0 1 0 +152 0 1 0 +153 0.1581 1 3 +154 0.1581 1 3 + +Improper Coeffs # cvff + +1 10 -1 2 +2 0.05 -1 2 +3 0.05 -1 2 +4 10 -1 2 +5 0.05 -1 2 +6 10 -1 2 +7 0.05 -1 2 +8 0.37 -1 2 +9 0.37 -1 2 +10 0.05 -1 2 +11 10 -1 2 +12 11.6 -1 2 +13 0 -1 2 +14 11.6 -1 2 + +Atoms # full + +205 15 3 1.2000000000000000e-01 3.8144583311769811e+00 2.6000660677294904e+00 1.7473919808119163e+00 0 0 0 +206 15 4 1.0000000000000001e-01 4.1290269526219516e+00 1.8815113893576583e+00 9.6486434325052906e-01 0 0 0 +207 15 5 3.8000000000000000e-01 3.3302253378044013e+00 3.8508811503107405e+00 1.0237197129725530e+00 0 0 0 +208 15 6 -3.8000000000000000e-01 2.9008647960374772e+00 3.7858148160767566e+00 -1.2886417409857465e-01 0 0 0 +213 15 4 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1.0000000000000001e-01 2.0796990122150327e+00 3.9673276446582557e+00 -3.0630337398398080e+00 0 0 0 +277 19 5 3.8000000000000000e-01 3.5563294854746106e+00 6.5829556473637236e+00 -6.2868885087811650e+00 0 0 0 +278 19 6 -3.8000000000000000e-01 3.2995395874490034e+00 7.0565200841069169e+00 -7.3952453529756639e+00 0 0 0 +279 19 12 -2.0000000000000001e-01 1.3683063721975146e+00 5.7685207621531962e+00 -5.4761773693004967e+00 0 0 0 +280 19 4 1.0000000000000001e-01 1.1480833736537319e+00 6.7841262827182440e+00 -5.8502450211841337e+00 0 0 0 +281 19 4 1.0000000000000001e-01 6.5275689868047293e-01 5.0924600473638559e+00 -5.9614379641153450e+00 0 0 0 +282 19 12 -2.0000000000000001e-01 1.1817491996257412e+00 5.7107225015884646e+00 -3.9647328018204351e+00 0 0 0 +283 19 4 1.0000000000000001e-01 1.1763172516698348e+00 6.7186069578929848e+00 -3.5154613566134980e+00 0 0 0 +284 19 4 1.0000000000000001e-01 2.5172149498485857e-01 5.1944457333897951e+00 -3.6672609450551077e+00 0 0 0 +285 20 11 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1.0000000000000001e-01 4.3041663389854046e+00 9.8805874123747834e+00 1.0793010351704273e+00 0 0 0 +194 14 6 -3.8000000000000000e-01 6.2731579134809383e+00 3.1348607910959041e+00 7.4342827066079620e-01 0 0 0 +230 17 2 2.8000000000000003e-01 5.2854960514997087e+00 5.7205991604402975e+00 7.9657952206792382e-01 0 0 0 +231 17 3 1.2000000000000000e-01 5.8764251606398776e+00 6.5493596170543702e+00 -1.1805700202481115e+00 0 0 0 +232 17 4 1.0000000000000001e-01 5.6089464179140132e+00 7.5514254279575637e+00 -1.5799026848450686e+00 0 0 0 +233 17 5 3.8000000000000000e-01 5.7677229394026668e+00 5.5699785071742367e+00 -2.3379572199589318e+00 0 0 0 +234 17 6 -3.8000000000000000e-01 6.2833927985586024e+00 5.8754628908221953e+00 -3.4130336624703816e+00 0 0 0 +235 17 12 -2.0000000000000001e-01 7.3431876399414611e+00 6.5147185006054640e+00 -7.4248383375067928e-01 0 0 0 +236 17 4 1.1000000000000000e-01 7.5578571693186847e+00 5.5548815253238581e+00 -2.3820197917583241e-01 0 0 0 +237 17 4 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54 +93 1 52 57 65 58 +94 2 57 65 67 66 +95 1 67 69 76 70 +96 2 69 76 78 77 +97 1 78 80 95 81 +98 2 80 95 97 96 +99 2 99 111 113 112 +100 1 599 601 618 602 +101 2 601 618 620 619 +102 2 622 628 630 629 +103 14 630 632 634 633 +104 6 635 638 640 639 +105 7 641 640 638 642 +106 1 620 622 628 623 +107 2 582 584 586 585 +108 1 586 588 597 589 +109 12 590 593 594 595 +110 2 588 597 599 598 +111 8 603 606 609 607 +112 9 608 607 606 611 +113 9 610 609 613 606 +114 9 612 611 607 615 +115 9 614 613 615 609 +116 13 616 615 613 611 +117 1 541 543 553 544 +118 2 543 553 555 554 +119 1 555 557 563 558 +120 3 557 563 564 566 +121 1 564 569 577 570 +122 10 569 577 579 578 +123 11 579 582 584 583 diff --git a/tools/msi2lmp/test/reference/decane-oplsaa.data b/tools/msi2lmp/test/reference/decane-oplsaa.data new file mode 100644 index 0000000000..0f108a6d58 --- /dev/null +++ b/tools/msi2lmp/test/reference/decane-oplsaa.data @@ -0,0 +1,20456 @@ +LAMMPS data file. msi2lmp v3.9.6 / 11 Sep 2014 / CGCMM for decane-oplsaa + + 3200 atoms + 3100 bonds + 6000 angles + 8100 dihedrals + 0 impropers + + 2 atom types + 2 bond types + 3 angle types + 3 dihedral types + + 0.506000042 79.334999084 xlo xhi + 3.098000050 79.500000000 ylo yhi + 0.496999979 76.898002625 zlo zhi + +Masses + + 1 12.011150 # CT + 2 1.007970 # HC + +Pair Coeffs # lj/cut/coul/long + + 1 0.0659999660 3.5000001502 # CT + 2 0.0300002576 2.4999982005 # HC + +Bond Coeffs # harmonic + + 1 340.0000 1.0900 # CT-HC + 2 268.0000 1.5290 # CT-CT + +Angle Coeffs # harmonic + + 1 37.5000 110.7000 # CT-CT-HC + 2 33.0000 107.8000 # HC-CT-HC + 3 58.3500 112.7000 # CT-CT-CT + +Dihedral Coeffs # opls + + 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC + 2 0.0000 0.0000 0.3660 0.0000 # CT-CT-CT-HC + 3 1.7400 -0.1570 0.2790 0.0000 # CT-CT-CT-CT + +Atoms # full + + 1 1 1 -0.180000 16.384000778 63.800998688 12.324999809 0 0 0 # CT + 2 1 2 0.060000 15.604000092 64.196998596 12.940999985 0 0 0 # HC + 3 1 2 0.060000 16.083999634 63.841999054 11.298999786 0 0 0 # HC + 4 1 2 0.060000 16.575000763 62.784999847 12.600000381 0 0 0 # HC + 5 1 1 -0.120000 17.665000916 64.634002686 12.519000053 0 0 0 # CT + 6 1 2 0.060000 17.965000153 64.593002319 13.545000076 0 0 0 # HC + 7 1 2 0.060000 18.444999695 64.237998962 11.902999878 0 0 0 # HC + 8 1 1 -0.120000 17.389999390 66.096000671 12.123000145 0 0 0 # CT + 9 1 2 0.060000 16.610000610 66.492996216 12.737999916 0 0 0 # HC + 10 1 2 0.060000 17.090000153 66.137001038 11.095999718 0 0 0 # HC + 11 1 1 -0.120000 18.670999527 66.930000305 12.315999985 0 0 0 # CT + 12 1 2 0.060000 19.451000214 66.533996582 11.699999809 0 0 0 # HC + 13 1 2 0.060000 18.971000671 66.888999939 13.343000412 0 0 0 # HC + 14 1 1 -0.120000 18.395999908 68.392997742 11.918999672 0 0 0 # CT + 15 1 2 0.060000 17.617000580 68.789001465 12.534999847 0 0 0 # HC + 16 1 2 0.060000 18.096000671 68.433998108 10.892999649 0 0 0 # HC + 17 1 1 -0.120000 19.677000046 69.224998474 12.114000320 0 0 0 # CT + 18 1 2 0.060000 20.457000732 68.830001831 11.498000145 0 0 0 # HC + 19 1 2 0.060000 19.976999283 69.183998108 13.140000343 0 0 0 # HC + 20 1 1 -0.120000 19.402000427 70.688003540 11.717000008 0 0 0 # CT + 21 1 2 0.060000 18.622999191 71.083999634 12.333000183 0 0 0 # HC + 22 1 2 0.060000 19.103000641 70.728996277 10.690999985 0 0 0 # HC + 23 1 1 -0.120000 20.683000565 71.522003174 11.911000252 0 0 0 # CT + 24 1 2 0.060000 21.464000702 71.125000000 11.295999527 0 0 0 # HC + 25 1 2 0.060000 20.982999802 71.480003357 12.937000275 0 0 0 # HC + 26 1 1 -0.120000 20.409000397 72.984001160 11.515000343 0 0 0 # CT + 27 1 2 0.060000 19.628999710 73.380996704 12.130999565 0 0 0 # HC + 28 1 2 0.060000 20.108999252 73.025001526 10.487999916 0 0 0 # HC + 29 1 1 -0.180000 21.688999176 73.818000793 11.708000183 0 0 0 # CT + 30 1 2 0.060000 22.469999313 73.420997620 11.092000008 0 0 0 # HC + 31 1 2 0.060000 21.989000320 73.777000427 12.734999657 0 0 0 # HC + 32 1 2 0.060000 21.497999191 74.833999634 11.432000160 0 0 0 # HC + 33 2 1 -0.180000 39.819999695 62.223999023 60.667999268 0 0 0 # CT + 34 2 2 0.060000 39.419998169 62.605998993 61.583999634 0 0 0 # HC + 35 2 2 0.060000 39.367000580 62.730998993 59.841999054 0 0 0 # HC + 36 2 2 0.060000 39.615001678 61.175998688 60.598999023 0 0 0 # HC + 37 2 1 -0.120000 41.342998505 62.451000214 60.638000488 0 0 0 # CT + 38 2 2 0.060000 41.794998169 61.944000244 61.464000702 0 0 0 # HC + 39 2 2 0.060000 41.743000031 62.068000793 59.722000122 0 0 0 # HC + 40 2 1 -0.120000 41.638000488 63.958999634 60.736999512 0 0 0 # CT + 41 2 2 0.060000 41.238998413 64.342002869 61.652000427 0 0 0 # HC + 42 2 2 0.060000 41.186000824 64.466003418 59.909000397 0 0 0 # HC + 43 2 1 -0.120000 43.160999298 64.186996460 60.706001282 0 0 0 # CT + 44 2 2 0.060000 43.562000275 63.804000854 59.790000916 0 0 0 # HC + 45 2 2 0.060000 43.613998413 63.680000305 61.533000946 0 0 0 # HC + 46 2 1 -0.120000 43.457000732 65.694999695 60.804000854 0 0 0 # CT + 47 2 2 0.060000 43.057998657 66.078002930 61.720001221 0 0 0 # HC + 48 2 2 0.060000 43.004001617 66.202003479 59.978000641 0 0 0 # HC + 49 2 1 -0.120000 44.979999542 65.921997070 60.773998260 0 0 0 # CT + 50 2 2 0.060000 45.380001068 65.540000916 59.859001160 0 0 0 # HC + 51 2 2 0.060000 45.431999207 65.415000916 61.599998474 0 0 0 # HC + 52 2 1 -0.120000 45.276000977 67.430000305 60.873001099 0 0 0 # CT + 53 2 2 0.060000 44.875999451 67.813003540 61.787998199 0 0 0 # HC + 54 2 2 0.060000 44.823001862 67.936996460 60.047000885 0 0 0 # HC + 55 2 1 -0.120000 46.798999786 67.657997131 60.842998505 0 0 0 # CT + 56 2 2 0.060000 47.199001312 67.275001526 59.926998138 0 0 0 # HC + 57 2 2 0.060000 47.250999451 67.151000977 61.668998718 0 0 0 # HC + 58 2 1 -0.120000 47.094001770 69.166000366 60.941001892 0 0 0 # CT + 59 2 2 0.060000 46.694999695 69.549003601 61.856998444 0 0 0 # HC + 60 2 2 0.060000 46.641998291 69.672996521 60.113998413 0 0 0 # HC + 61 2 1 -0.180000 48.617000580 69.393997192 60.909999847 0 0 0 # CT + 62 2 2 0.060000 49.018001556 69.011001587 59.994998932 0 0 0 # HC + 63 2 2 0.060000 49.069999695 68.887001038 61.736999512 0 0 0 # HC + 64 2 2 0.060000 48.823001862 70.442001343 60.979000092 0 0 0 # HC + 65 3 1 -0.180000 63.646999359 71.827003479 11.380999565 0 0 0 # CT + 66 3 2 0.060000 63.430000305 71.861000061 12.428000450 0 0 0 # HC + 67 3 2 0.060000 64.678001404 72.059997559 11.222999573 0 0 0 # HC + 68 3 2 0.060000 63.035999298 72.540000916 10.866999626 0 0 0 # HC + 69 3 1 -0.120000 63.349998474 70.415000916 10.842000008 0 0 0 # CT + 70 3 2 0.060000 62.318000793 70.181999207 11.001000404 0 0 0 # HC + 71 3 2 0.060000 63.566001892 70.380996704 9.793999672 0 0 0 # HC + 72 3 1 -0.120000 64.228996277 69.388999939 11.581000328 0 0 0 # CT + 73 3 2 0.060000 64.012001038 69.421997070 12.628000259 0 0 0 # HC + 74 3 2 0.060000 65.261001587 69.622001648 11.421999931 0 0 0 # HC + 75 3 1 -0.120000 63.932998657 67.976997375 11.041000366 0 0 0 # CT + 76 3 2 0.060000 64.150001526 67.942001343 9.994000435 0 0 0 # HC + 77 3 2 0.060000 62.901000977 67.742996216 11.201000214 0 0 0 # HC + 78 3 1 -0.120000 64.811996460 66.949996948 11.781000137 0 0 0 # CT + 79 3 2 0.060000 64.595001221 66.984001160 12.828000069 0 0 0 # HC + 80 3 2 0.060000 65.844001770 67.183998108 11.621999741 0 0 0 # HC + 81 3 1 -0.120000 64.514999390 65.539001465 11.241000175 0 0 0 # CT + 82 3 2 0.060000 64.732002258 65.503997803 10.194000244 0 0 0 # HC + 83 3 2 0.060000 63.484001160 65.305000305 11.399999619 0 0 0 # HC + 84 3 1 -0.120000 65.393997192 64.512001038 11.980999947 0 0 0 # CT + 85 3 2 0.060000 65.177001953 64.545997620 13.027999878 0 0 0 # HC + 86 3 2 0.060000 66.425003052 64.746002197 11.821999550 0 0 0 # HC + 87 3 1 -0.120000 65.097999573 63.099998474 11.442000389 0 0 0 # CT + 88 3 2 0.060000 65.314002991 63.066001892 10.394000053 0 0 0 # HC + 89 3 2 0.060000 64.066001892 62.867000580 11.600999832 0 0 0 # HC + 90 3 1 -0.120000 65.975997925 62.074001312 12.180999756 0 0 0 # CT + 91 3 2 0.060000 65.760002136 62.108001709 13.227999687 0 0 0 # HC + 92 3 2 0.060000 67.009002686 62.306999207 12.022000313 0 0 0 # HC + 93 3 1 -0.180000 65.680999756 60.661998749 11.640999794 0 0 0 # CT + 94 3 2 0.060000 65.897003174 60.626998901 10.593999863 0 0 0 # HC + 95 3 2 0.060000 64.649002075 60.428001404 11.800999641 0 0 0 # HC + 96 3 2 0.060000 66.291000366 59.949001312 12.154999733 0 0 0 # HC + 97 4 1 -0.180000 63.787998199 18.488000870 56.018001556 0 0 0 # CT + 98 4 2 0.060000 62.749000549 18.711000443 56.131999969 0 0 0 # HC + 99 4 2 0.060000 64.324996948 19.386999130 55.800998688 0 0 0 # HC + 100 4 2 0.060000 63.917999268 17.792999268 55.214000702 0 0 0 # HC + 101 4 1 -0.120000 64.327003479 17.870000839 57.320999146 0 0 0 # CT + 102 4 2 0.060000 63.791000366 16.969999313 57.537998199 0 0 0 # HC + 103 4 2 0.060000 65.366996765 17.645000458 57.207000732 0 0 0 # HC + 104 4 1 -0.120000 64.140998840 18.868999481 58.478000641 0 0 0 # CT + 105 4 2 0.060000 63.102001190 19.093000412 58.592998505 0 0 0 # HC + 106 4 2 0.060000 64.679000854 19.768999100 58.261001587 0 0 0 # HC + 107 4 1 -0.120000 64.680999756 18.252000809 59.782001495 0 0 0 # CT + 108 4 2 0.060000 65.721000671 18.027999878 59.666999817 0 0 0 # HC + 109 4 2 0.060000 64.143997192 17.351999283 59.999000549 0 0 0 # HC + 110 4 1 -0.120000 64.495002747 19.252000809 60.937999725 0 0 0 # CT + 111 4 2 0.060000 63.456001282 19.475000381 61.053001404 0 0 0 # HC + 112 4 2 0.060000 65.031997681 20.152000427 60.722000122 0 0 0 # HC + 113 4 1 -0.120000 65.033996582 18.634000778 62.242000580 0 0 0 # CT + 114 4 2 0.060000 66.073997498 18.409999847 62.127998352 0 0 0 # HC + 115 4 2 0.060000 64.498001099 17.733999252 62.458000183 0 0 0 # HC + 116 4 1 -0.120000 64.848999023 19.632999420 63.397998810 0 0 0 # CT + 117 4 2 0.060000 63.808998108 19.857000351 63.513000488 0 0 0 # HC + 118 4 2 0.060000 65.385002136 20.533000946 63.181999207 0 0 0 # HC + 119 4 1 -0.120000 65.387001038 19.016000748 64.703002930 0 0 0 # CT + 120 4 2 0.060000 66.428001404 18.791999817 64.587997437 0 0 0 # HC + 121 4 2 0.060000 64.850997925 18.115999222 64.918998718 0 0 0 # HC + 122 4 1 -0.120000 65.202003479 20.016000748 65.859001160 0 0 0 # CT + 123 4 2 0.060000 64.162002563 20.239000320 65.973999023 0 0 0 # HC + 124 4 2 0.060000 65.738998413 20.916000366 65.641998291 0 0 0 # HC + 125 4 1 -0.180000 65.740997314 19.398000717 67.163002014 0 0 0 # CT + 126 4 2 0.060000 66.781997681 19.173999786 67.049003601 0 0 0 # HC + 127 4 2 0.060000 65.204002380 18.497999191 67.379997253 0 0 0 # HC + 128 4 2 0.060000 65.611999512 20.093000412 67.967002869 0 0 0 # HC + 129 5 1 -0.180000 30.849000931 33.764999390 27.898000717 0 0 0 # CT + 130 5 2 0.060000 31.791000366 33.981998444 28.354999542 0 0 0 # HC + 131 5 2 0.060000 30.201999664 33.305000305 28.614999771 0 0 0 # HC + 132 5 2 0.060000 30.997999191 33.099998474 27.073999405 0 0 0 # HC + 133 5 1 -0.120000 30.209999084 35.071998596 27.392999649 0 0 0 # CT + 134 5 2 0.060000 30.857000351 35.532001495 26.677000046 0 0 0 # HC + 135 5 2 0.060000 29.267000198 34.854999542 26.934999466 0 0 0 # HC + 136 5 1 -0.120000 29.995000839 36.028999329 28.579999924 0 0 0 # CT + 137 5 2 0.060000 30.937000275 36.247001648 29.038000107 0 0 0 # HC + 138 5 2 0.060000 29.347000122 35.569000244 29.297000885 0 0 0 # HC + 139 5 1 -0.120000 29.354999542 37.335998535 28.076000214 0 0 0 # CT + 140 5 2 0.060000 28.412000656 37.118999481 27.618000031 0 0 0 # HC + 141 5 2 0.060000 30.003000259 37.797000885 27.358999252 0 0 0 # HC + 142 5 1 -0.120000 29.139999390 38.293998718 29.263000488 0 0 0 # CT + 143 5 2 0.060000 30.082000732 38.512001038 29.721000671 0 0 0 # HC + 144 5 2 0.060000 28.493000031 37.833999634 29.979999542 0 0 0 # HC + 145 5 1 -0.120000 28.500999451 39.601001740 28.757999420 0 0 0 # CT + 146 5 2 0.060000 27.558000565 39.383998871 28.301000595 0 0 0 # HC + 147 5 2 0.060000 29.148000717 40.061000824 28.041000366 0 0 0 # HC + 148 5 1 -0.120000 28.285999298 40.557998657 29.944999695 0 0 0 # CT + 149 5 2 0.060000 29.228000641 40.776000977 30.402999878 0 0 0 # HC + 150 5 2 0.060000 27.638999939 40.097999573 30.662000656 0 0 0 # HC + 151 5 1 -0.120000 27.646999359 41.866001129 29.440999985 0 0 0 # CT + 152 5 2 0.060000 26.704000473 41.648998260 28.982999802 0 0 0 # HC + 153 5 2 0.060000 28.294000626 42.326000214 28.724000931 0 0 0 # HC + 154 5 1 -0.120000 27.431999207 42.823001862 30.628000259 0 0 0 # CT + 155 5 2 0.060000 28.374000549 43.041000366 31.086000443 0 0 0 # HC + 156 5 2 0.060000 26.784000397 42.362998962 31.344999313 0 0 0 # HC + 157 5 1 -0.180000 26.791999817 44.131000519 30.124000549 0 0 0 # CT + 158 5 2 0.060000 25.849000931 43.912998199 29.665000916 0 0 0 # HC + 159 5 2 0.060000 27.440000534 44.590999603 29.406999588 0 0 0 # HC + 160 5 2 0.060000 26.642999649 44.796001434 30.948999405 0 0 0 # HC + 161 6 1 -0.180000 72.371002197 64.915000916 53.083999634 0 0 0 # CT + 162 6 2 0.060000 73.000999451 65.225997925 53.889999390 0 0 0 # HC + 163 6 2 0.060000 71.389999390 65.319000244 53.222000122 0 0 0 # HC + 164 6 2 0.060000 72.318000793 63.847000122 53.066001892 0 0 0 # HC + 165 6 1 -0.120000 72.953002930 65.421997070 51.751998901 0 0 0 # CT + 166 6 2 0.060000 73.933998108 65.018997192 51.615001678 0 0 0 # HC + 167 6 2 0.060000 72.322998047 65.110000610 50.944999695 0 0 0 # HC + 168 6 1 -0.120000 73.029998779 66.959999084 51.778999329 0 0 0 # CT + 169 6 2 0.060000 73.660003662 67.272003174 52.584999084 0 0 0 # HC + 170 6 2 0.060000 72.047996521 67.363998413 51.916000366 0 0 0 # HC + 171 6 1 -0.120000 73.611000061 67.469001770 50.445999146 0 0 0 # CT + 172 6 2 0.060000 72.981002808 67.156997681 49.638999939 0 0 0 # HC + 173 6 2 0.060000 74.593002319 67.065002441 50.308998108 0 0 0 # HC + 174 6 1 -0.120000 73.688003540 69.007003784 50.472999573 0 0 0 # CT + 175 6 2 0.060000 74.318000793 69.319000244 51.278999329 0 0 0 # HC + 176 6 2 0.060000 72.707000732 69.410003662 50.610000610 0 0 0 # HC + 177 6 1 -0.120000 74.269996643 69.513999939 49.139999390 0 0 0 # CT + 178 6 2 0.060000 73.639999390 69.203002930 48.333000183 0 0 0 # HC + 179 6 2 0.060000 75.250999451 69.110000610 49.002998352 0 0 0 # HC + 180 6 1 -0.120000 74.347000122 71.052001953 49.166999817 0 0 0 # CT + 181 6 2 0.060000 74.976997375 71.363998413 49.972999573 0 0 0 # HC + 182 6 2 0.060000 73.365997314 71.455001831 49.304000854 0 0 0 # HC + 183 6 1 -0.120000 74.929000854 71.559997559 47.834999084 0 0 0 # CT + 184 6 2 0.060000 74.299003601 71.248001099 47.027999878 0 0 0 # HC + 185 6 2 0.060000 75.910003662 71.155998230 47.696998596 0 0 0 # HC + 186 6 1 -0.120000 75.004997253 73.097999573 47.861000061 0 0 0 # CT + 187 6 2 0.060000 75.636001587 73.410003662 48.666999817 0 0 0 # HC + 188 6 2 0.060000 74.023002625 73.501998901 47.998001099 0 0 0 # HC + 189 6 1 -0.180000 75.586997986 73.606002808 46.527999878 0 0 0 # CT + 190 6 2 0.060000 74.957000732 73.293998718 45.722000122 0 0 0 # HC + 191 6 2 0.060000 76.569000244 73.203002930 46.391998291 0 0 0 # HC + 192 6 2 0.060000 75.639999390 74.675003052 46.547000885 0 0 0 # HC + 193 7 1 -0.180000 43.839000702 54.831001282 22.774000168 0 0 0 # CT + 194 7 2 0.060000 43.709999084 53.771999359 22.704000473 0 0 0 # HC + 195 7 2 0.060000 43.222999573 55.314998627 22.045000076 0 0 0 # HC + 196 7 2 0.060000 44.863998413 55.077999115 22.594999313 0 0 0 # HC + 197 7 1 -0.120000 43.436000824 55.305000305 24.183000565 0 0 0 # CT + 198 7 2 0.060000 44.050998688 54.820999146 24.912000656 0 0 0 # HC + 199 7 2 0.060000 43.566001892 56.365001678 24.253999710 0 0 0 # HC + 200 7 1 -0.120000 41.958999634 54.950000763 24.440000534 0 0 0 # CT + 201 7 2 0.060000 41.830001831 53.890998840 24.370000839 0 0 0 # HC + 202 7 2 0.060000 41.344001770 55.435001373 23.711000443 0 0 0 # HC + 203 7 1 -0.120000 41.555000305 55.424999237 25.849000931 0 0 0 # CT + 204 7 2 0.060000 41.685001373 56.485000610 25.920000076 0 0 0 # HC + 205 7 2 0.060000 42.171001434 54.939998627 26.577999115 0 0 0 # HC + 206 7 1 -0.120000 40.078998566 55.069999695 26.106000900 0 0 0 # CT + 207 7 2 0.060000 39.949001312 54.009998322 26.035999298 0 0 0 # HC + 208 7 2 0.060000 39.463001251 55.554000854 25.377000809 0 0 0 # HC + 209 7 1 -0.120000 39.675998688 55.543998718 27.514999390 0 0 0 # CT + 210 7 2 0.060000 39.805000305 56.603000641 27.586000443 0 0 0 # HC + 211 7 2 0.060000 40.291000366 55.060001373 28.243999481 0 0 0 # HC + 212 7 1 -0.120000 38.200000763 55.188999176 27.771999359 0 0 0 # CT + 213 7 2 0.060000 38.069999695 54.129001617 27.701999664 0 0 0 # HC + 214 7 2 0.060000 37.583999634 55.673000336 27.042999268 0 0 0 # HC + 215 7 1 -0.120000 37.796001434 55.661998749 29.180999756 0 0 0 # CT + 216 7 2 0.060000 37.925998688 56.722000122 29.252000809 0 0 0 # HC + 217 7 2 0.060000 38.410999298 55.178001404 29.909999847 0 0 0 # HC + 218 7 1 -0.120000 36.319000244 55.306999207 29.438999176 0 0 0 # CT + 219 7 2 0.060000 36.189998627 54.248001099 29.368000031 0 0 0 # HC + 220 7 2 0.060000 35.703998566 55.791999817 28.708999634 0 0 0 # HC + 221 7 1 -0.180000 35.915000916 55.782001495 30.847000122 0 0 0 # CT + 222 7 2 0.060000 36.044998169 56.841999054 30.917999268 0 0 0 # HC + 223 7 2 0.060000 36.530998230 55.297000885 31.576000214 0 0 0 # HC + 224 7 2 0.060000 34.888999939 55.534999847 31.025999069 0 0 0 # HC + 225 8 1 -0.180000 29.364000320 59.396999359 43.285999298 0 0 0 # CT + 226 8 2 0.060000 29.547000885 60.432998657 43.478000641 0 0 0 # HC + 227 8 2 0.060000 29.766000748 59.133998871 42.330001831 0 0 0 # HC + 228 8 2 0.060000 28.309999466 59.214000702 43.291000366 0 0 0 # HC + 229 8 1 -0.120000 30.037000656 58.544998169 44.377998352 0 0 0 # CT + 230 8 2 0.060000 29.635000229 58.807998657 45.333999634 0 0 0 # HC + 231 8 2 0.060000 29.853000641 57.508998871 44.187000275 0 0 0 # HC + 232 8 1 -0.120000 31.555000305 58.807998657 44.369998932 0 0 0 # CT + 233 8 2 0.060000 31.739000320 59.844001770 44.562000275 0 0 0 # HC + 234 8 2 0.060000 31.957000732 58.544998169 43.412998199 0 0 0 # HC + 235 8 1 -0.120000 32.229000092 57.956001282 45.462001801 0 0 0 # CT + 236 8 2 0.060000 32.044998169 56.918998718 45.270000458 0 0 0 # HC + 237 8 2 0.060000 31.826999664 58.219001770 46.417999268 0 0 0 # HC + 238 8 1 -0.120000 33.747001648 58.219001770 45.452999115 0 0 0 # CT + 239 8 2 0.060000 33.930000305 59.255001068 45.645999908 0 0 0 # HC + 240 8 2 0.060000 34.148998260 57.956001282 44.498001099 0 0 0 # HC + 241 8 1 -0.120000 34.419998169 57.367000580 46.546001434 0 0 0 # CT + 242 8 2 0.060000 34.236999512 56.330001831 46.354000092 0 0 0 # HC + 243 8 2 0.060000 34.018001556 57.630001068 47.501998901 0 0 0 # HC + 244 8 1 -0.120000 35.937000275 57.630001068 46.537998199 0 0 0 # CT + 245 8 2 0.060000 36.120998383 58.666000366 46.729999542 0 0 0 # HC + 246 8 2 0.060000 36.340000153 57.367000580 45.582000732 0 0 0 # HC + 247 8 1 -0.120000 36.611999512 56.777999878 47.630001068 0 0 0 # CT + 248 8 2 0.060000 36.428001404 55.741001129 47.438999176 0 0 0 # HC + 249 8 2 0.060000 36.208999634 57.041000366 48.585998535 0 0 0 # HC + 250 8 1 -0.120000 38.129001617 57.041000366 47.622001648 0 0 0 # CT + 251 8 2 0.060000 38.312999725 58.076999664 47.813999176 0 0 0 # HC + 252 8 2 0.060000 38.530998230 56.777000427 46.666000366 0 0 0 # HC + 253 8 1 -0.180000 38.803001404 56.188999176 48.714000702 0 0 0 # CT + 254 8 2 0.060000 38.619998932 55.152000427 48.521999359 0 0 0 # HC + 255 8 2 0.060000 38.401000977 56.451999664 49.669998169 0 0 0 # HC + 256 8 2 0.060000 39.858001709 56.370998383 48.708000183 0 0 0 # HC + 257 9 1 -0.180000 66.401000977 23.624000549 59.834999084 0 0 0 # CT + 258 9 2 0.060000 66.916999817 23.014999390 59.124000549 0 0 0 # HC + 259 9 2 0.060000 66.359001160 23.118000031 60.776000977 0 0 0 # HC + 260 9 2 0.060000 65.406997681 23.812999725 59.486999512 0 0 0 # HC + 261 9 1 -0.120000 67.148002625 24.961000443 60.002998352 0 0 0 # CT + 262 9 2 0.060000 67.189002991 25.466999054 59.062000275 0 0 0 # HC + 263 9 2 0.060000 66.630996704 25.570999146 60.714000702 0 0 0 # HC + 264 9 1 -0.120000 68.578002930 24.688999176 60.504001617 0 0 0 # CT + 265 9 2 0.060000 69.095001221 24.079000473 59.792999268 0 0 0 # HC + 266 9 2 0.060000 68.536003113 24.181999207 61.445999146 0 0 0 # HC + 267 9 1 -0.120000 69.325996399 26.024999619 60.673000336 0 0 0 # CT + 268 9 2 0.060000 68.808998108 26.635999680 61.383998871 0 0 0 # HC + 269 9 2 0.060000 69.367996216 26.531000137 59.730998993 0 0 0 # HC + 270 9 1 -0.120000 70.755996704 25.753000259 61.173999786 0 0 0 # CT + 271 9 2 0.060000 71.273002625 25.142999649 60.463001251 0 0 0 # HC + 272 9 2 0.060000 70.714996338 25.246999741 62.115001678 0 0 0 # HC + 273 9 1 -0.120000 71.502998352 27.090000153 61.341999054 0 0 0 # CT + 274 9 2 0.060000 70.986999512 27.700000763 62.054000854 0 0 0 # HC + 275 9 2 0.060000 71.544998169 27.596000671 60.401000977 0 0 0 # HC + 276 9 1 -0.120000 72.933998108 26.818000793 61.842998505 0 0 0 # CT + 277 9 2 0.060000 73.450996399 26.208000183 61.131999969 0 0 0 # HC + 278 9 2 0.060000 72.891998291 26.311000824 62.784000397 0 0 0 # HC + 279 9 1 -0.120000 73.680999756 28.153999329 62.012001038 0 0 0 # CT + 280 9 2 0.060000 73.165000916 28.763999939 62.722999573 0 0 0 # HC + 281 9 2 0.060000 73.722999573 28.659999847 61.070999146 0 0 0 # HC + 282 9 1 -0.120000 75.111999512 27.881999969 62.512001038 0 0 0 # CT + 283 9 2 0.060000 75.628997803 27.271999359 61.800998688 0 0 0 # HC + 284 9 2 0.060000 75.069999695 27.375000000 63.453998566 0 0 0 # HC + 285 9 1 -0.180000 75.859001160 29.218000412 62.681999207 0 0 0 # CT + 286 9 2 0.060000 75.343002319 29.829000473 63.393001556 0 0 0 # HC + 287 9 2 0.060000 75.901000977 29.725000381 61.740001678 0 0 0 # HC + 288 9 2 0.060000 76.853996277 29.028999329 63.029998779 0 0 0 # HC + 289 10 1 -0.180000 33.969001770 53.136001587 48.785999298 0 0 0 # CT + 290 10 2 0.060000 33.566001892 53.285999298 47.806999207 0 0 0 # HC + 291 10 2 0.060000 33.402999878 53.701000214 49.495998383 0 0 0 # HC + 292 10 2 0.060000 34.988998413 53.458999634 48.805000305 0 0 0 # HC + 293 10 1 -0.120000 33.898998260 51.640998840 49.145999908 0 0 0 # CT + 294 10 2 0.060000 34.465000153 51.076000214 48.436000824 0 0 0 # HC + 295 10 2 0.060000 34.303001404 51.490001678 50.125000000 0 0 0 # HC + 296 10 1 -0.120000 32.430999756 51.174999237 49.118999481 0 0 0 # CT + 297 10 2 0.060000 32.027000427 51.325000763 48.139999390 0 0 0 # HC + 298 10 2 0.060000 31.864000320 51.741001129 49.830001831 0 0 0 # HC + 299 10 1 -0.120000 32.359001160 49.680000305 49.479999542 0 0 0 # CT + 300 10 2 0.060000 32.763999939 49.528999329 50.458999634 0 0 0 # HC + 301 10 2 0.060000 32.925998688 49.113998413 48.769001007 0 0 0 # HC + 302 10 1 -0.120000 30.891000748 49.215000153 49.452999115 0 0 0 # CT + 303 10 2 0.060000 30.488000870 49.363998413 48.473999023 0 0 0 # HC + 304 10 2 0.060000 30.325000763 49.778999329 50.162998199 0 0 0 # HC + 305 10 1 -0.120000 30.820999146 47.719001770 49.812999725 0 0 0 # CT + 306 10 2 0.060000 31.224000931 47.568000793 50.791999817 0 0 0 # HC + 307 10 2 0.060000 31.386999130 47.153999329 49.103000641 0 0 0 # HC + 308 10 1 -0.120000 29.353000641 47.254001617 49.785999298 0 0 0 # CT + 309 10 2 0.060000 28.948999405 47.403999329 48.806999207 0 0 0 # HC + 310 10 2 0.060000 28.787000656 47.819000244 50.495998383 0 0 0 # HC + 311 10 1 -0.120000 29.281999588 45.757999420 50.145999908 0 0 0 # CT + 312 10 2 0.060000 29.686000824 45.606998444 51.125999451 0 0 0 # HC + 313 10 2 0.060000 29.847999573 45.193000793 49.436000824 0 0 0 # HC + 314 10 1 -0.120000 27.813999176 45.292999268 50.118999481 0 0 0 # CT + 315 10 2 0.060000 27.409999847 45.442001343 49.139999390 0 0 0 # HC + 316 10 2 0.060000 27.247999191 45.858001709 50.830001831 0 0 0 # HC + 317 10 1 -0.180000 27.743000031 43.797000885 50.479999542 0 0 0 # CT + 318 10 2 0.060000 28.146999359 43.645999908 51.459999084 0 0 0 # HC + 319 10 2 0.060000 28.309000015 43.231998444 49.769001007 0 0 0 # HC + 320 10 2 0.060000 26.722999573 43.473999023 50.460998535 0 0 0 # HC + 321 11 1 -0.180000 70.352996826 66.314002991 24.617000580 0 0 0 # CT + 322 11 2 0.060000 70.296997070 66.897003174 23.722999573 0 0 0 # HC + 323 11 2 0.060000 70.294998169 66.958000183 25.468999863 0 0 0 # HC + 324 11 2 0.060000 71.279998779 65.779998779 24.635999680 0 0 0 # HC + 325 11 1 -0.120000 69.183998108 65.310997009 24.649999619 0 0 0 # CT + 326 11 2 0.060000 69.241996765 64.666999817 23.798999786 0 0 0 # HC + 327 11 2 0.060000 69.240997314 64.725997925 25.545000076 0 0 0 # HC + 328 11 1 -0.120000 67.849998474 66.080001831 24.622999191 0 0 0 # CT + 329 11 2 0.060000 67.791999817 66.664001465 23.729000092 0 0 0 # HC + 330 11 2 0.060000 67.791000366 66.723999023 25.475999832 0 0 0 # HC + 331 11 1 -0.120000 66.680000305 65.078002930 24.656999588 0 0 0 # CT + 332 11 2 0.060000 66.736000061 64.492996216 25.552000046 0 0 0 # HC + 333 11 2 0.060000 66.737998962 64.432998657 23.805000305 0 0 0 # HC + 334 11 1 -0.120000 65.345001221 65.846000671 24.629999161 0 0 0 # CT + 335 11 2 0.060000 65.288002014 66.430000305 23.735000610 0 0 0 # HC + 336 11 2 0.060000 65.287002563 66.490997314 25.481000900 0 0 0 # HC + 337 11 1 -0.120000 64.176002502 64.844001770 24.663000107 0 0 0 # CT + 338 11 2 0.060000 64.232002258 64.259002686 25.556999207 0 0 0 # HC + 339 11 2 0.060000 64.235000610 64.198997498 23.811000824 0 0 0 # HC + 340 11 1 -0.120000 62.841999054 65.611999512 24.635999680 0 0 0 # CT + 341 11 2 0.060000 62.784999847 66.195999146 23.740999222 0 0 0 # HC + 342 11 2 0.060000 62.784000397 66.257003784 25.486999512 0 0 0 # HC + 343 11 1 -0.120000 61.672000885 64.610000610 24.669000626 0 0 0 # CT + 344 11 2 0.060000 61.729000092 64.025001526 25.562999725 0 0 0 # HC + 345 11 2 0.060000 61.729999542 63.965999603 23.816999435 0 0 0 # HC + 346 11 1 -0.120000 60.338001251 65.378997803 24.642000198 0 0 0 # CT + 347 11 2 0.060000 60.279998779 65.962997437 23.746999741 0 0 0 # HC + 348 11 2 0.060000 60.278999329 66.023002625 25.493999481 0 0 0 # HC + 349 11 1 -0.180000 59.167999268 64.376998901 24.676000595 0 0 0 # CT + 350 11 2 0.060000 59.223999023 63.791999817 25.569999695 0 0 0 # HC + 351 11 2 0.060000 59.226001740 63.731998444 23.822999954 0 0 0 # HC + 352 11 2 0.060000 58.241001129 64.911003113 24.656999588 0 0 0 # HC + 353 12 1 -0.180000 56.131999969 20.805000305 49.959999084 0 0 0 # CT + 354 12 2 0.060000 56.470001221 19.933000565 49.441001892 0 0 0 # HC + 355 12 2 0.060000 56.972999573 21.329000473 50.362998962 0 0 0 # HC + 356 12 2 0.060000 55.477001190 20.516000748 50.755001068 0 0 0 # HC + 357 12 1 -0.120000 55.375999451 21.722999573 48.980998993 0 0 0 # CT + 358 12 2 0.060000 54.534999847 21.198999405 48.577999115 0 0 0 # HC + 359 12 2 0.060000 55.036998749 22.594999313 49.500000000 0 0 0 # HC + 360 12 1 -0.120000 56.318000793 22.139999390 47.837001801 0 0 0 # CT + 361 12 2 0.060000 56.657001495 21.267999649 47.318000793 0 0 0 # HC + 362 12 2 0.060000 57.159000397 22.665000916 48.241001129 0 0 0 # HC + 363 12 1 -0.120000 55.562999725 23.059000015 46.858001709 0 0 0 # CT + 364 12 2 0.060000 55.222999573 23.930999756 47.376998901 0 0 0 # HC + 365 12 2 0.060000 54.722000122 22.534000397 46.455001831 0 0 0 # HC + 366 12 1 -0.120000 56.505001068 23.475000381 45.714000702 0 0 0 # CT + 367 12 2 0.060000 56.844001770 22.603000641 45.194999695 0 0 0 # HC + 368 12 2 0.060000 57.346000671 23.999000549 46.117000580 0 0 0 # HC + 369 12 1 -0.120000 55.749000549 24.392999649 44.736000061 0 0 0 # CT + 370 12 2 0.060000 55.409999847 25.266000748 45.254001617 0 0 0 # HC + 371 12 2 0.060000 54.908000946 23.868999481 44.332000732 0 0 0 # HC + 372 12 1 -0.120000 56.691001892 24.809999466 43.590999603 0 0 0 # CT + 373 12 2 0.060000 57.028999329 23.937999725 43.071998596 0 0 0 # HC + 374 12 2 0.060000 57.532001495 25.333999634 43.993999481 0 0 0 # HC + 375 12 1 -0.120000 55.935001373 25.728000641 42.611999512 0 0 0 # CT + 376 12 2 0.060000 55.596000671 26.600999832 43.131000519 0 0 0 # HC + 377 12 2 0.060000 55.094001770 25.204000473 42.208999634 0 0 0 # HC + 378 12 1 -0.120000 56.877998352 26.145000458 41.467998505 0 0 0 # CT + 379 12 2 0.060000 57.215999603 25.273000717 40.949001312 0 0 0 # HC + 380 12 2 0.060000 57.719001770 26.670000076 41.870998383 0 0 0 # HC + 381 12 1 -0.180000 56.122001648 27.063999176 40.488998413 0 0 0 # CT + 382 12 2 0.060000 55.783000946 27.936000824 41.007999420 0 0 0 # HC + 383 12 2 0.060000 55.280998230 26.538999557 40.084999084 0 0 0 # HC + 384 12 2 0.060000 56.777000427 27.353000641 39.694000244 0 0 0 # HC + 385 13 1 -0.180000 49.430999756 37.528999329 75.371002197 0 0 0 # CT + 386 13 2 0.060000 49.006999969 37.609001160 76.349998474 0 0 0 # HC + 387 13 2 0.060000 48.668998718 37.687000275 74.638000488 0 0 0 # HC + 388 13 2 0.060000 49.851001740 36.553001404 75.245002747 0 0 0 # HC + 389 13 1 -0.120000 50.535999298 38.588001251 75.200996399 0 0 0 # CT + 390 13 2 0.060000 51.298000336 38.430000305 75.934997559 0 0 0 # HC + 391 13 2 0.060000 50.960998535 38.506999969 74.222000122 0 0 0 # HC + 392 13 1 -0.120000 49.930999756 39.993000031 75.384002686 0 0 0 # CT + 393 13 2 0.060000 49.506999969 40.074001312 76.361999512 0 0 0 # HC + 394 13 2 0.060000 49.168998718 40.151000977 74.649002075 0 0 0 # HC + 395 13 1 -0.120000 51.034999847 41.053001404 75.211997986 0 0 0 # CT + 396 13 2 0.060000 51.459999084 40.972000122 74.234001160 0 0 0 # HC + 397 13 2 0.060000 51.798000336 40.895000458 75.946998596 0 0 0 # HC + 398 13 1 -0.120000 50.430999756 42.458000183 75.394996643 0 0 0 # CT + 399 13 2 0.060000 50.006999969 42.539001465 76.373001099 0 0 0 # HC + 400 13 2 0.060000 49.668998718 42.616001129 74.661003113 0 0 0 # HC + 401 13 1 -0.120000 51.535999298 43.516998291 75.224998474 0 0 0 # CT + 402 13 2 0.060000 51.959999084 43.437000275 74.246002197 0 0 0 # HC + 403 13 2 0.060000 52.298000336 43.359001160 75.958000183 0 0 0 # HC + 404 13 1 -0.120000 50.930999756 44.922000885 75.406997681 0 0 0 # CT + 405 13 2 0.060000 50.506999969 45.002998352 76.386001587 0 0 0 # HC + 406 13 2 0.060000 50.168998718 45.080001831 74.672996521 0 0 0 # HC + 407 13 1 -0.120000 52.035999298 45.981998444 75.236999512 0 0 0 # CT + 408 13 2 0.060000 52.460998535 45.901000977 74.258003235 0 0 0 # HC + 409 13 2 0.060000 52.798000336 45.824001312 75.971000671 0 0 0 # HC + 410 13 1 -0.120000 51.430999756 47.387001038 75.418998718 0 0 0 # CT + 411 13 2 0.060000 51.006999969 47.467998505 76.398002625 0 0 0 # HC + 412 13 2 0.060000 50.668998718 47.544998169 74.684997559 0 0 0 # HC + 413 13 1 -0.180000 52.534999847 48.446998596 75.248001099 0 0 0 # CT + 414 13 2 0.060000 52.959999084 48.366001129 74.268997192 0 0 0 # HC + 415 13 2 0.060000 53.298000336 48.289001465 75.983001709 0 0 0 # HC + 416 13 2 0.060000 52.115001678 49.423000336 75.375000000 0 0 0 # HC + 417 14 1 -0.180000 12.800000191 32.312000275 41.147998810 0 0 0 # CT + 418 14 2 0.060000 12.821000099 33.001998901 40.331001282 0 0 0 # HC + 419 14 2 0.060000 13.067000389 32.819999695 42.050998688 0 0 0 # HC + 420 14 2 0.060000 13.496999741 31.520999908 40.965000153 0 0 0 # HC + 421 14 1 -0.120000 11.383000374 31.724000931 41.287998199 0 0 0 # CT + 422 14 2 0.060000 11.116999626 31.216999054 40.384998322 0 0 0 # HC + 423 14 2 0.060000 11.362000465 31.033000946 42.104999542 0 0 0 # HC + 424 14 1 -0.120000 10.380000114 32.862998962 41.551998138 0 0 0 # CT + 425 14 2 0.060000 10.401000023 33.553001404 40.735000610 0 0 0 # HC + 426 14 2 0.060000 10.647000313 33.369998932 42.456001282 0 0 0 # HC + 427 14 1 -0.120000 8.963000298 32.276000977 41.693000793 0 0 0 # CT + 428 14 2 0.060000 8.942000389 31.584999084 42.509998322 0 0 0 # HC + 429 14 2 0.060000 8.696999550 31.767999649 40.789001465 0 0 0 # HC + 430 14 1 -0.120000 7.960000038 33.414001465 41.957000732 0 0 0 # CT + 431 14 2 0.060000 7.980000019 34.104999542 41.139999390 0 0 0 # HC + 432 14 2 0.060000 8.227000237 33.922000885 42.860000610 0 0 0 # HC + 433 14 1 -0.120000 6.543000221 32.826999664 42.097000122 0 0 0 # CT + 434 14 2 0.060000 6.521999836 32.137001038 42.914001465 0 0 0 # HC + 435 14 2 0.060000 6.276999950 32.319000244 41.194000244 0 0 0 # HC + 436 14 1 -0.120000 5.539999962 33.965000153 42.361000061 0 0 0 # CT + 437 14 2 0.060000 5.560999870 34.655998230 41.543998718 0 0 0 # HC + 438 14 2 0.060000 5.807000160 34.472999573 43.263999939 0 0 0 # HC + 439 14 1 -0.120000 4.123000145 33.379001617 42.500999451 0 0 0 # CT + 440 14 2 0.060000 4.102000237 32.687999725 43.318000793 0 0 0 # HC + 441 14 2 0.060000 3.857000113 32.870998383 41.597999573 0 0 0 # HC + 442 14 1 -0.120000 3.119999886 34.516998291 42.764999390 0 0 0 # CT + 443 14 2 0.060000 3.140000105 35.207000732 41.948001862 0 0 0 # HC + 444 14 2 0.060000 3.387000084 35.025001526 43.668998718 0 0 0 # HC + 445 14 1 -0.180000 1.702999949 33.930000305 42.905998230 0 0 0 # CT + 446 14 2 0.060000 1.682000041 33.238998413 43.722999573 0 0 0 # HC + 447 14 2 0.060000 1.435999990 33.423000336 42.001998901 0 0 0 # HC + 448 14 2 0.060000 1.006000042 34.721000671 43.090000153 0 0 0 # HC + 449 15 1 -0.180000 47.393001556 45.785999298 31.452999115 0 0 0 # CT + 450 15 2 0.060000 46.657001495 45.712001801 32.224998474 0 0 0 # HC + 451 15 2 0.060000 47.425998688 46.790000916 31.084999084 0 0 0 # HC + 452 15 2 0.060000 47.138000488 45.122001648 30.653999329 0 0 0 # HC + 453 15 1 -0.120000 48.771999359 45.401000977 32.020000458 0 0 0 # CT + 454 15 2 0.060000 48.738998413 44.396999359 32.387001038 0 0 0 # HC + 455 15 2 0.060000 49.508998871 45.473999023 31.246999741 0 0 0 # HC + 456 15 1 -0.120000 49.138999939 46.358001709 33.169998169 0 0 0 # CT + 457 15 2 0.060000 48.402999878 46.284000397 33.943000793 0 0 0 # HC + 458 15 2 0.060000 49.172000885 47.361999512 32.801998138 0 0 0 # HC + 459 15 1 -0.120000 50.519001007 45.973999023 33.736999512 0 0 0 # CT + 460 15 2 0.060000 51.255001068 46.047000885 32.964000702 0 0 0 # HC + 461 15 2 0.060000 50.485000610 44.970001221 34.104999542 0 0 0 # HC + 462 15 1 -0.120000 50.884998322 46.930000305 34.887001038 0 0 0 # CT + 463 15 2 0.060000 50.148998260 46.856998444 35.659999847 0 0 0 # HC + 464 15 2 0.060000 50.917999268 47.933998108 34.519001007 0 0 0 # HC + 465 15 1 -0.120000 52.263999939 46.544998169 35.452999115 0 0 0 # CT + 466 15 2 0.060000 53.000999451 46.618999481 34.680999756 0 0 0 # HC + 467 15 2 0.060000 52.230998993 45.541999817 35.820999146 0 0 0 # HC + 468 15 1 -0.120000 52.631000519 47.501998901 36.604000092 0 0 0 # CT + 469 15 2 0.060000 51.895000458 47.429000854 37.376998901 0 0 0 # HC + 470 15 2 0.060000 