diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README new file mode 100644 index 0000000000..ebb52f6bdd --- /dev/null +++ b/tools/msi2lmp/README @@ -0,0 +1,173 @@ +Stephanie Teich-McGoldrick (Sandai) is the current maintainer +of the msi2lmp tool. She can be contacted at steichm at sandia.gov + +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 msi2lmp3 + + 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 + + -- -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. + +**************************************************************** +* +* Msi2lmp3 +* +* 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/TriclinicModification.pdf b/tools/msi2lmp/TriclinicModification.pdf new file mode 100644 index 0000000000..a88bb902f0 Binary files /dev/null and b/tools/msi2lmp/TriclinicModification.pdf differ 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 + 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 na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 + 1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 + 1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 + 1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 + 1.0 1 na c c na 0.0286 0.0566 -0.0493 + 1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501 + 1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726 + 1.0 1 s c c s -0.3252 0.5008 0.5191 + 1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250 + 1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763 + 1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306 + 1.0 1 c s s c -0.0160 0.0642 -0.0775 + 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 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 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855 + 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 + 1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282 + 1.0 4 c c c c* -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416 + 1.0 4 c* c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448 + 1.0 4 c c c* h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186 + 1.0 4 c c c* o' 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711 + 1.0 4 h c c* h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890 + 1.0 4 h c c* o' 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463 + 1.0 4 c c c* c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461 + 1.0 4 h c c* c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369 + 1.0 4 c* c c c* 0.8618 0.7987 0.3127 + 1.0 4 h c c* o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 + 1.0 4 o' c* o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099 + 1.0 4 c c* o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562 + 1.0 4 o c c* o' 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493 + 1.0 4 o' c* o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 + 1.0 4 h c o c* 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 + 1.0 4 c c* o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 + 1.0 4 c c c* o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203 + 1.0 4 c c o c* -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 + 1.0 4 h c* o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230 + 1.0 4 c* c o c* -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835 + 1.0 4 o c c* h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059 + 1.0 4 h c* o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788 + 1.0 4 c* c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517 + 1.0 1 o' c' n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007 + 1.0 1 o' c' n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816 + 1.0 1 c c' n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424 + 1.0 1 c c' n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440 + 1.0 1 h c c' o' 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 + 1.0 1 h c c' n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 + 1.0 1 c' c n c' -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353 + 1.0 1 c c n c' -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781 + 1.0 1 h c n c' -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580 + 1.0 1 c' c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585 + 1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139 + 1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105 + 1.0 1 n c c' o' -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519 + 1.0 1 n c c' n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570 + 1.0 1 c c c' o' 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522 + 1.0 1 c c c' n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 + 1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641 + 1.0 1 c' c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 + 1.0 1 h c' n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646 + 1.0 1 h c' n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172 + 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 c' 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009 + 1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932 + 1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745 + 1.0 1 c' c c c' 0.0054 -0.0005 -0.0045 + 1.0 1 c' c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479 + 1.0 1 c' c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804 + 1.0 1 n c' n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319 + 1.0 1 o' c' n c' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 + 1.0 1 h c' n c' 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274 + 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 h cp cp h 0.0000 -0.6890 0.0000 + 1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000 + 1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000 + 1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000 + 1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000 + 1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000 + 1.0 1 np cp cp np 0.0000 3.3210 0.0000 + 1.0 1 cp np np cp 0.0000 -7.7834 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 np 0.0000 -0.8462 0.0000 0.0000 -6.5512 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 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 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000 + 1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000 + 1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000 + 1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 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 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000 + 1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 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 cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000 + 1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000 + 1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000 + 1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000 + 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 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000 + 1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000 + 1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000 + 1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000 + 1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000 + 1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 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 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000 + 1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000 + 1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000 + 1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000 + 1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000 + 1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 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 nh cp cp nh 0.0000 1.0731 0.0000 + 1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 + 1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 + 1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 + 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 + 1.0 1 h c cp cp 1.3997 0.7756 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 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=_ o-_ 1.2850 79.9770 2.0000 + 2.0 18 n=_1 o-_ 1.2850 79.9770 2.0000 + 2.0 18 n=_2 o-_ 1.2850 79.9770 2.0000 + 2.0 18 n=_3 o-_ 1.2850 79.9770 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_ 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 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- nt 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 nt 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 nt 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 nt 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 nt 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= nt 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 nt 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 nt 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 nt 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 nt 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 nt nt 0.0 0.0 + 2.0 18 nt o -0.1523 0.1523 + 2.0 18 nt oh -0.2490 0.2490 + 2.0 18 nt oz -0.1523 0.1523 + 2.0 18 nt op 0.0585 -0.0585 + 2.0 18 nt o' 0.0585 -0.0585 + 2.0 18 nt s -0.3010 0.3010 + 2.0 18 nt sh -0.3457 0.3457 + 2.0 18 nt sp -0.2612 0.2612 + 2.0 18 nt s' -0.2612 0.2612 + 2.0 18 nt p -0.4691 0.4691 + 2.0 18 nt h -0.4688 0.4688 + 2.0 18 nt f -0.0367 0.0367 + 2.0 18 nt cl -0.2141 0.2141 + 2.0 18 nt br -0.2727 0.2727 + 2.0 18 nt i -0.2889 0.2889 + 2.0 18 nt 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 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..e388bc3489 --- /dev/null +++ b/tools/msi2lmp/frc_files/oplsaa.frc @@ -0,0 +1,236 @@ +!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 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..6ef294eb18 --- /dev/null +++ b/tools/msi2lmp/frc_files/pcff.frc @@ -0,0 +1,5581 @@ +!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 + +#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 + 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 + 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 + 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 + 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 + 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 + 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 + + +#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 -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 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 1 c c o c_0 -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 1 c_0 c o c_0 -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257 + 1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 1 h c o c_0 -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237 + 1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097 + 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 c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909 + 1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611 + 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 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 + +#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..249ef504d7 --- /dev/null +++ b/tools/msi2lmp/src/Forcefield.h @@ -0,0 +1,34 @@ +/****************************** +* +* 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 SearchAndFill(struct FrcFieldItem *item); + + diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c new file mode 100644 index 0000000000..3fc6057a6f --- /dev/null +++ b/tools/msi2lmp/src/GetParameters.c @@ -0,0 +1,1309 @@ + +#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 (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) { + 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)); + } + } + + if (forcefield & FF_TYPE_CLASS2) { + atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1]; + atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0]; + } + } + } + + 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..7062931c89 --- /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[10] = {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-1]; + } + 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..26ced8c31a --- /dev/null +++ b/tools/msi2lmp/src/Makefile @@ -0,0 +1,44 @@ + +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 +FRCFILE = cvff.frc +FRCFILE2 = cff91.frc +README = README +MKFILE = Makefile + +$(TARGET) : $(OBJS) + $(CC) $(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..9a4f0e996b --- /dev/null +++ b/tools/msi2lmp/src/ReadCarFile.c @@ -0,0 +1,329 @@ +/* +* 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][0]; + h[4] = box[2][1]; + h[5] = box[2][2]; + 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 (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..ce22288450 --- /dev/null +++ b/tools/msi2lmp/src/ReadFrcFile.c @@ -0,0 +1,95 @@ +/* +* 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 + +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 ReadFrcFile(void) +{ + /* 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 */ + + + 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..d3bffc175f --- /dev/null +++ b/tools/msi2lmp/src/ReadMdfFile.c @@ -0,0 +1,415 @@ +/****************************** +* +* 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(16,sizeof(char)); + + for (n=0; n < no_molecules; n++) { + molecule[n].no_residues = 1; + + strncpy(temp_string,atoms[molecule[n].start].residue_string,16); + for (i=molecule[n].start+1; i < molecule[n].end; i++) { + if (strncmp(temp_string,atoms[i].residue_string,16) != 0) { + molecule[n].no_residues++; + strncpy(temp_string,atoms[i].residue_string,16); + } + } + + 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,16); + + 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,16) != 0) { + + molecule[n].residue[j].end = i; + molecule[n].residue[++j].start = i; + strncpy(molecule[n].residue[j].name,atoms[i].residue_string,16); + } + } + 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],16); + 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[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]); + 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) > 25) printf("tempname overrun %s\n",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..c9ea457d8e --- /dev/null +++ b/tools/msi2lmp/src/SearchAndFill.c @@ -0,0 +1,225 @@ +/**************************** +* +* 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(char *,char *); + +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++ ) { + sscanf(strtok(NULL, " "), "%s", 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(char *string1,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..dbed331889 --- /dev/null +++ b/tools/msi2lmp/src/WriteDataFile.c @@ -0,0 +1,390 @@ +/* +* 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; + + fprintf(DatF, "LAMMPS data file from msi2lmp v3.8 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++) + fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass); + fputs("\n",DatF); + + + /* COEFFICIENTS */ + + fprintf(DatF,"Pair Coeffs\n\n"); + 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]); + 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; + + fprintf(DatF,"Bond Coeffs\n\n"); + 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]); + 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; + + fprintf(DatF,"Angle Coeffs\n\n"); + 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]); + fputs("\n",DatF); + } + fputs("\n",DatF); + } + + if (no_dihedral_types > 0) { + + if (forcefield & FF_TYPE_CLASS1) { + + fprintf(DatF,"Dihedral Coeffs\n\n"); + + for (i=0; i < no_dihedral_types; i++) + fprintf(DatF, "%3i %10.4f %3i %3i\n", i+1, + dihedraltypes[i].params[0], + (int) dihedraltypes[i].params[1], + (int) dihedraltypes[i].params[2]); + + } else if (forcefield & FF_TYPE_OPLSAA) { + + fprintf(DatF,"Dihedral 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].params[j]); + + fputs("\n",DatF); + } + } else if (forcefield & FF_TYPE_CLASS2) { + + fprintf(DatF,"Dihedral Coeffs\n\n"); + + 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]); + + fputs("\n",DatF); + } + } + fputs("\n",DatF); + } + + if (forcefield & FF_TYPE_CLASS1) { + if (no_oop_types > 0) { + /* cvff improper coeffs are: type K0 d n */ + fprintf(DatF,"Improper Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1, + ooptypes[i].params[0], (int) ooptypes[i].params[1], + (int) ooptypes[i].params[2]); + } + 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) */ + fprintf(DatF,"Improper Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1, + ooptypes[i].params[0], (int) ooptypes[i].params[1], + (int) ooptypes[i].params[2]); + } + fputs("\n",DatF); + } + } else if (forcefield & FF_TYPE_CLASS2) { + if ((no_oop_types + no_angleangle_types) > 0) { + fprintf(DatF,"Improper Coeffs\n\n"); + 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]); + 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 */ + + fprintf(DatF, "Atoms\n\n"); + for(k=0; k < total_no_atoms; k++) { + fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i\n", + k+1, + atoms[k].molecule, + atoms[k].type+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]); + } + 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..d06aa9a4e2 --- /dev/null +++ b/tools/msi2lmp/src/msi2lmp.c @@ -0,0 +1,380 @@ +/* +* +* msi2lmp.exe V3.9 +* +* v3.9 AK - Rudimentary support for OPLS-AA +* +* 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} +* +* -- 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 +* +* -- -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 +* +* +**************************************************************** +* +* Msi2lmp3 +* +* 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 pflag; +int iflag; +int *no_atoms; +int no_molecules; +int replicate[3]; +int total_no_atoms; +int total_no_bonds; +int total_no_angles; +int total_no_dihedrals; +int total_no_angle_angles; +int total_no_oops; +int no_atom_types; +int no_bond_types; +int no_angle_types; +int no_dihedral_types; +int no_oop_types; +int no_angleangle_types; +char *FrcFileName; +FILE *CarF; +FILE *FrcF; +FILE *PrmF; +FILE *MdfF; +FILE *RptF; + +struct Atom *atoms; +struct MoleculeList *molecule; +struct BondList *bonds; +struct AngleList *angles; +struct DihedralList *dihedrals; +struct OOPList *oops; +struct AngleAngleList *angleangles; +struct AtomTypeList *atomtypes; +struct BondTypeList *bondtypes; +struct AngleTypeList *angletypes; +struct DihedralTypeList *dihedraltypes; +struct OOPTypeList *ooptypes; +struct AngleAngleTypeList *angleangletypes; + +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]\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",2) == 0 ) { + centerflag = 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.....\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); + } + + 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(rootname); + 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..c15e555ef7 --- /dev/null +++ b/tools/msi2lmp/src/msi2lmp.h @@ -0,0 +1,221 @@ +/******************************** +* +* 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 done in Summer 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 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 centerflag; /* 1= center box 0= keep box */ +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 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/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/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/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.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.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.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.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..df9f2dd71f --- /dev/null +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data @@ -0,0 +1,1450 @@ +LAMMPS data file from msi2lmp v3.8 for PyAC_bulk + + 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 26.98154000 + 2 28.08550000 + 3 15.99940000 + 4 15.99940000 + 5 1.00797000 + +Pair Coeffs + + 1 0.0000013297 4.2713219316 + 2 0.0000018402 3.3019566252 + 3 0.1554164124 3.1655200879 + 4 0.1554164124 3.1655200879 + 5 0.0000000000 0.0000000000 + +Bond Coeffs + + 1 553.9350 1.0000 + +Atoms + + 1 1 1 1.575000 2.586827862 1.497292339 0.000000000 0 0 0 + 2 1 2 2.100000 3.405022262 8.885904024 2.679766593 0 0 0 + 3 1 2 2.100000 3.441353082 2.867020152 2.686199476 0 0 0 + 4 1 3 -1.050000 3.155524937 -0.004862688 1.061430252 0 0 0 + 5 1 3 -1.050000 3.594863921 2.739521172 1.064187192 0 0 0 + 6 1 4 -0.950000 0.995124606 1.708058368 0.993425143 0 0 0 + 7 1 3 -1.050000 -0.330143482 3.423343273 3.298245183 0 0 0 + 8 1 3 -1.050000 3.142554965 1.402537899 3.293650032 0 0 0 + 9 1 3 -1.050000 2.273933480 3.907815288 3.055632561 0 0 0 + 10 1 5 0.425000 2.086674864 1.701199854 1.194847627 0 0 0 + 11 1 1 1.575000 5.194995167 5.980203650 0.000000000 0 0 0 + 12 1 2 2.100000 0.796854958 4.402992713 2.679766593 0 0 0 + 13 1 2 2.100000 0.889520539 7.349931463 2.686199476 0 0 0 + 14 1 3 -1.050000 0.603692394 4.478048622 1.061430252 0 0 0 + 15 1 3 -1.050000 1.043031378 7.222432482 1.064187192 0 0 0 + 16 1 4 -0.950000 3.603291911 6.190969679 0.993425143 0 0 0 + 17 1 3 -1.050000 2.278023822 7.906254584 3.298245183 0 0 0 + 18 1 3 -1.050000 0.590722422 5.885449210 3.293650032 0 0 0 + 19 1 3 -1.050000 -0.277899062 8.390726598 3.055632561 0 0 0 + 20 1 5 0.425000 4.694842168 6.184111165 1.194847627 0 0 0 + 21 1 1 1.575000 2.629506747 7.468530282 0.000000000 0 0 0 + 22 1 2 2.100000 1.811312347 0.079918597 -2.679766593 0 0 0 + 23 1 2 2.100000 1.774981527 6.098802469 -2.686199476 0 0 0 + 24 1 3 -1.050000 2.060809673 8.970685310 -1.061430252 0 0 0 + 25 1 3 -1.050000 1.621470689 6.226301450 -1.064187192 0 0 0 + 26 1 4 -0.950000 4.221210003 7.257764253 -0.993425143 0 0 0 + 27 1 3 -1.050000 5.546478091 5.542479348 -3.298245183 0 0 0 + 28 1 3 -1.050000 2.073779644 7.563284723 -3.293650032 0 0 0 + 29 1 3 -1.050000 2.942401129 5.058007334 -3.055632561 0 0 0 + 30 1 5 0.425000 3.129659745 7.264622768 -1.194847627 0 0 0 + 31 1 1 1.575000 0.021339443 2.985618971 0.000000000 0 0 0 + 32 1 2 2.100000 4.419479652 4.562829908 -2.679766593 0 0 0 + 33 1 2 2.100000 4.326814070 1.615891159 -2.686199476 0 0 0 + 34 1 3 -1.050000 4.612642215 4.487773999 -1.061430252 0 0 0 + 35 1 3 -1.050000 4.173303231 1.743390139 -1.064187192 0 0 0 + 36 1 4 -0.950000 1.613042699 2.774852942 -0.993425143 0 0 0 + 37 1 3 -1.050000 2.938310787 1.059568038 -3.298245183 0 0 0 + 38 1 3 -1.050000 4.625612187 3.080373412 -3.293650032 0 0 0 + 39 1 3 -1.050000 5.494233672 0.575096023 -3.055632561 0 0 0 + 40 1 5 0.425000 0.521492441 2.781711457 -1.194847627 0 0 0 + 41 1 1 1.575000 7.746827709 1.497292339 0.000000000 0 0 0 + 42 1 2 2.100000 -12.074977890 8.885904024 2.679766593 1 0 0 + 43 1 2 2.100000 -12.038647070 2.867020152 2.686199476 1 0 0 + 44 1 3 -1.050000 -12.324475216 -0.004862688 1.061430252 1 0 0 + 45 1 3 -1.050000 -11.885136232 2.739521172 1.064187192 1 0 0 + 46 1 4 -0.950000 6.155124454 1.708058368 0.993425143 0 0 0 + 47 1 3 -1.050000 4.829856365 3.423343273 3.298245183 0 0 0 + 48 1 3 -1.050000 -12.337445188 1.402537899 3.293650032 1 0 0 + 49 1 3 -1.050000 7.433933328 3.907815288 3.055632561 0 0 0 + 50 1 5 0.425000 7.246674711 1.701199854 1.194847627 0 0 0 + 51 1 1 1.575000 -10.285004986 5.980203650 0.000000000 1 0 0 + 52 1 2 2.100000 5.956854805 4.402992713 2.679766593 0 0 0 + 53 1 2 2.100000 6.049520387 7.349931463 2.686199476 0 0 0 + 54 1 3 -1.050000 5.763692241 4.478048622 1.061430252 0 0 0 + 55 1 3 -1.050000 6.203031225 7.222432482 1.064187192 0 0 0 + 56 1 4 -0.950000 -11.876708242 6.190969679 0.993425143 1 0 0 + 57 1 3 -1.050000 7.438023670 7.906254584 3.298245183 0 0 0 + 58 1 3 -1.050000 5.750722269 5.885449210 3.293650032 0 0 0 + 59 1 3 -1.050000 4.882100785 8.390726598 3.055632561 0 0 0 + 60 1 5 0.425000 -10.785157984 6.184111165 1.194847627 1 0 0 + 61 1 1 1.575000 7.789506595 7.468530282 0.000000000 0 0 0 + 62 1 2 2.100000 6.971312194 0.079918597 -2.679766593 0 0 0 + 63 1 2 2.100000 6.934981375 6.098802469 -2.686199476 0 0 0 + 64 1 3 -1.050000 7.220809520 8.970685310 -1.061430252 0 0 0 + 65 1 3 -1.050000 6.781470536 6.226301450 -1.064187192 0 0 0 + 66 1 4 -0.950000 -11.258790149 7.257764253 -0.993425143 1 0 0 + 67 1 3 -1.050000 -9.933522061 5.542479348 -3.298245183 1 0 0 + 68 1 3 -1.050000 7.233779492 7.563284723 -3.293650032 0 0 0 + 69 1 3 -1.050000 8.102400976 5.058007334 -3.055632561 0 0 0 + 70 1 5 0.425000 8.289659593 7.264622768 -1.194847627 0 0 0 + 71 1 1 1.575000 5.181339290 2.985618971 0.000000000 0 0 0 + 72 1 2 2.100000 -11.060520501 4.562829908 -2.679766593 1 0 0 + 73 1 2 2.100000 -11.153186083 1.615891159 -2.686199476 1 0 0 + 74 1 3 -1.050000 -10.867357937 4.487773999 -1.061430252 1 0 0 + 75 1 3 -1.050000 -11.306696921 1.743390139 -1.064187192 1 0 0 + 76 1 4 -0.950000 6.773042546 2.774852942 -0.993425143 0 0 0 + 77 1 3 -1.050000 8.098310634 1.059568038 -3.298245183 0 0 0 + 78 1 3 -1.050000 -10.854387965 3.080373412 -3.293650032 1 0 0 + 79 1 3 -1.050000 -9.985766481 0.575096023 -3.055632561 1 0 0 + 80 1 5 0.425000 5.681492288 2.781711457 -1.194847627 0 0 0 + 81 1 1 1.575000 -7.733172443 1.497292339 0.000000000 1 0 0 + 82 1 2 2.100000 -6.914978043 8.885904024 2.679766593 1 0 0 + 83 1 2 2.100000 -6.878647223 2.867020152 2.686199476 1 0 0 + 84 1 3 -1.050000 -7.164475369 -0.004862688 1.061430252 1 0 0 + 85 1 3 -1.050000 -6.725136384 2.739521172 