52.662998199 48.506000519 36.236000061 0 0 0 # HC + 471 15 1 -0.120000 54.009998322 47.118000031 37.171001434 0 0 0 # CT + 472 15 2 0.060000 54.747001648 47.189998627 36.397998810 0 0 0 # HC + 473 15 2 0.060000 53.977001190 46.113998413 37.539001465 0 0 0 # HC + 474 15 1 -0.120000 54.376998901 48.074001312 38.320999146 0 0 0 # CT + 475 15 2 0.060000 53.640998840 48.000999451 39.094001770 0 0 0 # HC + 476 15 2 0.060000 54.409999847 49.077999115 37.952999115 0 0 0 # HC + 477 15 1 -0.180000 55.756999969 47.689998627 38.888000488 0 0 0 # CT + 478 15 2 0.060000 56.493000031 47.763000488 38.115001678 0 0 0 # HC + 479 15 2 0.060000 55.722999573 46.686000824 39.256000519 0 0 0 # HC + 480 15 2 0.060000 56.011001587 48.354999542 39.687000275 0 0 0 # HC + 481 16 1 -0.180000 58.506000519 18.975000381 14.218999863 0 0 0 # CT + 482 16 2 0.060000 59.082000732 19.497999191 14.953000069 0 0 0 # HC + 483 16 2 0.060000 58.683998108 19.402000427 13.253999710 0 0 0 # HC + 484 16 2 0.060000 57.466999054 19.054000854 14.458000183 0 0 0 # HC + 485 16 1 -0.120000 58.917999268 17.490999222 14.206999779 0 0 0 # CT + 486 16 2 0.060000 58.740001678 17.063999176 15.170999527 0 0 0 # HC + 487 16 2 0.060000 58.340999603 16.965999603 13.472999573 0 0 0 # HC + 488 16 1 -0.120000 60.414001465 17.375999451 13.862000465 0 0 0 # CT + 489 16 2 0.060000 60.991001129 17.899999619 14.595999718 0 0 0 # HC + 490 16 2 0.060000 60.590999603 17.802999496 12.895999908 0 0 0 # HC + 491 16 1 -0.120000 60.826000214 15.892000198 13.848999977 0 0 0 # CT + 492 16 2 0.060000 60.250000000 15.368000031 13.114999771 0 0 0 # HC + 493 16 2 0.060000 60.648998260 15.465000153 14.814000130 0 0 0 # HC + 494 16 1 -0.120000 62.323001862 15.777999878 13.503999710 0 0 0 # CT + 495 16 2 0.060000 62.898998260 16.301000595 14.237999916 0 0 0 # HC + 496 16 2 0.060000 62.500000000 16.204999924 12.538999557 0 0 0 # HC + 497 16 1 -0.120000 62.734001160 14.293999672 13.491999626 0 0 0 # CT + 498 16 2 0.060000 62.159000397 13.769000053 12.758000374 0 0 0 # HC + 499 16 2 0.060000 62.556999207 13.866999626 14.456999779 0 0 0 # HC + 500 16 1 -0.120000 64.231002808 14.178999901 13.147000313 0 0 0 # CT + 501 16 2 0.060000 64.806999207 14.703000069 13.880999565 0 0 0 # HC + 502 16 2 0.060000 64.407997131 14.607000351 12.182999611 0 0 0 # HC + 503 16 1 -0.120000 64.642997742 12.694999695 13.135000229 0 0 0 # CT + 504 16 2 0.060000 64.066001892 12.170999527 12.402000427 0 0 0 # HC + 505 16 2 0.060000 64.464996338 12.267999649 14.100000381 0 0 0 # HC + 506 16 1 -0.120000 66.138999939 12.581000328 12.789999962 0 0 0 # CT + 507 16 2 0.060000 66.716003418 13.104000092 13.524000168 0 0 0 # HC + 508 16 2 0.060000 66.316001892 13.008000374 11.824999809 0 0 0 # HC + 509 16 1 -0.180000 66.551002502 11.097000122 12.777000427 0 0 0 # CT + 510 16 2 0.060000 65.974998474 10.571999550 12.043999672 0 0 0 # HC + 511 16 2 0.060000 66.374000549 10.670000076 13.743000031 0 0 0 # HC + 512 16 2 0.060000 67.591003418 11.017000198 12.538000107 0 0 0 # HC + 513 17 1 -0.180000 35.495998383 25.128000259 38.900001526 0 0 0 # CT + 514 17 2 0.060000 35.126998901 24.774000168 39.839000702 0 0 0 # HC + 515 17 2 0.060000 34.724998474 25.055999756 38.161998749 0 0 0 # HC + 516 17 2 0.060000 36.333000183 24.533000946 38.598999023 0 0 0 # HC + 517 17 1 -0.120000 35.936000824 26.597000122 39.041999817 0 0 0 # CT + 518 17 2 0.060000 36.708000183 26.669000626 39.778999329 0 0 0 # HC + 519 17 2 0.060000 36.306999207 26.951000214 38.102001190 0 0 0 # HC + 520 17 1 -0.120000 34.731998444 27.452999115 39.473999023 0 0 0 # CT + 521 17 2 0.060000 34.361000061 27.100000381 40.412998199 0 0 0 # HC + 522 17 2 0.060000 33.959999084 27.381999969 38.735000610 0 0 0 # HC + 523 17 1 -0.120000 35.171001434 28.923000336 39.615001678 0 0 0 # CT + 524 17 2 0.060000 35.541999817 29.277000427 38.675998688 0 0 0 # HC + 525 17 2 0.060000 35.942001343 28.995000839 40.353000641 0 0 0 # HC + 526 17 1 -0.120000 33.965999603 29.780000687 40.047000885 0 0 0 # CT + 527 17 2 0.060000 33.596000671 29.426000595 40.986000061 0 0 0 # HC + 528 17 2 0.060000 33.194000244 29.708000183 39.310001373 0 0 0 # HC + 529 17 1 -0.120000 34.405998230 31.249000549 40.188999176 0 0 0 # CT + 530 17 2 0.060000 34.776000977 31.603000641 39.250000000 0 0 0 # HC + 531 17 2 0.060000 35.176998138 31.319999695 40.926998138 0 0 0 # HC + 532 17 1 -0.120000 33.201000214 32.104999542 40.620998383 0 0 0 # CT + 533 17 2 0.060000 32.831001282 31.752000809 41.560001373 0 0 0 # HC + 534 17 2 0.060000 32.430000305 32.033000946 39.883998871 0 0 0 # HC + 535 17 1 -0.120000 33.640998840 33.575000763 40.763000488 0 0 0 # CT + 536 17 2 0.060000 34.012001038 33.929000854 39.824001312 0 0 0 # HC + 537 17 2 0.060000 34.411998749 33.645999908 41.500999451 0 0 0 # HC + 538 17 1 -0.120000 32.436000824 34.430999756 41.194999695 0 0 0 # CT + 539 17 2 0.060000 32.064998627 34.077999115 42.134998322 0 0 0 # HC + 540 17 2 0.060000 31.663999557 34.360000610 40.457000732 0 0 0 # HC + 541 17 1 -0.180000 32.875000000 35.901000977 41.337001801 0 0 0 # CT + 542 17 2 0.060000 33.245998383 36.255001068 40.396999359 0 0 0 # HC + 543 17 2 0.060000 33.646999359 35.972000122 42.075000763 0 0 0 # HC + 544 17 2 0.060000 32.037998199 36.495998383 41.637001038 0 0 0 # HC + 545 18 1 -0.180000 18.290000916 20.462999344 36.216999054 0 0 0 # CT + 546 18 2 0.060000 18.412000656 19.607999802 36.847999573 0 0 0 # HC + 547 18 2 0.060000 17.256000519 20.583000183 35.974998474 0 0 0 # HC + 548 18 2 0.060000 18.854000092 20.325000763 35.318000793 0 0 0 # HC + 549 18 1 -0.120000 18.795999527 21.718999863 36.951999664 0 0 0 # CT + 550 18 2 0.060000 19.829999924 21.597999573 37.194000244 0 0 0 # HC + 551 18 2 0.060000 18.674999237 22.573999405 36.319999695 0 0 0 # HC + 552 18 1 -0.120000 17.983999252 21.916999817 38.244998932 0 0 0 # CT + 553 18 2 0.060000 18.106000900 21.062000275 38.876998901 0 0 0 # HC + 554 18 2 0.060000 16.948999405 22.038000107 38.001998901 0 0 0 # HC + 555 18 1 -0.120000 18.489000320 23.173999786 38.979999542 0 0 0 # CT + 556 18 2 0.060000 18.368000031 24.028999329 38.347999573 0 0 0 # HC + 557 18 2 0.060000 19.524000168 23.052000046 39.222999573 0 0 0 # HC + 558 18 1 -0.120000 17.677000046 23.371999741 40.273998260 0 0 0 # CT + 559 18 2 0.060000 17.798000336 22.517000198 40.905998230 0 0 0 # HC + 560 18 2 0.060000 16.642000198 23.493000031 40.030998230 0 0 0 # HC + 561 18 1 -0.120000 18.181999207 24.628000259 41.007999420 0 0 0 # CT + 562 18 2 0.060000 18.061000824 25.483999252 40.376998901 0 0 0 # HC + 563 18 2 0.060000 19.216999054 24.506999969 41.250999451 0 0 0 # HC + 564 18 1 -0.120000 17.371000290 24.826000214 42.301998138 0 0 0 # CT + 565 18 2 0.060000 17.492000580 23.972000122 42.933998108 0 0 0 # HC + 566 18 2 0.060000 16.336000443 24.947000504 42.058998108 0 0 0 # HC + 567 18 1 -0.120000 17.875999451 26.082000732 43.036998749 0 0 0 # CT + 568 18 2 0.060000 17.754999161 26.937999725 42.404998779 0 0 0 # HC + 569 18 2 0.060000 18.910999298 25.961999893 43.279998779 0 0 0 # HC + 570 18 1 -0.120000 17.065000534 26.281000137 44.331001282 0 0 0 # CT + 571 18 2 0.060000 17.186000824 25.426000595 44.963001251 0 0 0 # HC + 572 18 2 0.060000 16.028999329 26.402000427 44.088001251 0 0 0 # HC + 573 18 1 -0.180000 17.569000244 27.538000107 45.064998627 0 0 0 # CT + 574 18 2 0.060000 17.447999954 28.392999649 44.433998108 0 0 0 # HC + 575 18 2 0.060000 18.604000092 27.416000366 45.308998108 0 0 0 # HC + 576 18 2 0.060000 17.004999161 27.674999237 45.964000702 0 0 0 # HC + 577 19 1 -0.180000 26.207000732 12.336999893 71.440002441 0 0 0 # CT + 578 19 2 0.060000 26.041999817 13.352999687 71.148002625 0 0 0 # HC + 579 19 2 0.060000 25.445999146 12.034000397 72.126998901 0 0 0 # HC + 580 19 2 0.060000 27.165000916 12.251999855 71.907997131 0 0 0 # HC + 581 19 1 -0.120000 26.163000107 11.432000160 70.194000244 0 0 0 # CT + 582 19 2 0.060000 26.923999786 11.734000206 69.505996704 0 0 0 # HC + 583 19 2 0.060000 26.329000473 10.416000366 70.486000061 0 0 0 # HC + 584 19 1 -0.120000 24.784000397 11.553999901 69.519996643 0 0 0 # CT + 585 19 2 0.060000 24.618000031 12.569000244 69.227996826 0 0 0 # HC + 586 19 2 0.060000 24.021999359 11.250000000 70.208999634 0 0 0 # HC + 587 19 1 -0.120000 24.739000320 10.647999763 68.275001526 0 0 0 # CT + 588 19 2 0.060000 24.905000687 9.631999969 68.567001343 0 0 0 # HC + 589 19 2 0.060000 25.500000000 10.951000214 67.586997986 0 0 0 # HC + 590 19 1 -0.120000 23.358999252 10.770000458 67.600997925 0 0 0 # CT + 591 19 2 0.060000 23.193000793 11.784999847 67.308998108 0 0 0 # HC + 592 19 2 0.060000 22.597999573 10.467000008 68.289001465 0 0 0 # HC + 593 19 1 -0.120000 23.315999985 9.864999771 66.356002808 0 0 0 # CT + 594 19 2 0.060000 23.481000900 8.847999573 66.647003174 0 0 0 # HC + 595 19 2 0.060000 24.076999664 10.166999817 65.667999268 0 0 0 # HC + 596 19 1 -0.120000 21.936000824 9.986000061 65.681999207 0 0 0 # CT + 597 19 2 0.060000 21.770000458 11.001999855 65.389999390 0 0 0 # HC + 598 19 2 0.060000 21.174999237 9.684000015 66.370002747 0 0 0 # HC + 599 19 1 -0.120000 21.892000198 9.081000328 64.435997009 0 0 0 # CT + 600 19 2 0.060000 22.058000565 8.064999580 64.727996826 0 0 0 # HC + 601 19 2 0.060000 22.652999878 9.383999825 63.749000549 0 0 0 # HC + 602 19 1 -0.120000 20.511999130 9.203000069 63.763000488 0 0 0 # CT + 603 19 2 0.060000 20.346000671 10.218999863 63.471000671 0 0 0 # HC + 604 19 2 0.060000 19.750999451 8.899999619 64.450996399 0 0 0 # HC + 605 19 1 -0.180000 20.466999054 8.296999931 62.516998291 0 0 0 # CT + 606 19 2 0.060000 20.634000778 7.281000137 62.808998108 0 0 0 # HC + 607 19 2 0.060000 21.229000092 8.600999832 61.828998566 0 0 0 # HC + 608 19 2 0.060000 19.509000778 8.381999969 62.048999786 0 0 0 # HC + 609 20 1 -0.180000 77.057998657 61.977001190 18.500999451 0 0 0 # CT + 610 20 2 0.060000 77.374000549 60.978000641 18.287000656 0 0 0 # HC + 611 20 2 0.060000 77.679000854 62.668998718 17.971000671 0 0 0 # HC + 612 20 2 0.060000 77.138999939 62.159000397 19.552000046 0 0 0 # HC + 613 20 1 -0.120000 75.594001770 62.159000397 18.059999466 0 0 0 # CT + 614 20 2 0.060000 74.972999573 61.466999054 18.590000153 0 0 0 # HC + 615 20 2 0.060000 75.277999878 63.158000946 18.274999619 0 0 0 # HC + 616 20 1 -0.120000 75.477996826 61.896999359 16.547000885 0 0 0 # CT + 617 20 2 0.060000 75.793998718 60.897998810 16.332000732 0 0 0 # HC + 618 20 2 0.060000 76.098999023 62.590000153 16.017000198 0 0 0 # HC + 619 20 1 -0.120000 74.013999939 62.080001831 16.104999542 0 0 0 # CT + 620 20 2 0.060000 73.697998047 63.078998566 16.319000244 0 0 0 # HC + 621 20 2 0.060000 73.392997742 61.387001038 16.635000229 0 0 0 # HC + 622 20 1 -0.120000 73.898002625 61.818000793 14.590999603 0 0 0 # CT + 623 20 2 0.060000 74.213996887 60.819000244 14.376999855 0 0 0 # HC + 624 20 2 0.060000 74.518997192 62.509998322 14.060999870 0 0 0 # HC + 625 20 1 -0.120000 72.433998108 62.000000000 14.149999619 0 0 0 # CT + 626 20 2 0.060000 72.117996216 62.999000549 14.364000320 0 0 0 # HC + 627 20 2 0.060000 71.813003540 61.307998657 14.680000305 0 0 0 # HC + 628 20 1 -0.120000 72.318000793 61.737998962 12.637000084 0 0 0 # CT + 629 20 2 0.060000 72.634002686 60.738998413 12.421999931 0 0 0 # HC + 630 20 2 0.060000 72.939002991 62.430000305 12.107000351 0 0 0 # HC + 631 20 1 -0.120000 70.853996277 61.919998169 12.194999695 0 0 0 # CT + 632 20 2 0.060000 70.537002563 62.918998718 12.409999847 0 0 0 # HC + 633 20 2 0.060000 70.233001709 61.228000641 12.725000381 0 0 0 # HC + 634 20 1 -0.120000 70.737998962 61.659000397 10.682000160 0 0 0 # CT + 635 20 2 0.060000 71.053001404 60.659000397 10.467000008 0 0 0 # HC + 636 20 2 0.060000 71.359001160 62.351001740 10.152000427 0 0 0 # HC + 637 20 1 -0.180000 69.274002075 61.840999603 10.239999771 0 0 0 # CT + 638 20 2 0.060000 68.957000732 62.840000153 10.454999924 0 0 0 # HC + 639 20 2 0.060000 68.652999878 61.147998810 10.770000458 0 0 0 # HC + 640 20 2 0.060000 69.193000793 61.659000397 9.187999725 0 0 0 # HC + 641 21 1 -0.180000 62.293998718 50.951999664 18.778999329 0 0 0 # CT + 642 21 2 0.060000 62.948001862 51.629001617 19.285999298 0 0 0 # HC + 643 21 2 0.060000 62.224998474 51.226001740 17.747999191 0 0 0 # HC + 644 21 2 0.060000 61.321998596 50.993999481 19.225000381 0 0 0 # HC + 645 21 1 -0.120000 62.847999573 49.520000458 18.895000458 0 0 0 # CT + 646 21 2 0.060000 62.916999817 49.245998383 19.926000595 0 0 0 # HC + 647 21 2 0.060000 62.194000244 48.840999603 18.388999939 0 0 0 # HC + 648 21 1 -0.120000 64.247001648 49.458999634 18.253000259 0 0 0 # CT + 649 21 2 0.060000 64.902000427 50.136001587 18.760000229 0 0 0 # HC + 650 21 2 0.060000 64.178001404 49.731998444 17.221000671 0 0 0 # HC + 651 21 1 -0.120000 64.802001953 48.026000977 18.368000031 0 0 0 # CT + 652 21 2 0.060000 64.148002625 47.347999573 17.861000061 0 0 0 # HC + 653 21 2 0.060000 64.871002197 47.751998901 19.399999619 0 0 0 # HC + 654 21 1 -0.120000 66.200996399 47.965000153 17.725999832 0 0 0 # CT + 655 21 2 0.060000 66.856002808 48.643001556 18.232000351 0 0 0 # HC + 656 21 2 0.060000 66.133003235 48.238998413 16.694000244 0 0 0 # HC + 657 21 1 -0.120000 66.755996704 46.533000946 17.841999054 0 0 0 # CT + 658 21 2 0.060000 66.101997375 45.854999542 17.334999084 0 0 0 # HC + 659 21 2 0.060000 66.823997498 46.258998871 18.872999191 0 0 0 # HC + 660 21 1 -0.120000 68.153999329 46.472000122 17.200000763 0 0 0 # CT + 661 21 2 0.060000 68.808998108 47.148998260 17.707000732 0 0 0 # HC + 662 21 2 0.060000 68.085998535 46.745998383 16.167999268 0 0 0 # HC + 663 21 1 -0.120000 68.709999084 45.040000916 17.315000534 0 0 0 # CT + 664 21 2 0.060000 68.055000305 44.361000061 16.809000015 0 0 0 # HC + 665 21 2 0.060000 68.777999878 44.765998840 18.347000122 0 0 0 # HC + 666 21 1 -0.120000 70.109001160 44.979000092 16.673999786 0 0 0 # CT + 667 21 2 0.060000 70.763999939 45.655998230 17.180000305 0 0 0 # HC + 668 21 2 0.060000 70.040000916 45.251998901 15.640999794 0 0 0 # HC + 669 21 1 -0.180000 70.664001465 43.546001434 16.788000107 0 0 0 # CT + 670 21 2 0.060000 70.009002686 42.868000031 16.281999588 0 0 0 # HC + 671 21 2 0.060000 70.733001709 43.272998810 17.819999695 0 0 0 # HC + 672 21 2 0.060000 71.636001587 43.504001617 16.341999054 0 0 0 # HC + 673 22 1 -0.180000 29.871999741 4.197999954 39.465000153 0 0 0 # CT + 674 22 2 0.060000 30.198999405 4.047999859 40.472000122 0 0 0 # HC + 675 22 2 0.060000 28.843999863 3.917000055 39.376998901 0 0 0 # HC + 676 22 2 0.060000 30.464000702 3.598000050 38.805999756 0 0 0 # HC + 677 22 1 -0.120000 30.033000946 5.683000088 39.089000702 0 0 0 # CT + 678 22 2 0.060000 31.061000824 5.964000225 39.175998688 0 0 0 # HC + 679 22 2 0.060000 29.707000732 5.833000183 38.080001831 0 0 0 # HC + 680 22 1 -0.120000 29.181999207 6.546999931 40.037998199 0 0 0 # CT + 681 22 2 0.060000 29.507999420 6.397999763 41.044998169 0 0 0 # HC + 682 22 2 0.060000 28.152000427 6.265999794 39.949001312 0 0 0 # HC + 683 22 1 -0.120000 29.340999603 8.031999588 39.660999298 0 0 0 # CT + 684 22 2 0.060000 29.014999390 8.182000160 38.652999878 0 0 0 # HC + 685 22 2 0.060000 30.370000839 8.312999725 39.750000000 0 0 0 # HC + 686 22 1 -0.120000 28.489000320 8.895999908 40.610000610 0 0 0 # CT + 687 22 2 0.060000 28.815999985 8.746999741 41.618000031 0 0 0 # HC + 688 22 2 0.060000 27.461000443 8.614999771 40.521999359 0 0 0 # HC + 689 22 1 -0.120000 28.649999619 10.380999565 40.234001160 0 0 0 # CT + 690 22 2 0.060000 28.323999405 10.531999588 39.226001740 0 0 0 # HC + 691 22 2 0.060000 29.677999496 10.661999702 40.320999146 0 0 0 # HC + 692 22 1 -0.120000 27.798999786 11.244999886 41.181999207 0 0 0 # CT + 693 22 2 0.060000 28.125000000 11.095999718 42.189998627 0 0 0 # HC + 694 22 2 0.060000 26.770000458 10.963999748 41.095001221 0 0 0 # HC + 695 22 1 -0.120000 27.958999634 12.729999542 40.806999207 0 0 0 # CT + 696 22 2 0.060000 27.632999420 12.880000114 39.798000336 0 0 0 # HC + 697 22 2 0.060000 28.986999512 13.010999680 40.894001007 0 0 0 # HC + 698 22 1 -0.120000 27.107000351 13.593999863 41.756000519 0 0 0 # CT + 699 22 2 0.060000 27.434000015 13.444999695 42.763000488 0 0 0 # HC + 700 22 2 0.060000 26.077999115 13.312999725 41.666999817 0 0 0 # HC + 701 22 1 -0.180000 27.267000198 15.079999924 41.379001617 0 0 0 # CT + 702 22 2 0.060000 26.940999985 15.229999542 40.370998383 0 0 0 # HC + 703 22 2 0.060000 28.295999527 15.361000061 41.467998505 0 0 0 # HC + 704 22 2 0.060000 26.674999237 15.680000305 42.039001465 0 0 0 # HC + 705 23 1 -0.180000 24.801000595 49.486999512 50.818000793 0 0 0 # CT + 706 23 2 0.060000 23.951999664 50.083999634 50.558998108 0 0 0 # HC + 707 23 2 0.060000 24.725000381 49.180999756 51.840000153 0 0 0 # HC + 708 23 2 0.060000 25.694000244 50.062000275 50.683998108 0 0 0 # HC + 709 23 1 -0.120000 24.850999832 48.243000031 49.911998749 0 0 0 # CT + 710 23 2 0.060000 24.927999496 48.549999237 48.889999390 0 0 0 # HC + 711 23 2 0.060000 25.701999664 47.646999359 50.169998169 0 0 0 # HC + 712 23 1 -0.120000 23.565999985 47.416999817 50.104999542 0 0 0 # CT + 713 23 2 0.060000 22.715999603 48.012001038 49.846000671 0 0 0 # HC + 714 23 2 0.060000 23.489999771 47.110000610 51.127998352 0 0 0 # HC + 715 23 1 -0.120000 23.615999222 46.172000885 49.200000763 0 0 0 # CT + 716 23 2 0.060000 24.465999603 45.575000763 49.458000183 0 0 0 # HC + 717 23 2 0.060000 23.691999435 46.478000641 48.176998138 0 0 0 # HC + 718 23 1 -0.120000 22.330999374 45.345001221 49.393001556 0 0 0 # CT + 719 23 2 0.060000 21.481000900 45.939998627 49.133998871 0 0 0 # HC + 720 23 2 0.060000 22.253999710 45.039001465 50.415000916 0 0 0 # HC + 721 23 1 -0.120000 22.381000519 44.101001740 48.486999512 0 0 0 # CT + 722 23 2 0.060000 23.229999542 43.504001617 48.744998932 0 0 0 # HC + 723 23 2 0.060000 22.457000732 44.407001495 47.465000153 0 0 0 # HC + 724 23 1 -0.120000 21.096000671 43.273998260 48.680000305 0 0 0 # CT + 725 23 2 0.060000 20.246000290 43.869998932 48.421001434 0 0 0 # HC + 726 23 2 0.060000 21.018999100 42.967998505 49.701999664 0 0 0 # HC + 727 23 1 -0.120000 21.145000458 42.028999329 47.773998260 0 0 0 # CT + 728 23 2 0.060000 21.995000839 41.432998657 48.032001495 0 0 0 # HC + 729 23 2 0.060000 21.222000122 42.334999084 46.751998901 0 0 0 # HC + 730 23 1 -0.120000 19.860000610 41.202999115 47.966999054 0 0 0 # CT + 731 23 2 0.060000 19.010000229 41.798000336 47.708999634 0 0 0 # HC + 732 23 2 0.060000 19.784000397 40.895999908 48.990001678 0 0 0 # HC + 733 23 1 -0.180000 19.909999847 39.958000183 47.062000275 0 0 0 # CT + 734 23 2 0.060000 20.760000229 39.361000061 47.319999695 0 0 0 # HC + 735 23 2 0.060000 19.986000061 40.263999939 46.039001465 0 0 0 # HC + 736 23 2 0.060000 19.017000198 39.382999420 47.195999146 0 0 0 # HC + 737 24 1 -0.180000 14.206000328 25.896999359 58.310001373 0 0 0 # CT + 738 24 2 0.060000 14.444000244 26.542999268 57.491001129 0 0 0 # HC + 739 24 2 0.060000 15.043999672 25.267000198 58.522998810 0 0 0 # HC + 740 24 2 0.060000 13.362000465 25.291999817 58.053001404 0 0 0 # HC + 741 24 1 -0.120000 13.871000290 26.745000839 59.550998688 0 0 0 # CT + 742 24 2 0.060000 13.032999992 27.374000549 59.337001801 0 0 0 # HC + 743 24 2 0.060000 13.631999969 26.099000931 60.369998932 0 0 0 # HC + 744 24 1 -0.120000 15.086000443 27.614999771 59.921001434 0 0 0 # CT + 745 24 2 0.060000 15.324999809 28.260999680 59.102001190 0 0 0 # HC + 746 24 2 0.060000 15.923999786 26.985000610 60.134998322 0 0 0 # HC + 747 24 1 -0.120000 14.751999855 28.461999893 61.162998199 0 0 0 # CT + 748 24 2 0.060000 14.512999535 27.816999435 61.981998444 0 0 0 # HC + 749 24 2 0.060000 13.913999557 29.093000412 60.949001312 0 0 0 # HC + 750 24 1 -0.120000 15.967000008 29.333000183 61.533000946 0 0 0 # CT + 751 24 2 0.060000 16.205999374 29.979000092 60.714000702 0 0 0 # HC + 752 24 2 0.060000 16.805000305 28.702999115 61.745998383 0 0 0 # HC + 753 24 1 -0.120000 15.631999969 30.180000305 62.773998260 0 0 0 # CT + 754 24 2 0.060000 15.394000053 29.534999847 63.594001770 0 0 0 # HC + 755 24 2 0.060000 14.793999672 30.809999466 62.561000824 0 0 0 # HC + 756 24 1 -0.120000 16.847000122 31.051000595 63.144001007 0 0 0 # CT + 757 24 2 0.060000 17.086000443 31.697000504 62.326000214 0 0 0 # HC + 758 24 2 0.060000 17.684999466 30.420999527 63.358001709 0 0 0 # HC + 759 24 1 -0.120000 16.513000488 31.899000168 64.386001587 0 0 0 # CT + 760 24 2 0.060000 16.274000168 31.253000259 65.205001831 0 0 0 # HC + 761 24 2 0.060000 15.675000191 32.527999878 64.171997070 0 0 0 # HC + 762 24 1 -0.120000 17.728000641 32.769001007 64.755996704 0 0 0 # CT + 763 24 2 0.060000 17.966999054 33.415000916 63.937000275 0 0 0 # HC + 764 24 2 0.060000 18.565999985 32.138999939 64.970001221 0 0 0 # HC + 765 24 1 -0.180000 17.393999100 33.616001129 65.998001099 0 0 0 # CT + 766 24 2 0.060000 17.155000687 32.971000671 66.817001343 0 0 0 # HC + 767 24 2 0.060000 16.555999756 34.247001648 65.783996582 0 0 0 # HC + 768 24 2 0.060000 18.238000870 34.221000671 66.254997253 0 0 0 # HC + 769 25 1 -0.180000 17.593000412 59.095001221 17.127000809 0 0 0 # CT + 770 25 2 0.060000 18.533000946 58.743999481 17.495000839 0 0 0 # HC + 771 25 2 0.060000 17.732000351 59.554000854 16.170999527 0 0 0 # HC + 772 25 2 0.060000 17.187999725 59.812000275 17.809999466 0 0 0 # HC + 773 25 1 -0.120000 16.618999481 57.909999847 16.990999222 0 0 0 # CT + 774 25 2 0.060000 16.479999542 57.451000214 17.947000504 0 0 0 # HC + 775 25 2 0.060000 15.678000450 58.261001587 16.622999191 0 0 0 # HC + 776 25 1 -0.120000 17.201999664 56.877998352 16.006999969 0 0 0 # CT + 777 25 2 0.060000 18.142999649 56.526000977 16.375000000 0 0 0 # HC + 778 25 2 0.060000 17.340999603 57.337001801 15.050000191 0 0 0 # HC + 779 25 1 -0.120000 16.228000641 55.693000793 15.869999886 0 0 0 # CT + 780 25 2 0.060000 15.286000252 56.043998718 15.501999855 0 0 0 # HC + 781 25 2 0.060000 16.089000702 55.234001160 16.826999664 0 0 0 # HC + 782 25 1 -0.120000 16.811000824 54.660999298 14.885000229 0 0 0 # CT + 783 25 2 0.060000 17.750999451 54.308998108 15.253000259 0 0 0 # HC + 784 25 2 0.060000 16.950000763 55.119998932 13.928999901 0 0 0 # HC + 785 25 1 -0.120000 15.836999893 53.476001740 14.750000000 0 0 0 # CT + 786 25 2 0.060000 14.895999908 53.826999664 14.380999565 0 0 0 # HC + 787 25 2 0.060000 15.696999550 53.016998291 15.706000328 0 0 0 # HC + 788 25 1 -0.120000 16.419000626 52.444000244 13.765000343 0 0 0 # CT + 789 25 2 0.060000 17.360000610 52.091999054 14.133000374 0 0 0 # HC + 790 25 2 0.060000 16.559000015 52.902999878 12.809000015 0 0 0 # HC + 791 25 1 -0.120000 15.446000099 51.257999420 13.628999710 0 0 0 # CT + 792 25 2 0.060000 14.503999710 51.610000610 13.260999680 0 0 0 # HC + 793 25 2 0.060000 15.305999756 50.799999237 14.585000038 0 0 0 # HC + 794 25 1 -0.120000 16.028999329 50.227001190 12.645000458 0 0 0 # CT + 795 25 2 0.060000 16.968999863 49.875000000 13.012999535 0 0 0 # HC + 796 25 2 0.060000 16.167999268 50.686000824 11.687999725 0 0 0 # HC + 797 25 1 -0.180000 15.055000305 49.041000366 12.508000374 0 0 0 # CT + 798 25 2 0.060000 14.112999916 49.393001556 12.140000343 0 0 0 # HC + 799 25 2 0.060000 14.916000366 48.582000732 13.465000153 0 0 0 # HC + 800 25 2 0.060000 15.460000038 48.325000763 11.824000359 0 0 0 # HC + 801 26 1 -0.180000 63.777000427 12.418999672 37.283000946 0 0 0 # CT + 802 26 2 0.060000 64.347999573 13.041000366 36.625999451 0 0 0 # HC + 803 26 2 0.060000 63.953998566 12.711999893 38.296001434 0 0 0 # HC + 804 26 2 0.060000 64.069999695 11.397999763 37.151000977 0 0 0 # HC + 805 26 1 -0.120000 62.278999329 12.567999840 36.958000183 0 0 0 # CT + 806 26 2 0.060000 62.103000641 12.274999619 35.944999695 0 0 0 # HC + 807 26 2 0.060000 61.708000183 11.944999695 37.613998413 0 0 0 # HC + 808 26 1 -0.120000 61.858001709 14.036999702 37.147998810 0 0 0 # CT + 809 26 2 0.060000 62.429000854 14.659999847 36.492000580 0 0 0 # HC + 810 26 2 0.060000 62.034999847 14.331000328 38.162998199 0 0 0 # HC + 811 26 1 -0.120000 60.360000610 14.187999725 36.825000763 0 0 0 # CT + 812 26 2 0.060000 59.787998199 13.564999580 37.480998993 0 0 0 # HC + 813 26 2 0.060000 60.182998657 13.894000053 35.811000824 0 0 0 # HC + 814 26 1 -0.120000 59.937999725 15.656999588 37.014999390 0 0 0 # CT + 815 26 2 0.060000 60.508998871 16.278999329 36.359001160 0 0 0 # HC + 816 26 2 0.060000 60.115001678 15.949999809 38.027999878 0 0 0 # HC + 817 26 1 -0.120000 58.439998627 15.805999756 36.691001892 0 0 0 # CT + 818 26 2 0.060000 57.868000031 15.184000015 37.347000122 0 0 0 # HC + 819 26 2 0.060000 58.263000488 15.512999535 35.676998138 0 0 0 # HC + 820 26 1 -0.120000 58.019001007 17.274999619 36.881000519 0 0 0 # CT + 821 26 2 0.060000 58.589000702 17.898000717 36.223999023 0 0 0 # HC + 822 26 2 0.060000 58.195999146 17.569000244 37.894001007 0 0 0 # HC + 823 26 1 -0.120000 56.520999908 17.426000595 36.556999207 0 0 0 # CT + 824 26 2 0.060000 55.949001312 16.802999496 37.213001251 0 0 0 # HC + 825 26 2 0.060000 56.344001770 17.131999969 35.542999268 0 0 0 # HC + 826 26 1 -0.120000 56.098999023 18.895000458 36.747001648 0 0 0 # CT + 827 26 2 0.060000 56.669998169 19.517999649 36.090000153 0 0 0 # HC + 828 26 2 0.060000 56.276000977 19.187999725 37.761001587 0 0 0 # HC + 829 26 1 -0.180000 54.601001740 19.045000076 36.423999786 0 0 0 # CT + 830 26 2 0.060000 54.028999329 18.422000885 37.080001831 0 0 0 # HC + 831 26 2 0.060000 54.423999786 18.752000809 35.409000397 0 0 0 # HC + 832 26 2 0.060000 54.307998657 20.065999985 36.555999756 0 0 0 # HC + 833 27 1 -0.180000 22.041000366 12.133999825 10.916999817 0 0 0 # CT + 834 27 2 0.060000 22.679000854 11.914999962 10.086999893 0 0 0 # HC + 835 27 2 0.060000 22.465000153 11.727999687 11.810999870 0 0 0 # HC + 836 27 2 0.060000 21.076999664 11.699000359 10.750000000 0 0 0 # HC + 837 27 1 -0.120000 21.895000458 13.659999847 11.064999580 0 0 0 # CT + 838 27 2 0.060000 21.469999313 14.065999985 10.170999527 0 0 0 # HC + 839 27 2 0.060000 21.256000519 13.878999710 11.895000458 0 0 0 # HC + 840 27 1 -0.120000 23.281000137 14.286000252 11.305000305 0 0 0 # CT + 841 27 2 0.060000 23.920000076 14.067999840 10.475000381 0 0 0 # HC + 842 27 2 0.060000 23.705999374 13.880000114 12.199999809 0 0 0 # HC + 843 27 1 -0.120000 23.135999680 15.812000275 11.454000473 0 0 0 # CT + 844 27 2 0.060000 22.496999741 16.031000137 12.284000397 0 0 0 # HC + 845 27 2 0.060000 22.711999893 16.218000412 10.559000015 0 0 0 # HC + 846 27 1 -0.120000 24.521999359 16.437999725 11.694000244 0 0 0 # CT + 847 27 2 0.060000 25.160999298 16.219999313 10.864000320 0 0 0 # HC + 848 27 2 0.060000 24.947000504 16.031999588 12.588000298 0 0 0 # HC + 849 27 1 -0.120000 24.377000809 17.964000702 11.842000008 0 0 0 # CT + 850 27 2 0.060000 23.738000870 18.184000015 12.671999931 0 0 0 # HC + 851 27 2 0.060000 23.951999664 18.370000839 10.947999954 0 0 0 # HC + 852 27 1 -0.120000 25.763000488 18.590999603 12.081999779 0 0 0 # CT + 853 27 2 0.060000 26.402000427 18.372999191 11.253000259 0 0 0 # HC + 854 27 2 0.060000 26.187999725 18.184999466 12.975999832 0 0 0 # HC + 855 27 1 -0.120000 25.618000031 20.117000580 12.229999542 0 0 0 # CT + 856 27 2 0.060000 24.979000092 20.336000443 13.060000420 0 0 0 # HC + 857 27 2 0.060000 25.193000793 20.523000717 11.336000443 0 0 0 # HC + 858 27 1 -0.120000 27.003999710 20.743000031 12.470999718 0 0 0 # CT + 859 27 2 0.060000 27.642999649 20.524999619 11.640999794 0 0 0 # HC + 860 27 2 0.060000 27.429000854 20.336999893 13.364999771 0 0 0 # HC + 861 27 1 -0.180000 26.858999252 22.270000458 12.619000435 0 0 0 # CT + 862 27 2 0.060000 26.219999313 22.489000320 13.449000359 0 0 0 # HC + 863 27 2 0.060000 26.434999466 22.676000595 11.725000381 0 0 0 # HC + 864 27 2 0.060000 27.822999954 22.704999924 12.786000252 0 0 0 # HC + 865 28 1 -0.180000 27.076000214 37.158000946 60.923999786 0 0 0 # CT + 866 28 2 0.060000 27.285999298 36.229000092 61.410999298 0 0 0 # HC + 867 28 2 0.060000 26.391000748 37.726001740 61.516998291 0 0 0 # HC + 868 28 2 0.060000 26.642999649 36.965999603 59.964000702 0 0 0 # HC + 869 28 1 -0.120000 28.384000778 37.951999664 60.745998383 0 0 0 # CT + 870 28 2 0.060000 29.068000793 37.383998871 60.152000427 0 0 0 # HC + 871 28 2 0.060000 28.173999786 38.881000519 60.256999969 0 0 0 # HC + 872 28 1 -0.120000 29.006999969 38.227001190 62.126998901 0 0 0 # CT + 873 28 2 0.060000 29.218000412 37.298999786 62.615001678 0 0 0 # HC + 874 28 2 0.060000 28.322000504 38.796001434 62.721000671 0 0 0 # HC + 875 28 1 -0.120000 30.315000534 39.021999359 61.950000763 0 0 0 # CT + 876 28 2 0.060000 30.104999542 39.951000214 61.462001801 0 0 0 # HC + 877 28 2 0.060000 31.000000000 38.452999115 61.355998993 0 0 0 # HC + 878 28 1 -0.120000 30.938999176 39.298000336 63.331001282 0 0 0 # CT + 879 28 2 0.060000 31.149000168 38.369998932 63.819000244 0 0 0 # HC + 880 28 2 0.060000 30.253999710 39.866001129 63.924999237 0 0 0 # HC + 881 28 1 -0.120000 32.245998383 40.091999054 63.153999329 0 0 0 # CT + 882 28 2 0.060000 32.036998749 41.020999908 62.666000366 0 0 0 # HC + 883 28 2 0.060000 32.930999756 39.523998260 62.560001373 0 0 0 # HC + 884 28 1 -0.120000 32.869998932 40.368000031 64.533996582 0 0 0 # CT + 885 28 2 0.060000 33.080001831 39.438999176 65.022003174 0 0 0 # HC + 886 28 2 0.060000 32.185001373 40.936000824 65.127998352 0 0 0 # HC + 887 28 1 -0.120000 34.178001404 41.161998749 64.358001709 0 0 0 # CT + 888 28 2 0.060000 33.967998505 42.090999603 63.868999481 0 0 0 # HC + 889 28 2 0.060000 34.862998962 40.594001770 63.763999939 0 0 0 # HC + 890 28 1 -0.120000 34.801998138 41.437000275 65.738998413 0 0 0 # CT + 891 28 2 0.060000 35.012001038 40.508998871 66.226997375 0 0 0 # HC + 892 28 2 0.060000 34.116001129 42.006000519 66.332000732 0 0 0 # HC + 893 28 1 -0.180000 36.109001160 42.231998444 65.561996460 0 0 0 # CT + 894 28 2 0.060000 35.898998260 43.160999298 65.072998047 0 0 0 # HC + 895 28 2 0.060000 36.793998718 41.662998199 64.968002319 0 0 0 # HC + 896 28 2 0.060000 36.541999817 42.423999786 66.521003723 0 0 0 # HC + 897 29 1 -0.180000 9.439999580 32.453998566 8.085000038 0 0 0 # CT + 898 29 2 0.060000 8.524999619 32.842998505 7.690000057 0 0 0 # HC + 899 29 2 0.060000 10.248999596 32.716999054 7.436999798 0 0 0 # HC + 900 29 2 0.060000 9.371999741 31.388999939 8.157999992 0 0 0 # HC + 901 29 1 -0.120000 9.689000130 33.048000336 9.484000206 0 0 0 # CT + 902 29 2 0.060000 8.880000114 32.785999298 10.131999969 0 0 0 # HC + 903 29 2 0.060000 10.604000092 32.659000397 9.880000114 0 0 0 # HC + 904 29 1 -0.120000 9.786000252 34.582000732 9.378999710 0 0 0 # CT + 905 29 2 0.060000 8.871000290 34.971000671 8.984999657 0 0 0 # HC + 906 29 2 0.060000 10.595999718 34.845001221 8.730999947 0 0 0 # HC + 907 29 1 -0.120000 10.036000252 35.176998138 10.777999878 0 0 0 # CT + 908 29 2 0.060000 10.951000214 34.786998749 11.173999786 0 0 0 # HC + 909 29 2 0.060000 9.225999832 34.914001465 11.427000046 0 0 0 # HC + 910 29 1 -0.120000 10.133999825 36.709999084 10.673999786 0 0 0 # CT + 911 29 2 0.060000 9.218999863 37.099998474 10.279000282 0 0 0 # HC + 912 29 2 0.060000 10.942999840 36.972999573 10.024999619 0 0 0 # HC + 913 29 1 -0.120000 10.381999969 37.304000854 12.072999954 0 0 0 # CT + 914 29 2 0.060000 11.296999931 36.916000366 12.468000412 0 0 0 # HC + 915 29 2 0.060000 9.572999954 37.041999817 12.720999718 0 0 0 # HC + 916 29 1 -0.120000 10.479999542 38.838001251 11.968000412 0 0 0 # CT + 917 29 2 0.060000 9.564999580 39.227001190 11.574000359 0 0 0 # HC + 918 29 2 0.060000 11.288999557 39.099998474 11.319999695 0 0 0 # HC + 919 29 1 -0.120000 10.729000092 39.432998657 13.366999626 0 0 0 # CT + 920 29 2 0.060000 11.644000053 39.042999268 13.762999535 0 0 0 # HC + 921 29 2 0.060000 9.920000076 39.169998169 14.015999794 0 0 0 # HC + 922 29 1 -0.120000 10.826000214 40.965999603 13.262999535 0 0 0 # CT + 923 29 2 0.060000 9.911000252 41.355998993 12.868000031 0 0 0 # HC + 924 29 2 0.060000 11.635999680 41.229000092 12.614000320 0 0 0 # HC + 925 29 1 -0.180000 11.076000214 41.561000824 14.661999702 0 0 0 # CT + 926 29 2 0.060000 11.991000175 41.172000885 15.057000160 0 0 0 # HC + 927 29 2 0.060000 10.265999794 41.298000336 15.310000420 0 0 0 # HC + 928 29 2 0.060000 11.144000053 42.626998901 14.588999748 0 0 0 # HC + 929 30 1 -0.180000 23.738000870 26.489999771 47.094001770 0 0 0 # CT + 930 30 2 0.060000 22.884000778 25.885999680 46.874000549 0 0 0 # HC + 931 30 2 0.060000 24.101999283 26.250999451 48.070999146 0 0 0 # HC + 932 30 2 0.060000 23.462999344 27.523000717 47.057998657 0 0 0 # HC + 933 30 1 -0.120000 24.840999603 26.216999054 46.054000854 0 0 0 # CT + 934 30 2 0.060000 24.478000641 26.455999374 45.076999664 0 0 0 # HC + 935 30 2 0.060000 25.697000504 26.822000504 46.273998260 0 0 0 # HC + 936 30 1 -0.120000 25.236999512 24.729999542 46.105998993 0 0 0 # CT + 937 30 2 0.060000 24.382999420 24.125000000 45.884998322 0 0 0 # HC + 938 30 2 0.060000 25.601999283 24.490999222 47.083999634 0 0 0 # HC + 939 30 1 -0.120000 26.340999603 24.455999374 45.067001343 0 0 0 # CT + 940 30 2 0.060000 27.197000504 25.061000824 45.286998749 0 0 0 # HC + 941 30 2 0.060000 25.976999283 24.694999695 44.089000702 0 0 0 # HC + 942 30 1 -0.120000 26.736999512 22.968999863 45.118000031 0 0 0 # CT + 943 30 2 0.060000 25.882999420 22.364000320 44.897998810 0 0 0 # HC + 944 30 2 0.060000 27.100999832 22.729999542 46.096000671 0 0 0 # HC + 945 30 1 -0.120000 27.840000153 22.695999146 44.078998566 0 0 0 # CT + 946 30 2 0.060000 28.695999146 23.299999237 44.298999786 0 0 0 # HC + 947 30 2 0.060000 27.476999283 22.934999466 43.102001190 0 0 0 # HC + 948 30 1 -0.120000 28.236000061 21.208999634 44.130001068 0 0 0 # CT + 949 30 2 0.060000 27.381999969 20.604000092 43.909999847 0 0 0 # HC + 950 30 2 0.060000 28.600000381 20.969999313 45.106998444 0 0 0 # HC + 951 30 1 -0.120000 29.340000153 20.934999466 43.090999603 0 0 0 # CT + 952 30 2 0.060000 30.194999695 21.538999557 43.310001373 0 0 0 # HC + 953 30 2 0.060000 28.975999832 21.173999786 42.113998413 0 0 0 # HC + 954 30 1 -0.120000 29.736000061 19.447000504 43.141998291 0 0 0 # CT + 955 30 2 0.060000 28.881000519 18.843000412 42.922000885 0 0 0 # HC + 956 30 2 0.060000 30.100000381 19.208999634 44.119998932 0 0 0 # HC + 957 30 1 -0.180000 30.840000153 19.173999786 42.103000641 0 0 0 # CT + 958 30 2 0.060000 31.694999695 19.778999329 42.323001862 0 0 0 # HC + 959 30 2 0.060000 30.475000381 19.412000656 41.125000000 0 0 0 # HC + 960 30 2 0.060000 31.114999771 18.139999390 42.138999939 0 0 0 # HC + 961 31 1 -0.180000 28.066999435 23.260999680 72.793998718 0 0 0 # CT + 962 31 2 0.060000 27.788000107 22.566999435 73.558998108 0 0 0 # HC + 963 31 2 0.060000 28.541999817 22.736999512 71.991996765 0 0 0 # HC + 964 31 2 0.060000 28.743999481 23.982999802 73.198997498 0 0 0 # HC + 965 31 1 -0.120000 26.809000015 23.975999832 72.266998291 0 0 0 # CT + 966 31 2 0.060000 26.333999634 24.500000000 73.069000244 0 0 0 # HC + 967 31 2 0.060000 27.087999344 24.672000885 71.502998352 0 0 0 # HC + 968 31 1 -0.120000 25.833999634 22.936000824 71.683998108 0 0 0 # CT + 969 31 2 0.060000 25.554000854 22.242000580 72.447998047 0 0 0 # HC + 970 31 2 0.060000 26.309999466 22.412000656 70.880996704 0 0 0 # HC + 971 31 1 -0.120000 24.576000214 23.652000427 71.154998779 0 0 0 # CT + 972 31 2 0.060000 24.854999542 24.347000122 70.390998840 0 0 0 # HC + 973 31 2 0.060000 24.100999832 24.176000595 71.958000183 0 0 0 # HC + 974 31 1 -0.120000 23.601999283 22.611999512 70.571998596 0 0 0 # CT + 975 31 2 0.060000 23.322000504 21.916999817 71.335998535 0 0 0 # HC + 976 31 2 0.060000 24.076999664 22.087999344 69.769996643 0 0 0 # HC + 977 31 1 -0.120000 22.343999863 23.326999664 70.044998169 0 0 0 # CT + 978 31 2 0.060000 22.621999741 24.021999359 69.279998779 0 0 0 # HC + 979 31 2 0.060000 21.868999481 23.850999832 70.847000122 0 0 0 # HC + 980 31 1 -0.120000 21.368999481 22.287000656 69.461997986 0 0 0 # CT + 981 31 2 0.060000 21.089000702 21.593000412 70.225997925 0 0 0 # HC + 982 31 2 0.060000 21.843999863 21.763000488 68.658996582 0 0 0 # HC + 983 31 1 -0.120000 20.111000061 23.002000809 68.933998108 0 0 0 # CT + 984 31 2 0.060000 20.389999390 23.697999954 68.169998169 0 0 0 # HC + 985 31 2 0.060000 19.635999680 23.527000427 69.736000061 0 0 0 # HC + 986 31 1 -0.120000 19.135999680 21.962999344 68.350997925 0 0 0 # CT + 987 31 2 0.060000 18.856000900 21.267999649 69.114997864 0 0 0 # HC + 988 31 2 0.060000 19.611999512 21.438999176 67.547996521 0 0 0 # HC + 989 31 1 -0.180000 17.878000259 22.677999496 67.821998596 0 0 0 # CT + 990 31 2 0.060000 18.156999588 23.372999191 67.057998657 0 0 0 # HC + 991 31 2 0.060000 17.402999878 23.201999664 68.625000000 0 0 0 # HC + 992 31 2 0.060000 17.201000214 21.954999924 67.416999817 0 0 0 # HC + 993 32 1 -0.180000 72.315002441 57.707000732 41.714000702 0 0 0 # CT + 994 32 2 0.060000 72.468002319 56.962001801 42.466999054 0 0 0 # HC + 995 32 2 0.060000 73.140998840 57.703998566 41.034999847 0 0 0 # HC + 996 32 2 0.060000 72.235000610 58.668998718 42.175998688 0 0 0 # HC + 997 32 1 -0.120000 71.015998840 57.398998260 40.944999695 0 0 0 # CT + 998 32 2 0.060000 70.190002441 57.402000427 41.624000549 0 0 0 # HC + 999 32 2 0.060000 70.861999512 58.145000458 40.193000793 0 0 0 # HC + 1000 32 1 -0.120000 71.129997253 56.014999390 