1.064187192 1 0 0 + 86 1 4 -0.950000 -9.324875699 1.708058368 0.993425143 1 0 0 + 87 1 3 -1.050000 -10.650143787 3.423343273 3.298245183 1 0 0 + 88 1 3 -1.050000 -7.177445340 1.402537899 3.293650032 1 0 0 + 89 1 3 -1.050000 -8.046066825 3.907815288 3.055632561 1 0 0 + 90 1 5 0.425000 -8.233325441 1.701199854 1.194847627 1 0 0 + 91 1 1 1.575000 -5.125005139 5.980203650 0.000000000 1 0 0 + 92 1 2 2.100000 -9.523145348 4.402992713 2.679766593 1 0 0 + 93 1 2 2.100000 -9.430479766 7.349931463 2.686199476 1 0 0 + 94 1 3 -1.050000 -9.716307911 4.478048622 1.061430252 1 0 0 + 95 1 3 -1.050000 -9.276968927 7.222432482 1.064187192 1 0 0 + 96 1 4 -0.950000 -6.716708394 6.190969679 0.993425143 1 0 0 + 97 1 3 -1.050000 -8.041976483 7.906254584 3.298245183 1 0 0 + 98 1 3 -1.050000 -9.729277883 5.885449210 3.293650032 1 0 0 + 99 1 3 -1.050000 -10.597899368 8.390726598 3.055632561 1 0 0 + 100 1 5 0.425000 -5.625158137 6.184111165 1.194847627 1 0 0 + 101 1 1 1.575000 -7.690493558 7.468530282 0.000000000 1 0 0 + 102 1 2 2.100000 -8.508687958 0.079918597 -2.679766593 1 0 0 + 103 1 2 2.100000 -8.545018778 6.098802469 -2.686199476 1 0 0 + 104 1 3 -1.050000 -8.259190633 8.970685310 -1.061430252 1 0 0 + 105 1 3 -1.050000 -8.698529617 6.226301450 -1.064187192 1 0 0 + 106 1 4 -0.950000 -6.098790302 7.257764253 -0.993425143 1 0 0 + 107 1 3 -1.050000 -4.773522214 5.542479348 -3.298245183 1 0 0 + 108 1 3 -1.050000 -8.246220661 7.563284723 -3.293650032 1 0 0 + 109 1 3 -1.050000 -7.377599176 5.058007334 -3.055632561 1 0 0 + 110 1 5 0.425000 -7.190340560 7.264622768 -1.194847627 1 0 0 + 111 1 1 1.575000 -10.298660863 2.985618971 0.000000000 1 0 0 + 112 1 2 2.100000 -5.900520654 4.562829908 -2.679766593 1 0 0 + 113 1 2 2.100000 -5.993186235 1.615891159 -2.686199476 1 0 0 + 114 1 3 -1.050000 -5.707358090 4.487773999 -1.061430252 1 0 0 + 115 1 3 -1.050000 -6.146697074 1.743390139 -1.064187192 1 0 0 + 116 1 4 -0.950000 -8.706957607 2.774852942 -0.993425143 1 0 0 + 117 1 3 -1.050000 -7.381689518 1.059568038 -3.298245183 1 0 0 + 118 1 3 -1.050000 -5.694388118 3.080373412 -3.293650032 1 0 0 + 119 1 3 -1.050000 -4.825766634 0.575096023 -3.055632561 1 0 0 + 120 1 5 0.425000 -9.798507864 2.781711457 -1.194847627 1 0 0 + 121 1 1 1.575000 -2.573172596 1.497292339 0.000000000 1 0 0 + 122 1 2 2.100000 -1.754978196 8.885904024 2.679766593 1 0 0 + 123 1 2 2.100000 -1.718647376 2.867020152 2.686199476 1 0 0 + 124 1 3 -1.050000 -2.004475521 -0.004862688 1.061430252 1 0 0 + 125 1 3 -1.050000 -1.565136537 2.739521172 1.064187192 1 0 0 + 126 1 4 -0.950000 -4.164875852 1.708058368 0.993425143 1 0 0 + 127 1 3 -1.050000 -5.490143940 3.423343273 3.298245183 1 0 0 + 128 1 3 -1.050000 -2.017445493 1.402537899 3.293650032 1 0 0 + 129 1 3 -1.050000 -2.886066977 3.907815288 3.055632561 1 0 0 + 130 1 5 0.425000 -3.073325594 1.701199854 1.194847627 1 0 0 + 131 1 1 1.575000 0.034994709 5.980203650 0.000000000 1 0 0 + 132 1 2 2.100000 -4.363145500 4.402992713 2.679766593 1 0 0 + 133 1 2 2.100000 -4.270479918 7.349931463 2.686199476 1 0 0 + 134 1 3 -1.050000 -4.556308064 4.478048622 1.061430252 1 0 0 + 135 1 3 -1.050000 -4.116969080 7.222432482 1.064187192 1 0 0 + 136 1 4 -0.950000 -1.556708547 6.190969679 0.993425143 1 0 0 + 137 1 3 -1.050000 -2.881976635 7.906254584 3.298245183 1 0 0 + 138 1 3 -1.050000 -4.569278036 5.885449210 3.293650032 1 0 0 + 139 1 3 -1.050000 -5.437899520 8.390726598 3.055632561 1 0 0 + 140 1 5 0.425000 -0.465158289 6.184111165 1.194847627 1 0 0 + 141 1 1 1.575000 -2.530493711 7.468530282 0.000000000 1 0 0 + 142 1 2 2.100000 -3.348688111 0.079918597 -2.679766593 1 0 0 + 143 1 2 2.100000 -3.385018931 6.098802469 -2.686199476 1 0 0 + 144 1 3 -1.050000 -3.099190785 8.970685310 -1.061430252 1 0 0 + 145 1 3 -1.050000 -3.538529769 6.226301450 -1.064187192 1 0 0 + 146 1 4 -0.950000 -0.938790455 7.257764253 -0.993425143 1 0 0 + 147 1 3 -1.050000 0.386477634 5.542479348 -3.298245183 1 0 0 + 148 1 3 -1.050000 -3.086220813 7.563284723 -3.293650032 1 0 0 + 149 1 3 -1.050000 -2.217599329 5.058007334 -3.055632561 1 0 0 + 150 1 5 0.425000 -2.030340712 7.264622768 -1.194847627 1 0 0 + 151 1 1 1.575000 -5.138661015 2.985618971 0.000000000 1 0 0 + 152 1 2 2.100000 -0.740520806 4.562829908 -2.679766593 1 0 0 + 153 1 2 2.100000 -0.833186388 1.615891159 -2.686199476 1 0 0 + 154 1 3 -1.050000 -0.547358242 4.487773999 -1.061430252 1 0 0 + 155 1 3 -1.050000 -0.986697226 1.743390139 -1.064187192 1 0 0 + 156 1 4 -0.950000 -3.546957759 2.774852942 -0.993425143 1 0 0 + 157 1 3 -1.050000 -2.221689671 1.059568038 -3.298245183 1 0 0 + 158 1 3 -1.050000 -0.534388271 3.080373412 -3.293650032 1 0 0 + 159 1 3 -1.050000 0.334233214 0.575096023 -3.055632561 1 0 0 + 160 1 5 0.425000 -4.638508017 2.781711457 -1.194847627 1 0 0 + 161 1 1 1.575000 2.643162624 10.463114961 0.000000000 0 0 0 + 162 1 2 2.100000 3.461357024 17.851726646 2.679766593 0 0 0 + 163 1 2 2.100000 3.497687844 11.832842774 2.686199476 0 0 0 + 164 1 3 -1.050000 3.211859698 8.960959933 1.061430252 0 0 0 + 165 1 3 -1.050000 3.651198683 11.705343793 1.064187192 0 0 0 + 166 1 4 -0.950000 1.051459368 10.673880990 0.993425143 0 0 0 + 167 1 3 -1.050000 -0.273808720 12.389165895 3.298245183 0 0 0 + 168 1 3 -1.050000 3.198889727 10.368360521 3.293650032 0 0 0 + 169 1 3 -1.050000 2.330268242 12.873637909 3.055632561 0 0 0 + 170 1 5 0.425000 2.143009626 10.667022476 1.194847627 0 0 0 + 171 1 1 1.575000 5.251329928 14.946026272 0.000000000 0 0 0 + 172 1 2 2.100000 0.853189719 13.368815335 2.679766593 0 0 0 + 173 1 2 2.100000 0.945855301 16.315754084 2.686199476 0 0 0 + 174 1 3 -1.050000 0.660027156 13.443871244 1.061430252 0 0 0 + 175 1 3 -1.050000 1.099366140 16.188255104 1.064187192 0 0 0 + 176 1 4 -0.950000 3.659626673 15.156792301 0.993425143 0 0 0 + 177 1 3 -1.050000 2.334358584 16.872077205 3.298245183 0 0 0 + 178 1 3 -1.050000 0.647057184 14.851271831 3.293650032 0 0 0 + 179 1 3 -1.050000 -0.221564301 17.356549220 3.055632561 0 0 0 + 180 1 5 0.425000 4.751176930 15.149933786 1.194847627 0 0 0 + 181 1 1 1.575000 2.685841509 16.434352904 0.000000000 0 0 0 + 182 1 2 2.100000 1.867647109 9.045741219 -2.679766593 0 0 0 + 183 1 2 2.100000 1.831316289 15.064625091 -2.686199476 0 0 0 + 184 1 3 -1.050000 2.117144434 17.936507931 -1.061430252 0 0 0 + 185 1 3 -1.050000 1.677805450 15.192124071 -1.064187192 0 0 0 + 186 1 4 -0.950000 4.277544765 16.223586875 -0.993425143 0 0 0 + 187 1 3 -1.050000 5.602812853 14.508301970 -3.298245183 0 0 0 + 188 1 3 -1.050000 2.130114406 16.529107344 -3.293650032 0 0 0 + 189 1 3 -1.050000 2.998735891 14.023829955 -3.055632561 0 0 0 + 190 1 5 0.425000 3.185994507 16.230445389 -1.194847627 0 0 0 + 191 1 1 1.575000 0.077674204 11.951441593 0.000000000 0 0 0 + 192 1 2 2.100000 4.475814413 13.528652530 -2.679766593 0 0 0 + 193 1 2 2.100000 4.383148832 10.581713780 -2.686199476 0 0 0 + 194 1 3 -1.050000 4.668976977 13.453596621 -1.061430252 0 0 0 + 195 1 3 -1.050000 4.229637993 10.709212761 -1.064187192 0 0 0 + 196 1 4 -0.950000 1.669377460 11.740675564 -0.993425143 0 0 0 + 197 1 3 -1.050000 2.994645549 10.025390659 -3.298245183 0 0 0 + 198 1 3 -1.050000 4.681946949 12.046196033 -3.293650032 0 0 0 + 199 1 3 -1.050000 5.550568433 9.540918645 -3.055632561 0 0 0 + 200 1 5 0.425000 0.577827203 11.747534078 -1.194847627 0 0 0 + 201 1 1 1.575000 7.803162471 10.463114961 0.000000000 0 0 0 + 202 1 2 2.100000 -12.018643129 17.851726646 2.679766593 1 0 0 + 203 1 2 2.100000 -11.982312309 11.832842774 2.686199476 1 0 0 + 204 1 3 -1.050000 -12.268140454 8.960959933 1.061430252 1 0 0 + 205 1 3 -1.050000 -11.828801470 11.705343793 1.064187192 1 0 0 + 206 1 4 -0.950000 6.211459215 10.673880990 0.993425143 0 0 0 + 207 1 3 -1.050000 4.886191127 12.389165895 3.298245183 0 0 0 + 208 1 3 -1.050000 -12.281110426 10.368360521 3.293650032 1 0 0 + 209 1 3 -1.050000 7.490268090 12.873637909 3.055632561 0 0 0 + 210 1 5 0.425000 7.303009473 10.667022476 1.194847627 0 0 0 + 211 1 1 1.575000 -10.228670224 14.946026272 0.000000000 1 0 0 + 212 1 2 2.100000 6.013189567 13.368815335 2.679766593 0 0 0 + 213 1 2 2.100000 6.105855149 16.315754084 2.686199476 0 0 0 + 214 1 3 -1.050000 5.820027003 13.443871244 1.061430252 0 0 0 + 215 1 3 -1.050000 6.259365987 16.188255104 1.064187192 0 0 0 + 216 1 4 -0.950000 -11.820373480 15.156792301 0.993425143 1 0 0 + 217 1 3 -1.050000 7.494358432 16.872077205 3.298245183 0 0 0 + 218 1 3 -1.050000 5.807057031 14.851271831 3.293650032 0 0 0 + 219 1 3 -1.050000 4.938435547 17.356549220 3.055632561 0 0 0 + 220 1 5 0.425000 -10.728823222 15.149933786 1.194847627 1 0 0 + 221 1 1 1.575000 7.845841356 16.434352904 0.000000000 0 0 0 + 222 1 2 2.100000 7.027646956 9.045741219 -2.679766593 0 0 0 + 223 1 2 2.100000 6.991316136 15.064625091 -2.686199476 0 0 0 + 224 1 3 -1.050000 7.277144282 17.936507931 -1.061430252 0 0 0 + 225 1 3 -1.050000 6.837805298 15.192124071 -1.064187192 0 0 0 + 226 1 4 -0.950000 -11.202455388 16.223586875 -0.993425143 1 0 0 + 227 1 3 -1.050000 -9.877187299 14.508301970 -3.298245183 1 0 0 + 228 1 3 -1.050000 7.290114254 16.529107344 -3.293650032 0 0 0 + 229 1 3 -1.050000 8.158735738 14.023829955 -3.055632561 0 0 0 + 230 1 5 0.425000 8.345994355 16.230445389 -1.194847627 0 0 0 + 231 1 1 1.575000 5.237674052 11.951441593 0.000000000 0 0 0 + 232 1 2 2.100000 -11.004185739 13.528652530 -2.679766593 1 0 0 + 233 1 2 2.100000 -11.096851321 10.581713780 -2.686199476 1 0 0 + 234 1 3 -1.050000 -10.811023175 13.453596621 -1.061430252 1 0 0 + 235 1 3 -1.050000 -11.250362159 10.709212761 -1.064187192 1 0 0 + 236 1 4 -0.950000 6.829377308 11.740675564 -0.993425143 0 0 0 + 237 1 3 -1.050000 8.154645396 10.025390659 -3.298245183 0 0 0 + 238 1 3 -1.050000 -10.798053204 12.046196033 -3.293650032 1 0 0 + 239 1 3 -1.050000 -9.929431719 9.540918645 -3.055632561 1 0 0 + 240 1 5 0.425000 5.737827050 11.747534078 -1.194847627 0 0 0 + 241 1 1 1.575000 -7.676837681 10.463114961 0.000000000 1 0 0 + 242 1 2 2.100000 -6.858643281 17.851726646 2.679766593 1 0 0 + 243 1 2 2.100000 -6.822312461 11.832842774 2.686199476 1 0 0 + 244 1 3 -1.050000 -7.108140607 8.960959933 1.061430252 1 0 0 + 245 1 3 -1.050000 -6.668801623 11.705343793 1.064187192 1 0 0 + 246 1 4 -0.950000 -9.268540937 10.673880990 0.993425143 1 0 0 + 247 1 3 -1.050000 -10.593809026 12.389165895 3.298245183 1 0 0 + 248 1 3 -1.050000 -7.121110579 10.368360521 3.293650032 1 0 0 + 249 1 3 -1.050000 -7.989732063 12.873637909 3.055632561 1 0 0 + 250 1 5 0.425000 -8.176990680 10.667022476 1.194847627 1 0 0 + 251 1 1 1.575000 -5.068670377 14.946026272 0.000000000 1 0 0 + 252 1 2 2.100000 -9.466810586 13.368815335 2.679766593 1 0 0 + 253 1 2 2.100000 -9.374145004 16.315754084 2.686199476 1 0 0 + 254 1 3 -1.050000 -9.659973150 13.443871244 1.061430252 1 0 0 + 255 1 3 -1.050000 -9.220634165 16.188255104 1.064187192 1 0 0 + 256 1 4 -0.950000 -6.660373633 15.156792301 0.993425143 1 0 0 + 257 1 3 -1.050000 -7.985641721 16.872077205 3.298245183 1 0 0 + 258 1 3 -1.050000 -9.672943121 14.851271831 3.293650032 1 0 0 + 259 1 3 -1.050000 -10.541564606 17.356549220 3.055632561 1 0 0 + 260 1 5 0.425000 -5.568823375 15.149933786 1.194847627 1 0 0 + 261 1 1 1.575000 -7.634158796 16.434352904 0.000000000 1 0 0 + 262 1 2 2.100000 -8.452353196 9.045741219 -2.679766593 1 0 0 + 263 1 2 2.100000 -8.488684016 15.064625091 -2.686199476 1 0 0 + 264 1 3 -1.050000 -8.202855871 17.936507931 -1.061430252 1 0 0 + 265 1 3 -1.050000 -8.642194855 15.192124071 -1.064187192 1 0 0 + 266 1 4 -0.950000 -6.042455540 16.223586875 -0.993425143 1 0 0 + 267 1 3 -1.050000 -4.717187452 14.508301970 -3.298245183 1 0 0 + 268 1 3 -1.050000 -8.189885899 16.529107344 -3.293650032 1 0 0 + 269 1 3 -1.050000 -7.321264415 14.023829955 -3.055632561 1 0 0 + 270 1 5 0.425000 -7.134005798 16.230445389 -1.194847627 1 0 0 + 271 1 1 1.575000 -10.242326101 11.951441593 0.000000000 1 0 0 + 272 1 2 2.100000 -5.844185892 13.528652530 -2.679766593 1 0 0 + 273 1 2 2.100000 -5.936851473 10.581713780 -2.686199476 1 0 0 + 274 1 3 -1.050000 -5.651023328 13.453596621 -1.061430252 1 0 0 + 275 1 3 -1.050000 -6.090362312 10.709212761 -1.064187192 1 0 0 + 276 1 4 -0.950000 -8.650622845 11.740675564 -0.993425143 1 0 0 + 277 1 3 -1.050000 -7.325354757 10.025390659 -3.298245183 1 0 0 + 278 1 3 -1.050000 -5.638053356 12.046196033 -3.293650032 1 0 0 + 279 1 3 -1.050000 -4.769431872 9.540918645 -3.055632561 1 0 0 + 280 1 5 0.425000 -9.742173103 11.747534078 -1.194847627 1 0 0 + 281 1 1 1.575000 -2.516837834 10.463114961 0.000000000 1 0 0 + 282 1 2 2.100000 -1.698643434 17.851726646 2.679766593 1 0 0 + 283 1 2 2.100000 -1.662312614 11.832842774 2.686199476 1 0 0 + 284 1 3 -1.050000 -1.948140759 8.960959933 1.061430252 1 0 0 + 285 1 3 -1.050000 -1.508801775 11.705343793 1.064187192 1 0 0 + 286 1 4 -0.950000 -4.108541090 10.673880990 0.993425143 1 0 0 + 287 1 3 -1.050000 -5.433809178 12.389165895 3.298245183 1 0 0 + 288 1 3 -1.050000 -1.961110731 10.368360521 3.293650032 1 0 0 + 289 1 3 -1.050000 -2.829732216 12.873637909 3.055632561 1 0 0 + 290 1 5 0.425000 -3.016990832 10.667022476 1.194847627 1 0 0 + 291 1 1 1.575000 0.091329471 14.946026272 0.000000000 1 0 0 + 292 1 2 2.100000 -4.306810738 13.368815335 2.679766593 1 0 0 + 293 1 2 2.100000 -4.214145157 16.315754084 2.686199476 1 0 0 + 294 1 3 -1.050000 -4.499973302 13.443871244 1.061430252 1 0 0 + 295 1 3 -1.050000 -4.060634318 16.188255104 1.064187192 1 0 0 + 296 1 4 -0.950000 -1.500373785 15.156792301 0.993425143 1 0 0 + 297 1 3 -1.050000 -2.825641874 16.872077205 3.298245183 1 0 0 + 298 1 3 -1.050000 -4.512943274 14.851271831 3.293650032 1 0 0 + 299 1 3 -1.050000 -5.381564758 17.356549220 3.055632561 1 0 0 + 300 1 5 0.425000 -0.408823528 15.149933786 1.194847627 1 0 0 + 301 1 1 1.575000 -2.474158949 16.434352904 0.000000000 1 0 0 + 302 1 2 2.100000 -3.292353349 9.045741219 -2.679766593 1 0 0 + 303 1 2 2.100000 -3.328684169 15.064625091 -2.686199476 1 0 0 + 304 1 3 -1.050000 -3.042856023 17.936507931 -1.061430252 1 0 0 + 305 1 3 -1.050000 -3.482195007 15.192124071 -1.064187192 1 0 0 + 306 1 4 -0.950000 -0.882455693 16.223586875 -0.993425143 1 0 0 + 307 1 3 -1.050000 0.442812395 14.508301970 -3.298245183 1 0 0 + 308 1 3 -1.050000 -3.029886052 16.529107344 -3.293650032 1 0 0 + 309 1 3 -1.050000 -2.161264567 14.023829955 -3.055632561 1 0 0 + 310 1 5 0.425000 -1.974005950 16.230445389 -1.194847627 1 0 0 + 311 1 1 1.575000 -5.082326253 11.951441593 0.000000000 1 0 0 + 312 1 2 2.100000 -0.684186044 13.528652530 -2.679766593 1 0 0 + 313 1 2 2.100000 -0.776851626 10.581713780 -2.686199476 1 0 0 + 314 1 3 -1.050000 -0.491023481 13.453596621 -1.061430252 1 0 0 + 315 1 3 -1.050000 -0.930362465 10.709212761 -1.064187192 1 0 0 + 316 1 4 -0.950000 -3.490622997 11.740675564 -0.993425143 1 0 0 + 317 1 3 -1.050000 -2.165354909 10.025390659 -3.298245183 1 0 0 + 318 1 3 -1.050000 -0.478053509 12.046196033 -3.293650032 1 0 0 + 319 1 3 -1.050000 0.390567976 9.540918645 -3.055632561 1 0 0 + 320 1 5 0.425000 -4.582173255 11.747534078 -1.194847627 1 0 0 + 321 1 1 1.575000 3.063153909 -16.434354493 0.000000000 0 1 0 + 322 1 2 2.100000 3.881348309 -9.045742808 2.679766593 0 1 0 + 323 1 2 2.100000 3.917679129 -15.064626680 2.686199476 0 1 0 + 324 1 3 -1.050000 3.268194460 17.926782555 1.061430252 0 0 0 + 325 1 3 -1.050000 4.071189967 -15.192125660 1.064187192 0 1 0 + 326 1 4 -0.950000 1.471450653 -16.223588464 0.993425143 0 1 0 + 327 1 3 -1.050000 0.146182564 -14.508303559 3.298245183 0 1 0 + 328 1 3 -1.050000 3.618881011 -16.529108933 3.293650032 0 1 0 + 329 1 3 -1.050000 2.750259527 -14.023831544 3.055632561 0 1 0 + 330 1 5 0.425000 2.563000910 -16.230446978 1.194847627 0 1 0 + 331 1 1 1.575000 5.671321213 -11.951443182 0.000000000 0 1 0 + 332 1 2 2.100000 1.273181004 -13.528654119 2.679766593 0 1 0 + 333 1 2 2.100000 1.365846586 -10.581715369 2.686199476 0 1 0 + 334 1 3 -1.050000 1.080018440 -13.453598210 1.061430252 0 1 0 + 335 1 3 -1.050000 1.519357425 -10.709214349 1.064187192 0 1 0 + 336 1 4 -0.950000 4.079617957 -11.740677153 0.993425143 0 1 0 + 337 1 3 -1.050000 2.754349869 -10.025392248 3.298245183 0 1 0 + 338 1 3 -1.050000 1.067048469 -12.046197622 3.293650032 0 1 0 + 339 1 3 -1.050000 0.198426984 -9.540920234 3.055632561 0 1 0 + 340 1 5 0.425000 5.171168215 -11.747535667 1.194847627 0 1 0 + 341 1 1 1.575000 3.105832794 -10.463116550 0.000000000 0 1 0 + 342 1 2 2.100000 2.287638394 -17.851728235 -2.679766593 0 1 0 + 343 1 2 2.100000 2.251307574 -11.832844363 -2.686199476 0 1 0 + 344 1 3 -1.050000 2.537135719 -8.960961522 -1.061430252 0 1 0 + 345 1 3 -1.050000 2.097796735 -11.705345382 -1.064187192 0 1 0 + 346 1 4 -0.950000 4.697536050 -10.673882579 -0.993425143 0 1 0 + 347 1 3 -1.050000 6.022804138 -12.389167484 -3.298245183 0 1 0 + 348 1 3 -1.050000 2.550105691 -10.368362109 -3.293650032 0 1 0 + 349 1 3 -1.050000 3.418727175 -12.873639498 -3.055632561 0 1 0 + 350 1 5 0.425000 3.605985792 -10.667024064 -1.194847627 0 1 0 + 351 1 1 1.575000 0.497665489 -14.946027861 0.000000000 0 1 0 + 352 1 2 2.100000 4.895805698 -13.368816924 -2.679766593 0 1 0 + 353 1 2 2.100000 4.803140117 -16.315755673 -2.686199476 0 1 0 + 354 1 3 -1.050000 5.088968262 -13.443872833 -1.061430252 0 1 0 + 355 1 3 -1.050000 4.649629278 -16.188256693 -1.064187192 0 1 0 + 356 1 4 -0.950000 2.089368745 -15.156793890 -0.993425143 0 1 0 + 357 1 3 -1.050000 3.414636833 -16.872078794 -3.298245183 0 1 0 + 358 1 3 -1.050000 5.101938234 -14.851273420 -3.293650032 0 1 0 + 359 1 3 -1.050000 5.970559718 -17.356550809 -3.055632561 0 1 0 + 360 1 5 0.425000 0.997818487 -15.149935375 -1.194847627 0 1 0 + 361 1 1 1.575000 8.223153756 -16.434354493 0.000000000 0 1 0 + 362 1 2 2.100000 -11.598651844 -9.045742808 2.679766593 1 1 0 + 363 1 2 2.100000 -11.562321024 -15.064626680 2.686199476 1 1 0 + 364 1 3 -1.050000 -12.211805692 17.926782555 1.061430252 1 0 0 + 365 1 3 -1.050000 -11.408810185 -15.192125660 1.064187192 1 1 0 + 366 1 4 -0.950000 6.631450500 -16.223588464 0.993425143 0 1 0 + 367 1 3 -1.050000 5.306182412 -14.508303559 3.298245183 0 1 0 + 368 1 3 -1.050000 -11.861119141 -16.529108933 3.293650032 1 1 0 + 369 1 3 -1.050000 7.910259374 -14.023831544 3.055632561 0 1 0 + 370 1 5 0.425000 7.723000758 -16.230446978 1.194847627 0 1 0 + 371 1 1 1.575000 -9.808678939 -11.951443182 0.000000000 1 1 0 + 372 1 2 2.100000 6.433180852 -13.528654119 2.679766593 0 1 0 + 373 1 2 2.100000 6.525846433 -10.581715369 2.686199476 0 1 0 + 374 1 3 -1.050000 6.240018288 -13.453598210 1.061430252 0 1 0 + 375 1 3 -1.050000 6.679357272 -10.709214349 1.064187192 0 1 0 + 376 1 4 -0.950000 -11.400382195 -11.740677153 0.993425143 1 1 0 + 377 1 3 -1.050000 7.914349716 -10.025392248 3.298245183 0 1 0 + 378 1 3 -1.050000 6.227048316 -12.046197622 3.293650032 0 1 0 + 379 1 3 -1.050000 5.358426832 -9.540920234 3.055632561 0 1 0 + 380 1 5 0.425000 -10.308831938 -11.747535667 1.194847627 1 1 0 + 381 1 1 1.575000 8.265832641 -10.463116550 0.000000000 0 1 0 + 382 1 2 2.100000 7.447638241 -17.851728235 -2.679766593 0 1 0 + 383 1 2 2.100000 7.411307421 -11.832844363 -2.686199476 0 1 0 + 384 1 3 -1.050000 7.697135567 -8.960961522 -1.061430252 0 1 0 + 385 1 3 -1.050000 7.257796583 -11.705345382 -1.064187192 0 1 0 + 386 1 4 -0.950000 -10.782464103 -10.673882579 -0.993425143 1 1 0 + 387 1 3 -1.050000 -9.457196015 -12.389167484 -3.298245183 1 1 0 + 388 1 3 -1.050000 7.710105538 -10.368362109 -3.293650032 0 1 0 + 389 1 3 -1.050000 8.578727023 -12.873639498 -3.055632561 0 1 0 + 390 1 5 0.425000 8.765985640 -10.667024064 -1.194847627 0 1 0 + 391 1 1 1.575000 5.657665337 -14.946027861 0.000000000 0 1 0 + 392 1 2 2.100000 -10.584194454 -13.368816924 -2.679766593 1 1 0 + 393 1 2 2.100000 -10.676860036 -16.315755673 -2.686199476 1 1 0 + 394 1 3 -1.050000 -10.391031891 -13.443872833 -1.061430252 1 1 0 + 395 1 3 -1.050000 -10.830370875 -16.188256693 -1.064187192 1 1 0 + 396 1 4 -0.950000 7.249368593 -15.156793890 -0.993425143 0 1 0 + 397 1 3 -1.050000 8.574636681 -16.872078794 -3.298245183 0 1 0 + 398 1 3 -1.050000 -10.378061919 -14.851273420 -3.293650032 1 1 0 + 399 1 3 -1.050000 -9.509440434 -17.356550809 -3.055632561 1 1 0 + 400 1 5 0.425000 6.157818335 -15.149935375 -1.194847627 0 1 0 + 401 1 1 1.575000 -7.256846397 -16.434354493 0.000000000 1 1 0 + 402 1 2 2.100000 -6.438651996 -9.045742808 2.679766593 1 1 0 + 403 1 2 2.100000 -6.402321176 -15.064626680 2.686199476 1 1 0 + 404 1 3 -1.050000 -7.051805845 17.926782555 1.061430252 1 0 0 + 405 1 3 -1.050000 -6.248810338 -15.192125660 1.064187192 1 1 0 + 406 1 4 -0.950000 -8.848549652 -16.223588464 0.993425143 1 1 0 + 407 1 3 -1.050000 -10.173817741 -14.508303559 3.298245183 1 1 0 + 408 1 3 -1.050000 -6.701119294 -16.529108933 3.293650032 1 1 0 + 409 1 3 -1.050000 -7.569740778 -14.023831544 3.055632561 1 1 0 + 410 1 5 0.425000 -7.756999395 -16.230446978 1.194847627 1 1 0 + 411 1 1 1.575000 -4.648679092 -11.951443182 0.000000000 1 1 0 + 412 1 2 2.100000 -9.046819301 -13.528654119 2.679766593 1 1 0 + 413 1 2 2.100000 -8.954153719 -10.581715369 2.686199476 1 1 0 + 414 1 3 -1.050000 -9.239981865 -13.453598210 1.061430252 1 1 0 + 415 1 3 -1.050000 -8.800642881 -10.709214349 1.064187192 1 1 0 + 416 1 4 -0.950000 -6.240382348 -11.740677153 0.993425143 1 1 0 + 417 1 3 -1.050000 -7.565650436 -10.025392248 3.298245183 1 1 0 + 418 1 3 -1.050000 -9.252951837 -12.046197622 3.293650032 1 1 0 + 419 1 3 -1.050000 -10.121573321 -9.540920234 3.055632561 1 1 0 + 420 1 5 0.425000 -5.148832090 -11.747535667 1.194847627 1 1 0 + 421 1 1 1.575000 -7.214167511 -10.463116550 0.000000000 1 1 0 + 422 1 2 2.100000 -8.032361912 -17.851728235 -2.679766593 1 1 0 + 423 1 2 2.100000 -8.068692731 -11.832844363 -2.686199476 1 1 0 + 424 1 3 -1.050000 -7.782864586 -8.960961522 -1.061430252 1 1 0 + 425 1 3 -1.050000 -8.222203570 -11.705345382 -1.064187192 1 1 0 + 426 1 4 -0.950000 -5.622464255 -10.673882579 -0.993425143 1 1 0 + 427 1 3 -1.050000 -4.297196167 -12.389167484 -3.298245183 1 1 0 + 428 1 3 -1.050000 -7.769894614 -10.368362109 -3.293650032 1 1 0 + 429 1 3 -1.050000 -6.901273130 -12.873639498 -3.055632561 1 1 0 + 430 1 5 0.425000 -6.714014513 -10.667024064 -1.194847627 1 1 0 + 431 1 1 1.575000 -9.822334816 -14.946027861 0.000000000 1 1 0 + 432 1 2 2.100000 -5.424194607 -13.368816924 -2.679766593 1 1 0 + 433 1 2 2.100000 -5.516860189 -16.315755673 -2.686199476 1 1 0 + 434 1 3 -1.050000 -5.231032043 -13.443872833 -1.061430252 1 1 0 + 435 1 3 -1.050000 -5.670371027 -16.188256693 -1.064187192 1 1 0 + 436 1 4 -0.950000 -8.230631560 -15.156793890 -0.993425143 1 1 0 + 437 1 3 -1.050000 -6.905363472 -16.872078794 -3.298245183 1 1 0 + 438 1 3 -1.050000 -5.218062071 -14.851273420 -3.293650032 1 1 0 + 439 1 3 -1.050000 -4.349440587 -17.356550809 -3.055632561 1 1 0 + 440 1 5 0.425000 -9.322181818 -15.149935375 -1.194847627 1 1 0 + 441 1 1 1.575000 -2.096846549 -16.434354493 0.000000000 1 1 0 + 442 1 2 2.100000 -1.278652149 -9.045742808 2.679766593 1 1 0 + 443 1 2 2.100000 -1.242321329 -15.064626680 2.686199476 1 1 0 + 444 1 3 -1.050000 -1.891805998 17.926782555 1.061430252 1 0 0 + 445 1 3 -1.050000 -1.088810490 -15.192125660 1.064187192 1 1 0 + 446 1 4 -0.950000 -3.688549805 -16.223588464 0.993425143 1 1 0 + 447 1 3 -1.050000 -5.013817893 -14.508303559 3.298245183 1 1 0 + 448 1 3 -1.050000 -1.541119446 -16.529108933 3.293650032 1 1 0 + 449 1 3 -1.050000 -2.409740931 -14.023831544 3.055632561 1 1 0 + 450 1 5 0.425000 -2.596999547 -16.230446978 1.194847627 1 1 0 + 451 1 1 1.575000 0.511320755 -11.951443182 0.000000000 1 1 0 + 452 1 2 2.100000 -3.886819453 -13.528654119 2.679766593 1 1 0 + 453 1 2 2.100000 -3.794153872 -10.581715369 2.686199476 1 1 0 + 454 1 3 -1.050000 -4.079982017 -13.453598210 1.061430252 1 1 0 + 455 1 3 -1.050000 -3.640643033 -10.709214349 1.064187192 1 1 0 + 456 1 4 -0.950000 -1.080382500 -11.740677153 0.993425143 1 1 0 + 457 1 3 -1.050000 -2.405650589 -10.025392248 3.298245183 1 1 0 + 458 1 3 -1.050000 -4.092951989 -12.046197622 3.293650032 1 1 0 + 459 1 3 -1.050000 -4.961573474 -9.540920234 3.055632561 1 1 0 + 460 1 5 0.425000 0.011167757 -11.747535667 1.194847627 1 1 0 + 461 1 1 1.575000 -2.054167664 -10.463116550 0.000000000 1 1 0 + 462 1 2 2.100000 -2.872362064 -17.851728235 -2.679766593 1 1 0 + 463 1 2 2.100000 -2.908692884 -11.832844363 -2.686199476 1 1 0 + 464 1 3 -1.050000 -2.622864739 -8.960961522 -1.061430252 1 1 0 + 465 1 3 -1.050000 -3.062203723 -11.705345382 -1.064187192 1 1 0 + 466 1 4 -0.950000 -0.462464408 -10.673882579 -0.993425143 1 1 0 + 467 1 3 -1.050000 0.862803680 -12.389167484 -3.298245183 1 1 0 + 468 1 3 -1.050000 -2.609894767 -10.368362109 -3.293650032 1 1 0 + 469 1 3 -1.050000 -1.741273282 -12.873639498 -3.055632561 1 1 0 + 470 1 5 0.425000 -1.554014666 -10.667024064 -1.194847627 1 1 0 + 471 1 1 1.575000 -4.662334969 -14.946027861 0.000000000 1 1 0 + 472 1 2 2.100000 -0.264194760 -13.368816924 -2.679766593 1 1 0 + 473 1 2 2.100000 -0.356860341 -16.315755673 -2.686199476 1 1 0 + 474 1 3 -1.050000 -0.071032196 -13.443872833 -1.061430252 1 1 0 + 475 1 3 -1.050000 -0.510371180 -16.188256693 -1.064187192 1 1 0 + 476 1 4 -0.950000 -3.070631713 -15.156793890 -0.993425143 1 1 0 + 477 1 3 -1.050000 -1.745363624 -16.872078794 -3.298245183 1 1 0 + 478 1 3 -1.050000 -0.058062224 -14.851273420 -3.293650032 1 1 0 + 479 1 3 -1.050000 0.810559260 -17.356550809 -3.055632561 1 1 0 + 480 1 5 0.425000 -4.162181970 -15.149935375 -1.194847627 1 1 0 + 481 1 1 1.575000 3.119488670 -7.468531871 0.000000000 0 1 0 + 482 1 2 2.100000 3.937683071 -0.079920186 2.679766593 0 1 0 + 483 1 2 2.100000 3.974013891 -6.098804058 2.686199476 0 1 0 + 484 1 3 -1.050000 3.688185745 -8.970686899 1.061430252 0 1 0 + 485 1 3 -1.050000 4.127524729 -6.226303039 1.064187192 0 1 0 + 486 1 4 -0.950000 1.527785415 -7.257765842 0.993425143 0 1 0 + 487 1 3 -1.050000 0.202517326 -5.542480937 3.298245183 0 1 0 + 488 1 3 -1.050000 3.675215773 -7.563286311 3.293650032 0 1 0 + 489 1 3 -1.050000 2.806594289 -5.058008923 3.055632561 0 1 0 + 490 1 5 0.425000 2.619335672 -7.264624356 1.194847627 0 1 0 + 491 1 1 1.575000 5.727655975 -2.985620560 0.000000000 0 1 0 + 492 1 2 2.100000 1.329515766 -4.562831497 2.679766593 0 1 0 + 493 1 2 2.100000 1.422181348 -1.615892747 2.686199476 0 1 0 + 494 1 3 -1.050000 1.136353202 -4.487775588 1.061430252 0 1 0 + 495 1 3 -1.050000 1.575692186 -1.743391728 1.064187192 0 1 0 + 496 1 4 -0.950000 4.135952719 -2.774854531 0.993425143 0 1 0 + 497 1 3 -1.050000 2.810684631 -1.059569627 3.298245183 0 1 0 + 498 1 3 -1.050000 1.123383230 -3.080375001 3.293650032 0 1 0 + 499 1 3 -1.050000 0.254761746 -0.575097612 3.055632561 0 1 0 + 500 1 5 0.425000 5.227502977 -2.781713046 1.194847627 0 1 0 + 501 1 1 1.575000 3.162167556 -1.497293928 0.000000000 0 1 0 + 502 1 2 2.100000 2.343973155 -8.885905613 -2.679766593 0 1 0 + 503 1 2 2.100000 2.307642336 -2.867021741 -2.686199476 0 1 0 + 504 1 3 -1.050000 2.593470481 0.004861099 -1.061430252 0 1 0 + 505 1 3 -1.050000 2.154131497 -2.739522761 -1.064187192 0 1 0 + 506 1 4 -0.950000 4.753870812 -1.708059957 -0.993425143 0 1 0 + 507 1 3 -1.050000 6.079138900 -3.423344862 -3.298245183 0 1 0 + 508 1 3 -1.050000 2.606440453 -1.402539488 -3.293650032 0 1 0 + 509 1 3 -1.050000 3.475061937 -3.907816877 -3.055632561 0 1 0 + 510 1 5 0.425000 3.662320554 -1.701201443 -1.194847627 0 1 0 + 511 1 1 1.575000 0.554000251 -5.980205239 0.000000000 0 1 0 + 512 1 2 2.100000 4.952140460 -4.402994302 -2.679766593 0 1 0 + 513 1 2 2.100000 4.859474878 -7.349933052 -2.686199476 0 1 0 + 514 1 3 -1.050000 5.145303024 -4.478050211 -1.061430252 0 1 0 + 515 1 3 -1.050000 4.705964040 -7.222434071 -1.064187192 0 1 0 + 516 1 4 -0.950000 2.145703507 -6.190971268 -0.993425143 0 1 0 + 517 1 3 -1.050000 3.470971595 -7.906256173 -3.298245183 0 1 0 + 518 1 3 -1.050000 5.158272996 -5.885450799 -3.293650032 0 1 0 + 519 1 3 -1.050000 6.026894480 -8.390728187 -3.055632561 0 1 0 + 520 1 5 0.425000 1.054153249 -6.184112754 -1.194847627 0 1 0 + 521 1 1 1.575000 8.279488518 -7.468531871 0.000000000 0 1 0 + 522 1 2 2.100000 -11.542317082 -0.079920186 2.679766593 1 1 0 + 523 1 2 2.100000 -11.505986262 -6.098804058 2.686199476 1 1 0 + 524 1 3 -1.050000 -11.791814408 -8.970686899 1.061430252 1 1 0 + 525 1 3 -1.050000 -11.352475423 -6.226303039 1.064187192 1 1 0 + 526 1 4 -0.950000 6.687785262 -7.257765842 0.993425143 0 1 0 + 527 1 3 -1.050000 5.362517174 -5.542480937 3.298245183 0 1 0 + 528 1 3 -1.050000 -11.804784379 -7.563286311 3.293650032 1 1 0 + 529 1 3 -1.050000 -12.673405864 -5.058008923 3.055632561 1 1 0 + 530 1 5 0.425000 7.779335520 -7.264624356 1.194847627 0 1 0 + 531 1 1 1.575000 -9.752344178 -2.985620560 0.000000000 1 1 0 + 532 1 2 2.100000 6.489515613 -4.562831497 2.679766593 0 1 0 + 533 1 2 2.100000 6.582181195 -1.615892747 2.686199476 0 1 0 + 534 1 3 -1.050000 6.296353050 -4.487775588 1.061430252 0 1 0 + 535 1 3 -1.050000 6.735692034 -1.743391728 1.064187192 0 1 0 + 536 1 4 -0.950000 -11.344047433 -2.774854531 0.993425143 1 1 0 + 537 1 3 -1.050000 -12.669315522 -1.059569627 3.298245183 1 1 0 + 538 1 3 -1.050000 6.283383078 -3.080375001 3.293650032 0 1 0 + 539 1 3 -1.050000 5.414761593 -0.575097612 3.055632561 0 1 0 + 540 1 5 0.425000 -10.252497176 -2.781713046 1.194847627 1 1 0 + 541 1 1 1.575000 8.322167403 -1.497293928 0.000000000 0 1 0 + 542 1 2 2.100000 7.503973003 -8.885905613 -2.679766593 0 1 0 + 543 1 2 2.100000 7.467642183 -2.867021741 -2.686199476 0 1 0 + 544 1 3 -1.050000 7.753470328 0.004861099 -1.061430252 0 1 0 + 545 1 3 -1.050000 7.314131344 -2.739522761 -1.064187192 0 1 0 + 546 1 4 -0.950000 -10.726129341 -1.708059957 -0.993425143 1 1 0 + 547 1 3 -1.050000 -9.400861253 -3.423344862 -3.298245183 1 1 0 + 548 1 3 -1.050000 7.766440300 -1.402539488 -3.293650032 0 1 0 + 549 1 3 -1.050000 8.635061785 -3.907816877 -3.055632561 0 1 0 + 550 1 5 0.425000 -11.817679599 -1.701201443 -1.194847627 1 1 0 + 551 1 1 1.575000 5.714000098 -5.980205239 0.000000000 0 1 0 + 552 1 2 2.100000 -10.527859693 -4.402994302 -2.679766593 1 1 0 + 553 1 2 2.100000 -10.620525274 -7.349933052 -2.686199476 1 1 0 + 554 1 3 -1.050000 -10.334697129 -4.478050211 -1.061430252 1 1 0 + 555 1 3 -1.050000 -10.774036113 -7.222434071 -1.064187192 1 1 0 + 556 1 4 -0.950000 7.305703354 -6.190971268 -0.993425143 0 1 0 + 557 1 3 -1.050000 8.630971443 -7.906256173 -3.298245183 0 1 0 + 558 1 3 -1.050000 -10.321727157 -5.885450799 -3.293650032 1 1 0 + 559 1 3 -1.050000 -9.453105673 -8.390728187 -3.055632561 1 1 0 + 560 1 5 0.425000 6.214153097 -6.184112754 -1.194847627 0 1 0 + 561 1 1 1.575000 -7.200511635 -7.468531871 0.000000000 1 1 0 + 562 1 2 2.100000 -6.382317234 -0.079920186 2.679766593 1 1 0 + 563 1 2 2.100000 -6.345986415 -6.098804058 2.686199476 1 1 0 + 564 1 3 -1.050000 -6.631814560 -8.970686899 1.061430252 1 1 0 + 565 1 3 -1.050000 -6.192475576 -6.226303039 1.064187192 1 1 0 + 566 1 4 -0.950000 -8.792214891 -7.257765842 0.993425143 1 1 0 + 567 1 3 -1.050000 -10.117482979 -5.542480937 3.298245183 1 1 0 + 568 1 3 -1.050000 -6.644784532 -7.563286311 3.293650032 1 1 0 + 569 1 3 -1.050000 -7.513406016 -5.058008923 3.055632561 1 1 0 + 570 1 5 0.425000 -7.700664633 -7.264624356 1.194847627 1 1 0 + 571 1 1 1.575000 -4.592344330 -2.985620560 0.000000000 1 1 0 + 572 1 2 2.100000 -8.990484539 -4.562831497 2.679766593 1 1 0 + 573 1 2 2.100000 -8.897818957 -1.615892747 2.686199476 1 1 0 + 574 1 3 -1.050000 -9.183647103 -4.487775588 1.061430252 1 1 0 + 575 1 3 -1.050000 -8.744308119 -1.743391728 1.064187192 1 1 0 + 576 1 4 -0.950000 -6.184047586 -2.774854531 0.993425143 1 1 0 + 577 1 3 -1.050000 -7.509315674 -1.059569627 3.298245183 1 1 0 + 578 1 3 -1.050000 -9.196617075 -3.080375001 3.293650032 1 1 0 + 579 1 3 -1.050000 -10.065238559 -0.575097612 3.055632561 1 1 0 + 580 1 5 0.425000 -5.092497328 -2.781713046 1.194847627 1 1 0 + 581 1 1 1.575000 -7.157832749 -1.497293928 0.000000000 1 1 0 + 582 1 2 2.100000 -7.976027150 -8.885905613 -2.679766593 1 1 0 + 583 1 2 2.100000 -8.012357970 -2.867021741 -2.686199476 1 1 0 + 584 1 3 -1.050000 -7.726529824 0.004861099 -1.061430252 1 1 0 + 585 1 3 -1.050000 -8.165868808 -2.739522761 -1.064187192 1 1 0 + 586 1 4 -0.950000 -5.566129494 -1.708059957 -0.993425143 1 1 0 + 587 1 3 -1.050000 -4.240861405 -3.423344862 -3.298245183 1 1 0 + 588 1 3 -1.050000 -7.713559852 -1.402539488 -3.293650032 1 1 0 + 589 1 3 -1.050000 -6.844938368 -3.907816877 -3.055632561 1 1 0 + 590 1 5 0.425000 -6.657679751 -1.701201443 -1.194847627 1 1 0 + 591 1 1 1.575000 -9.766000054 -5.980205239 0.000000000 1 1 0 + 592 1 2 2.100000 -5.367859845 -4.402994302 -2.679766593 1 1 0 + 593 1 2 2.100000 -5.460525427 -7.349933052 -2.686199476 1 1 0 + 594 1 3 -1.050000 -5.174697281 -4.478050211 -1.061430252 1 1 0 + 595 1 3 -1.050000 -5.614036265 -7.222434071 -1.064187192 1 1 0 + 596 1 4 -0.950000 -8.174296798 -6.190971268 -0.993425143 1 1 0 + 597 1 3 -1.050000 -6.849028710 -7.906256173 -3.298245183 1 1 0 + 598 1 3 -1.050000 -5.161727309 -5.885450799 -3.293650032 1 1 0 + 599 1 3 -1.050000 -4.293105825 -8.390728187 -3.055632561 1 1 0 + 600 1 5 0.425000 -9.265847056 -6.184112754 -1.194847627 1 1 0 + 601 1 1 1.575000 -2.040511787 -7.468531871 0.000000000 1 1 0 + 602 1 2 2.100000 -1.222317387 -0.079920186 2.679766593 1 1 0 + 603 1 2 2.100000 -1.185986567 -6.098804058 2.686199476 1 1 0 + 604 1 3 -1.050000 -1.471814713 -8.970686899 1.061430252 1 1 0 + 605 1 3 -1.050000 -1.032475729 -6.226303039 1.064187192 1 1 0 + 606 1 4 -0.950000 -3.632215043 -7.257765842 0.993425143 1 1 0 + 607 1 3 -1.050000 -4.957483132 -5.542480937 3.298245183 1 1 0 + 608 1 3 -1.050000 -1.484784685 -7.563286311 3.293650032 1 1 0 + 609 1 3 -1.050000 -2.353406169 -5.058008923 3.055632561 1 1 0 + 610 1 5 0.425000 -2.540664786 -7.264624356 1.194847627 1 1 0 + 611 1 1 1.575000 0.567655517 -2.985620560 0.000000000 1 1 0 + 612 1 2 2.100000 -3.830484692 -4.562831497 2.679766593 1 1 0 + 613 1 2 2.100000 -3.737819110 -1.615892747 2.686199476 1 1 0 + 614 1 3 -1.050000 -4.023647256 -4.487775588 1.061430252 1 1 0 + 615 1 3 -1.050000 -3.584308271 -1.743391728 1.064187192 1 1 0 + 616 1 4 -0.950000 -1.024047739 -2.774854531 0.993425143 1 1 0 + 617 1 3 -1.050000 -2.349315827 -1.059569627 3.298245183 1 1 0 + 618 1 3 -1.050000 -4.036617227 -3.080375001 3.293650032 1 1 0 + 619 1 3 -1.050000 -4.905238712 -0.575097612 3.055632561 1 1 0 + 620 1 5 0.425000 0.067502519 -2.781713046 1.194847627 1 1 0 + 621 1 1 1.575000 -1.997832902 -1.497293928 0.000000000 1 1 0 + 622 1 2 2.100000 -2.816027302 -8.885905613 -2.679766593 1 1 0 + 623 1 2 2.100000 -2.852358122 -2.867021741 -2.686199476 1 1 0 + 624 1 3 -1.050000 -2.566529977 0.004861099 -1.061430252 1 1 0 + 625 1 3 -1.050000 -3.005868961 -2.739522761 -1.064187192 1 1 0 + 626 1 4 -0.950000 -0.406129646 -1.708059957 -0.993425143 1 1 0 + 627 1 3 -1.050000 0.919138442 -3.423344862 -3.298245183 1 1 0 + 628 1 3 -1.050000 -2.553560005 -1.402539488 -3.293650032 1 1 0 + 629 1 3 -1.050000 -1.684938521 -3.907816877 -3.055632561 1 1 0 + 630 1 5 0.425000 -1.497679904 -1.701201443 -1.194847627 1 1 0 + 631 1 1 1.575000 -4.606000207 -5.980205239 0.000000000 1 1 0 + 632 1 2 2.100000 -0.207859998 -4.402994302 -2.679766593 1 1 0 + 633 1 2 2.100000 -0.300525579 -7.349933052 -2.686199476 1 1 0 + 634 1 3 -1.050000 -0.014697434 -4.478050211 -1.061430252 1 1 0 + 635 1 3 -1.050000 -0.454036418 -7.222434071 -1.064187192 1 1 0 + 636 1 4 -0.950000 -3.014296951 -6.190971268 -0.993425143 1 1 0 + 637 1 3 -1.050000 -1.689028863 -7.906256173 -3.298245183 1 1 0 + 638 1 3 -1.050000 -0.001727462 -5.885450799 -3.293650032 1 1 0 + 639 1 3 -1.050000 0.866894022 -8.390728187 -3.055632561 1 1 0 + 640 1 5 0.425000 -4.105847208 -6.184112754 -1.194847627 1 1 0 + 641 1 1 1.575000 0.889889112 1.315464043 9.189872068 0 0 0 + 642 1 2 2.100000 5.101961261 8.478737052 -6.523590700 0 0 1 + 643 1 2 2.100000 5.138292081 2.459853180 -6.517157818 0 0 1 + 644 1 3 -1.050000 4.852463935 -0.412029660 -8.141927041 0 0 1 + 645 1 3 -1.050000 5.291802919 2.332354200 -8.139170101 0 0 1 + 646 1 4 -0.950000 2.692063605 1.300891397 -8.209932150 0 0 1 + 647 1 3 -1.050000 1.366795516 3.016176301 -5.905112111 0 0 1 + 648 1 3 -1.050000 4.839493963 0.995370927 -5.909707262 0 0 1 + 649 1 3 -1.050000 3.970872479 3.500648316 -6.147724732 0 0 1 + 650 1 5 0.425000 3.783613862 1.294032882 -8.008509666 0 0 1 + 651 1 1 1.575000 3.498056417 5.798375353 9.189872068 0 0 0 + 652 1 2 2.100000 2.493793956 3.995825742 -6.523590700 0 0 1 + 653 1 2 2.100000 2.586459538 6.942764491 -6.517157818 0 0 1 + 654 1 3 -1.050000 2.300631392 4.070881651 -8.141927041 0 0 1 + 655 1 3 -1.050000 2.739970376 6.815265511 -8.139170101 0 0 1 + 656 1 4 -0.950000 5.300230909 5.783802707 -8.209932150 0 0 1 + 657 1 3 -1.050000 3.974962821 7.499087612 -5.905112111 0 0 1 + 658 1 3 -1.050000 2.287661420 5.478282238 -5.909707262 0 0 1 + 659 1 3 -1.050000 1.419039936 7.983559627 -6.147724732 0 0 1 + 660 1 5 0.425000 6.391781167 5.776944193 -8.008509666 0 0 1 + 661 1 1 1.575000 0.932567998 7.286701985 9.189872068 0 0 0 + 662 1 2 2.100000 0.114373597 -0.101909699 6.510105475 0 0 0 + 663 1 2 2.100000 0.078042778 5.916974173 6.503672592 0 0 0 + 664 1 3 -1.050000 0.363870923 8.788857013 8.128441816 0 0 0 + 665 1 3 -1.050000 -0.075468061 6.044473153 8.125684876 0 0 0 + 666 1 4 -0.950000 2.524271254 7.075935956 8.196446925 0 0 0 + 667 1 3 -1.050000 3.849539342 5.360651052 5.891626886 0 0 0 + 668 1 3 -1.050000 0.376840895 7.381456426 5.896222036 0 0 0 + 669 1 3 -1.050000 1.245462379 4.876179037 6.134239507 0 0 0 + 670 1 5 0.425000 1.432720996 7.082794471 7.995024441 0 0 0 + 671 1 1 1.575000 -1.675599307 2.803790675 9.189872068 0 0 0 + 672 1 2 2.100000 2.722540902 4.381001611 6.510105475 0 0 0 + 673 1 2 2.100000 2.629875320 1.434062862 6.503672592 0 0 0 + 674 1 3 -1.050000 2.915703466 4.305945702 8.128441816 0 0 0 + 675 1 3 -1.050000 2.476364482 1.561561842 8.125684876 0 0 0 + 676 1 4 -0.950000 -0.083896051 2.593024646 8.196446925 0 0 0 + 677 1 3 -1.050000 1.241372037 0.877739741 5.891626886 0 0 0 + 678 1 3 -1.050000 2.928673438 2.898545115 5.896222036 0 0 0 + 679 1 3 -1.050000 3.797294922 0.393267726 6.134239507 0 0 0 + 680 1 5 0.425000 -1.175446309 2.599883160 7.995024441 0 0 0 + 681 1 1 1.575000 6.049888960 1.315464043 9.189872068 0 0 0 + 682 1 2 2.100000 -10.378038892 8.478737052 -6.523590700 1 0 1 + 683 1 2 2.100000 -10.341708072 2.459853180 -6.517157818 1 0 1 + 684 1 3 -1.050000 -10.627536218 -0.412029660 -8.141927041 1 0 1 + 685 1 3 -1.050000 -10.188197233 2.332354200 -8.139170101 1 0 1 + 686 1 4 -0.950000 7.852063452 1.300891397 -8.209932150 0 0 1 + 687 1 3 -1.050000 6.526795364 3.016176301 -5.905112111 0 0 1 + 688 1 3 -1.050000 -10.640506189 0.995370927 -5.909707262 1 0 1 + 689 1 3 -1.050000 9.130872326 3.500648316 -6.147724732 0 0 1 + 690 1 5 0.425000 8.943613710 1.294032882 -8.008509666 0 0 1 + 691 1 1 1.575000 -11.981943736 5.798375353 9.189872068 1 0 0 + 692 1 2 2.100000 7.653793804 3.995825742 -6.523590700 0 0 1 + 693 1 2 2.100000 7.746459385 6.942764491 -6.517157818 0 0 1 + 694 1 3 -1.050000 7.460631240 4.070881651 -8.141927041 0 0 1 + 695 1 3 -1.050000 7.899970224 6.815265511 -8.139170101 0 0 1 + 696 1 4 -0.950000 -10.179769243 5.783802707 -8.209932150 1 0 1 + 697 1 3 -1.050000 9.134962668 7.499087612 -5.905112111 0 0 1 + 698 1 3 -1.050000 7.447661268 5.478282238 -5.909707262 0 0 1 + 699 1 3 -1.050000 6.579039784 7.983559627 -6.147724732 0 0 1 + 700 1 5 0.425000 -9.088218986 5.776944193 -8.008509666 1 0 1 + 701 1 1 1.575000 6.092567845 7.286701985 9.189872068 0 0 0 + 702 1 2 2.100000 5.274373445 -0.101909699 6.510105475 0 0 0 + 703 1 2 2.100000 5.238042625 5.916974173 6.503672592 0 0 0 + 704 1 3 -1.050000 5.523870771 8.788857013 8.128441816 0 0 0 + 705 1 3 -1.050000 5.084531786 6.044473153 8.125684876 0 0 0 + 706 1 4 -0.950000 -12.955728899 7.075935956 8.196446925 1 0 0 + 707 1 3 -1.050000 -11.630460811 5.360651052 5.891626886 1 0 0 + 708 1 3 -1.050000 5.536840742 7.381456426 5.896222036 0 0 0 + 709 1 3 -1.050000 6.405462227 4.876179037 6.134239507 0 0 0 + 710 1 5 0.425000 6.592720843 7.082794471 7.995024441 0 0 0 + 711 1 1 1.575000 3.484400541 2.803790675 9.189872068 0 0 0 + 712 1 2 2.100000 -12.757459251 4.381001611 6.510105475 1 0 0 + 713 1 2 2.100000 -12.850124832 1.434062862 6.503672592 1 0 0 + 714 1 3 -1.050000 -12.564296687 4.305945702 8.128441816 1 0 0 + 715 1 3 -1.050000 -13.003635671 1.561561842 8.125684876 1 0 0 + 716 1 4 -0.950000 5.076103796 2.593024646 8.196446925 0 0 0 + 717 1 3 -1.050000 6.401371885 0.877739741 5.891626886 0 0 0 + 718 1 3 -1.050000 -12.551326715 2.898545115 5.896222036 1 0 0 + 719 1 3 -1.050000 -11.682705231 0.393267726 6.134239507 1 0 0 + 720 1 5 0.425000 3.984553539 2.599883160 7.995024441 0 0 0 + 721 1 1 1.575000 -9.430111193 1.315464043 9.189872068 1 0 0 + 722 1 2 2.100000 -5.218039044 8.478737052 -6.523590700 1 0 1 + 723 1 2 2.100000 -5.181708225 2.459853180 -6.517157818 1 0 1 + 724 1 3 -1.050000 -5.467536370 -0.412029660 -8.141927041 1 0 1 + 725 1 3 -1.050000 -5.028197386 2.332354200 -8.139170101 1 0 1 + 726 1 4 -0.950000 -7.627936701 1.300891397 -8.209932150 1 0 1 + 727 1 3 -1.050000 -8.953204789 3.016176301 -5.905112111 1 0 1 + 728 1 3 -1.050000 -5.480506342 0.995370927 -5.909707262 1 0 1 + 729 1 3 -1.050000 -6.349127826 3.500648316 -6.147724732 1 0 1 + 730 1 5 0.425000 -6.536386443 1.294032882 -8.008509666 1 0 1 + 731 1 1 1.575000 -6.821943888 5.798375353 9.189872068 1 0 0 + 732 1 2 2.100000 -7.826206349 3.995825742 -6.523590700 1 0 1 + 733 1 2 2.100000 -7.733540767 6.942764491 -6.517157818 1 0 1 + 734 1 3 -1.050000 -8.019368913 4.070881651 -8.141927041 1 0 1 + 735 1 3 -1.050000 -7.580029929 6.815265511 -8.139170101 1 0 1 + 736 1 4 -0.950000 -5.019769396 5.783802707 -8.209932150 1 0 1 + 737 1 3 -1.050000 -6.345037484 7.499087612 -5.905112111 1 0 1 + 738 1 3 -1.050000 -8.032338885 5.478282238 -5.909707262 1 0 1 + 739 1 3 -1.050000 -8.900960369 7.983559627 -6.147724732 1 0 1 + 740 1 5 0.425000 -3.928219138 5.776944193 -8.008509666 1 0 1 + 741 1 1 1.575000 -9.387432307 7.286701985 9.189872068 1 0 0 + 742 1 2 2.100000 -10.205626708 -0.101909699 6.510105475 1 0 0 + 743 1 2 2.100000 -10.241957528 5.916974173 6.503672592 1 0 0 + 744 1 3 -1.050000 -9.956129382 8.788857013 8.128441816 1 0 0 + 745 1 3 -1.050000 -10.395468366 6.044473153 8.125684876 1 0 0 + 746 1 4 -0.950000 -7.795729052 7.075935956 8.196446925 1 0 0 + 747 1 3 -1.050000 -6.470460963 5.360651052 5.891626886 1 0 0 + 748 1 3 -1.050000 -9.943159410 7.381456426 5.896222036 1 0 0 + 749 1 3 -1.050000 -9.074537926 4.876179037 6.134239507 1 0 0 + 750 1 5 0.425000 -8.887279309 7.082794471 7.995024441 1 0 0 + 751 1 1 1.575000 -11.995599612 2.803790675 9.189872068 1 0 0 + 752 1 2 2.100000 -7.597459403 4.381001611 6.510105475 1 0 0 + 753 1 2 2.100000 -7.690124985 1.434062862 6.503672592 1 0 0 + 754 1 3 -1.050000 -7.404296839 4.305945702 8.128441816 1 0 0 + 755 1 3 -1.050000 -7.843635823 1.561561842 8.125684876 1 0 0 + 756 1 4 -0.950000 -10.403896356 2.593024646 8.196446925 1 0 0 + 757 1 3 -1.050000 -9.078628268 0.877739741 5.891626886 1 0 0 + 758 1 3 -1.050000 -7.391326867 2.898545115 5.896222036 1 0 0 + 759 1 3 -1.050000 -6.522705383 0.393267726 6.134239507 1 0 0 + 760 1 5 0.425000 -11.495446614 2.599883160 7.995024441 1 0 0 + 761 1 1 1.575000 -4.270111345 1.315464043 9.189872068 1 0 0 + 762 1 2 2.100000 -0.058039197 8.478737052 -6.523590700 1 0 1 + 763 1 2 2.100000 -0.021708377 2.459853180 -6.517157818 1 0 1 + 764 1 3 -1.050000 -0.307536523 -0.412029660 -8.141927041 1 0 1 + 765 1 3 -1.050000 0.131802461 2.332354200 -8.139170101 1 0 1 + 766 1 4 -0.950000 -2.467936853 1.300891397 -8.209932150 1 0 1 + 767 1 3 -1.050000 -3.793204941 3.016176301 -5.905112111 1 0 1 + 768 1 3 -1.050000 -0.320506495 0.995370927 -5.909707262 1 0 1 + 769 1 3 -1.050000 -1.189127979 3.500648316 -6.147724732 1 0 1 + 770 1 5 0.425000 -1.376386596 1.294032882 -8.008509666 1 0 1 + 771 1 1 1.575000 -1.661944041 5.798375353 9.189872068 1 0 0 + 772 1 2 2.100000 -2.666206502 3.995825742 -6.523590700 1 0 1 + 773 1 2 2.100000 -2.573540920 6.942764491 -6.517157818 1 0 1 + 774 1 3 -1.050000 -2.859369065 4.070881651 -8.141927041 1 0 1 + 775 1 3 -1.050000 -2.420030081 6.815265511 -8.139170101 1 0 1 + 776 1 4 -0.950000 0.140230451 5.783802707 -8.209932150 1 0 1 + 777 1 3 -1.050000 -1.185037637 7.499087612 -5.905112111 1 0 1 + 778 1 3 -1.050000 -2.872339037 5.478282238 -5.909707262 1 0 1 + 779 1 3 -1.050000 -3.740960522 7.983559627 -6.147724732 1 0 1 + 780 1 5 0.425000 1.231780709 5.776944193 -8.008509666 1 0 1 + 781 1 1 1.575000 -4.227432460 7.286701985 9.189872068 1 0 0 + 782 1 2 2.100000 -5.045626860 -0.101909699 6.510105475 1 0 0 + 783 1 2 2.100000 -5.081957680 5.916974173 6.503672592 1 0 0 + 784 1 3 -1.050000 -4.796129535 8.788857013 8.128441816 1 0 0 + 785 1 3 -1.050000 -5.235468519 6.044473153 8.125684876 1 0 0 + 786 1 4 -0.950000 -2.635729204 7.075935956 8.196446925 1 0 0 + 787 1 3 -1.050000 -1.310461116 5.360651052 5.891626886 1 0 0 + 788 1 3 -1.050000 -4.783159563 7.381456426 5.896222036 1 0 0 + 789 1 3 -1.050000 -3.914538079 4.876179037 6.134239507 1 0 0 + 790 1 5 0.425000 -3.727279462 7.082794471 7.995024441 1 0 0 + 791 1 1 1.575000 -6.835599765 2.803790675 9.189872068 1 0 0 + 792 1 2 2.100000 -2.437459556 4.381001611 6.510105475 1 0 0 + 793 1 2 2.100000 -2.530125137 1.434062862 6.503672592 1 0 0 + 794 1 3 -1.050000 -2.244296992 4.305945702 8.128441816 1 0 0 + 795 1 3 -1.050000 -2.683635976 1.561561842 8.125684876 1 0 0 + 796 1 4 -0.950000 -5.243896509 2.593024646 8.196446925 1 0 0 + 797 1 3 -1.050000 -3.918628421 0.877739741 5.891626886 1 0 0 + 798 1 3 -1.050000 -2.231327020 2.898545115 5.896222036 1 0 0 + 799 1 3 -1.050000 -1.362705536 0.393267726 6.134239507 1 0 0 + 800 1 5 0.425000 -6.335446766 2.599883160 7.995024441 1 0 0 + 801 1 1 1.575000 0.946223874 10.281286664 9.189872068 0 0 0 + 802 1 2 2.100000 5.158296023 17.444559674 -6.523590700 0 0 1 + 803 1 2 2.100000 5.194626842 11.425675802 -6.517157818 0 0 1 + 804 1 3 -1.050000 4.908798697 8.553792961 -8.141927041 0 0 1 + 805 1 3 -1.050000 5.348137681 11.298176821 -8.139170101 0 0 1 + 806 1 4 -0.950000 2.748398366 10.266714018 -8.209932150 0 0 1 + 807 1 3 -1.050000 1.423130278 11.981998923 -5.905112111 0 0 1 + 808 1 3 -1.050000 4.895828725 9.961193549 -5.909707262 0 0 1 + 809 1 3 -1.050000 4.027207241 12.466470937 -6.147724732 0 0 1 + 810 1 5 0.425000 3.839948624 10.259855504 -8.008509666 0 0 1 + 811 1 1 1.575000 3.554391179 14.764197975 9.189872068 0 0 0 + 812 1 2 2.100000 2.550128718 12.961648363 -6.523590700 0 0 1 + 813 1 2 2.100000 2.642794300 15.908587113 -6.517157818 0 0 1 + 814 1 3 -1.050000 2.356966154 13.036704272 -8.141927041 0 0 1 + 815 1 3 -1.050000 2.796305138 15.781088132 -8.139170101 0 0 1 + 816 1 4 -0.950000 5.356565671 14.749625329 -8.209932150 0 0 1 + 817 1 3 -1.050000 4.031297583 16.464910234 -5.905112111 0 0 1 + 818 1 3 -1.050000 2.343996182 14.444104860 -5.909707262 0 0 1 + 819 1 3 -1.050000 1.475374698 16.949382248 -6.147724732 0 0 1 + 820 1 5 0.425000 6.448115929 14.742766815 -8.008509666 0 0 1 + 821 1 1 1.575000 0.988902760 16.252524607 9.189872068 0 0 0 + 822 1 2 2.100000 0.170708359 8.863912922 6.510105475 0 0 0 + 823 1 2 2.100000 0.134377539 14.882796794 6.503672592 0 0 0 + 824 1 3 -1.050000 0.420205685 17.754679635 8.128441816 0 0 0 + 825 1 3 -1.050000 -0.019133299 15.010295775 8.125684876 0 0 0 + 826 1 4 -0.950000 2.580606015 16.041758578 8.196446925 0 0 0 + 827 1 3 -1.050000 3.905874104 14.326473673 5.891626886 0 0 0 + 828 1 3 -1.050000 0.433175657 16.347279047 5.896222036 0 0 0 + 829 1 3 -1.050000 1.301797141 13.842001659 6.134239507 0 0 0 + 830 1 5 0.425000 1.489055758 16.048617092 7.995024441 0 0 0 + 831 1 1 1.575000 -1.619264545 11.769613296 9.189872068 0 0 0 + 832 1 2 2.100000 2.778875664 13.346824233 6.510105475 0 0 0 + 833 1 2 2.100000 2.686210082 10.399885483 6.503672592 0 0 0 + 834 1 3 -1.050000 2.972038228 13.271768324 8.128441816 0 0 0 + 835 1 3 -1.050000 2.532699244 10.527384464 8.125684876 0 0 0 + 836 1 4 -0.950000 -0.027561289 11.558847267 8.196446925 0 0 0 + 837 1 3 -1.050000 1.297706799 9.843562362 5.891626886 0 0 0 + 838 1 3 -1.050000 2.985008200 11.864367737 5.896222036 0 0 0 + 839 1 3 -1.050000 3.853629684 9.359090348 6.134239507 0 0 0 + 840 1 5 0.425000 -1.119111547 11.565705782 7.995024441 0 0 0 + 841 1 1 1.575000 6.106223722 10.281286664 9.189872068 0 0 0 + 842 1 2 2.100000 -10.321704130 17.444559674 -6.523590700 1 0 1 + 843 1 2 2.100000 -10.285373310 11.425675802 -6.517157818 1 0 1 + 844 1 3 -1.050000 -10.571201456 8.553792961 -8.141927041 1 0 1 + 845 1 3 -1.050000 -10.131862472 11.298176821 -8.139170101 1 0 1 + 846 1 4 -0.950000 7.908398214 10.266714018 -8.209932150 0 0 1 + 847 1 3 -1.050000 6.583130126 11.981998923 -5.905112111 0 0 1 + 848 1 3 -1.050000 -10.584171428 9.961193549 -5.909707262 1 0 1 + 849 1 3 -1.050000 9.187207088 12.466470937 -6.147724732 0 0 1 + 850 1 5 0.425000 8.999948471 10.259855504 -8.008509666 0 0 1 + 851 1 1 1.575000 -11.925608974 14.764197975 9.189872068 1 0 0 + 852 1 2 2.100000 7.710128565 12.961648363 -6.523590700 0 0 1 + 853 1 2 2.100000 7.802794147 15.908587113 -6.517157818 0 0 1 + 854 1 3 -1.050000 7.516966002 13.036704272 -8.141927041 0 0 1 + 855 1 3 -1.050000 7.956304986 15.781088132 -8.139170101 0 0 1 + 856 1 4 -0.950000 -10.123434482 14.749625329 -8.209932150 1 0 1 + 857 1 3 -1.050000 9.191297430 16.464910234 -5.905112111 0 0 1 + 858 1 3 -1.050000 7.503996030 14.444104860 -5.909707262 0 0 1 + 859 1 3 -1.050000 6.635374545 16.949382248 -6.147724732 0 0 1 + 860 1 5 0.425000 -9.031884224 14.742766815 -8.008509666 1 0 1 + 861 1 1 1.575000 6.148902607 16.252524607 9.189872068 0 0 0 + 862 1 2 2.100000 5.330708207 8.863912922 6.510105475 0 0 0 + 863 1 2 2.100000 5.294377387 14.882796794 6.503672592 0 0 0 + 864 1 3 -1.050000 5.580205532 17.754679635 8.128441816 0 0 0 + 865 1 3 -1.050000 5.140866548 15.010295775 8.125684876 0 0 0 + 866 1 4 -0.950000 -12.899394137 16.041758578 8.196446925 1 0 0 + 867 1 3 -1.050000 -11.574126049 14.326473673 5.891626886 1 0 0 + 868 1 3 -1.050000 5.593175504 16.347279047 5.896222036 0 0 0 + 869 1 3 -1.050000 6.461796988 13.842001659 6.134239507 0 0 0 + 870 1 5 0.425000 6.649055605 16.048617092 7.995024441 0 0 0 + 871 1 1 1.575000 3.540735302 11.769613296 9.189872068 0 0 0 + 872 1 2 2.100000 -12.701124489 13.346824233 6.510105475 1 0 0 + 873 1 2 2.100000 -12.793790070 10.399885483 6.503672592 1 0 0 + 874 1 3 -1.050000 -12.507961925 13.271768324 8.128441816 1 0 0 + 875 1 3 -1.050000 -12.947300909 10.527384464 8.125684876 1 0 0 + 876 1 4 -0.950000 5.132438558 11.558847267 8.196446925 0 0 0 + 877 1 3 -1.050000 6.457706646 9.843562362 5.891626886 0 0 0 + 878 1 3 -1.050000 -12.494991953 11.864367737 5.896222036 1 0 0 + 879 1 3 -1.050000 -11.626370469 9.359090348 6.134239507 1 0 0 + 880 1 5 0.425000 4.040888301 11.565705782 7.995024441 0 0 0 + 881 1 1 1.575000 -9.373776431 10.281286664 9.189872068 1 0 0 + 882 1 2 2.100000 -5.161704283 17.444559674 -6.523590700 1 0 1 + 883 1 2 2.100000 -5.125373463 11.425675802 -6.517157818 1 0 1 + 884 1 3 -1.050000 -5.411201608 8.553792961 -8.141927041 1 0 1 + 885 1 3 -1.050000 -4.971862624 11.298176821 -8.139170101 1 0 1 + 886 1 4 -0.950000 -7.571601939 10.266714018 -8.209932150 1 0 1 + 887 1 3 -1.050000 -8.896870027 11.981998923 -5.905112111 1 0 1 + 888 1 3 -1.050000 -5.424171580 9.961193549 -5.909707262 1 0 1 + 889 1 3 -1.050000 -6.292793064 12.466470937 -6.147724732 1 0 1 + 890 1 5 0.425000 -6.480051681 10.259855504 -8.008509666 1 0 1 + 891 1 1 1.575000 -6.765609126 14.764197975 9.189872068 1 0 0 + 892 1 2 2.100000 -7.769871587 12.961648363 -6.523590700 1 0 1 + 893 1 2 2.100000 -7.677206006 15.908587113 -6.517157818 1 0 1 + 894 1 3 -1.050000 -7.963034151 13.036704272 -8.141927041 1 0 1 + 895 1 3 -1.050000 -7.523695167 15.781088132 -8.139170101 1 0 1 + 896 1 4 -0.950000 -4.963434634 14.749625329 -8.209932150 1 0 1 + 897 1 3 -1.050000 -6.288702722 16.464910234 -5.905112111 1 0 1 + 898 1 3 -1.050000 -7.976004123 14.444104860 -5.909707262 1 0 1 + 899 1 3 -1.050000 -8.844625607 16.949382248 -6.147724732 1 0 1 + 900 1 5 0.425000 -3.871884377 14.742766815 -8.008509666 1 0 1 + 901 1 1 1.575000 -9.331097546 16.252524607 9.189872068 1 0 0 + 902 1 2 2.100000 -10.149291946 8.863912922 6.510105475 1 0 0 + 903 1 2 2.100000 -10.185622766 14.882796794 6.503672592 1 0 0 + 904 1 3 -1.050000 -9.899794620 17.754679635 8.128441816 1 0 0 + 905 1 3 -1.050000 -10.339133604 15.010295775 8.125684876 1 0 0 + 906 1 4 -0.950000 -7.739394290 16.041758578 8.196446925 1 0 0 + 907 1 3 -1.050000 -6.414126201 14.326473673 5.891626886 1 0 0 + 908 1 3 -1.050000 -9.886824648 16.347279047 5.896222036 1 0 0 + 909 1 3 -1.050000 -9.018203164 13.842001659 6.134239507 1 0 0 + 910 1 5 0.425000 -8.830944547 16.048617092 7.995024441 1 0 0 + 911 1 1 1.575000 -11.939264850 11.769613296 9.189872068 1 0 0 + 912 1 2 2.100000 -7.541124641 13.346824233 6.510105475 1 0 0 + 913 1 2 2.100000 -7.633790223 10.399885483 6.503672592 1 0 0 + 914 1 3 -1.050000 -7.347962077 13.271768324 8.128441816 1 0 0 + 915 1 3 -1.050000 -7.787301062 10.527384464 8.125684876 1 0 0 + 916 1 4 -0.950000 -10.347561594 11.558847267 8.196446925 1 0 0 + 917 1 3 -1.050000 -9.022293506 9.843562362 5.891626886 1 0 0 + 918 1 3 -1.050000 -7.334992106 11.864367737 5.896222036 1 0 0 + 919 1 3 -1.050000 -6.466370621 9.359090348 6.134239507 1 0 0 + 920 1 5 0.425000 -11.439111852 11.565705782 7.995024441 1 0 0 + 921 1 1 1.575000 -4.213776583 10.281286664 9.189872068 1 0 0 + 922 1 2 2.100000 -0.001704435 17.444559674 -6.523590700 1 0 1 + 923 1 2 2.100000 0.034626385 11.425675802 -6.517157818 1 0 1 + 924 1 3 -1.050000 -0.251201761 8.553792961 -8.141927041 1 0 1 + 925 1 3 -1.050000 0.188137223 11.298176821 -8.139170101 1 0 1 + 926 1 4 -0.950000 -2.411602091 10.266714018 -8.209932150 1 0 1 + 927 1 3 -1.050000 -3.736870180 11.981998923 -5.905112111 1 0 1 + 928 1 3 -1.050000 -0.264171733 9.961193549 -5.909707262 1 0 1 + 929 1 3 -1.050000 -1.132793217 12.466470937 -6.147724732 1 0 1 + 930 1 5 0.425000 -1.320051834 10.259855504 -8.008509666 1 0 1 + 931 1 1 1.575000 -1.605609279 14.764197975 9.189872068 1 0 0 + 932 1 2 2.100000 -2.609871740 12.961648363 -6.523590700 1 0 1 + 933 1 2 2.100000 -2.517206158 15.908587113 -6.517157818 1 0 1 + 934 1 3 -1.050000 -2.803034304 13.036704272 -8.141927041 1 0 1 + 935 1 3 -1.050000 -2.363695320 15.781088132 -8.139170101 1 0 1 + 936 1 4 -0.950000 0.196565213 14.749625329 -8.209932150 1 0 1 + 937 1 3 -1.050000 -1.128702875 16.464910234 -5.905112111 1 0 1 + 938 1 3 -1.050000 -2.816004275 14.444104860 -5.909707262 1 0 1 + 939 1 3 -1.050000 -3.684625760 16.949382248 -6.147724732 1 0 1 + 940 1 5 0.425000 1.288115471 14.742766815 -8.008509666 1 0 1 + 941 1 1 1.575000 -4.171097698 16.252524607 9.189872068 1 0 0 + 942 1 2 2.100000 -4.989292099 8.863912922 6.510105475 1 0 0 + 943 1 2 2.100000 -5.025622918 14.882796794 6.503672592 1 0 0 + 944 1 3 -1.050000 -4.739794773 17.754679635 8.128441816 1 0 0 + 945 1 3 -1.050000 -5.179133757 15.010295775 8.125684876 1 0 0 + 946 1 4 -0.950000 -2.579394442 16.041758578 8.196446925 1 0 0 + 947 1 3 -1.050000 -1.254126354 14.326473673 5.891626886 1 0 0 + 948 1 3 -1.050000 -4.726824801 16.347279047 5.896222036 1 0 0 + 949 1 3 -1.050000 -3.858203317 13.842001659 6.134239507 1 0 0 + 950 1 5 0.425000 -3.670944700 16.048617092 7.995024441 1 0 0 + 951 1 1 1.575000 -6.779265003 11.769613296 9.189872068 1 0 0 + 952 1 2 2.100000 -2.381124794 13.346824233 6.510105475 1 0 0 + 953 1 2 2.100000 -2.473790376 10.399885483 6.503672592 1 0 0 + 954 1 3 -1.050000 -2.187962230 13.271768324 8.128441816 1 0 0 + 955 1 3 -1.050000 -2.627301214 10.527384464 8.125684876 1 0 0 + 956 1 4 -0.950000 -5.187561747 11.558847267 8.196446925 1 0 0 + 957 1 3 -1.050000 -3.862293659 9.843562362 5.891626886 1 0 0 + 958 1 3 -1.050000 -2.174992258 11.864367737 5.896222036 1 0 0 + 959 1 3 -1.050000 -1.306370774 9.359090348 6.134239507 1 0 0 + 960 1 5 0.425000 -6.279112005 11.565705782 7.995024441 1 0 0 + 961 1 1 1.575000 1.366215159 -16.616182789 9.189872068 0 1 0 + 962 1 2 2.100000 5.578287308 -9.452909781 -6.523590700 0 1 1 + 963 1 2 2.100000 5.614618128 -15.471793653 -6.517157818 0 1 1 + 964 1 3 -1.050000 4.965133459 17.519615583 -8.141927041 0 0 1 + 965 1 3 -1.050000 5.768128967 -15.599292633 -8.139170101 0 1 1 + 966 1 4 -0.950000 3.168389652 -16.630755436 -8.209932150 0 1 1 + 967 1 3 -1.050000 1.843121564 -14.915470532 -5.905112111 0 1 1 + 968 1 3 -1.050000 5.315820011 -16.936275906 -5.909707262 0 1 1 + 969 1 3 -1.050000 4.447198527 -14.430998517 -6.147724732 0 1 1 + 970 1 5 0.425000 4.259939910 -16.637613951 -8.008509666 0 1 1 + 971 1 1 1.575000 3.974382464 -12.133271479 9.189872068 0 1 0 + 972 1 2 2.100000 2.970120004 -13.935821091 -6.523590700 0 1 1 + 973 1 2 2.100000 3.062785585 -10.988882342 -6.517157818 0 1 1 + 974 1 3 -1.050000 2.776957440 -13.860765182 -8.141927041 0 1 1 + 975 1 3 -1.050000 3.216296424 -11.116381322 -8.139170101 0 1 1 + 976 1 4 -0.950000 5.776556957 -12.147844126 -8.209932150 0 1 1 + 977 1 3 -1.050000 4.451288869 -10.432559221 -5.905112111 0 1 1 + 978 1 3 -1.050000 2.763987468 -12.453364595 -5.909707262 0 1 1 + 979 1 3 -1.050000 1.895365984 -9.948087206 -6.147724732 0 1 1 + 980 1 5 0.425000 6.868107214 -12.154702640 -8.008509666 0 1 1 + 981 1 1 1.575000 1.408894044 -10.644944847 9.189872068 0 1 0 + 982 1 2 2.100000 0.227043121 17.829735544 6.510105475 0 0 0 + 983 1 2 2.100000 0.554368824 -12.014672659 6.503672592 0 1 0 + 984 1 3 -1.050000 0.840196970 -9.142789819 8.128441816 0 1 0 + 985 1 3 -1.050000 0.400857986 -11.887173679 8.125684876 0 1 0 + 986 1 4 -0.950000 3.000597300 -10.855710876 8.196446925 0 1 0 + 987 1 3 -1.050000 4.325865388 -12.570995780 5.891626886 0 1 0 + 988 1 3 -1.050000 0.853166942 -10.550190406 5.896222036 0 1 0 + 989 1 3 -1.050000 1.721788426 -13.055467795 6.134239507 0 1 0 + 990 1 5 0.425000 1.909047043 -10.848852361 7.995024441 0 1 0 + 991 1 1 1.575000 -1.199273260 -15.127856157 9.189872068 0 1 0 + 992 1 2 2.100000 3.198866949 -13.550645221 6.510105475 0 1 0 + 993 1 2 2.100000 3.106201367 -16.497583970 6.503672592 0 1 0 + 994 1 3 -1.050000 3.392029513 -13.625701130 8.128441816 0 1 0 + 995 1 3 -1.050000 2.952690528 -16.370084990 8.125684876 0 1 0 + 996 1 4 -0.950000 0.392429996 -15.338622186 8.196446925 0 1 0 + 997 1 3 -1.050000 1.717698084 -17.053907091 5.891626886 0 1 0 + 998 1 3 -1.050000 3.404999484 -15.033101717 5.896222036 0 1 0 + 999 1 3 -1.050000 4.273620969 -17.538379106 6.134239507 0 1 0 + 1000 1 5 0.425000 -0.699120262 -15.331763672 7.995024441 0 1 0 + 1001 1 1 1.575000 6.526215006 -16.616182789 9.189872068 0 1 0 + 1002 1 2 2.100000 -9.901712844 -9.452909781 -6.523590700 1 1 1 + 1003 1 2 2.100000 -9.865382024 -15.471793653 -6.517157818 1 1 1 + 1004 1 3 -1.050000 -10.514866694 17.519615583 -8.141927041 1 0 1 + 1005 1 3 -1.050000 -9.711871186 -15.599292633 -8.139170101 1 1 1 + 1006 1 4 -0.950000 8.328389500 -16.630755436 -8.209932150 0 1 1 + 1007 1 3 -1.050000 7.003121411 -14.915470532 -5.905112111 0 1 1 + 1008 1 3 -1.050000 -10.164180142 -16.936275906 -5.909707262 1 1 1 + 1009 1 3 -1.050000 9.607198374 -14.430998517 -6.147724732 0 1 1 + 1010 1 5 0.425000 9.419939757 -16.637613951 -8.008509666 0 1 1 + 1011 1 1 1.575000 -11.505617689 -12.133271479 9.189872068 1 1 0 + 1012 1 2 2.100000 8.130119851 -13.935821091 -6.523590700 0 1 1 + 1013 1 2 2.100000 8.222785433 -10.988882342 -6.517157818 0 1 1 + 1014 1 3 -1.050000 7.936957287 -13.860765182 -8.141927041 0 1 1 + 1015 1 3 -1.050000 8.376296271 -11.116381322 -8.139170101 0 1 1 + 1016 1 4 -0.950000 -9.703443196 -12.147844126 -8.209932150 1 1 1 + 1017 1 3 -1.050000 9.611288716 -10.432559221 -5.905112111 0 1 1 + 1018 1 3 -1.050000 7.923987315 -12.453364595 -5.909707262 0 1 1 + 1019 1 3 -1.050000 7.055365831 -9.948087206 -6.147724732 0 1 1 + 1020 1 5 0.425000 -8.611892938 -12.154702640 -8.008509666 1 1 1 + 1021 1 1 1.575000 6.568893892 -10.644944847 9.189872068 0 1 0 + 1022 1 2 2.100000 5.387042968 17.829735544 6.510105475 0 0 0 + 1023 1 2 2.100000 5.714368672 -12.014672659 6.503672592 0 1 0 + 1024 1 3 -1.050000 6.000196817 -9.142789819 8.128441816 0 1 0 + 1025 1 3 -1.050000 5.560857833 -11.887173679 8.125684876 0 1 0 + 1026 1 4 -0.950000 -12.479402852 -10.855710876 8.196446925 1 1 0 + 1027 1 3 -1.050000 -11.154134764 -12.570995780 5.891626886 1 1 0 + 1028 1 3 -1.050000 6.013166789 -10.550190406 5.896222036 0 1 0 + 1029 1 3 -1.050000 6.881788273 -13.055467795 6.134239507 0 1 0 + 1030 1 5 0.425000 7.069046890 -10.848852361 7.995024441 0 1 0 + 1031 1 1 1.575000 3.960726587 -15.127856157 9.189872068 0 1 0 + 1032 1 2 2.100000 -12.281133204 -13.550645221 6.510105475 1 1 0 + 1033 1 2 2.100000 -12.373798786 -16.497583970 6.503672592 1 1 0 + 1034 1 3 -1.050000 -12.087970640 -13.625701130 8.128441816 1 1 0 + 1035 1 3 -1.050000 -12.527309624 -16.370084990 8.125684876 1 1 0 + 1036 1 4 -0.950000 5.552429843 -15.338622186 8.196446925 0 1 0 + 1037 1 3 -1.050000 6.877697931 -17.053907091 5.891626886 0 1 0 + 1038 1 3 -1.050000 -12.075000668 -15.033101717 5.896222036 1 1 0 + 1039 1 3 -1.050000 -11.206379184 -17.538379106 6.134239507 1 1 0 + 1040 1 5 0.425000 4.460879585 -15.331763672 7.995024441 0 1 0 + 1041 1 1 1.575000 -8.953785146 -16.616182789 9.189872068 1 1 0 + 1042 1 2 2.100000 -4.741712997 -9.452909781 -6.523590700 1 1 1 + 1043 1 2 2.100000 -4.705382177 -15.471793653 -6.517157818 1 1 1 + 1044 1 3 -1.050000 -5.354866846 17.519615583 -8.141927041 1 0 1 + 1045 1 3 -1.050000 -4.551871338 -15.599292633 -8.139170101 1 1 1 + 1046 1 4 -0.950000 -7.151610653 -16.630755436 -8.209932150 1 1 1 + 1047 1 3 -1.050000 -8.476878741 -14.915470532 -5.905112111 1 1 1 + 1048 1 3 -1.050000 -5.004180294 -16.936275906 -5.909707262 1 1 1 + 1049 1 3 -1.050000 -5.872801779 -14.430998517 -6.147724732 1 1 1 + 1050 1 5 0.425000 -6.060060395 -16.637613951 -8.008509666 1 1 1 + 1051 1 1 1.575000 -6.345617841 -12.133271479 9.189872068 1 1 0 + 1052 1 2 2.100000 -7.349880301 -13.935821091 -6.523590700 1 1 1 + 1053 1 2 2.100000 -7.257214720 -10.988882342 -6.517157818 1 1 1 + 1054 1 3 -1.050000 -7.543042865 -13.860765182 -8.141927041 1 1 1 + 1055 1 3 -1.050000 -7.103703881 -11.116381322 -8.139170101 1 1 1 + 1056 1 4 -0.950000 -4.543443348 -12.147844126 -8.209932150 1 1 1 + 1057 1 3 -1.050000 -5.868711437 -10.432559221 -5.905112111 1 1 1 + 1058 1 3 -1.050000 -7.556012837 -12.453364595 -5.909707262 1 1 1 + 1059 1 3 -1.050000 -8.424634321 -9.948087206 -6.147724732 1 1 1 + 1060 1 5 0.425000 -3.451893091 -12.154702640 -8.008509666 1 1 1 + 1061 1 1 1.575000 -8.911106261 -10.644944847 9.189872068 1 1 0 + 1062 1 2 2.100000 -10.092957184 17.829735544 6.510105475 1 0 0 + 1063 1 2 2.100000 -9.765631481 -12.014672659 6.503672592 1 1 0 + 1064 1 3 -1.050000 -9.479803335 -9.142789819 8.128441816 1 1 0 + 1065 1 3 -1.050000 -9.919142320 -11.887173679 8.125684876 1 1 0 + 1066 1 4 -0.950000 -7.319403005 -10.855710876 8.196446925 1 1 0 + 1067 1 3 -1.050000 -5.994134917 -12.570995780 5.891626886 1 1 0 + 1068 1 3 -1.050000 -9.466833364 -10.550190406 5.896222036 1 1 0 + 1069 1 3 -1.050000 -8.598211879 -13.055467795 6.134239507 1 1 0 + 1070 1 5 0.425000 -8.410953263 -10.848852361 7.995024441 1 1 0 + 1071 1 1 1.575000 -11.519273565 -15.127856157 9.189872068 1 1 0 + 1072 1 2 2.100000 -7.121133356 -13.550645221 6.510105475 1 1 0 + 1073 1 2 2.100000 -7.213798938 -16.497583970 6.503672592 1 1 0 + 1074 1 3 -1.050000 -6.927970793 -13.625701130 8.128441816 1 1 0 + 1075 1 3 -1.050000 -7.367309777 -16.370084990 8.125684876 1 1 0 + 1076 1 4 -0.950000 -9.927570310 -15.338622186 8.196446925 1 1 0 + 1077 1 3 -1.050000 -8.602302221 -17.053907091 5.891626886 1 1 0 + 1078 1 3 -1.050000 -6.915000821 -15.033101717 5.896222036 1 1 0 + 1079 1 3 -1.050000 -6.046379336 -17.538379106 6.134239507 1 1 0 + 1080 1 5 0.425000 -11.019120567 -15.331763672 7.995024441 1 1 0 + 1081 1 1 1.575000 -3.793785299 -16.616182789 9.189872068 1 1 0 + 1082 1 2 2.100000 0.418286851 -9.452909781 -6.523590700 1 1 1 + 1083 1 2 2.100000 0.454617670 -15.471793653 -6.517157818 1 1 1 + 1084 1 3 -1.050000 -0.194866999 17.519615583 -8.141927041 1 0 1 + 1085 1 3 -1.050000 0.608128509 -15.599292633 -8.139170101 1 1 1 + 1086 1 4 -0.950000 -1.991610806 -16.630755436 -8.209932150 1 1 1 + 1087 1 3 -1.050000 -3.316878894 -14.915470532 -5.905112111 1 1 1 + 1088 1 3 -1.050000 0.155819553 -16.936275906 -5.909707262 1 1 1 + 1089 1 3 -1.050000 -0.712801931 -14.430998517 -6.147724732 1 1 1 + 1090 1 5 0.425000 -0.900060548 -16.637613951 -8.008509666 1 1 1 + 1091 1 1 1.575000 -1.185617994 -12.133271479 9.189872068 1 1 0 + 1092 1 2 2.100000 -2.189880454 -13.935821091 -6.523590700 1 1 1 + 1093 1 2 2.100000 -2.097214872 -10.988882342 -6.517157818 1 1 1 + 1094 1 3 -1.050000 -2.383043018 -13.860765182 -8.141927041 1 1 1 + 1095 1 3 -1.050000 -1.943704034 -11.116381322 -8.139170101 1 1 1 + 1096 1 4 -0.950000 0.616556499 -12.147844126 -8.209932150 1 1 1 + 1097 1 3 -1.050000 -0.708711589 -10.432559221 -5.905112111 1 1 1 + 1098 1 3 -1.050000 -2.396012990 -12.453364595 -5.909707262 1 1 1 + 1099 1 3 -1.050000 -3.264634474 -9.948087206 -6.147724732 1 1 1 + 1100 1 5 0.425000 1.708106757 -12.154702640 -8.008509666 1 1 1 + 1101 1 1 1.575000 -3.751106413 -10.644944847 9.189872068 1 1 0 + 1102 1 2 2.100000 -4.932957337 17.829735544 6.510105475 1 0 0 + 1103 1 2 2.100000 -4.605631634 -12.014672659 6.503672592 1 1 0 + 1104 1 3 -1.050000 -4.319803488 -9.142789819 8.128441816 1 1 0 + 1105 1 3 -1.050000 -4.759142472 -11.887173679 8.125684876 1 1 0 + 1106 1 4 -0.950000 -2.159403158 -10.855710876 8.196446925 1 1 0 + 1107 1 3 -1.050000 -0.834135069 -12.570995780 5.891626886 1 1 0 + 1108 1 3 -1.050000 -4.306833516 -10.550190406 5.896222036 1 1 0 + 1109 1 3 -1.050000 -3.438212032 -13.055467795 6.134239507 1 1 0 + 1110 1 5 0.425000 -3.250953415 -10.848852361 7.995024441 1 1 0 + 1111 1 1 1.575000 -6.359273718 -15.127856157 9.189872068 1 1 0 + 1112 1 2 2.100000 -1.961133509 -13.550645221 6.510105475 1 1 0 + 1113 1 2 2.100000 -2.053799091 -16.497583970 6.503672592 1 1 0 + 1114 1 3 -1.050000 -1.767970945 -13.625701130 8.128441816 1 1 0 + 1115 1 3 -1.050000 -2.207309929 -16.370084990 8.125684876 1 1 0 + 1116 1 4 -0.950000 -4.767570462 -15.338622186 8.196446925 1 1 0 + 1117 1 3 -1.050000 -3.442302374 -17.053907091 5.891626886 1 1 0 + 1118 1 3 -1.050000 -1.755000973 -15.033101717 5.896222036 1 1 0 + 1119 1 3 -1.050000 -0.886379489 -17.538379106 6.134239507 1 1 0 + 1120 1 5 0.425000 -5.859120720 -15.331763672 7.995024441 1 1 0 + 1121 1 1 1.575000 1.422549921 -7.650360168 9.189872068 0 1 0 + 1122 1 2 2.100000 5.634622070 -0.487087159 -6.523590700 0 1 1 + 1123 1 2 2.100000 5.670952890 -6.505971031 -6.517157818 0 1 1 + 1124 1 3 -1.050000 5.385124745 -9.377853872 -8.141927041 0 1 1 + 1125 1 3 -1.050000 5.824463729 -6.633470011 -8.139170101 0 1 1 + 1126 1 4 -0.950000 3.224724414 -7.664932815 -8.209932150 0 1 1 + 1127 1 3 -1.050000 1.899456326 -5.949647910 -5.905112111 0 1 1 + 1128 1 3 -1.050000 5.372154773 -7.970453284 -5.909707262 0 1 1 + 1129 1 3 -1.050000 4.503533288 -5.465175896 -6.147724732 0 1 1 + 1130 1 5 0.425000 4.316274672 -7.671791329 -8.008509666 0 1 1 + 1131 1 1 1.575000 4.030717226 -3.167448857 9.189872068 0 1 0 + 1132 1 2 2.100000 3.026454766 -4.969998470 -6.523590700 0 1 1 + 1133 1 2 2.100000 3.119120347 -2.023059720 -6.517157818 0 1 1 + 1134 1 3 -1.050000 2.833292202 -4.894942561 -8.141927041 0 1 1 + 1135 1 3 -1.050000 3.272631186 -2.150558701 -8.139170101 0 1 1 + 1136 1 4 -0.950000 5.832891719 -3.182021504 -8.209932150 0 1 1 + 1137 1 3 -1.050000 4.507623630 -1.466736599 -5.905112111 0 1 1 + 1138 1 3 -1.050000 2.820322230 -3.487541973 -5.909707262 0 1 1 + 1139 1 3 -1.050000 1.951700746 -0.982264585 -6.147724732 0 1 1 + 1140 1 5 0.425000 6.924441976 -3.188880018 -8.008509666 0 1 1 + 1141 1 1 1.575000 1.465228806 -1.679122225 9.189872068 0 1 0 + 1142 1 2 2.100000 0.647034406 -9.067733910 6.510105475 0 1 0 + 1143 1 2 2.100000 0.610703586 -3.048850038 6.503672592 0 1 0 + 1144 1 3 -1.050000 0.896531732 -0.176967197 8.128441816 0 1 0 + 1145 1 3 -1.050000 0.457192747 -2.921351057 8.125684876 0 1 0 + 1146 1 4 -0.950000 3.056932062 -1.889888254 8.196446925 0 1 0 + 1147 1 3 -1.050000 4.382200150 -3.605173159 5.891626886 0 1 0 + 1148 1 3 -1.050000 0.909501703 -1.584367785 5.896222036 0 1 0 + 1149 1 3 -1.050000 1.778123188 -4.089645173 6.134239507 0 1 0 + 1150 1 5 0.425000 1.965381804 -1.883029740 7.995024441 0 1 0 + 1151 1 1 1.575000 -1.142938498 -6.162033536 9.189872068 0 1 0 + 1152 1 2 2.100000 3.255201710 -4.584822599 6.510105475 0 1 0 + 1153 1 2 2.100000 3.162536129 -7.531761349 6.503672592 0 1 0 + 1154 1 3 -1.050000 3.448364274 -4.659878508 8.128441816 0 1 0 + 1155 1 3 -1.050000 3.009025290 -7.404262368 8.125684876 0 1 0 + 1156 1 4 -0.950000 0.448764757 -6.372799565 8.196446925 0 1 0 + 1157 1 3 -1.050000 1.774032846 -8.088084470 5.891626886 0 1 0 + 1158 1 3 -1.050000 3.461334246 -6.067279095 5.896222036 0 1 0 + 1159 1 3 -1.050000 4.329955730 -8.572556484 6.134239507 0 1 0 + 1160 1 5 0.425000 -0.642785500 -6.365941050 7.995024441 0 1 0 + 1161 1 1 1.575000 6.582549768 -7.650360168 9.189872068 0 1 0 + 1162 1 2 2.100000 -9.845378082 -0.487087159 -6.523590700 1 1 1 + 1163 1 2 2.100000 -9.809047263 -6.505971031 -6.517157818 1 1 1 + 1164 1 3 -1.050000 -10.094875408 -9.377853872 -8.141927041 1 1 1 + 1165 1 3 -1.050000 -9.655536424 -6.633470011 -8.139170101 1 1 1 + 1166 1 4 -0.950000 8.384724261 -7.664932815 -8.209932150 0 1 1 + 1167 1 3 -1.050000 7.059456173 -5.949647910 -5.905112111 0 1 1 + 1168 1 3 -1.050000 -10.107845380 -7.970453284 -5.909707262 1 1 1 + 1169 1 3 -1.050000 -10.976466864 -5.465175896 -6.147724732 1 1 1 + 1170 1 5 0.425000 9.476274519 -7.671791329 -8.008509666 0 1 1 + 1171 1 1 1.575000 -11.449282927 -3.167448857 9.189872068 1 1 0 + 1172 1 2 2.100000 8.186454613 -4.969998470 -6.523590700 0 1 1 + 1173 1 2 2.100000 8.279120195 -2.023059720 -6.517157818 0 1 1 + 1174 1 3 -1.050000 7.993292049 -4.894942561 -8.141927041 0 1 1 + 1175 1 3 -1.050000 8.432631033 -2.150558701 -8.139170101 0 1 1 + 1176 1 4 -0.950000 -9.647108434 -3.182021504 -8.209932150 1 1 1 + 1177 1 3 -1.050000 -10.972376522 -1.466736599 -5.905112111 1 1 1 + 1178 1 3 -1.050000 7.980322077 -3.487541973 -5.909707262 0 1 1 + 1179 1 3 -1.050000 7.111700593 -0.982264585 -6.147724732 0 1 1 + 1180 1 5 0.425000 -8.555558176 -3.188880018 -8.008509666 1 1 1 + 1181 1 1 1.575000 6.625228654 -1.679122225 9.189872068 0 1 0 + 1182 1 2 2.100000 5.807034253 -9.067733910 6.510105475 0 1 0 + 1183 1 2 2.100000 5.770703433 -3.048850038 6.503672592 0 1 0 + 1184 1 3 -1.050000 6.056531579 -0.176967197 8.128441816 0 1 0 + 1185 1 3 -1.050000 5.617192595 -2.921351057 8.125684876 0 1 0 + 1186 1 4 -0.950000 -12.423068091 -1.889888254 8.196446925 1 1 0 + 1187 1 3 -1.050000 -11.097800002 -3.605173159 5.891626886 1 1 0 + 1188 1 3 -1.050000 6.069501551 -1.584367785 5.896222036 0 1 0 + 1189 1 3 -1.050000 6.938123035 -4.089645173 6.134239507 0 1 0 + 1190 1 5 0.425000 -13.514618348 -1.883029740 7.995024441 1 1 0 + 1191 1 1 1.575000 4.017061349 -6.162033536 9.189872068 0 1 0 + 1192 1 2 2.100000 -12.224798442 -4.584822599 6.510105475 1 1 0 + 1193 1 2 2.100000 -12.317464024 -7.531761349 6.503672592 1 1 0 + 1194 1 3 -1.050000 -12.031635878 -4.659878508 8.128441816 1 1 0 + 1195 1 3 -1.050000 -12.470974862 -7.404262368 8.125684876 1 1 0 + 1196 1 4 -0.950000 5.608764605 -6.372799565 8.196446925 0 1 0 + 1197 1 3 -1.050000 6.934032693 -8.088084470 5.891626886 0 1 0 + 1198 1 3 -1.050000 -12.018665906 -6.067279095 5.896222036 1 1 0 + 1199 1 3 -1.050000 -11.150044422 -8.572556484 6.134239507 1 1 0 + 1200 1 5 0.425000 4.517214347 -6.365941050 7.995024441 0 1 0 + 1201 1 1 1.575000 -8.897450384 -7.650360168 9.189872068 1 1 0 + 1202 1 2 2.100000 -4.685378235 -0.487087159 -6.523590700 1 1 1 + 1203 1 2 2.100000 -4.649047415 -6.505971031 -6.517157818 1 1 1 + 1204 1 3 -1.050000 -4.934875561 -9.377853872 -8.141927041 1 1 1 + 1205 1 3 -1.050000 -4.495536577 -6.633470011 -8.139170101 1 1 1 + 1206 1 4 -0.950000 -7.095275891 -7.664932815 -8.209932150 1 1 1 + 1207 1 3 -1.050000 -8.420543979 -5.949647910 -5.905112111 1 1 1 + 1208 1 3 -1.050000 -4.947845532 -7.970453284 -5.909707262 1 1 1 + 1209 1 3 -1.050000 -5.816467017 -5.465175896 -6.147724732 1 1 1 + 1210 1 5 0.425000 -6.003725634 -7.671791329 -8.008509666 1 1 1 + 1211 1 1 1.575000 -6.289283080 -3.167448857 9.189872068 1 1 0 + 1212 1 2 2.100000 -7.293545540 -4.969998470 -6.523590700 1 1 1 + 1213 1 2 2.100000 -7.200879958 -2.023059720 -6.517157818 1 1 1 + 1214 1 3 -1.050000 -7.486708103 -4.894942561 -8.141927041 1 1 1 + 1215 1 3 -1.050000 -7.047369119 -2.150558701 -8.139170101 1 1 1 + 1216 1 4 -0.950000 -4.487108587 -3.182021504 -8.209932150 1 1 1 + 1217 1 3 -1.050000 -5.812376675 -1.466736599 -5.905112111 1 1 1 + 1218 1 3 -1.050000 -7.499678075 -3.487541973 -5.909707262 1 1 1 + 1219 1 3 -1.050000 -8.368299560 -0.982264585 -6.147724732 1 1 1 + 1220 1 5 0.425000 -3.395558329 -3.188880018 -8.008509666 1 1 1 + 1221 1 1 1.575000 -8.854771499 -1.679122225 9.189872068 1 1 0 + 1222 1 2 2.100000 -9.672965899 -9.067733910 6.510105475 1 1 0 + 1223 1 2 2.100000 -9.709296719 -3.048850038 6.503672592 1 1 0 + 1224 1 3 -1.050000 -9.423468574 -0.176967197 8.128441816 1 1 0 + 1225 1 3 -1.050000 -9.862807558 -2.921351057 8.125684876 1 1 0 + 1226 1 4 -0.950000 -7.263068243 -1.889888254 8.196446925 1 1 0 + 1227 1 3 -1.050000 -5.937800155 -3.605173159 5.891626886 1 1 0 + 1228 1 3 -1.050000 -9.410498602 -1.584367785 5.896222036 1 1 0 + 1229 1 3 -1.050000 -8.541877117 -4.089645173 6.134239507 1 1 0 + 1230 1 5 0.425000 -8.354618501 -1.883029740 7.995024441 1 1 0 + 1231 1 1 1.575000 -11.462938804 -6.162033536 9.189872068 1 1 0 + 1232 1 2 2.100000 -7.064798595 -4.584822599 6.510105475 1 1 0 + 1233 1 2 2.100000 -7.157464176 -7.531761349 6.503672592 1 1 0 + 1234 1 3 -1.050000 -6.871636031 -4.659878508 8.128441816 1 1 0 + 1235 1 3 -1.050000 -7.310975015 -7.404262368 8.125684876 1 1 0 + 1236 1 4 -0.950000 -9.871235548 -6.372799565 8.196446925 1 1 0 + 1237 1 3 -1.050000 -8.545967459 -8.088084470 5.891626886 1 1 0 + 1238 1 3 -1.050000 -6.858666059 -6.067279095 5.896222036 1 1 0 + 1239 1 3 -1.050000 -5.990044575 -8.572556484 6.134239507 1 1 0 + 1240 1 5 0.425000 -10.962785805 -6.365941050 7.995024441 1 1 0 + 1241 1 1 1.575000 -3.737450537 -7.650360168 9.189872068 1 1 0 + 1242 1 2 2.100000 0.474621612 -0.487087159 -6.523590700 1 1 1 + 1243 1 2 2.100000 0.510952432 -6.505971031 -6.517157818 1 1 1 + 1244 1 3 -1.050000 0.225124287 -9.377853872 -8.141927041 1 1 1 + 1245 1 3 -1.050000 0.664463271 -6.633470011 -8.139170101 1 1 1 + 1246 1 4 -0.950000 -1.935276044 -7.664932815 -8.209932150 1 1 1 + 1247 1 3 -1.050000 -3.260544132 -5.949647910 -5.905112111 1 1 1 + 1248 1 3 -1.050000 0.212154315 -7.970453284 -5.909707262 1 1 1 + 1249 1 3 -1.050000 -0.656467169 -5.465175896 -6.147724732 1 1 1 + 1250 1 5 0.425000 -0.843725786 -7.671791329 -8.008509666 1 1 1 + 1251 1 1 1.575000 -1.129283232 -3.167448857 9.189872068 1 1 0 + 1252 1 2 2.100000 -2.133545692 -4.969998470 -6.523590700 1 1 1 + 1253 1 2 2.100000 -2.040880111 -2.023059720 -6.517157818 1 1 1 + 1254 1 3 -1.050000 -2.326708256 -4.894942561 -8.141927041 1 1 1 + 1255 1 3 -1.050000 -1.887369272 -2.150558701 -8.139170101 1 1 1 + 1256 1 4 -0.950000 0.672891261 -3.182021504 -8.209932150 1 1 1 + 1257 1 3 -1.050000 -0.652376827 -1.466736599 -5.905112111 1 1 1 + 1258 1 3 -1.050000 -2.339678228 -3.487541973 -5.909707262 1 1 1 + 1259 1 3 -1.050000 -3.208299712 -0.982264585 -6.147724732 1 1 1 + 1260 1 5 0.425000 1.764441519 -3.188880018 -8.008509666 1 1 1 + 1261 1 1 1.575000 -3.694771652 -1.679122225 9.189872068 1 1 0 + 1262 1 2 2.100000 -4.512966052 -9.067733910 6.510105475 1 1 0 + 1263 1 2 2.100000 -4.549296872 -3.048850038 6.503672592 1 1 0 + 1264 1 3 -1.050000 -4.263468726 -0.176967197 8.128441816 1 1 0 + 1265 1 3 -1.050000 -4.702807710 -2.921351057 8.125684876 1 1 0 + 1266 1 4 -0.950000 -2.103068396 -1.889888254 8.196446925 1 1 0 + 1267 1 3 -1.050000 -0.777800307 -3.605173159 5.891626886 1 1 0 + 1268 1 3 -1.050000 -4.250498754 -1.584367785 5.896222036 1 1 0 + 1269 1 3 -1.050000 -3.381877270 -4.089645173 6.134239507 1 1 0 + 1270 1 5 0.425000 -3.194618653 -1.883029740 7.995024441 1 1 0 + 1271 1 1 1.575000 -6.302938956 -6.162033536 9.189872068 1 1 0 + 1272 1 2 2.100000 -1.904798747 -4.584822599 6.510105475 1 1 0 + 1273 1 2 2.100000 -1.997464329 -7.531761349 6.503672592 1 1 0 + 1274 1 3 -1.050000 -1.711636183 -4.659878508 8.128441816 1 1 0 + 1275 1 3 -1.050000 -2.150975168 -7.404262368 8.125684876 1 1 0 + 1276 1 4 -0.950000 -4.711235700 -6.372799565 8.196446925 1 1 0 + 1277 1 3 -1.050000 -3.385967612 -8.088084470 5.891626886 1 1 0 + 1278 1 3 -1.050000 -1.698666212 -6.067279095 5.896222036 1 1 0 + 1279 1 3 -1.050000 -0.830044727 -8.572556484 6.134239507 1 1 0 + 1280 1 