40.279998779 0 0 0 # CT + 1001 32 2 0.060000 71.283996582 55.270000458 41.032001495 0 0 0 # HC + 1002 32 2 0.060000 71.957000732 56.013000488 39.599998474 0 0 0 # HC + 1003 32 1 -0.120000 69.832000732 55.707000732 39.508998871 0 0 0 # CT + 1004 32 2 0.060000 69.678001404 56.452999115 38.756999969 0 0 0 # HC + 1005 32 2 0.060000 69.005996704 55.709999084 40.188999176 0 0 0 # HC + 1006 32 1 -0.120000 69.945999146 54.323001862 38.844001770 0 0 0 # CT + 1007 32 2 0.060000 70.099998474 53.577999115 39.596000671 0 0 0 # HC + 1008 32 2 0.060000 70.773002625 54.319999695 38.165000916 0 0 0 # HC + 1009 32 1 -0.120000 68.648002625 54.015998840 38.075000763 0 0 0 # CT + 1010 32 2 0.060000 68.494003296 54.761001587 37.321998596 0 0 0 # HC + 1011 32 2 0.060000 67.821998596 54.018001556 38.754001617 0 0 0 # HC + 1012 32 1 -0.120000 68.762001038 52.631999969 37.409999847 0 0 0 # CT + 1013 32 2 0.060000 68.915000916 51.886001587 38.160999298 0 0 0 # HC + 1014 32 2 0.060000 69.587997437 52.629001617 36.730998993 0 0 0 # HC + 1015 32 1 -0.120000 67.463996887 52.323001862 36.639999390 0 0 0 # CT + 1016 32 2 0.060000 67.308998108 53.069000244 35.888000488 0 0 0 # HC + 1017 32 2 0.060000 66.637001038 52.326000214 37.319000244 0 0 0 # HC + 1018 32 1 -0.120000 67.578002930 50.938999176 35.974998474 0 0 0 # CT + 1019 32 2 0.060000 67.731002808 50.194000244 36.726001740 0 0 0 # HC + 1020 32 2 0.060000 68.403999329 50.937000275 35.294998169 0 0 0 # HC + 1021 32 1 -0.180000 66.279998779 50.631000519 35.203998566 0 0 0 # CT + 1022 32 2 0.060000 66.125000000 51.376998901 34.451999664 0 0 0 # HC + 1023 32 2 0.060000 65.453002930 50.633998871 35.883998871 0 0 0 # HC + 1024 32 2 0.060000 66.359001160 49.668998718 34.742000580 0 0 0 # HC + 1025 33 1 -0.180000 48.071998596 73.905998230 43.000999451 0 0 0 # CT + 1026 33 2 0.060000 48.394001007 73.130996704 43.662998199 0 0 0 # HC + 1027 33 2 0.060000 48.900001526 74.241996765 42.412998199 0 0 0 # HC + 1028 33 2 0.060000 47.682998657 74.723999023 43.570999146 0 0 0 # HC + 1029 33 1 -0.120000 46.971000671 73.361999512 42.071998596 0 0 0 # CT + 1030 33 2 0.060000 46.141998291 73.025001526 42.659000397 0 0 0 # HC + 1031 33 2 0.060000 46.646999359 74.137001038 41.409000397 0 0 0 # HC + 1032 33 1 -0.120000 47.528999329 72.184997559 41.250000000 0 0 0 # CT + 1033 33 2 0.060000 47.852001190 71.408996582 41.911998749 0 0 0 # HC + 1034 33 2 0.060000 48.358001709 72.521003723 40.661998749 0 0 0 # HC + 1035 33 1 -0.120000 46.429000854 71.639999390 40.319999695 0 0 0 # CT + 1036 33 2 0.060000 46.104999542 72.415000916 39.657001495 0 0 0 # HC + 1037 33 2 0.060000 45.599998474 71.303001404 40.908000946 0 0 0 # HC + 1038 33 1 -0.120000 46.986999512 70.462997437 39.499000549 0 0 0 # CT + 1039 33 2 0.060000 47.311000824 69.686996460 40.160999298 0 0 0 # HC + 1040 33 2 0.060000 47.816001892 70.799003601 38.910999298 0 0 0 # HC + 1041 33 1 -0.120000 45.887001038 69.917999268 38.569000244 0 0 0 # CT + 1042 33 2 0.060000 45.562999725 70.693000793 37.905998230 0 0 0 # HC + 1043 33 2 0.060000 45.057998657 69.582000732 39.157001495 0 0 0 # HC + 1044 33 1 -0.120000 46.444999695 68.740997314 37.748001099 0 0 0 # CT + 1045 33 2 0.060000 46.768001556 67.966003418 38.409999847 0 0 0 # HC + 1046 33 2 0.060000 47.272998810 69.078002930 37.160999298 0 0 0 # HC + 1047 33 1 -0.120000 45.344001770 68.195999146 36.818000793 0 0 0 # CT + 1048 33 2 0.060000 45.020000458 68.972000122 36.155998230 0 0 0 # HC + 1049 33 2 0.060000 44.515998840 67.860000610 37.405998230 0 0 0 # HC + 1050 33 1 -0.120000 45.902999878 67.018997192 35.997001648 0 0 0 # CT + 1051 33 2 0.060000 46.226001740 66.244003296 36.659000397 0 0 0 # HC + 1052 33 2 0.060000 46.731998444 67.356002808 35.409000397 0 0 0 # HC + 1053 33 1 -0.180000 44.803001404 66.473999023 35.067001343 0 0 0 # CT + 1054 33 2 0.060000 44.479000092 67.250000000 34.403999329 0 0 0 # HC + 1055 33 2 0.060000 43.973999023 66.138000488 35.654998779 0 0 0 # HC + 1056 33 2 0.060000 45.191001892 65.656997681 34.495998383 0 0 0 # HC + 1057 34 1 -0.180000 52.928001404 37.943000793 60.481998444 0 0 0 # CT + 1058 34 2 0.060000 52.495998383 37.486999512 59.616001129 0 0 0 # HC + 1059 34 2 0.060000 52.286998749 37.790000916 61.324001312 0 0 0 # HC + 1060 34 2 0.060000 53.048000336 38.992000580 60.310001373 0 0 0 # HC + 1061 34 1 -0.120000 54.304000854 37.310001373 60.761001587 0 0 0 # CT + 1062 34 2 0.060000 54.944999695 37.463001251 59.918998718 0 0 0 # HC + 1063 34 2 0.060000 54.737998962 37.765998840 61.626998901 0 0 0 # HC + 1064 34 1 -0.120000 54.132999420 35.798999786 61.007999420 0 0 0 # CT + 1065 34 2 0.060000 53.700000763 35.342998505 60.143001556 0 0 0 # HC + 1066 34 2 0.060000 53.492000580 35.645999908 61.852001190 0 0 0 # HC + 1067 34 1 -0.120000 55.507999420 35.166000366 61.289001465 0 0 0 # CT + 1068 34 2 0.060000 55.942001343 35.622001648 62.154998779 0 0 0 # HC + 1069 34 2 0.060000 56.150001526 35.319000244 60.445999146 0 0 0 # HC + 1070 34 1 -0.120000 55.337001801 33.654998779 61.535999298 0 0 0 # CT + 1071 34 2 0.060000 54.903999329 33.199001312 60.671001434 0 0 0 # HC + 1072 34 2 0.060000 54.695999146 33.501998901 62.379001617 0 0 0 # HC + 1073 34 1 -0.120000 56.713001251 33.021999359 61.816001892 0 0 0 # CT + 1074 34 2 0.060000 57.145999908 33.478000641 62.680999756 0 0 0 # HC + 1075 34 2 0.060000 57.354000092 33.174999237 60.972999573 0 0 0 # HC + 1076 34 1 -0.120000 56.541000366 31.511999130 62.062999725 0 0 0 # CT + 1077 34 2 0.060000 56.109001160 31.055999756 61.196998596 0 0 0 # HC + 1078 34 2 0.060000 55.900001526 31.358999252 62.904998779 0 0 0 # HC + 1079 34 1 -0.120000 57.916999817 30.878000259 62.342998505 0 0 0 # CT + 1080 34 2 0.060000 58.351001740 31.333999634 63.208000183 0 0 0 # HC + 1081 34 2 0.060000 58.557998657 31.031000137 61.500000000 0 0 0 # HC + 1082 34 1 -0.120000 57.745998383 29.368000031 62.590000153 0 0 0 # CT + 1083 34 2 0.060000 57.312999725 28.910999298 61.723999023 0 0 0 # HC + 1084 34 2 0.060000 57.104999542 29.215000153 63.432998657 0 0 0 # HC + 1085 34 1 -0.180000 59.120998383 28.733999252 62.869998932 0 0 0 # CT + 1086 34 2 0.060000 59.555000305 29.190000534 63.736000061 0 0 0 # HC + 1087 34 2 0.060000 59.762001038 28.886999130 62.027000427 0 0 0 # HC + 1088 34 2 0.060000 59.001998901 27.684000015 63.041999817 0 0 0 # HC + 1089 35 1 -0.180000 61.306999207 23.934000015 50.167999268 0 0 0 # CT + 1090 35 2 0.060000 60.655998230 23.667999268 50.973999023 0 0 0 # HC + 1091 35 2 0.060000 60.799999237 23.791000366 49.236999512 0 0 0 # HC + 1092 35 2 0.060000 62.180000305 23.315999985 50.196998596 0 0 0 # HC + 1093 35 1 -0.120000 61.720001221 25.410999298 50.306999207 0 0 0 # CT + 1094 35 2 0.060000 62.227001190 25.554000854 51.237998962 0 0 0 # HC + 1095 35 2 0.060000 62.372001648 25.676000595 49.500999451 0 0 0 # HC + 1096 35 1 -0.120000 60.463001251 26.299999237 50.263999939 0 0 0 # CT + 1097 35 2 0.060000 59.811000824 26.034999847 51.069999695 0 0 0 # HC + 1098 35 2 0.060000 59.956001282 26.156999588 49.333000183 0 0 0 # HC + 1099 35 1 -0.120000 60.875000000 27.777999878 50.402000427 0 0 0 # CT + 1100 35 2 0.060000 61.527000427 28.044000626 49.596000671 0 0 0 # HC + 1101 35 2 0.060000 61.381999969 27.920999527 51.333999634 0 0 0 # HC + 1102 35 1 -0.120000 59.618000031 28.666999817 50.360000610 0 0 0 # CT + 1103 35 2 0.060000 58.965999603 28.402000427 51.166000366 0 0 0 # HC + 1104 35 2 0.060000 59.111000061 28.524000168 49.429000854 0 0 0 # HC + 1105 35 1 -0.120000 60.030998230 30.143999100 50.498001099 0 0 0 # CT + 1106 35 2 0.060000 60.681999207 30.410999298 49.693000793 0 0 0 # HC + 1107 35 2 0.060000 60.537998199 30.287000656 51.429000854 0 0 0 # HC + 1108 35 1 -0.120000 58.773998260 31.034000397 50.456001282 0 0 0 # CT + 1109 35 2 0.060000 58.122001648 30.768999100 51.262001038 0 0 0 # HC + 1110 35 2 0.060000 58.266998291 30.891000748 49.525001526 0 0 0 # HC + 1111 35 1 -0.120000 59.186000824 32.512001038 50.595001221 0 0 0 # CT + 1112 35 2 0.060000 59.838001251 32.777000427 49.789001465 0 0 0 # HC + 1113 35 2 0.060000 59.693000793 32.654998779 51.526000977 0 0 0 # HC + 1114 35 1 -0.120000 57.929000854 33.401000977 50.551998138 0 0 0 # CT + 1115 35 2 0.060000 57.277999878 33.136001587 51.358001709 0 0 0 # HC + 1116 35 2 0.060000 57.422000885 33.257999420 49.619998932 0 0 0 # HC + 1117 35 1 -0.180000 58.340999603 34.879001617 50.689998627 0 0 0 # CT + 1118 35 2 0.060000 58.993999481 35.144001007 49.883998871 0 0 0 # HC + 1119 35 2 0.060000 58.847999573 35.021999359 51.622001648 0 0 0 # HC + 1120 35 2 0.060000 57.467998505 35.495998383 50.660999298 0 0 0 # HC + 1121 36 1 -0.180000 67.484001160 39.129001617 52.290000916 0 0 0 # CT + 1122 36 2 0.060000 66.686996460 39.800998688 52.048000336 0 0 0 # HC + 1123 36 2 0.060000 67.990997314 38.838001251 51.395000458 0 0 0 # HC + 1124 36 2 0.060000 67.083999634 38.261001587 52.771999359 0 0 0 # HC + 1125 36 1 -0.120000 68.474998474 39.828998566 53.237998962 0 0 0 # CT + 1126 36 2 0.060000 67.968002319 40.119998932 54.133998871 0 0 0 # HC + 1127 36 2 0.060000 69.272003174 39.155998230 53.481998444 0 0 0 # HC + 1128 36 1 -0.120000 69.051002502 41.077999115 52.546001434 0 0 0 # CT + 1129 36 2 0.060000 68.255996704 41.750000000 52.303001404 0 0 0 # HC + 1130 36 2 0.060000 69.558998108 40.785999298 51.648998260 0 0 0 # HC + 1131 36 1 -0.120000 70.043998718 41.777999878 53.492000580 0 0 0 # CT + 1132 36 2 0.060000 70.841003418 41.105998993 53.736000061 0 0 0 # HC + 1133 36 2 0.060000 69.536003113 42.069000244 54.388999939 0 0 0 # HC + 1134 36 1 -0.120000 70.620002747 43.027000427 52.799999237 0 0 0 # CT + 1135 36 2 0.060000 69.824996948 43.700000763 52.556999207 0 0 0 # HC + 1136 36 2 0.060000 71.127998352 42.736000061 51.903999329 0 0 0 # HC + 1137 36 1 -0.120000 71.611999512 43.727001190 53.748001099 0 0 0 # CT + 1138 36 2 0.060000 72.408996582 43.055000305 53.991001129 0 0 0 # HC + 1139 36 2 0.060000 71.105003357 44.018001556 54.643001556 0 0 0 # HC + 1140 36 1 -0.120000 72.188003540 44.976001740 53.055000305 0 0 0 # CT + 1141 36 2 0.060000 71.392997742 45.648998260 52.812999725 0 0 0 # HC + 1142 36 2 0.060000 72.694999695 44.685001373 52.159000397 0 0 0 # HC + 1143 36 1 -0.120000 73.180000305 45.676998138 54.001998901 0 0 0 # CT + 1144 36 2 0.060000 73.976997375 45.004001617 54.245998383 0 0 0 # HC + 1145 36 2 0.060000 72.672996521 45.967998505 54.897998810 0 0 0 # HC + 1146 36 1 -0.120000 73.757003784 46.925998688 53.310001373 0 0 0 # CT + 1147 36 2 0.060000 72.960998535 47.597999573 53.067001343 0 0 0 # HC + 1148 36 2 0.060000 74.263999939 46.633998871 52.414001465 0 0 0 # HC + 1149 36 1 -0.180000 74.749000549 47.625999451 54.256999969 0 0 0 # CT + 1150 36 2 0.060000 75.545997620 46.953998566 54.500000000 0 0 0 # HC + 1151 36 2 0.060000 74.241996765 47.916999817 55.152999878 0 0 0 # HC + 1152 36 2 0.060000 75.150001526 48.493999481 53.776000977 0 0 0 # HC + 1153 37 1 -0.180000 12.927000046 13.222000122 22.252000809 0 0 0 # CT + 1154 37 2 0.060000 13.713000298 13.126999855 21.533000946 0 0 0 # HC + 1155 37 2 0.060000 13.192000389 13.963999748 22.975000381 0 0 0 # HC + 1156 37 2 0.060000 12.777999878 12.281999588 22.742000580 0 0 0 # HC + 1157 37 1 -0.120000 11.626999855 13.640000343 21.538999557 0 0 0 # CT + 1158 37 2 0.060000 11.362999916 12.897999763 20.815999985 0 0 0 # HC + 1159 37 2 0.060000 10.840000153 13.734000206 22.257999420 0 0 0 # HC + 1160 37 1 -0.120000 11.842000008 14.991999626 20.833000183 0 0 0 # CT + 1161 37 2 0.060000 12.628000259 14.897999763 20.114000320 0 0 0 # HC + 1162 37 2 0.060000 12.107000351 15.734000206 21.558000565 0 0 0 # HC + 1163 37 1 -0.120000 10.541999817 15.411000252 20.121000290 0 0 0 # CT + 1164 37 2 0.060000 9.755000114 15.505000114 20.840000153 0 0 0 # HC + 1165 37 2 0.060000 10.277999878 14.668999672 19.396999359 0 0 0 # HC + 1166 37 1 -0.120000 10.756999969 16.763000488 19.415000916 0 0 0 # CT + 1167 37 2 0.060000 11.543999672 16.669000626 18.695999146 0 0 0 # HC + 1168 37 2 0.060000 11.022000313 17.504999161 20.138999939 0 0 0 # HC + 1169 37 1 -0.120000 9.458000183 17.181999207 18.702999115 0 0 0 # CT + 1170 37 2 0.060000 8.670999527 17.275999069 19.420999527 0 0 0 # HC + 1171 37 2 0.060000 9.192999840 16.440000534 17.979000092 0 0 0 # HC + 1172 37 1 -0.120000 9.673000336 18.533000946 17.996999741 0 0 0 # CT + 1173 37 2 0.060000 10.458999634 18.438999176 17.277999878 0 0 0 # HC + 1174 37 2 0.060000 9.937000275 19.274999619 18.719999313 0 0 0 # HC + 1175 37 1 -0.120000 8.373000145 18.952999115 17.284000397 0 0 0 # CT + 1176 37 2 0.060000 7.585999966 19.045999527 18.003000259 0 0 0 # HC + 1177 37 2 0.060000 8.107999802 18.211000443 16.559999466 0 0 0 # HC + 1178 37 1 -0.120000 8.588000298 20.304000854 16.577999115 0 0 0 # CT + 1179 37 2 0.060000 9.373999596 20.209999084 15.859000206 0 0 0 # HC + 1180 37 2 0.060000 8.852999687 21.047000885 17.302000046 0 0 0 # HC + 1181 37 1 -0.180000 7.288000107 20.724000931 15.866000175 0 0 0 # CT + 1182 37 2 0.060000 6.500999928 20.818000793 16.584999084 0 0 0 # HC + 1183 37 2 0.060000 7.024000168 19.982000351 15.142000198 0 0 0 # HC + 1184 37 2 0.060000 7.438000202 21.663000107 15.375000000 0 0 0 # HC + 1185 38 1 -0.180000 39.562999725 32.571998596 61.404998779 0 0 0 # CT + 1186 38 2 0.060000 38.620998383 32.712001801 60.918998718 0 0 0 # HC + 1187 38 2 0.060000 39.401000977 32.314998627 62.430000305 0 0 0 # HC + 1188 38 2 0.060000 40.130001068 33.478000641 61.349998474 0 0 0 # HC + 1189 38 1 -0.120000 40.338001251 31.438999176 60.707000732 0 0 0 # CT + 1190 38 2 0.060000 40.500000000 31.697000504 59.680999756 0 0 0 # HC + 1191 38 2 0.060000 41.282001495 31.299999237 61.193000793 0 0 0 # HC + 1192 38 1 -0.120000 39.521999359 30.135999680 60.785999298 0 0 0 # CT + 1193 38 2 0.060000 38.580001831 30.274000168 60.299999237 0 0 0 # HC + 1194 38 2 0.060000 39.361000061 29.878000259 61.812000275 0 0 0 # HC + 1195 38 1 -0.120000 40.297000885 29.000999451 60.089000702 0 0 0 # CT + 1196 38 2 0.060000 41.241001129 28.861999512 60.575000763 0 0 0 # HC + 1197 38 2 0.060000 40.458999634 29.259000778 59.062999725 0 0 0 # HC + 1198 38 1 -0.120000 39.480998993 27.697999954 60.167999268 0 0 0 # CT + 1199 38 2 0.060000 38.539001465 27.836999893 59.681999207 0 0 0 # HC + 1200 38 2 0.060000 39.319000244 27.440000534 61.194000244 0 0 0 # HC + 1201 38 1 -0.120000 40.256999969 26.565000534 59.470001221 0 0 0 # CT + 1202 38 2 0.060000 41.199001312 26.424999237 59.956001282 0 0 0 # HC + 1203 38 2 0.060000 40.417999268 26.822000504 58.444999695 0 0 0 # HC + 1204 38 1 -0.120000 39.439998627 25.260999680 59.549999237 0 0 0 # CT + 1205 38 2 0.060000 38.498001099 25.399999619 59.062999725 0 0 0 # HC + 1206 38 2 0.060000 39.278999329 25.003999710 60.575000763 0 0 0 # HC + 1207 38 1 -0.120000 40.215000153 24.127000809 58.852001190 0 0 0 # CT + 1208 38 2 0.060000 41.158000946 23.988000870 59.337001801 0 0 0 # HC + 1209 38 2 0.060000 40.376998901 24.385000229 57.826000214 0 0 0 # HC + 1210 38 1 -0.120000 39.398998260 22.823999405 58.930999756 0 0 0 # CT + 1211 38 2 0.060000 38.456001282 22.961999893 58.444999695 0 0 0 # HC + 1212 38 2 0.060000 39.237998962 22.565999985 59.957000732 0 0 0 # HC + 1213 38 1 -0.180000 40.173999786 21.690000534 58.234001160 0 0 0 # CT + 1214 38 2 0.060000 41.117000580 21.549999237 58.720001221 0 0 0 # HC + 1215 38 2 0.060000 40.335998535 21.947000504 57.207000732 0 0 0 # HC + 1216 38 2 0.060000 39.606998444 20.784000397 58.289001465 0 0 0 # HC + 1217 39 1 -0.180000 42.046001434 9.609000206 11.871000290 0 0 0 # CT + 1218 39 2 0.060000 42.201000214 9.651000023 12.928000450 0 0 0 # HC + 1219 39 2 0.060000 41.491001129 10.468000412 11.557000160 0 0 0 # HC + 1220 39 2 0.060000 41.500000000 8.722000122 11.625000000 0 0 0 # HC + 1221 39 1 -0.120000 43.408000946 9.586999893 11.152000427 0 0 0 # CT + 1222 39 2 0.060000 43.963001251 8.727999687 11.465999603 0 0 0 # HC + 1223 39 2 0.060000 43.252998352 9.543999672 10.093999863 0 0 0 # HC + 1224 39 1 -0.120000 44.194000244 10.862999916 11.505000114 0 0 0 # CT + 1225 39 2 0.060000 44.349998474 10.906000137 12.562000275 0 0 0 # HC + 1226 39 2 0.060000 43.638999939 11.722999573 11.189999580 0 0 0 # HC + 1227 39 1 -0.120000 45.555999756 10.843000412 10.786000252 0 0 0 # CT + 1228 39 2 0.060000 45.401000977 10.800000191 9.727999687 0 0 0 # HC + 1229 39 2 0.060000 46.111999512 9.982999802 11.100000381 0 0 0 # HC + 1230 39 1 -0.120000 46.341999054 12.119000435 11.138999939 0 0 0 # CT + 1231 39 2 0.060000 46.498001099 12.161000252 12.196000099 0 0 0 # HC + 1232 39 2 0.060000 45.786998749 12.977999687 10.824999809 0 0 0 # HC + 1233 39 1 -0.120000 47.703998566 12.097000122 10.420000076 0 0 0 # CT + 1234 39 2 0.060000 47.549999237 12.055000305 9.362000465 0 0 0 # HC + 1235 39 2 0.060000 48.258998871 11.237999916 10.734000206 0 0 0 # HC + 1236 39 1 -0.120000 48.490001678 13.373000145 10.772999763 0 0 0 # CT + 1237 39 2 0.060000 48.645999908 13.416000366 11.829999924 0 0 0 # HC + 1238 39 2 0.060000 47.935001373 14.232000351 10.458999634 0 0 0 # HC + 1239 39 1 -0.120000 49.853000641 13.352000237 10.055000305 0 0 0 # CT + 1240 39 2 0.060000 49.698001862 13.309000015 8.996999741 0 0 0 # HC + 1241 39 2 0.060000 50.408000946 12.493000031 10.368000031 0 0 0 # HC + 1242 39 1 -0.120000 50.638999939 14.628999710 10.406999588 0 0 0 # CT + 1243 39 2 0.060000 50.794998169 14.670999527 11.465000153 0 0 0 # HC + 1244 39 2 0.060000 50.083999634 15.487999916 10.093000412 0 0 0 # HC + 1245 39 1 -0.180000 52.000999451 14.607999802 9.687999725 0 0 0 # CT + 1246 39 2 0.060000 51.846000671 14.564999580 8.630000114 0 0 0 # HC + 1247 39 2 0.060000 52.556999207 13.748000145 10.003000259 0 0 0 # HC + 1248 39 2 0.060000 52.547000885 15.494999886 9.934000015 0 0 0 # HC + 1249 40 1 -0.180000 61.083999634 13.263999939 48.523998260 0 0 0 # CT + 1250 40 2 0.060000 60.016998291 13.326000214 48.478000641 0 0 0 # HC + 1251 40 2 0.060000 61.408000946 12.345000267 48.083000183 0 0 0 # HC + 1252 40 2 0.060000 61.398998260 13.300000191 49.546001434 0 0 0 # HC + 1253 40 1 -0.120000 61.701000214 14.447999954 47.756000519 0 0 0 # CT + 1254 40 2 0.060000 61.375999451 15.366999626 48.196998596 0 0 0 # HC + 1255 40 2 0.060000 62.768001556 14.387000084 47.803001404 0 0 0 # HC + 1256 40 1 -0.120000 61.248001099 14.395999908 46.284999847 0 0 0 # CT + 1257 40 2 0.060000 60.180999756 14.458000183 46.237998962 0 0 0 # HC + 1258 40 2 0.060000 61.573001862 13.477000237 45.844001770 0 0 0 # HC + 1259 40 1 -0.120000 61.865001678 15.579000473 45.515998840 0 0 0 # CT + 1260 40 2 0.060000 62.932998657 15.519000053 45.562999725 0 0 0 # HC + 1261 40 2 0.060000 61.540000916 16.499000549 45.957000732 0 0 0 # HC + 1262 40 1 -0.120000 61.412998199 15.527000427 44.044998169 0 0 0 # CT + 1263 40 2 0.060000 60.346000671 15.588999748 43.997001648 0 0 0 # HC + 1264 40 2 0.060000 61.736999512 14.607999802 43.604000092 0 0 0 # HC + 1265 40 1 -0.120000 62.029998779 16.711000443 43.277000427 0 0 0 # CT + 1266 40 2 0.060000 63.097000122 16.649999619 43.323001862 0 0 0 # HC + 1267 40 2 0.060000 61.705001831 17.629999161 43.716999054 0 0 0 # HC + 1268 40 1 -0.120000 61.576999664 16.659000397 41.805999756 0 0 0 # CT + 1269 40 2 0.060000 60.509998322 16.721000671 41.757999420 0 0 0 # HC + 1270 40 2 0.060000 61.901000977 15.739999771 41.365001678 0 0 0 # HC + 1271 40 1 -0.120000 62.193000793 17.843000412 41.036998749 0 0 0 # CT + 1272 40 2 0.060000 63.261001587 17.781999588 41.083999634 0 0 0 # HC + 1273 40 2 0.060000 61.868999481 18.761999130 41.477001190 0 0 0 # HC + 1274 40 1 -0.120000 61.741001129 17.791000366 39.566001892 0 0 0 # CT + 1275 40 2 0.060000 60.673999786 17.853000641 39.518001556 0 0 0 # HC + 1276 40 2 0.060000 62.066001892 16.871999741 39.125000000 0 0 0 # HC + 1277 40 1 -0.180000 62.358001709 18.975000381 38.796001434 0 0 0 # CT + 1278 40 2 0.060000 63.425998688 18.913999557 38.844001770 0 0 0 # HC + 1279 40 2 0.060000 62.033000946 19.893999100 39.236999512 0 0 0 # HC + 1280 40 2 0.060000 62.042999268 18.937999725 37.773998260 0 0 0 # HC + 1281 41 1 -0.180000 41.951000214 50.361000061 38.964000702 0 0 0 # CT + 1282 41 2 0.060000 41.049999237 50.576999664 38.430000305 0 0 0 # HC + 1283 41 2 0.060000 42.794998169 50.630001068 38.365001678 0 0 0 # HC + 1284 41 2 0.060000 41.991001129 49.314998627 39.187000275 0 0 0 # HC + 1285 41 1 -0.120000 41.974998474 51.165000916 40.277000427 0 0 0 # CT + 1286 41 2 0.060000 41.130001068 50.895000458 40.875999451 0 0 0 # HC + 1287 41 2 0.060000 42.875000000 50.948001862 40.812999725 0 0 0 # HC + 1288 41 1 -0.120000 41.916999817 52.669998169 39.957000732 0 0 0 # CT + 1289 41 2 0.060000 41.015998840 52.887001038 39.422000885 0 0 0 # HC + 1290 41 2 0.060000 42.762001038 52.939998627 39.358001709 0 0 0 # HC + 1291 41 1 -0.120000 41.941001892 53.476001740 41.270000458 0 0 0 # CT + 1292 41 2 0.060000 42.841999054 53.258998871 41.805000305 0 0 0 # HC + 1293 41 2 0.060000 41.096000671 53.206001282 41.868999481 0 0 0 # HC + 1294 41 1 -0.120000 41.883998871 54.980998993 40.950000763 0 0 0 # CT + 1295 41 2 0.060000 40.983001709 55.198001862 40.415000916 0 0 0 # HC + 1296 41 2 0.060000 42.728000641 55.250999451 40.351001740 0 0 0 # HC + 1297 41 1 -0.120000 41.907001495 55.784999847 42.263000488 0 0 0 # CT + 1298 41 2 0.060000 42.807998657 55.569999695 42.798000336 0 0 0 # HC + 1299 41 2 0.060000 41.062999725 55.515998840 42.861000061 0 0 0 # HC + 1300 41 1 -0.120000 41.849998474 57.291000366 41.942001343 0 0 0 # CT + 1301 41 2 0.060000 40.949001312 57.507999420 41.408000946 0 0 0 # HC + 1302 41 2 0.060000 42.694000244 57.561000824 41.344001770 0 0 0 # HC + 1303 41 1 -0.120000 41.873001099 58.096000671 43.255001068 0 0 0 # CT + 1304 41 2 0.060000 42.773998260 57.879001617 43.791000366 0 0 0 # HC + 1305 41 2 0.060000 41.028999329 57.826000214 43.854000092 0 0 0 # HC + 1306 41 1 -0.120000 41.816001892 59.601001740 42.935001373 0 0 0 # CT + 1307 41 2 0.060000 40.915000916 59.819000244 42.400001526 0 0 0 # HC + 1308 41 2 0.060000 42.660999298 59.870998383 42.335998535 0 0 0 # HC + 1309 41 1 -0.180000 41.840000153 60.407001495 44.248001099 0 0 0 # CT + 1310 41 2 0.060000 42.741001129 60.189998627 44.783000946 0 0 0 # HC + 1311 41 2 0.060000 40.994998932 60.137001038 44.847000122 0 0 0 # HC + 1312 41 2 0.060000 41.799999237 61.452999115 44.025001526 0 0 0 # HC + 1313 42 1 -0.180000 12.730999947 52.411998749 37.597999573 0 0 0 # CT + 1314 42 2 0.060000 13.682999611 52.220001221 38.046001434 0 0 0 # HC + 1315 42 2 0.060000 12.845000267 53.118000031 36.804000854 0 0 0 # HC + 1316 42 2 0.060000 12.064000130 52.808998108 38.334999084 0 0 0 # HC + 1317 42 1 -0.120000 12.152000427 51.098999023 37.039001465 0 0 0 # CT + 1318 42 2 0.060000 12.036999702 50.391998291 37.833999634 0 0 0 # HC + 1319 42 2 0.060000 11.199000359 51.290000916 36.591999054 0 0 0 # HC + 1320 42 1 -0.120000 13.111000061 50.527000427 35.979000092 0 0 0 # CT + 1321 42 2 0.060000 14.064000130 50.333999634 36.425998688 0 0 0 # HC + 1322 42 2 0.060000 13.225999832 51.234001160 35.182998657 0 0 0 # HC + 1323 42 1 -0.120000 12.532999992 49.214000702 35.417999268 0 0 0 # CT + 1324 42 2 0.060000 11.579999924 49.404998779 34.971000671 0 0 0 # HC + 1325 42 2 0.060000 12.418999672 48.506999969 36.214000702 0 0 0 # HC + 1326 42 1 -0.120000 13.491999626 48.641998291 34.358001709 0 0 0 # CT + 1327 42 2 0.060000 14.444999695 48.450000763 34.805000305 0 0 0 # HC + 1328 42 2 0.060000 13.607000351 49.347999573 33.562999725 0 0 0 # HC + 1329 42 1 -0.120000 12.913999557 47.328998566 33.798000336 0 0 0 # CT + 1330 42 2 0.060000 11.961000443 47.520000458 33.349998474 0 0 0 # HC + 1331 42 2 0.060000 12.798999786 46.622001648 34.592998505 0 0 0 # HC + 1332 42 1 -0.120000 13.873000145 46.756999969 32.737998962 0 0 0 # CT + 1333 42 2 0.060000 14.824999809 46.564998627 33.185001373 0 0 0 # HC + 1334 42 2 0.060000 13.987999916 47.463001251 31.943000793 0 0 0 # HC + 1335 42 1 -0.120000 13.295000076 45.443000793 32.178001404 0 0 0 # CT + 1336 42 2 0.060000 12.342000008 45.634998322 31.731000900 0 0 0 # HC + 1337 42 2 0.060000 13.180000305 44.736999512 32.972999573 0 0 0 # HC + 1338 42 1 -0.120000 14.253999710 44.872001648 31.117000580 0 0 0 # CT + 1339 42 2 0.060000 15.206999779 44.679000854 31.563999176 0 0 0 # HC + 1340 42 2 0.060000 14.368000031 45.577999115 30.322000504 0 0 0 # HC + 1341 42 1 -0.180000 13.675999641 43.557998657 30.556999207 0 0 0 # CT + 1342 42 2 0.060000 12.722999573 43.750000000 30.110000610 0 0 0 # HC + 1343 42 2 0.060000 13.560999870 42.852001190 31.351999283 0 0 0 # HC + 1344 42 2 0.060000 14.342000008 43.160999298 29.819999695 0 0 0 # HC + 1345 43 1 -0.180000 10.192999840 54.471000671 21.186000824 0 0 0 # CT + 1346 43 2 0.060000 10.133999825 53.750999451 20.398000717 0 0 0 # HC + 1347 43 2 0.060000 10.029000282 53.986999512 22.125999451 0 0 0 # HC + 1348 43 2 0.060000 9.446999550 55.223999023 21.037000656 0 0 0 # HC + 1349 43 1 -0.120000 11.588000298 55.124000549 21.181999207 0 0 0 # CT + 1350 43 2 0.060000 11.753000259 55.608001709 20.242000580 0 0 0 # HC + 1351 43 2 0.060000 11.647000313 55.846000671 21.969999313 0 0 0 # HC + 1352 43 1 -0.120000 12.661999702 54.041000366 21.395999908 0 0 0 # CT + 1353 43 2 0.060000 12.602999687 53.319999695 20.607999802 0 0 0 # HC + 1354 43 2 0.060000 12.496999741 53.556999207 22.336999893 0 0 0 # HC + 1355 43 1 -0.120000 14.057000160 54.693000793 21.392999649 0 0 0 # CT + 1356 43 2 0.060000 14.116000175 55.415000916 22.180999756 0 0 0 # HC + 1357 43 2 0.060000 14.222000122 55.176998138 20.452999115 0 0 0 # HC + 1358 43 1 -0.120000 15.130000114 53.610000610 21.607999802 0 0 0 # CT + 1359 43 2 0.060000 15.071999550 52.888999939 20.819999695 0 0 0 # HC + 1360 43 2 0.060000 14.965999603 53.125999451 22.547000885 0 0 0 # HC + 1361 43 1 -0.120000 16.524999619 54.263000488 21.604000092 0 0 0 # CT + 1362 43 2 0.060000 16.584999084 54.984001160 22.392000198 0 0 0 # HC + 1363 43 2 0.060000 16.690000534 54.747001648 20.663999557 0 0 0 # HC + 1364 43 1 -0.120000 17.599000931 53.180000305 21.818000793 0 0 0 # CT + 1365 43 2 0.060000 17.541000366 52.458999634 21.030000687 0 0 0 # HC + 1366 43 2 0.060000 17.434000015 52.695999146 22.757999420 0 0 0 # HC + 1367 43 1 -0.120000 18.993999481 53.832000732 21.813999176 0 0 0 # CT + 1368 43 2 0.060000 19.052999496 54.554000854 22.601999283 0 0 0 # HC + 1369 43 2 0.060000 19.159000397 54.316001892 20.875000000 0 0 0 # HC + 1370 43 1 -0.120000 20.068000793 52.749000549 22.028999329 0 0 0 # CT + 1371 43 2 0.060000 20.010000229 52.027999878 21.239999771 0 0 0 # HC + 1372 43 2 0.060000 19.902999878 52.264999390 22.968999863 0 0 0 # HC + 1373 43 1 -0.180000 21.462999344 53.401000977 22.024999619 0 0 0 # CT + 1374 43 2 0.060000 21.521999359 54.123001099 22.813999176 0 0 0 # HC + 1375 43 2 0.060000 21.628000259 53.884998322 21.084999084 0 0 0 # HC + 1376 43 2 0.060000 22.208999634 52.647998810 22.173999786 0 0 0 # HC + 1377 44 1 -0.180000 71.278999329 39.054000854 43.379001617 0 0 0 # CT + 1378 44 2 0.060000 70.736000061 39.775001526 42.805000305 0 0 0 # HC + 1379 44 2 0.060000 70.732002258 38.134998322 43.407001495 0 0 0 # HC + 1380 44 2 0.060000 71.413002014 39.419998169 44.375000000 0 0 0 # HC + 1381 44 1 -0.120000 72.654998779 38.812999725 42.730998993 0 0 0 # CT + 1382 44 2 0.060000 73.202003479 39.731998444 42.702999115 0 0 0 # HC + 1383 44 2 0.060000 73.198997498 38.092998505 43.305999756 0 0 0 # HC + 1384 44 1 -0.120000 72.461997986 38.285999298 41.297000885 0 0 0 # CT + 1385 44 2 0.060000 71.918998718 39.006999969 40.722999573 0 0 0 # HC + 1386 44 2 0.060000 71.915000916 37.367000580 41.326000214 0 0 0 # HC + 1387 44 1 -0.120000 73.837997437 38.043998718 40.650001526 0 0 0 # CT + 1388 44 2 0.060000 74.382003784 37.324001312 41.223999023 0 0 0 # HC + 1389 44 2 0.060000 74.385002136 38.964000702 40.620998383 0 0 0 # HC + 1390 44 1 -0.120000 73.644996643 37.516998291 39.215000153 0 0 0 # CT + 1391 44 2 0.060000 73.101997375 38.237998962 38.640998840 0 0 0 # HC + 1392 44 2 0.060000 73.097999573 36.597999573 39.243999481 0 0 0 # HC + 1393 44 1 -0.120000 75.021003723 37.276000977 38.568000793 0 0 0 # CT + 1394 44 2 0.060000 75.565002441 36.555000305 39.141998291 0 0 0 # HC + 1395 44 2 0.060000 75.568000793 38.194999695 38.540000916 0 0 0 # HC + 1396 44 1 -0.120000 74.828002930 36.749000549 37.133998871 0 0 0 # CT + 1397 44 2 0.060000 74.285003662 37.470001221 36.558998108 0 0 0 # HC + 1398 44 2 0.060000 74.280998230 35.830001831 37.161998749 0 0 0 # HC + 1399 44 1 -0.120000 76.205001831 36.507999420 36.486000061 0 0 0 # CT + 1400 44 2 0.060000 76.748001099 35.787998199 37.061000824 0 0 0 # HC + 1401 44 2 0.060000 76.750999451 37.426998138 36.457000732 0 0 0 # HC + 1402 44 1 -0.120000 76.011001587 35.980998993 35.051998138 0 0 0 # CT + 1403 44 2 0.060000 75.469001770 36.701999664 34.477001190 0 0 0 # HC + 1404 44 2 0.060000 75.464996338 35.061000824 35.080001831 0 0 0 # HC + 1405 44 1 -0.180000 77.388000488 35.738998413 34.403999329 0 0 0 # CT + 1406 44 2 0.060000 77.930999756 35.018001556 34.979000092 0 0 0 # HC + 1407 44 2 0.060000 77.933998108 36.659000397 34.375000000 0 0 0 # HC + 1408 44 2 0.060000 77.252998352 35.373001099 33.407001495 0 0 0 # HC + 1409 45 1 -0.180000 58.695999146 30.766000748 17.841999054 0 0 0 # CT + 1410 45 2 0.060000 59.592998505 30.528999329 17.309999466 0 0 0 # HC + 1411 45 2 0.060000 58.713001251 30.290000916 18.799999237 0 0 0 # HC + 1412 45 2 0.060000 57.849998474 30.417999268 17.285999298 0 0 0 # HC + 1413 45 1 -0.120000 58.595001221 32.291000366 18.027000427 0 0 0 # CT + 1414 45 2 0.060000 58.577999115 32.765998840 17.069000244 0 0 0 # HC + 1415 45 2 0.060000 57.696998596 32.527999878 18.559000015 0 0 0 # HC + 1416 45 1 -0.120000 59.812000275 32.791999817 18.826999664 0 0 0 # CT + 1417 45 2 0.060000 60.709999084 32.555999756 18.295999527 0 0 0 # HC + 1418 45 2 0.060000 59.828998566 32.316001892 19.785999298 0 0 0 # HC + 1419 45 1 -0.120000 59.712001801 34.318000793 19.013999939 0 0 0 # CT + 1420 45 2 0.060000 58.812999725 34.554000854 19.545000076 0 0 0 # HC + 1421 45 2 0.060000 59.694999695 34.792999268 18.055000305 0 0 0 # HC + 1422 45 1 -0.120000 60.929000854 34.818000793 19.813999176 0 0 0 # CT + 1423 45 2 0.060000 61.826999664 34.582000732 19.283000946 0 0 0 # HC + 1424 45 2 0.060000 60.945999146 34.342998505 20.771999359 0 0 0 # HC + 1425 45 1 -0.120000 60.827999115 36.344001770 19.999000549 0 0 0 # CT + 1426 45 2 0.060000 59.930000305 36.581001282 20.531000137 0 0 0 # HC + 1427 45 2 0.060000 60.811000824 36.819000244 19.041000366 0 0 0 # HC + 1428 45 1 -0.120000 62.044998169 36.844001770 20.798999786 0 0 0 # CT + 1429 45 2 0.060000 62.943000793 36.609001160 20.267999649 0 0 0 # HC + 1430 45 2 0.060000 62.062000275 36.368999481 21.756999969 0 0 0 # HC + 1431 45 1 -0.120000 61.944999695 38.369998932 20.985000610 0 0 0 # CT + 1432 45 2 0.060000 61.046001434 38.606998444 21.516000748 0 0 0 # HC + 1433 45 2 0.060000 61.928001404 38.845001221 20.027000427 0 0 0 # HC + 1434 45 1 -0.120000 63.161998749 38.870998383 21.784999847 0 0 0 # CT + 1435 45 2 0.060000 64.059997559 38.634998322 21.253999710 0 0 0 # HC + 1436 45 2 0.060000 63.178001404 38.395000458 22.743999481 0 0 0 # HC + 1437 45 1 -0.180000 63.061000824 40.396999359 21.971000671 0 0 0 # CT + 1438 45 2 0.060000 62.162998199 40.632999420 22.503000259 0 0 0 # HC + 1439 45 2 0.060000 63.044998169 40.872001648 21.013000488 0 0 0 # HC + 1440 45 2 0.060000 63.907001495 40.743999481 22.527000427 0 0 0 # HC + 1441 46 1 -0.180000 48.241001129 25.513000488 36.673999786 0 0 0 # CT + 1442 46 2 0.060000 49.298999786 25.576000214 36.813999176 0 0 0 # HC + 1443 46 2 0.060000 48.014999390 25.565999985 35.630001068 0 0 0 # HC + 1444 46 2 0.060000 47.764999390 26.325000763 37.182998657 0 0 0 # HC + 1445 46 1 -0.120000 47.726001740 24.177999496 37.243000031 0 0 0 # CT + 1446 46 2 0.060000 47.952999115 24.125000000 38.287998199 0 0 0 # HC + 1447 46 2 0.060000 46.666999817 24.114999771 37.104999542 0 0 0 # HC + 1448 46 1 -0.120000 48.410999298 23.010000229 36.509998322 0 0 0 # CT + 1449 46 2 0.060000 49.470001221 23.072000504 36.648998260 0 0 0 # HC + 1450 46 2 0.060000 48.183998108 23.062999725 35.465000153 0 0 0 # HC + 1451 46 1 -0.120000 47.895999908 21.673999786 37.077999115 0 0 0 # CT + 1452 46 2 0.060000 46.837001801 21.611000061 36.938999176 0 0 0 # HC + 1453 46 2 0.060000 48.123001099 21.621000290 38.123001099 0 0 0 # HC + 1454 46 1 -0.120000 48.581001282 20.506000519 36.344001770 0 0 0 # CT + 1455 46 2 0.060000 49.638999939 20.568000793 36.484001160 0 0 0 # HC + 1456 46 2 0.060000 48.354000092 20.559000015 35.299999237 0 0 0 # HC + 1457 46 1 -0.120000 48.066001892 19.170999527 36.914001465 0 0 0 # CT + 1458 46 2 0.060000 47.006999969 19.107000351 36.775001526 0 0 0 # HC + 1459 46 2 0.060000 48.291999817 19.118000031 37.958000183 0 0 0 # HC + 1460 46 1 -0.120000 48.750999451 18.003000259 36.180000305 0 0 0 # CT + 1461 46 2 0.060000 49.808998108 18.065000534 36.319999695 0 0 0 # HC + 1462 46 2 0.060000 48.523998260 18.055999756 35.136001587 0 0 0 # HC + 1463 46 1 -0.120000 48.236999512 16.666999817 36.750000000 0 0 0 # CT + 1464 46 2 0.060000 47.176998138 16.604000092 36.611000061 0 0 0 # HC + 1465 46 2 0.060000 48.463001251 16.614000320 37.793998718 0 0 0 # HC + 1466 46 1 -0.120000 48.921001434 15.498999596 36.015998840 0 0 0 # CT + 1467 46 2 0.060000 49.979999542 15.560999870 36.154998779 0 0 0 # HC + 1468 46 2 0.060000 48.694000244 15.552000046 34.971000671 0 0 0 # HC + 1469 46 1 -0.180000 48.405998230 14.163000107 36.584999084 0 0 0 # CT + 1470 46 2 0.060000 47.347000122 14.100000381 36.445999146 0 0 0 # HC + 1471 46 2 0.060000 48.632999420 14.109999657 37.629001617 0 0 0 # HC + 1472 46 2 0.060000 48.881999969 13.350999832 36.075000763 0 0 0 # HC + 1473 47 1 -0.180000 74.940002441 50.776000977 27.025999069 0 0 0 # CT + 1474 47 2 0.060000 74.272003174 50.946998596 26.208000183 0 0 0 # HC + 1475 47 2 0.060000 74.458999634 51.046001434 27.941999435 0 0 0 # HC + 1476 47 2 0.060000 75.820999146 51.369998932 26.896999359 0 0 0 # HC + 1477 47 1 -0.120000 75.328002930 49.285999298 27.069000244 0 0 0 # CT + 1478 47 2 0.060000 75.808998108 49.015998840 26.152999878 0 0 0 # HC + 1479 47 2 0.060000 75.997001648 49.115001678 27.886999130 0 0 0 # HC + 1480 47 1 -0.120000 74.059997559 48.431999207 27.254999161 0 0 0 # CT + 1481 47 2 0.060000 73.391998291 48.602001190 26.437999725 0 0 0 # HC + 1482 47 2 0.060000 73.579002380 48.701999664 28.173000336 0 0 0 # HC + 1483 47 1 -0.120000 74.447998047 46.942001343 27.299999237 0 0 0 # CT + 1484 47 2 0.060000 75.115997314 46.770999908 28.118000031 0 0 0 # HC + 1485 47 2 0.060000 74.928001404 46.671001434 26.382999420 0 0 0 # HC + 1486 47 1 -0.120000 73.180000305 46.087001801 27.486000061 0 0 0 # CT + 1487 47 2 0.060000 72.512001038 46.256999969 26.669000626 0 0 0 # HC + 1488 47 2 0.060000 72.698997498 46.358001709 28.402999878 0 0 0 # HC + 1489 47 1 -0.120000 73.568000793 44.597000122 27.530000687 0 0 0 # CT + 1490 47 2 0.060000 74.236000061 44.425998688 28.347999573 0 0 0 # HC + 1491 47 2 0.060000 74.049003601 44.326999664 26.614000320 0 0 0 # HC + 1492 47 1 -0.120000 72.300003052 43.743000031 27.715999603 0 0 0 # CT + 1493 47 2 0.060000 71.632003784 43.912998199 26.898000717 0 0 0 # HC + 1494 47 2 0.060000 71.819000244 44.013000488 28.631999969 0 0 0 # HC + 1495 47 1 -0.120000 72.686996460 42.252998352 27.760000229 0 0 0 # CT + 1496 47 2 0.060000 73.356002808 42.082000732 28.577999115 0 0 0 # HC + 1497 47 2 0.060000 73.167999268 41.981998444 26.843999863 0 0 0 # HC + 1498 47 1 -0.120000 71.419998169 41.397998810 27.945999146 0 0 0 # CT + 1499 47 2 0.060000 70.750999451 41.568000793 27.128000259 0 0 0 # HC + 1500 47 2 0.060000 70.939002991 41.668998718 28.863000870 0 0 0 # HC + 1501 47 1 -0.180000 71.806999207 39.908000946 27.990999222 0 0 0 # CT + 1502 47 2 0.060000 72.475997925 39.736999512 28.809000015 0 0 0 # HC + 1503 47 2 0.060000 72.288002014 39.637001038 27.073999405 0 0 0 # HC + 1504 47 2 0.060000 70.926002502 39.313999176 28.120000839 0 0 0 # HC + 1505 48 1 -0.180000 48.151000977 60.715000153 59.205001831 0 0 0 # CT + 1506 48 2 0.060000 47.889999390 60.276000977 60.145000458 0 0 0 # HC + 1507 48 2 0.060000 48.612998962 61.666000366 59.370998383 0 0 0 # HC + 1508 48 2 0.060000 47.268001556 60.846000671 58.616001129 0 0 0 # HC + 1509 48 1 -0.120000 49.131999969 59.790000916 58.460998535 0 0 0 # CT + 1510 48 2 0.060000 48.669998169 58.840000153 58.294998169 0 0 0 # HC + 1511 48 2 0.060000 49.393001556 60.229000092 57.520000458 0 0 0 # HC + 1512 48 1 -0.120000 50.402999878 59.602001190 59.310001373 0 0 0 # CT + 1513 48 2 0.060000 50.143001556 59.162998199 60.250000000 0 0 0 # HC + 1514 48 2 0.060000 50.866001129 60.554000854 59.474998474 0 0 0 # HC + 1515 48 1 -0.120000 51.384998322 58.678001404 58.564998627 0 0 0 # CT + 1516 48 2 0.060000 51.645999908 59.117000580 57.625000000 0 0 0 # HC + 1517 48 2 0.060000 50.923000336 57.727001190 58.400001526 0 0 0 # HC + 1518 48 1 -0.120000 52.657001495 58.490001678 59.414001465 0 0 0 # CT + 1519 48 2 0.060000 52.395999908 58.050998688 60.354000092 0 0 0 # HC + 1520 48 2 0.060000 53.118999481 59.439998627 59.580001831 0 0 0 # HC + 1521 48 1 -0.120000 53.638000488 57.564998627 58.669998169 0 0 0 # CT + 1522 48 2 0.060000 53.898998260 58.004001617 57.729999542 0 0 0 # HC + 1523 48 2 0.060000 