5 0.425000 -5.802785958 -6.365941050 7.995024441 1 1 0 + +Bonds + + 1 1 6 10 + 2 1 16 20 + 3 1 26 30 + 4 1 36 40 + 5 1 46 50 + 6 1 56 60 + 7 1 66 70 + 8 1 76 80 + 9 1 86 90 + 10 1 96 100 + 11 1 106 110 + 12 1 116 120 + 13 1 126 130 + 14 1 136 140 + 15 1 146 150 + 16 1 156 160 + 17 1 166 170 + 18 1 176 180 + 19 1 186 190 + 20 1 196 200 + 21 1 206 210 + 22 1 216 220 + 23 1 226 230 + 24 1 236 240 + 25 1 246 250 + 26 1 256 260 + 27 1 266 270 + 28 1 276 280 + 29 1 286 290 + 30 1 296 300 + 31 1 306 310 + 32 1 316 320 + 33 1 326 330 + 34 1 336 340 + 35 1 346 350 + 36 1 356 360 + 37 1 366 370 + 38 1 376 380 + 39 1 386 390 + 40 1 396 400 + 41 1 406 410 + 42 1 416 420 + 43 1 426 430 + 44 1 436 440 + 45 1 446 450 + 46 1 456 460 + 47 1 466 470 + 48 1 476 480 + 49 1 486 490 + 50 1 496 500 + 51 1 506 510 + 52 1 516 520 + 53 1 526 530 + 54 1 536 540 + 55 1 546 550 + 56 1 556 560 + 57 1 566 570 + 58 1 576 580 + 59 1 586 590 + 60 1 596 600 + 61 1 606 610 + 62 1 616 620 + 63 1 626 630 + 64 1 636 640 + 65 1 646 650 + 66 1 656 660 + 67 1 666 670 + 68 1 676 680 + 69 1 686 690 + 70 1 696 700 + 71 1 706 710 + 72 1 716 720 + 73 1 726 730 + 74 1 736 740 + 75 1 746 750 + 76 1 756 760 + 77 1 766 770 + 78 1 776 780 + 79 1 786 790 + 80 1 796 800 + 81 1 806 810 + 82 1 816 820 + 83 1 826 830 + 84 1 836 840 + 85 1 846 850 + 86 1 856 860 + 87 1 866 870 + 88 1 876 880 + 89 1 886 890 + 90 1 896 900 + 91 1 906 910 + 92 1 916 920 + 93 1 926 930 + 94 1 936 940 + 95 1 946 950 + 96 1 956 960 + 97 1 966 970 + 98 1 976 980 + 99 1 986 990 + 100 1 996 1000 + 101 1 1006 1010 + 102 1 1016 1020 + 103 1 1026 1030 + 104 1 1036 1040 + 105 1 1046 1050 + 106 1 1056 1060 + 107 1 1066 1070 + 108 1 1076 1080 + 109 1 1086 1090 + 110 1 1096 1100 + 111 1 1106 1110 + 112 1 1116 1120 + 113 1 1126 1130 + 114 1 1136 1140 + 115 1 1146 1150 + 116 1 1156 1160 + 117 1 1166 1170 + 118 1 1176 1180 + 119 1 1186 1190 + 120 1 1196 1200 + 121 1 1206 1210 + 122 1 1216 1220 + 123 1 1226 1230 + 124 1 1236 1240 + 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..742aa59587 --- /dev/null +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 @@ -0,0 +1,2728 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 100 + +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 + +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 + +1 553.935 1 + +Atoms + +1 1 1 1.5750000000000000e+00 2.9181843045640097e+00 1.3940498960847059e+00 9.2340967653878891e-03 0 0 0 +2 1 2 2.1000000000000001e+00 3.7073513941069294e+00 8.7577386345739576e+00 2.7737258238835487e+00 0 0 0 +3 1 2 2.1000000000000001e+00 3.7295387542643610e+00 2.7514817922552126e+00 2.7754883709415132e+00 0 0 0 +4 1 3 -1.0500000000000000e+00 3.5099247198465129e+00 -1.2549820598252026e-01 1.1455245288613796e+00 0 0 0 +5 1 3 -1.0500000000000000e+00 3.8641459288626336e+00 2.6606338286250626e+00 1.1515490570111524e+00 0 0 0 +6 1 4 -9.4999999999999996e-01 1.2257831605194038e+00 1.4682034965493607e+00 1.0173047259698347e+00 0 0 0 +7 1 3 -1.0500000000000000e+00 -1.2371834622510569e-01 3.4500622213920131e+00 3.2505942162571255e+00 0 0 0 +8 1 3 -1.0500000000000000e+00 3.6134514555627302e+00 1.2774235654227972e+00 3.2503790568677005e+00 0 0 0 +9 1 3 -1.0500000000000000e+00 2.4668324640692454e+00 3.6068322258659897e+00 3.0625972692880978e+00 0 0 0 +10 1 5 4.2499999999999999e-01 7.1502360807393472e-01 5.9168397672752704e-01 1.1550714134040199e+00 0 0 0 +11 1 1 1.5750000000000000e+00 5.5287803573232814e+00 5.8777628276084535e+00 1.5818558759413293e-02 0 0 0 +12 1 2 2.1000000000000001e+00 1.0982632776410952e+00 4.2776698897313032e+00 2.7687836138940334e+00 0 0 0 +13 1 2 2.1000000000000001e+00 1.1793807246604047e+00 7.2313579056133115e+00 2.7814240681785058e+00 0 0 0 +14 1 3 -1.0500000000000000e+00 9.5858684032157804e-01 4.3507830467182309e+00 1.1529783450605535e+00 0 0 0 +15 1 3 -1.0500000000000000e+00 1.3151092622291145e+00 7.1397445667227899e+00 1.1600283120641173e+00 0 0 0 +16 1 4 -9.4999999999999996e-01 3.8414815014337531e+00 5.9562970318948807e+00 1.0308706572416639e+00 0 0 0 +17 1 3 -1.0500000000000000e+00 2.4870332642081223e+00 7.9282412354621101e+00 3.2591748232874060e+00 0 0 0 +18 1 3 -1.0500000000000000e+00 1.0603410295172733e+00 5.7574985699545884e+00 3.2570920262590857e+00 0 0 0 +19 1 3 -1.0500000000000000e+00 -8.1286792635351546e-02 8.0923795800776510e+00 3.0683190788551666e+00 0 0 0 +20 1 5 4.2499999999999999e-01 3.3348353656920935e+00 5.0822010840192107e+00 1.1943947080225996e+00 0 0 0 +21 1 1 1.5750000000000000e+00 2.9393536672515719e+00 7.3804881375233045e+00 1.5838507742252261e-02 0 0 0 +22 1 2 2.1000000000000001e+00 2.1496285432378848e+00 8.5746434203954891e-03 -2.7504981414008842e+00 0 0 0 +23 1 2 2.1000000000000001e+00 2.1254678497731980e+00 6.0184503373647615e+00 -2.7475528826831859e+00 0 0 0 +24 1 3 -1.0500000000000000e+00 2.3580919423094198e+00 8.8949831871341516e+00 -1.1236671837246828e+00 0 0 0 +25 1 3 -1.0500000000000000e+00 1.9840721366565788e+00 6.1124703193525001e+00 -1.1260675124463422e+00 0 0 0 +26 1 4 -9.4999999999999996e-01 4.6159387449941516e+00 7.2751601759450502e+00 -1.0223401924299189e+00 0 0 0 +27 1 3 -1.0500000000000000e+00 5.9794462716790733e+00 5.3164707099933146e+00 -3.2244722322227304e+00 0 0 0 +28 1 3 -1.0500000000000000e+00 2.2399583197725050e+00 7.4922069379996366e+00 -3.2264936141302707e+00 0 0 0 +29 1 3 -1.0500000000000000e+00 3.3884528032433323e+00 5.1626134100698202e+00 -3.0295950264996439e+00 0 0 0 +30 1 5 4.2499999999999999e-01 5.1031273830721577e+00 8.1185536590698604e+00 -1.3314430838681233e+00 0 0 0 +31 1 1 1.5750000000000000e+00 3.2846504706283852e-01 2.8988361277322028e+00 8.8183866668440913e-03 0 0 0 +32 1 2 2.1000000000000001e+00 4.7576783051225942e+00 4.4895526366419816e+00 -2.7425066314812634e+00 0 0 0 +33 1 2 2.1000000000000001e+00 4.6783183817373200e+00 1.5354330327670951e+00 -2.7551492847444621e+00 0 0 0 +34 1 3 -1.0500000000000000e+00 4.9013036267823971e+00 4.4108681127969582e+00 -1.1266212975805683e+00 0 0 0 +35 1 3 -1.0500000000000000e+00 4.5393998046955915e+00 1.6266484909844152e+00 -1.1320991832911744e+00 0 0 0 +36 1 4 -9.4999999999999996e-01 2.0152440438407631e+00 2.8097969815934825e+00 -1.0152029311013973e+00 0 0 0 +37 1 3 -1.0500000000000000e+00 3.3736351876767703e+00 8.3256378957671373e-01 -3.2315257474119896e+00 0 0 0 +38 1 3 -1.0500000000000000e+00 4.7888478578463296e+00 3.0099718008256282e+00 -3.2317549292159882e+00 0 0 0 +39 1 3 -1.0500000000000000e+00 5.9445206570517364e+00 6.8681326575416080e-01 -3.0420279397414287e+00 0 0 0 +40 1 5 4.2499999999999999e-01 2.5169698186996960e+00 3.6735773254810269e+00 -1.2354457711152893e+00 0 0 0 +41 1 1 1.5750000000000000e+00 8.0781895657408569e+00 1.3940468229074483e+00 9.2361555151203589e-03 0 0 0 +42 1 2 2.1000000000000001e+00 -1.1772646971508982e+01 8.7577405536920274e+00 2.7737281083448622e+00 1 0 0 +43 1 2 2.1000000000000001e+00 -1.1750460337451164e+01 2.7514815564821156e+00 2.7754884219953055e+00 1 0 0 +44 1 3 -1.0500000000000000e+00 -1.1970075430711471e+01 -1.2549763511069756e-01 1.1455243943334121e+00 1 0 0 +45 1 3 -1.0500000000000000e+00 -1.1615849369310848e+01 2.6606336128145749e+00 1.1515484018176458e+00 1 0 0 +46 1 4 -9.4999999999999996e-01 6.3857830750754125e+00 1.4682093342990079e+00 1.0173137533521235e+00 0 0 0 +47 1 3 -1.0500000000000000e+00 5.0362809862511320e+00 3.4500599757949004e+00 3.2505953992179180e+00 0 0 0 +48 1 3 -1.0500000000000000e+00 -1.1866548408412738e+01 1.2774249873109973e+00 3.2503792901090698e+00 1 0 0 +49 1 3 -1.0500000000000000e+00 7.6268338070717832e+00 3.6068351104669105e+00 3.0625928215330944e+00 0 0 0 +50 1 5 4.2499999999999999e-01 5.8750442223033303e+00 5.9168671979982435e-01 1.1551294404129369e+00 0 0 0 +51 1 1 1.5750000000000000e+00 -9.9512284322095397e+00 5.8777650953334337e+00 1.5817217107313652e-02 1 0 0 +52 1 2 2.1000000000000001e+00 6.2582624746836295e+00 4.2776692843107149e+00 2.7687857006526020e+00 0 0 0 +53 1 2 2.1000000000000001e+00 6.3393827858479526e+00 7.2313559094803104e+00 2.7814260197871423e+00 0 0 0 +54 1 3 -1.0500000000000000e+00 6.1185815666729972e+00 4.3507849444963291e+00 1.1529802875402311e+00 0 0 0 +55 1 3 -1.0500000000000000e+00 6.4751093766765173e+00 7.1397395345991512e+00 1.1600299881376017e+00 0 0 0 +56 1 4 -9.4999999999999996e-01 -1.1638509783727779e+01 5.9563055887117642e+00 1.0308802681714724e+00 1 0 0 +57 1 3 -1.0500000000000000e+00 7.6470325371171128e+00 7.9282431370321795e+00 3.2591737328207824e+00 0 0 0 +58 1 3 -1.0500000000000000e+00 6.2203384582398371e+00 5.7574978624101867e+00 3.2570952709813383e+00 0 0 0 +59 1 3 -1.0500000000000000e+00 5.0787139693767251e+00 8.0923800371900967e+00 3.0683158645681008e+00 0 0 0 +60 1 5 4.2499999999999999e-01 8.4948503598131495e+00 5.0822210438605957e+00 1.1944782647191694e+00 0 0 0 +61 1 1 1.5750000000000000e+00 8.0993576857564378e+00 7.3804875358899587e+00 1.5840494012762107e-02 0 0 0 +62 1 2 2.1000000000000001e+00 7.3096283952920835e+00 8.5744292033496095e-03 -2.7504961665351892e+00 0 0 0 +63 1 2 2.1000000000000001e+00 7.2854695889394101e+00 6.0184492959381934e+00 -2.7475512604452366e+00 0 0 0 +64 1 3 -1.0500000000000000e+00 7.5180889968676183e+00 8.8949859947902752e+00 -1.1236653178517138e+00 0 0 0 +65 1 3 -1.0500000000000000e+00 7.1440732178329540e+00 6.1124677551670281e+00 -1.1260659323614917e+00 0 0 0 +66 1 4 -9.4999999999999996e-01 -1.0864063656127900e+01 7.2751613852182473e+00 -1.0223394833825719e+00 1 0 0 +67 1 3 -1.0500000000000000e+00 -9.5005529248024025e+00 5.3164682422424576e+00 -3.2244718566537820e+00 1 0 0 +68 1 3 -1.0500000000000000e+00 7.3999552275758660e+00 7.4922075333439615e+00 -3.2264905770272998e+00 0 0 0 +69 1 3 -1.0500000000000000e+00 8.5484538103238989e+00 5.1626159124099331e+00 -3.0295986933437327e+00 0 0 0 +70 1 5 4.2499999999999999e-01 -1.0376885999858491e+01 8.1185570528737649e+00 -1.3314536045877965e+00 1 0 0 +71 1 1 1.5750000000000000e+00 5.4884728848472744e+00 2.8988335733956632e+00 8.8201821199298536e-03 0 0 0 +72 1 2 2.1000000000000001e+00 -1.0722324379445324e+01 4.4895519320603832e+00 -2.7425082732406754e+00 1 0 0 +73 1 2 2.1000000000000001e+00 -1.0801683278311836e+01 1.5354328954119474e+00 -2.7551497880755766e+00 1 0 0 +74 1 3 -1.0500000000000000e+00 -1.0578698158457764e+01 4.4108681250488111e+00 -1.1266209820685091e+00 1 0 0 +75 1 3 -1.0500000000000000e+00 -1.0940602894455520e+01 1.6266467007604959e+00 -1.1320989503609731e+00 1 0 0 +76 1 4 -9.4999999999999996e-01 7.1752475064374508e+00 2.8098060229146071e+00 -1.0151906589766995e+00 0 0 0 +77 1 3 -1.0500000000000000e+00 8.5336345700919480e+00 8.3256136942025805e-01 -3.2315256914186872e+00 0 0 0 +78 1 3 -1.0500000000000000e+00 -1.0691151880887796e+01 3.0099709082197244e+00 -3.2317547822419375e+00 1 0 0 +79 1 3 -1.0500000000000000e+00 -9.5354801454304390e+00 6.8681165495986463e-01 -3.0420254175386541e+00 1 0 0 +80 1 5 4.2499999999999999e-01 7.6769953270217641e+00 3.6735936136308780e+00 -1.2353597799009401e+00 0 0 0 +81 1 1 1.5750000000000000e+00 -7.4018156834157516e+00 1.3940498267845207e+00 9.2341172191829912e-03 1 0 0 +82 1 2 2.1000000000000001e+00 -6.6126486139241258e+00 8.7577386564423421e+00 2.7737258262471336e+00 1 0 0 +83 1 2 2.1000000000000001e+00 -6.5904613283607496e+00 2.7514816785118619e+00 2.7754883822192458e+00 1 0 0 +84 1 3 -1.0500000000000000e+00 -6.8100751799104264e+00 -1.2549822203802918e-01 1.1455245250037489e+00 1 0 0 +85 1 3 -1.0500000000000000e+00 -6.4558540038809511e+00 2.6606338686734112e+00 1.1515490428830653e+00 1 0 0 +86 1 4 -9.4999999999999996e-01 -9.0942168786093571e+00 1.4682033564725145e+00 1.0173048353315082e+00 1 0 0 +87 1 3 -1.0500000000000000e+00 -1.0443718281141235e+01 3.4500623943480377e+00 3.2505941748888905e+00 1 0 0 +88 1 3 -1.0500000000000000e+00 -6.7065484694691486e+00 1.2774237217274482e+00 3.2503789830048451e+00 1 0 0 +89 1 3 -1.0500000000000000e+00 -7.8531676029576225e+00 3.6068321305210063e+00 3.0625972745673877e+00 1 0 0 +90 1 5 4.2499999999999999e-01 -9.6049763952466609e+00 5.9168402807765119e-01 1.1550717463805391e+00 1 0 0 +91 1 1 1.5750000000000000e+00 -4.7912196555084909e+00 5.8777628185963628e+00 1.5818637392785106e-02 1 0 0 +92 1 2 2.1000000000000001e+00 -9.2217367423489147e+00 4.2776698061977569e+00 2.7687836693612979e+00 1 0 0 +93 1 2 2.1000000000000001e+00 -9.1406192690064536e+00 7.2313579369426684e+00 2.7814240346917387e+00 1 0 0 +94 1 3 -1.0500000000000000e+00 -9.3614131129886093e+00 4.3507830694144864e+00 1.1529784059432853e+00 1 0 0 +95 1 3 -1.0500000000000000e+00 -9.0048906852551376e+00 7.1397446087555245e+00 1.1600283019177606e+00 1 0 0 +96 1 4 -9.4999999999999996e-01 -6.4785184509382354e+00 5.9562970434063125e+00 1.0308706332329152e+00 1 0 0 +97 1 3 -1.0500000000000000e+00 -7.8329667310252340e+00 7.9282413242120136e+00 3.2591748265528295e+00 1 0 0 +98 1 3 -1.0500000000000000e+00 -9.2596588585334061e+00 5.7574987313866437e+00 3.2570919723466822e+00 1 0 0 +99 1 3 -1.0500000000000000e+00 -1.0401286862581250e+01 8.0923795374929135e+00 3.0683190457546186e+00 1 0 0 +100 1 5 4.2499999999999999e-01 -6.9851646544916939e+00 5.0822011697243248e+00 1.1943944362131411e+00 1 0 0 +101 1 1 1.5750000000000000e+00 -7.3806463357299190e+00 7.3804880885211404e+00 1.5838429298753454e-02 1 0 0 +102 1 2 2.1000000000000001e+00 -8.1703713310771988e+00 8.5746608785690626e-03 -2.7504980424842866e+00 1 0 0 +103 1 2 2.1000000000000001e+00 -8.1945323275444899e+00 6.0184502500917283e+00 -2.7475528837539054e+00 1 0 0 +104 1 3 -1.0500000000000000e+00 -7.9619080637885542e+00 8.8949831933859862e+00 -1.1236671500565745e+00 1 0 0 +105 1 3 -1.0500000000000000e+00 -8.3359278558246022e+00 6.1124703111367253e+00 -1.1260675054861888e+00 1 0 0 +106 1 4 -9.4999999999999996e-01 -5.7040612194432985e+00 7.2751602466710921e+00 -1.0223403226134700e+00 1 0 0 +107 1 3 -1.0500000000000000e+00 -4.3405537538255263e+00 5.3164706883910391e+00 -3.2244722490595308e+00 1 0 0 +108 1 3 -1.0500000000000000e+00 -8.0800417151952999e+00 7.4922069547101877e+00 -3.2264935905892305e+00 1 0 0 +109 1 3 -1.0500000000000000e+00 -6.9315471505023067e+00 5.1626133176122515e+00 -3.0295950390391173e+00 1 0 0 +110 1 5 4.2499999999999999e-01 -5.2168726148730524e+00 8.1185535511438154e+00 -1.3314430702931386e+00 1 0 0 +111 1 1 1.5750000000000000e+00 -9.9915348614344328e+00 2.8988361677063885e+00 8.8184517237905879e-03 1 0 0 +112 1 2 2.1000000000000001e+00 -5.5623217993451153e+00 4.4895527215617719e+00 -2.7425065919058378e+00 1 0 0 +113 1 2 2.1000000000000001e+00 -5.6416816379433659e+00 1.5354330960486955e+00 -2.7551492648452243e+00 1 0 0 +114 1 3 -1.0500000000000000e+00 -5.4186964164041349e+00 4.4108681390809927e+00 -1.1266212245683622e+00 1 0 0 +115 1 3 -1.0500000000000000e+00 -5.7806001318650173e+00 1.6266485007847322e+00 -1.1320991357765973e+00 1 0 0 +116 1 4 -9.4999999999999996e-01 -8.3047558725651225e+00 2.8097969608772360e+00 -1.0152028096430641e+00 1 0 0 +117 1 3 -1.0500000000000000e+00 -6.9463648941270124e+00 8.3256378373028284e-01 -3.2315257455775122e+00 1 0 0 +118 1 3 -1.0500000000000000e+00 -5.5311521520922371e+00 3.0099717297467308e+00 -3.2317549067275442e+00 1 0 0 +119 1 3 -1.0500000000000000e+00 -4.3754792787657371e+00 6.8681320804201818e-01 -3.0420279836711339e+00 1 0 0 +120 1 5 4.2499999999999999e-01 -7.8030301078286080e+00 3.6735772188252938e+00 -1.2354456232096709e+00 1 0 0 +121 1 1 1.5750000000000000e+00 -2.2418105330661700e+00 1.3940467442253244e+00 9.2362127554714846e-03 1 0 0 +122 1 2 2.1000000000000001e+00 -1.4526470583814692e+00 8.7577405549317682e+00 2.7737280503457864e+00 1 0 0 +123 1 2 2.1000000000000001e+00 -1.4304603016429134e+00 2.7514816082304527e+00 2.7754884447533730e+00 1 0 0 +124 1 3 -1.0500000000000000e+00 -1.6500755227706385e+00 -1.2549770273042071e-01 1.1455244330478109e+00 1 0 0 +125 1 3 -1.0500000000000000e+00 -1.2958494055542360e+00 2.6606336034784768e+00 1.1515484397802584e+00 1 0 0 +126 1 4 -9.4999999999999996e-01 -3.9342168915633415e+00 1.4682094214141266e+00 1.0173138250219012e+00 1 0 0 +127 1 3 -1.0500000000000000e+00 -5.2837189522970025e+00 3.4500600861308470e+00 3.2505954302319502e+00 1 0 0 +128 1 3 -1.0500000000000000e+00 -1.5465484917570702e+00 1.2774248326576476e+00 3.2503792898076469e+00 1 0 0 +129 1 3 -1.0500000000000000e+00 -2.6931660935902819e+00 3.6068350139432646e+00 3.0625928773896689e+00 1 0 0 +130 1 5 4.2499999999999999e-01 -4.4449558633498123e+00 5.9168668395037827e-01 1.1551293896194927e+00 1 0 0 +131 1 1 1.5750000000000000e+00 3.6877164782193006e-01 5.8777650912165385e+00 1.5817150747189146e-02 1 0 0 +132 1 2 2.1000000000000001e+00 -4.0617375772762188e+00 4.2776693106083989e+00 2.7687857850208601e+00 1 0 0 +133 1 2 2.1000000000000001e+00 -3.9806172582495076e+00 7.2313558938290434e+00 2.7814259950804896e+00 1 0 0 +134 1 3 -1.0500000000000000e+00 -4.2014184402319890e+00 4.3507849103013854e+00 1.1529802947660208e+00 1 0 0 +135 1 3 -1.0500000000000000e+00 -3.8448906073918021e+00 7.1397395282490983e+00 1.1600299603315243e+00 1 0 0 +136 1 4 -9.4999999999999996e-01 -1.3185098561518060e+00 5.9563056682421198e+00 1.0308802485197628e+00 1 0 0 +137 1 3 -1.0500000000000000e+00 -2.6729672971842531e+00 7.9282432283389461e+00 3.2591736523341588e+00 1 0 0 +138 1 3 -1.0500000000000000e+00 -4.0996614283272201e+00 5.7574979032638858e+00 3.2570953323553891e+00 1 0 0 +139 1 3 -1.0500000000000000e+00 -5.2412859022758642e+00 8.0923799801955703e+00 3.0683158558257126e+00 1 0 0 +140 1 5 4.2499999999999999e-01 -1.8251496447516047e+00 5.0822210510157575e+00 1.1944783318261365e+00 1 0 0 +141 1 1 1.5750000000000000e+00 -2.2206422623948683e+00 7.3804874661035456e+00 1.5840568424078327e-02 1 0 0 +142 1 2 2.1000000000000001e+00 -3.0103717366590503e+00 8.5744582599929231e-03 -2.7504962140350369e+00 1 0 0 +143 1 2 2.1000000000000001e+00 -3.0345303616566373e+00 6.0184491524444859e+00 -2.7475512257680279e+00 1 0 0 +144 1 3 -1.0500000000000000e+00 -2.8019109978936916e+00 8.8949859869856240e+00 -1.1236652992525631e+00 1 0 0 +145 1 3 -1.0500000000000000e+00 -3.1759267152560131e+00 6.1124676460171585e+00 -1.1260659219048126e+00 1 0 0 +146 1 4 -9.4999999999999996e-01 -5.4406366880684587e-01 7.2751613330570528e+00 -1.0223395364677970e+00 1 0 0 +147 1 3 -1.0500000000000000e+00 8.1944706179112003e-01 5.3164681505885234e+00 -3.2244718846913507e+00 1 0 0 +148 1 3 -1.0500000000000000e+00 -2.9200448159008241e+00 7.4922076620364635e+00 -3.2264905243236663e+00 1 0 0 +149 1 3 -1.0500000000000000e+00 -1.7715461358892455e+00 5.1626160314823899e+00 -3.0295988156649276e+00 1 0 0 +150 1 5 4.2499999999999999e-01 -5.6886054816962073e-02 8.1185569279399452e+00 -1.3314539098197047e+00 1 0 0 +151 1 1 1.5750000000000000e+00 -4.8315271785617604e+00 2.8988336154917995e+00 8.8202724600794369e-03 1 0 0 +152 1 2 2.1000000000000001e+00 -4.0232442311636873e-01 4.4895519600030376e+00 -2.7425083189174675e+00 1 0 0 +153 1 2 2.1000000000000001e+00 -4.8168326179287391e-01 1.5354329215305640e+00 -2.7551498218354213e+00 1 0 0 +154 1 3 -1.0500000000000000e+00 -2.5869819069960442e-01 4.4108681978982212e+00 -1.1266210916639228e+00 1 0 0 +155 1 3 -1.0500000000000000e+00 -6.2060283466819754e-01 1.6266466941235151e+00 -1.1320990169920631e+00 1 0 0 +156 1 4 -9.4999999999999996e-01 -3.1447525156123621e+00 2.8098060903938169e+00 -1.0151905064714946e+00 1 0 0 +157 1 3 -1.0500000000000000e+00 -1.7863654685868706e+00 8.3256151520433264e-01 -3.2315256544495776e+00 1 0 0 +158 1 3 -1.0500000000000000e+00 -3.7115181573242850e-01 3.0099709263728371e+00 -3.2317547966740801e+00 1 0 0 +159 1 3 -1.0500000000000000e+00 7.8451981401563486e-01 6.8681159879902154e-01 -3.0420255052720684e+00 1 0 0 +160 1 5 4.2499999999999999e-01 -2.6430045345789743e+00 3.6735938310135730e+00 -1.2353588053241564e+00 1 0 0 +161 1 1 1.5750000000000000e+00 2.9783608836912538e+00 1.0361137149912420e+01 1.7818011148255763e-02 0 0 0 +162 1 2 2.1000000000000001e+00 3.5360610925203950e+00 -1.8139331519186836e+01 2.7666566992251962e+00 0 1 0 +163 1 2 2.1000000000000001e+00 3.7878536835413374e+00 1.1711311679533136e+01 2.7826602133250642e+00 0 0 0 +164 1 3 -1.0500000000000000e+00 3.5653428391143507e+00 8.8297483956056233e+00 1.1605414908315286e+00 0 0 0 +165 1 3 -1.0500000000000000e+00 3.9263695506288627e+00 1.1616561478078168e+01 1.1647557742292012e+00 0 0 0 +166 1 4 -9.4999999999999996e-01 1.2974878727728569e+00 1.0447737594475388e+01 1.0416496805015107e+00 0 0 0 +167 1 3 -1.0500000000000000e+00 -6.3021639232545112e-02 1.2409056591381603e+01 3.2633807761805826e+00 0 0 0 +168 1 3 -1.0500000000000000e+00 3.6664195690611177e+00 1.0239152625121701e+01 3.2629017848636845e+00 0 0 0 +169 1 3 -1.0500000000000000e+00 2.5302999201623724e+00 1.2579024164378968e+01 3.0668956329912849e+00 0 0 0 +170 1 5 4.2499999999999999e-01 7.9409053633778370e-01 9.5801425518505248e+00 1.2421975274295267e+00 0 0 0 +171 1 1 1.5750000000000000e+00 5.5839590050957000e+00 1.4846810910182977e+01 1.4343205784191682e-02 0 0 0 +172 1 2 2.1000000000000001e+00 1.1542891896852669e+00 1.3239508636212776e+01 2.7731733135274830e+00 0 0 0 +173 1 2 2.1000000000000001e+00 1.2358945477303358e+00 1.6194044048123825e+01 2.7772564879657722e+00 0 0 0 +174 1 3 -1.0500000000000000e+00 1.0083238392628431e+00 1.3310815603498916e+01 1.1627306398612589e+00 0 0 0 +175 1 3 -1.0500000000000000e+00 1.3784083725434364e+00 1.6094083912736924e+01 1.1623932033251911e+00 0 0 0 +176 1 4 -9.4999999999999996e-01 3.9147696520963926e+00 1.4947007806925168e+01 1.0534403808015398e+00 0 0 0 +177 1 3 -1.0500000000000000e+00 2.5450693612275508e+00 1.6892539796118843e+01 3.2594483860460262e+00 0 0 0 +178 1 3 -1.0500000000000000e+00 1.1133022063366802e+00 1.4721821021247077e+01 3.2622862006760229e+00 0 0 0 +179 1 3 -1.0500000000000000e+00 -1.9530947538630272e-02 1.7067101007112267e+01 3.0570089938348861e+00 0 0 0 +180 1 5 4.2499999999999999e-01 3.4193086019084191e+00 1.4098682230405988e+01 1.3335380343095551e+00 0 0 0 +181 1 1 1.5750000000000000e+00 2.9944564334951682e+00 1.6348111086997815e+01 1.3243770296220703e-02 0 0 0 +182 1 2 2.1000000000000001e+00 2.2089867936558889e+00 8.9733111365550648e+00 -2.7376759799791408e+00 0 0 0 +183 1 2 2.1000000000000001e+00 2.1822712630895698e+00 1.4988637755244564e+01 -2.7464837418945329e+00 0 0 0 +184 1 3 -1.0500000000000000e+00 2.1917626419814873e+00 -1.7993560546134169e+01 -1.1315987307430788e+00 0 1 0 +185 1 3 -1.0500000000000000e+00 2.0372877927078044e+00 1.5089547257540911e+01 -1.1295753873849819e+00 0 0 0 +186 1 4 -9.4999999999999996e-01 4.6591257762935818e+00 1.6226168454664073e+01 -1.0381632629831472e+00 0 0 0 +187 1 3 -1.0500000000000000e+00 6.0349970632070047e+00 1.4289632110234994e+01 -3.2262701712642237e+00 0 0 0 +188 1 3 -1.0500000000000000e+00 2.3012251400693380e+00 1.6462007761365609e+01 -3.2306427498990100e+00 0 0 0 +189 1 3 -1.0500000000000000e+00 3.4412176059525983e+00 1.4121357475468901e+01 -3.0230792894126743e+00 0 0 0 +190 1 5 4.2499999999999999e-01 5.1287875255231530e+00 1.7040736546186022e+01 -1.4353361578853887e+00 0 0 0 +191 1 1 1.5750000000000000e+00 3.8878642736347047e-01 1.1864775961711629e+01 1.6890098528769215e-02 0 0 0 +192 1 2 2.1000000000000001e+00 4.8162900109864335e+00 1.3458296905412244e+01 -2.7383273178478280e+00 0 0 0 +193 1 2 2.1000000000000001e+00 4.7356045818963715e+00 1.0503926464188318e+01 -2.7445029950718407e+00 0 0 0 +194 1 3 -1.0500000000000000e+00 4.9690367294199547e+00 1.3381511896730270e+01 -1.1261950334109994e+00 0 0 0 +195 1 3 -1.0500000000000000e+00 4.5917570390922791e+00 1.0602165922805003e+01 -1.1254358992485987e+00 0 0 0 +196 1 4 -9.4999999999999996e-01 2.0602496638742895e+00 1.1751304296580837e+01 -1.0268356169791080e+00 0 0 0 +197 1 3 -1.0500000000000000e+00 3.4291100571305080e+00 9.8011865768196849e+00 -3.2224222876191853e+00 0 0 0 +198 1 3 -1.0500000000000000e+00 4.8519057468596785e+00 1.1976547366140775e+01 -3.2274542143700788e+00 0 0 0 +199 1 3 -1.0500000000000000e+00 5.9959651536241303e+00 9.6414241198837090e+00 -3.0221895713126656e+00 0 0 0 +200 1 5 4.2499999999999999e-01 2.5405620157524282e+00 1.2583249715526708e+01 -1.3733151940910142e+00 0 0 0 +201 1 1 1.5750000000000000e+00 8.1383646073800620e+00 1.0361133237349737e+01 1.7820341906062964e-02 0 0 0 +202 1 2 2.1000000000000001e+00 -1.1943935795427686e+01 -1.8139330176232271e+01 2.7666600362438487e+00 1 1 0 +203 1 2 2.1000000000000001e+00 -1.1692145556148489e+01 1.1711312097895455e+01 2.7826590535000033e+00 1 0 0 +204 1 3 -1.0500000000000000e+00 -1.1914655824563102e+01 8.8297512948342494e+00 1.1605416188708837e+00 1 0 0 +205 1 3 -1.0500000000000000e+00 -1.1553624791340591e+01 1.1616561682139807e+01 1.1647545028390489e+00 1 0 0 +206 1 4 -9.4999999999999996e-01 6.4574907972067734e+00 1.0447749907864232e+01 1.0416636025249151e+00 0 0 0 +207 1 3 -1.0500000000000000e+00 5.0969781928512070e+00 1.2409054402093162e+01 3.2633812888135836e+00 0 0 0 +208 1 3 -1.0500000000000000e+00 -1.1813582114821591e+01 1.0239154834512600e+01 3.2629021125861790e+00 1 0 0 +209 1 3 -1.0500000000000000e+00 7.6903015872308416e+00 1.2579029120613026e+01 3.0668902965460401e+00 0 0 0 +210 1 5 4.2499999999999999e-01 5.9541190163049258e+00 9.5801610836046720e+00 1.2422970363998846e+00 0 0 0 +211 1 1 1.5750000000000000e+00 -9.8960492593139016e+00 1.4846815234832970e+01 1.4342402300192347e-02 1 0 0 +212 1 2 2.1000000000000001e+00 6.3142883211295739e+00 1.3239509020309772e+01 2.7731744408659829e+00 0 0 0 +213 1 2 2.1000000000000001e+00 6.3958956240524572e+00 1.6194042666892908e+01 2.7772537088161755e+00 0 0 0 +214 1 3 -1.0500000000000000e+00 6.1683178030456389e+00 1.3310817780517400e+01 1.1627316331062758e+00 0 0 0 +215 1 3 -1.0500000000000000e+00 6.5384104922080866e+00 