53.175998688 56.615001678 58.504001617 0 0 0 # HC + 1524 48 1 -0.120000 54.909000397 57.376998901 59.519001007 0 0 0 # CT + 1525 48 2 0.060000 54.648998260 56.937999725 60.458000183 0 0 0 # HC + 1526 48 2 0.060000 55.370998383 58.326999664 59.683998108 0 0 0 # HC + 1527 48 1 -0.120000 55.889999390 56.451999664 58.775001526 0 0 0 # CT + 1528 48 2 0.060000 56.151000977 56.890998840 57.833999634 0 0 0 # HC + 1529 48 2 0.060000 55.429000854 55.500999451 58.609001160 0 0 0 # HC + 1530 48 1 -0.120000 57.161998749 56.263999939 59.623001099 0 0 0 # CT + 1531 48 2 0.060000 56.901000977 55.824001312 60.562999725 0 0 0 # HC + 1532 48 2 0.060000 57.624000549 57.215000153 59.789001465 0 0 0 # HC + 1533 48 1 -0.180000 58.144001007 55.339000702 58.879001617 0 0 0 # CT + 1534 48 2 0.060000 58.403999329 55.777999878 57.937999725 0 0 0 # HC + 1535 48 2 0.060000 57.680999756 54.388000488 58.714000702 0 0 0 # HC + 1536 48 2 0.060000 59.027000427 55.208999634 59.469001770 0 0 0 # HC + 1537 49 1 -0.180000 31.017000198 39.807998657 5.590000153 0 0 0 # CT + 1538 49 2 0.060000 32.047000885 39.652999878 5.833000183 0 0 0 # HC + 1539 49 2 0.060000 30.613000870 38.916000366 5.160999775 0 0 0 # HC + 1540 49 2 0.060000 30.934000015 40.611000061 4.888000011 0 0 0 # HC + 1541 49 1 -0.120000 30.235000610 40.162998199 6.868999958 0 0 0 # CT + 1542 49 2 0.060000 30.638999939 41.055000305 7.297999859 0 0 0 # HC + 1543 49 2 0.060000 29.204999924 40.319000244 6.625000000 0 0 0 # HC + 1544 49 1 -0.120000 30.354999542 39.006999969 7.879000187 0 0 0 # CT + 1545 49 2 0.060000 31.385000229 38.851001740 8.123000145 0 0 0 # HC + 1546 49 2 0.060000 29.950000763 38.113998413 7.449999809 0 0 0 # HC + 1547 49 1 -0.120000 29.572000504 39.360000610 9.157999992 0 0 0 # CT + 1548 49 2 0.060000 28.541999817 39.516998291 8.914999962 0 0 0 # HC + 1549 49 2 0.060000 29.976999283 40.252998352 9.588000298 0 0 0 # HC + 1550 49 1 -0.120000 29.691999435 38.203998566 10.168999672 0 0 0 # CT + 1551 49 2 0.060000 30.721000671 38.048999786 10.413000107 0 0 0 # HC + 1552 49 2 0.060000 29.287000656 37.312000275 9.739999771 0 0 0 # HC + 1553 49 1 -0.120000 28.909999847 38.558998108 11.447999954 0 0 0 # CT + 1554 49 2 0.060000 27.878999710 38.715000153 11.204999924 0 0 0 # HC + 1555 49 2 0.060000 29.313999176 39.451000214 11.876999855 0 0 0 # HC + 1556 49 1 -0.120000 29.028999329 37.402999878 12.458000183 0 0 0 # CT + 1557 49 2 0.060000 30.059000015 37.247001648 12.701999664 0 0 0 # HC + 1558 49 2 0.060000 28.625000000 36.511001587 12.029000282 0 0 0 # HC + 1559 49 1 -0.120000 28.246999741 37.756999969 13.737999916 0 0 0 # CT + 1560 49 2 0.060000 27.216999054 37.912998199 13.494000435 0 0 0 # HC + 1561 49 2 0.060000 28.650999069 38.648998260 14.166999817 0 0 0 # HC + 1562 49 1 -0.120000 28.367000580 36.601001740 14.748000145 0 0 0 # CT + 1563 49 2 0.060000 29.395999908 36.444999695 14.991999626 0 0 0 # HC + 1564 49 2 0.060000 27.961999893 35.708000183 14.317999840 0 0 0 # HC + 1565 49 1 -0.180000 27.583999634 36.953998566 16.027000427 0 0 0 # CT + 1566 49 2 0.060000 26.554000854 37.111000061 15.784000397 0 0 0 # HC + 1567 49 2 0.060000 27.989000320 37.847000122 16.457000732 0 0 0 # HC + 1568 49 2 0.060000 27.666999817 36.151000977 16.729000092 0 0 0 # HC + 1569 50 1 -0.180000 21.377000809 15.706000328 49.311000824 0 0 0 # CT + 1570 50 2 0.060000 21.211000443 15.822999954 50.361000061 0 0 0 # HC + 1571 50 2 0.060000 21.259000778 16.650999069 48.823001862 0 0 0 # HC + 1572 50 2 0.060000 20.669000626 15.008999825 48.914001465 0 0 0 # HC + 1573 50 1 -0.120000 22.804000854 15.178999901 49.071998596 0 0 0 # CT + 1574 50 2 0.060000 22.920999527 14.234000206 49.560001373 0 0 0 # HC + 1575 50 2 0.060000 22.969999313 15.060999870 48.021999359 0 0 0 # HC + 1576 50 1 -0.120000 23.822999954 16.181999207 49.644001007 0 0 0 # CT + 1577 50 2 0.060000 23.658000946 16.298999786 50.694999695 0 0 0 # HC + 1578 50 2 0.060000 23.705999374 17.127000809 49.155998230 0 0 0 # HC + 1579 50 1 -0.120000 25.250999451 15.656000137 49.404998779 0 0 0 # CT + 1580 50 2 0.060000 25.416999817 15.538000107 48.354999542 0 0 0 # HC + 1581 50 2 0.060000 25.368000031 14.710000038 49.894001007 0 0 0 # HC + 1582 50 1 -0.120000 26.270000458 16.659000397 49.977001190 0 0 0 # CT + 1583 50 2 0.060000 26.104999542 16.775999069 51.027000427 0 0 0 # HC + 1584 50 2 0.060000 26.152999878 17.603000641 49.488998413 0 0 0 # HC + 1585 50 1 -0.120000 27.697000504 16.131000519 49.737998962 0 0 0 # CT + 1586 50 2 0.060000 27.864000320 16.013999939 48.687999725 0 0 0 # HC + 1587 50 2 0.060000 27.813999176 15.185999870 50.226001740 0 0 0 # HC + 1588 50 1 -0.120000 28.715999603 17.134000778 50.310001373 0 0 0 # CT + 1589 50 2 0.060000 28.551000595 17.250999451 51.360000610 0 0 0 # HC + 1590 50 2 0.060000 28.599000931 18.079000473 49.823001862 0 0 0 # HC + 1591 50 1 -0.120000 30.143999100 16.607000351 50.071998596 0 0 0 # CT + 1592 50 2 0.060000 30.309999466 16.489999771 49.020999908 0 0 0 # HC + 1593 50 2 0.060000 30.260999680 15.663000107 50.560001373 0 0 0 # HC + 1594 50 1 -0.120000 31.163000107 17.610000610 50.644001007 0 0 0 # CT + 1595 50 2 0.060000 30.997999191 17.728000641 51.694000244 0 0 0 # HC + 1596 50 2 0.060000 31.045999527 18.555999756 50.154998779 0 0 0 # HC + 1597 50 1 -0.180000 32.590999603 17.083999634 50.404998779 0 0 0 # CT + 1598 50 2 0.060000 32.756999969 16.965999603 49.354000092 0 0 0 # HC + 1599 50 2 0.060000 32.708999634 16.138999939 50.893001556 0 0 0 # HC + 1600 50 2 0.060000 33.298999786 17.781000137 50.801998138 0 0 0 # HC + 1601 51 1 -0.180000 51.589000702 35.789001465 49.939998627 0 0 0 # CT + 1602 51 2 0.060000 52.068000793 36.199001312 49.076999664 0 0 0 # HC + 1603 51 2 0.060000 52.140998840 36.055999756 50.817001343 0 0 0 # HC + 1604 51 2 0.060000 51.550998688 34.722999573 49.854000092 0 0 0 # HC + 1605 51 1 -0.120000 50.155998230 36.345001221 50.044998169 0 0 0 # CT + 1606 51 2 0.060000 49.604000092 36.076999664 49.168998718 0 0 0 # HC + 1607 51 2 0.060000 49.675998688 35.933998108 50.909000397 0 0 0 # HC + 1608 51 1 -0.120000 50.210998535 37.879001617 50.169998169 0 0 0 # CT + 1609 51 2 0.060000 50.689998627 38.290000916 49.305999756 0 0 0 # HC + 1610 51 2 0.060000 50.763000488 38.146999359 51.047000885 0 0 0 # HC + 1611 51 1 -0.120000 48.778999329 38.437000275 50.276000977 0 0 0 # CT + 1612 51 2 0.060000 48.298000336 38.025001526 51.138999939 0 0 0 # HC + 1613 51 2 0.060000 48.227001190 38.168998718 49.397998810 0 0 0 # HC + 1614 51 1 -0.120000 48.833000183 39.971000671 50.400001526 0 0 0 # CT + 1615 51 2 0.060000 49.312000275 40.381999969 49.535999298 0 0 0 # HC + 1616 51 2 0.060000 49.384998322 40.237998962 51.276000977 0 0 0 # HC + 1617 51 1 -0.120000 47.401000977 40.527000427 50.505001068 0 0 0 # CT + 1618 51 2 0.060000 46.919998169 40.117000580 51.368000031 0 0 0 # HC + 1619 51 2 0.060000 46.848999023 40.259998322 49.629001617 0 0 0 # HC + 1620 51 1 -0.120000 47.455001831 42.061000824 50.629001617 0 0 0 # CT + 1621 51 2 0.060000 47.933998108 42.472000122 49.765998840 0 0 0 # HC + 1622 51 2 0.060000 48.006999969 42.328998566 51.505001068 0 0 0 # HC + 1623 51 1 -0.120000 46.022998810 42.618999481 50.734001160 0 0 0 # CT + 1624 51 2 0.060000 45.541999817 42.208000183 51.597999573 0 0 0 # HC + 1625 51 2 0.060000 45.471000671 42.351001740 49.858001709 0 0 0 # HC + 1626 51 1 -0.120000 46.076999664 44.152999878 50.858001709 0 0 0 # CT + 1627 51 2 0.060000 46.556999207 44.563999176 49.994998932 0 0 0 # HC + 1628 51 2 0.060000 46.629001617 44.421001434 51.736000061 0 0 0 # HC + 1629 51 1 -0.180000 44.645000458 44.709999084 50.965000153 0 0 0 # CT + 1630 51 2 0.060000 44.165000916 44.298999786 51.827999115 0 0 0 # HC + 1631 51 2 0.060000 44.092998505 44.443000793 50.087001801 0 0 0 # HC + 1632 51 2 0.060000 44.682998657 45.776000977 51.050998688 0 0 0 # HC + 1633 52 1 -0.180000 50.665000916 48.472999573 30.684999466 0 0 0 # CT + 1634 52 2 0.060000 51.155998230 48.636001587 29.747999191 0 0 0 # HC + 1635 52 2 0.060000 51.155998230 47.681999207 31.211999893 0 0 0 # HC + 1636 52 2 0.060000 49.644001007 48.203998566 30.510000229 0 0 0 # HC + 1637 52 1 -0.120000 50.719001770 49.762001038 31.524999619 0 0 0 # CT + 1638 52 2 0.060000 50.228000641 50.553001404 30.996999741 0 0 0 # HC + 1639 52 2 0.060000 50.228000641 49.598999023 32.460998535 0 0 0 # HC + 1640 52 1 -0.120000 52.188999176 50.147998810 31.777000427 0 0 0 # CT + 1641 52 2 0.060000 52.680000305 50.312000275 30.840999603 0 0 0 # HC + 1642 52 2 0.060000 52.680000305 49.356998444 32.305000305 0 0 0 # HC + 1643 52 1 -0.120000 52.243999481 51.437000275 32.618000031 0 0 0 # CT + 1644 52 2 0.060000 51.751998901 51.273998260 33.554000854 0 0 0 # HC + 1645 52 2 0.060000 51.752998352 52.228000641 32.090000153 0 0 0 # HC + 1646 52 1 -0.120000 53.713001251 51.823001862 32.869998932 0 0 0 # CT + 1647 52 2 0.060000 54.205001831 51.986999512 31.934000015 0 0 0 # HC + 1648 52 2 0.060000 54.205001831 51.033000946 33.396999359 0 0 0 # HC + 1649 52 1 -0.120000 53.768001556 53.112998962 33.709999084 0 0 0 # CT + 1650 52 2 0.060000 53.277000427 52.950000763 34.646999359 0 0 0 # HC + 1651 52 2 0.060000 53.277000427 53.902999878 33.182998657 0 0 0 # HC + 1652 52 1 -0.120000 55.236999512 53.499000549 33.962001801 0 0 0 # CT + 1653 52 2 0.060000 55.729000092 53.662998199 33.026000977 0 0 0 # HC + 1654 52 2 0.060000 55.728000641 52.708000183 34.488998413 0 0 0 # HC + 1655 52 1 -0.120000 55.291999817 54.789001465 34.801998138 0 0 0 # CT + 1656 52 2 0.060000 54.800998688 54.625999451 35.738998413 0 0 0 # HC + 1657 52 2 0.060000 54.800998688 55.578998566 34.275001526 0 0 0 # HC + 1658 52 1 -0.120000 56.762001038 55.174999237 35.054000854 0 0 0 # CT + 1659 52 2 0.060000 57.252998352 55.339000702 34.118000031 0 0 0 # HC + 1660 52 2 0.060000 57.252998352 54.383998871 35.582000732 0 0 0 # HC + 1661 52 1 -0.180000 56.817001343 56.464000702 35.895000458 0 0 0 # CT + 1662 52 2 0.060000 56.325000763 56.300998688 36.832000732 0 0 0 # HC + 1663 52 2 0.060000 56.326000214 57.255001068 35.367000580 0 0 0 # HC + 1664 52 2 0.060000 57.838001251 56.731998444 36.069999695 0 0 0 # HC + 1665 53 1 -0.180000 25.746999741 62.506000519 58.058998108 0 0 0 # CT + 1666 53 2 0.060000 25.002000809 62.611000061 58.819000244 0 0 0 # HC + 1667 53 2 0.060000 25.375999451 62.902000427 57.137001038 0 0 0 # HC + 1668 53 2 0.060000 25.985000610 61.471000671 57.932998657 0 0 0 # HC + 1669 53 1 -0.120000 27.014999390 63.275001526 58.474998474 0 0 0 # CT + 1670 53 2 0.060000 27.385999680 62.880001068 59.396999359 0 0 0 # HC + 1671 53 2 0.060000 27.761999130 63.169998169 57.715999603 0 0 0 # HC + 1672 53 1 -0.120000 26.673999786 64.765998840 58.655998230 0 0 0 # CT + 1673 53 2 0.060000 25.927999496 64.872001648 59.416000366 0 0 0 # HC + 1674 53 2 0.060000 26.302999496 65.162002563 57.733001709 0 0 0 # HC + 1675 53 1 -0.120000 27.941999435 65.536003113 59.070999146 0 0 0 # CT + 1676 53 2 0.060000 28.688999176 65.430999756 58.312000275 0 0 0 # HC + 1677 53 2 0.060000 28.312999725 65.140998840 59.993999481 0 0 0 # HC + 1678 53 1 -0.120000 27.600999832 67.027000427 59.252998352 0 0 0 # CT + 1679 53 2 0.060000 26.854999542 67.133003235 60.012001038 0 0 0 # HC + 1680 53 2 0.060000 27.229999542 67.422996521 58.331001282 0 0 0 # HC + 1681 53 1 -0.120000 28.868999481 67.795997620 59.667999268 0 0 0 # CT + 1682 53 2 0.060000 29.614999771 67.692001343 58.909000397 0 0 0 # HC + 1683 53 2 0.060000 29.239999771 67.401000977 60.590000153 0 0 0 # HC + 1684 53 1 -0.120000 28.527000427 69.287002563 59.849998474 0 0 0 # CT + 1685 53 2 0.060000 27.781999588 69.392997742 60.609001160 0 0 0 # HC + 1686 53 2 0.060000 28.156000137 69.682998657 58.928001404 0 0 0 # HC + 1687 53 1 -0.120000 29.795000076 70.056999207 60.265998840 0 0 0 # CT + 1688 53 2 0.060000 30.541999817 69.950996399 59.506000519 0 0 0 # HC + 1689 53 2 0.060000 30.166000366 69.661003113 61.187999725 0 0 0 # HC + 1690 53 1 -0.120000 29.454000473 71.547996521 60.446998596 0 0 0 # CT + 1691 53 2 0.060000 28.708000183 71.652999878 61.206001282 0 0 0 # HC + 1692 53 2 0.060000 29.083000183 71.944000244 59.523998260 0 0 0 # HC + 1693 53 1 -0.180000 30.722000122 72.318000793 60.861999512 0 0 0 # CT + 1694 53 2 0.060000 31.468000412 72.211997986 60.103000641 0 0 0 # HC + 1695 53 2 0.060000 31.091999054 71.921997070 61.784999847 0 0 0 # HC + 1696 53 2 0.060000 30.483999252 73.353996277 60.987998962 0 0 0 # HC + 1697 54 1 -0.180000 59.730998993 64.929000854 31.243000031 0 0 0 # CT + 1698 54 2 0.060000 59.354999542 65.897003174 31.499000549 0 0 0 # HC + 1699 54 2 0.060000 60.118000031 64.948997498 30.246000290 0 0 0 # HC + 1700 54 2 0.060000 58.938999176 64.211997986 31.304000854 0 0 0 # HC + 1701 54 1 -0.120000 60.853000641 64.538002014 32.222999573 0 0 0 # CT + 1702 54 2 0.060000 60.465000153 64.517997742 33.219001770 0 0 0 # HC + 1703 54 2 0.060000 61.228000641 63.569000244 31.966999054 0 0 0 # HC + 1704 54 1 -0.120000 61.992000580 65.569000244 32.134998322 0 0 0 # CT + 1705 54 2 0.060000 61.618000031 66.538002014 32.390998840 0 0 0 # HC + 1706 54 2 0.060000 62.381000519 65.588996887 31.138000488 0 0 0 # HC + 1707 54 1 -0.120000 63.116001129 65.178001404 33.113998413 0 0 0 # CT + 1708 54 2 0.060000 63.491001129 64.208999634 32.858001709 0 0 0 # HC + 1709 54 2 0.060000 62.727001190 65.158996582 34.111999512 0 0 0 # HC + 1710 54 1 -0.120000 64.254997253 66.209999084 33.027000427 0 0 0 # CT + 1711 54 2 0.060000 63.881000519 67.179000854 33.283000946 0 0 0 # HC + 1712 54 2 0.060000 64.642997742 66.230003357 32.029998779 0 0 0 # HC + 1713 54 1 -0.120000 65.376998901 65.819000244 34.006000519 0 0 0 # CT + 1714 54 2 0.060000 65.752998352 64.849998474 33.750999451 0 0 0 # HC + 1715 54 2 0.060000 64.989997864 65.799003601 35.002998352 0 0 0 # HC + 1716 54 1 -0.120000 66.516998291 66.849998474 33.918998718 0 0 0 # CT + 1717 54 2 0.060000 66.141998291 67.819000244 34.174999237 0 0 0 # HC + 1718 54 2 0.060000 66.904998779 66.870002747 32.922000885 0 0 0 # HC + 1719 54 1 -0.120000 67.639999390 66.459999084 34.898998260 0 0 0 # CT + 1720 54 2 0.060000 68.014999390 65.490997314 34.643001556 0 0 0 # HC + 1721 54 2 0.060000 67.251998901 66.440002441 35.895999908 0 0 0 # HC + 1722 54 1 -0.120000 68.779998779 67.490997314 34.811000824 0 0 0 # CT + 1723 54 2 0.060000 68.404998779 68.459999084 35.068000793 0 0 0 # HC + 1724 54 2 0.060000 69.167999268 67.511001587 33.813999176 0 0 0 # HC + 1725 54 1 -0.180000 69.902999878 67.099998474 35.790000916 0 0 0 # CT + 1726 54 2 0.060000 70.277999878 66.130996704 35.534999847 0 0 0 # HC + 1727 54 2 0.060000 69.514999390 67.081001282 36.787998199 0 0 0 # HC + 1728 54 2 0.060000 70.694999695 67.817001343 35.729999542 0 0 0 # HC + 1729 55 1 -0.180000 74.906997681 16.143999100 58.212001801 0 0 0 # CT + 1730 55 2 0.060000 75.010002136 16.961999893 58.894001007 0 0 0 # HC + 1731 55 2 0.060000 75.744003296 15.486000061 58.312999725 0 0 0 # HC + 1732 55 2 0.060000 74.864997864 16.517999649 57.210998535 0 0 0 # HC + 1733 55 1 -0.120000 73.609001160 15.376000404 58.526000977 0 0 0 # CT + 1734 55 2 0.060000 72.772003174 16.034000397 58.425998688 0 0 0 # HC + 1735 55 2 0.060000 73.503997803 14.557999611 57.844001770 0 0 0 # HC + 1736 55 1 -0.120000 73.668998718 14.838000298 59.967998505 0 0 0 # CT + 1737 55 2 0.060000 73.773002625 15.654999733 60.650001526 0 0 0 # HC + 1738 55 2 0.060000 74.507003784 14.178999901 60.069000244 0 0 0 # HC + 1739 55 1 -0.120000 72.372001648 14.067999840 60.283000946 0 0 0 # CT + 1740 55 2 0.060000 72.266998291 13.250000000 59.601001740 0 0 0 # HC + 1741 55 2 0.060000 71.533996582 14.727000237 60.181999207 0 0 0 # HC + 1742 55 1 -0.120000 72.431999207 13.529999733 61.724998474 0 0 0 # CT + 1743 55 2 0.060000 72.536003113 14.347000122 62.407001495 0 0 0 # HC + 1744 55 2 0.060000 73.268997192 12.871999741 61.825000763 0 0 0 # HC + 1745 55 1 -0.120000 71.134002686 12.762000084 62.039001465 0 0 0 # CT + 1746 55 2 0.060000 71.029998779 11.942999840 61.356998444 0 0 0 # HC + 1747 55 2 0.060000 70.296997070 13.418999672 61.937999725 0 0 0 # HC + 1748 55 1 -0.120000 71.194000244 12.222999573 63.479999542 0 0 0 # CT + 1749 55 2 0.060000 71.297996521 13.041000366 64.163002014 0 0 0 # HC + 1750 55 2 0.060000 72.030998230 11.565999985 63.581001282 0 0 0 # HC + 1751 55 1 -0.120000 69.897003174 11.454999924 63.796001434 0 0 0 # CT + 1752 55 2 0.060000 69.791999817 10.637000084 63.112998962 0 0 0 # HC + 1753 55 2 0.060000 69.058998108 12.112000465 63.694999695 0 0 0 # HC + 1754 55 1 -0.120000 69.956001282 10.916999817 65.236999512 0 0 0 # CT + 1755 55 2 0.060000 70.059997559 11.734000206 65.918998718 0 0 0 # HC + 1756 55 2 0.060000 70.793998718 10.258000374 65.337997437 0 0 0 # HC + 1757 55 1 -0.180000 68.658996582 10.147000313 65.552001953 0 0 0 # CT + 1758 55 2 0.060000 68.555000305 9.329000473 64.870002747 0 0 0 # HC + 1759 55 2 0.060000 67.821998596 10.805999756 65.450996399 0 0 0 # HC + 1760 55 2 0.060000 68.700996399 9.772999763 66.554000854 0 0 0 # HC + 1761 56 1 -0.180000 14.845000267 72.796997070 46.861000061 0 0 0 # CT + 1762 56 2 0.060000 15.413000107 72.387001038 47.668998718 0 0 0 # HC + 1763 56 2 0.060000 15.401000023 73.583000183 46.395000458 0 0 0 # HC + 1764 56 2 0.060000 13.923000336 73.188003540 47.236999512 0 0 0 # HC + 1765 56 1 -0.120000 14.550000191 71.694000244 45.827999115 0 0 0 # CT + 1766 56 2 0.060000 13.993000031 70.907997131 46.294998169 0 0 0 # HC + 1767 56 2 0.060000 13.979999542 72.103996277 45.020999908 0 0 0 # HC + 1768 56 1 -0.120000 15.876999855 71.130996704 45.286998749 0 0 0 # CT + 1769 56 2 0.060000 16.447000504 70.721000671 46.094001770 0 0 0 # HC + 1770 56 2 0.060000 16.434000015 71.916999817 44.819999695 0 0 0 # HC + 1771 56 1 -0.120000 15.583000183 70.027999878 44.252998352 0 0 0 # CT + 1772 56 2 0.060000 15.012999535 70.438003540 43.444999695 0 0 0 # HC + 1773 56 2 0.060000 15.027000427 69.240997314 44.720001221 0 0 0 # HC + 1774 56 1 -0.120000 16.910999298 69.464996338 43.710998535 0 0 0 # CT + 1775 56 2 0.060000 17.479999542 69.054000854 44.518001556 0 0 0 # HC + 1776 56 2 0.060000 17.466999054 70.250000000 43.244998932 0 0 0 # HC + 1777 56 1 -0.120000 16.615999222 68.361000061 42.678001404 0 0 0 # CT + 1778 56 2 0.060000 16.047000885 68.771003723 41.869998932 0 0 0 # HC + 1779 56 2 0.060000 16.059000015 67.575996399 43.145000458 0 0 0 # HC + 1780 56 1 -0.120000 17.943000793 67.799003601 42.137001038 0 0 0 # CT + 1781 56 2 0.060000 18.513000488 67.388000488 42.944000244 0 0 0 # HC + 1782 56 2 0.060000 18.500000000 68.583999634 41.671001434 0 0 0 # HC + 1783 56 1 -0.120000 17.649000168 66.694000244 41.104000092 0 0 0 # CT + 1784 56 2 0.060000 17.079000473 67.103996277 40.296001434 0 0 0 # HC + 1785 56 2 0.060000 17.093000412 65.908996582 41.569999695 0 0 0 # HC + 1786 56 1 -0.120000 18.976999283 66.132003784 40.562000275 0 0 0 # CT + 1787 56 2 0.060000 19.545999527 65.721000671 41.368999481 0 0 0 # HC + 1788 56 2 0.060000 19.533000946 66.917999268 40.095001221 0 0 0 # HC + 1789 56 1 -0.180000 18.683000565 65.027999878 39.527999878 0 0 0 # CT + 1790 56 2 0.060000 18.113000870 65.438003540 38.720001221 0 0 0 # HC + 1791 56 2 0.060000 18.125999451 64.241996765 39.994998932 0 0 0 # HC + 1792 56 2 0.060000 19.604999542 64.637001038 39.152000427 0 0 0 # HC + 1793 57 1 -0.180000 26.599000931 58.984001160 21.566999435 0 0 0 # CT + 1794 57 2 0.060000 25.854999542 59.451000214 22.177999496 0 0 0 # HC + 1795 57 2 0.060000 26.531000137 59.363998413 20.569999695 0 0 0 # HC + 1796 57 2 0.060000 26.438999176 57.925998688 21.558000565 0 0 0 # HC + 1797 57 1 -0.120000 27.996000290 59.285999298 22.138999939 0 0 0 # CT + 1798 57 2 0.060000 28.063999176 58.907001495 23.136999130 0 0 0 # HC + 1799 57 2 0.060000 28.740999222 58.818000793 21.527999878 0 0 0 # HC + 1800 57 1 -0.120000 28.226999283 60.808998108 22.152000427 0 0 0 # CT + 1801 57 2 0.060000 27.482999802 61.277000427 22.763000488 0 0 0 # HC + 1802 57 2 0.060000 28.159999847 61.188999176 21.153999329 0 0 0 # HC + 1803 57 1 -0.120000 29.625000000 61.111999512 22.722999573 0 0 0 # CT + 1804 57 2 0.060000 30.368999481 60.644001007 22.113000870 0 0 0 # HC + 1805 57 2 0.060000 29.691999435 60.731998444 23.722000122 0 0 0 # HC + 1806 57 1 -0.120000 29.854999542 62.634998322 22.736000061 0 0 0 # CT + 1807 57 2 0.060000 29.111999512 63.102001190 23.347000122 0 0 0 # HC + 1808 57 2 0.060000 29.788000107 63.013999939 21.739000320 0 0 0 # HC + 1809 57 1 -0.120000 31.253000259 62.936000824 23.308000565 0 0 0 # CT + 1810 57 2 0.060000 31.996999741 62.469001770 22.697999954 0 0 0 # HC + 1811 57 2 0.060000 31.319999695 62.556999207 24.305999756 0 0 0 # HC + 1812 57 1 -0.120000 31.482999802 64.458999634 23.320999146 0 0 0 # CT + 1813 57 2 0.060000 30.739999771 64.927001953 23.931999207 0 0 0 # HC + 1814 57 2 0.060000 31.416000366 64.838996887 22.323999405 0 0 0 # HC + 1815 57 1 -0.120000 32.881000519 64.762001038 23.892999649 0 0 0 # CT + 1816 57 2 0.060000 33.625000000 64.293998718 23.283000946 0 0 0 # HC + 1817 57 2 0.060000 32.948001862 64.382003784 24.891000748 0 0 0 # HC + 1818 57 1 -0.120000 33.111000061 66.285003662 23.906000137 0 0 0 # CT + 1819 57 2 0.060000 32.368000031 66.752998352 24.517000198 0 0 0 # HC + 1820 57 2 0.060000 33.043998718 66.664001465 22.908000946 0 0 0 # HC + 1821 57 1 -0.180000 34.509998322 66.587997437 24.476999283 0 0 0 # CT + 1822 57 2 0.060000 35.254001617 66.120002747 23.867000580 0 0 0 # HC + 1823 57 2 0.060000 34.576000214 66.208000183 25.475999832 0 0 0 # HC + 1824 57 2 0.060000 34.668998718 67.646003723 24.486000061 0 0 0 # HC + 1825 58 1 -0.180000 77.933998108 31.572000504 29.542999268 0 0 0 # CT + 1826 58 2 0.060000 77.700996399 32.554000854 29.188999176 0 0 0 # HC + 1827 58 2 0.060000 78.834999084 31.604999542 30.118000031 0 0 0 # HC + 1828 58 2 0.060000 78.067001343 30.915000916 28.708999634 0 0 0 # HC + 1829 58 1 -0.120000 76.780998230 31.055999756 30.423000336 0 0 0 # CT + 1830 58 2 0.060000 75.879997253 31.023000717 29.847999573 0 0 0 # HC + 1831 58 2 0.060000 77.013999939 30.072999954 30.775999069 0 0 0 # HC + 1832 58 1 -0.120000 76.589996338 32.000999451 31.624000549 0 0 0 # CT + 1833 58 2 0.060000 76.357002258 32.983001709 31.271999359 0 0 0 # HC + 1834 58 2 0.060000 77.491996765 32.033000946 32.200000763 0 0 0 # HC + 1835 58 1 -0.120000 75.438003540 31.483999252 32.506000519 0 0 0 # CT + 1836 58 2 0.060000 75.670997620 30.500999451 32.859001160 0 0 0 # HC + 1837 58 2 0.060000 74.536003113 31.452999115 31.930000305 0 0 0 # HC + 1838 58 1 -0.120000 75.247001648 32.429000854 33.707000732 0 0 0 # CT + 1839 58 2 0.060000 75.013000488 33.411998749 33.354000092 0 0 0 # HC + 1840 58 2 0.060000 76.148002625 32.462001801 34.282001495 0 0 0 # HC + 1841 58 1 -0.120000 74.094001770 31.913000107 34.587001801 0 0 0 # CT + 1842 58 2 0.060000 74.327003479 30.930000305 34.941001892 0 0 0 # HC + 1843 58 2 0.060000 73.193000793 31.879999161 34.012001038 0 0 0 # HC + 1844 58 1 -0.120000 73.902999878 32.858001709 35.787998199 0 0 0 # CT + 1845 58 2 0.060000 73.668998718 33.840000153 35.436000824 0 0 0 # HC + 1846 58 2 0.060000 74.804000854 32.889999390 36.363998413 0 0 0 # HC + 1847 58 1 -0.120000 72.750000000 32.341999054 36.669998169 0 0 0 # CT + 1848 58 2 0.060000 72.983001709 31.358999252 37.022998810 0 0 0 # HC + 1849 58 2 0.060000 71.848999023 32.310001373 36.094001770 0 0 0 # HC + 1850 58 1 -0.120000 72.558998108 33.286998749 37.870998383 0 0 0 # CT + 1851 58 2 0.060000 72.324996948 34.269001007 37.518001556 0 0 0 # HC + 1852 58 2 0.060000 73.460998535 33.319000244 38.445999146 0 0 0 # HC + 1853 58 1 -0.180000 71.405998230 32.770000458 38.751998901 0 0 0 # CT + 1854 58 2 0.060000 71.638999939 31.787000656 39.104999542 0 0 0 # HC + 1855 58 2 0.060000 70.503997803 32.738998413 38.176998138 0 0 0 # HC + 1856 58 2 0.060000 71.274002075 33.426998138 39.587001801 0 0 0 # HC + 1857 59 1 -0.180000 63.180000305 41.269001007 29.048999786 0 0 0 # CT + 1858 59 2 0.060000 62.324001312 41.129001617 28.423000336 0 0 0 # HC + 1859 59 2 0.060000 63.824001312 42.005001068 28.614999771 0 0 0 # HC + 1860 59 2 0.060000 63.708000183 40.342998505 29.142000198 0 0 0 # HC + 1861 59 1 -0.120000 62.724998474 41.742000580 30.441999435 0 0 0 # CT + 1862 59 2 0.060000 62.082000732 41.006000519 30.875999451 0 0 0 # HC + 1863 59 2 0.060000 63.582000732 41.881000519 31.069000244 0 0 0 # HC + 1864 59 1 -0.120000 61.965000153 43.075000763 30.308000565 0 0 0 # CT + 1865 59 2 0.060000 61.109001160 42.936000824 29.681999207 0 0 0 # HC + 1866 59 2 0.060000 62.610000610 43.811000824 29.874000549 0 0 0 # HC + 1867 59 1 -0.120000 61.511001587 43.548999786 31.701999664 0 0 0 # CT + 1868 59 2 0.060000 62.367000580 43.687999725 32.327999115 0 0 0 # HC + 1869 59 2 0.060000 60.866001129 42.812999725 32.134998322 0 0 0 # HC + 1870 59 1 -0.120000 60.750999451 44.881999969 31.568000793 0 0 0 # CT + 1871 59 2 0.060000 59.895000458 44.743000031 30.941999435 0 0 0 # HC + 1872 59 2 0.060000 61.395000458 45.617000580 31.134000778 0 0 0 # HC + 1873 59 1 -0.120000 60.296001434 45.354999542 32.960998535 0 0 0 # CT + 1874 59 2 0.060000 61.152000427 45.493999481 33.588001251 0 0 0 # HC + 1875 59 2 0.060000 59.652999878 44.618999481 33.395000458 0 0 0 # HC + 1876 59 1 -0.120000 59.535999298 46.687000275 32.826999664 0 0 0 # CT + 1877 59 2 0.060000 58.680000305 46.548000336 32.201000214 0 0 0 # HC + 1878 59 2 0.060000 60.180000305 47.423000336 32.393001556 0 0 0 # HC + 1879 59 1 -0.120000 59.081001282 47.160999298 34.220001221 0 0 0 # CT + 1880 59 2 0.060000 59.937000275 47.299999237 34.847000122 0 0 0 # HC + 1881 59 2 0.060000 58.437000275 46.424999237 34.653999329 0 0 0 # HC + 1882 59 1 -0.120000 58.320999146 48.493999481 34.085998535 0 0 0 # CT + 1883 59 2 0.060000 57.465000153 48.354999542 33.459999084 0 0 0 # HC + 1884 59 2 0.060000 58.965999603 49.229999542 33.652000427 0 0 0 # HC + 1885 59 1 -0.180000 57.867000580 48.967998505 35.479999542 0 0 0 # CT + 1886 59 2 0.060000 58.722999573 49.106998444 36.106998444 0 0 0 # HC + 1887 59 2 0.060000 57.222000122 48.231998444 35.914001465 0 0 0 # HC + 1888 59 2 0.060000 57.339000702 49.894001007 35.386001587 0 0 0 # HC + 1889 60 1 -0.180000 44.259998322 7.271999836 45.708999634 0 0 0 # CT + 1890 60 2 0.060000 43.673999786 7.611999989 44.881999969 0 0 0 # HC + 1891 60 2 0.060000 44.769001007 6.370999813 45.439998627 0 0 0 # HC + 1892 60 2 0.060000 43.619998932 7.083000183 46.546001434 0 0 0 # HC + 1893 60 1 -0.120000 45.291000366 8.350999832 46.087001801 0 0 0 # CT + 1894 60 2 0.060000 44.782001495 9.253000259 46.355998993 0 0 0 # HC + 1895 60 2 0.060000 45.876998901 8.010999680 46.915000916 0 0 0 # HC + 1896 60 1 -0.120000 46.213001251 8.623000145 44.882999420 0 0 0 # CT + 1897 60 2 0.060000 45.626998901 8.963000298 44.055000305 0 0 0 # HC + 1898 60 2 0.060000 46.722999573 7.721000195 44.612998962 0 0 0 # HC + 1899 60 1 -0.120000 47.245998383 9.701999664 45.259998322 0 0 0 # CT + 1900 60 2 0.060000 47.831001282 9.362000465 46.088001251 0 0 0 # HC + 1901 60 2 0.060000 46.736000061 10.604000092 45.528999329 0 0 0 # HC + 1902 60 1 -0.120000 48.166999817 9.972999573 44.055999756 0 0 0 # CT + 1903 60 2 0.060000 47.582000732 10.312999725 43.228000641 0 0 0 # HC + 1904 60 2 0.060000 48.675998688 9.071999550 43.785999298 0 0 0 # HC + 1905 60 1 -0.120000 49.199001312 11.052000046 44.432998657 0 0 0 # CT + 1906 60 2 0.060000 49.784999847 10.713000298 45.261001587 0 0 0 # HC + 1907 60 2 0.060000 48.688999176 11.954000473 44.702999115 0 0 0 # HC + 1908 60 1 -0.120000 50.119998932 11.324000359 43.229000092 0 0 0 # CT + 1909 60 2 0.060000 49.534999847 11.663999557 42.401000977 0 0 0 # HC + 1910 60 2 0.060000 50.629001617 10.421999931 42.959999084 0 0 0 # HC + 1911 60 1 -0.120000 51.152000427 12.402999878 43.605998993 0 0 0 # CT + 1912 60 2 0.060000 51.737998962 12.062999725 44.433998108 0 0 0 # HC + 1913 60 2 0.060000 50.643001556 13.305000305 43.875000000 0 0 0 # HC + 1914 60 1 -0.120000 52.074001312 12.675000191 42.402000427 0 0 0 # CT + 1915 60 2 0.060000 51.487998962 13.015000343 41.574001312 0 0 0 # HC + 1916 60 2 0.060000 52.583000183 11.772999763 42.132999420 0 0 0 # HC + 1917 60 1 -0.180000 53.105998993 13.753999710 42.778999329 0 0 0 # CT + 1918 60 2 0.060000 53.692001343 13.413999557 43.606998444 0 0 0 # HC + 1919 60 2 0.060000 52.597000122 14.656000137 43.048000336 0 0 0 # HC + 1920 60 2 0.060000 53.745998383 13.942000389 41.942001343 0 0 0 # HC + 1921 61 1 -0.180000 37.273998260 75.587997437 31.549999237 0 0 0 # CT + 1922 61 2 0.060000 37.562000275 74.737998962 30.969999313 0 0 0 # HC + 1923 61 2 0.060000 37.058998108 75.280998230 32.551998138 0 0 0 # HC + 1924 61 2 0.060000 36.402000427 76.035003662 31.120000839 0 0 0 # HC + 1925 61 1 -0.120000 38.422000885 76.614997864 31.562999725 0 0 0 # CT + 1926 61 2 0.060000 38.637001038 76.921997070 30.561000824 0 0 0 # HC + 1927 61 2 0.060000 38.133998871 77.466003418 32.143001556 0 0 0 # HC + 1928 61 1 -0.120000 39.676998138 75.972000122 32.182998657 0 0 0 # CT + 1929 61 2 0.060000 39.965999603 75.121002197 31.601999283 0 0 0 # HC + 1930 61 2 0.060000 39.462001801 75.665000916 33.185001373 0 0 0 # HC + 1931 61 1 -0.120000 40.826000214 76.998001099 32.195999146 0 0 0 # CT + 1932 61 2 0.060000 40.536998749 77.849998474 32.776000977 0 0 0 # HC + 1933 61 2 0.060000 41.041000366 77.305000305 31.194000244 0 0 0 # HC + 1934 61 1 -0.120000 42.081001282 76.355003357 32.816001892 0 0 0 # CT + 1935 61 2 0.060000 42.369998932 75.504997253 32.236000061 0 0 0 # HC + 1936 61 2 0.060000 41.866001129 76.047996521 33.818000793 0 0 0 # HC + 1937 61 1 -0.120000 43.229000092 77.382003784 32.827999115 0 0 0 # CT + 1938 61 2 0.060000 42.941001892 78.233001709 33.409000397 0 0 0 # HC + 1939 61 2 0.060000 43.443000793 77.689002991 31.826999664 0 0 0 # HC + 1940 61 1 -0.120000 44.484001160 76.738998413 33.448001862 0 0 0 # CT + 1941 61 2 0.060000 44.772998810 75.888000488 32.868000031 0 0 0 # HC + 1942 61 2 0.060000 44.269001007 76.431999207 34.450000763 0 0 0 # HC + 1943 61 1 -0.120000 45.632999420 77.764999390 33.460998535 0 0 0 # CT + 1944 61 2 0.060000 45.344001770 78.615997314 34.041000366 0 0 0 # HC + 1945 61 2 0.060000 45.847000122 78.071998596 32.458999634 0 0 0 # HC + 1946 61 1 -0.120000 46.888000488 77.122001648 34.081001282 0 0 0 # CT + 1947 61 2 0.060000 47.176998138 76.271003723 33.500000000 0 0 0 # HC + 1948 61 2 0.060000 46.673000336 76.815002441 35.083999634 0 0 0 # HC + 1949 61 1 -0.180000 48.036998749 78.148002625 34.094001770 0 0 0 # CT + 1950 61 2 0.060000 47.748001099 79.000000000 34.674999237 0 0 0 # HC + 1951 61 2 0.060000 48.250999451 78.455001831 33.091999054 0 0 0 # HC + 1952 61 2 0.060000 48.908000946 77.702003479 34.525001526 0 0 0 # HC + 1953 62 1 -0.180000 70.427001953 44.090000153 32.025001526 0 0 0 # CT + 1954 62 2 0.060000 69.814002991 44.126998901 31.149999619 0 0 0 # HC + 1955 62 2 0.060000 69.808998108 44.129001617 32.896999359 0 0 0 # HC + 1956 62 2 0.060000 71.097999573 44.923999786 32.026000977 0 0 0 # HC + 1957 62 1 -0.120000 71.237998962 42.779998779 32.028999329 0 0 0 # CT + 1958 62 2 0.060000 71.857002258 42.741001129 31.156999588 0 0 0 # HC + 1959 62 2 0.060000 71.852996826 42.743999481 32.903999329 0 0 0 # HC + 1960 62 1 -0.120000 70.273002625 41.580001831 32.027999878 0 0 0 # CT + 1961 62 2 0.060000 69.658996582 41.616001129 31.152999878 0 0 0 # HC + 1962 62 2 0.060000 69.654998779 41.618999481 32.901000977 0 0 0 # HC + 1963 62 1 -0.120000 71.083000183 40.270000458 32.033000946 0 0 0 # CT + 1964 62 2 0.060000 71.697998047 40.233001709 32.908000946 0 0 0 # HC + 1965 62 2 0.060000 71.702003479 40.230998993 31.159999847 0 0 0 # HC + 1966 62 1 -0.120000 70.119003296 39.069999695 32.032001495 0 0 0 # CT + 1967 62 2 0.060000 69.504997253 39.105998993 31.156999588 0 0 0 # HC + 1968 62 2 0.060000 69.500000000 39.109001160 32.903999329 0 0 0 # HC + 1969 62 1 -0.120000 70.929000854 37.759998322 32.035999298 0 0 0 # CT + 1970 62 2 0.060000 71.542999268 37.722999573 32.910999298 0 0 0 # HC + 1971 62 2 0.060000 71.547996521 37.721000671 31.163999557 0 0 0 # HC + 1972 62 1 -0.120000 69.963996887 36.560001373 32.034999847 0 0 0 # CT + 1973 62 2 0.060000 69.350997925 36.596000671 31.159999847 0 0 0 # HC + 1974 62 2 0.060000 69.346000671 36.598999023 32.907001495 0 0 0 # HC + 1975 62 1 -0.120000 70.775001526 35.250000000 32.039001465 0 0 0 # CT + 1976 62 2 0.060000 71.388999939 35.213001251 32.915000916 0 0 0 # HC + 1977 62 2 0.060000 71.392997742 35.210998535 31.167999268 0 0 0 # HC + 1978 62 1 -0.120000 69.809997559 34.049999237 32.037998199 0 0 0 # CT + 1979 62 2 0.060000 69.195999146 34.085998535 31.163000107 0 0 0 # HC + 1980 62 2 0.060000 69.191001892 34.089000702 32.910999298 0 0 0 # HC + 1981 62 1 -0.180000 70.620002747 32.740001678 32.042999268 0 0 0 # CT + 1982 62 2 0.060000 71.234001160 32.702999115 32.918998718 0 0 0 # HC + 1983 62 2 0.060000 71.238998413 32.700000763 31.170999527 0 0 0 # HC + 1984 62 2 0.060000 69.948997498 31.906000137 32.042999268 0 0 0 # HC + 1985 63 1 -0.180000 60.741001129 76.519996643 37.936000824 0 0 0 # CT + 1986 63 2 0.060000 60.493999481 76.065002441 37.000000000 0 0 0 # HC + 1987 63 2 0.060000 60.076000214 76.162002563 38.693000793 0 0 0 # HC + 1988 63 2 0.060000 60.646999359 77.583000183 37.851001740 0 0 0 # HC + 1989 63 1 -0.120000 62.189998627 76.162002563 38.313999176 0 0 0 # CT + 1990 63 2 0.060000 62.854999542 76.519996643 37.555999756 0 0 0 # HC + 1991 63 2 0.060000 62.437999725 76.617996216 39.250000000 0 0 0 # HC + 1992 63 1 -0.120000 62.325000763 74.633003235 38.436000824 0 0 0 # CT + 1993 63 2 0.060000 62.077999115 74.177001953 37.500000000 0 0 0 # HC + 1994 63 2 0.060000 61.659999847 74.275001526 39.194000244 0 0 0 # HC + 1995 63 1 -0.120000 63.773998260 74.274002075 38.814998627 0 0 0 # CT + 1996 63 2 0.060000 64.022003174 74.730003357 39.750999451 0 0 0 # HC + 1997 63 2 0.060000 64.440002441 74.630996704 38.055999756 0 0 0 # HC + 1998 63 1 -0.120000 63.909000397 72.745002747 38.937000275 0 0 0 # CT + 1999 63 2 0.060000 63.661998749 72.289001465 38.000999451 0 0 0 # HC + 2000 63 2 0.060000 63.243999481 72.387001038 39.694000244 0 0 0 # HC + 2001 63 1 -0.120000 65.359001160 72.387001038 39.314998627 0 0 0 # CT + 2002 63 2 0.060000 65.606002808 72.841003418 40.250999451 0 0 0 # HC + 2003 63 2 0.060000 66.024002075 72.744003296 38.556999207 0 0 0 # HC + 2004 63 1 -0.120000 65.494003296 70.857002258 39.437000275 0 0 0 # CT + 2005 63 2 0.060000 65.247001648 70.402000427 38.500999451 0 0 0 # HC + 2006 63 2 0.060000 64.828002930 70.500000000 40.194000244 0 0 0 # HC + 2007 63 1 -0.120000 66.943000793 70.498001099 39.814998627 0 0 0 # CT + 2008 63 2 0.060000 67.191001892 70.954002380 40.750999451 0 0 0 # HC + 2009 63 2 0.060000 67.608001709 70.856002808 39.056999207 0 0 0 # HC + 2010 63 1 -0.120000 67.078002930 68.969001770 39.937000275 0 0 0 # CT + 2011 63 2 0.060000 66.831001282 68.513000488 39.000999451 0 0 0 # HC + 2012 63 2 0.060000 66.413002014 68.611999512 40.694999695 0 0 0 # HC + 2013 63 1 -0.180000 68.527000427 68.610000610 40.316001892 0 0 0 # CT + 2014 63 2 0.060000 68.775001526 69.066001892 41.251998901 0 0 0 # HC + 2015 63 2 0.060000 69.193000793 68.968002319 39.556999207 0 0 0 # HC + 2016 63 2 0.060000 68.621002197 67.547996521 40.400001526 0 0 0 # HC + 2017 64 1 -0.180000 47.751998901 21.204000473 43.104000092 0 0 0 # CT + 2018 64 2 0.060000 48.407001495 21.038999557 42.275001526 0 0 0 # HC + 2019 64 2 0.060000 47.931999207 22.174999237 43.513999939 0 0 0 # HC + 2020 64 2 0.060000 47.930999756 20.461000443 43.853000641 0 0 0 # HC + 2021 64 1 -0.120000 46.289001465 21.110000610 42.630001068 0 0 0 # CT + 2022 64 2 0.060000 46.109001160 20.138999939 42.220001221 0 0 0 # HC + 2023 64 2 0.060000 45.633998871 21.274000168 43.459999084 0 0 0 # HC + 2024 64 1 -0.120000 46.030998230 22.179000854 41.551998138 0 0 0 # CT + 2025 64 2 0.060000 46.685001373 22.014999390 40.722000122 0 0 0 # HC + 2026 64 2 0.060000 46.210998535 23.150999069 41.963001251 0 0 0 # HC + 2027 64 1 -0.120000 44.568000793 22.086999893 41.077999115 0 0 0 # CT + 2028 64 2 0.060000 43.911998749 22.250999451 41.908000946 0 0 0 # HC + 2029 64 2 0.060000 44.388000488 21.114999771 40.666999817 0 0 0 # HC + 2030 64 1 -0.120000 44.308998108 23.156000137 40.000000000 0 0 0 # CT + 2031 64 2 0.060000 44.964000702 22.992000580 39.169998169 0 0 0 # HC + 2032 64 2 0.060000 44.490001678 24.127000809 40.410999298 0 0 0 # HC + 2033 64 1 -0.120000 42.847000122 23.062999725 39.526000977 0 0 0 # CT + 2034 64 2 0.060000 42.191001892 23.226999283 40.355998993 0 0 0 # HC + 2035 64 2 0.060000 42.666000366 22.091999054 39.116001129 0 0 0 # HC + 2036 64 1 -0.120000 42.588001251 24.131999969 38.449001312 0 0 0 # CT + 2037 64 2 0.060000 43.243000031 23.968000412 37.618999481 0 0 0 # HC + 2038 64 2 0.060000 42.769001007 25.103000641 38.859001160 0 0 0 # HC + 2039 64 1 -0.120000 41.125999451 24.038999557 37.973999023 0 0 0 # CT + 2040 64 2 0.060000 40.470001221 24.202999115 38.804000854 0 0 0 # HC + 2041 64 2 0.060000 40.944999695 23.068000793 37.563999176 0 0 0 # HC + 2042 64 1 -0.120000 40.867000580 25.107999802 36.895999908 0 0 0 # CT + 2043 64 2 0.060000 41.521999359 24.944000244 36.066001892 0 0 0 # HC + 2044 64 2 0.060000 41.047000885 26.079999924 37.306999207 0 0 0 # HC + 2045 64 1 -0.180000 39.403999329 25.016000748 36.422000885 0 0 0 # CT + 2046 64 2 0.060000 38.749000549 25.180000305 37.251998901 0 0 0 # HC + 2047 64 2 0.060000 39.223999023 24.044000626 36.011001587 0 0 0 # HC + 2048 64 2 0.060000 39.224998474 25.759000778 35.673000336 0 0 0 # HC + 2049 65 1 -0.180000 38.997001648 49.764999390 14.315999985 0 0 0 # CT + 2050 65 2 0.060000 38.551998138 49.377998352 15.208000183 0 0 0 # HC + 2051 65 2 0.060000 38.729999542 49.146999359 13.484999657 0 0 0 # HC + 2052 65 2 0.060000 40.062000275 49.776000977 14.425000191 0 0 0 # HC + 2053 65 1 -0.120000 38.493000031 51.200000763 14.071000099 0 0 0 # CT + 2054 65 2 0.060000 38.759998322 51.819000244 14.902000427 0 0 0 # HC + 2055 65 2 0.060000 38.938999176 51.588001251 13.178999901 0 0 0 # HC + 2056 65 1 -0.120000 36.960998535 51.183998108 13.913999557 0 0 0 # CT + 2057 65 2 0.060000 36.514999390 50.797000885 14.805000305 0 0 0 # HC + 2058 65 2 0.060000 36.694000244 50.564998627 13.081999779 0 0 0 # HC + 2059 65 1 -0.120000 36.456001282 52.618999481 13.668000221 0 0 0 # CT + 2060 65 2 0.060000 36.902000427 53.006999969 12.776000023 0 0 0 # HC + 2061 65 2 0.060000 36.722999573 53.236999512 14.500000000 0 0 0 # HC + 2062 65 1 -0.120000 34.923999786 52.603000641 13.510999680 0 0 0 # CT + 2063 65 2 0.060000 34.477001190 52.215999603 14.402000427 0 0 0 # HC + 2064 65 2 0.060000 34.657001495 51.984001160 12.680000305 0 0 0 # HC + 2065 65 1 -0.120000 34.418998718 54.036998749 13.265999794 0 0 0 # CT + 2066 65 2 0.060000 34.865001678 54.425998688 12.373999596 0 0 0 # HC + 2067 65 2 0.060000 34.686000824 54.655998230 14.095999718 0 0 0 # HC + 2068 65 1 -0.120000 32.887001038 54.021999359 13.107999802 0 0 0 # CT + 2069 65 2 0.060000 32.441001892 53.634998322 14.000000000 0 0 0 # HC + 2070 65 2 0.060000 32.619998932 53.402999878 12.277999878 0 0 0 # HC + 2071 65 1 -0.120000 32.381999969 55.456001282 12.862999916 0 0 0 # CT + 2072 65 2 0.060000 32.827999115 55.845001221 11.972000122 0 0 0 # HC + 2073 65 2 0.060000 32.648998260 56.075000763 13.694000244 0 0 0 # HC + 2074 65 1 -0.120000 30.850000381 55.441001892 12.706000328 0 0 0 # CT + 2075 65 2 0.060000 30.403999329 55.054000854 13.597999573 0 0 0 # HC + 2076 65 2 0.060000 30.583000183 54.821998596 11.873999596 0 0 0 # HC + 2077 65 1 -0.180000 30.344999313 56.875000000 12.460000038 0 0 0 # CT + 2078 65 2 0.060000 30.791000366 57.263000488 11.567999840 0 0 0 # HC + 2079 65 2 0.060000 30.611999512 57.493999481 13.291999817 0 0 0 # HC + 2080 65 2 0.060000 29.280000687 56.863998413 12.350999832 0 0 0 # HC + 2081 66 1 -0.180000 24.346000671 66.746002197 31.724000931 0 0 0 # CT + 2082 66 2 0.060000 23.825000763 65.816001892 31.635000229 0 0 0 # HC + 2083 66 2 0.060000 24.107000351 67.199996948 32.662998199 0 0 0 # HC + 2084 66 2 0.060000 24.052000046 67.397003174 30.927999496 0 0 0 # HC + 2085 66 1 -0.120000 25.863000870 66.494003296 31.646999359 0 0 0 # CT + 2086 66 2 0.060000 26.101999283 66.040000916 30.708000183 0 0 0 # HC + 2087 66 2 0.060000 26.384000778 67.424003601 31.735000610 0 0 0 # HC + 2088 66 1 -0.120000 26.285999298 65.556999207 32.792999268 0 0 0 # CT + 2089 66 2 0.060000 25.766000748 64.625999451 32.703998566 0 0 0 # HC + 2090 66 2 0.060000 26.048000336 66.011001587 33.731998444 0 0 0 # HC + 2091 66 1 -0.120000 27.804000854 65.305000305 32.716999054 0 0 0 # CT + 2092 66 2 0.060000 28.326000214 66.235000610 32.805000305 0 0 0 # HC + 2093 66 2 0.060000 28.042999268 64.849998474 31.777000427 0 0 0 # HC + 2094 66 1 -0.120000 28.226999283 64.367996216 33.862998962 0 0 0 # CT + 2095 66 2 0.060000 27.707000732 63.437000275 33.773998260 0 0 0 # HC + 2096 66 2 0.060000 27.989000320 64.821998596 34.800998688 0 0 0 # HC + 2097 66 1 -0.120000 29.745000839 64.115997314 33.784999847 0 0 0 # CT + 2098 66 2 0.060000 30.266000748 65.045997620 33.875000000 0 0 0 # HC + 2099 66 2 0.060000 29.982999802 63.661998749 32.847000122 0 0 0 # HC + 2100 66 1 -0.120000 30.167999268 63.179000854 34.931999207 0 0 0 # CT + 2101 66 2 0.060000 29.648000717 62.248001099 34.841999054 0 0 0 # HC + 2102 66 2 0.060000 29.929000854 63.632999420 35.869998932 0 0 0 # HC + 2103 66 1 -0.120000 31.686000824 62.925998688 34.854000092 0 0 0 # CT + 2104 66 2 0.060000 32.207000732 63.855998993 34.943000793 0 0 0 # HC + 2105 66 2 0.060000 31.923999786 62.472000122 33.916000366 0 0 0 # HC + 2106 66 1 -0.120000 32.109001160 61.988998413 36.000999451 0 0 0 # CT + 2107 66 2 0.060000 31.587999344 61.058998108 35.911998749 0 0 0 # HC + 2108 66 2 0.060000 31.870000839 62.444000244 36.939998627 0 0 0 # HC + 2109 66 1 -0.180000 33.626998901 61.736999512 35.923999786 0 0 0 # CT + 2110 66 2 0.060000 34.147998810 62.667999268 36.013000488 0 0 0 # HC + 2111 66 2 0.060000 33.865001678 61.282001495 34.985000610 0 0 0 # HC + 2112 66 2 0.060000 33.921001434 61.085998535 36.721000671 0 0 0 # HC + 2113 67 1 -0.180000 67.704002380 53.366001129 53.840999603 0 0 0 # CT + 2114 67 2 0.060000 67.699996948 52.741001129 54.708999634 0 0 0 # HC + 2115 67 2 0.060000 68.004997253 52.792999268 52.990001678 0 0 0 # HC + 2116 67 2 0.060000 68.389999390 54.173999786 53.987998962 0 0 0 # HC + 2117 67 1 -0.120000 66.290000916 53.930000305 53.608001709 0 0 0 # CT + 2118 67 2 0.060000 65.988998413 54.502998352 54.458999634 0 0 0 # HC + 2119 67 2 0.060000 66.294998169 54.556999207 52.740001678 0 0 0 # HC + 2120 67 1 -0.120000 65.303001404 52.766998291 53.395999908 0 0 0 # CT + 2121 67 2 0.060000 65.297996521 52.140998840 54.263000488 0 0 0 # HC + 2122 67 2 0.060000 65.603996277 52.194000244 52.542999268 0 0 0 # HC + 2123 67 1 -0.120000 63.888999939 53.330001831 53.160999298 0 0 0 # CT + 2124 67 2 0.060000 63.893001556 53.957000732 52.293998718 0 0 0 # HC + 2125 67 2 0.060000 63.588001251 53.902999878 54.013999939 0 0 0 # HC + 2126 67 1 -0.120000 62.902000427 52.166999817 52.950000763 0 0 0 # CT + 2127 67 2 0.060000 62.896999359 51.541000366 53.817001343 0 0 0 # HC + 2128 67 2 0.060000 63.202999115 51.594001770 52.097999573 0 0 0 # HC + 2129 67 1 -0.120000 61.487998962 52.730998993 52.715999603 0 0 0 # CT + 2130 67 2 0.060000 61.492000580 53.356998444 51.847999573 0 0 0 # HC + 2131 67 2 0.060000 61.187000275 53.304000854 53.568000793 0 0 0 # HC + 2132 67 1 -0.120000 60.500999451 51.568000793 52.504001617 0 0 0 # CT + 2133 67 2 0.060000 60.495998383 50.942001343 53.372001648 0 0 0 # HC + 2134 67 2 0.060000 60.801998138 50.994998932 51.652000427 0 0 0 # HC + 2135 67 1 -0.120000 59.085998535 52.131000519 52.270000458 0 0 0 # CT + 2136 67 2 0.060000 59.090999603 52.757999420 51.402999878 0 0 0 # HC + 2137 67 2 0.060000 58.784999847 52.703998566 53.122001648 0 0 0 # HC + 2138 67 1 -0.120000 58.098999023 50.967998505 52.058998108 0 0 0 # CT + 2139 67 2 0.060000 58.094001770 50.341999054 52.925998688 0 0 0 # HC + 2140 67 2 0.060000 58.400001526 50.395000458 51.206001282 0 0 0 # HC + 2141 67 1 -0.180000 56.685001373 51.530998230 51.824001312 0 0 0 # CT + 2142 67 2 0.060000 56.688999176 52.158000946 50.956001282 0 0 0 # HC + 2143 67 2 0.060000 56.383998871 52.104000092 52.676998138 0 0 0 # HC + 2144 67 2 0.060000 55.999000549 50.722999573 51.676998138 0 0 0 # HC + 2145 68 1 -0.180000 58.351001740 38.817001343 32.334999084 0 0 0 # CT + 2146 68 2 0.060000 58.436000824 37.772998810 32.548999786 0 0 0 # HC + 2147 68 2 0.060000 58.009998322 38.949001312 31.329999924 0 0 0 # HC + 2148 68 2 0.060000 59.305999756 39.284000397 32.451999664 0 0 0 # HC + 2149 68 1 -0.120000 57.344001770 39.458999634 33.306999207 0 0 0 # CT + 2150 68 2 0.060000 57.683998108 39.326999664 34.312999725 0 0 0 # HC + 2151 68 2 0.060000 57.257999420 40.505001068 33.094001770 0 0 0 # HC + 2152 68 1 -0.120000 55.967998505 38.786998749 33.138999939 0 0 0 # CT + 2153 68 2 0.060000 56.053001404 37.743000031 33.353000641 0 0 0 # HC + 2154 68 2 0.060000 55.626998901 38.919998169 32.132999420 0 0 0 # HC + 2155 68 1 -0.120000 54.959999084 39.430000305 34.110000610 0 0 0 # CT + 2156 68 2 0.060000 54.875000000 40.474998474 33.896999359 0 0 0 # HC + 2157 68 2 0.060000 55.300998688 39.297000885 35.116001129 0 0 0 # HC + 2158 68 1 -0.120000 53.584999084 38.757999420 33.941001892 0 0 0 # CT + 2159 68 2 0.060000 53.669998169 37.713001251 34.154998779 0 0 0 # HC + 2160 68 2 0.060000 53.243999481 38.889999390 32.936000824 0 0 0 # HC + 2161 68 1 -0.120000 52.577999115 39.400001526 34.914001465 0 0 0 # CT + 2162 68 2 0.060000 52.492000580 40.444999695 34.700000763 0 0 0 # HC + 2163 68 2 0.060000 52.917999268 39.268001556 35.918998718 0 0 0 # HC + 2164 68 1 -0.120000 51.202999115 38.728000641 34.744998932 0 0 0 # CT + 2165 68 2 0.060000 51.286998749 37.682998657 34.958999634 0 0 0 # HC + 2166 68 2 0.060000 50.861999512 38.860000610 33.740001678 0 0 0 # HC + 2167 68 1 -0.120000 50.194999695 39.369998932 35.716999054 0 0 0 # CT + 2168 68 2 0.060000 50.110000610 40.415000916 35.504001617 0 0 0 # HC + 2169 68 2 0.060000 50.534999847 39.237998962 36.722000122 0 0 0 # HC + 2170 68 1 -0.120000 48.819000244 38.698001862 35.548000336 0 0 0 # CT + 2171 68 2 0.060000 48.903999329 37.652999878 35.762001038 0 0 0 # HC + 2172 68 2 0.060000 48.478000641 38.830001831 34.541999817 0 0 0 # HC + 2173 68 1 -0.180000 47.811000824 39.340999603 36.520000458 0 0 0 # CT + 2174 68 2 0.060000 47.726001740 40.386001587 36.305999756 0 0 0 # HC + 2175 68 2 0.060000 48.152000427 39.208000183 37.526000977 0 0 0 # HC + 2176 68 2 0.060000 46.855998993 38.873001099 36.402000427 0 0 0 # HC + 2177 69 1 -0.180000 8.411999702 43.546001434 42.455001831 0 0 0 # CT + 2178 69 2 0.060000 7.940999985 42.845001221 43.111999512 0 0 0 # HC + 2179 69 2 0.060000 9.392000198 43.772998810 42.818000793 0 0 0 # HC + 2180 69 2 0.060000 7.829999924 44.443000793 42.415000916 0 0 0 # HC + 2181 69 1 -0.120000 8.515000343 42.938999176 41.043998718 0 0 0 # CT + 2182 69 2 0.060000 7.534999847 42.712001801 40.680999756 0 0 0 # HC + 2183 69 2 0.060000 8.984999657 43.640998840 40.387001038 0 0 0 # HC + 2184 69 1 -0.120000 9.352999687 41.647998810 41.101001740 0 0 0 # CT + 2185 69 2 0.060000 8.883000374 40.945999146 41.756999969 0 0 0 # HC + 2186 69 2 0.060000 10.333999634 41.875000000 41.464000702 0 0 0 # HC + 2187 69 1 -0.120000 9.456999779 41.040000916 39.688999176 0 0 0 # CT + 2188 69 2 0.060000 9.927000046 41.742000580 39.032001495 0 0 0 # HC + 2189 69 2 0.060000 8.475999832 40.812999725 39.326000214 0 0 0 # HC + 2190 69 1 -0.120000 10.295000076 39.750000000 39.745998383 0 0 0 # CT + 2191 69 2 0.060000 9.824999809 39.048000336 40.402999878 0 0 0 # HC + 2192 69 2 0.060000 11.274999619 39.976001740 40.109001160 0 0 0 # HC + 2193 69 1 -0.120000 10.397999763 39.141998291 38.334999084 0 0 0 # CT + 2194 69 2 0.060000 10.868000031 39.842998505 37.678001404 0 0 0 # HC + 2195 69 2 0.060000 9.416999817 38.916000366 37.972000122 0 0 0 # HC + 2196 69 1 -0.120000 11.234999657 37.852001190 38.391998291 0 0 0 # CT + 2197 69 2 0.060000 10.765000343 37.150001526 39.048000336 0 0 0 # HC + 2198 69 2 0.060000 12.215999603 38.077999115 38.755001068 0 0 0 # HC + 2199 69 1 -0.120000 11.338999748 37.243999481 36.979999542 0 0 0 # CT + 2200 69 2 0.060000 11.809000015 37.944999695 36.323001862 0 0 0 # HC + 2201 69 2 0.060000 10.357999802 37.016998291 36.617000580 0 0 0 # HC + 2202 69 1 -0.120000 12.177000046 35.952999115 37.036998749 0 0 0 # CT + 2203 69 2 0.060000 11.706000328 35.250999451 37.694000244 0 0 0 # HC + 2204 69 2 0.060000 13.157999992 36.180000305 37.400001526 0 0 0 # HC + 2205 69 1 -0.180000 12.281000137 35.345001221 35.625999451 0 0 0 # CT + 2206 69 2 0.060000 12.751000404 36.047000885 34.967998505 0 0 0 # HC + 2207 69 2 0.060000 11.300000191 35.118000031 35.263000488 0 0 0 # HC + 2208 69 2 0.060000 12.862999916 34.448001862 35.666000366 0 0 0 # HC + 2209 70 1 -0.180000 9.847000122 59.654998779 56.387001038 0 0 0 # CT + 2210 70 2 0.060000 9.644000053 58.644001007 56.105998993 0 0 0 # HC + 2211 70 2 0.060000 10.272000313 59.673999786 57.368999481 0 0 0 # HC + 2212 70 2 0.060000 8.935999870 60.216999054 56.381000519 0 0 0 # HC + 2213 70 1 -0.120000 10.838999748 60.277000427 55.386001587 0 0 0 # CT + 2214 70 2 0.060000 10.413999557 60.257999420 54.404998779 0 0 0 # HC + 2215 70 2 0.060000 11.041999817 61.290000916 55.666999817 0 0 0 # HC + 2216 70 1 -0.120000 12.149999619 59.469001770 55.395000458 0 0 0 # CT + 2217 70 2 0.060000 11.946999550 58.457000732 55.112998962 0 0 0 # HC + 2218 70 2 0.060000 12.574999809 59.488998413 56.376998901 0 0 0 # HC + 2219 70 1 -0.120000 13.142999649 60.090999603 54.395000458 0 0 0 # CT + 2220 70 2 0.060000 13.345999718 61.104000092 54.675998688 0 0 0 # HC + 2221 70 2 0.060000 12.718000412 60.070999146 53.411998749 0 0 0 # HC + 2222 70 1 -0.120000 14.454000473 59.283000946 54.402999878 0 0 0 # CT + 2223 70 2 0.060000 14.251000404 58.270999908 54.122001648 0 0 0 # HC + 2224 70 2 0.060000 14.878000259 59.303001404 55.384998322 0 0 0 # HC + 2225 70 1 -0.120000 15.444999695 59.904998779 53.402999878 0 0 0 # CT + 2226 70 2 0.060000 15.649000168 60.916999817 53.682998657 0 0 0 # HC + 2227 70 2 0.060000 15.020999908 59.886001587 52.421001434 0 0 0 # HC + 2228 70 1 -0.120000 16.756999969 59.097000122 53.410999298 0 0 0 # CT + 2229 70 2 0.060000 16.554000854 58.084999084 53.130001068 0 0 0 # HC + 2230 70 2 0.060000 17.180999756 59.117000580 54.393001556 0 0 0 # HC + 2231 70 1 -0.120000 17.749000549 59.719001770 52.409999847 0 0 0 # CT + 2232 70 2 0.060000 17.951999664 60.730998993 52.691001892 0 0 0 # HC + 2233 70 2 0.060000 17.325000763 59.699001312 51.429000854 0 0 0 # HC + 2234 70 1 -0.120000 19.059999466 58.910999298 52.418998718 0 0 0 # CT + 2235 70 2 0.060000 18.857999802 57.898998260 52.137001038 0 0 0 # HC + 2236 70 2 0.060000 19.485000610 58.930999756 53.401000977 0 0 0 # HC + 2237 70 1 -0.180000 20.052999496 59.533000946 51.418998718 0 0 0 # CT + 2238 70 2 0.060000 20.256000519 60.544998169 51.699001312 0 0 0 # HC + 2239 70 2 0.060000 19.628000259 59.513000488 50.436000824 0 0 0 # HC + 2240 70 2 0.060000 20.964000702 58.971000671 51.424999237 0 0 0 # HC + 2241 71 1 -0.180000 54.095001221 60.953998566 47.056999207 0 0 0 # CT + 2242 71 2 0.060000 54.263000488 60.159999847 46.360000610 0 0 0 # HC + 2243 71 2 0.060000 53.048999786 61.172000885 47.103000641 0 0 0 # HC + 2244 71 2 0.060000 54.626998901 61.826000214 46.738998413 0 0 0 # HC + 2245 71 1 -0.120000 54.592998505 60.527999878 48.451000214 0 0 0 # CT + 2246 71 2 0.060000 55.638999939 60.310001373 48.403999329 0 0 0 # HC + 2247 71 2 0.060000 54.424999237 61.323001862 49.147998810 0 0 0 # HC + 2248 71 1 -0.120000 53.826999664 59.272998810 48.908000946 0 0 0 # CT + 2249 71 2 0.060000 53.994998932 58.479000092 48.212001801 0 0 0 # HC + 2250 71 2 0.060000 52.779998779 59.492000580 48.955001831 0 0 0 # HC + 2251 71 1 -0.120000 54.324001312 58.847999573 50.301998138 0 0 0 # CT + 2252 71 2 0.060000 54.155998230 59.641998291 50.999000549 0 0 0 # HC + 2253 71 2 0.060000 55.370998383 58.629001617 50.255001068 0 0 0 # HC + 2254 71 1 -0.120000 53.557998657 57.592998505 50.759998322 0 0 0 # CT + 2255 71 2 0.060000 53.726001740 56.798000336 50.062999725 0 0 0 # HC + 2256 71 2 0.060000 52.512001038 57.811000824 50.805999756 0 0 0 # HC + 2257 71 1 -0.120000 54.055999756 57.166999817 52.152999878 0 0 0 # CT + 2258 71 2 0.060000 53.888000488 57.960998535 52.851001740 0 0 0 # HC + 2259 71 2 0.060000 55.102001190 56.949001312 52.106998444 0 0 0 # HC + 2260 71 1 -0.120000 53.290000916 55.911998749 52.611000061 0 0 0 # CT + 2261 71 2 0.060000 53.458000183 55.118000031 51.914001465 0 0 0 # HC + 2262 71 2 0.060000 52.243999481 56.130001068 52.657001495 0 0 0 # HC + 2263 71 1 -0.120000 53.787998199 55.486000061 54.005001068 0 0 0 # CT + 2264 71 2 0.060000 53.619998932 56.280998230 54.701999664 0 0 0 # HC + 2265 71 2 0.060000 54.833999634 55.268001556 53.958000183 0 0 0 # HC + 2266 71 1 -0.120000 53.020999908 54.230998993 54.462001801 0 0 0 # CT + 2267 71 2 0.060000 53.189998627 53.437000275 53.765998840 0 0 0 # HC + 2268 71 2 0.060000 51.974998474 54.450000763 54.508998871 0 0 0 # HC + 2269 71 1 -0.180000 53.519001007 53.805000305 55.855998993 0 0 0 # CT + 2270 71 2 0.060000 53.351001740 54.599998474 56.554000854 0 0 0 # HC + 2271 71 2 0.060000 54.566001892 53.587001801 55.808998108 0 0 0 # HC + 2272 71 2 0.060000 52.986000061 52.932998657 56.173999786 0 0 0 # HC + 2273 72 1 -0.180000 26.986000061 36.145999908 1.878000021 0 0 0 # CT + 2274 72 2 0.060000 26.764999390 36.722999573 2.750000000 0 0 0 # HC + 2275 72 2 0.060000 26.766000748 36.721000671 1.003000021 0 0 0 # HC + 2276 72 2 0.060000 26.392000198 35.256000519 1.878999949 0 0 0 # HC + 2277 72 1 -0.120000 28.479000092 35.764999390 1.878999949 0 0 0 # CT + 2278 72 2 0.060000 28.698999405 35.189998627 2.753999949 0 0 0 # HC + 2279 72 2 0.060000 28.700000763 35.186000824 1.006999969 0 0 0 # HC + 2280 72 1 -0.120000 29.333999634 37.044998169 1.876999974 0 0 0 # CT + 2281 72 2 0.060000 29.114000320 37.623001099 2.749000072 0 0 0 # HC + 2282 72 2 0.060000 29.114000320 37.619998932 1.001000047 0 0 0 # HC + 2283 72 1 -0.120000 30.826999664 36.665000916 1.876999974 0 0 0 # CT + 2284 72 2 0.060000 31.048999786 36.085998535 1.004999995 0 0 0 # HC + 2285 72 2 0.060000 31.048000336 36.090000153 2.753000021 0 0 0 # HC + 2286 72 1 -0.120000 31.683000565 37.944999695 1.875000000 0 0 0 # CT + 2287 72 2 0.060000 31.461999893 38.523998260 2.746999979 0 0 0 # HC + 2288 72 2 0.060000 31.461999893 38.520000458 1.000000000 0 0 0 # HC + 2289 72 1 -0.120000 33.174999237 37.563999176 1.876000047 0 0 0 # CT + 2290 72 2 0.060000 33.396999359 36.986000061 1.003999949 0 0 0 # HC + 2291 72 2 0.060000 33.395999908 36.988998413 2.750999928 0 0 0 # HC + 2292 72 1 -0.120000 34.030998230 38.845001221 1.873999953 0 0 0 # CT + 2293 72 2 0.060000 33.810001373 39.423000336 2.746000051 0 0 0 # HC + 2294 72 2 0.060000 33.810001373 39.419998169 0.999000013 0 0 0 # HC + 2295 72 1 -0.120000 35.523998260 38.465000153 1.875000000 0 0 0 # CT + 2296 72 2 0.060000 35.744998932 37.886001587 1.003000021 0 0 0 # HC + 2297 72 2 0.060000 35.743999481 37.889999390 2.750000000 0 0 0 # HC + 2298 72 1 -0.120000 36.379001617 39.744998932 1.873000026 0 0 0 # CT + 2299 72 2 0.060000 36.159000397 40.323001862 2.744999886 0 0 0 # HC + 2300 72 2 0.060000 36.159000397 40.319999695 0.996999979 0 0 0 # HC + 2301 72 1 -0.180000 37.872001648 39.365001678 1.873000026 0 0 0 # CT + 2302 72 2 0.060000 38.094001770 38.785999298 1.001000047 0 0 0 # HC + 2303 72 2 0.060000 38.092998505 38.790000916 2.749000072 0 0 0 # HC + 2304 72 2 0.060000 38.465999603 40.255001068 1.871999979 0 0 0 # HC + 2305 73 1 -0.180000 50.126998901 27.503999710 57.534000397 0 0 0 # CT + 2306 73 2 0.060000 50.890998840 28.249000549 57.599998474 0 0 0 # HC + 2307 73 2 0.060000 49.949001312 27.087999344 58.502998352 0 0 0 # HC + 2308 73 2 0.060000 50.441001892 26.729999542 56.865001678 0 0 0 # HC + 2309 73 1 -0.120000 48.831001282 28.143999100 57.002998352 0 0 0 # CT + 2310 73 2 0.060000 49.008998871 28.559999466 56.034000397 0 0 0 # HC + 2311 73 2 0.060000 48.066001892 27.399000168 56.936000824 0 0 0 # HC + 2312 73 1 -0.120000 48.377998352 29.257999420 57.965999603 0 0 0 # CT + 2313 73 2 0.060000 49.141998291 30.003999710 58.032001495 0 0 0 # HC + 2314 73 2 0.060000 48.200000763 28.841999054 58.935001373 0 0 0 # HC + 2315 73 1 -0.120000 47.081001282 29.899000168 57.436000824 0 0 0 # CT + 2316 73 2 0.060000 46.316001892 29.152999878 57.368999481 0 0 0 # HC + 2317 73 2 0.060000 47.259998322 30.315999985 56.466999054 0 0 0 # HC + 2318 73 1 -0.120000 46.629001617 31.013000488 58.397998810 0 0 0 # CT + 2319 73 2 0.060000 47.393001556 31.759000778 58.465000153 0 0 0 # HC + 2320 73 2 0.060000 46.451000214 30.597000122 59.367000580 0 0 0 # HC + 2321 73 1 -0.120000 45.333000183 31.652999878 57.868000031 0 0 0 # CT + 2322 73 2 0.060000 44.568000793 30.908000946 57.800998688 0 0 0 # HC + 2323 73 2 0.060000 45.511001587 32.069000244 56.898998260 0 0 0 # HC + 2324 73 1 -0.120000 44.880001068 32.766998291 58.830001831 0 0 0 # CT + 2325 73 2 0.060000 45.645000458 33.513000488 58.896999359 0 0 0 # HC + 2326 73 2 0.060000 44.701999664 32.351001740 59.798999786 0 0 0 # HC + 2327 73 1 -0.120000 43.583999634 33.408000946 58.299999237 0 0 0 # CT + 2328 73 2 0.060000 42.819000244 32.662998199 58.233001709 0 0 0 # HC + 2329 73 2 0.060000 43.762001038 33.825000763 57.331001282 0 0 0 # HC + 2330 73 1 -0.120000 43.131999969 34.522998810 59.262001038 0 0 0 # CT + 2331 73 2 0.060000 43.895999908 35.268001556 59.328998566 0 0 0 # HC + 2332 73 2 0.060000 42.952999115 34.105998993 60.231998444 0 0 0 # HC + 2333 73 1 -0.180000 41.833999634 35.162998199 58.733001709 0 0 0 # CT + 2334 73 2 0.060000 41.069999695 34.416999817 58.665000916 0 0 0 # HC + 2335 73 2 0.060000 42.013000488 35.580001831 57.763000488 0 0 0 # HC + 2336 73 2 0.060000 41.520000458 35.937000275 59.401000977 0 0 0 # HC + 2337 74 1 -0.180000 40.855998993 5.602000237 61.662998199 0 0 0 # CT + 2338 74 2 0.060000 40.095001221 5.149000168 62.263000488 0 0 0 # HC + 2339 74 2 0.060000 40.550998688 5.600999832 60.638000488 0 0 0 # HC + 2340 74 2 0.060000 41.766998291 5.048999786 61.764999390 0 0 0 # HC + 2341 74 1 -0.120000 41.082000732 7.052000046 62.131000519 0 0 0 # CT + 2342 74 2 0.060000 41.388000488 7.052999973 63.155998230 0 0 0 # HC + 2343 74 2 0.060000 41.844001770 7.505000114 61.532001495 0 0 0 # HC + 2344 74 1 -0.120000 39.771999359 7.848000050 61.984001160 0 0 0 # CT + 2345 74 2 0.060000 39.011001587 7.394999981 62.583999634 0 0 0 # HC + 2346 74 2 0.060000 39.466999054 7.847000122 60.958000183 0 0 0 # HC + 2347 74 1 -0.120000 39.998001099 9.298000336 62.451000214 0 0 0 # CT + 2348 74 2 0.060000 40.759998322 9.751999855 61.852001190 0 0 0 # HC + 2349 74 2 0.060000 40.303001404 9.298999786 63.477001190 0 0 0 # HC + 2350 74 1 -0.120000 38.687999725 10.093999863 62.304000854 0 0 0 # CT + 2351 74 2 0.060000 37.925998688 9.642000198 62.903999329 0 0 0 # HC + 2352 74 2 0.060000 38.381999969 10.093000412 61.278999329 0 0 0 # HC + 2353 74 1 -0.120000 38.914001465 11.543999672 62.771999359 0 0 0 # CT + 2354 74 2 0.060000 39.674999237 11.998000145 62.173000336 0 0 0 # HC + 2355 74 2 0.060000 39.219001770 11.545000076 63.797000885 0 0 0 # HC + 2356 74 1 -0.120000 37.604000092 12.340000153 62.625000000 0 0 0 # CT + 2357 74 2 0.060000 36.841999054 11.887000084 63.224998474 0 0 0 # HC + 2358 74 2 0.060000 37.298000336 12.338999748 61.599998474 0 0 0 # HC + 2359 74 1 -0.120000 37.828998566 13.789999962 63.092998505 0 0 0 # CT + 2360 74 2 0.060000 38.590999603 14.244000435 62.493999481 0 0 0 # HC + 2361 74 2 0.060000 38.133998871 13.791000366 64.117996216 0 0 0 # HC + 2362 74 1 -0.120000 36.519001007 14.586000443 62.945999146 0 0 0 # CT + 2363 74 2 0.060000 35.756999969 14.133999825 63.546001434 0 0 0 # HC + 2364 74 2 0.060000 36.214000702 14.586000443 61.919998169 0 0 0 # HC + 2365 74 1 -0.180000 36.743999481 16.037000656 63.412998199 0 0 0 # CT + 2366 74 2 0.060000 37.506000519 16.490999222 62.812999725 0 0 0 # HC + 2367 74 2 0.060000 37.048999786 16.038000107 64.439002991 0 0 0 # HC + 2368 74 2 0.060000 35.833999634 16.590000153 63.311000824 0 0 0 # HC + 2369 75 1 -0.180000 57.695999146 72.339996338 37.125000000 0 0 0 # CT + 2370 75 2 0.060000 57.455001831 72.789001465 36.185001373 0 0 0 # HC + 2371 75 2 0.060000 57.084999084 72.768997192 37.891998291 0 0 0 # HC + 2372 75 2 0.060000 58.727001190 72.515998840 37.351001740 0 0 0 # HC + 2373 75 1 -0.120000 57.438999176 70.822998047 37.051998138 0 0 0 # CT + 2374 75 2 0.060000 58.048999786 70.394996643 36.284999847 0 0 0 # HC + 2375 75 2 0.060000 57.680000305 70.374000549 37.992000580 0 0 0 # HC + 2376 75 1 -0.120000 55.955001831 70.570999146 36.728000641 0 0 0 # CT + 2377 75 2 0.060000 55.713001251 71.018997192 35.786998749 0 0 0 # HC + 2378 75 2 0.060000 55.344001770 70.999000549 37.494998932 0 0 0 # HC + 2379 75 1 -0.120000 55.695999146 69.054000854 36.654998779 0 0 0 # CT + 2380 75 2 0.060000 55.937999725 68.603996277 37.595001221 0 0 0 # HC + 2381 75 2 0.060000 56.306999207 68.625000000 35.887001038 0 0 0 # HC + 2382 75 1 -0.120000 54.212001801 68.801002502 36.331001282 0 0 0 # CT + 2383 75 2 0.060000 53.971000671 69.249000549 35.389999390 0 0 0 # HC + 2384 75 2 0.060000 53.602001190 69.228996277 37.097999573 0 0 0 # HC + 2385 75 1 -0.120000 53.955001831 67.283996582 36.256999969 0 0 0 # CT + 2386 75 2 0.060000 54.195999146 66.834999084 37.196998596 0 0 0 # HC + 2387 75 2 0.060000 54.564998627 66.856002808 35.490001678 0 0 0 # HC + 2388 75 1 -0.120000 52.471000671 67.030998230 35.932998657 0 0 0 # CT + 2389 75 2 0.060000 52.229000092 67.480003357 34.992000580 0 0 0 # HC + 2390 75 2 0.060000 51.860000610 67.459999084 36.700000763 0 0 0 # HC + 2391 75 1 -0.120000 52.213001251 65.513999939 35.859001160 0 0 0 # CT + 2392 75 2 0.060000 52.453998566 65.065002441 36.799999237 0 0 0 # HC + 2393 75 2 0.060000 52.823001862 65.085998535 35.091999054 0 0 0 # HC + 2394 75 1 -0.120000 50.728000641 65.262001038 35.534999847 0 0 0 # CT + 2395 75 2 0.060000 50.486999512 65.709999084 34.594001770 0 0 0 # HC + 2396 75 2 0.060000 50.118000031 65.690002441 36.303001404 0 0 0 # HC + 2397 75 1 -0.180000 50.470001221 63.744998932 35.462001801 0 0 0 # CT + 2398 75 2 0.060000 50.712001801 63.294998169 36.402999878 0 0 0 # HC + 2399 75 2 0.060000 51.081001282 63.316001892 34.694000244 0 0 0 # HC + 2400 75 2 0.060000 49.438999176 63.569000244 35.236999512 0 0 0 # HC + 2401 76 1 -0.180000 76.561996460 30.735000610 57.951999664 0 0 0 # CT + 2402 76 2 0.060000 75.764999390 31.054000854 58.589000702 0 0 0 # HC + 2403 76 2 0.060000 76.886001587 29.759000778 58.244998932 0 0 0 # HC + 2404 76 2 0.060000 77.377998352 31.422000885 58.032001495 0 0 0 # HC + 2405 76 1 -0.120000 76.067001343 30.694999695 56.493000031 0 0 0 # CT + 2406 76 2 0.060000 75.742996216 31.670999527 56.200000763 0 0 0 # HC + 2407 76 2 0.060000 76.864997864 30.377000809 55.854999542 0 0 0 # HC + 2408 76 1 -0.120000 74.891998291 29.705999374 56.377998352 0 0 0 # CT + 2409 76 2 0.060000 74.095001221 30.024000168 57.015998840 0 0 0 # HC + 2410 76 2 0.060000 75.218002319 28.729999542 56.671001434 0 0 0 # HC + 2411 76 1 -0.120000 74.398002625 29.665000916 54.919998169 0 0 0 # CT + 2412 76 2 0.060000 75.194999695 29.347000122 54.280998230 0 0 0 # HC + 2413 76 2 0.060000 74.072998047 30.642000198 54.625999451 0 0 0 # HC + 2414 76 1 -0.120000 73.222999573 28.676000595 54.804000854 0 0 0 # CT + 2415 76 2 0.060000 72.425003052 28.993999481 55.442001343 0 0 0 # HC + 2416 76 2 0.060000 73.546997070 27.700000763 55.097999573 0 0 0 # HC + 2417 76 1 -0.120000 72.727996826 28.635999680 53.346000671 0 0 0 # CT + 2418 76 2 0.060000 73.525001526 28.318000793 52.707000732 0 0 0 # HC + 2419 76 2 0.060000 72.403999329 29.611999512 53.051998138 0 0 0 # HC + 2420 76 1 -0.120000 71.553001404 27.648000717 53.230998993 0 0 0 # CT + 2421 76 2 0.060000 70.754997253 27.965000153 53.868000031 0 0 0 # HC + 2422 76 2 0.060000 71.877998352 26.672000885 53.523998260 0 0 0 # HC + 2423 76 1 -0.120000 71.057998657 27.607000351 51.771999359 0 0 0 # CT + 2424 76 2 0.060000 71.856002808 27.288999557 51.133998871 0 0 0 # HC + 2425 76 2 0.060000 70.733001709 28.583000183 51.479000092 0 0 0 # HC + 2426 76 1 -0.120000 69.883003235 26.618000031 51.657001495 0 0 0 # CT + 2427 76 2 0.060000 69.084999084 26.936000824 52.294998169 0 0 0 # HC + 2428 76 2 0.060000 70.208000183 25.641000748 51.950000763 0 0 0 # HC + 2429 76 1 -0.180000 69.388000488 26.576999664 50.199001312 0 0 0 # CT + 2430 76 2 0.060000 70.185997009 26.259000778 49.560001373 0 0 0 # HC + 2431 76 2 0.060000 69.063003540 27.552999496 49.904998779 0 0 0 # HC + 2432 76 2 0.060000 68.571998596 25.889999390 50.118000031 0 0 0 # HC + 2433 77 1 -0.180000 19.847000122 63.306999207 61.008998871 0 0 0 # CT + 2434 77 2 0.060000 18.908000946 63.082000732 60.548999786 0 0 0 # HC + 2435 77 2 0.060000 19.697999954 63.501998901 62.049999237 0 0 0 # HC + 2436 77 2 0.060000 20.274999619 64.169998169 60.541999817 0 0 0 # HC + 2437 77 1 -0.120000 20.799999237 62.109001160 60.841999054 0 0 0 # CT + 2438 77 2 0.060000 20.950000763 61.914001465 59.800998688 0 0 0 # HC + 2439 77 2 0.060000 21.740999222 62.333999634 61.300998688 0 0 0 # HC + 2440 77 1 -0.120000 20.184999466 60.867000580 61.513999939 0 0 0 # CT + 2441 77 2 0.060000 19.246000290 60.641998291 61.055000305 0 0 0 # HC + 2442 77 2 0.060000 20.035999298 61.062999725 62.555999756 0 0 0 # HC + 2443 77 1 -0.120000 21.138000488 59.668998718 61.348999023 0 0 0 # CT + 2444 77 2 0.060000 22.077999115 59.894001007 61.807998657 0 0 0 # HC + 2445 77 2 0.060000 21.287000656 59.472999573 60.306999207 0 0 0 # HC + 2446 77 1 -0.120000 20.523000717 58.426998138 62.020999908 0 0 0 # CT + 2447 77 2 0.060000 19.583000183 58.201999664 61.562000275 0 0 0 # HC + 2448 77 2 0.060000 20.374000549 58.622001648 63.062000275 0 0 0 # HC + 2449 77 1 -0.120000 21.475999832 57.229000092 61.854000092 0 0 0 # CT + 2450 77 2 0.060000 22.416000366 57.452999115 62.313999176 0 0 0 # HC + 2451 77 2 0.060000 21.625000000 57.034000397 60.812999725 0 0 0 # HC + 2452 77 1 -0.120000 20.860000610 55.986999512 62.527000427 0 0 0 # CT + 2453 77 2 0.060000 19.920999527 55.762001038 62.068000793 0 0 0 # HC + 2454 77 2 0.060000 20.711000443 56.182998657 63.568000793 0 0 0 # HC + 2455 77 1 -0.120000 21.812999725 54.787998199 62.360000610 0 0 0 # CT + 2456 77 2 0.060000 22.753000259 55.013000488 62.819000244 0 0 0 # HC + 2457 77 2 0.060000 21.961999893 54.592998505 61.319000244 0 0 0 # HC + 2458 77 1 -0.120000 21.197999954 53.547000885 63.033000946 0 0 0 # CT + 2459 77 2 0.060000 20.257999420 53.320999146 62.574001312 0 0 0 # HC + 2460 77 2 0.060000 21.048999786 53.742000580 64.074996948 0 0 0 # HC + 2461 77 1 -0.180000 22.150999069 52.347999573 62.867000580 0 0 0 # CT + 2462 77 2 0.060000 23.090999603 52.573001862 63.326000214 0 0 0 # HC + 2463 77 2 0.060000 22.298999786 52.152999878 61.825000763 0 0 0 # HC + 2464 77 2 0.060000 21.722999573 51.485000610 63.333999634 0 0 0 # HC + 2465 78 1 -0.180000 27.572000504 51.483001709 55.129001617 0 0 0 # CT + 2466 78 2 0.060000 28.135000229 51.248001099 54.250999451 0 0 0 # HC + 2467 78 2 0.060000 28.181999207 51.333999634 55.994998932 0 0 0 # HC + 2468 78 2 0.060000 26.714000702 50.846000671 55.182998657 0 0 0 # HC + 2469 78 1 -0.120000 27.114999771 52.952999115 55.068000793 0 0 0 # CT + 2470 78 2 0.060000 26.504999161 53.101001740 54.201999664 0 0 0 # HC + 2471 78 2 0.060000 26.551000595 53.187999725 55.945999146 0 0 0 # HC + 2472 78 1 -0.120000 28.350000381 53.869998932 54.990001678 0 0 0 # CT + 2473 78 2 0.060000 28.913999557 53.634998322 54.111999512 0 0 0 # HC + 2474 78 2 0.060000 28.959999084 53.721000671 55.856998444 0 0 0 # HC + 2475 78 1 -0.120000 27.893999100 55.340000153 54.930000305 0 0 0 # CT + 2476 78 2 0.060000 27.329999924 55.575000763 55.807998657 0 0 0 # HC + 2477 78 2 0.060000 27.284000397 55.488998413 54.062999725 0 0 0 # HC + 2478 78 1 -0.120000 29.128999710 56.256999969 54.852001190 0 0 0 # CT + 2479 78 2 0.060000 29.693000793 56.022998810 53.973999023 0 0 0 # HC + 2480 78 2 0.060000 29.739000320 56.109001160 55.717998505 0 0 0 # HC + 2481 78 1 -0.120000 28.672000885 57.727001190 54.791000366 0 0 0 # CT + 2482 78 2 0.060000 28.108999252 57.963001251 55.668998718 0 0 0 # HC + 2483 78 2 0.060000 28.062000275 57.875000000 53.924999237 0 0 0 # HC + 2484 78 1 -0.120000 29.906999588 58.644001007 54.713001251 0 0 0 # CT + 2485 78 2 0.060000 30.471000671 58.409999847 53.834999084 0 0 0 # HC + 2486 78 2 0.060000 30.517000198 58.495998383 55.578998566 0 0 0 # HC + 2487 78 1 -0.120000 29.451000214 60.113998413 54.652000427 0 0 0 # CT + 2488 78 2 0.060000 28.886999130 60.349998474 55.530998230 0 0 0 # HC + 2489 78 2 0.060000 28.840999603 60.263000488 53.785999298 0 0 0 # HC + 2490 78 1 -0.120000 30.686000824 61.032001495 54.574001312 0 0 0 # CT + 2491 78 2 0.060000 31.250000000 60.797000885 53.695999146 0 0 0 # HC + 2492 78 2 0.060000 31.295999527 60.882999420 55.441001892 0 0 0 # HC + 2493 78 1 -0.180000 30.229999542 62.501998901 54.513999939 0 0 0 # CT + 2494 78 2 0.060000 29.666000366 62.736999512 55.393001556 0 0 0 # HC + 2495 78 2 0.060000 29.620000839 62.650001526 53.646999359 0 0 0 # HC + 2496 78 2 0.060000 31.087999344 63.138999939 54.459999084 0 0 0 # HC + 2497 79 1 -0.180000 68.814002991 38.943000793 16.722000122 0 0 0 # CT + 2498 79 2 0.060000 69.741996765 38.416999817 16.788999557 0 0 0 # HC + 2499 79 2 0.060000 68.333999634 38.706001282 15.795999527 0 0 0 # HC + 2500 79 2 0.060000 68.998001099 39.995998383 16.768999100 0 0 0 # HC + 2501 79 1 -0.120000 67.902999878 38.529998779 17.892999649 0 0 0 # CT + 2502 79 2 0.060000 68.382003784 38.766998291 18.819000244 0 0 0 # HC + 2503 79 2 0.060000 66.973999023 39.057998657 17.826000214 0 0 0 # HC + 2504 79 1 -0.120000 67.638000488 37.013999939 17.825000763 0 0 0 # CT + 2505 79 2 0.060000 68.566001892 36.486000061 17.892000198 0 0 0 # HC + 2506 79 2 0.060000 67.157997131 36.777000427 16.898000717 0 0 0 # HC + 2507 79 1 -0.120000 66.725997925 36.598999023 18.995000839 0 0 0 # CT + 2508 79 2 0.060000 65.796997070 37.126998901 18.927999496 0 0 0 # HC + 2509 79 2 0.060000 67.206001282 36.835998535 19.922000885 0 0 0 # HC + 2510 79 1 -0.120000 66.460998535 35.083999634 18.927000046 0 0 0 # CT + 2511 79 2 0.060000 67.388999939 34.555999756 18.993999481 0 0 0 # HC + 2512 79 2 0.060000 65.981002808 34.847000122 18.000999451 0 0 0 # HC + 2513 79 1 -0.120000 65.550003052 34.669998169 20.097999573 0 0 0 # CT + 2514 79 2 0.060000 64.621002197 35.196998596 20.031000137 0 0 0 # HC + 2515 79 2 0.060000 66.028999329 34.907001495 21.024000168 0 0 0 # HC + 2516 79 1 -0.120000 65.285003662 33.153999329 20.030000687 0 0 0 # CT + 2517 79 2 0.060000 66.212997437 32.626998901 20.097000122 0 0 0 # HC + 2518 79 2 0.060000 64.805000305 32.916999817 19.103000641 0 0 0 # HC + 2519 79 1 -0.120000 64.373001099 32.740001678 21.200000763 0 0 0 # CT + 2520 79 2 0.060000 63.444999695 33.268001556 21.134000778 0 0 0 # HC + 2521 79 2 0.060000 64.852996826 32.977001190 22.127000809 0 0 0 # HC + 2522 79 1 -0.120000 64.108001709 31.224000931 21.132999420 0 0 0 # CT + 2523 79 2 0.060000 65.036003113 30.695999146 21.200000763 0 0 0 # HC + 2524 79 2 0.060000 63.627998352 30.986999512 20.205999374 0 0 0 # HC + 2525 79 1 -0.180000 63.195999146 30.809000015 22.302999496 0 0 0 # CT + 2526 79 2 0.060000 62.268001556 31.336999893 22.236000061 0 0 0 # HC + 2527 79 2 0.060000 63.675998688 31.045999527 23.229999542 0 0 0 # HC + 2528 79 2 0.060000 63.012001038 29.756000519 22.254999161 0 0 0 # HC + 2529 80 1 -0.180000 67.186996460 55.903999329 69.234001160 0 0 0 # CT + 2530 80 2 0.060000 67.163002014 56.382999420 68.277999878 0 0 0 # HC + 2531 80 2 0.060000 66.348999023 55.245998383 69.324996948 0 0 0 # HC + 2532 80 2 0.060000 67.142997742 56.645000458 70.004997253 0 0 0 # HC + 2533 80 1 -0.120000 68.490997314 55.097000122 69.372001648 0 0 0 # CT + 2534 80 2 0.060000 69.329002380 55.756000519 69.280998230 0 0 0 # HC + 2535 80 2 0.060000 68.515998840 54.618999481 70.329002380 0 0 0 # HC + 2536 80 1 -0.120000 68.554000854 54.030998230 68.262001038 0 0 0 # CT + 2537 80 2 0.060000 68.529998779 54.508998871 67.305999756 0 0 0 # HC + 2538 80 2 0.060000 67.714996338 53.372001648 68.353996277 0 0 0 # HC + 2539 80 1 -0.120000 69.858001709 53.222999573 68.400001526 0 0 0 # CT + 2540 80 2 0.060000 69.883003235 52.743999481 69.357002258 0 0 0 # HC + 2541 80 2 0.060000 70.695999146 53.881999969 68.307998657 0 0 0 # HC + 2542 80 1 -0.120000 69.919998169 52.155998230 67.291000366 0 0 0 # CT + 2543 80 2 0.060000 69.896003723 52.633998871 66.333999634 0 0 0 # HC + 2544 80 2 0.060000 69.082000732 51.498001099 67.382003784 0 0 0 # HC + 2545 80 1 -0.120000 71.224998474 51.348999023 67.428001404 0 0 0 # CT + 2546 80 2 0.060000 71.249000549 50.869998932 68.385002136 0 0 0 # HC + 2547 80 2 0.060000 72.063003540 52.007999420 67.336997986 0 0 0 # HC + 2548 80 1 -0.120000 71.287002563 50.283000946 66.319000244 0 0 0 # CT + 2549 80 2 0.060000 71.263000488 50.761001587 65.362998962 0 0 0 # HC + 2550 80 2 0.060000 70.448997498 49.624000549 66.410003662 0 0 0 # HC + 2551 80 1 -0.120000 72.592002869 49.474998474 66.456001282 0 0 0 # CT + 2552 80 2 0.060000 72.615997314 48.997001648 67.413002014 0 0 0 # HC + 2553 80 2 0.060000 73.430000305 50.133998871 66.364997864 0 0 0 # HC + 2554 80 1 -0.120000 72.653999329 48.409000397 65.347000122 0 0 0 # CT + 2555 80 2 0.060000 72.629997253 48.887001038 64.389999390 0 0 0 # HC + 2556 80 2 0.060000 71.815002441 47.750000000 65.438003540 0 0 0 # HC + 2557 80 1 -0.180000 73.958000183 47.601001740 65.484001160 0 0 0 # CT + 2558 80 2 0.060000 73.983001709 47.122001648 66.441001892 0 0 0 # HC + 2559 80 2 0.060000 74.796997070 48.259998322 65.392997742 0 0 0 # HC + 2560 80 2 0.060000 74.000999451 46.860000610 64.712997437 0 0 0 # HC + 2561 81 1 -0.180000 37.285999298 17.059000015 27.274000168 0 0 0 # CT + 2562 81 2 0.060000 37.603000641 17.031999588 26.253000259 0 0 0 # HC + 2563 81 2 0.060000 38.099998474 17.375999451 27.892000198 0 0 0 # HC + 2564 81 2 0.060000 36.967998505 16.083000183 27.575000763 0 0 0 # HC + 2565 81 1 -0.120000 36.113998413 18.048000336 27.420999527 0 0 0 # CT + 2566 81 2 0.060000 35.299999237 17.731000900 26.802999496 0 0 0 # HC + 2567 81 2 0.060000 35.796001434 18.075000763 28.441999435 0 0 0 # HC + 2568 81 1 -0.120000 36.570999146 19.452999115 26.988000870 0 0 0 # CT + 2569 81 2 0.060000 36.888000488 19.426000595 25.965999603 0 0 0 # HC + 2570 81 2 0.060000 37.384998322 19.770000458 27.606000900 0 0 0 # HC + 2571 81 1 -0.120000 35.398998260 20.441999435 27.135000229 0 0 0 # CT + 2572 81 2 0.060000 35.081001282 20.468999863 28.156999588 0 0 0 # HC + 2573 81 2 0.060000 34.585998535 20.125000000 26.516000748 0 0 0 # HC + 2574 81 1 -0.120000 35.855998993 21.847000122 26.701999664 0 0 0 # CT + 2575 81 2 0.060000 36.173000336 21.819999695 25.680999756 0 0 0 # HC + 2576 81 2 0.060000 36.669998169 22.163999557 27.319999695 0 0 0 # HC + 2577 81 1 -0.120000 34.683998108 22.834999084 26.849000931 0 0 0 # CT + 2578 81 2 0.060000 34.367000580 22.864000320 27.870000839 0 0 0 # HC + 2579 81 2 0.060000 33.870998383 22.518999100 26.231000900 0 0 0 # HC + 2580 81 1 -0.120000 35.140998840 24.240999222 26.416000366 0 0 0 # CT + 2581 81 2 0.060000 35.458000183 24.214000702 25.393999100 0 0 0 # HC + 2582 81 2 0.060000 35.955001831 24.558000565 27.034000397 0 0 0 # HC + 2583 81 1 -0.120000 33.969001770 25.229999542 26.562999725 0 0 0 # CT + 2584 81 2 0.060000 33.651000977 25.256999969 27.583999634 0 0 0 # HC + 2585 81 2 0.060000 33.155998230 24.913000107 25.944999695 0 0 0 # HC + 2586 81 1 -0.120000 34.425998688 26.635000229 26.128999710 0 0 0 # CT + 2587 81 2 0.060000 34.743000031 26.607999802 25.107999802 0 0 0 # HC + 2588 81 2 0.060000 35.240001678 26.951999664 26.747999191 0 0 0 # HC + 2589 81 1 -0.180000 33.255001068 27.624000549 26.277000427 0 0 0 # CT + 2590 81 2 0.060000 32.937000275 27.652000427 27.298999786 0 0 0 # HC + 2591 81 2 0.060000 32.441001892 27.306999207 25.658000946 0 0 0 # HC + 2592 81 2 0.060000 33.571998596 28.600999832 25.975999832 0 0 0 # HC + 2593 82 1 -0.180000 12.939999580 27.002000809 37.841999054 0 0 0 # CT + 2594 82 2 0.060000 12.932999611 26.805999756 36.790000916 0 0 0 # HC + 2595 82 2 0.060000 13.449000359 26.209999084 38.348999023 0 0 0 # HC + 2596 82 2 0.060000 11.934000015 27.065999985 38.199001312 0 0 0 # HC + 2597 82 1 -0.120000 13.664999962 28.333999634 38.111000061 0 0 0 # CT + 2598 82 2 0.060000 13.154999733 29.125999451 37.604000092 0 0 0 # HC + 2599 82 2 0.060000 13.670999527 28.531000137 39.162998199 0 0 0 # HC + 2600 82 1 -0.120000 15.112999916 28.243000031 37.597000122 0 0 0 # CT + 2601 82 2 0.060000 15.107000351 28.047000885 36.546001434 0 0 0 # HC + 2602 82 2 0.060000 15.623000145 27.450000763 38.105998993 0 0 0 # HC + 2603 82 1 -0.120000 15.838999748 29.573999405 37.867000580 0 0 0 # CT + 2604 82 2 0.060000 15.845000267 29.770999908 38.918998718 0 0 0 # HC + 2605 82 2 0.060000 15.329999924 30.367000580 37.359001160 0 0 0 # HC + 2606 82 1 -0.120000 17.288000107 29.482999802 37.353000641 0 0 0 # CT + 2607 82 2 0.060000 17.281999588 29.287000656 36.301998138 0 0 0 # HC + 2608 82 2 0.060000 17.797000885 28.690999985 37.861000061 0 0 0 # HC + 2609 82 1 -0.120000 18.011999130 30.815000534 37.623001099 0 0 0 # CT + 2610 82 2 0.060000 18.018999100 31.011999130 38.673999786 0 0 0 # HC + 2611 82 2 0.060000 17.503000259 31.607000351 37.115001678 0 0 0 # HC + 2612 82 1 -0.120000 19.461000443 30.724000931 37.109001160 0 0 0 # CT + 2613 82 2 0.060000 19.454999924 30.527999878 36.056999207 0 0 0 # HC + 2614 82 2 0.060000 19.969999313 29.931999207 37.616001129 0 0 0 # HC + 2615 82 1 -0.120000 20.186000824 32.055999756 37.377998352 0 0 0 # CT + 2616 82 2 0.060000 20.193000793 32.251998901 38.430000305 0 0 0 # HC + 2617 82 2 0.060000 19.677000046 32.847999573 36.869998932 0 0 0 # HC + 2618 82 1 -0.120000 21.635000229 31.964000702 36.863998413 0 0 0 # CT + 2619 82 2 0.060000 21.628999710 31.767999649 35.812000275 0 0 0 # HC + 2620 82 2 0.060000 22.145000458 31.172000885 37.373001099 0 0 0 # HC + 2621 82 1 -0.180000 22.361000061 33.296001434 37.133998871 0 0 0 # CT + 2622 82 2 0.060000 22.367000580 33.493000031 38.186000824 0 0 0 # HC + 2623 82 2 0.060000 21.850999832 34.088001251 36.625999451 0 0 0 # HC + 2624 82 2 0.060000 23.367000580 33.231998444 36.777000427 0 0 0 # HC + 2625 83 1 -0.180000 56.812000275 64.617996216 6.067999840 0 0 0 # CT + 2626 83 2 0.060000 56.583999634 64.265998840 7.052000046 0 0 0 # HC + 2627 83 2 0.060000 57.856998444 64.833999634 5.999000072 0 0 0 # HC + 2628 83 2 0.060000 56.250000000 65.505996704 5.868000031 0 0 0 # HC + 2629 83 1 -0.120000 56.442001343 63.534999847 5.037000179 0 0 0 # CT + 2630 83 2 0.060000 55.395999908 63.319000244 5.105999947 0 0 0 # HC + 2631 83 2 0.060000 56.668998718 63.887001038 4.052000046 0 0 0 # HC + 2632 83 1 -0.120000 57.250999451 62.256999969 5.323999882 0 0 0 # CT + 2633 83 2 0.060000 57.022998810 61.903999329 6.308000088 0 0 0 # HC + 2634 83 2 0.060000 58.297000885 62.472999573 5.255000114 0 0 0 # HC + 2635 83 1 -0.120000 56.881999969 61.173000336 4.293000221 0 0 0 # CT + 2636 83 2 0.060000 57.109001160 61.525001526 3.308000088 0 0 0 # HC + 2637 83 2 0.060000 55.835998535 60.957000732 4.362999916 0 0 0 # HC + 2638 83 1 -0.120000 57.691001892 59.895000458 4.580999851 0 0 0 # CT + 2639 83 2 0.060000 57.463001251 59.541999817 5.565000057 0 0 0 # HC + 2640 83 2 0.060000 58.736000061 60.111000061 4.511000156 0 0 0 # HC + 2641 83 1 -0.120000 57.320999146 58.812000275 3.549999952 0 0 0 # CT + 2642 83 2 0.060000 57.548000336 59.162998199 2.565000057 0 0 0 # HC + 2643 83 2 0.060000 56.276000977 58.596000671 3.618999958 0 0 0 # HC + 2644 83 1 -0.120000 58.130001068 57.533000946 3.836999893 0 0 0 # CT + 2645 83 2 0.060000 57.902000427 57.180999756 4.821000099 0 0 0 # HC + 2646 83 2 0.060000 59.174999237 57.749000549 3.767999887 0 0 0 # HC + 2647 83 1 -0.120000 57.759998322 56.450000763 2.805999994 0 0 0 # CT + 2648 83 2 0.060000 57.986999512 56.801998138 1.822000027 0 0 0 # HC + 2649 83 2 0.060000 56.715000153 56.233001709 2.875999928 0 0 0 # HC + 2650 83 1 -0.120000 58.569000244 55.171001434 3.094000101 0 0 0 # CT + 2651 83 2 0.060000 58.341999054 54.818000793 4.078000069 0 0 0 # HC + 2652 83 2 0.060000 59.615001678 55.387001038 3.023999929 0 0 0 # HC + 2653 83 1 -0.180000 58.201000214 54.088001251 2.062999964 0 0 0 # CT + 2654 83 2 0.060000 58.428001404 54.439998627 1.077999949 0 0 0 # HC + 2655 83 2 0.060000 57.154998779 53.870998383 2.131999969 0 0 0 # HC + 2656 83 2 0.060000 58.763000488 53.199001312 2.263000011 0 0 0 # HC + 2657 84 1 -0.180000 16.513000488 11.524999619 57.182998657 0 0 0 # CT + 2658 84 2 0.060000 16.082000732 10.840999603 56.484001160 0 0 0 # HC + 2659 84 2 0.060000 16.111999512 11.340999603 58.157001495 0 0 0 # HC + 2660 84 2 0.060000 16.285999298 12.527999878 56.887001038 0 0 0 # HC + 2661 84 1 -0.120000 18.041000366 11.333999634 57.210998535 0 0 0 # CT + 2662 84 2 0.060000 18.441999435 11.517999649 56.236999512 0 0 0 # HC + 2663 84 2 0.060000 18.474000931 12.020000458 57.909999847 0 0 0 # HC + 2664 84 1 -0.120000 18.368999481 9.890999794 57.637001038 0 0 0 # CT + 2665 84 2 0.060000 17.937999725 9.206000328 56.937999725 0 0 0 # HC + 2666 84 2 0.060000 17.968000412 9.706999779 58.612998962 0 0 0 # HC + 2667 84 1 -0.120000 19.896999359 9.699000359 57.666999817 0 0 0 # CT + 2668 84 2 0.060000 20.329999924 10.385000229 58.366001129 0 0 0 # HC + 2669 84 2 0.060000 20.298000336 9.883000374 56.692001343 0 0 0 # HC + 2670 84 1 -0.120000 20.225000381 8.255999565 58.092998505 0 0 0 # CT + 2671 84 2 0.060000 19.794000626 7.571000099 57.394001007 0 0 0 # HC + 2672 84 2 0.060000 19.823999405 8.071999550 59.067001343 0 0 0 # HC + 2673 84 1 -0.120000 21.753000259 8.064999580 58.122001648 0 0 0 # CT + 2674 84 2 0.060000 22.186000824 8.748999596 58.820999146 0 0 0 # HC + 2675 84 2 0.060000 22.153999329 8.248999596 57.146999359 0 0 0 # HC + 2676 84 1 -0.120000 22.080999374 6.622000217 58.547000885 0 0 0 # CT + 2677 84 2 0.060000 21.649999619 5.936999798 57.847999573 0 0 0 # HC + 2678 84 2 0.060000 21.680000305 6.436999798 59.521999359 0 0 0 # HC + 2679 84 1 -0.120000 23.608999252 6.429999828 58.576000214 0 0 0 # CT + 2680 84 2 0.060000 24.041999817 7.114999771 59.275001526 0 0 0 # HC + 2681 84 2 0.060000 24.010000229 6.613999844 57.602001190 0 0 0 # HC + 2682 84 1 -0.120000 23.937000275 4.986000061 59.001998901 0 0 0 # CT + 2683 84 2 0.060000 23.506000519 4.301000118 58.303001404 0 0 0 # HC + 2684 84 2 0.060000 23.535999298 4.802000046 59.977001190 0 0 0 # HC + 2685 84 1 -0.180000 25.465000153 4.795000076 59.032001495 0 0 0 # CT + 2686 84 2 0.060000 25.898000717 5.480000019 59.730998993 0 0 0 # HC + 2687 84 2 0.060000 25.865999222 4.979000092 58.056999207 0 0 0 # HC + 2688 84 2 0.060000 25.693000793 3.792000055 59.327999115 0 0 0 # HC + 2689 85 1 -0.180000 54.778999329 39.598999023 58.159000397 0 0 0 # CT + 2690 85 2 0.060000 55.414001465 38.926998138 57.622001648 0 0 0 # HC + 2691 85 2 0.060000 55.150001526 39.722999573 59.154998779 0 0 0 # HC + 2692 85 2 0.060000 53.786998749 39.200000763 58.194999695 0 0 0 # HC + 2693 85 1 -0.120000 54.756999969 40.964000702 57.445999146 0 0 0 # CT + 2694 85 2 0.060000 54.384998322 40.840999603 56.451000214 0 0 0 # HC + 2695 85 2 0.060000 54.119998932 41.637001038 57.983001709 0 0 0 # HC + 2696 85 1 -0.120000 56.183998108 41.539001465 57.395000458 0 0 0 # CT + 2697 85 2 0.060000 56.819999695 40.867000580 56.856998444 0 0 0 # HC + 2698 85 2 0.060000 56.555000305 41.662998199 58.390998840 0 0 0 # HC + 2699 85 1 -0.120000 56.162998199 42.904998779 56.682998657 0 0 0 # CT + 2700 85 2 0.060000 55.527000427 43.576999664 57.219001770 0 0 0 # HC + 2701 85 2 0.060000 55.791999817 42.780998230 55.686000824 0 0 0 # HC + 2702 85 1 -0.120000 57.590999603 43.479000092 56.631000519 0 0 0 # CT + 2703 85 2 0.060000 58.226001740 42.806999207 56.094001770 0 0 0 # HC + 2704 85 2 0.060000 57.962001801 43.603000641 57.625999451 0 0 0 # HC + 2705 85 1 -0.120000 57.568000793 44.844001770 55.917999268 0 0 0 # CT + 2706 85 2 0.060000 56.932998657 45.516998291 56.455001831 0 0 0 # HC + 2707 85 2 0.060000 57.196998596 44.721000671 54.923000336 0 0 0 # HC + 2708 85 1 -0.120000 58.995998383 45.418998718 55.866001129 0 0 0 # CT + 2709 85 2 0.060000 59.631999969 44.747001648 55.328998566 0 0 0 # HC + 2710 85 2 0.060000 59.367000580 45.541999817 56.861999512 0 0 0 # HC + 2711 85 1 -0.120000 58.973999023 46.784000397 55.153999329 0 0 0 # CT + 2712 85 2 0.060000 58.338001251 47.457000732 55.689998627 0 0 0 # HC + 2713 85 2 0.060000 58.603000641 46.660999298 54.158000946 0 0 0 # HC + 2714 85 1 -0.120000 60.402000427 47.359001160 55.102001190 0 0 0 # CT + 2715 85 2 0.060000 61.037998199 46.687000275 54.564998627 0 0 0 # HC + 2716 85 2 0.060000 60.772998810 47.483001709 56.097999573 0 0 0 # HC + 2717 85 1 -0.180000 60.381000519 48.724998474 54.389999390 0 0 0 # CT + 2718 85 2 0.060000 59.743999481 49.397998810 54.926998138 0 0 0 # HC + 2719 85 2 0.060000 60.009998322 48.601001740 53.393001556 0 0 0 # HC + 2720 85 2 0.060000 61.373001099 49.124000549 54.354000092 0 0 0 # HC + 2721 86 1 -0.180000 21.797000885 54.907001495 57.478000641 0 0 0 # CT + 2722 86 2 0.060000 22.681999207 54.340999603 57.278999329 0 0 0 # HC + 2723 86 2 0.060000 22.031999588 55.950000763 57.479999542 0 0 0 # HC + 2724 86 2 0.060000 21.403999329 54.629001617 58.433998108 0 0 0 # HC + 2725 86 1 -0.120000 20.746999741 54.618999481 56.388999939 0 0 0 # CT + 2726 86 2 0.060000 20.511999130 53.575000763 56.387001038 0 0 0 # HC + 2727 86 2 0.060000 19.861000061 55.183998108 56.588001251 0 0 0 # HC + 2728 86 1 -0.120000 21.312999725 55.019001007 55.013999939 0 0 0 # CT + 2729 86 2 0.060000 22.198999405 54.453998566 54.813999176 0 0 0 # HC + 2730 86 2 0.060000 21.548000336 56.063999176 55.014999390 0 0 0 # HC + 2731 86 1 -0.120000 20.263999939 54.731998444 53.923000336 0 0 0 # CT + 2732 86 2 0.060000 19.377000809 55.297000885 54.123001099 0 0 0 # HC + 2733 86 2 0.060000 20.028999329 53.687999725 53.922000885 0 0 0 # HC + 2734 86 1 -0.120000 20.829999924 55.132999420 52.548000336 0 0 0 # CT + 2735 86 2 0.060000 21.715000153 54.567001343 52.347999573 0 0 0 # HC + 2736 86 2 0.060000 21.065000534 56.175998688 52.548999786 0 0 0 # HC + 2737 86 1 -0.120000 19.780000687 54.844001770 51.458000183 0 0 0 # CT + 2738 86 2 0.060000 18.893999100 55.409999847 51.657001495 0 0 0 # HC + 2739 86 2 0.060000 19.545000076 53.800998688 51.457000732 0 0 0 # HC + 2740 86 1 -0.120000 20.346000671 55.244998932 50.083000183 0 0 0 # CT + 2741 86 2 0.060000 21.232000351 54.679000854 49.882999420 0 0 0 # HC + 2742 86 2 0.060000 20.580999374 56.287998199 50.084999084 0 0 0 # HC + 2743 86 1 -0.120000 19.297000885 54.957000732 48.993000031 0 0 0 # CT + 2744 86 2 0.060000 18.409999847 55.521999359 49.192001343 0 0 0 # HC + 2745 86 2 0.060000 19.061000824 53.914001465 48.991001129 0 0 0 # HC + 2746 86 1 -0.120000 19.863000870 55.358001709 47.617000580 0 0 0 # CT + 2747 86 2 0.060000 20.747999191 54.791999817 47.416999817 0 0 0 # HC + 2748 86 2 0.060000 20.097999573 56.402000427 47.618999481 0 0 0 # HC + 2749 86 1 -0.180000 18.812999725 55.069999695 46.527000427 0 0 0 # CT + 2750 86 2 0.060000 17.927000046 55.636001587 46.727001190 0 0 0 # HC + 2751 86 2 0.060000 18.577999115 54.026000977 46.526000977 0 0 0 # HC + 2752 86 2 0.060000 19.205999374 55.348999023 45.571998596 0 0 0 # HC + 2753 87 1 -0.180000 36.097000122 31.253999710 64.966003418 0 0 0 # CT + 2754 87 2 0.060000 36.050998688 31.200000763 66.032997131 0 0 0 # HC + 2755 87 2 0.060000 36.897998810 31.899999619 64.675003052 0 0 0 # HC + 2756 87 2 0.060000 35.173000336 31.638000488 64.588996887 0 0 0 # HC + 2757 87 1 -0.120000 36.340000153 29.844999313 64.391998291 0 0 0 # CT + 2758 87 2 0.060000 35.539001465 29.198999405 64.681999207 0 0 0 # HC + 2759 87 2 0.060000 36.384998322 29.899000168 63.324001312 0 0 0 # HC + 2760 87 1 -0.120000 37.669998169 29.291999817 64.934997559 0 0 0 # CT + 2761 87 2 0.060000 37.625000000 29.238000870 66.001998901 0 0 0 # HC + 2762 87 2 0.060000 38.471000671 29.938999176 64.642997742 0 0 0 # HC + 2763 87 1 -0.120000 37.914001465 27.884000778 64.360000610 0 0 0 # CT + 2764 87 2 0.060000 37.958999634 27.937000275 63.291999817 0 0 0 # HC + 2765 87 2 0.060000 37.111999512 27.236999512 64.651000977 0 0 0 # HC + 2766 87 1 -0.120000 39.243999481 27.330999374 64.902999878 0 0 0 # CT + 2767 87 2 0.060000 39.199001312 27.275999069 65.970001221 0 0 0 # HC + 2768 87 2 0.060000 40.044998169 27.976999283 64.611999512 0 0 0 # HC + 2769 87 1 -0.120000 39.486000061 25.922000885 64.328002930 0 0 0 # CT + 2770 87 2 0.060000 39.532001495 25.975000381 63.259998322 0 0 0 # HC + 2771 87 2 0.060000 38.686000824 25.275999069 64.619003296 0 0 0 # HC + 2772 87 1 -0.120000 40.817001343 25.368999481 64.871002197 0 0 0 # CT + 2773 87 2 0.060000 40.770999908 25.315000534 65.939002991 0 0 0 # HC + 2774 87 2 0.060000 41.617000580 26.016000748 64.581001282 0 0 0 # HC + 2775 87 1 -0.120000 41.060001373 23.961000443 64.296997070 0 0 0 # CT + 2776 87 2 0.060000 41.104999542 24.013999939 63.229000092 0 0 0 # HC + 2777 87 2 0.060000 40.258998871 23.313999176 64.587997437 0 0 0 # HC + 2778 87 1 -0.120000 42.389999390 23.406999588 64.839996338 0 0 0 # CT + 2779 87 2 0.060000 42.345001221 23.353000641 65.907997131 0 0 0 # HC + 2780 87 2 0.060000 43.191001892 24.054000854 64.549003601 0 0 0 # HC + 2781 87 1 -0.180000 42.633998871 21.999000549 64.264999390 0 0 0 # CT + 2782 87 2 0.060000 42.679000854 22.052000046 63.196998596 0 0 0 # HC + 2783 87 2 0.060000 41.833000183 21.351999283 64.556999207 0 0 0 # HC + 2784 87 2 0.060000 43.557998657 21.614999771 64.642997742 0 0 0 # HC + 2785 88 1 -0.180000 47.015998840 59.478000641 46.604999542 0 0 0 # CT + 2786 88 2 0.060000 47.908000946 58.922000885 46.410999298 0 0 0 # HC + 2787 88 2 0.060000 46.261001587 59.199001312 45.901000977 0 0 0 # HC + 2788 88 2 0.060000 47.221000671 60.523998260 46.513000488 0 0 0 # HC + 2789 88 1 -0.120000 46.523998260 59.176998138 48.033000946 0 0 0 # CT + 2790 88 2 0.060000 47.278999329 59.455001831 48.736999512 0 0 0 # HC + 2791 88 2 0.060000 45.631000519 59.734001160 48.228000641 0 0 0 # HC + 2792 88 1 -0.120000 46.229000092 57.671001434 48.166000366 0 0 0 # CT + 2793 88 2 0.060000 47.120998383 57.113998413 47.971000671 0 0 0 # HC + 2794 88 2 0.060000 45.472000122 57.391998291 47.460998535 0 0 0 # HC + 2795 88 1 -0.120000 45.735000610 57.368000031 49.592998505 0 0 0 # CT + 2796 88 2 0.060000 44.842998505 57.925998688 49.787998199 0 0 0 # HC + 2797 88 2 0.060000 46.492000580 57.646999359 50.298000336 0 0 0 # HC + 2798 88 1 -0.120000 45.439998627 55.862998962 49.726001740 0 0 0 # CT + 2799 88 2 0.060000 46.332000732 55.305999756 49.532001495 0 0 0 # HC + 2800 88 2 0.060000 44.685001373 55.583999634 49.021999359 0 0 0 # HC + 2801 88 1 -0.120000 44.948001862 55.561000824 51.153999329 0 0 0 # CT + 2802 88 2 0.060000 44.055000305 56.117000580 51.348999023 0 0 0 # HC + 2803 88 2 0.060000 45.702999115 55.840000153 51.858001709 0 0 0 # HC + 2804 88 1 -0.120000 44.652999878 54.055000305 51.285999298 0 0 0 # CT + 2805 88 2 0.060000 45.544998169 53.498001099 51.091999054 0 0 0 # HC + 2806 88 2 0.060000 43.896999359 53.777000427 50.582000732 0 0 0 # HC + 2807 88 1 -0.120000 44.160999298 53.752998352 52.714000702 0 0 0 # CT + 2808 88 2 0.060000 43.268001556 54.310001373 52.909999847 0 0 0 # HC + 2809 88 2 0.060000 44.916000366 54.030998230 53.417999268 0 0 0 # HC + 2810 88 1 -0.120000 43.865001678 52.247001648 52.847000122 0 0 0 # CT + 2811 88 2 0.060000 44.757999420 51.689998627 52.652999878 0 0 0 # HC + 2812 88 2 0.060000 43.109001160 51.967998505 52.143001556 0 0 0 # HC + 2813 88 1 -0.180000 43.372001648 51.944000244 54.275001526 0 0 0 # CT + 2814 88 2 0.060000 42.479000092 52.501998901 54.470001221 0 0 0 # HC + 2815 88 2 0.060000 44.127998352 52.222999573 54.979000092 0 0 0 # HC + 2816 88 2 0.060000 43.166999817 50.897998810 54.367000580 0 0 0 # HC + 2817 89 1 -0.180000 52.145999908 62.131999969 23.100999832 0 0 0 # CT + 2818 89 2 0.060000 51.794998169 61.339000702 22.475999832 0 0 0 # HC + 2819 89 2 0.060000 51.722999573 63.058998108 22.774000168 0 0 0 # HC + 2820 89 2 0.060000 53.213001251 62.187000275 23.042999268 0 0 0 # HC + 2821 89 1 -0.120000 51.724998474 61.862998962 24.558000565 0 0 0 # CT + 2822 89 2 0.060000 52.147998810 60.937000275 24.885999680 0 0 0 # HC + 2823 89 2 0.060000 52.076999664 62.657001495 25.184000015 0 0 0 # HC + 2824 89 1 -0.120000 50.189998627 61.784999847 24.642000198 0 0 0 # CT + 2825 89 2 0.060000 49.838001251 60.991001129 24.017000198 0 0 0 # HC + 2826 89 2 0.060000 49.766998291 62.712001801 24.315000534 0 0 0 # HC + 2827 89 1 -0.120000 49.768001556 61.515998840 26.099000931 0 0 0 # CT + 2828 89 2 0.060000 50.119998932 62.310001373 26.725000381 0 0 0 # HC + 2829 89 2 0.060000 50.191001892 60.589000702 26.427000046 0 0 0 # HC + 2830 89 1 -0.120000 48.231998444 61.437999725 26.183000565 0 0 0 # CT + 2831 89 2 0.060000 47.881000519 60.644001007 25.559000015 0 0 0 # HC + 2832 89 2 0.060000 47.810001373 62.365001678 25.856000900 0 0 0 # HC + 2833 89 1 -0.120000 47.812000275 61.168998718 27.639999390 0 0 0 # CT + 2834 89 2 0.060000 48.162998199 61.962001801 28.266000748 0 0 0 # HC + 2835 89 2 0.060000 48.235000610 60.243000031 27.968000412 0 0 0 # HC + 2836 89 1 -0.120000 46.276000977 61.090999603 27.724000931 0 0 0 # CT + 2837 89 2 0.060000 45.924999237 60.297000885 27.100000381 0 0 0 # HC + 2838 89 2 0.060000 45.854000092 62.016998291 27.396999359 0 0 0 # HC + 2839 89 1 -0.120000 45.854999542 60.820999146 29.180999756 0 0 0 # CT + 2840 89 2 0.060000 46.207000732 61.615001678 29.806999207 0 0 0 # HC + 2841 89 2 0.060000 46.277999878 59.895000458 29.509000778 0 0 0 # HC + 2842 89 1 -0.120000 44.319000244 60.743000031 29.264999390 0 0 0 # CT + 2843 89 2 0.060000 43.966999054 59.949001312 28.641000748 0 0 0 # HC + 2844 89 2 0.060000 43.895999908 61.669998169 28.937999725 0 0 0 # HC + 2845 89 1 -0.180000 43.897998810 60.474998474 30.722000122 0 0 0 # CT + 2846 89 2 0.060000 44.250000000 61.268001556 31.347999573 0 0 0 # HC + 2847 89 2 0.060000 44.319999695 59.547000885 31.049999237 0 0 0 # HC + 2848 89 2 0.060000 42.831001282 60.419998169 30.781000137 0 0 0 # HC + 2849 90 1 -0.180000 60.228000641 7.670000076 71.206001282 0 0 0 # CT + 2850 90 2 0.060000 59.582000732 6.954999924 70.741996765 0 0 0 # HC + 2851 90 2 0.060000 61.247001648 7.388000011 71.044998169 0 0 0 # HC + 2852 90 2 0.060000 60.027999878 7.701000214 72.257003784 0 0 0 # HC + 2853 90 1 -0.120000 59.977001190 9.062000275 70.596000671 0 0 0 # CT + 2854 90 2 0.060000 58.958000183 9.343000412 70.757003784 0 0 0 # HC + 2855 90 2 0.060000 60.623001099 9.777000427 71.060997009 0 0 0 # HC + 2856 90 1 -0.120000 60.264999390 9.017000198 69.083999634 0 0 0 # CT + 2857 90 2 0.060000 59.618999481 8.303000450 68.617996216 0 0 0 # HC + 2858 90 2 0.060000 61.284999847 8.736000061 68.922996521 0 0 0 # HC + 2859 90 1 -0.120000 60.015998840 10.409000397 68.472000122 0 0 0 # CT + 2860 90 2 0.060000 60.660999298 11.125000000 68.938003540 0 0 0 # HC + 2861 90 2 0.060000 58.994998932 10.690999985 68.633003235 0 0 0 # HC + 2862 90 1 -0.120000 60.303001404 10.364999771 66.959999084 0 0 0 # CT + 2863 90 2 0.060000 59.658000946 9.649999619 66.495002747 0 0 0 # HC + 2864 90 2 0.060000 61.323001862 10.083000183 66.799003601 0 0 0 # HC + 2865 90 1 -0.120000 60.053001404 11.755999565 66.349998474 0 0 0 # CT + 2866 90 2 0.060000 60.698001862 12.472000122 66.814002991 0 0 0 # HC + 2867 90 2 0.060000 59.033000946 12.038000107 66.511001587 0 0 0 # HC + 2868 90 1 -0.120000 60.340000153 11.711999893 64.837997437 0 0 0 # CT + 2869 90 2 0.060000 59.694999695 10.996999741 64.372001648 0 0 0 # HC + 2870 90 2 0.060000 61.360000610 11.430000305 64.677001953 0 0 0 # HC + 2871 90 1 -0.120000 60.090000153 13.102999687 64.225997925 0 0 0 # CT + 2872 90 2 0.060000 60.735000610 13.819000244 64.691001892 0 0 0 # HC + 2873 90 2 0.060000 59.070999146 13.385000229 64.387001038 0 0 0 # HC + 2874 90 1 -0.120000 60.377998352 13.059000015 62.714000702 0 0 0 # CT + 2875 90 2 0.060000 59.731998444 12.343999863 62.249000549 0 0 0 # HC + 2876 90 2 0.060000 61.397998810 12.777999878 62.553001404 0 0 0 # HC + 2877 90 1 -0.180000 60.127998352 14.451000214 62.103000641 0 0 0 # CT + 2878 90 2 0.060000 60.773998260 15.166999817 62.568000793 0 0 0 # HC + 2879 90 2 0.060000 59.108001709 14.732000351 62.263999939 0 0 0 # HC + 2880 90 2 0.060000 60.327999115 14.420000076 61.051998138 0 0 0 # HC + 2881 91 1 -0.180000 33.001998901 73.216003418 31.836000443 0 0 0 # CT + 2882 91 2 0.060000 33.486000061 73.654998779 32.682998657 0 0 0 # HC + 2883 91 2 0.060000 33.472999573 73.557998657 30.938999176 0 0 0 # HC + 2884 91 2 0.060000 31.971000671 73.499000549 31.827999115 0 0 0 # HC + 2885 91 1 -0.120000 33.111000061 71.681999207 31.920999527 0 0 0 # CT + 2886 91 2 0.060000 32.639999390 71.339996338 32.819000244 0 0 0 # HC + 2887 91 2 0.060000 32.625999451 71.241996765 31.075000763 0 0 0 # HC + 2888 91 1 -0.120000 34.596000671 71.273002625 31.933000565 0 0 0 # CT + 2889 91 2 0.060000 35.080001831 71.711997986 32.778999329 0 0 0 # HC + 2890 91 2 0.060000 35.067001343 71.614997864 31.034000397 0 0 0 # HC + 2891 91 1 -0.120000 34.706001282 69.738998413 32.016998291 0 0 0 # CT + 2892 91 2 0.060000 34.221000671 69.299003601 31.170000076 0 0 0 # HC + 2893 91 2 0.060000 34.235000610 69.397003174 32.915000916 0 0 0 # HC + 2894 91 1 -0.120000 36.191001892 69.331001282 32.027999878 0 0 0 # CT + 2895 91 2 0.060000 36.674999237 69.769996643 32.875000000 0 0 0 # HC + 2896 91 2 0.060000 36.660999298 69.672996521 31.129999161 0 0 0 # HC + 2897 91 1 -0.120000 36.299999237 67.796997070 32.112998962 0 0 0 # CT + 2898 91 2 0.060000 35.816001892 67.357002258 31.266000748 0 0 0 # HC + 2899 91 2 0.060000 35.828998566 67.455001831 33.009998322 0 0 0 # HC + 2900 91 1 -0.120000 37.784000397 67.388000488 32.124000549 0 0 0 # CT + 2901 91 2 0.060000 38.269001007 67.827003479 32.971000671 0 0 0 # HC + 2902 91 2 0.060000 38.255001068 67.730003357 31.225999832 0 0 0 # HC + 2903 91 1 -0.120000 37.894001007 65.853996277 32.208999634 0 0 0 # CT + 2904 91 2 0.060000 37.409999847 65.415000916 31.361999512 0 0 0 # HC + 2905 91 2 0.060000 37.423000336 65.512001038 33.105998993 0 0 0 # HC + 2906 91 1 -0.120000 39.379001617 65.445999146 32.220001221 0 0 0 # CT + 2907 91 2 0.060000 39.863998413 65.885002136 33.067001343 0 0 0 # HC + 2908 91 2 0.060000 39.849998474 65.788002014 31.322000504 0 0 0 # HC + 2909 91 1 -0.180000 39.488998413 63.911998749 32.304000854 0 0 0 # CT + 2910 91 2 0.060000 39.004001617 63.472000122 31.457000732 0 0 0 # HC + 2911 91 2 0.060000 39.018001556 63.569999695 33.202999115 0 0 0 # HC + 2912 91 2 0.060000 40.520999908 63.627998352 32.312000275 0 0 0 # HC + 2913 92 1 -0.180000 24.670999527 64.491996765 70.533996582 0 0 0 # CT + 2914 92 2 0.060000 24.523000717 65.424003601 70.031997681 0 0 0 # HC + 2915 92 2 0.060000 24.200000763 63.708000183 69.978996277 0 0 0 # HC + 2916 92 2 0.060000 24.243000031 64.541999817 71.513000488 0 0 0 # HC + 2917 92 1 -0.120000 26.180000305 64.205001831 70.650001526 0 0 0 # CT + 2918 92 2 0.060000 26.650999069 64.987998962 71.205001831 0 0 0 # HC + 2919 92 2 0.060000 26.327999115 63.271999359 71.152999878 0 0 0 # HC + 2920 92 1 -0.120000 26.797000885 64.130996704 69.240997314 0 0 0 # CT + 2921 92 2 0.060000 26.649000168 65.064002991 68.737998962 0 0 0 # HC + 2922 92 2 0.060000 26.326000214 63.347000122 68.684997559 0 0 0 # HC + 2923 92 1 -0.120000 28.305999756 63.842998505 69.355003357 0 0 0 # CT + 2924 92 2 0.060000 28.454000473 62.909999847 69.859001160 0 0 0 # HC + 2925 92 2 0.060000 28.777000427 64.627998352 69.911003113 0 0 0 # HC + 2926 92 1 -0.120000 28.923000336 63.770000458 67.945999146 0 0 0 # CT + 2927 92 2 0.060000 28.774999619 64.703002930 67.443000793 0 0 0 # HC + 2928 92 2 0.060000 28.451999664 62.986000061 67.390998840 0 0 0 # HC + 2929 92 1 -0.120000 30.431999207 63.483001709 68.061996460 0 0 0 # CT + 2930 92 2 0.060000 30.579999924 62.549999237 68.564002991 0 0 0 # HC + 2931 92 2 0.060000 30.902000427 64.265998840 68.616996765 0 0 0 # HC + 2932 92 1 -0.120000 31.048999786 63.409999847 66.652000427 0 0 0 # CT + 2933 92 2 0.060000 30.900999069 64.342002869 66.149002075 0 0 0 # HC + 2934 92 2 0.060000 30.577999115 62.625999451 66.097000122 0 0 0 # HC + 2935 92 1 -0.120000 32.557998657 63.122001648 66.766998291 0 0 0 # CT + 2936 92 2 0.060000 32.706001282 62.189998627 67.271003723 0 0 0 # HC + 2937 92 2 0.060000 33.028999329 63.905998230 67.321998596 0 0 0 # HC + 2938 92 1 -0.120000 33.174999237 63.048999786 65.358001709 0 0 0 # CT + 2939 92 2 0.060000 33.027000427 63.981998444 64.855003357 0 0 0 # HC + 2940 92 2 0.060000 32.703998566 62.264999390 64.803001404 0 0 0 # HC + 2941 92 1 -0.180000 34.683998108 62.761001587 65.472999573 0 0 0 # CT + 2942 92 2 0.060000 34.832000732 61.827999115 65.975997925 0 0 0 # HC + 2943 92 2 0.060000 35.154998779 63.546001434 66.027999878 0 0 0 # HC + 2944 92 2 0.060000 35.111999512 62.709999084 64.492996216 0 0 0 # HC + 2945 93 1 -0.180000 31.167999268 29.368000031 28.929000854 0 0 0 # CT + 2946 93 2 0.060000 31.093999863 28.309000015 28.804000854 0 0 0 # HC + 2947 93 2 0.060000 30.250999451 29.829000473 28.627000809 0 0 0 # HC + 2948 93 2 0.060000 31.969999313 29.743000031 28.329000473 0 0 0 # HC + 2949 93 1 -0.120000 31.441999435 29.691999435 30.409999847 0 0 0 # CT + 2950 93 2 0.060000 32.358001709 29.231000900 30.711999893 0 0 0 # HC + 2951 93 2 0.060000 31.517000198 30.752000809 30.535999298 0 0 0 # HC + 2952 93 1 -0.120000 30.287000656 29.152999878 31.274000168 0 0 0 # CT + 2953 93 2 0.060000 30.211999893 28.093000412 31.149000168 0 0 0 # HC + 2954 93 2 0.060000 29.368999481 29.614000320 30.972000122 0 0 0 # HC + 2955 93 1 -0.120000 30.559000015 29.476999283 32.755001068 0 0 0 # CT + 2956 93 2 0.060000 30.634000778 30.537000656 32.881000519 0 0 0 # HC + 2957 93 2 0.060000 31.476999283 29.016000748 33.057998657 0 0 0 # HC + 2958 93 1 -0.120000 29.403999329 28.937999725 33.619998932 0 0 0 # CT + 2959 93 2 0.060000 29.329000473 27.878000259 33.494998932 0 0 0 # HC + 2960 93 2 0.060000 28.486999512 29.399000168 33.318000793 0 0 0 # HC + 2961 93 1 -0.120000 29.677999496 29.261999130 35.099998474 0 0 0 # CT + 2962 93 2 0.060000 29.753000259 30.320999146 35.227001190 0 0 0 # HC + 2963 93 2 0.060000 30.594999313 28.801000595 35.402999878 0 0 0 # HC + 2964 93 1 -0.120000 28.523000717 28.722999573 35.965000153 0 0 0 # CT + 2965 93 2 0.060000 28.447999954 27.663000107 35.840000153 0 0 0 # HC + 2966 93 2 0.060000 27.606000900 29.183000565 35.661998749 0 0 0 # HC + 2967 93 1 -0.120000 28.795999527 29.045999527 37.445999146 0 0 0 # CT + 2968 93 2 0.060000 28.871000290 30.106000900 37.571998596 0 0 0 # HC + 2969 93 2 0.060000 29.712999344 28.584999084 37.748001099 0 0 0 # HC + 2970 93 1 -0.120000 27.641000748 28.506999969 38.310001373 0 0 0 # CT + 2971 93 2 0.060000 27.565999985 27.447000504 38.185001373 0 0 0 # HC + 2972 93 2 0.060000 26.724000931 28.968000412 38.007999420 0 0 0 # HC + 2973 93 1 -0.180000 27.913999557 28.830999374 39.791000366 0 0 0 # CT + 2974 93 2 0.060000 27.989000320 29.891000748 39.916999817 0 0 0 # HC + 2975 93 2 0.060000 28.830999374 28.370000839 40.094001770 0 0 0 # HC + 2976 93 2 0.060000 27.111000061 28.455999374 40.391998291 0 0 0 # HC + 2977 94 1 -0.180000 57.837001801 63.721000671 62.312999725 0 0 0 # CT + 2978 94 2 0.060000 57.037998199 63.321998596 61.724998474 0 0 0 # HC + 2979 94 2 0.060000 57.486000061 63.921001434 63.303001404 0 0 0 # HC + 2980 94 2 0.060000 58.186000824 64.629997253 61.868000031 0 0 0 # HC + 2981 94 1 -0.120000 58.990001678 62.701999664 62.370998383 0 0 0 # CT + 2982 94 2 0.060000 59.340000153 62.502998352 61.380001068 0 0 0 # HC + 2983 94 2 0.060000 59.790000916 63.102001190 62.958000183 0 0 0 # HC + 2984 94 1 -0.120000 58.486999512 61.395000458 63.011001587 0 0 0 # CT + 2985 94 2 0.060000 57.687000275 60.994998932 62.423999786 0 0 0 # HC + 2986 94 2 0.060000 58.137001038 61.595001221 64.002998352 0 0 0 # HC + 2987 94 1 -0.120000 59.639999390 60.375999451 63.070999146 0 0 0 # CT + 2988 94 2 0.060000 60.441001892 60.776000977 63.658000946 0 0 0 # HC + 2989 94 2 0.060000 59.990001678 60.175998688 62.078998566 0 0 0 # HC + 2990 94 1 -0.120000 59.137001038 59.069000244 63.710998535 0 0 0 # CT + 2991 94 2 0.060000 58.338001251 58.667999268 63.124000549 0 0 0 # HC + 2992 94 2 0.060000 58.786998749 59.268001556 64.702003479 0 0 0 # HC + 2993 94 1 -0.120000 60.290000916 58.049999237 63.770000458 0 0 0 # CT + 2994 94 2 0.060000 61.090000153 58.449001312 64.357002258 0 0 0 # HC + 2995 94 2 0.060000 60.640998840 57.849998474 62.778999329 0 0 0 # HC + 2996 94 1 -0.120000 59.786998749 56.742000580 64.410003662 0 0 0 # CT + 2997 94 2 0.060000 58.987998962 56.341999054 63.823001862 0 0 0 # HC + 2998 94 2 0.060000 59.437000275 56.942001343 65.401000977 0 0 0 # HC + 2999 94 1 -0.120000 60.939998627 55.722999573 64.469001770 0 0 0 # CT + 3000 94 2 0.060000 61.741001129 56.123001099 65.055999756 0 0 0 # HC + 3001 94 2 0.060000 61.290000916 55.522998810 63.478000641 0 0 0 # HC + 3002 94 1 -0.120000 60.437000275 54.415000916 65.109001160 0 0 0 # CT + 3003 94 2 0.060000 59.638000488 54.014999390 64.522003174 0 0 0 # HC + 3004 94 2 0.060000 60.087001801 54.616001129 66.100997925 0 0 0 # HC + 3005 94 1 -0.180000 61.590000153 53.395999908 65.168998718 0 0 0 # CT + 3006 94 2 0.060000 62.390998840 53.796001434 65.755996704 0 0 0 # HC + 3007 94 2 0.060000 61.939998627 53.195999146 64.177001953 0 0 0 # HC + 3008 94 2 0.060000 61.241001129 52.487998962 65.612998962 0 0 0 # HC + 3009 95 1 -0.180000 59.411998749 42.499000549 25.827999115 0 0 0 # CT + 3010 95 2 0.060000 59.207000732 43.409999847 25.306999207 0 0 0 # HC + 3011 95 2 0.060000 59.627998352 42.714000702 26.853000641 0 0 0 # HC + 3012 95 2 0.060000 60.254001617 42.013999939 25.379999161 0 0 0 # HC + 3013 95 1 -0.120000 58.183998108 41.573001862 25.745000839 0 0 0 # CT + 3014 95 2 0.060000 57.967998505 41.356998444 24.719999313 0 0 0 # HC + 3015 95 2 0.060000 58.389999390 40.659999847 26.264999390 0 0 0 # HC + 3016 95 1 -0.120000 56.972000122 42.270000458 26.391000748 0 0 0 # CT + 3017 95 2 0.060000 56.765998840 43.180999756 25.871000290 0 0 0 # HC + 3018 95 2 0.060000 57.188999176 42.484001160 27.416999817 0 0 0 # HC + 3019 95 1 -0.120000 55.743999481 41.342998505 26.309999466 0 0 0 # CT + 3020 95 2 0.060000 55.950000763 40.430999756 26.829999924 0 0 0 # HC + 3021 95 2 0.060000 55.527999878 41.129001617 25.283000946 0 0 0 # HC + 3022 95 1 -0.120000 54.532001495 42.040000916 26.954999924 0 0 0 # CT + 3023 95 2 0.060000 54.326000214 42.951999664 26.434999466 0 0 0 # HC + 3024 95 2 0.060000 54.748001099 42.256000519 27.979999542 0 0 0 # HC + 3025 95 1 -0.120000 53.304000854 41.113998413 26.871999741 0 0 0 # CT + 3026 95 2 0.060000 53.508998871 40.201999664 27.392999649 0 0 0 # HC + 3027 95 2 0.060000 53.088001251 40.898998260 25.847000122 0 0 0 # HC + 3028 95 1 -0.120000 52.091999054 41.811000824 27.517999649 0 0 0 # CT + 3029 95 2 0.060000 51.886001587 42.722999573 26.996999741 0 0 0 # HC + 3030 95 2 0.060000 52.307998657 42.026000977 28.542999268 0 0 0 # HC + 3031 95 1 -0.120000 50.863998413 40.884998322 27.434999466 0 0 0 # CT + 3032 95 2 0.060000 51.069000244 39.972999573 27.954999924 0 0 0 # HC + 3033 95 2 0.060000 50.646999359 40.669998169 26.409999847 0 0 0 # HC + 3034 95 1 -0.120000 49.652000427 41.583000183 28.080999374 0 0 0 # CT + 3035 95 2 0.060000 49.444999695 42.493999481 27.561000824 0 0 0 # HC + 3036 95 2 0.060000 49.868000031 41.797000885 29.107000351 0 0 0 # HC + 3037 95 1 -0.180000 48.423000336 40.655998230 27.999000549 0 0 0 # CT + 3038 95 2 0.060000 48.629001617 39.743999481 28.518999100 0 0 0 # HC + 3039 95 2 0.060000 48.207000732 40.442001343 26.972999573 0 0 0 # HC + 3040 95 2 0.060000 47.581001282 41.140998840 28.447999954 0 0 0 # HC + 3041 96 1 -0.180000 19.712999344 67.276000977 52.671001434 0 0 0 # CT + 3042 96 2 0.060000 18.802000046 66.714996338 52.675998688 0 0 0 # HC + 3043 96 2 0.060000 20.354000092 66.922996521 53.451000214 0 0 0 # HC + 3044 96 2 0.060000 19.495000839 68.310997009 52.830001831 0 0 0 # HC + 3045 96 1 -0.120000 20.415000916 67.102996826 51.311000824 0 0 0 # CT + 3046 96 2 0.060000 19.774000168 67.456001282 50.530998230 0 0 0 # HC + 3047 96 2 0.060000 21.326000214 67.665000916 51.305999756 0 0 0 # HC + 3048 96 1 -0.120000 20.729000092 65.612998962 51.083000183 0 0 0 # CT + 3049 96 2 0.060000 19.819000244 65.051002502 51.087001801 0 0 0 # HC + 3050 96 2 0.060000 21.371000290 65.260002136 51.862998962 0 0 0 # HC + 3051 96 1 -0.120000 21.431999207 65.439002991 49.722999573 0 0 0 # CT + 3052 96 2 0.060000 22.343000412 66.000999451 49.717998505 0 0 0 # HC + 3053 96 2 0.060000 20.790000916 65.791999817 48.943000793 0 0 0 # HC + 3054 96 1 -0.120000 21.746999741 63.949001312 49.494998932 0 0 0 # CT + 3055 96 2 0.060000 20.836000443 63.388000488 49.499000549 0 0 0 # HC + 3056 96 2 0.060000 22.388000488 63.596000671 50.275001526 0 0 0 # HC + 3057 96 1 -0.120000 22.448999405 63.776000977 48.134998322 0 0 0 # CT + 3058 96 2 0.060000 23.360000610 64.336997986 48.129001617 0 0 0 # HC + 3059 96 2 0.060000 21.808000565 64.128997803 47.354999542 0 0 0 # HC + 3060 96 1 -0.120000 22.763000488 62.285999298 47.905998230 0 0 0 # CT + 3061 96 2 0.060000 21.853000641 61.724998474 47.910999298 0 0 0 # HC + 3062 96 2 0.060000 23.403999329 61.932998657 48.686000824 0 0 0 # HC + 3063 96 1 -0.120000 23.465000153 62.111999512 46.546001434 0 0 0 # CT + 3064 96 2 0.060000 24.375999451 62.673999786 46.540000916 0 0 0 # HC + 3065 96 2 0.060000 22.823999405 62.465999603 45.765998840 0 0 0 # HC + 3066 96 1 -0.120000 23.780000687 60.622001648 46.317001343 0 0 0 # CT + 3067 96 2 0.060000 22.868999481 60.061000824 46.321998596 0 0 0 # HC + 3068 96 2 0.060000 24.422000885 60.269001007 47.097999573 0 0 0 # HC + 3069 96 1 -0.180000 24.482999802 60.449001312 44.958000183 0 0 0 # CT + 3070 96 2 0.060000 25.393999100 61.011001587 44.951999664 0 0 0 # HC + 3071 96 2 0.060000 23.840999603 60.801998138 44.176998138 0 0 0 # HC + 3072 96 2 0.060000 24.701000214 59.412998199 44.798999786 0 0 0 # HC + 3073 97 1 -0.180000 51.869998932 24.072999954 33.805999756 0 0 0 # CT + 3074 97 2 0.060000 51.646999359 24.666000366 32.944999695 0 0 0 # HC + 3075 97 2 0.060000 51.251998901 23.200000763 33.808998108 0 0 0 # HC + 3076 97 2 0.060000 51.683998108 24.645000458 34.691001892 0 0 0 # HC + 3077 97 1 -0.120000 53.352001190 23.652000427 33.770999908 0 0 0 # CT + 3078 97 2 0.060000 53.970001221 24.524999619 33.768001556 0 0 0 # HC + 3079 97 2 0.060000 53.575000763 23.059999466 34.632999420 0 0 0 # HC + 3080 97 1 -0.120000 53.619998932 22.827999115 32.497001648 0 0 0 # CT + 3081 97 2 0.060000 53.396999359 23.420999527 31.635000229 0 0 0 # HC + 3082 97 2 0.060000 53.000999451 21.954999924 32.500999451 0 0 0 # HC + 3083 97 1 -0.120000 55.101001740 22.406999588 32.460998535 0 0 0 # CT + 3084 97 2 0.060000 55.325000763 21.813999176 33.323001862 0 0 0 # HC + 3085 97 2 0.060000 55.719001770 23.280000687 32.458000183 0 0 0 # HC + 3086 97 1 -0.120000 55.368999481 21.583000183 31.187999725 0 0 0 # CT + 3087 97 2 0.060000 55.145999908 22.174999237 30.326000214 0 0 0 # HC + 3088 97 2 0.060000 54.750000000 20.709999084 31.190999985 0 0 0 # HC + 3089 97 1 -0.120000 56.849998474 21.162000656 31.152000427 0 0 0 # CT + 3090 97 2 0.060000 57.074001312 20.569000244 32.013000488 0 0 0 # HC + 3091 97 2 0.060000 57.467998505 22.034999847 31.149000168 0 0 0 # HC + 3092 97 1 -0.120000 