1.6094076947664920e+01 1.1623916653934216e+00 0 0 0 +216 1 4 -9.4999999999999996e-01 -1.1565221641268149e+01 1.4947015828332521e+01 1.0534477535062798e+00 1 0 0 +217 1 3 -1.0500000000000000e+00 7.7050674326143174e+00 1.6892542633948342e+01 3.2594442131284342e+00 0 0 0 +218 1 3 -1.0500000000000000e+00 6.2732982406463762e+00 1.4721821920681034e+01 3.2622872594924104e+00 0 0 0 +219 1 3 -1.0500000000000000e+00 5.1404708770320617e+00 1.7067105110981739e+01 3.0570014877775762e+00 0 0 0 +220 1 5 4.2499999999999999e-01 8.5793270204319043e+00 1.4098710011064792e+01 1.3336198322446364e+00 0 0 0 +221 1 1 1.5750000000000000e+00 8.1544599341941719e+00 1.6348110060895163e+01 1.3244573881346255e-02 0 0 0 +222 1 2 2.1000000000000001e+00 7.3689873813956410e+00 8.9733117458578242e+00 -2.7376738266526139e+00 0 0 0 +223 1 2 2.1000000000000001e+00 7.3422724488335263e+00 1.4988636115878901e+01 -2.7464857209241362e+00 0 0 0 +224 1 3 -1.0500000000000000e+00 7.3517583195579768e+00 -1.7993559185319651e+01 -1.1315966915466529e+00 0 1 0 +225 1 3 -1.0500000000000000e+00 7.1972896415131373e+00 1.5089540814203456e+01 -1.1295765246506893e+00 0 0 0 +226 1 4 -9.4999999999999996e-01 -1.0820878876636492e+01 1.6226165745145710e+01 -1.0381670693918519e+00 1 0 0 +227 1 3 -1.0500000000000000e+00 -9.4450013339900689e+00 1.4289629181644845e+01 -3.2262664911026713e+00 1 0 0 +228 1 3 -1.0500000000000000e+00 7.4612223758556979e+00 1.6462008397402204e+01 -3.2306407173588498e+00 0 0 0 +229 1 3 -1.0500000000000000e+00 8.6012195616269409e+00 1.4121361092212663e+01 -3.0230862187392962e+00 0 0 0 +230 1 5 4.2499999999999999e-01 -1.0351233930438994e+01 1.7040720778333384e+01 -1.4353856967800827e+00 1 0 0 +231 1 1 1.5750000000000000e+00 5.5487940997396823e+00 1.1864772524178154e+01 1.6891514908358829e-02 0 0 0 +232 1 2 2.1000000000000001e+00 -1.0663713283684089e+01 1.3458295804738260e+01 -2.7383296765061846e+00 1 0 0 +233 1 2 2.1000000000000001e+00 -1.0744397339388300e+01 1.0503925770550204e+01 -2.7445039325704652e+00 1 0 0 +234 1 3 -1.0500000000000000e+00 -1.0510968018230542e+01 1.3381510416261797e+01 -1.1261944296159641e+00 1 0 0 +235 1 3 -1.0500000000000000e+00 -1.0888244637065185e+01 1.0602162516304642e+01 -1.1254361280344156e+00 1 0 0 +236 1 4 -9.4999999999999996e-01 7.2202556898806094e+00 1.1751316569368914e+01 -1.0268202541754157e+00 0 0 0 +237 1 3 -1.0500000000000000e+00 8.5891098165858928e+00 9.8011848490458569e+00 -3.2224231985062648e+00 0 0 0 +238 1 3 -1.0500000000000000e+00 -1.0628092120351399e+01 1.1976546125541244e+01 -3.2274542345776522e+00 1 0 0 +239 1 3 -1.0500000000000000e+00 -9.4840346265497324e+00 9.6414229547445096e+00 -3.0221893387967729e+00 1 0 0 +240 1 5 4.2499999999999999e-01 7.7006026473903084e+00 1.2583293714327670e+01 -1.3731810034861018e+00 0 0 0 +241 1 1 1.5750000000000000e+00 -7.3416390884732872e+00 1.0361137065989368e+01 1.7818044228196328e-02 1 0 0 +242 1 2 2.1000000000000001e+00 -6.7839389957330116e+00 -1.8139331612392382e+01 2.7666566472304908e+00 1 1 0 +243 1 2 2.1000000000000001e+00 -6.5321463458777478e+00 1.1711311673787431e+01 2.7826601743259527e+00 1 0 0 +244 1 3 -1.0500000000000000e+00 -6.7546571183761301e+00 8.8297483950964128e+00 1.1605414494384583e+00 1 0 0 +245 1 3 -1.0500000000000000e+00 -6.3936304346746065e+00 1.1616561473590366e+01 1.1647557084996514e+00 1 0 0 +246 1 4 -9.4999999999999996e-01 -9.0225120723155499e+00 1.0447737640560419e+01 1.0416496415487835e+00 1 0 0 +247 1 3 -1.0500000000000000e+00 -1.0383021731794118e+01 1.2409056546665678e+01 3.2633806080194816e+00 1 0 0 +248 1 3 -1.0500000000000000e+00 -6.6535803904754705e+00 1.0239152753178164e+01 3.2629017007907830e+00 1 0 0 +249 1 3 -1.0500000000000000e+00 -7.7897001346039225e+00 1.2579024161975589e+01 3.0668955391428803e+00 1 0 0 +250 1 5 4.2499999999999999e-01 -9.5259095312066897e+00 9.5801425441314869e+00 1.2421975380421504e+00 1 0 0 +251 1 1 1.5750000000000000e+00 -4.7360410604967615e+00 1.4846810946995458e+01 1.4343197521535345e-02 1 0 0 +252 1 2 2.1000000000000001e+00 -9.1657107948645198e+00 1.3239508713140442e+01 2.7731732396027429e+00 1 0 0 +253 1 2 2.1000000000000001e+00 -9.0841053821491382e+00 1.6194044122541168e+01 2.7772564773437409e+00 1 0 0 +254 1 3 -1.0500000000000000e+00 -9.3116761462039026e+00 1.3310815730221659e+01 1.1627305869096034e+00 1 0 0 +255 1 3 -1.0500000000000000e+00 -8.9415916988525144e+00 1.6094083872865529e+01 1.1623931384500175e+00 1 0 0 +256 1 4 -9.4999999999999996e-01 -6.4052303030821998e+00 1.4947007772814278e+01 1.0534403819067641e+00 1 0 0 +257 1 3 -1.0500000000000000e+00 -7.7749306647931391e+00 1.6892539787918214e+01 3.2594482676079277e+00 1 0 0 +258 1 3 -1.0500000000000000e+00 -9.2066978664561550e+00 1.4721820916556890e+01 3.2622862354455329e+00 1 0 0 +259 1 3 -1.0500000000000000e+00 -1.0339530895637068e+01 1.7067100919316967e+01 3.0570089831301797e+00 1 0 0 +260 1 5 4.2499999999999999e-01 -6.9006913216819488e+00 1.4098682134598018e+01 1.3335380803066581e+00 1 0 0 +261 1 1 1.5750000000000000e+00 -7.3255435688894259e+00 1.6348111117637242e+01 1.3243724919478339e-02 1 0 0 +262 1 2 2.1000000000000001e+00 -8.1110131978153994e+00 8.9733111402449914e+00 -2.7376759896976850e+00 1 0 0 +263 1 2 2.1000000000000001e+00 -8.1377286895226764e+00 1.4988637839851020e+01 -2.7464838529056834e+00 1 0 0 +264 1 3 -1.0500000000000000e+00 -8.1282373960741925e+00 -1.7993560481920024e+01 -1.1315987781637968e+00 1 1 0 +265 1 3 -1.0500000000000000e+00 -8.2827121352983788e+00 1.5089547304532989e+01 -1.1295755161565779e+00 1 0 0 +266 1 4 -9.4999999999999996e-01 -5.6608742375976195e+00 1.6226168365016267e+01 -1.0381632709338700e+00 1 0 0 +267 1 3 -1.0500000000000000e+00 -4.2850029133757808e+00 1.4289632163447674e+01 -3.2262701127718385e+00 1 0 0 +268 1 3 -1.0500000000000000e+00 -8.0187746834260079e+00 1.6462007756316670e+01 -3.2306428284705229e+00 1 0 0 +269 1 3 -1.0500000000000000e+00 -6.8787824161432223e+00 1.4121357439479663e+01 -3.0230794038774143e+00 1 0 0 +270 1 5 4.2499999999999999e-01 -5.1912124921061569e+00 1.7040736557995412e+01 -1.4353359589520860e+00 1 0 0 +271 1 1 1.5750000000000000e+00 -9.9312134439261275e+00 1.1864776107213540e+01 1.6889961970017353e-02 1 0 0 +272 1 2 2.1000000000000001e+00 -5.5037099545752319e+00 1.3458296829340515e+01 -2.7383273234632401e+00 1 0 0 +273 1 2 2.1000000000000001e+00 -5.5843954631697512e+00 1.0503926417690209e+01 -2.7445029816461339e+00 1 0 0 +274 1 3 -1.0500000000000000e+00 -5.3509633400226182e+00 1.3381511934338040e+01 -1.1261949802481368e+00 1 0 0 +275 1 3 -1.0500000000000000e+00 -5.7282429505785490e+00 1.0602165885013910e+01 -1.1254358372746882e+00 1 0 0 +276 1 4 -9.4999999999999996e-01 -8.2597503387018136e+00 1.1751304311672609e+01 -1.0268355832229581e+00 1 0 0 +277 1 3 -1.0500000000000000e+00 -6.8908898552417188e+00 9.8011865897218264e+00 -3.2224222577606803e+00 1 0 0 +278 1 3 -1.0500000000000000e+00 -5.4680942474966816e+00 1.1976547387974261e+01 -3.2274541762679272e+00 1 0 0 +279 1 3 -1.0500000000000000e+00 -4.3240347508573436e+00 9.6414240753549194e+00 -3.0221895475394076e+00 1 0 0 +280 1 5 4.2499999999999999e-01 -7.7794379461355554e+00 1.2583249716404847e+01 -1.3733153657013855e+00 1 0 0 +281 1 1 1.5750000000000000e+00 -2.1816354804815212e+00 1.0361133264641335e+01 1.7820299757785207e-02 1 0 0 +282 1 2 2.1000000000000001e+00 -1.6239357820564635e+00 -1.8139330312581368e+01 2.7666600889781048e+00 1 1 0 +283 1 2 2.1000000000000001e+00 -1.3721455806852845e+00 1.1711312133838398e+01 2.7826592479177599e+00 1 0 0 +284 1 3 -1.0500000000000000e+00 -1.5946557698805499e+00 8.8297513752261843e+00 1.1605416325453923e+00 1 0 0 +285 1 3 -1.0500000000000000e+00 -1.2336248014253357e+00 1.1616561712732413e+01 1.1647546387968895e+00 1 0 0 +286 1 4 -9.4999999999999996e-01 -3.8625092722720638e+00 1.0447749842346159e+01 1.0416635804961789e+00 1 0 0 +287 1 3 -1.0500000000000000e+00 -5.2230218409656857e+00 1.2409054487429284e+01 3.2633812328956928e+00 1 0 0 +288 1 3 -1.0500000000000000e+00 -1.4935820970772600e+00 1.0239154957403851e+01 3.2629022261826304e+00 1 0 0 +289 1 3 -1.0500000000000000e+00 -2.6296984723462185e+00 1.2579029210380060e+01 3.0668904634831335e+00 1 0 0 +290 1 5 4.2499999999999999e-01 -4.3658809471884599e+00 9.5801611429280236e+00 1.2422968259449103e+00 1 0 0 +291 1 1 1.5750000000000000e+00 4.2395062155204499e-01 1.4846815208449417e+01 1.4342442680247203e-02 1 0 0 +292 1 2 2.1000000000000001e+00 -4.0057117106339035e+00 1.3239509048836165e+01 2.7731744555134803e+00 1 0 0 +293 1 2 2.1000000000000001e+00 -3.9241044450840779e+00 1.6194042619677628e+01 2.7772537502354808e+00 1 0 0 +294 1 3 -1.0500000000000000e+00 -4.1516821305405607e+00 1.3310817757062328e+01 1.1627316744860607e+00 1 0 0 +295 1 3 -1.0500000000000000e+00 -3.7815895368732058e+00 1.6094076991815665e+01 1.1623916594768318e+00 1 0 0 +296 1 4 -9.4999999999999996e-01 -1.2452216331992716e+00 1.4947015785387560e+01 1.0534477329531811e+00 1 0 0 +297 1 3 -1.0500000000000000e+00 -2.6149324871456923e+00 1.6892542649662897e+01 3.2594442544917541e+00 1 0 0 +298 1 3 -1.0500000000000000e+00 -4.0467018355476867e+00 1.4721821997443417e+01 3.2622872657567754e+00 1 0 0 +299 1 3 -1.0500000000000000e+00 -5.1795290969235008e+00 1.7067105168626295e+01 3.0570015074520072e+00 1 0 0 +300 1 5 4.2499999999999999e-01 -1.7406731322250319e+00 1.4098709882835809e+01 1.3336193028175387e+00 1 0 0 +301 1 1 1.5750000000000000e+00 -2.1655400965340394e+00 1.6348110067873076e+01 1.3244662229093151e-02 1 0 0 +302 1 2 2.1000000000000001e+00 -2.9510126745799319e+00 8.9733117229205810e+00 -2.7376738194117731e+00 1 0 0 +303 1 2 2.1000000000000001e+00 -2.9777275693141476e+00 1.4988636013270860e+01 -2.7464856618644049e+00 1 0 0 +304 1 3 -1.0500000000000000e+00 -2.9682416502755427e+00 -1.7993559294887365e+01 -1.1315967064056114e+00 1 1 0 +305 1 3 -1.0500000000000000e+00 -3.1227103462612993e+00 1.5089540847557057e+01 -1.1295764664880981e+00 1 0 0 +306 1 4 -9.4999999999999996e-01 -5.0087882779926041e-01 1.6226165844261129e+01 -1.0381670064799788e+00 1 0 0 +307 1 3 -1.0500000000000000e+00 8.7499864611971212e-01 1.4289629149313253e+01 -3.2262664021874876e+00 1 0 0 +308 1 3 -1.0500000000000000e+00 -2.8587775825628583e+00 1.6462008354063695e+01 -3.2306406895817350e+00 1 0 0 +309 1 3 -1.0500000000000000e+00 -1.7187804151292063e+00 1.4121361014263147e+01 -3.0230861457704785e+00 1 0 0 +310 1 5 4.2499999999999999e-01 -3.1233987057749601e-02 1.7040720785402922e+01 -1.4353858185744199e+00 1 0 0 +311 1 1 1.5750000000000000e+00 -4.7712059983323876e+00 1.1864772496514952e+01 1.6891591949507401e-02 1 0 0 +312 1 2 2.1000000000000001e+00 -3.4371342323993481e-01 1.3458295708251566e+01 -2.7383296072719734e+00 1 0 0 +313 1 2 2.1000000000000001e+00 -4.2439733982349281e-01 1.0503925742302489e+01 -2.7445039577644152e+00 1 0 0 +314 1 3 -1.0500000000000000e+00 -1.9096813598586060e-01 1.3381510378030519e+01 -1.1261944033250657e+00 1 0 0 +315 1 3 -1.0500000000000000e+00 -5.6824466394843398e-01 1.0602162567800910e+01 -1.1254361371532529e+00 1 0 0 +316 1 4 -9.4999999999999996e-01 -3.0997442311207068e+00 1.1751316693230283e+01 -1.0268202781218996e+00 1 0 0 +317 1 3 -1.0500000000000000e+00 -1.7308901666201866e+00 9.8011847941787771e+00 -3.2224231969123718e+00 1 0 0 +318 1 3 -1.0500000000000000e+00 -3.0809210268383325e-01 1.1976546141754817e+01 -3.2274542574120408e+00 1 0 0 +319 1 3 -1.0500000000000000e+00 8.3596533722183430e-01 9.6414229289338067e+00 -3.0221893296920745e+00 1 0 0 +320 1 5 4.2499999999999999e-01 -2.6193972685914382e+00 1.2583293760554227e+01 -1.3731806944183900e+00 1 0 0 +321 1 1 1.5750000000000000e+00 2.8035417368538429e+00 -1.6537982879158850e+01 1.0861000867066650e-02 0 1 0 +322 1 2 2.1000000000000001e+00 3.5913916262839525e+00 -9.1666927457410079e+00 2.7565515232154461e+00 0 1 0 +323 1 2 2.1000000000000001e+00 3.6185602449039163e+00 -1.5183069058217326e+01 2.7719727941173922e+00 0 1 0 +324 1 3 -1.0500000000000000e+00 3.3836611183527374e+00 -1.8065973571422482e+01 1.1583930090747501e+00 0 1 0 +325 1 3 -1.0500000000000000e+00 3.7632612006337673e+00 -1.5283302577408046e+01 1.1569187513321015e+00 0 1 0 +326 1 4 -9.4999999999999996e-01 1.1423547490218233e+00 -1.6419634068784653e+01 1.0628982310147546e+00 0 1 0 +327 1 3 -1.0500000000000000e+00 -2.3178677590017394e-01 -1.4485993416323359e+01 3.2535077720514600e+00 0 1 0 +328 1 3 -1.0500000000000000e+00 3.4961954974443188e+00 -1.6656288134428006e+01 3.2559774579987355e+00 0 1 0 +329 1 3 -1.0500000000000000e+00 2.3621964325164448e+00 -1.4310883199106490e+01 3.0494317291176873e+00 0 1 0 +330 1 5 4.2499999999999999e-01 6.6609937717503165e-01 -1.7236904751244520e+01 1.4463800551316499e+00 0 1 0 +331 1 1 1.5750000000000000e+00 5.4100700043761787e+00 -1.2056581080048922e+01 5.0975347717674424e-03 0 1 0 +332 1 2 2.1000000000000001e+00 9.8389406230439747e-01 -1.3653039114538107e+01 2.7609674858555469e+00 0 1 0 +333 1 2 2.1000000000000001e+00 1.0652326595752797e+00 -1.0697389795316624e+01 2.7665073225582830e+00 0 1 0 +334 1 3 -1.0500000000000000e+00 8.2987152884171245e-01 -1.3577514807597375e+01 1.1516104809467667e+00 0 1 0 +335 1 3 -1.0500000000000000e+00 1.2087182576362636e+00 -1.0795861279397045e+01 1.1493538131982906e+00 0 1 0 +336 1 4 -9.4999999999999996e-01 3.7428364367179690e+00 -1.1940185527233320e+01 1.0532702975800543e+00 0 1 0 +337 1 3 -1.0500000000000000e+00 2.3736848179941585e+00 -9.9979403097008142e+00 3.2454469469157274e+00 0 1 0 +338 1 3 -1.0500000000000000e+00 9.4487044379564900e-01 -1.2170071055125963e+01 3.2494166689806310e+00 0 1 0 +339 1 3 -1.0500000000000000e+00 -1.9319249303027775e-01 -9.8293853999859309e+00 3.0442951408407453e+00 0 1 0 +340 1 5 4.2499999999999999e-01 3.2639939901037547e+00 -1.2765666228176649e+01 1.4169249443439025e+00 0 1 0 +341 1 1 1.5750000000000000e+00 2.8208170125484369e+00 -1.0553631118799327e+01 2.7700461709159185e-03 0 1 0 +342 1 2 2.1000000000000001e+00 2.0379971986881014e+00 -1.7918765667375254e+01 -2.7425506087004763e+00 0 1 0 +343 1 2 2.1000000000000001e+00 2.0122889533798958e+00 -1.1904329355514136e+01 -2.7591014745747344e+00 0 1 0 +344 1 3 -1.0500000000000000e+00 2.2355149868721433e+00 -9.0219226979020295e+00 -1.1405054872148526e+00 0 1 0 +345 1 3 -1.0500000000000000e+00 1.8725086202648047e+00 -1.1806668454703988e+01 -1.1408477798643215e+00 0 1 0 +346 1 4 -9.4999999999999996e-01 4.5004971473287672e+00 -1.0643331024988472e+01 -1.0215529473496332e+00 0 1 0 +347 1 3 -1.0500000000000000e+00 5.8651982779431897e+00 -1.2605535770568759e+01 -3.2382289960303794e+00 0 1 0 +348 1 3 -1.0500000000000000e+00 2.1303446032151836e+00 -1.0433415957946796e+01 -3.2425234131092129e+00 0 1 0 +349 1 3 -1.0500000000000000e+00 3.2711365235323981e+00 -1.2770486597484602e+01 -3.0397146953396295e+00 0 1 0 +350 1 5 4.2499999999999999e-01 5.0016708770787996e+00 -9.7794943568853245e+00 -1.2415420265536019e+00 0 1 0 +351 1 1 1.5750000000000000e+00 2.1416495799036284e-01 -1.5037371023730078e+01 8.6249359688022054e-03 0 1 0 +352 1 2 2.1000000000000001e+00 4.6461784652719320e+00 -1.3433774699063715e+01 -2.7510697899339895e+00 0 1 0 +353 1 2 2.1000000000000001e+00 4.5636391700325838e+00 -1.6388054307527849e+01 -2.7510830955963357e+00 0 1 0 +354 1 3 -1.0500000000000000e+00 4.7940552974542623e+00 -1.3505566041132930e+01 -1.1382520254699955e+00 0 1 0 +355 1 3 -1.0500000000000000e+00 4.4206594118739417e+00 -1.6285917952453438e+01 -1.1354753747171138e+00 0 1 0 +356 1 4 -9.4999999999999996e-01 1.8844819420040135e+00 -1.5143367884789036e+01 -1.0315344036044110e+00 0 1 0 +357 1 3 -1.0500000000000000e+00 3.2568134687617594e+00 -1.7088385772847932e+01 -3.2316073173979287e+00 0 1 0 +358 1 3 -1.0500000000000000e+00 4.6841185987755694e+00 -1.4916690475264419e+01 -3.2383595256204902e+00 0 1 0 +359 1 3 -1.0500000000000000e+00 5.8205727804059286e+00 -1.7259299315259803e+01 -3.0281858385254505e+00 0 1 0 +360 1 5 4.2499999999999999e-01 2.3720004699708870e+00 -1.4301321744401438e+01 -1.3415407614855956e+00 0 1 0 +361 1 1 1.5750000000000000e+00 7.9635454366178564e+00 -1.6537986461608114e+01 1.0864102526010555e-02 0 1 0 +362 1 2 2.1000000000000001e+00 -1.1888605724203680e+01 -9.1666925218890043e+00 2.7565538542885868e+00 1 1 0 +363 1 2 2.1000000000000001e+00 -1.1861438154673010e+01 -1.5183068046445340e+01 2.7719756063464516e+00 1 1 0 +364 1 3 -1.0500000000000000e+00 -1.2096332353224783e+01 -1.8065969991994077e+01 1.1583930153726136e+00 1 1 0 +365 1 3 -1.0500000000000000e+00 -1.1716737009061450e+01 -1.5283298453899418e+01 1.1569197624113574e+00 1 1 0 +366 1 4 -9.4999999999999996e-01 6.3023607071234444e+00 -1.6419621008290999e+01 1.0629151910980106e+00 0 1 0 +367 1 3 -1.0500000000000000e+00 4.9282117105796104e+00 -1.4485994079497049e+01 3.2535052195712542e+00 0 1 0 +368 1 3 -1.0500000000000000e+00 -1.1983805963569750e+01 -1.6656287261976907e+01 3.2559787673627447e+00 1 1 0 +369 1 3 -1.0500000000000000e+00 7.5221956579608431e+00 -1.4310883697915727e+01 3.0494339560615522e+00 0 1 0 +370 1 5 4.2499999999999999e-01 5.8261487540977868e+00 -1.7236852265476834e+01 1.4465311319484471e+00 0 1 0 +371 1 1 1.5750000000000000e+00 -1.0069936268348172e+01 -1.2056578002089982e+01 5.0960682666492119e-03 1 1 0 +372 1 2 2.1000000000000001e+00 6.1438963466828795e+00 -1.3653038123063755e+01 2.7609702592912182e+00 0 1 0 +373 1 2 2.1000000000000001e+00 6.2252352163652347e+00 -1.0697391251481111e+01 2.7665065641588882e+00 0 1 0 +374 1 3 -1.0500000000000000e+00 5.9898709887273114e+00 -1.3577511859049283e+01 1.1516120616970404e+00 0 1 0 +375 1 3 -1.0500000000000000e+00 6.3687212983680190e+00 -1.0795865068132670e+01 1.1493537946416073e+00 0 1 0 +376 1 4 -9.4999999999999996e-01 -1.1737163387208664e+01 -1.1940191502882348e+01 1.0532636661659307e+00 1 1 0 +377 1 3 -1.0500000000000000e+00 7.5336833945915842e+00 -9.9979369738023145e+00 3.2454456074830009e+00 0 1 0 +378 1 3 -1.0500000000000000e+00 6.1048658576948007e+00 -1.2170070358228521e+01 3.2494191365586289e+00 0 1 0 +379 1 3 -1.0500000000000000e+00 4.9668093599128156e+00 -9.8293819532612083e+00 3.0442888963630725e+00 0 1 0 +380 1 5 4.2499999999999999e-01 -1.2216010150654379e+01 -1.2765685805679464e+01 1.4168833175310791e+00 1 1 0 +381 1 1 1.5750000000000000e+00 7.9808229670606110e+00 -1.0553632328720617e+01 2.7706534967109064e-03 0 1 0 +382 1 2 2.1000000000000001e+00 7.1979970406151459e+00 -1.7918765502196223e+01 -2.7425488717605635e+00 0 1 0 +383 1 2 2.1000000000000001e+00 7.1722899941630693e+00 -1.1904331087379228e+01 -2.7591014242919147e+00 0 1 0 +384 1 3 -1.0500000000000000e+00 7.3955087442215657e+00 -9.0219223073082269e+00 -1.1405034843944239e+00 0 1 0 +385 1 3 -1.0500000000000000e+00 7.0325084338985491e+00 -1.1806675645351344e+01 -1.1408474064476106e+00 0 1 0 +386 1 4 -9.4999999999999996e-01 -1.0979513290344796e+01 -1.0643344977939535e+01 -1.0215683215419578e+00 1 1 0 +387 1 3 -1.0500000000000000e+00 -9.6147999400661828e+00 -1.2605537468705439e+01 -3.2382259489353320e+00 1 1 0 +388 1 3 -1.0500000000000000e+00 7.2903427342981750e+00 -1.0433417118884407e+01 -3.2425211279893427e+00 0 1 0 +389 1 3 -1.0500000000000000e+00 8.4311376482619771e+00 -1.2770485196706371e+01 -3.0397195266833013e+00 0 1 0 +390 1 5 4.2499999999999999e-01 -1.0478357565056537e+01 -9.7795286912054493e+00 -1.2416710086669758e+00 1 1 0 +391 1 1 1.5750000000000000e+00 5.3741703975846384e+00 -1.5037376670483933e+01 8.6273113018648928e-03 0 1 0 +392 1 2 2.1000000000000001e+00 -1.0833824308490069e+01 -1.3433776814119870e+01 -2.7510723737451785e+00 1 1 0 +393 1 2 2.1000000000000001e+00 -1.0916362154030157e+01 -1.6388054683739004e+01 -2.7510824291843630e+00 1 1 0 +394 1 3 -1.0500000000000000e+00 -1.0685947609368585e+01 -1.3505570226040346e+01 -1.1382524916673020e+00 1 1 0 +395 1 3 -1.0500000000000000e+00 -1.1059343576921858e+01 -1.6285918049216274e+01 -1.1354743735525474e+00 1 1 0 +396 1 4 -9.4999999999999996e-01 7.0444851693846608e+00 -1.5143356778269499e+01 -1.0315193364818942e+00 0 1 0 +397 1 3 -1.0500000000000000e+00 8.4168134021028749e+00 -1.7088387647016091e+01 -3.2316063631752368e+00 0 1 0 +398 1 3 -1.0500000000000000e+00 -1.0795878788491111e+01 -1.4916691833427853e+01 -3.2383609866319993e+00 1 1 0 +399 1 3 -1.0500000000000000e+00 -9.6594281729635725e+00 -1.7259301944155037e+01 -3.0281833634335884e+00 1 1 0 +400 1 5 4.2499999999999999e-01 7.5320329606824998e+00 -1.4301290939775029e+01 -1.3414306260430369e+00 0 1 0 +401 1 1 1.5750000000000000e+00 -7.5164583015877202e+00 -1.6537982709986142e+01 1.0860948651142621e-02 1 1 0 +402 1 2 2.1000000000000001e+00 -6.7286083634253586e+00 -9.1666928913841410e+00 2.7565515166727224e+00 1 1 0 +403 1 2 2.1000000000000001e+00 -6.7014398917982394e+00 -1.5183069044838401e+01 2.7719727468163260e+00 1 1 0 +404 1 3 -1.0500000000000000e+00 -6.9363387829149410e+00 -1.8065973628987432e+01 1.1583928921739748e+00 1 1 0 +405 1 3 -1.0500000000000000e+00 -6.5567387653515556e+00 -1.5283302479111441e+01 1.1569187182190461e+00 1 1 0 +406 1 4 -9.4999999999999996e-01 -9.1776452405777107e+00 -1.6419634110676846e+01 1.0628982908730098e+00 1 1 0 +407 1 3 -1.0500000000000000e+00 -1.0551787278729160e+01 -1.4485993663065766e+01 3.2535077997632147e+00 1 1 0 +408 1 3 -1.0500000000000000e+00 -6.8238045171904682e+00 -1.6656288031657951e+01 3.2559772960176740e+00 1 1 0 +409 1 3 -1.0500000000000000e+00 -7.9578035894078436e+00 -1.4310883259763630e+01 3.0494317519961296e+00 1 1 0 +410 1 5 4.2499999999999999e-01 -9.6539006203503224e+00 -1.7236904887802019e+01 1.4463799018908148e+00 1 1 0 +411 1 1 1.5750000000000000e+00 -4.9099299269112269e+00 -1.2056581046762455e+01 5.0975152389245437e-03 1 1 0 +412 1 2 2.1000000000000001e+00 -9.3361057677534074e+00 -1.3653038872334317e+01 2.7609674353505014e+00 1 1 0 +413 1 2 2.1000000000000001e+00 -9.2547673051165322e+00 -1.0697389567014685e+01 2.7665073550029007e+00 1 1 0 +414 1 3 -1.0500000000000000e+00 -9.4901284949936624e+00 -1.3577514789464921e+01 1.1516105013225868e+00 1 1 0 +415 1 3 -1.0500000000000000e+00 -9.1112818269409068e+00 -1.0795861204525032e+01 1.1493537912334766e+00 1 1 0 +416 1 4 -9.4999999999999996e-01 -6.5771636763792856e+00 -1.1940185638786705e+01 1.0532702934787856e+00 1 1 0 +417 1 3 -1.0500000000000000e+00 -7.9463151252650128e+00 -9.9979403366565087e+00 3.2454469094271428e+00 1 1 0 +418 1 3 -1.0500000000000000e+00 -9.3751296080744542e+00 -1.2170071639000168e+01 3.2494167066829664e+00 1 1 0 +419 1 3 -1.0500000000000000e+00 -1.0513192247684479e+01 -9.8293854547066442e+00 3.0442952314422005e+00 1 1 0 +420 1 5 4.2499999999999999e-01 -7.0560061273997992e+00 -1.2765666390852058e+01 1.4169247811593966e+00 1 1 0 +421 1 1 1.5750000000000000e+00 -7.4991828524594517e+00 -1.0553631098195316e+01 2.7700964255910066e-03 1 1 0 +422 1 2 2.1000000000000001e+00 -8.2820027974883335e+00 -1.7918765675707210e+01 -2.7425505995784007e+00 1 1 0 +423 1 2 2.1000000000000001e+00 -8.3077111017359488e+00 -1.1904329247022861e+01 -2.7591013184925881e+00 1 1 0 +424 1 3 -1.0500000000000000e+00 -8.0844849442805558e+00 -9.0219227001353470e+00 -1.1405054549989710e+00 1 1 0 +425 1 3 -1.0500000000000000e+00 -8.4474912953105505e+00 -1.1806668497127227e+01 -1.1408476470566562e+00 1 1 0 +426 1 4 -9.4999999999999996e-01 -5.8195028037343697e+00 -1.0643331194556545e+01 -1.0215529747337371e+00 1 1 0 +427 1 3 -1.0500000000000000e+00 -4.4548015609946150e+00 -1.2605535685293054e+01 -3.2382289958675141e+00 1 1 0 +428 1 3 -1.0500000000000000e+00 -8.1896554520154794e+00 -1.0433416248987673e+01 -3.2425233054080724e+00 1 1 0 +429 1 3 -1.0500000000000000e+00 -7.0488633548145589e+00 -1.2770486635921547e+01 -3.0397145986447542e+00 1 1 0 +430 1 5 4.2499999999999999e-01 -5.3183292387545782e+00 -9.7794945817055883e+00 -1.2415425085026754e+00 1 1 0 +431 1 1 1.5750000000000000e+00 -1.0105835090698806e+01 -1.5037370868222572e+01 8.6248079639830166e-03 1 1 0 +432 1 2 2.1000000000000001e+00 -5.6738215427864862e+00 -1.3433774695776268e+01 -2.7510697137374738e+00 1 1 0 +433 1 2 2.1000000000000001e+00 -5.7563607108853736e+00 -1.6388054247274404e+01 -2.7510830308454945e+00 1 1 0 +434 1 3 -1.0500000000000000e+00 -5.5259445895493595e+00 -1.3505566006970168e+01 -1.1382519723371303e+00 1 1 0 +435 1 3 -1.0500000000000000e+00 -5.8993405609649923e+00 -1.6285917903739904e+01 -1.1354753462416856e+00 1 1 0 +436 1 4 -9.4999999999999996e-01 -8.4355180533864225e+00 -1.5143367944990963e+01 -1.0315343692263674e+00 1 1 0 +437 1 3 -1.0500000000000000e+00 -7.0631865660776212e+00 -1.7088385729027223e+01 -3.2316072745379776e+00 1 1 0 +438 1 3 -1.0500000000000000e+00 -5.6358813505116583e+00 -1.4916690438080733e+01 -3.2383594851694859e+00 1 1 0 +439 1 3 -1.0500000000000000e+00 -4.4994271788135016e+00 -1.7259299322441073e+01 -3.0281858039009517e+00 1 1 0 +440 1 5 4.2499999999999999e-01 -7.9479995295496879e+00 -1.4301321770032208e+01 -1.3415406304368469e+00 1 1 0 +441 1 1 1.5750000000000000e+00 -2.3564545862570396e+00 -1.6537986593946776e+01 1.0864141713367914e-02 1 1 0 +442 1 2 2.1000000000000001e+00 -1.5686055779484072e+00 -9.1666925393845418e+00 2.7565538477471172e+00 1 1 0 +443 1 2 2.1000000000000001e+00 -1.5414383801959186e+00 -1.5183068190505880e+01 2.7719756932149409e+00 1 1 0 +444 1 3 -1.0500000000000000e+00 -1.7763323965331601e+00 -1.8065970006853526e+01 1.1583930713025961e+00 1 1 0 +445 1 3 -1.0500000000000000e+00 -1.3967369717832252e+00 -1.5283298403160133e+01 1.1569198386126143e+00 1 1 0 +446 1 4 -9.4999999999999996e-01 -4.0176392706114594e+00 -1.6419621202043608e+01 1.0629151264212435e+00 1 1 0 +447 1 3 -1.0500000000000000e+00 -5.3917882121163290e+00 -1.4485994073643855e+01 3.2535052665375535e+00 1 1 0 +448 1 3 -1.0500000000000000e+00 -1.6638059365665931e+00 -1.6656286984116278e+01 3.2559787621821119e+00 1 1 0 +449 1 3 -1.0500000000000000e+00 -2.7978041167465291e+00 -1.4310883773619036e+01 3.0494340565535119e+00 1 1 0 +450 1 5 4.2499999999999999e-01 -4.4938513675873697e+00 -1.7236852374538739e+01 1.4465311379137802e+00 1 1 0 +451 1 1 1.5750000000000000e+00 2.5006363383229946e-01 -1.2056578091250655e+01 5.0959012523481562e-03 1 1 0 +452 1 2 2.1000000000000001e+00 -4.1761037074413672e+00 -1.3653037987967030e+01 2.7609703034089783e+00 1 1 0 +453 1 2 2.1000000000000001e+00 -4.0947647325183976e+00 -1.0697391142448371e+01 2.7665065520992389e+00 1 1 0 +454 1 3 -1.0500000000000000e+00 -4.3301289055550285e+00 -1.3577511864032029e+01 1.1516121200275826e+00 1 1 0 +455 1 3 -1.0500000000000000e+00 -3.9512787735859156e+00 -1.0795865090888144e+01 1.1493537704630086e+00 1 1 0 +456 1 4 -9.4999999999999996e-01 -1.4171634467778009e+00 -1.1940191561208989e+01 1.0532635016197283e+00 1 1 0 +457 1 3 -1.0500000000000000e+00 -2.7863169232387399e+00 -9.9979370067912843e+00 3.2454455895018555e+00 1 1 0 +458 1 3 -1.0500000000000000e+00 -4.2151341815886649e+00 -1.2170070525378776e+01 3.2494191352366055e+00 1 1 0 +459 1 3 -1.0500000000000000e+00 -5.3531907390878031e+00 -9.8293818683168404e+00 3.0442888609016912e+00 1 1 0 +460 1 5 4.2499999999999999e-01 -1.8960102758457644e+00 -1.2765686137869810e+01 1.4168825493464219e+00 1 1 0 +461 1 1 1.5750000000000000e+00 -2.3391770450650400e+00 -1.0553632197834641e+01 2.7705977710557050e-03 1 1 0 +462 1 2 2.1000000000000001e+00 -3.1220029184157889e+00 -1.7918765505761495e+01 -2.7425488851699082e+00 1 1 0 +463 1 2 2.1000000000000001e+00 -3.1477100424297220e+00 -1.1904331201622901e+01 -2.7591014673602565e+00 1 1 0 +464 1 3 -1.0500000000000000e+00 -2.9244911890018193e+00 -9.0219223406330507e+00 -1.1405035462049451e+00 1 1 0 +465 1 3 -1.0500000000000000e+00 -3.2874915242805303e+00 -1.1806675643126630e+01 -1.1408474507211430e+00 1 1 0 +466 1 4 -9.4999999999999996e-01 -6.5951340776267919e-01 -1.0643344929270292e+01 -1.0215683718625339e+00 1 1 0 +467 1 3 -1.0500000000000000e+00 7.0520008845003090e-01 -1.2605537454924868e+01 -3.2382261613755015e+00 1 1 0 +468 1 3 -1.0500000000000000e+00 -3.0296573228770560e+00 -1.0433416912854424e+01 -3.2425211536109906e+00 1 1 0 +469 1 3 -1.0500000000000000e+00 -1.8888623156236797e+00 -1.2770485126405639e+01 -3.0397196098633845e+00 1 1 0 +470 1 5 4.2499999999999999e-01 -1.5835753987611589e-01 -9.7795286587877950e+00 -1.2416709956126635e+00 1 1 0 +471 1 1 1.5750000000000000e+00 -4.9458295062320037e+00 -1.5037376610482283e+01 8.6273026011980392e-03 1 1 0 +472 1 2 2.1000000000000001e+00 -5.1382437786611845e-01 -1.3433776821851868e+01 -2.7510724046921284e+00 1 1 0 +473 1 2 2.1000000000000001e+00 -5.9636217551245707e-01 -1.6388054687239428e+01 -2.7510822618911233e+00 1 1 0 +474 1 3 -1.0500000000000000e+00 -3.6594755058336403e-01 -1.3505570061033037e+01 -1.1382525898483742e+00 1 1 0 +475 1 3 -1.0500000000000000e+00 -7.3934365234228494e-01 -1.6285918093959150e+01 -1.1354743073955618e+00 1 1 0 +476 1 4 -9.4999999999999996e-01 -3.2755148314143581e+00 -1.5143356828385484e+01 -1.0315193712919282e+00 1 1 0 +477 1 3 -1.0500000000000000e+00 -1.9031865846917722e+00 -1.7088387723588216e+01 -3.2316063607183416e+00 1 1 0 +478 1 3 -1.0500000000000000e+00 -4.7587887460540657e-01 -1.4916691750791164e+01 -3.2383609010873373e+00 1 1 0 +479 1 3 -1.0500000000000000e+00 6.6057179954975176e-01 -1.7259301882353789e+01 -3.0281832339508528e+00 1 1 0 +480 1 5 4.2499999999999999e-01 -2.7879671788753608e+00 -1.4301291062856247e+01 -1.3414309843034626e+00 1 1 0 +481 1 1 1.5750000000000000e+00 2.8579762879649273e+00 -7.5728252904140003e+00 2.5509249011470558e-03 0 1 0 +482 1 2 2.1000000000000001e+00 3.6501914526752000e+00 -2.0142566154856567e-01 2.7623916440212657e+00 0 1 0 +483 1 2 2.1000000000000001e+00 3.6738868943392688e+00 -6.2110960529670844e+00 2.7655007847467132e+00 0 1 0 +484 1 3 -1.0500000000000000e+00 3.4402694546938299e+00 -9.0893531417367281e+00 1.1451063311536220e+00 0 1 0 +485 1 3 -1.0500000000000000e+00 3.8144585621038498e+00 -6.3061322151310240e+00 1.1447400150672262e+00 0 1 0 +486 1 4 -9.4999999999999996e-01 1.1843820437445629e+00 -7.4646531850243605e+00 1.0430100025069979e+00 0 1 0 +487 1 3 -1.0500000000000000e+00 -1.7811834108327140e-01 -5.5129573118250921e+00 3.2417786174013958e+00 0 1 0 +488 1 3 -1.0500000000000000e+00 3.5554479941314376e+00 -7.6849122082701946e+00 3.2442094498771166e+00 0 1 0 +489 1 3 -1.0500000000000000e+00 2.4127904555945108e+00 -5.3504081707150828e+00 3.0463937175838591e+00 0 1 0 +490 1 5 4.2499999999999999e-01 6.9865664300930241e-01 -8.3028304512569342e+00 1.3676485367194822e+00 0 1 0 +491 1 1 1.5750000000000000e+00 5.4691335276720210e+00 -3.0913866453500631e+00 5.3623125957997786e-03 0 1 0 +492 1 2 2.1000000000000001e+00 1.0413811798928077e+00 -4.6822322851143525e+00 2.7570054548179996e+00 0 1 0 +493 1 2 2.1000000000000001e+00 1.1214909654529901e+00 -1.7278611441714133e+00 2.7692250845468216e+00 0 1 0 +494 1 3 -1.0500000000000000e+00 8.9594382123554972e-01 -4.6050075864508848e+00 1.1423674104802934e+00 0 1 0 +495 1 3 -1.0500000000000000e+00 1.2594156889842107e+00 -1.8197700876716993e+00 1.1454565899014320e+00 0 1 0 +496 1 4 -9.4999999999999996e-01 3.7839951755514889e+00 -3.0002809518433331e+00 1.0292600146457325e+00 0 1 0 +497 1 3 -1.0500000000000000e+00 2.4288955695376711e+00 -1.0297351082812547e+00 3.2441105415884497e+00 0 1 0 +498 1 3 -1.0500000000000000e+00 1.0054012957711169e+00 -3.2024146376977267e+00 3.2442767880289498e+00 0 1 0 +499 1 3 -1.0500000000000000e+00 -1.4206485854321649e-01 -8.7428910072043919e-01 3.0544830544669797e+00 0 1 0 +500 1 5 4.2499999999999999e-01 3.2824116300736907e+00 -3.8617657205625093e+00 1.2574884075973127e+00 0 1 0 +501 1 1 1.5750000000000000e+00 2.8796544512547690e+00 -1.5864684533134472e+00 3.8496726901779965e-03 0 1 0 +502 1 2 2.1000000000000001e+00 2.0928423053383547e+00 -8.9511195736643785e+00 -2.7557264781083211e+00 0 1 0 +503 1 2 2.1000000000000001e+00 2.0706402973847275e+00 -2.9438976451570102e+00 -2.7611073302053804e+00 0 1 0 +504 1 3 -1.0500000000000000e+00 2.2885190100959534e+00 -6.7363396993872726e-02 -1.1334884106485070e+00 0 1 0 +505 1 3 -1.0500000000000000e+00 1.9349280280725605e+00 -2.8519854981012038e+00 -1.1385470376972755e+00 0 1 0 +506 1 4 -9.4999999999999996e-01 4.5728365673716063e+00 -1.6595817991953581e+00 -1.0043031257923012e+00 0 1 0 +507 1 3 -1.0500000000000000e+00 5.9264932830663639e+00 -3.6474348922194793e+00 -3.2374584108865090e+00 0 1 0 +508 1 3 -1.0500000000000000e+00 2.1813742996212540e+00 -1.4704087609181435e+00 -3.2399129954866126e+00 0 1 0 +509 1 3 -1.0500000000000000e+00 3.3359850714815700e+00 -3.7947931447448529e+00 -3.0483298883225629e+00 0 1 0 +510 1 5 4.2499999999999999e-01 5.0835223616429968e+00 -7.8213293737469058e-01 -1.1382575582881014e+00 0 1 0 +511 1 1 1.5750000000000000e+00 2.6924878738895508e-01 -6.0706793349898973e+00 8.0167511365480948e-04 0 1 0 +512 1 2 2.1000000000000001e+00 4.7023968082310450e+00 -4.4706501738271243e+00 -2.7557456523064978e+00 0 1 0 +513 1 2 2.1000000000000001e+00 4.6202291256510648e+00 -7.4238326224119042e+00 -2.7625784198604322e+00 0 1 0 +514 1 3 -1.0500000000000000e+00 4.8415123216481657e+00 -4.5424679957613492e+00 -1.1390727257864111e+00 0 1 0 +515 1 3 -1.0500000000000000e+00 4.4835955933211054e+00 -7.3292401396217279e+00 -1.1416945953616455e+00 0 1 0 +516 1 4 -9.4999999999999996e-01 1.9560386762304240e+00 -6.1501695089400332e+00 -1.0146779074202783e+00 0 1 0 +517 1 3 -1.0500000000000000e+00 3.3146734768695438e+00 -8.1246074320744750e+00 -3.2401003227564544e+00 0 1 0 +518 1 3 -1.0500000000000000e+00 4.7352353432803671e+00 -5.9511366217083221e+00 -3.2430291327097081e+00 0 1 0 +519 1 3 -1.0500000000000000e+00 5.8828740640937731e+00 -8.2820520646230484e+00 -3.0474815656004104e+00 0 1 0 +520 1 5 4.2499999999999999e-01 2.4617802670391278e+00 -5.2774722702156094e+00 -1.1880676486919004e+00 0 1 0 +521 1 1 1.5750000000000000e+00 8.0179815797416758e+00 -7.5728278489069254e+00 2.5529833230653054e-03 0 1 0 +522 1 2 2.1000000000000001e+00 -1.1829807535410978e+01 -2.0142479401242497e-01 2.7623931696793118e+00 1 1 0 +523 1 2 2.1000000000000001e+00 -1.1806111939384355e+01 -6.2110957215882614e+00 2.7655016468189295e+00 1 1 0 +524 1 3 -1.0500000000000000e+00 -1.2039725741150827e+01 -9.0893538417248667e+00 1.1451058121310815e+00 1 1 0 +525 1 3 -1.0500000000000000e+00 -1.1665538945778664e+01 -6.3061298037699824e+00 1.1447398955172048e+00 1 1 0 +526 1 4 -9.4999999999999996e-01 6.3443877315714730e+00 -7.4646422403867323e+00 1.0430239385824134e+00 0 1 0 +527 1 3 -1.0500000000000000e+00 4.9818809511307176e+00 -5.5129582651659472e+00 3.2417776485688208e+00 0 1 0 +528 1 3 -1.0500000000000000e+00 -1.1924553120114746e+01 -7.6849115839103384e+00 3.2442089879952665e+00 1 1 0 +529 1 3 -1.0500000000000000e+00 7.5727905137683535e+00 -5.3504077364477496e+00 3.0463929573158008e+00 0 1 0 +530 1 5 4.2499999999999999e-01 5.8586972993145281e+00 -8.3027960599174335e+00 1.3677711561974668e+00 0 1 0 +531 1 1 1.5750000000000000e+00 -1.0010874047557001e+01 -3.0913848217188153e+00 5.3598138056081268e-03 1 1 0 +532 1 2 2.1000000000000001e+00 6.2013826051921086e+00 -4.6822317933986159e+00 2.7570069006010378e+00 0 1 0 +533 1 2 2.1000000000000001e+00 6.2814932668508412e+00 -1.7278618859161767e+00 2.7692282250412461e+00 0 1 0 +534 1 3 -1.0500000000000000e+00 6.0559408936262251e+00 -4.6050048370396066e+00 1.1423684194567798e+00 0 1 0 +535 1 3 -1.0500000000000000e+00 6.4194156020707460e+00 -1.8197706776071527e+00 1.1454590936630336e+00 0 1 0 +536 1 4 -9.4999999999999996e-01 -1.1696001928258351e+01 -3.0002808347035383e+00 1.0292590333675573e+00 1 1 0 +537 1 3 -1.0500000000000000e+00 7.5888953481225485e+00 -1.0297331488138575e+00 3.2441116260617644e+00 0 1 0 +538 1 3 -1.0500000000000000e+00 6.1653989384036194e+00 -3.2024146808373715e+00 3.2442795238862292e+00 0 1 0 +539 1 3 -1.0500000000000000e+00 5.0179353702996128e+00 -8.7428878813011579e-01 3.0544823862504167e+00 0 1 0 +540 1 5 4.2499999999999999e-01 8.4424186174965605e+00 -3.8617653162725158e+00 1.2574981176351390e+00 0 1 0 +541 1 1 1.5750000000000000e+00 8.0396596425029756e+00 -1.5864685665940463e+00 3.8518859417138174e-03 0 1 0 +542 1 2 2.1000000000000001e+00 7.2528400067980030e+00 -8.9511202643500738e+00 -2.7557249977654177e+00 0 1 0 +543 1 2 2.1000000000000001e+00 7.2306418585295624e+00 -2.9438985842837262e+00 -2.7611037975280901e+00 0 1 0 +544 1 3 -1.0500000000000000e+00 7.4485149971431319e+00 -6.7361353887147146e-02 -1.1334867930496415e+00 0 1 0 +545 1 3 -1.0500000000000000e+00 7.0949264762885988e+00 -2.8519875489725575e+00 -1.1385442896889941e+00 0 1 0 +546 1 4 -9.4999999999999996e-01 -1.0907168191628390e+01 -1.6595867350948836e+00 -1.0043099201030330e+00 1 1 0 +547 1 3 -1.0500000000000000e+00 -9.5535063953498085e+00 -3.6474360351771136e+00 -3.2374592604081087e+00 1 1 0 +548 1 3 -1.0500000000000000e+00 7.3413721075789304e+00 -1.4704096620537968e+00 -3.2399099597021994e+00 0 1 0 +549 1 3 -1.0500000000000000e+00 8.4959850972702569e+00 -3.7947934031758024e+00 -3.0483296689972921e+00 0 1 0 +550 1 5 4.2499999999999999e-01 -1.0396493430356603e+01 -7.8213974884010895e-01 -1.1383144742577613e+00 1 1 0 +551 1 1 1.5750000000000000e+00 5.4292562954781758e+00 -6.0706834179896454e+00 8.0304793805119346e-04 0 1 0 +552 1 2 2.1000000000000001e+00 -1.0777604139245819e+01 -4.4706514109339750e+00 -2.7557474311308923e+00 1 1 0 +553 1 2 2.1000000000000001e+00 -1.0859772403827316e+01 -7.4238319871439664e+00 -2.7625777341350330e+00 1 1 0 +554 1 3 -1.0500000000000000e+00 -1.0638486257434380e+01 -4.5424699280617133e+00 -1.1390731058750738e+00 1 1 0 +555 1 3 -1.0500000000000000e+00 -1.0996409164267124e+01 -7.3292383684650382e+00 -1.1416941131260039e+00 1 1 0 +556 1 4 -9.4999999999999996e-01 7.1160371847441404e+00 -6.1501644150176080e+00 -1.0146702266915781e+00 0 1 0 +557 1 3 -1.0500000000000000e+00 8.4746733682503077e+00 -8.1246107745132647e+00 -3.2400982587548217e+00 0 1 0 +558 1 3 -1.0500000000000000e+00 -1.0744763598205394e+01 -5.9511379136323690e+00 -3.2430302733109038e+00 1 1 0 +559 1 3 -1.0500000000000000e+00 -9.5971282323576546e+00 -8.2820564399613925e+00 -3.0474755677701841e+00 1 1 0 +560 1 5 4.2499999999999999e-01 7.6217971982909702e+00 -5.2774697204014789e+00 -1.1880237198010946e+00 0 1 0 +561 1 1 1.5750000000000000e+00 -7.4620238051391024e+00 -7.5728252386857093e+00 2.5509910226624299e-03 1 1 0 +562 1 2 2.1000000000000001e+00 -6.6698085276533998e+00 -2.0142572104126444e-01 2.7623916516067091e+00 1 1 0 +563 1 2 2.1000000000000001e+00 -6.6461129766623888e+00 -6.2110960114036544e+00 2.7655008528157552e+00 1 1 0 +564 1 3 -1.0500000000000000e+00 -6.8797305145918308e+00 -9.0893531210439544e+00 1.1451063816790850e+00 1 1 0 +565 1 3 -1.0500000000000000e+00 -6.5055414858338407e+00 -6.3061322110945479e+00 1.1447400754486665e+00 1 1 0 +566 1 4 -9.4999999999999996e-01 -9.1356180044504196e+00 -7.4646532668590613e+00 1.0430100172190766e+00 1 1 0 +567 1 3 -1.0500000000000000e+00 -1.0498118355439564e+01 -5.5129574360895806e+00 3.2417786003108500e+00 1 1 0 +568 1 3 -1.0500000000000000e+00 -6.7645520307749800e+00 -7.6849121740649835e+00 3.2442094863119628e+00 1 1 0 +569 1 3 -1.0500000000000000e+00 -7.9072096204926661e+00 -5.3504081251227653e+00 3.0463937987666085e+00 1 1 0 +570 1 5 4.2499999999999999e-01 -9.6213434010407504e+00 -8.3028305254396848e+00 1.3676483388533125e+00 1 1 0 +571 1 1 1.5750000000000000e+00 -4.8508665100432289e+00 -3.0913866590570027e+00 5.3622863656777042e-03 1 1 0 +572 1 2 2.1000000000000001e+00 -9.2786186931489016e+00 -4.6822322876050126e+00 2.7570054308053500e+00 1 1 0 +573 1 2 2.1000000000000001e+00 -9.1985090512562753e+00 -1.7278612526071484e+00 2.7692251161144732e+00 1 1 0 +574 1 3 -1.0500000000000000e+00 -9.4240560849308448e+00 -4.6050076018035764e+00 1.1423674288041994e+00 1 1 0 +575 1 3 -1.0500000000000000e+00 -9.0605843309322562e+00 -1.8197700648234800e+00 1.1454565705577924e+00 1 1 0 +576 1 4 -9.4999999999999996e-01 -6.5360049148092720e+00 -3.0002808140551949e+00 1.0292600826451430e+00 1 1 0 +577 1 3 -1.0500000000000000e+00 -7.8911043609157137e+00 -1.0297350368835474e+00 3.2441104869236419e+00 1 1 0 +578 1 3 -1.0500000000000000e+00 -9.3145986620772643e+00 -3.2024146564087808e+00 3.2442767520874209e+00 1 1 0 +579 1 3 -1.0500000000000000e+00 -1.0462064910734954e+01 -8.7428913799177721e-01 3.0544830609219087e+00 1 1 0 +580 1 5 4.2499999999999999e-01 -7.0375884152331309e+00 -3.8617656055414766e+00 1.2574886852588172e+00 1 1 0 +581 1 1 1.5750000000000000e+00 -7.4403455804764791e+00 -1.5864684864316523e+00 3.8497869949676300e-03 1 1 0 +582 1 2 2.1000000000000001e+00 -8.2271577010716257e+00 -8.9511194253847695e+00 -2.7557264410039561e+00 1 1 0 +583 1 2 2.1000000000000001e+00 -8.2493596706777161e+00 -2.9438976080963570e+00 -2.7611073160394257e+00 1 1 0 +584 1 3 -1.0500000000000000e+00 -8.0314809066519022e+00 -6.7363393780894398e-02 -1.1334883134546114e+00 1 1 0 +585 1 3 -1.0500000000000000e+00 -8.3850720404267030e+00 -2.8519855510711611e+00 -1.1385470385732503e+00 1 1 0 +586 1 4 -9.4999999999999996e-01 -5.7471633830521700e+00 -1.6595818760350767e+00 -1.0043030468145293e+00 1 1 0 +587 1 3 -1.0500000000000000e+00 -4.3935068666009238e+00 -3.6474348687539795e+00 -3.2374584186385587e+00 1 1 0 +588 1 3 -1.0500000000000000e+00 -8.1386257292904105e+00 -1.4704087680783076e+00 -3.2399129325807046e+00 1 1 0 +589 1 3 -1.0500000000000000e+00 -6.9840150068117222e+00 -3.7947931658217371e+00 -3.0483298891716677e+00 1 1 0 +590 1 5 4.2499999999999999e-01 -5.2364777045552824e+00 -7.8213293828070007e-01 -1.1382574609017624e+00 1 1 0 +591 1 1 1.5750000000000000e+00 -1.0050751348075135e+01 -6.0706792322617247e+00 8.0168631165733473e-04 1 1 0 +592 1 2 2.1000000000000001e+00 -5.6176031632905161e+00 -4.4706501969322900e+00 -2.7557456914388245e+00 1 1 0 +593 1 2 2.1000000000000001e+00 -5.6997708417635211e+00 -7.4238326848277154e+00 -2.7625784406379745e+00 1 1 0 +594 1 3 -1.0500000000000000e+00 -5.4784876689296738e+00 -4.5424680573607450e+00 -1.1390726897933874e+00 1 1 0 +595 1 3 -1.0500000000000000e+00 -5.8364044191370255e+00 -7.3292401211120151e+00 -1.1416946489172730e+00 1 1 0 +596 1 4 -9.4999999999999996e-01 -8.3639613762878664e+00 -6.1501694738902586e+00 -1.0146778669269132e+00 1 1 0 +597 1 3 -1.0500000000000000e+00 -7.0053265782881136e+00 -8.1246075531191924e+00 -3.2401003281787872e+00 1 1 0 +598 1 3 -1.0500000000000000e+00 -5.5847646461292024e+00 -5.9511365484457244e+00 -3.2430291585670830e+00 1 1 0 +599 1 3 -1.0500000000000000e+00 -4.4371259724731145e+00 -8.2820520000459510e+00 -3.0474815102095665e+00 1 1 0 +600 1 5 4.2499999999999999e-01 -7.8582196859492122e+00 -5.2774722159275420e+00 -1.1880674304732235e+00 1 1 0 +601 1 1 1.5750000000000000e+00 -2.3020183781100894e+00 -7.5728278232892112e+00 2.5529845371998761e-03 1 1 0 +602 1 2 2.1000000000000001e+00 -1.5098074509344350e+00 -2.0142470929206624e-01 2.7623931935558872e+00 1 1 0 +603 1 2 2.1000000000000001e+00 -1.4861119613838358e+00 -6.2110957547256156e+00 2.7655016862043240e+00 1 1 0 +604 1 3 -1.0500000000000000e+00 -1.7197258144231284e+00 -9.0893537657233114e+00 1.1451058227458670e+00 1 1 0 +605 1 3 -1.0500000000000000e+00 -1.3455389741778507e+00 -6.3061299048187074e+00 1.1447399002991308e+00 1 1 0 +606 1 4 -9.4999999999999996e-01 -3.9756122803284573e+00 -7.4646421830238037e+00 1.0430238223775667e+00 1 1 0 +607 1 3 -1.0500000000000000e+00 -5.3381190714352069e+00 -5.5129583082631122e+00 3.2417776522169905e+00 1 1 0 +608 1 3 -1.0500000000000000e+00 -1.6045530808867614e+00 -7.6849114491275010e+00 3.2442091125137438e+00 1 1 0 +609 1 3 -1.0500000000000000e+00 -2.7472094562838016e+00 -5.3504077496497509e+00 3.0463929161931667e+00 1 1 0 +610 1 5 4.2499999999999999e-01 -4.4613026455189715e+00 -8.3027959622235965e+00 1.3677713806854559e+00 1 1 0 +611 1 1 1.5750000000000000e+00 3.0912589486300845e-01 -3.0913848425438921e+00 5.3598596223931594e-03 1 1 0 +612 1 2 2.1000000000000001e+00 -4.1186173966004134e+00 -4.6822317382957657e+00 2.7570069556378680e+00 1 1 0 +613 1 2 2.1000000000000001e+00 -4.0385067451637218e+00 -1.7278618514344402e+00 2.7692283046885215e+00 1 1 0 +614 1 3 -1.0500000000000000e+00 -4.2640591560616237e+00 -4.6050047632386075e+00 1.1423684580241389e+00 1 1 0 +615 1 3 -1.0500000000000000e+00 -3.9005843533876661e+00 -1.8197707223832715e+00 1.1454591479339715e+00 1 1 0 +616 1 4 -9.4999999999999996e-01 -1.3760019343556529e+00 -3.0002808585551701e+00 1.0292589652233630e+00 1 1 0 +617 1 3 -1.0500000000000000e+00 -2.7311046911460419e+00 -1.0297332102435170e+00 3.2441117594112168e+00 1 1 0 +618 1 3 -1.0500000000000000e+00 -4.1546010614102968e+00 -3.2024147708397983e+00 3.2442796046460121e+00 1 1 0 +619 1 3 -1.0500000000000000e+00 -5.3020646113913141e+00 -8.7428883007132896e-01 3.0544824056822968e+00 1 1 0 +620 1 5 4.2499999999999999e-01 -1.8775813499744594e+00 -3.8617652601028691e+00 1.2574979871588283e+00 1 1 0 +621 1 1 1.5750000000000000e+00 -2.2803404225566020e+00 -1.5864686066072871e+00 3.8518536994391894e-03 1 1 0 +622 1 2 2.1000000000000001e+00 -3.0671598052473215e+00 -8.9511202869001796e+00 -2.7557249648415336e+00 1 1 0 +623 1 2 2.1000000000000001e+00 -3.0893582402262725e+00 -2.9438984500370804e+00 -2.7611038593016612e+00 1 1 0 +624 1 3 -1.0500000000000000e+00 -2.8714850709791317e+00 -6.7361320920927170e-02 -1.1334868392260038e+00 1 1 0 +625 1 3 -1.0500000000000000e+00 -3.2250735683220251e+00 -2.8519874877291347e+00 -1.1385442657909550e+00 1 1 0 +626 1 4 -9.4999999999999996e-01 -5.8716822071637864e-01 -1.6595867142136242e+00 -1.0043100492250261e+00 1 1 0 +627 1 3 -1.0500000000000000e+00 7.6649360710437797e-01 -3.6474359902480114e+00 -3.2374591482750077e+00 1 1 0 +628 1 3 -1.0500000000000000e+00 -2.9786278063952061e+00 -1.4704096530414432e+00 -3.2399099461552190e+00 1 1 0 +629 1 3 -1.0500000000000000e+00 -1.8240148784156958e+00 -3.7947934832736081e+00 -3.0483296255513057e+00 1 1 0 +630 1 5 4.2499999999999999e-01 -7.6493471071549024e-02 -7.8213987752477010e-01 -1.1383145348412551e+00 1 1 0 +631 1 1 1.5750000000000000e+00 -4.8907437309204376e+00 -6.0706834881352734e+00 8.0298073607565357e-04 1 1 0 +632 1 2 2.1000000000000001e+00 -4.5760413642809183e-01 -4.4706514213149759e+00 -2.7557474231313694e+00 1 1 0 +633 1 2 2.1000000000000001e+00 -5.3977240818138661e-01 -7.4238320200344070e+00 -2.7625778432626920e+00 1 1 0 +634 1 3 -1.0500000000000000e+00 -3.1848626824941739e-01 -4.5424699901676249e+00 -1.1390731294877057e+00 1 1 0 +635 1 3 -1.0500000000000000e+00 -6.7640904217469000e-01 -7.3292383397478211e+00 -1.1416941919961197e+00 1 1 0 +636 1 4 -9.4999999999999996e-01 -3.2039627843292253e+00 -6.1501644366493018e+00 -1.0146703056020741e+00 1 1 0 +637 1 3 -1.0500000000000000e+00 -1.8453264957454394e+00 -8.1246107934229581e+00 -3.2400982422800482e+00 1 1 0 +638 1 3 -1.0500000000000000e+00 -4.2476357784045682e-01 -5.9511378171462663e+00 -3.2430303304121573e+00 1 1 0 +639 1 3 -1.0500000000000000e+00 7.2287180950103291e-01 -8.2820563729161005e+00 -3.0474757316959042e+00 1 1 0 +640 1 5 4.2499999999999999e-01 -2.6982027688223678e+00 -5.2774696728243740e+00 -1.1880236588853865e+00 1 1 0 +641 1 1 1.5750000000000000e+00 1.1619653017597216e+00 1.1410397746683358e+00 9.1918628908884870e+00 0 0 0 +642 1 2 2.1000000000000001e+00 5.3482120140535887e+00 8.8785278860666175e+00 -6.4521175757047988e+00 0 0 1 +643 1 2 2.1000000000000001e+00 5.3756161067166044e+00 2.8704051174475218e+00 -6.4440596879171785e+00 0 0 1 +644 1 3 -1.0500000000000000e+00 5.1513824811129894e+00 -1.2483323209846020e-02 -8.0699180714227818e+00 0 0 1 +645 1 3 -1.0500000000000000e+00 5.5125063426240626e+00 2.7779921989870822e+00 -8.0689170104942836e+00 0 0 1 +646 1 4 -9.4999999999999996e-01 2.8707824074952111e+00 1.5776832321695906e+00 -8.1949923896510004e+00 0 0 1 +647 1 3 -1.0500000000000000e+00 1.5183448281546745e+00 3.5735858867446630e+00 -5.9676617293586913e+00 0 0 1 +648 1 3 -1.0500000000000000e+00 5.2636629480887009e+00 1.3956934813352184e+00 -5.9680409902933684e+00 0 0 1 +649 1 3 -1.0500000000000000e+00 4.1072776640863022e+00 3.7186667794164769e+00 -6.1625912616753471e+00 0 0 1 +650 1 5 4.2499999999999999e-01 2.3618815780483793e+00 6.9993703811269370e-01 -8.0548023620137119e+00 0 0 1 +651 1 1 1.5750000000000000e+00 3.7720873820172987e+00 5.6213400023662139e+00 9.1935525128423343e+00 0 0 0 +652 1 2 2.1000000000000001e+00 2.7425373193003235e+00 4.3976711435195490e+00 -6.4504365503983987e+00 0 0 1 +653 1 2 2.1000000000000001e+00 2.8207009956787434e+00 7.3515370916477103e+00 -6.4430847277355952e+00 0 0 1 +654 1 3 -1.0500000000000000e+00 2.5992565408495842e+00 4.4721677488282907e+00 -8.0688120651190864e+00 0 0 1 +655 1 3 -1.0500000000000000e+00 2.9570677395783225e+00 7.2579703948586243e+00 -8.0675985813153499e+00 0 0 1 +656 1 4 -9.4999999999999996e-01 5.4750360928108588e+00 6.0547214596860002e+00 -8.2007964802884032e+00 0 0 1 +657 1 3 -1.0500000000000000e+00 4.1219223544438357e+00 8.0581779431143303e+00 -5.9676364601265730e+00 0 0 1 +658 1 3 -1.0500000000000000e+00 2.7125672713879840e+00 5.8775405788520558e+00 -5.9639955286706536e+00 0 0 1 +659 1 3 -1.0500000000000000e+00 1.5501673725519289e+00 8.1950766543449802e+00 -6.1605955196254083e+00 0 0 1 +660 1 5 4.2499999999999999e-01 4.9665529277089835e+00 5.1716053945125253e+00 -8.0925139065458236e+00 0 0 1 +661 1 1 1.5750000000000000e+00 1.1780823509209686e+00 7.1278830106107129e+00 9.1794557644119550e+00 0 0 0 +662 1 2 2.1000000000000001e+00 3.8889022172935661e-01 -2.4961732932459668e-01 6.4302158092980584e+00 0 0 0 +663 1 2 2.1000000000000001e+00 3.6197352537882566e-01 5.7595949541908276e+00 6.4204291396255115e+00 0 0 0 +664 1 3 -1.0500000000000000e+00 5.8774490476124264e-01 8.6366165518115672e+00 8.0464291478225078e+00 0 0 0 +665 1 3 -1.0500000000000000e+00 2.2541633029667096e-01 5.8546514202919830e+00 8.0453149381947711e+00 0 0 0 +666 1 4 -9.4999999999999996e-01 2.8649518385571877e+00 7.0414705396206436e+00 8.1670660423171952e+00 0 0 0 +667 1 3 -1.0500000000000000e+00 4.2167757389700569e+00 5.0583935920416749e+00 5.9473206668998486e+00 0 0 0 +668 1 3 -1.0500000000000000e+00 4.7475954047286173e-01 7.2347183117084590e+00 5.9437722567568052e+00 0 0 0 +669 1 3 -1.0500000000000000e+00 1.6281216656912587e+00 4.9070694798622227e+00 6.1416918235048161e+00 0 0 0 +670 1 5 4.2499999999999999e-01 3.3702642009780064e+00 7.9087008791570490e+00 7.9654949234581061e+00 0 0 0 +671 1 1 1.5750000000000000e+00 -1.4313372458792628e+00 2.6468514725993337e+00 9.1792579600199531e+00 0 0 0 +672 1 2 2.1000000000000001e+00 2.9951130295318418e+00 4.2311987071544586e+00 6.4301644557642277e+00 0 0 0 +673 1 2 2.1000000000000001e+00 2.9179140842435096e+00 1.2768701006788881e+00 6.4203463158624281e+00 0 0 0 +674 1 3 -1.0500000000000000e+00 3.1382814524649731e+00 4.1560094414318982e+00 8.0483097968687503e+00 0 0 0 +675 1 3 -1.0500000000000000e+00 2.7844907315329710e+00 1.3702502170217983e+00 8.0465500877165432e+00 0 0 0 +676 1 4 -9.4999999999999996e-01 2.6515480135039837e-01 2.5711904904263143e+00 8.1785856650471587e+00 0 0 0 +677 1 3 -1.0500000000000000e+00 1.6126931539633631e+00 5.7621432647207627e-01 5.9494856028376670e+00 0 0 0 +678 1 3 -1.0500000000000000e+00 3.0295489901588049e+00 2.7521218732731114e+00 5.9450341490346013e+00 0 0 0 +679 1 3 -1.0500000000000000e+00 4.1839509599675040e+00 4.2743274941575393e-01 6.1368174382011684e+00 0 0 0 +680 1 5 4.2499999999999999e-01 7.7501198062341459e-01 3.4495347076940632e+00 8.0416481051605047e+00 0 0 0 +681 1 1 1.5750000000000000e+00 6.3219716216801309e+00 