57.118000031 20.337999344 29.878999710 0 0 0 # CT + 3093 97 2 0.060000 56.895000458 20.930999756 29.016000748 0 0 0 # HC + 3094 97 2 0.060000 56.499000549 19.465999603 29.881999969 0 0 0 # HC + 3095 97 1 -0.120000 58.598999023 19.916999817 29.841999054 0 0 0 # CT + 3096 97 2 0.060000 58.823001862 19.325000763 30.704000473 0 0 0 # HC + 3097 97 2 0.060000 59.217998505 20.790000916 29.839000702 0 0 0 # HC + 3098 97 1 -0.120000 58.867000580 19.093000412 28.569000244 0 0 0 # CT + 3099 97 2 0.060000 58.644001007 19.686000824 27.705999374 0 0 0 # HC + 3100 97 2 0.060000 58.248001099 18.219999313 28.572000504 0 0 0 # HC + 3101 97 1 -0.180000 60.347999573 18.672000885 28.531999588 0 0 0 # CT + 3102 97 2 0.060000 60.571998596 18.079000473 29.395000458 0 0 0 # HC + 3103 97 2 0.060000 60.966999054 19.545000076 28.528999329 0 0 0 # HC + 3104 97 2 0.060000 60.534000397 18.099000931 27.648000717 0 0 0 # HC + 3105 98 1 -0.180000 25.809000015 72.030998230 42.188999176 0 0 0 # CT + 3106 98 2 0.060000 25.898000717 71.849998474 41.138999939 0 0 0 # HC + 3107 98 2 0.060000 25.211000443 71.264999390 42.634998322 0 0 0 # HC + 3108 98 2 0.060000 25.347000122 72.983001709 42.348999023 0 0 0 # HC + 3109 98 1 -0.120000 27.208999634 72.027000427 42.831001282 0 0 0 # CT + 3110 98 2 0.060000 27.808000565 72.793998718 42.386001587 0 0 0 # HC + 3111 98 2 0.060000 27.121000290 72.208999634 43.881999969 0 0 0 # HC + 3112 98 1 -0.120000 27.874000549 70.656997681 42.602001190 0 0 0 # CT + 3113 98 2 0.060000 27.964000702 70.474998474 41.551998138 0 0 0 # HC + 3114 98 2 0.060000 27.274999619 69.890998840 43.048000336 0 0 0 # HC + 3115 98 1 -0.120000 29.274000168 70.652000427 43.244998932 0 0 0 # CT + 3116 98 2 0.060000 29.186000824 70.834999084 44.296001434 0 0 0 # HC + 3117 98 2 0.060000 29.874000549 71.418998718 42.798999786 0 0 0 # HC + 3118 98 1 -0.120000 29.940000534 69.281997681 43.014999390 0 0 0 # CT + 3119 98 2 0.060000 30.028999329 69.099998474 41.965000153 0 0 0 # HC + 3120 98 2 0.060000 29.340999603 68.515998840 43.460998535 0 0 0 # HC + 3121 98 1 -0.120000 31.339000702 69.278999329 43.658000946 0 0 0 # CT + 3122 98 2 0.060000 31.250999451 69.459999084 44.708000183 0 0 0 # HC + 3123 98 2 0.060000 31.937999725 70.044998169 43.212001801 0 0 0 # HC + 3124 98 1 -0.120000 32.005001068 67.908996582 43.428001404 0 0 0 # CT + 3125 98 2 0.060000 32.094001770 67.726997375 42.377998352 0 0 0 # HC + 3126 98 2 0.060000 31.406000137 67.141998291 43.873001099 0 0 0 # HC + 3127 98 1 -0.120000 33.404998779 67.903999329 44.069999695 0 0 0 # CT + 3128 98 2 0.060000 33.316001892 68.085998535 45.120998383 0 0 0 # HC + 3129 98 2 0.060000 34.004001617 68.669998169 43.625000000 0 0 0 # HC + 3130 98 1 -0.120000 34.069999695 66.533996582 43.840999603 0 0 0 # CT + 3131 98 2 0.060000 34.159000397 66.351997375 42.790000916 0 0 0 # HC + 3132 98 2 0.060000 33.471000671 65.766998291 44.286998749 0 0 0 # HC + 3133 98 1 -0.180000 35.470001221 66.528999329 44.484001160 0 0 0 # CT + 3134 98 2 0.060000 35.381000519 66.710998535 45.534000397 0 0 0 # HC + 3135 98 2 0.060000 36.069000244 67.295997620 44.036998749 0 0 0 # HC + 3136 98 2 0.060000 35.931999207 65.577003479 44.324001312 0 0 0 # HC + 3137 99 1 -0.180000 53.351001740 34.569000244 72.694999695 0 0 0 # CT + 3138 99 2 0.060000 53.912998199 33.817001343 72.182998657 0 0 0 # HC + 3139 99 2 0.060000 53.965000153 35.431999207 72.848999023 0 0 0 # HC + 3140 99 2 0.060000 53.027000427 34.188999176 73.641998291 0 0 0 # HC + 3141 99 1 -0.120000 52.123001099 34.957000732 71.850997925 0 0 0 # CT + 3142 99 2 0.060000 51.508998871 34.094001770 71.697998047 0 0 0 # HC + 3143 99 2 0.060000 51.558998108 35.708000183 72.363998413 0 0 0 # HC + 3144 99 1 -0.120000 52.589000702 35.504001617 70.488998413 0 0 0 # CT + 3145 99 2 0.060000 53.151000977 34.751998901 69.975997925 0 0 0 # HC + 3146 99 2 0.060000 53.202999115 36.367000580 70.642997742 0 0 0 # HC + 3147 99 1 -0.120000 51.361000061 35.891998291 69.643997192 0 0 0 # CT + 3148 99 2 0.060000 50.798000336 36.644001007 70.156997681 0 0 0 # HC + 3149 99 2 0.060000 50.747001648 35.028999329 69.490997314 0 0 0 # HC + 3150 99 1 -0.120000 51.826999664 36.439998627 68.281997681 0 0 0 # CT + 3151 99 2 0.060000 52.388999939 35.687999725 67.768997192 0 0 0 # HC + 3152 99 2 0.060000 52.441001892 37.301998138 68.435997009 0 0 0 # HC + 3153 99 1 -0.120000 50.597999573 36.826999664 67.438003540 0 0 0 # CT + 3154 99 2 0.060000 50.035999298 37.578998566 67.949996948 0 0 0 # HC + 3155 99 2 0.060000 49.985000610 35.964000702 67.285003662 0 0 0 # HC + 3156 99 1 -0.120000 51.064998627 37.374000549 66.075996399 0 0 0 # CT + 3157 99 2 0.060000 51.626998901 36.622001648 65.563003540 0 0 0 # HC + 3158 99 2 0.060000 51.678001404 38.236000061 66.228996277 0 0 0 # HC + 3159 99 1 -0.120000 49.835998535 37.761001587 65.231002808 0 0 0 # CT + 3160 99 2 0.060000 49.272998810 38.513000488 65.744003296 0 0 0 # HC + 3161 99 2 0.060000 49.222999573 36.898998260 65.078002930 0 0 0 # HC + 3162 99 1 -0.120000 50.303001404 38.308998108 63.868999481 0 0 0 # CT + 3163 99 2 0.060000 50.865001678 37.556999207 63.355998993 0 0 0 # HC + 3164 99 2 0.060000 50.916999817 39.172000885 64.023002625 0 0 0 # HC + 3165 99 1 -0.180000 49.075000763 38.696998596 63.023998260 0 0 0 # CT + 3166 99 2 0.060000 48.511001587 39.449001312 63.536998749 0 0 0 # HC + 3167 99 2 0.060000 48.460998535 37.833999634 62.869998932 0 0 0 # HC + 3168 99 2 0.060000 49.398998260 39.076999664 62.077999115 0 0 0 # HC + 3169 100 1 -0.180000 24.412000656 31.329000473 67.873001099 0 0 0 # CT + 3170 100 2 0.060000 23.995000839 31.610000610 68.816001892 0 0 0 # HC + 3171 100 2 0.060000 23.798000336 30.580999374 67.418998718 0 0 0 # HC + 3172 100 2 0.060000 25.398000717 30.940999985 68.021003723 0 0 0 # HC + 3173 100 1 -0.120000 24.481000900 32.563999176 66.954002380 0 0 0 # CT + 3174 100 2 0.060000 25.094999313 33.312999725 67.408996582 0 0 0 # HC + 3175 100 2 0.060000 24.899999619 32.284000397 66.010002136 0 0 0 # HC + 3176 100 1 -0.120000 23.062000275 33.123001099 66.740997314 0 0 0 # CT + 3177 100 2 0.060000 22.643999100 33.403999329 67.684997559 0 0 0 # HC + 3178 100 2 0.060000 22.447999954 32.374000549 66.286003113 0 0 0 # HC + 3179 100 1 -0.120000 23.129999161 34.358001709 65.821998596 0 0 0 # CT + 3180 100 2 0.060000 23.548000336 34.077999115 64.877998352 0 0 0 # HC + 3181 100 2 0.060000 23.743999481 35.106998444 66.277000427 0 0 0 # HC + 3182 100 1 -0.120000 21.711000443 34.916999817 65.609001160 0 0 0 # CT + 3183 100 2 0.060000 21.291999817 35.198001862 66.552001953 0 0 0 # HC + 3184 100 2 0.060000 21.097000122 34.167999268 65.154998779 0 0 0 # HC + 3185 100 1 -0.120000 21.778999329 36.152000427 64.691001892 0 0 0 # CT + 3186 100 2 0.060000 22.197000504 35.872001648 63.745998383 0 0 0 # HC + 3187 100 2 0.060000 22.393999100 36.900001526 65.144996643 0 0 0 # HC + 3188 100 1 -0.120000 20.360000610 36.710998535 64.476997375 0 0 0 # CT + 3189 100 2 0.060000 19.941999435 36.992000580 65.420997620 0 0 0 # HC + 3190 100 2 0.060000 19.746000290 35.962001801 64.023002625 0 0 0 # HC + 3191 100 1 -0.120000 20.427999496 37.945999146 63.558998108 0 0 0 # CT + 3192 100 2 0.060000 20.847000122 37.666000366 62.615001678 0 0 0 # HC + 3193 100 2 0.060000 21.041999817 38.694999695 64.013000488 0 0 0 # HC + 3194 100 1 -0.120000 19.009000778 38.505001068 63.346000671 0 0 0 # CT + 3195 100 2 0.060000 18.590999603 38.785999298 64.289001465 0 0 0 # HC + 3196 100 2 0.060000 18.395000458 37.756000519 62.890998840 0 0 0 # HC + 3197 100 1 -0.180000 19.076999664 39.740001678 62.425998688 0 0 0 # CT + 3198 100 2 0.060000 19.496000290 39.459999084 61.481998444 0 0 0 # HC + 3199 100 2 0.060000 19.690999985 40.488998413 62.881000519 0 0 0 # HC + 3200 100 2 0.060000 18.090999603 40.127998352 62.277999878 0 0 0 # HC + +Bonds + + 1 1 1 3 + 2 2 1 5 + 3 1 1 2 + 4 1 1 4 + 5 1 5 6 + 6 2 5 8 + 7 1 5 7 + 8 1 8 10 + 9 2 8 11 + 10 1 8 9 + 11 1 11 12 + 12 2 11 14 + 13 1 11 13 + 14 1 14 16 + 15 2 14 17 + 16 1 14 15 + 17 2 17 20 + 18 1 17 18 + 19 1 17 19 + 20 1 20 22 + 21 1 20 21 + 22 2 20 23 + 23 1 23 24 + 24 2 23 26 + 25 1 23 25 + 26 1 26 27 + 27 2 26 29 + 28 1 26 28 + 29 1 29 30 + 30 1 29 32 + 31 1 29 31 + 32 1 33 34 + 33 2 33 37 + 34 1 33 36 + 35 1 33 35 + 36 2 37 40 + 37 1 37 38 + 38 1 37 39 + 39 1 40 41 + 40 2 40 43 + 41 1 40 42 + 42 2 43 46 + 43 1 43 45 + 44 1 43 44 + 45 1 46 47 + 46 2 46 49 + 47 1 46 48 + 48 2 49 52 + 49 1 49 51 + 50 1 49 50 + 51 1 52 53 + 52 2 52 55 + 53 1 52 54 + 54 2 55 58 + 55 1 55 57 + 56 1 55 56 + 57 1 58 59 + 58 2 58 61 + 59 1 58 60 + 60 1 61 64 + 61 1 61 63 + 62 1 61 62 + 63 1 65 68 + 64 1 65 67 + 65 2 65 69 + 66 1 65 66 + 67 1 69 70 + 68 2 69 72 + 69 1 69 71 + 70 1 72 74 + 71 2 72 75 + 72 1 72 73 + 73 1 75 77 + 74 2 75 78 + 75 1 75 76 + 76 2 78 81 + 77 1 78 80 + 78 1 78 79 + 79 2 81 84 + 80 1 81 83 + 81 1 81 82 + 82 1 84 86 + 83 2 84 87 + 84 1 84 85 + 85 1 87 89 + 86 2 87 90 + 87 1 87 88 + 88 1 90 92 + 89 2 90 93 + 90 1 90 91 + 91 1 93 95 + 92 1 93 96 + 93 1 93 94 + 94 1 97 99 + 95 1 97 100 + 96 1 97 98 + 97 2 97 101 + 98 1 101 102 + 99 1 101 103 + 100 2 101 104 + 101 2 104 107 + 102 1 104 105 + 103 1 104 106 + 104 1 107 108 + 105 1 107 109 + 106 2 107 110 + 107 1 110 111 + 108 1 110 112 + 109 2 110 113 + 110 1 113 115 + 111 1 113 114 + 112 2 113 116 + 113 1 116 117 + 114 1 116 118 + 115 2 116 119 + 116 1 119 121 + 117 1 119 120 + 118 2 119 122 + 119 1 122 123 + 120 1 122 124 + 121 2 122 125 + 122 1 125 126 + 123 1 125 128 + 124 1 125 127 + 125 2 129 133 + 126 1 129 132 + 127 1 129 130 + 128 1 129 131 + 129 1 133 135 + 130 1 133 134 + 131 2 133 136 + 132 1 136 138 + 133 1 136 137 + 134 2 136 139 + 135 1 139 141 + 136 1 139 140 + 137 2 139 142 + 138 1 142 143 + 139 1 142 144 + 140 2 142 145 + 141 2 145 148 + 142 1 145 147 + 143 1 145 146 + 144 2 148 151 + 145 1 148 149 + 146 1 148 150 + 147 1 151 152 + 148 1 151 153 + 149 2 151 154 + 150 2 154 157 + 151 1 154 155 + 152 1 154 156 + 153 1 157 160 + 154 1 157 159 + 155 1 157 158 + 156 1 161 164 + 157 2 161 165 + 158 1 161 163 + 159 1 161 162 + 160 1 165 166 + 161 2 165 168 + 162 1 165 167 + 163 1 168 169 + 164 1 168 170 + 165 2 168 171 + 166 2 171 174 + 167 1 171 172 + 168 1 171 173 + 169 1 174 175 + 170 1 174 176 + 171 2 174 177 + 172 1 177 178 + 173 1 177 179 + 174 2 177 180 + 175 1 180 182 + 176 2 180 183 + 177 1 180 181 + 178 2 183 186 + 179 1 183 185 + 180 1 183 184 + 181 1 186 187 + 182 1 186 188 + 183 2 186 189 + 184 1 189 191 + 185 1 189 192 + 186 1 189 190 + 187 1 193 194 + 188 1 193 195 + 189 1 193 196 + 190 2 193 197 + 191 1 197 199 + 192 2 197 200 + 193 1 197 198 + 194 1 200 202 + 195 1 200 201 + 196 2 200 203 + 197 1 203 204 + 198 2 203 206 + 199 1 203 205 + 200 1 206 208 + 201 1 206 207 + 202 2 206 209 + 203 1 209 210 + 204 1 209 211 + 205 2 209 212 + 206 1 212 214 + 207 1 212 213 + 208 2 212 215 + 209 1 215 217 + 210 2 215 218 + 211 1 215 216 + 212 1 218 220 + 213 1 218 219 + 214 2 218 221 + 215 1 221 223 + 216 1 221 224 + 217 1 221 222 + 218 1 225 228 + 219 1 225 226 + 220 1 225 227 + 221 2 225 229 + 222 1 229 230 + 223 2 229 232 + 224 1 229 231 + 225 1 232 233 + 226 2 232 235 + 227 1 232 234 + 228 1 235 236 + 229 2 235 238 + 230 1 235 237 + 231 1 238 240 + 232 1 238 239 + 233 2 238 241 + 234 1 241 243 + 235 2 241 244 + 236 1 241 242 + 237 2 244 247 + 238 1 244 245 + 239 1 244 246 + 240 2 247 250 + 241 1 247 248 + 242 1 247 249 + 243 1 250 251 + 244 1 250 252 + 245 2 250 253 + 246 1 253 254 + 247 1 253 256 + 248 1 253 255 + 249 1 257 260 + 250 2 257 261 + 251 1 257 258 + 252 1 257 259 + 253 1 261 262 + 254 1 261 263 + 255 2 261 264 + 256 1 264 266 + 257 2 264 267 + 258 1 264 265 + 259 2 267 270 + 260 1 267 268 + 261 1 267 269 + 262 1 270 271 + 263 2 270 273 + 264 1 270 272 + 265 1 273 275 + 266 2 273 276 + 267 1 273 274 + 268 1 276 277 + 269 2 276 279 + 270 1 276 278 + 271 2 279 282 + 272 1 279 280 + 273 1 279 281 + 274 1 282 284 + 275 2 282 285 + 276 1 282 283 + 277 1 285 286 + 278 1 285 288 + 279 1 285 287 + 280 1 289 292 + 281 1 289 291 + 282 2 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1 2928 2926 2929 2930 +8091 1 2928 2926 2929 2931 +8092 2 2932 2929 2926 2927 +8093 2 2932 2929 2926 2928 +8094 2 2926 2929 2932 2934 +8095 3 2926 2929 2932 2935 +8096 2 2926 2929 2932 2933 +8097 1 2930 2929 2932 2934 +8098 1 2930 2929 2932 2933 +8099 1 2931 2929 2932 2934 +8100 1 2931 2929 2932 2933 diff --git a/tools/msi2lmp/test/reference/ethane-class1.data b/tools/msi2lmp/test/reference/ethane-class1.data new file mode 100644 index 0000000000..0b2d8a1302 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class1.data @@ -0,0 +1,89 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-class1 + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 0 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + + 0.214545000 10.214545000 xlo xhi + 0.114180000 10.114180000 ylo yhi + -10.000145000 -0.000145000 zlo zhi + +Masses + + 1 12.011150 # c + 2 1.007970 # h + +Pair Coeffs # lj/cut/coul/long + + 1 0.1599999990 3.4745050026 # c + 2 0.0380000011 2.4499714540 # h + +Bond Coeffs # harmonic + + 1 322.7158 1.5260 # c-c + 2 340.6175 1.1050 # c-h + +Angle Coeffs # harmonic + + 1 44.4000 110.0000 # c-c-h + 2 39.5000 106.4000 # h-c-h + +Dihedral Coeffs # harmonic + + 1 0.1581 1 3 # h-c-c-h + +Atoms # full + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 0 0 0 # c + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 0 0 0 # c + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 0 0 0 # h + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 0 0 0 # h + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 0 0 0 # h + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 0 0 0 # h + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 0 0 0 # h + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 0 0 0 # h + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + diff --git a/tools/msi2lmp/test/reference/ethane-class1.data2 b/tools/msi2lmp/test/reference/ethane-class1.data2 new file mode 100644 index 0000000000..da248d621f --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class1.data2 @@ -0,0 +1,97 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 16 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types + +2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi +1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi +-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs # lj/cut/coul/cut + +1 0.16 3.47451 +2 0.038 2.44997 + +Bond Coeffs # harmonic + +1 322.716 1.526 +2 340.618 1.105 + +Angle Coeffs # harmonic + +1 44.4 110 +2 39.5 106.4 + +Dihedral Coeffs # harmonic + +1 0.1581 1 3 + +Atoms # full + +1 1 1 -8.0000000000000002e-02 4.4524466695000546e+00 5.1487002164026885e+00 -5.0006302347485345e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9766896892153030e+00 5.0796889426210985e+00 -4.9996544827175731e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.0938947910110901e+00 6.0620658648029728e+00 -5.5084975543469561e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0131227861508476e+00 4.2799775608175219e+00 -5.5231947126945471e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0519859498275457e+00 5.1583490086462893e+00 -3.9709421079082223e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4161294697399160e+00 5.9524744856787599e+00 -4.4838711524807371e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3353624851758052e+00 4.1701774309268549e+00 -4.4849204427200817e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3767281593794412e+00 5.0620064901038129e+00 -6.0294493123833437e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 diff --git a/tools/msi2lmp/test/reference/ethane-class2a.data b/tools/msi2lmp/test/reference/ethane-class2a.data new file mode 100644 index 0000000000..a3af5b6b44 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2a.data @@ -0,0 +1,141 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-class2a + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 8 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + 2 improper types + + 0.214545000 10.214545000 xlo xhi + 0.114180000 10.114180000 ylo yhi + -10.000145000 -0.000145000 zlo zhi + +Masses + + 1 12.011150 # c4 + 2 1.007970 # h1 + +Pair Coeffs # lj/class2/coul/long + + 1 0.0620000000 3.8540000000 # c4 + 2 0.0230000000 2.8780000000 # h1 + +Bond Coeffs # class2 + + 1 1.5300 299.6700 -501.7700 679.8100 # c4-c4 + 2 1.1010 345.0000 -691.8900 844.6000 # c4-h1 + +Angle Coeffs # class2 + + 1 110.7700 41.4530 -10.6040 5.1290 # c4-c4-h1 + 2 107.6600 39.6410 -12.9210 -2.4318 # h1-c4-h1 + +Dihedral Coeffs # class2 + + 1 -0.1432 0.0000 0.0617 0.0000 -0.1530 0.0000# h1-c4-c4-h1 + +Improper Coeffs # class2 + + 1 0.0000 0.0000 + 2 0.0000 0.0000 + +BondBond Coeffs + + 1 3.3872 1.5300 1.1010 + 2 5.3316 1.1010 1.1010 + +BondAngle Coeffs + + 1 20.7540 11.4210 1.5300 1.1010 + 2 18.1030 18.1030 1.1010 1.1010 + +AngleAngle Coeffs + + 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 + 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 + +AngleAngleTorsion Coeffs + + 1 -12.5640 110.7700 110.7700 + +EndBondTorsion Coeffs + +1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 + +MiddleBondTorsion Coeffs + + 1 -14.2610 -0.5322 -0.4864 1.5300 + +BondBond13 Coeffs + + 1 0.0000 1.1010 1.1010 + +AngleTorsion Coeffs + + 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 + +Atoms # full + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 0 0 0 # c4 + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 0 0 0 # c4 + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 0 0 0 # h1 + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 0 0 0 # h1 + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 0 0 0 # h1 + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 0 0 0 # h1 + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 0 0 0 # h1 + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 0 0 0 # h1 + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + +Impropers + + 1 1 2 1 3 4 + 2 1 2 1 3 5 + 3 1 2 1 4 5 + 4 2 3 1 4 5 + 5 1 1 2 6 7 + 6 1 1 2 6 8 + 7 1 1 2 7 8 + 8 2 6 2 7 8 + diff --git a/tools/msi2lmp/test/reference/ethane-class2a.data2 b/tools/msi2lmp/test/reference/ethane-class2a.data2 new file mode 100644 index 0000000000..895d2de65d --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2a.data2 @@ -0,0 +1,150 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 100 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types +8 impropers +2 improper types + +2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi +1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi +-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs # lj/class2/coul/cut + +1 0.062 3.854 +2 0.023 2.878 + +Bond Coeffs # class2 + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 + +Angle Coeffs # class2 + +1 110.77 41.453 -10.604 5.129 +2 107.66 39.641 -12.921 -2.4318 + +BondBond Coeffs + +1 3.3872 1.53 1.101 +2 5.3316 1.101 1.101 + +BondAngle Coeffs + +1 20.754 11.421 1.53 1.101 +2 18.103 18.103 1.101 1.101 + +Dihedral Coeffs # class2 + +1 -0.1432 0 0.0617 0 -0.153 0 + +AngleAngleTorsion Coeffs + +1 -12.564 110.77 110.77 + +EndBondTorsion Coeffs + +1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 + +MiddleBondTorsion Coeffs + +1 -14.261 -0.5322 -0.4864 1.53 + +BondBond13 Coeffs + +1 0 1.101 1.101 + +AngleTorsion Coeffs + +1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 + +Improper Coeffs # class2 + +1 0 0 +2 0 0 + +AngleAngle Coeffs + +1 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 + +Atoms # full + +1 1 1 -8.0000000000000002e-02 4.4544123665337896e+00 5.1486516372092170e+00 -5.0006962362392784e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9747371453052525e+00 5.0799344018788561e+00 -4.9995040022823884e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.1025609324394567e+00 6.0613274359488347e+00 -5.5070580540513703e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0222670265180884e+00 4.2808733867818995e+00 -5.5237599275364175e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0608188439305533e+00 5.1567248480305103e+00 -3.9719768549622634e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4075897652590026e+00 5.9527908182889586e+00 -4.4851804392097590e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3265284020976820e+00 4.1718477784918555e+00 -4.4843929146465413e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3674455179161704e+00 5.0612896933698677e+00 -6.0285915710719840e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 + +Impropers + +1 1 2 1 3 4 +2 1 2 1 3 5 +3 1 2 1 4 5 +4 2 3 1 4 5 +5 1 1 2 6 7 +6 1 1 2 6 8 +7 1 1 2 7 8 +8 2 6 2 7 8 diff --git a/tools/msi2lmp/test/reference/ethane-class2b.data b/tools/msi2lmp/test/reference/ethane-class2b.data new file mode 100644 index 0000000000..a81f7d136a --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2b.data @@ -0,0 +1,141 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-class2b + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 8 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + 2 improper types + + 0.214545000 10.214545000 xlo xhi + 0.114180000 10.114180000 ylo yhi + -10.000145000 -0.000145000 zlo zhi + +Masses + + 1 12.011150 # c + 2 1.007970 # h + +Pair Coeffs # lj/class2/coul/long + + 1 0.0540000000 4.0100000000 # c + 2 0.0200000000 2.9950000000 # h + +Bond Coeffs # class2 + + 1 1.5300 299.6700 -501.7700 679.8100 # c-c + 2 1.1010 345.0000 -691.8900 844.6000 # c-h + +Angle Coeffs # class2 + + 1 110.7700 41.4530 -10.6040 5.1290 # c-c-h + 2 107.6600 39.6410 -12.9210 -2.4318 # h-c-h + +Dihedral Coeffs # class2 + + 1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# h-c-c-h + +Improper Coeffs # class2 + + 1 0.0000 0.0000 + 2 0.0000 0.0000 + +BondBond Coeffs + + 1 3.3872 1.5300 1.1010 + 2 5.3316 1.1010 1.1010 + +BondAngle Coeffs + + 1 20.7540 11.4210 1.5300 1.1010 + 2 18.1030 18.1030 1.1010 1.1010 + +AngleAngle Coeffs + + 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 + 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 + +AngleAngleTorsion Coeffs + + 1 -12.5640 110.7700 110.7700 + +EndBondTorsion Coeffs + +1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 + +MiddleBondTorsion Coeffs + + 1 -14.2610 -0.5322 -0.4864 1.5300 + +BondBond13 Coeffs + + 1 0.0000 1.1010 1.1010 + +AngleTorsion Coeffs + + 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 + +Atoms # full + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 0 0 0 # c + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 0 0 0 # c + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 0 0 0 # h + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 0 0 0 # h + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 0 0 0 # h + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 0 0 0 # h + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 0 0 0 # h + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 0 0 0 # h + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + +Impropers + + 1 1 2 1 3 4 + 2 1 2 1 3 5 + 3 1 2 1 4 5 + 4 2 3 1 4 5 + 5 1 1 2 6 7 + 6 1 1 2 6 8 + 7 1 1 2 7 8 + 8 2 6 2 7 8 + diff --git a/tools/msi2lmp/test/reference/ethane-class2b.data2 b/tools/msi2lmp/test/reference/ethane-class2b.data2 new file mode 100644 index 0000000000..354ee74aab --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2b.data2 @@ -0,0 +1,150 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 11 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types +8 impropers +2 improper types + +2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi +1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi +-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs # lj/class2/coul/cut + +1 0.054 4.01 +2 0.02 2.995 + +Bond Coeffs # class2 + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 + +Angle Coeffs # class2 + +1 110.77 41.453 -10.604 5.129 +2 107.66 39.641 -12.921 -2.4318 + +BondBond Coeffs + +1 3.3872 1.53 1.101 +2 5.3316 1.101 1.101 + +BondAngle Coeffs + +1 20.754 11.421 1.53 1.101 +2 18.103 18.103 1.101 1.101 + +Dihedral Coeffs # class2 + +1 -0.1432 0 0.0617 0 -0.1083 0 + +AngleAngleTorsion Coeffs + +1 -12.564 110.77 110.77 + +EndBondTorsion Coeffs + +1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 + +MiddleBondTorsion Coeffs + +1 -14.261 -0.5322 -0.4864 1.53 + +BondBond13 Coeffs + +1 0 1.101 1.101 + +AngleTorsion Coeffs + +1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 + +Improper Coeffs # class2 + +1 0 0 +2 0 0 + +AngleAngle Coeffs + +1 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 + +Atoms # full + +1 1 1 -8.0000000000000002e-02 4.4541504448288123e+00 5.1486715981549755e+00 -5.0007109878435214e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9750405660608887e+00 5.0798943241546031e+00 -4.9995076367000628e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.1036706029623886e+00 6.0613108544497596e+00 -5.5071821074104745e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0233947566823307e+00 4.2807839467327344e+00 -5.5237351329632576e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0620677456311283e+00 5.1567196976631307e+00 -3.9718963609010816e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4063899019512558e+00 5.9527037106765199e+00 -4.4851566090466166e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3253329542276440e+00 4.1719698649751500e+00 -4.4844570638742756e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3663130276555524e+00 5.0613860031931273e+00 -6.0285141012607104e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 + +Impropers + +1 1 2 1 3 4 +2 1 2 1 3 5 +3 1 2 1 4 5 +4 2 3 1 4 5 +5 1 1 2 6 7 +6 1 1 2 6 8 +7 1 1 2 7 8 +8 2 6 2 7 8 diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data b/tools/msi2lmp/test/reference/ethane-oplsaa.data new file mode 100644 index 0000000000..2bb629ba09 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data @@ -0,0 +1,89 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-oplsaa + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 0 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + + -5.000000000 5.000000000 xlo xhi + -5.000000000 5.000000000 ylo yhi + -5.000000000 5.000000000 zlo zhi + +Masses + + 1 12.011150 # CT + 2 1.007970 # HC + +Pair Coeffs # lj/cut/coul/long + + 1 0.0659999660 3.5000001502 # CT + 2 0.0300002576 2.4999982005 # HC + +Bond Coeffs # harmonic + + 1 268.0000 1.5290 # CT-CT + 2 340.0000 1.0900 # CT-HC + +Angle Coeffs # harmonic + + 1 37.5000 110.7000 # CT-CT-HC + 2 33.0000 107.8000 # HC-CT-HC + +Dihedral Coeffs # opls + + 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC + +Atoms # full + + 1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1 # CT + 2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0 # CT + 3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1 # HC + 4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1 # HC + 5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0 # HC + 6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0 # HC + 7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0 # HC + 8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1 # HC + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 new file mode 100644 index 0000000000..7932115e6e --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 @@ -0,0 +1,97 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs # lj/cut/coul/cut + +1 0.066 3.5 +2 0.0300003 2.5 + +Bond Coeffs # harmonic + +1 268 1.529 +2 340 1.09 + +Angle Coeffs # harmonic + +1 37.5 110.7 +2 33 107.8 + +Dihedral Coeffs # opls + +1 0 0 0.318 0 + +Atoms # full + +1 1 1 -1.7999999999999999e-01 4.4520961794662339e+00 -4.8331316055118139e+00 4.9921953697666774e+00 0 1 -1 +2 1 1 -1.7999999999999999e-01 -4.0208267456132498e+00 -4.9408970766661060e+00 -4.9962668603193716e+00 1 1 0 +3 1 2 5.9999999999999998e-02 4.1241637410618237e+00 -3.9187715229527775e+00 4.4953501727331462e+00 0 1 -1 +4 1 2 5.9999999999999998e-02 3.9927847754165149e+00 4.3246628372301563e+00 4.4708516600772406e+00 0 0 -1 +5 1 2 5.9999999999999998e-02 4.0591846610420355e+00 -4.8176278098672096e+00 -3.9904372631272924e+00 0 1 0 +6 1 2 5.9999999999999998e-02 -3.5762405194770461e+00 -4.0716394256255244e+00 -4.5137080084717223e+00 1 1 0 +7 1 2 5.9999999999999998e-02 -3.6936651570105905e+00 4.1740778258698201e+00 -4.4511582014826949e+00 1 0 0 +8 1 2 5.9999999999999998e-02 -3.6211369348857190e+00 4.9967667775234554e+00 3.9920131308240276e+00 1 0 -1 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 diff --git a/tools/msi2lmp/test/reference/h2-h2o-class1.data b/tools/msi2lmp/test/reference/h2-h2o-class1.data new file mode 100644 index 0000000000..5f95d27f36 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class1.data @@ -0,0 +1,55 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for h2-h2o-class1 + + 5 atoms + 3 bonds + 1 angles + 0 dihedrals + 0 impropers + + 3 atom types + 2 bond types + 1 angle types + + -0.200000000 9.800000000 xlo xhi + -0.200000000 9.800000000 ylo yhi + 0.500000000 10.500000000 zlo zhi + +Masses + + 1 1.007970 # h + 2 15.999400 # otip + 3 1.007970 # htip + +Pair Coeffs # lj/cut/coul/long + + 1 0.0380000011 2.4499714540 # h + 2 0.1520725945 3.1506561105 # otip + 3 0.0000000000 0.0000000000 # htip + +Bond Coeffs # harmonic + + 1 398.7500 0.7461 # h-h + 2 540.6336 0.9570 # otip-htip + +Angle Coeffs # harmonic + + 1 50.0000 104.5200 # htip-otip-htip + +Atoms # full + + 1 1 1 0.000000 4.600000000 5.000000000 2.500000000 0 0 0 # h + 2 1 1 0.000000 5.400000000 5.000000000 2.500000000 0 0 0 # h + 3 2 2 -0.834000 5.000000000 5.000000000 7.500000000 0 0 0 # otip + 4 2 3 0.417000 4.000000000 5.000000000 7.500000000 0 0 0 # htip + 5 2 3 0.417000 5.000000000 4.000000000 7.500000000 0 0 0 # htip + +Bonds + + 1 1 1 2 + 2 2 3 4 + 3 2 3 5 + +Angles + + 1 1 4 3 5 + diff --git a/tools/msi2lmp/test/reference/h2-h2o-class1.data2 b/tools/msi2lmp/test/reference/h2-h2o-class1.data2 new file mode 100644 index 0000000000..1ff49ccd60 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class1.data2 @@ -0,0 +1,59 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 16 + +5 atoms +3 atom types +3 bonds +2 bond types +1 angles +1 angle types + +-2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi +-2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi +5.0000000000000000e-01 1.0500000000000000e+01 zlo zhi + +Masses + +1 1.00797 +2 15.9994 +3 1.00797 + +Pair Coeffs # lj/cut/coul/cut + +1 0.038 2.44997 +2 0.152073 3.15066 +3 0 0 + +Bond Coeffs # harmonic + +1 398.75 0.7461 +2 540.634 0.957 + +Angle Coeffs # harmonic + +1 50 104.52 + +Atoms # full + +1 1 1 0.0000000000000000e+00 4.6360793448580777e+00 4.9999989751288503e+00 2.5000000000000000e+00 0 0 0 +2 1 1 0.0000000000000000e+00 5.3639187040369425e+00 4.9999989859260383e+00 2.5000000000000000e+00 0 0 0 +3 2 2 -8.3399999999999996e-01 4.9272370060124890e+00 4.9272370489778368e+00 7.5000000000000000e+00 0 0 0 +4 2 3 4.1699999999999998e-01 3.9745202805917161e+00 5.0982446721165102e+00 7.5000000000000000e+00 0 0 0 +5 2 3 4.1699999999999998e-01 5.0982446645007720e+00 3.9745203178507658e+00 7.5000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 3 4 +3 2 3 5 + +Angles + +1 1 4 3 5 diff --git a/tools/msi2lmp/test/reference/h2-h2o-class2b.data b/tools/msi2lmp/test/reference/h2-h2o-class2b.data new file mode 100644 index 0000000000..8ed4790175 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class2b.data @@ -0,0 +1,63 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for h2-h2o-class2b + + 5 atoms + 3 bonds + 1 angles + 0 dihedrals + 0 impropers + + 3 atom types + 2 bond types + 1 angle types + + -0.200000000 9.800000000 xlo xhi + -0.200000000 9.800000000 ylo yhi + -0.500000000 9.500000000 zlo zhi + +Masses + + 1 15.999400 # o* + 2 1.007970 # h* + 3 1.007970 # h + +Pair Coeffs # lj/class2/coul/long + + 1 0.2740000000 3.6080000000 # o* + 2 0.0130000000 1.0980000000 # h* + 3 0.0200000000 2.9950000000 # h + +Bond Coeffs # class2 + + 1 0.9700 563.2800 -1428.2200 1902.1200 # o*-h* + 2 0.7414 414.0000 0.0000 0.0000 # h-h + +Angle Coeffs # class2 + + 1 103.7000 49.8400 -11.6000 -8.0000 # h*-o*-h* + +BondBond Coeffs + + 1 -9.5000 0.9700 0.9700 + +BondAngle Coeffs + + 1 22.3500 22.3500 0.9700 0.9700 + +Atoms # full + + 1 2 1 -0.834000 5.000000000 5.000000000 2.500000000 0 0 0 # o* + 2 2 2 0.417000 4.000000000 5.000000000 2.500000000 0 0 0 # h* + 3 2 2 0.417000 5.000000000 4.000000000 2.500000000 0 0 0 # h* + 4 1 3 0.000000 4.600000000 5.000000000 7.500000000 0 0 0 # h + 5 1 3 0.000000 5.400000000 5.000000000 7.500000000 0 0 0 # h + +Bonds + + 1 1 1 2 + 2 1 1 3 + 3 2 4 5 + +Angles + + 1 1 2 1 3 + diff --git a/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 b/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 new file mode 100644 index 0000000000..76f3c13047 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 @@ -0,0 +1,67 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 16 + +5 atoms +3 atom types +3 bonds +2 bond types +1 angles +1 angle types + +-2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi +-2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi +-5.0000000000000000e-01 9.5000000000000000e+00 zlo zhi + +Masses + +1 15.9994 +2 1.00797 +3 1.00797 + +Pair Coeffs # lj/class2/coul/cut + +1 0.274 3.608 +2 0.013 1.098 +3 0.02 2.995 + +Bond Coeffs # class2 + +1 0.97 563.28 -1428.22 1902.12 +2 0.7414 414 0 0 + +Angle Coeffs # class2 + +1 103.7 49.84 -11.6 -8 + +BondBond Coeffs + +1 -9.5 0.97 0.97 + +BondAngle Coeffs + +1 22.35 22.35 0.97 0.97 + +Atoms # full + +1 2 1 -8.3399999999999996e-01 4.9290882176945097e+00 4.9290882639548759e+00 2.5000000000000000e+00 0 0 0 +2 2 2 4.1699999999999998e-01 3.9735950727002165e+00 5.0973194765083036e+00 2.5000000000000000e+00 0 0 0 +3 2 2 4.1699999999999998e-01 5.0973194689799799e+00 3.9735951232668252e+00 2.5000000000000000e+00 0 0 0 +4 1 3 0.0000000000000000e+00 4.6251317425574490e+00 4.9999985647449563e+00 7.5000000000000000e+00 0 0 0 +5 1 3 0.0000000000000000e+00 5.3748654980678428e+00 4.9999985715250368e+00 7.5000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 1 1 3 +3 2 4 5 + +Angles + +1 1 2 1 3 diff --git a/tools/msi2lmp/test/reference/hap_crystal-class1.data b/tools/msi2lmp/test/reference/hap_crystal-class1.data new file mode 100644 index 0000000000..3a98df0dac --- /dev/null +++ b/tools/msi2lmp/test/reference/hap_crystal-class1.data @@ -0,0 +1,260 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for hap_crystal-class1 + + 88 atoms + 52 bonds + 72 angles + 0 dihedrals + 0 impropers + + 4 atom types + 2 bond types + 1 angle types + + -4.710700000 4.710700000 xlo xhi + -1.262228261 17.580571739 ylo yhi + 0.000000000 6.881400000 zlo zhi + +Masses + + 1 15.999400 # o + 2 40.079800 # ca+ + 3 30.973800 # p + 4 1.007970 # ho + +Pair Coeffs # lj/cut/coul/long + + 1 0.2280000124 2.8597848722 # o + 2 0.1212351659 2.8129529338 # ca+ + 3 0.1999976833 3.7417782334 # p + 4 0.0000000000 0.0000000000 # ho + +Bond Coeffs # harmonic + + 1 245.2000 1.6100 # o-p + 2 493.8480 0.9600 # o-ho + +Angle Coeffs # harmonic + + 1 110.0000 109.5000 # o-p-o + +Atoms # full + + 1 1 1 -0.586700 -1.624219154 8.097696078 1.776747746 0 0 0 # o + 2 1 1 -0.587700 1.502039588 5.454548283 5.208548215 0 0 0 # o + 3 1 1 -0.588000 -3.948264850 9.582203385 1.698707871 1 0 0 # o + 4 1 1 -0.569200 1.017177018 7.836457987 1.655336849 0 0 0 # o + 5 1 1 -0.567800 2.128465751 5.133975314 1.682995589 0 0 0 # o + 6 1 1 -0.568900 -3.906651937 8.881489521 5.078345256 0 0 0 # o + 7 1 1 -0.592600 -0.505405628 6.104981557 0.520103175 0 0 0 # o + 8 1 1 -0.597500 4.368060853 4.686240017 0.509230529 0 0 0 # o + 9 1 1 -0.592600 -3.159612633 6.680696169 3.970761259 0 0 0 # o + 10 1 1 -0.585000 -0.340215093 6.181566449 3.029805285 0 0 0 # o + 11 1 1 -0.576100 4.259096511 4.745758541 3.021092421 0 0 0 # o + 12 1 1 -0.586400 -3.202135223 6.888148742 6.479770697 0 0 0 # o + 13 1 2 1.254900 -2.382573017 9.453046931 0.006968682 0 0 0 # ca+ + 14 1 2 1.254300 -2.325796023 9.576218139 3.428878127 0 0 0 # ca+ + 15 1 2 1.217100 -0.076380180 4.079881499 1.745044087 0 0 0 # ca+ + 16 1 2 1.216100 3.499833731 10.257604097 5.121788234 -1 0 0 # ca+ + 17 1 2 1.216500 -1.211278300 6.053987274 5.191326594 0 0 0 # ca+ + 18 1 3 0.479500 -0.385120417 7.101979887 1.743525377 0 0 0 # p + 19 1 3 0.481000 3.460425980 4.274945926 1.740130960 0 0 0 # p + 20 1 3 0.478800 -3.986908229 7.300465906 5.169344339 0 0 0 # p + 21 1 1 -0.865300 -2.357042876 4.080776384 2.022615052 1 0 0 # o + 22 1 4 0.265700 -2.359364921 4.085255630 2.987706372 1 0 0 # ho + 23 1 1 -0.586700 -3.086480846 0.061475662 5.217447746 1 0 0 # o + 24 1 1 -0.587700 3.208660412 2.704623456 1.767848215 0 0 0 # o + 25 1 1 -0.588000 -0.762435150 14.895311833 5.139407871 -1 0 0 # o + 26 1 1 -0.569200 3.693522982 0.322713752 5.096036849 0 0 0 # o + 27 1 1 -0.567800 2.582234249 3.025196425 5.123695589 0 0 0 # o + 28 1 1 -0.568900 -0.804048063 -0.722317782 1.637645256 1 0 0 # o + 29 1 1 -0.592600 -4.205294372 2.054190182 3.960803175 1 0 0 # o + 30 1 1 -0.597500 0.342639147 3.472931722 3.949930529 0 0 0 # o + 31 1 1 -0.592600 -1.551087367 1.478475570 0.530061259 1 0 0 # o + 32 1 1 -0.585000 -4.370484907 1.977605290 6.470505285 1 0 0 # o + 33 1 1 -0.576100 0.451603489 3.413413198 6.461792421 0 0 0 # o + 34 1 1 -0.586400 -1.508564777 1.271022997 3.039070697 1 0 0 # o + 35 1 2 1.254900 -2.328126983 15.024468286 3.447668682 0 0 0 # ca+ + 36 1 2 1.254300 -2.384903977 14.901297078 6.869578127 0 0 0 # ca+ + 37 1 2 1.217100 -4.634319820 4.079290240 5.185744087 1 0 0 # ca+ + 38 1 2 1.216100 1.210866269 14.219911120 1.681088234 0 0 0 # ca+ + 39 1 2 1.216500 -3.499421700 2.105184465 1.750626594 1 0 0 # ca+ + 40 1 3 0.479500 -4.325579583 1.057191852 5.184225377 1 0 0 # p + 41 1 3 0.481000 1.250274020 3.884225813 5.180830960 0 0 0 # p + 42 1 3 0.478800 -0.723791771 0.858705833 1.728644339 1 0 0 # p + 43 1 1 -0.865300 -2.353657124 4.078395355 5.463315052 0 0 0 # o + 44 1 4 0.265700 -2.351335079 4.073916109 6.428406372 0 0 0 # ho + 45 1 1 -0.586700 1.624219154 8.220647401 5.104652254 0 0 0 # o + 46 1 1 -0.587700 -1.502039588 10.863795195 1.672851785 0 0 0 # o + 47 1 1 -0.588000 3.948264850 6.736140093 5.182692129 -1 0 0 # o + 48 1 1 -0.569200 -1.017177018 8.481885491 5.226063151 0 0 0 # o + 49 1 1 -0.567800 -2.128465751 11.184368164 5.198404411 0 0 0 # o + 50 1 1 -0.568900 3.906651937 7.436853957 1.803054744 0 0 0 # o + 51 1 1 -0.592600 0.505405628 10.213361921 6.361296825 0 0 0 # o + 52 1 1 -0.597500 -4.368060853 11.632103462 6.372169471 0 0 0 # o + 53 1 1 -0.592600 3.159612633 9.637647309 2.910638741 0 0 0 # o + 54 1 1 -0.585000 0.340215093 10.136777029 3.851594715 0 0 0 # o + 55 1 1 -0.576100 -4.259096511 11.572584937 3.860307579 0 0 0 # o + 56 1 1 -0.586400 3.202135223 9.430194736 0.401629303 0 0 0 # o + 57 1 2 1.254900 2.382573017 6.865296547 6.874431318 0 0 0 # ca+ + 58 1 2 1.254300 2.325796023 6.742125339 3.452521873 0 0 0 # ca+ + 59 1 2 1.217100 0.076380180 12.238461979 5.136355913 0 0 0 # ca+ + 60 1 2 1.216100 -3.499833731 6.060739381 1.759611766 1 0 0 # ca+ + 61 1 2 1.216500 1.211278300 10.264356204 1.690073406 0 0 0 # ca+ + 62 1 3 0.479500 0.385120417 9.216363591 5.137874623 0 0 0 # p + 63 1 3 0.481000 -3.460425980 12.043397553 5.141269040 0 0 0 # p + 64 1 3 0.478800 3.986908229 9.017877573 1.712055661 0 0 0 # p + 65 1 1 -0.865300 2.357042876 12.237567095 4.858784948 -1 0 0 # o + 66 1 4 0.265700 2.359364921 12.233087848 3.893693628 -1 0 0 # ho + 67 1 1 -0.586700 3.086480846 16.256867817 1.663952254 -1 0 0 # o + 68 1 1 -0.587700 -3.208660412 13.613720023 5.113551785 0 0 0 # o + 69 1 1 -0.588000 0.762435150 1.423031646 1.741992129 1 0 0 # o + 70 1 1 -0.569200 -3.693522982 15.995629726 1.785363151 0 0 0 # o + 71 1 1 -0.567800 -2.582234249 13.293147054 1.757704411 0 0 0 # o + 72 1 1 -0.568900 0.804048063 17.040661261 5.243754744 -1 0 0 # o + 73 1 1 -0.592600 4.205294372 14.264153297 2.920596825 -1 0 0 # o + 74 1 1 -0.597500 -0.342639147 12.845411756 2.931469471 0 0 0 # o + 75 1 1 -0.592600 1.551087367 14.839867909 6.351338741 -1 0 0 # o + 76 1 1 -0.585000 4.370484907 14.340738188 0.410894715 -1 0 0 # o + 77 1 1 -0.576100 -0.451603489 12.904930280 0.419607579 0 0 0 # o + 78 1 1 -0.586400 1.508564777 15.047320482 3.842329303 -1 0 0 # o + 79 1 2 1.254900 2.328126983 1.293875192 3.433731318 0 0 0 # ca+ + 80 1 2 1.254300 2.384903977 1.417046400 0.011821873 0 0 0 # ca+ + 81 1 2 1.217100 4.634319820 12.239053239 1.695655913 -1 0 0 # ca+ + 82 1 2 1.216100 -1.210866269 2.098432358 5.200311766 0 0 0 # ca+ + 83 1 2 1.216500 3.499421700 14.213159014 5.130773406 -1 0 0 # ca+ + 84 1 3 0.479500 4.325579583 15.261151626 1.697174623 -1 0 0 # p + 85 1 3 0.481000 -1.250274020 12.434117665 1.700569040 0 0 0 # p + 86 1 3 0.478800 0.723791771 15.459637645 5.152755661 -1 0 0 # p + 87 1 1 -0.865300 2.353657124 12.239948123 1.418084948 0 0 0 # o + 88 1 4 0.265700 2.351335079 12.244427370 0.452993628 0 0 0 # ho + +Bonds + + 1 1 1 18 + 2 1 2 41 + 3 1 3 64 + 4 1 4 18 + 5 1 5 19 + 6 1 6 20 + 7 1 7 18 + 8 1 8 19 + 9 1 9 20 + 10 1 10 18 + 11 1 11 19 + 12 1 12 20 + 13 1 24 19 + 14 1 47 20 + 15 2 21 22 + 16 1 23 40 + 17 1 25 86 + 18 1 26 40 + 19 1 27 41 + 20 1 28 42 + 21 1 29 40 + 22 1 30 41 + 23 1 31 42 + 24 1 32 40 + 25 1 33 41 + 26 1 34 42 + 27 1 69 42 + 28 2 43 44 + 29 1 45 62 + 30 1 46 85 + 31 1 48 62 + 32 1 49 63 + 33 1 50 64 + 34 1 51 62 + 35 1 52 63 + 36 1 53 64 + 37 1 54 62 + 38 1 55 63 + 39 1 56 64 + 40 1 68 63 + 41 2 65 66 + 42 1 67 84 + 43 1 70 84 + 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+1,328 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for hap_crystal-class2b + + 88 atoms + 52 bonds + 72 angles + 0 dihedrals + 48 impropers + + 4 atom types + 2 bond types + 1 angle types + 1 improper types + + -4.710700000 4.710700000 xlo xhi + -1.262228261 17.580571739 ylo yhi + 0.000000000 6.881400000 zlo zhi + +Masses + + 1 15.999400 # o + 2 40.080000 # ca+ + 3 30.973800 # p + 4 1.007970 # ho + +Pair Coeffs # lj/class2/coul/long + + 1 0.2400000000 3.5350000000 # o + 2 0.3015000000 3.9800000000 # ca+ + 3 0.2150000000 4.2950000000 # p + 4 0.0130000000 1.0980000000 # ho + +Bond Coeffs # class2 + + 1 1.6100 245.2000 0.0000 0.0000 # o-p + 2 0.9650 532.5062 -1282.9050 2004.7658 # o-ho + +Angle Coeffs # class2 + + 1 109.0000 45.0000 0.0000 0.0000 # o-p-o + +Improper Coeffs # class2 + + 1 0.0000 0.0000 + +BondBond Coeffs + + 1 0.0000 1.6100 1.6100 + +BondAngle Coeffs + + 1 0.0000 0.0000 1.6100 1.6100 + +AngleAngle Coeffs + + 1 0.0000 0.0000 0.0000 109.0000 109.0000 109.0000 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27 33 + 21 1 34 42 69 28 + 22 1 34 42 69 31 + 23 1 34 42 28 31 + 24 1 69 42 28 31 + 25 1 48 62 51 45 + 26 1 48 62 51 54 + 27 1 48 62 45 54 + 28 1 51 62 45 54 + 29 1 52 63 68 49 + 30 1 52 63 68 55 + 31 1 52 63 49 55 + 32 1 68 63 49 55 + 33 1 56 64 3 50 + 34 1 56 64 3 53 + 35 1 56 64 50 53 + 36 1 3 64 50 53 + 37 1 70 84 73 67 + 38 1 70 84 73 76 + 39 1 70 84 67 76 + 40 1 73 84 67 76 + 41 1 74 85 46 71 + 42 1 74 85 46 77 + 43 1 74 85 71 77 + 44 1 46 85 71 77 + 45 1 78 86 25 72 + 46 1 78 86 25 75 + 47 1 78 86 72 75 + 48 1 25 86 72 75 + diff --git a/tools/msi2lmp/test/reference/hap_crystal-class2b.data2 b/tools/msi2lmp/test/reference/hap_crystal-class2b.data2 new file mode 100644 index 0000000000..80561d272a --- /dev/null +++ b/tools/msi2lmp/test/reference/hap_crystal-class2b.data2 @@ -0,0 +1,416 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 43 + +88 atoms +4 atom types +52 bonds +2 bond types +72 angles +1 angle types +48 impropers +1 improper types + 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85 71 77 +44 1 46 85 71 77 +45 1 78 86 25 72 +46 1 78 86 25 75 +47 1 78 86 72 75 +48 1 25 86 72 75 diff --git a/tools/msi2lmp/test/reference/hydrogen-class1.data b/tools/msi2lmp/test/reference/hydrogen-class1.data new file mode 100644 index 0000000000..d03ddc85bc --- /dev/null +++ b/tools/msi2lmp/test/reference/hydrogen-class1.data @@ -0,0 +1,36 @@ +LAMMPS data file from msi2lmp v3.8 for hydrogen-class1 + + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 1 bond types + + 0.000000000 10.000000000 xlo xhi + 0.000000000 10.000000000 ylo yhi + 0.000000000 10.000000000 zlo zhi + +Masses + + 1 1.007970 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + +Bond Coeffs + + 1 398.7500 0.7461 + +Atoms + + 1 1 1 0.000000 4.600000000 5.000000000 5.000000000 + 2 1 1 0.000000 5.400000000 5.000000000 5.000000000 + +Bonds + + 1 1 1 2 + diff --git a/tools/msi2lmp/test/reference/hydrogen-class1.data2 b/tools/msi2lmp/test/reference/hydrogen-class1.data2 new file mode 100644 index 0000000000..986762b9c2 --- /dev/null +++ b/tools/msi2lmp/test/reference/hydrogen-class1.data2 @@ -0,0 +1,36 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 5 + +2 atoms +1 atom types +1 bonds +1 bond types + +0.0000000000000000e+00 1.0000000000000000e+01 xlo xhi +0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi + +Masses + +1 1.00797 + +Pair Coeffs + +1 0.038 2.44997 + +Bond Coeffs + +1 398.75 0.7461 + +Atoms + +1 1 1 0.0000000000000000e+00 4.6269506823868030e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0 +2 1 1 0.0000000000000000e+00 5.3730493176131970e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/tools/msi2lmp/test/reference/hydrogen-class2a.data b/tools/msi2lmp/test/reference/hydrogen-class2a.data new file mode 100644 index 0000000000..0f25a1f515 --- /dev/null +++ b/tools/msi2lmp/test/reference/hydrogen-class2a.data @@ -0,0 +1,36 @@ +LAMMPS data file from msi2lmp v3.8 for hydrogen-class2a + + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 1 bond types + + 0.000000000 10.000000000 xlo xhi + 0.000000000 10.000000000 ylo yhi + 0.000000000 10.000000000 zlo zhi + +Masses + + 1 1.007970 + +Pair Coeffs + + 1 0.0216000000 1.4210000000 + +Bond Coeffs + + 1 0.7412 414.2185 -805.6549 914.1296 + +Atoms + + 1 1 1 0.000000 4.600000000 5.000000000 5.000000000 + 2 1 1 0.000000 5.400000000 5.000000000 5.000000000 + +Bonds + + 1 1 1 2 + diff --git a/tools/msi2lmp/test/reference/hydrogen-class2a.data2 b/tools/msi2lmp/test/reference/hydrogen-class2a.data2 new file mode 100644 index 0000000000..27579b3b59 --- /dev/null +++ b/tools/msi2lmp/test/reference/hydrogen-class2a.data2 @@ -0,0 +1,36 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 7 + +2 atoms +1 atom types +1 bonds +1 bond types + +0.0000000000000000e+00 1.0000000000000000e+01 xlo xhi +0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi + +Masses + +1 1.00797 + +Pair Coeffs + +1 0.0216 1.421 + +Bond Coeffs + +1 0.7412 414.219 -805.655 914.13 + +Atoms + +1 1 1 0.0000000000000000e+00 4.6293989552979129e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0 +2 1 1 0.0000000000000000e+00 5.3706010447020871e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/tools/msi2lmp/test/reference/naphthalene-class1.data b/tools/msi2lmp/test/reference/naphthalene-class1.data new file mode 100644 index 0000000000..b3c1d7fff8 --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class1.data @@ -0,0 +1,185 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class1 + + 18 atoms + 19 bonds + 30 angles + 44 dihedrals + 10 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 2 improper types + + 0.064669444 20.064669444 xlo xhi + -20.061369444 -0.061369444 ylo yhi + -20.006684444 -0.006684444 zlo zhi + +Masses + + 1 1.007970 # h + 2 12.011150 # cp + +Pair Coeffs # lj/cut/coul/long + + 1 0.0380000011 2.4499714540 # h + 2 0.1479999981 3.6170487995 # cp + +Bond Coeffs # harmonic + + 1 363.4164 1.0800 # h-cp + 2 480.0000 1.3400 # cp-cp + +Angle Coeffs # harmonic + + 1 37.0000 120.0000 # h-cp-cp + 2 90.0000 120.0000 # cp-cp-cp + +Dihedral Coeffs # harmonic + + 1 3.0000 -1 2 # h-cp-cp-cp + 2 3.0000 -1 2 # h-cp-cp-h + 3 3.0000 -1 2 # cp-cp-cp-cp + +Improper Coeffs # cvff + + 1 0.3700 -1 2 # h-cp-cp-cp + 2 0.3700 -1 2 # cp-cp-cp-cp + +Atoms # full + + 1 1 1 0.132000 6.500000000 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b/tools/msi2lmp/test/reference/naphthalene-class1.data2 @@ -0,0 +1,204 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 15 + +18 atoms +2 atom types +19 bonds +2 bond types +30 angles +2 angle types +44 dihedrals +3 dihedral types +10 impropers +2 improper types + +6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi +-2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi +-2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi + +Masses + +1 1.00797 +2 12.0112 + +Pair Coeffs # lj/cut/coul/cut + +1 0.038 2.44997 +2 0.148 3.61705 + +Bond Coeffs # harmonic + +1 363.416 1.08 +2 480 1.34 + +Angle Coeffs # harmonic + +1 37 120 +2 90 120 + +Dihedral Coeffs # harmonic + +1 3 -1 2 +2 3 -1 2 +3 3 -1 2 + +Improper Coeffs # cvff + +1 0.37 -1 2 +2 0.37 -1 2 + +Atoms # full + +18 1 1 1.3100000000000001e-01 9.9618951061052083e+00 -1.2757510840317650e+01 -1.0009363546664854e+01 0 0 0 +12 1 2 -1.2700000000000000e-01 1.2434163464289064e+01 -1.0619224947056749e+01 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0.0000000000000000e+00 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 18 14 +2 2 12 13 +3 2 13 14 +4 1 16 12 +5 1 17 13 +6 2 11 12 +7 1 15 11 +8 2 6 7 +9 2 6 14 +10 1 10 7 +11 1 1 2 +12 2 2 3 +13 2 2 7 +14 2 3 4 +15 2 4 5 +16 1 8 3 +17 2 5 6 +18 2 5 11 +19 1 9 4 + +Angles + +1 2 11 12 13 +2 1 16 12 11 +3 1 16 12 13 +4 2 12 13 14 +5 1 17 13 12 +6 1 17 13 14 +7 2 6 14 13 +8 1 18 14 6 +9 1 18 14 13 +10 2 5 11 12 +11 1 15 11 5 +12 1 15 11 12 +13 2 5 6 7 +14 2 5 6 14 +15 2 7 6 14 +16 2 2 7 6 +17 1 10 7 2 +18 1 10 7 6 +19 1 1 2 3 +20 1 1 2 7 +21 2 3 2 7 +22 2 2 3 4 +23 1 8 3 2 +24 1 8 3 4 +25 2 3 4 5 +26 1 9 4 3 +27 1 9 4 5 +28 2 4 5 6 +29 2 4 5 11 +30 2 6 5 11 + +Dihedrals + +1 1 16 12 11 5 +2 3 11 12 13 14 +3 1 16 12 13 14 +4 2 16 12 13 17 +5 1 17 13 12 11 +6 3 12 13 14 6 +7 1 17 13 14 6 +8 2 17 13 14 18 +9 1 18 14 6 5 +10 1 18 14 6 7 +11 1 18 14 13 12 +12 1 15 11 5 4 +13 1 15 11 5 6 +14 3 5 11 12 13 +15 1 15 11 12 13 +16 2 15 11 12 16 +17 3 5 6 7 2 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types + 2 angle types + 3 dihedral types + 2 improper types + + 0.064669444 20.064669444 xlo xhi + -20.061369444 -0.061369444 ylo yhi + -20.006684444 -0.006684444 zlo zhi + +Masses + + 1 1.007970 # h1 + 2 12.011150 # c3a + +Pair Coeffs # lj/class2/coul/long + + 1 0.0230000000 2.8780000000 # h1 + 2 0.0680000000 3.9150000000 # c3a + +Bond Coeffs # class2 + + 1 1.0982 372.8251 -803.4526 894.3173 # h1-c3a + 2 1.4170 470.8361 -627.6179 1327.6345 # c3a-c3a + +Angle Coeffs # class2 + + 1 117.9400 35.1558 -12.4682 0.0000 # h1-c3a-c3a + 2 118.9000 61.0226 -34.9931 0.0000 # c3a-c3a-c3a + +Dihedral Coeffs # class2 + + 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# h1-c3a-c3a-c3a + 2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000# h1-c3a-c3a-h1 + 3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000# c3a-c3a-c3a-c3a + +Improper Coeffs # class2 + + 1 4.8912 0.0000 # h1-c3a-c3a-c3a + 2 7.1794 0.0000 # c3a-c3a-c3a-c3a + +BondBond Coeffs + + 1 1.0795 1.0982 1.4170 + 2 68.2856 1.4170 1.4170 + +BondAngle Coeffs + + 1 24.2183 20.0033 1.0982 1.4170 + 2 28.8708 28.8708 1.4170 1.4170 + +AngleAngle Coeffs + + 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400 + 2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 + +AngleAngleTorsion Coeffs + + 1 -4.8141 117.9400 118.9000 + 2 0.3598 117.9400 117.9400 + 3 0.0000 118.9000 118.9000 + +EndBondTorsion Coeffs + +1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170 +2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 +3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 + +MiddleBondTorsion Coeffs + + 1 0.0000 -1.1521 0.0000 1.4170 + 2 0.0000 4.8228 0.0000 1.4170 + 3 27.5989 -2.3120 0.0000 1.4170 + +BondBond13 Coeffs + + 1 0.0000 1.0982 1.4170 + 2 0.0000 1.0982 1.0982 + 3 0.0000 1.4170 1.4170 + +AngleTorsion Coeffs + + 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000 + 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 + 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 + +Atoms # full + + 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h1 + 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # c3a + 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # c3a + 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # c3a + 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # c3a + 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # c3a + 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # c3a + 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h1 + 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h1 + 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h1 + 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # c3a + 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # c3a + 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # c3a + 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # c3a + 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h1 + 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h1 + 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h1 + 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h1 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 8 3 + 6 2 4 5 + 7 1 9 4 + 8 2 5 6 + 9 2 5 11 + 10 2 6 7 + 11 2 6 14 + 12 1 10 7 + 13 2 11 12 + 14 1 15 11 + 15 2 12 13 + 16 1 16 12 + 17 2 13 14 + 18 1 17 13 + 19 1 18 14 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 8 3 2 + 6 1 8 3 4 + 7 2 3 4 5 + 8 1 9 4 3 + 9 1 9 4 5 + 10 2 4 5 6 + 11 2 4 5 11 + 12 2 6 5 11 + 13 2 5 6 7 + 14 2 5 6 14 + 15 2 7 6 14 + 16 2 2 7 6 + 17 1 10 7 2 + 18 1 10 7 6 + 19 2 5 11 12 + 20 1 15 11 5 + 21 1 15 11 12 + 22 2 11 12 13 + 23 1 16 12 11 + 24 1 16 12 13 + 25 2 12 13 14 + 26 1 17 13 12 + 27 1 17 13 14 + 28 2 6 14 13 + 29 1 18 14 6 + 30 1 18 14 13 + +Dihedrals + + 1 1 1 2 3 4 + 2 2 1 2 3 8 + 3 3 7 2 3 4 + 4 1 8 3 2 7 + 5 1 1 2 7 6 + 6 2 1 2 7 10 + 7 3 3 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b/tools/msi2lmp/test/reference/naphthalene-class2a.data2 @@ -0,0 +1,249 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 100 + +18 atoms +2 atom types +19 bonds +2 bond types +30 angles +2 angle types +44 dihedrals +3 dihedral types +10 impropers +2 improper types + +6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi +-2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi +-2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi + +Masses + +1 1.00797 +2 12.0112 + +Pair Coeffs # lj/class2/coul/cut + +1 0.023 2.878 +2 0.068 3.915 + +Bond Coeffs # class2 + +1 1.0982 372.825 -803.453 894.317 +2 1.417 470.836 -627.618 1327.63 + +Angle Coeffs # class2 + +1 117.94 35.1558 -12.4682 0 +2 118.9 61.0226 -34.9931 0 + +BondBond Coeffs + +1 1.0795 1.0982 1.417 +2 68.2856 1.417 1.417 + +BondAngle Coeffs + +1 24.2183 20.0033 1.0982 1.417 +2 28.8708 28.8708 1.417 1.417 + +Dihedral Coeffs # class2 + +1 0 0 3.9661 0 0 0 +2 0 0 2.35 0 0 0 +3 8.3667 0 1.2 0 0 0 + 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12.011150 # c' + 4 15.999400 # o' + 5 1.007970 # h + 6 1.007970 # hn + 7 15.999400 # o- + 8 14.006700 # n4 + +Pair Coeffs # lj/cut/coul/long + + 1 0.0389999952 3.8754094636 # c2 + 2 0.1669999743 3.5012320066 # n + 3 0.1479999981 3.6170487995 # c' + 4 0.2280000124 2.8597848722 # o' + 5 0.0380000011 2.4499714540 # h + 6 0.0000000000 0.0000000000 # hn + 7 0.2280000124 2.8597848722 # o- + 8 0.1669999743 3.5012320066 # n4 + +Bond Coeffs # harmonic + + 1 322.7158 1.5260 # c2-c2 + 2 340.6175 1.1050 # c2-h + 3 356.5988 1.4700 # c2-n4 + 4 377.5752 1.4600 # c2-n + 5 388.0000 1.3200 # n-c' + 6 483.4512 1.0260 # n-hn + 7 615.3220 1.2300 # c'-o' + 8 283.0924 1.5200 # c2-c' + 9 540.0000 1.2500 # c'-o- + 10 457.4592 1.0260 # hn-n4 + +Angle Coeffs # harmonic + + 1 44.4000 110.0000 # c2-c2-h + 2 50.0000 109.5000 # c2-c2-n4 + 3 39.5000 106.4000 # h-c2-h + 4 57.3000 109.5000 # h-c2-n4 + 5 46.6000 110.5000 # c2-c2-c2 + 6 50.0000 109.5000 # c2-c2-n + 7 51.5000 109.5000 # n-c2-h + 8 111.0000 118.0000 # c2-n-c' + 9 35.0000 122.0000 # c2-n-hn + 10 37.5000 115.0000 # c'-n-hn + 11 68.0000 120.0000 # n-c'-o' + 12 53.5000 114.1000 # c2-c'-n + 13 68.0000 120.0000 # c2-c'-o' + 14 46.6000 110.5000 # c2-c2-c' + 15 45.0000 109.5000 # c'-c2-h + 16 68.0000 120.0000 # c2-c'-o- + 17 145.0000 123.0000 # o--c'-o- + 18 41.6000 110.0000 # c2-n4-hn + 19 36.0000 105.5000 # hn-n4-hn + +Dihedral Coeffs # harmonic + + 1 0.1581 1 3 # c2-c2-c2-h + 2 0.1581 1 3 # h-c2-c2-h + 3 0.1581 1 3 # c2-c2-c2-n4 + 4 0.1581 1 3 # h-c2-c2-n4 + 5 0.0889 1 3 # c2-c2-n4-hn + 6 0.0889 1 3 # h-c2-n4-hn + 7 0.1581 1 3 # c2-c2-c2-c2 + 8 0.1581 1 3 # c2-c2-c2-n + 9 0.1581 1 3 # n-c2-c2-h + 10 0.0000 1 0 # c2-c2-n-c' + 11 0.0000 1 0 # c2-c2-n-hn + 12 0.0000 1 0 # h-c2-n-c' + 13 0.0000 1 0 # h-c2-n-hn + 14 3.8000 -1 2 # c2-n-c'-o' + 15 3.2000 -1 2 # c2-n-c'-c2 + 16 1.8000 -1 2 # hn-n-c'-o' + 17 1.2000 -1 2 # hn-n-c'-c2 + 18 0.0000 1 0 # c2-c2-c'-n + 19 0.0000 1 0 # h-c2-c'-n + 20 0.0000 1 0 # c2-c2-c'-o' + 21 0.0000 1 0 # h-c2-c'-o' 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-6.480008125 2.846019268 ylo yhi + -3.215474367 1.416701555 zlo zhi + +Masses + + 1 14.006700 # n+ + 2 1.007970 # h+ + 3 12.011150 # c + 4 1.007970 # h + 5 12.011150 # c- + 6 15.999400 # o- + 7 12.011150 # cp + +Pair Coeffs # lj/cut/coul/long + + 1 0.1669999743 3.5012320066 # n+ + 2 0.0000000000 0.0000000000 # h+ + 3 0.1599999990 3.4745050026 # c + 4 0.0380000011 2.4499714540 # h + 5 0.1479999981 3.6170487995 # c- + 6 0.2280000124 2.8597848722 # o- + 7 0.1479999981 3.6170487995 # cp + +Bond Coeffs # harmonic + + 1 356.5988 1.4700 # n+-c + 2 457.4592 1.0260 # n+-h+ + 3 340.6175 1.1050 # c-h + 4 283.0924 1.5200 # c-c- + 5 322.7158 1.5260 # c-c + 6 540.0000 1.2500 # c--o- + 7 283.0924 1.5100 # c-cp + 8 480.0000 1.3400 # cp-cp + 9 363.4164 1.0800 # h-cp + +Angle Coeffs # harmonic + + 1 41.6000 110.0000 # h+-n+-c + 2 36.0000 105.5000 # h+-n+-h+ + 3 57.3000 109.5000 # n+-c-h + 4 50.0000 109.5000 # n+-c-c- + 5 50.0000 109.5000 # n+-c-c + 6 45.0000 109.5000 # h-c-c- + 7 44.4000 110.0000 # c-c-h + 8 46.6000 110.5000 # c-c-c- + 9 68.0000 120.0000 # c-c--o- + 10 145.0000 123.0000 # o--c--o- + 11 46.6000 110.5000 # c-c-cp + 12 39.5000 106.4000 # h-c-h + 13 44.4000 110.0000 # h-c-cp + 14 44.2000 120.0000 # c-cp-cp + 15 90.0000 120.0000 # cp-cp-cp + 16 37.0000 120.0000 # h-cp-cp + +Dihedral Coeffs # harmonic + + 1 0.0889 1 3 # h+-n+-c-h + 2 0.0889 1 3 # h+-n+-c-c- + 3 0.0889 1 3 # h+-n+-c-c + 4 0.0000 1 0 # n+-c-c--o- + 5 0.0000 1 0 # h-c-c--o- + 6 0.0000 1 0 # c-c-c--o- + 7 0.1581 1 3 # n+-c-c-h + 8 0.1581 1 3 # n+-c-c-cp + 9 0.1581 1 3 # h-c-c-h + 10 0.1581 1 3 # h-c-c-cp + 11 0.1581 1 3 # h-c-c-c- + 12 0.1581 1 3 # c--c-c-cp + 13 0.0000 1 2 # c-c-cp-cp + 14 0.0000 1 2 # h-c-cp-cp + 15 3.0000 -1 2 # c-cp-cp-h + 16 3.0000 -1 2 # c-cp-cp-cp + 17 3.0000 -1 2 # h-cp-cp-cp + 18 3.0000 -1 2 # cp-cp-cp-cp + 19 3.0000 -1 2 # h-cp-cp-h + +Improper Coeffs # cvff + + 1 11.6000 -1 2 # c-c--o--o- + 2 0.3700 -1 2 # c-cp-cp-cp + 3 0.3700 -1 2 # h-cp-cp-cp + +Atoms # full + + 1 1 1 -0.045000 0.109592088 -0.199880913 0.000000478 0 0 0 # n+ + 2 1 2 0.280000 -0.124733858 -1.202872038 -0.000001981 0 0 0 # h+ + 3 1 2 0.280000 -0.285811990 0.244572327 0.840843439 0 0 0 # h+ + 4 1 2 0.280000 -0.285812497 0.244576558 -0.840839982 0 0 0 # h+ + 5 1 3 -0.078000 1.560634732 -0.038402185 0.000000465 0 0 0 # c + 6 1 4 0.053000 1.972637177 -0.500293911 0.916701555 0 0 0 # h + 7 1 5 0.297400 1.942531705 1.422506809 0.000000450 0 0 0 # c- + 8 1 6 -0.533700 3.187694550 1.672445178 0.000000438 0 0 0 # o- + 9 1 6 -0.533700 1.070737839 2.346019268 0.000000449 0 0 0 # o- + 10 1 3 -0.106000 2.174581766 -0.718786478 -1.261021852 0 0 0 # c + 11 1 4 0.053000 1.839982390 -0.182426706 -2.172762394 0 0 0 # h + 12 1 4 0.053000 3.272250891 -0.569177628 -1.261509657 0 0 0 # h + 13 1 7 0.000000 1.889680982 -2.218492746 -1.435816169 0 0 0 # cp + 14 1 7 -0.130530 0.737977445 -2.629161119 -2.116767168 0 0 0 # cp + 15 1 4 0.130530 0.061427273 -1.894254208 -2.533302307 0 0 0 # h + 16 1 7 -0.130530 0.424228579 -3.980331659 -2.214080095 0 0 0 # cp + 17 1 4 0.130530 -0.483345032 -4.285143852 -2.715474367 0 0 0 # h + 18 1 7 -0.130530 1.268485427 -4.931880474 -1.646431088 0 0 0 # cp + 19 1 4 0.130530 1.020345688 -5.980008125 -1.718327641 0 0 0 # h + 20 1 7 -0.130530 2.423752546 -4.531005859 -0.977356374 0 0 0 # cp + 21 1 4 0.130530 3.074717045 -5.268786907 -0.531340718 0 0 0 # h + 22 1 7 -0.130530 2.733307123 -3.177516222 -0.869901538 0 0 0 # cp + 23 1 4 0.130530 3.619415522 -2.873045444 -0.331384182 0 0 0 # h + +Bonds + + 1 1 1 5 + 2 2 1 2 + 3 2 1 3 + 4 2 1 4 + 5 3 5 6 + 6 4 5 7 + 7 5 5 10 + 8 6 7 9 + 9 6 7 8 + 10 3 10 11 + 11 3 10 12 + 12 7 10 13 + 13 8 13 14 + 14 8 13 22 + 15 9 15 14 + 16 8 14 16 + 17 9 17 16 + 18 8 16 18 + 19 9 19 18 + 20 8 18 20 + 21 9 21 20 + 22 8 20 22 + 23 9 23 22 + +Angles + + 1 1 2 1 5 + 2 1 3 1 5 + 3 1 4 1 5 + 4 2 2 1 3 + 5 2 2 1 4 + 6 2 3 1 4 + 7 3 1 5 6 + 8 4 1 5 7 + 9 5 1 5 10 + 10 6 6 5 7 + 11 7 10 5 6 + 12 8 10 5 7 + 13 9 5 7 9 + 14 9 5 7 8 + 15 10 9 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16 17 16 14 +29 15 14 16 18 +30 16 17 16 18 +31 16 19 18 16 +32 15 16 18 20 +33 16 19 18 20 +34 16 21 20 18 +35 15 18 20 22 +36 16 21 20 22 +37 16 23 22 20 +38 15 20 22 13 +39 16 23 22 13 + +Dihedrals + +1 1 2 1 5 6 +2 2 2 1 5 7 +3 3 2 1 5 10 +4 1 3 1 5 6 +5 2 3 1 5 7 +6 3 3 1 5 10 +7 1 4 1 5 6 +8 2 4 1 5 7 +9 3 4 1 5 10 +10 4 1 5 7 9 +11 4 1 5 7 8 +12 5 6 5 7 9 +13 5 6 5 7 8 +14 6 10 5 7 9 +15 6 10 5 7 8 +16 7 1 5 10 11 +17 7 1 5 10 12 +18 8 1 5 10 13 +19 9 6 5 10 11 +20 9 6 5 10 12 +21 10 6 5 10 13 +22 12 7 5 10 13 +23 11 11 10 5 7 +24 11 12 10 5 7 +25 13 5 10 13 14 +26 13 5 10 13 22 +27 14 11 10 13 14 +28 14 11 10 13 22 +29 14 12 10 13 14 +30 14 12 10 13 22 +31 15 10 13 14 15 +32 16 10 13 14 16 +33 18 22 13 14 16 +34 16 10 13 22 20 +35 15 10 13 22 23 +36 18 14 13 22 20 +37 17 15 14 13 22 +38 18 13 14 16 18 +39 19 15 14 16 17 +40 17 15 14 16 18 +41 17 17 16 14 13 +42 18 14 16 18 20 +43 19 17 16 18 19 +44 17 17 16 18 20 +45 17 19 18 16 14 +46 18 16 18 20 22 +47 19 19 18 20 21 +48 17 19 18 20 22 +49 17 21 20 18 16 +50 18 18 20 22 13 +51 19 21 20 22 23 +52 17 21 20 22 13 +53 17 23 22 13 14 +54 17 23 22 20 18 + +Impropers + +1 1 5 7 9 8 +2 2 10 13 14 22 +3 3 15 14 13 16 +4 3 17 16 14 18 +5 3 19 18 16 20 +6 3 21 20 18 22 +7 3 23 22 20 13 diff --git a/tools/msi2lmp/test/reference/water-class1.data b/tools/msi2lmp/test/reference/water-class1.data new file mode 100644 index 0000000000..73ba1d9b53 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class1.data @@ -0,0 +1,49 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for water-class1 + + 3 atoms + 2 bonds + 1 angles + 0 dihedrals + 0 impropers + + 2 atom types + 1 bond types + 1 angle types + + -0.333333333 9.666666667 xlo xhi + -0.333333333 9.666666667 ylo yhi + 0.000000000 10.000000000 zlo zhi + +Masses + + 1 15.999400 # otip + 2 1.007970 # htip + +Pair Coeffs # lj/cut/coul/long + + 1 0.1520725945 3.1506561105 # otip + 2 0.0000000000 0.0000000000 # htip + +Bond Coeffs # harmonic + + 1 540.6336 0.9570 # otip-htip + +Angle Coeffs # harmonic + + 1 50.0000 104.5200 # htip-otip-htip + +Atoms # full + + 1 1 1 -0.834000 5.000000000 5.000000000 5.000000000 0 0 0 # otip + 2 1 2 0.417000 4.000000000 5.000000000 5.000000000 0 0 0 # htip + 3 1 2 0.417000 5.000000000 4.000000000 5.000000000 0 0 0 # htip + +Bonds + + 1 1 1 2 + 2 1 1 3 + +Angles + + 1 1 2 1 3 + diff --git a/tools/msi2lmp/test/reference/water-class1.data2 b/tools/msi2lmp/test/reference/water-class1.data2 new file mode 100644 index 0000000000..74b4a74c17 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class1.data2 @@ -0,0 +1,51 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 16 + +3 atoms +2 atom types +2 bonds +1 bond types +1 angles +1 angle types + +-3.3333333300000001e-01 9.6666666669999994e+00 xlo xhi +-3.3333333300000001e-01 9.6666666669999994e+00 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi + +Masses + +1 15.9994 +2 1.00797 + +Pair Coeffs # lj/cut/coul/cut + +1 0.152073 3.15066 +2 0 0 + +Bond Coeffs # harmonic + +1 540.634 0.957 + +Angle Coeffs # harmonic + +1 50 104.52 + +Atoms # full + +1 1 1 -8.3399999999999996e-01 4.9246007359428710e+00 4.9246007359428710e+00 5.0000000000000000e+00 0 0 0 +2 1 2 4.1699999999999998e-01 3.9758374534980736e+00 5.0995618105590559e+00 5.0000000000000000e+00 0 0 0 +3 1 2 4.1699999999999998e-01 5.0995618105590559e+00 3.9758374534980736e+00 5.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 diff --git a/tools/msi2lmp/test/reference/water-class2b.data b/tools/msi2lmp/test/reference/water-class2b.data new file mode 100644 index 0000000000..139b6476b3 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class2b.data @@ -0,0 +1,57 @@ +LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for water-class2b + + 3 atoms + 2 bonds + 1 angles + 0 dihedrals + 0 impropers + + 2 atom types + 1 bond types + 1 angle types + + -0.333333333 9.666666667 xlo xhi + -0.333333333 9.666666667 ylo yhi + 0.000000000 10.000000000 zlo zhi + +Masses + + 1 15.999400 # o* + 2 1.007970 # h* + +Pair Coeffs # lj/class2/coul/long + + 1 0.2740000000 3.6080000000 # o* + 2 0.0130000000 1.0980000000 # h* + +Bond Coeffs # class2 + + 1 0.9700 563.2800 -1428.2200 1902.1200 # o*-h* + +Angle Coeffs # class2 + + 1 103.7000 49.8400 -11.6000 -8.0000 # h*-o*-h* + +BondBond Coeffs + + 1 -9.5000 0.9700 0.9700 + +BondAngle Coeffs + + 1 22.3500 22.3500 0.9700 0.9700 + +Atoms # full + + 1 1 1 -0.834000 5.000000000 5.000000000 5.000000000 0 0 0 # o* + 2 1 2 0.417000 4.000000000 5.000000000 5.000000000 0 0 0 # h* + 3 1 2 0.417000 5.000000000 4.000000000 5.000000000 0 0 0 # h* + +Bonds + + 1 1 1 2 + 2 1 1 3 + +Angles + + 1 1 2 1 3 + diff --git a/tools/msi2lmp/test/reference/water-class2b.data2 b/tools/msi2lmp/test/reference/water-class2b.data2 new file mode 100644 index 0000000000..617c8d0828 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class2b.data2 @@ -0,0 +1,59 @@ +LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 15 + +3 atoms +2 atom types +2 bonds +1 bond types +1 angles +1 angle types + +-3.3333333300000001e-01 9.6666666669999994e+00 xlo xhi +-3.3333333300000001e-01 9.6666666669999994e+00 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi + +Masses + +1 15.9994 +2 1.00797 + +Pair Coeffs # lj/class2/coul/cut + +1 0.274 3.608 +2 0.013 1.098 + +Bond Coeffs # class2 + +1 0.97 563.28 -1428.22 1902.12 + +Angle Coeffs # class2 + +1 103.7 49.84 -11.6 -8 + +BondBond Coeffs + +1 -9.5 0.97 0.97 + +BondAngle Coeffs + +1 22.35 22.35 0.97 0.97 + +Atoms # full + +1 1 1 -8.3399999999999996e-01 4.9317110579061119e+00 4.9317110579061119e+00 5.0000000000000000e+00 0 0 0 +2 1 2 4.1699999999999998e-01 3.9722822924820522e+00 5.0960066496118355e+00 5.0000000000000000e+00 0 0 0 +3 1 2 4.1699999999999998e-01 5.0960066496118355e+00 3.9722822924820522e+00 5.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 diff --git a/tools/msi2lmp/test/runtests.sh b/tools/msi2lmp/test/runtests.sh new file mode 100755 index 0000000000..b81c8637cd --- /dev/null +++ b/tools/msi2lmp/test/runtests.sh @@ -0,0 +1,161 @@ +#!/bin/sh + +MSI2LMP_LIBRARY=../frc_files +VALGRIND='valgrind -v --track-origins=yes --show-reachable=yes --leak-check=full' +MSI2LMP=../src/msi2lmp.exe +LAMMPS=../../../src/lmp_serial +CHECKDATA=./data-compare.pl + +if [ ! -x $MSI2LMP ] +then + echo "No executable $MSI2LMP" + exit 1 +fi + +if [ ! -d $MSI2LMP_LIBRARY ] +then + echo "No directory $MSI2LMP_LIBRARY" + exit 1 +fi + +if [ ! -x $LAMMPS ] +then + echo "No executable $LAMMPS" + exit 1 +fi + +verbose=1 +counter=0 +errors=0 + +# Class1 tests with cvff +for m in hydrogen water h2-h2o ethane benzene naphthalene cnt-hexagonal crambin nylon phen3_cff97 hap_crystal +do \ + before=$errors + vglog=${m}-class1.chk + ${VALGRIND} --log-file=${vglog} \ + ${MSI2LMP} ${m}-class1 -c 1 -p ${verbose} \ + || errors=$(expr $errors + 1) + ${LAMMPS} -log none -screen none -in in.${m}-class1 \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-class1.data reference/${m}-class1.data \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-class1.data2 reference/${m}-class1.data2 \ + || errors=$(expr $errors + 1) + [ $before -eq $errors ] && rm ${m}-class1.data ${m}-class1.data2 log.${m}-class1 + leak=$(awk '/in use at exit:/ {num=$6;} END {print num;}' $vglog) + [ $leak != 0 ] && echo "Memory still used: $leak" \ + && errors=$(expr $errors + 1) + viol=$(awk '/ERROR SUMMARY/ {num=$4;} END {print num;}' $vglog) + [ $viol != 0 ] && echo "Valgrind errors: $viol" \ + && errors=$(expr $errors + 1) + [ $leak = 0 ] && [ $viol = 0 ] && rm ${vglog} + counter=$(expr $counter + 6) +done + +# Class1 tests with clayff +for m in PyAC_bulk +do \ + before=$errors + vglog=${m}-clayff.chk + ${VALGRIND} --log-file=${vglog} \ + ${MSI2LMP} ${m}-clayff -c 1 -p ${verbose} -f clayff -n \ + || errors=$(expr $errors + 1) + ${LAMMPS} -log none -screen none -in in.${m}-clayff \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-clayff.data reference/${m}-clayff.data \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-clayff.data2 reference/${m}-clayff.data2 \ + || errors=$(expr $errors + 1) + [ $before -eq $errors ] && rm ${m}-clayff.data ${m}-clayff.data2 log.${m}-clayff + leak=$(awk '/in use at exit:/ {num=$6;} END {print num;}' $vglog) + [ $leak != 0 ] && echo "Memory still used: $leak" \ + && errors=$(expr $errors + 1) + viol=$(awk '/ERROR SUMMARY/ {num=$4;} END {print num;}' $vglog) + [ $viol != 0 ] && echo "Valgrind errors: $viol" \ + && errors=$(expr $errors + 1) + [ $leak = 0 ] && [ $viol = 0 ] && rm ${vglog} + counter=$(expr $counter + 6) +done + +# OPLS-AA tests +for m in ethane decane +do \ + before=$errors + vglog=${m}-oplsaa.chk + ${VALGRIND} --log-file=${vglog} \ + ${MSI2LMP} ${m}-oplsaa -c 0 -p ${verbose} -f oplsaa -n \ + || errors=$(expr $errors + 1) + ${LAMMPS} -log none -screen none -in in.${m}-oplsaa \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-oplsaa.data reference/${m}-oplsaa.data \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-oplsaa.data2 reference/${m}-oplsaa.data2 \ + || errors=$(expr $errors + 1) + [ $before -eq $errors ] && rm ${m}-oplsaa.data ${m}-oplsaa.data2 log.${m}-oplsaa + leak=$(awk '/in use at exit:/ {num=$6;} END {print num;}' $vglog) + [ $leak != 0 ] && echo "Memory still used: $leak" \ + && errors=$(expr $errors + 1) + viol=$(awk '/ERROR SUMMARY/ {num=$4;} END {print num;}' $vglog) + [ $viol != 0 ] && echo "Valgrind errors: $viol" \ + && errors=$(expr $errors + 1) + [ $leak = 0 ] && [ $viol = 0 ] && rm ${vglog} + counter=$(expr $counter + 6) +done + +# Class2 tests with compass +for m in hydrogen ethane benzene naphthalene cnt-hexagonal +do \ + before=$errors + vglog=${m}-class2a.chk + ${VALGRIND} --log-file=${vglog} \ + ${MSI2LMP} ${m}-class2a -c 2 -p ${verbose} -f compass_published \ + || errors=$(expr $errors + 1) + ${LAMMPS} -log none -screen none -in in.${m}-class2a \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-class2a.data reference/${m}-class2a.data \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-class2a.data2 reference/${m}-class2a.data2 \ + || errors=$(expr $errors + 1) + [ $before -eq $errors ] && rm ${m}-class2a.data ${m}-class2a.data2 log.${m}-class2a + leak=$(awk '/in use at exit:/ {num=$6;} END {print num;}' $vglog) + [ $leak != 0 ] && echo "Memory still used: $leak" \ + && errors=$(expr $errors + 1) + viol=$(awk '/ERROR SUMMARY/ {num=$4;} END {print num;}' $vglog) + [ $viol != 0 ] && echo "Valgrind errors: $viol" \ + && errors=$(expr $errors + 1) + [ $leak = 0 ] && [ $viol = 0 ] && rm ${vglog} + counter=$(expr $counter + 6) +done + +# Class2 tests with pcff +for m in water h2-h2o ethane benzene naphthalene cnt-hexagonal hap_crystal +do \ + before=$errors + vglog=${m}-class2b.chk + ${VALGRIND} --log-file=${vglog} \ + ${MSI2LMP} ${m}-class2b -c 2 -p ${verbose} -f pcff \ + || errors=$(expr $errors + 1) + ${LAMMPS} -log none -screen none -in in.${m}-class2b \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-class2b.data reference/${m}-class2b.data \ + || errors=$(expr $errors + 1) + ${CHECKDATA} ${m}-class2b.data2 reference/${m}-class2b.data2 \ + || errors=$(expr $errors + 1) + [ $before -eq $errors ] && rm ${m}-class2b.data ${m}-class2b.data2 log.${m}-class2b + leak=$(awk '/in use at exit:/ {num=$6;} END {print num;}' $vglog) + [ $leak != 0 ] && echo "Memory still used: $leak" \ + && errors=$(expr $errors + 1) + viol=$(awk '/ERROR SUMMARY/ {num=$4;} END {print num;}' $vglog) + [ $viol != 0 ] && echo "Valgrind errors: $viol" \ + && errors=$(expr $errors + 1) + [ $leak = 0 ] && [ $viol = 0 ] && rm ${vglog} + counter=$(expr $counter + 6) +done + +echo "Total error count: $errors / $counter" +echo + +echo "Total error count: $errors / $counter" +echo + diff --git a/tools/msi2lmp/test/water-class1.car b/tools/msi2lmp/test/water-class1.car new file mode 100644 index 0000000000..04bf0ec56e --- /dev/null +++ b/tools/msi2lmp/test/water-class1.car @@ -0,0 +1,10 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +O1 5.000000000 5.000000000 5.000000000 TIP3 1 otip O -0.834 +H2 4.000000000 5.000000000 5.000000000 TIP3 1 htip H 0.417 +H3 5.000000000 4.000000000 5.000000000 TIP3 1 htip H 0.417 +end +end diff --git a/tools/msi2lmp/test/water-class1.mdf b/tools/msi2lmp/test/water-class1.mdf new file mode 100644 index 0000000000..58fbd6e08f --- /dev/null +++ b/tools/msi2lmp/test/water-class1.mdf @@ -0,0 +1,31 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule tip3p-water + +TIP3_1:O1 O otip 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3 +TIP3_1:H2 H htip 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1 +TIP3_1:H3 H htip 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/msi2lmp/test/water-class2b.car b/tools/msi2lmp/test/water-class2b.car new file mode 100644 index 0000000000..deaf71f833 --- /dev/null +++ b/tools/msi2lmp/test/water-class2b.car @@ -0,0 +1,10 @@ +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Tue Jul 02 12:42:22 2013 +PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1) +O1 5.000000000 5.000000000 5.000000000 TIP3 1 o* O -0.834 +H2 4.000000000 5.000000000 5.000000000 TIP3 1 h* H 0.417 +H3 5.000000000 4.000000000 5.000000000 TIP3 1 h* H 0.417 +end +end diff --git a/tools/msi2lmp/test/water-class2b.mdf b/tools/msi2lmp/test/water-class2b.mdf new file mode 100644 index 0000000000..e7b5119fc8 --- /dev/null +++ b/tools/msi2lmp/test/water-class2b.mdf @@ -0,0 +1,31 @@ +!BIOSYM molecular_data 4 + +!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule cff91-water + +TIP3_1:O1 O o* 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3 +TIP3_1:H2 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1 +TIP3_1:H3 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end