1.1410373510774789e+00 9.1918643783338965e+00 0 0 0 +682 1 2 2.1000000000000001e+00 -1.0131788239632902e+01 8.8785278357562056e+00 -6.4521165834469247e+00 1 0 1 +683 1 2 2.1000000000000001e+00 -1.0104383385435193e+01 2.8704043887222177e+00 -6.4440588134660706e+00 1 0 1 +684 1 3 -1.0500000000000000e+00 -1.0328618899312357e+01 -1.2482927518092879e-02 -8.0699179687262284e+00 1 0 1 +685 1 3 -1.0500000000000000e+00 -9.9674921714269313e+00 2.7779913324784928e+00 -8.0689168759828274e+00 1 0 1 +686 1 4 -9.4999999999999996e-01 8.0307779176995382e+00 1.5776835914964877e+00 -8.1949892817862988e+00 0 0 1 +687 1 3 -1.0500000000000000e+00 6.6783440369410876e+00 3.5735858738359525e+00 -5.9676617411755108e+00 0 0 1 +688 1 3 -1.0500000000000000e+00 -1.0216336690371481e+01 1.3956937383188581e+00 -5.9680402070754761e+00 1 0 1 +689 1 3 -1.0500000000000000e+00 9.2672778657800094e+00 3.7186670694972150e+00 -6.1625926106661444e+00 0 0 1 +690 1 5 4.2499999999999999e-01 7.5218938878248451e+00 6.9992914332407352e-01 -8.0547916809438949e+00 0 0 1 +691 1 1 1.5750000000000000e+00 -1.1707917404057641e+01 5.6213390017706928e+00 9.1935505818605883e+00 1 0 0 +692 1 2 2.1000000000000001e+00 7.9025382379131166e+00 4.3976712881134681e+00 -6.4504342967107533e+00 0 0 1 +693 1 2 2.1000000000000001e+00 7.9807021527956650e+00 7.3515373618461162e+00 -6.4430821481306735e+00 0 0 1 +694 1 3 -1.0500000000000000e+00 7.7592544353633706e+00 4.4721686212574419e+00 -8.0688109551124541e+00 0 0 1 +695 1 3 -1.0500000000000000e+00 8.1170648572959507e+00 7.2579709818705247e+00 -8.0675974692353218e+00 0 0 1 +696 1 4 -9.4999999999999996e-01 -1.0004962284329546e+01 6.0547235831110164e+00 -8.2007938886564311e+00 1 0 1 +697 1 3 -1.0500000000000000e+00 9.2819223520646474e+00 8.0581780644489562e+00 -5.9676359092506726e+00 0 0 1 +698 1 3 -1.0500000000000000e+00 7.8725655048664294e+00 5.8775408887777125e+00 -5.9639945786136659e+00 0 0 1 +699 1 3 -1.0500000000000000e+00 6.7101664880056973e+00 8.1950764117394037e+00 -6.1605934556647206e+00 0 0 1 +700 1 5 4.2499999999999999e-01 1.0126560972312859e+01 5.1716067730330728e+00 -8.0924892322925537e+00 0 0 1 +701 1 1 1.5750000000000000e+00 6.3380890551619835e+00 7.1278820924118449e+00 9.1794568247133768e+00 0 0 0 +702 1 2 2.1000000000000001e+00 5.5488909133454545e+00 -2.4961712179031892e-01 6.4302174413264499e+00 0 0 0 +703 1 2 2.1000000000000001e+00 5.5219751931240264e+00 5.7595947918292367e+00 6.4204302903978263e+00 0 0 0 +704 1 3 -1.0500000000000000e+00 5.7477422288524451e+00 8.6366187123915950e+00 8.0464294588614749e+00 0 0 0 +705 1 3 -1.0500000000000000e+00 5.3854158667145668e+00 5.8546522158454977e+00 8.0453157533778565e+00 0 0 0 +706 1 4 -9.4999999999999996e-01 -1.2615048407561728e+01 7.0414742204401541e+00 8.1670698103044472e+00 1 0 0 +707 1 3 -1.0500000000000000e+00 -1.1263223647398949e+01 5.0583921238930998e+00 5.9473203127071343e+00 1 0 0 +708 1 3 -1.0500000000000000e+00 5.6347554696665227e+00 7.2347193424397354e+00 5.9437729671344570e+00 0 0 0 +709 1 3 -1.0500000000000000e+00 6.7881217602424861e+00 4.9070714345696160e+00 6.1416899736831425e+00 0 0 0 +710 1 5 4.2499999999999999e-01 -1.2109738888915201e+01 7.9087103057462862e+00 7.9655145894109900e+00 1 0 0 +711 1 1 1.5750000000000000e+00 3.7286660766631314e+00 2.6468497544138820e+00 9.1792617844902722e+00 0 0 0 +712 1 2 2.1000000000000001e+00 -1.2484888381054626e+01 4.2311986767793606e+00 6.4301626543881074e+00 1 0 0 +713 1 2 2.1000000000000001e+00 -1.2562086164763274e+01 1.2768702711800870e+00 6.4203454232835657e+00 1 0 0 +714 1 3 -1.0500000000000000e+00 -1.2341719856751300e+01 4.1560099014284795e+00 8.0483097925880998e+00 1 0 0 +715 1 3 -1.0500000000000000e+00 -1.2695510322868529e+01 1.3702498395932317e+00 8.0465506442101500e+00 1 0 0 +716 1 4 -9.4999999999999996e-01 5.4251558501708992e+00 2.5711938106787109e+00 8.1785935841135213e+00 0 0 0 +717 1 3 -1.0500000000000000e+00 6.7726925328232710e+00 5.7621426238668505e-01 5.9494861086459743e+00 0 0 0 +718 1 3 -1.0500000000000000e+00 -1.2450451848110724e+01 2.7521219957727290e+00 5.9450339763644990e+00 1 0 0 +719 1 3 -1.0500000000000000e+00 -1.1296049224848582e+01 4.2743232356497529e-01 6.1368187720233625e+00 1 0 0 +720 1 5 4.2499999999999999e-01 5.9350316957814258e+00 3.4495340265009595e+00 8.0416948991733790e+00 0 0 0 +721 1 1 1.5750000000000000e+00 -9.1580347227906209e+00 1.1410397798499794e+00 9.1918626272116661e+00 1 0 0 +722 1 2 2.1000000000000001e+00 -4.9717880189991721e+00 8.8785278201231783e+00 -6.4521175686831196e+00 1 0 1 +723 1 2 2.1000000000000001e+00 -4.9443840032931767e+00 2.8704050938020096e+00 -6.4440597689439816e+00 1 0 1 +724 1 3 -1.0500000000000000e+00 -5.1686174520233639e+00 -1.2483480882405473e-02 -8.0699180947438318e+00 1 0 1 +725 1 3 -1.0500000000000000e+00 -4.8074936175278511e+00 2.7779922774163808e+00 -8.0689170718296666e+00 1 0 1 +726 1 4 -9.4999999999999996e-01 -7.4492175991400735e+00 1.5776831572608536e+00 -8.1949924919480921e+00 1 0 1 +727 1 3 -1.0500000000000000e+00 -8.8016551771884011e+00 3.5735860641514527e+00 -5.9676617030199273e+00 1 0 1 +728 1 3 -1.0500000000000000e+00 -5.0563370392538198e+00 1.3956935709363769e+00 -5.9680411398900644e+00 1 0 1 +729 1 3 -1.0500000000000000e+00 -6.2127223137861858e+00 3.7186665845338389e+00 -6.1625913527749985e+00 1 0 1 +730 1 5 4.2499999999999999e-01 -7.9581185117646847e+00 6.9993698697291507e-01 -8.0548023115157541e+00 1 0 1 +731 1 1 1.5750000000000000e+00 -6.5479126145972710e+00 5.6213400149017012e+00 9.1935524115213845e+00 1 0 0 +732 1 2 2.1000000000000001e+00 -7.5774628478888308e+00 4.3976711263961050e+00 -6.4504365563071975e+00 1 0 1 +733 1 2 2.1000000000000001e+00 -7.4992988909106950e+00 7.3515370681573700e+00 -6.4430847045445683e+00 1 0 1 +734 1 3 -1.0500000000000000e+00 -7.7207435424701583e+00 4.4721677213608118e+00 -8.0688120850430014e+00 1 0 1 +735 1 3 -1.0500000000000000e+00 -7.3629322045265049e+00 7.2579704287181848e+00 -8.0675985506078494e+00 1 0 1 +736 1 4 -9.4999999999999996e-01 -4.8449639360506920e+00 6.0547214987994096e+00 -8.2007965449287141e+00 1 0 1 +737 1 3 -1.0500000000000000e+00 -6.1980776921711218e+00 8.0581778891847513e+00 -5.9676363926129730e+00 1 0 1 +738 1 3 -1.0500000000000000e+00 -7.6074326998544528e+00 5.8775406785414894e+00 -5.9639955482894935e+00 1 0 1 +739 1 3 -1.0500000000000000e+00 -8.7698325795395640e+00 8.1950767571874437e+00 -6.1605955458705317e+00 1 0 1 +740 1 5 4.2499999999999999e-01 -5.3534470791472577e+00 5.1716052307200862e+00 -8.0925139229449030e+00 1 0 1 +741 1 1 1.5750000000000000e+00 -9.1419176491890060e+00 7.1278829736280436e+00 9.1794557746441399e+00 1 0 0 +742 1 2 2.1000000000000001e+00 -9.9311097929927428e+00 -2.4961748404046347e-01 6.4302158103889901e+00 1 0 0 +743 1 2 2.1000000000000001e+00 -9.9580264639996461e+00 5.7595949482413538e+00 6.4204290711408305e+00 1 0 0 +744 1 3 -1.0500000000000000e+00 -9.7322550718260761e+00 8.6366164883267658e+00 8.0464292422039811e+00 1 0 0 +745 1 3 -1.0500000000000000e+00 -1.0094583625953563e+01 5.8546513704827170e+00 8.0453149495769054e+00 1 0 0 +746 1 4 -9.4999999999999996e-01 -7.4550481753199449e+00 7.0414705028671030e+00 8.1670660825583425e+00 1 0 0 +747 1 3 -1.0500000000000000e+00 -6.1032242432072978e+00 5.0583936701665522e+00 5.9473206547742059e+00 1 0 0 +748 1 3 -1.0500000000000000e+00 -9.8452404225728625e+00 7.2347183307571576e+00 5.9437722178602801e+00 1 0 0 +749 1 3 -1.0500000000000000e+00 -8.6918782477832082e+00 4.9070694966111468e+00 6.1416918078354001e+00 1 0 0 +750 1 5 4.2499999999999999e-01 -6.9497357564641584e+00 7.9087010545917416e+00 7.9654952679455882e+00 1 0 0 +751 1 1 1.5750000000000000e+00 -1.1751337311047225e+01 2.6468513447896100e+00 9.1792580773032242e+00 1 0 0 +752 1 2 2.1000000000000001e+00 -7.3248869041654459e+00 4.2311987913820701e+00 6.4301644191631269e+00 1 0 0 +753 1 2 2.1000000000000001e+00 -7.4020860214690067e+00 1.2768701250122341e+00 6.4203463163303596e+00 1 0 0 +754 1 3 -1.0500000000000000e+00 -7.1817184613676339e+00 4.1560095157768409e+00 8.0483098100061383e+00 1 0 0 +755 1 3 -1.0500000000000000e+00 -7.5355093448539057e+00 1.3702502198088133e+00 8.0465500892182433e+00 1 0 0 +756 1 4 -9.4999999999999996e-01 -1.0054845155370645e+01 2.5711905205222791e+00 8.1785856053139199e+00 1 0 0 +757 1 3 -1.0500000000000000e+00 -8.7073068789184980e+00 5.7621447876162435e-01 5.9494856166972010e+00 1 0 0 +758 1 3 -1.0500000000000000e+00 -7.2904509788921148e+00 2.7521218811317745e+00 5.9450342020159770e+00 1 0 0 +759 1 3 -1.0500000000000000e+00 -6.1360488973737075e+00 4.2743265659879626e-01 6.1368175216136223e+00 1 0 0 +760 1 5 4.2499999999999999e-01 -9.5449881570252071e+00 3.4495347829749932e+00 8.0416480162169961e+00 1 0 0 +761 1 1 1.5750000000000000e+00 -3.9980283838608042e+00 1.1410374222607160e+00 9.1918643704566918e+00 1 0 0 +762 1 2 2.1000000000000001e+00 1.8821174679660579e-01 8.8785278967404935e+00 -6.4521165494653818e+00 1 0 1 +763 1 2 2.1000000000000001e+00 2.1561667669842954e-01 2.8704045589712663e+00 -6.4440588386536399e+00 1 0 1 +764 1 3 -1.0500000000000000e+00 -8.6188729718585932e-03 -1.2482920396955421e-02 -8.0699179546331727e+00 1 0 1 +765 1 3 -1.0500000000000000e+00 3.5250787080465251e-01 2.7779913853191438e+00 -8.0689168596637728e+00 1 0 1 +766 1 4 -9.4999999999999996e-01 -2.2892220877298080e+00 1.5776836917392316e+00 -8.1949892434186324e+00 1 0 1 +767 1 3 -1.0500000000000000e+00 -3.6416558775967207e+00 3.5735859470648457e+00 -5.9676618077622781e+00 1 0 1 +768 1 3 -1.0500000000000000e+00 1.0366324864525822e-01 1.3956935322625732e+00 -5.9680402824844023e+00 1 0 1 +769 1 3 -1.0500000000000000e+00 -1.0527219254536782e+00 3.7186671156132682e+00 -6.1625926129833219e+00 1 0 1 +770 1 5 4.2499999999999999e-01 -2.7981063006237710e+00 6.9992930292593769e-01 -8.0547914410968673e+00 1 0 1 +771 1 1 1.5750000000000000e+00 -1.3879174610500087e+00 5.6213390517670483e+00 9.1935507059286543e+00 1 0 0 +772 1 2 2.1000000000000001e+00 -2.4174618429239194e+00 4.3976712422938320e+00 -6.4504342537992549e+00 1 0 1 +773 1 2 2.1000000000000001e+00 -2.3392980010594711e+00 7.3515373610344845e+00 -6.4430821311845046e+00 1 0 1 +774 1 3 -1.0500000000000000e+00 -2.5607455140022584e+00 4.4721686901021300e+00 -8.0688109422235907e+00 1 0 1 +775 1 3 -1.0500000000000000e+00 -2.2029351636538657e+00 7.2579709988917536e+00 -8.0675974116014899e+00 1 0 1 +776 1 4 -9.4999999999999996e-01 3.1503774820546226e-01 6.0547234917768264e+00 -8.2007938602838450e+00 1 0 1 +777 1 3 -1.0500000000000000e+00 -1.0380776881650196e+00 8.0581781116326354e+00 -5.9676358842015311e+00 1 0 1 +778 1 3 -1.0500000000000000e+00 -2.4474344798197656e+00 5.8775410837946609e+00 -5.9639945099507505e+00 1 0 1 +779 1 3 -1.0500000000000000e+00 -3.6098334082402692e+00 8.1950763808497662e+00 -6.1605934725849432e+00 1 0 1 +780 1 5 4.2499999999999999e-01 -1.9343898578893537e-01 5.1716067072862586e+00 -8.0924891469214746e+00 1 0 1 +781 1 1 1.5750000000000000e+00 -3.9819109860090673e+00 7.1278821645832515e+00 9.1794568283563684e+00 1 0 0 +782 1 2 2.1000000000000001e+00 -4.7711092505534243e+00 -2.4961708534817717e-01 6.4302175314427075e+00 1 0 0 +783 1 2 2.1000000000000001e+00 -4.7980248252941404e+00 5.7595948817686633e+00 6.4204302612729869e+00 1 0 0 +784 1 3 -1.0500000000000000e+00 -4.5722577456560627e+00 8.6366188227387966e+00 8.0464294691392837e+00 1 0 0 +785 1 3 -1.0500000000000000e+00 -4.9345841040231235e+00 5.8546522534532315e+00 8.0453157444338856e+00 1 0 0 +786 1 4 -9.4999999999999996e-01 -2.2950485136112402e+00 7.0414742449253289e+00 8.1670698432269262e+00 1 0 0 +787 1 3 -1.0500000000000000e+00 -9.4322368519229727e-01 5.0583922754040493e+00 5.9473202684856226e+00 1 0 0 +788 1 3 -1.0500000000000000e+00 -4.6852444590308222e+00 7.2347193310481188e+00 5.9437730334392516e+00 1 0 0 +789 1 3 -1.0500000000000000e+00 -3.5318782888059550e+00 4.9070714154512309e+00 6.1416899186114549e+00 1 0 0 +790 1 5 4.2499999999999999e-01 -1.7897389106805264e+00 7.9087102208661939e+00 7.9655144193934220e+00 1 0 0 +791 1 1 1.5750000000000000e+00 -6.5913339062097513e+00 2.6468497975807033e+00 9.1792619619430162e+00 1 0 0 +792 1 2 2.1000000000000001e+00 -2.1648883857568695e+00 4.2311985874890006e+00 6.4301625979673851e+00 1 0 0 +793 1 2 2.1000000000000001e+00 -2.2420861443113900e+00 1.2768702610370006e+00 6.4203454133313507e+00 1 0 0 +794 1 3 -1.0500000000000000e+00 -2.0217198603553559e+00 4.1560099426044417e+00 8.0483097791455265e+00 1 0 0 +795 1 3 -1.0500000000000000e+00 -2.3755103752685907e+00 1.3702499337738310e+00 8.0465506462058656e+00 1 0 0 +796 1 4 -9.4999999999999996e-01 -4.8948441051275200e+00 2.5711939331276632e+00 8.1785936809047612e+00 1 0 0 +797 1 3 -1.0500000000000000e+00 -3.5473074090830519e+00 5.7621423668433280e-01 5.9494861719257255e+00 1 0 0 +798 1 3 -1.0500000000000000e+00 -2.1304518566866264e+00 2.7521222219861841e+00 5.9450338731066523e+00 1 0 0 +799 1 3 -1.0500000000000000e+00 -9.7604917996146234e-01 4.2743242093933631e-01 6.1368188122788609e+00 1 0 0 +800 1 5 4.2499999999999999e-01 -4.3849682689579170e+00 3.4495340448098268e+00 8.0416949277317578e+00 1 0 0 +801 1 1 1.5750000000000000e+00 1.2177479422747144e+00 1.0105671982265516e+01 9.1911717556069377e+00 0 0 0 +802 1 2 2.1000000000000001e+00 5.4028732967001947e+00 1.7841047479342119e+01 -6.4510393709496974e+00 0 0 1 +803 1 2 2.1000000000000001e+00 5.4240075308673585e+00 1.1832888504345338e+01 -6.4443769214046185e+00 0 0 1 +804 1 3 -1.0500000000000000e+00 5.2059743495624975e+00 8.9516977180176447e+00 -8.0703328770473846e+00 0 0 1 +805 1 3 -1.0500000000000000e+00 5.5588840586373252e+00 1.1741352776226226e+01 -8.0690858772941780e+00 0 0 1 +806 1 4 -9.4999999999999996e-01 2.9168985270330836e+00 1.0536201188631363e+01 -8.2052670067045472e+00 0 0 1 +807 1 3 -1.0500000000000000e+00 1.5636297606357399e+00 1.2542080073557504e+01 -5.9685732483531311e+00 0 0 1 +808 1 3 -1.0500000000000000e+00 5.3210914018509428e+00 1.0357894065310216e+01 -5.9658433896772838e+00 0 0 1 +809 1 3 -1.0500000000000000e+00 4.1514335827847475e+00 1.2671741145310673e+01 -6.1589981909362441e+00 0 0 1 +810 1 5 4.2499999999999999e-01 2.4094977983389114e+00 9.6488375258475223e+00 -8.1258035863780300e+00 0 0 1 +811 1 1 1.5750000000000000e+00 3.8290813183674253e+00 1.4588094908150456e+01 9.1904822717577943e+00 0 0 0 +812 1 2 2.1000000000000001e+00 2.7925866280054308e+00 1.3359115074091658e+01 -6.4525623492692255e+00 0 0 1 +813 1 2 2.1000000000000001e+00 2.8750881413978675e+00 1.6313213288169710e+01 -6.4426205302474635e+00 0 0 1 +814 1 3 -1.0500000000000000e+00 2.6503049259009615e+00 1.3431602346148491e+01 -8.0707858145347249e+00 0 0 1 +815 1 3 -1.0500000000000000e+00 3.0081475094120620e+00 1.6222378818231615e+01 -8.0677887963907740e+00 0 0 1 +816 1 4 -9.4999999999999996e-01 5.5243143317932333e+00 1.5016770772702397e+01 -8.2123886955905689e+00 0 0 1 +817 1 3 -1.0500000000000000e+00 4.1753179887890006e+00 1.7022074121304907e+01 -5.9672615985572071e+00 0 0 1 +818 1 3 -1.0500000000000000e+00 2.7691833463288749e+00 1.4838613111571629e+01 -5.9658055828753511e+00 0 0 1 +819 1 3 -1.0500000000000000e+00 1.6036794980598117e+00 1.7155802884504208e+01 -6.1591251766682813e+00 0 0 1 +820 1 5 4.2499999999999999e-01 5.0221685222691796e+00 1.4123863643323855e+01 -8.1629756003407365e+00 0 0 1 +821 1 1 1.5750000000000000e+00 1.2331770395400934e+00 1.6095014138862521e+01 9.1822428741097468e+00 0 0 0 +822 1 2 2.1000000000000001e+00 4.4129718258878015e-01 8.7138958244715710e+00 6.4301474980568685e+00 0 0 0 +823 1 2 2.1000000000000001e+00 4.1752319809116045e-01 1.4734898981721944e+01 6.4178631158609107e+00 0 0 0 +824 1 3 -1.0500000000000000e+00 4.1883489566335541e-01 -1.8247870537506458e+01 8.0424107817384680e+00 0 1 0 +825 1 3 -1.0500000000000000e+00 2.7622323541307736e-01 1.4831722361351208e+01 8.0398140014218953e+00 0 0 0 +826 1 4 -9.4999999999999996e-01 2.9156944733144918e+00 1.6010679331655705e+01 8.1611745701771810e+00 0 0 0 +827 1 3 -1.0500000000000000e+00 4.2728540700450157e+00 1.4029989056461162e+01 5.9413170693799291e+00 0 0 0 +828 1 3 -1.0500000000000000e+00 5.3535017273589602e-01 1.6208054197848018e+01 5.9392693380392956e+00 0 0 0 +829 1 3 -1.0500000000000000e+00 1.6796749377377100e+00 1.3871487853290073e+01 6.1449486054624938e+00 0 0 0 +830 1 5 4.2499999999999999e-01 3.4211623366195258e+00 1.6876786250321953e+01 7.9560565011701314e+00 0 0 0 +831 1 1 1.5750000000000000e+00 -1.3759843249390880e+00 1.1611079999170819e+01 9.1830980569222831e+00 0 0 0 +832 1 2 2.1000000000000001e+00 3.0527880800955636e+00 1.3202144761399200e+01 6.4273498600193371e+00 0 0 0 +833 1 2 2.1000000000000001e+00 2.9673215878209103e+00 1.0245189832019808e+01 6.4204800418978696e+00 0 0 0 +834 1 3 -1.0500000000000000e+00 3.2015499780975034e+00 1.3127091416882063e+01 8.0423603495187947e+00 0 0 0 +835 1 3 -1.0500000000000000e+00 2.8259789742977919e+00 1.0342454044816325e+01 8.0433863917706638e+00 0 0 0 +836 1 4 -9.4999999999999996e-01 3.0064366955206090e-01 1.1508815470503929e+01 8.1505562026208125e+00 0 0 0 +837 1 3 -1.0500000000000000e+00 1.6614027425467199e+00 9.5439376114872481e+00 5.9459937739279116e+00 0 0 0 +838 1 3 -1.0500000000000000e+00 3.0830644367038236e+00 1.1720322911391666e+01 5.9430531474743198e+00 0 0 0 +839 1 3 -1.0500000000000000e+00 4.2313377728908055e+00 9.3875250744465077e+00 6.1457452491624043e+00 0 0 0 +840 1 5 4.2499999999999999e-01 7.9198352355202317e-01 1.2351589306998509e+01 7.8457453500151573e+00 0 0 0 +841 1 1 1.5750000000000000e+00 6.3777545701125469e+00 1.0105667684315804e+01 9.1911738439653590e+00 0 0 0 +842 1 2 2.1000000000000001e+00 -1.0077126973066095e+01 1.7841048066988467e+01 -6.4510384915070969e+00 1 0 1 +843 1 2 2.1000000000000001e+00 -1.0055991379073761e+01 1.1832887913573085e+01 -6.4443753288950987e+00 1 0 1 +844 1 3 -1.0500000000000000e+00 -1.0274027201203799e+01 8.9516993311558757e+00 -8.0703328474822609e+00 1 0 1 +845 1 3 -1.0500000000000000e+00 -9.9211141217048002e+00 1.1741352341838013e+01 -8.0690851998921449e+00 1 0 1 +846 1 4 -9.4999999999999996e-01 8.0768934848220262e+00 1.0536198386355188e+01 -8.2052670955592522e+00 0 0 1 +847 1 3 -1.0500000000000000e+00 6.7236288850805721e+00 1.2542079749007890e+01 -5.9685734436631508e+00 0 0 1 +848 1 3 -1.0500000000000000e+00 -1.0158907477232066e+01 1.0357893926340395e+01 -5.9658422920099223e+00 1 0 1 +849 1 3 -1.0500000000000000e+00 9.3114341872216642e+00 1.2671741271744100e+01 -6.1589985867465780e+00 0 0 1 +850 1 5 4.2499999999999999e-01 7.5695071947652650e+00 9.6488258439900001e+00 -8.1258126492240628e+00 0 0 1 +851 1 1 1.5750000000000000e+00 -1.1650923159202367e+01 1.4588095950758198e+01 9.1904798536644492e+00 1 0 0 +852 1 2 2.1000000000000001e+00 7.9525876163438554e+00 1.3359114679994811e+01 -6.4525587899973962e+00 0 0 1 +853 1 2 2.1000000000000001e+00 8.0350897211099301e+00 1.6313212540633796e+01 -6.4426182337725733e+00 0 0 1 +854 1 3 -1.0500000000000000e+00 7.8103042231324800e+00 1.3431603351201368e+01 -8.0707837017577955e+00 0 0 1 +855 1 3 -1.0500000000000000e+00 8.1681456916438364e+00 1.6222378030788409e+01 -8.0677883236843471e+00 0 0 1 +856 1 4 -9.4999999999999996e-01 -9.9556833949247512e+00 1.5016774461714871e+01 -8.2123851998623305e+00 1 0 1 +857 1 3 -1.0500000000000000e+00 9.3353181196517667e+00 1.7022074594246558e+01 -5.9672613121392217e+00 0 0 1 +858 1 3 -1.0500000000000000e+00 7.9291821647262068e+00 1.4838613342065170e+01 -5.9658039276162684e+00 0 0 1 +859 1 3 -1.0500000000000000e+00 6.7636790678813732e+00 1.7155801838896334e+01 -6.1591246566687987e+00 0 0 1 +860 1 5 4.2499999999999999e-01 1.0182177599163175e+01 1.4123865654589640e+01 -8.1629432107445403e+00 0 0 1 +861 1 1 1.5750000000000000e+00 6.3931842783486914e+00 1.6095012713377930e+01 9.1822434729967597e+00 0 0 0 +862 1 2 2.1000000000000001e+00 5.6012990331574937e+00 8.7138966397079116e+00 6.4301486124124203e+00 0 0 0 +863 1 2 2.1000000000000001e+00 5.5775249199936638e+00 1.4734897619063954e+01 6.4178617364374944e+00 0 0 0 +864 1 3 -1.0500000000000000e+00 5.5788295301888660e+00 -1.8247870165251108e+01 8.0424119568045853e+00 0 1 0 +865 1 3 -1.0500000000000000e+00 5.4362249098911484e+00 1.4831717288237943e+01 8.0398140223076879e+00 0 0 0 +866 1 4 -9.4999999999999996e-01 -1.2564310693829743e+01 1.6010676769129201e+01 8.1611713440261440e+00 1 0 0 +867 1 3 -1.0500000000000000e+00 -1.1207143950092348e+01 1.4029986278460989e+01 5.9413195179982061e+00 1 0 0 +868 1 3 -1.0500000000000000e+00 5.6953458787218523e+00 1.6208054291476355e+01 5.9392705796502394e+00 0 0 0 +869 1 3 -1.0500000000000000e+00 6.8396767542621717e+00 1.3871492097319550e+01 6.1449412179435132e+00 0 0 0 +870 1 5 4.2499999999999999e-01 -1.2058848584875113e+01 1.6876779076042485e+01 7.9560212428570303e+00 1 0 0 +871 1 1 1.5750000000000000e+00 3.7840177232977616e+00 1.1611079484861524e+01 9.1831010929109560e+00 0 0 0 +872 1 2 2.1000000000000001e+00 -1.2427215612579261e+01 1.3202143622769825e+01 6.4273466314087671e+00 1 0 0 +873 1 2 2.1000000000000001e+00 -1.2512679322828710e+01 1.0245189139867012e+01 6.4204793854865159e+00 1 0 0 +874 1 3 -1.0500000000000000e+00 -1.2278455708027948e+01 1.3127090128534629e+01 8.0423600282608092e+00 1 0 0 +875 1 3 -1.0500000000000000e+00 -1.2654022792530149e+01 1.0342451017430680e+01 8.0433873354140708e+00 1 0 0 +876 1 4 -9.4999999999999996e-01 5.4606516129555338e+00 1.1508831418138509e+01 8.1505740089422005e+00 0 0 0 +877 1 3 -1.0500000000000000e+00 6.8214021263856957e+00 9.5439370900882814e+00 5.9459924821809302e+00 0 0 0 +878 1 3 -1.0500000000000000e+00 -1.2396934274295841e+01 1.1720321812894195e+01 5.9430529111724120e+00 1 0 0 +879 1 3 -1.0500000000000000e+00 -1.1248661882853874e+01 9.3875244774101176e+00 6.1457454060416055e+00 1 0 0 +880 1 5 4.2499999999999999e-01 5.9520270019183457e+00 1.2351632966716323e+01 7.8458925722181974e+00 0 0 0 +881 1 1 1.5750000000000000e+00 -9.1022522694050068e+00 1.0105671937327052e+01 9.1911717971133697e+00 1 0 0 +882 1 2 2.1000000000000001e+00 -4.9171268547512970e+00 1.7841047470065750e+01 -6.4510392901480689e+00 1 0 1 +883 1 2 2.1000000000000001e+00 -4.8959923701017676e+00 1.1832888566849096e+01 -6.4443768802257528e+00 1 0 1 +884 1 3 -1.0500000000000000e+00 -5.1140256929443391e+00 8.9516976983461944e+00 -8.0703328971661552e+00 1 0 1 +885 1 3 -1.0500000000000000e+00 -4.7611158935790332e+00 1.1741352748789584e+01 -8.0690858572863000e+00 1 0 1 +886 1 4 -9.4999999999999996e-01 -7.4031014695429942e+00 1.0536201141233821e+01 -8.2052670157866192e+00 1 0 1 +887 1 3 -1.0500000000000000e+00 -8.7563700953138284e+00 1.2542080122456209e+01 -5.9685733144865303e+00 1 0 1 +888 1 3 -1.0500000000000000e+00 -4.9989086718483486e+00 1.0357894164171565e+01 -5.9658434396227058e+00 1 0 1 +889 1 3 -1.0500000000000000e+00 -6.1685664173196209e+00 1.2671741253418649e+01 -6.1589982801092855e+00 1 0 1 +890 1 5 4.2499999999999999e-01 -7.9105023111370452e+00 9.6488375017018981e+00 -8.1258036226931782e+00 1 0 1 +891 1 1 1.5750000000000000e+00 -6.4909187507470039e+00 1.4588094770216596e+01 9.1904821639654593e+00 1 0 0 +892 1 2 2.1000000000000001e+00 -7.5274133357120867e+00 1.3359115093276227e+01 -6.4525623984732556e+00 1 0 1 +893 1 2 2.1000000000000001e+00 -7.4449118405276966e+00 1.6313213297232334e+01 -6.4426204675256908e+00 1 0 1 +894 1 3 -1.0500000000000000e+00 -7.6696949923829481e+00 1.3431602517557881e+01 -8.0707858532040149e+00 1 0 1 +895 1 3 -1.0500000000000000e+00 -7.3118524352561227e+00 1.6222378966293132e+01 -8.0677887694319370e+00 1 0 1 +896 1 4 -9.4999999999999996e-01 -4.7956857566450255e+00 1.5016770784126745e+01 -8.2123886789056861e+00 1 0 1 +897 1 3 -1.0500000000000000e+00 -6.1446818768254374e+00 1.7022074306365464e+01 -5.9672614593540150e+00 1 0 1 +898 1 3 -1.0500000000000000e+00 -7.5508166104294663e+00 1.4838613411260024e+01 -5.9658055442050921e+00 1 0 1 +899 1 3 -1.0500000000000000e+00 -8.7163205154127610e+00 1.7155802914658064e+01 -6.1591252058023631e+00 1 0 1 +900 1 5 4.2499999999999999e-01 -5.2978316462079613e+00 1.4123863683288381e+01 -8.1629756450535460e+00 1 0 1 +901 1 1 1.5750000000000000e+00 -9.0868230340938076e+00 1.6095014253551401e+01 9.1822429849013574e+00 1 0 0 +902 1 2 2.1000000000000001e+00 -9.8787027837723826e+00 8.7138958525350709e+00 6.4301475131805184e+00 1 0 0 +903 1 2 2.1000000000000001e+00 -9.9024768736753419e+00 1.4734899247776699e+01 6.4178631872384884e+00 1 0 0 +904 1 3 -1.0500000000000000e+00 -9.9011652233354219e+00 -1.8247870435209173e+01 8.0424108766988311e+00 1 1 0 +905 1 3 -1.0500000000000000e+00 -1.0043776915761457e+01 1.4831722487884203e+01 8.0398140567405569e+00 1 0 0 +906 1 4 -9.4999999999999996e-01 -7.4043056347881517e+00 1.6010679322302277e+01 8.1611745788545207e+00 1 0 0 +907 1 3 -1.0500000000000000e+00 -6.0471458374084346e+00 1.4029989212057501e+01 5.9413170765642604e+00 1 0 0 +908 1 3 -1.0500000000000000e+00 -9.7846498498984200e+00 1.6208053963201007e+01 5.9392694119191489e+00 1 0 0 +909 1 3 -1.0500000000000000e+00 -8.6403249745380908e+00 1.3871487788356372e+01 6.1449487540540950e+00 1 0 0 +910 1 5 4.2499999999999999e-01 -6.8988376249556822e+00 1.6876786096086494e+01 7.9560563009973535e+00 1 0 0 +911 1 1 1.5750000000000000e+00 -1.1695984401158782e+01 1.1611080093771111e+01 9.1830980229591539e+00 1 0 0 +912 1 2 2.1000000000000001e+00 -7.2672120871228163e+00 1.3202144841245250e+01 6.4273499963702072e+00 1 0 0 +913 1 2 2.1000000000000001e+00 -7.3526784284462927e+00 1.0245189969725434e+01 6.4204801269076981e+00 1 0 0 +914 1 3 -1.0500000000000000e+00 -7.1184499659398561e+00 1.3127091531922968e+01 8.0423604517473954e+00 1 0 0 +915 1 3 -1.0500000000000000e+00 -7.4940209309196444e+00 1.0342453998833971e+01 8.0433864964999486e+00 1 0 0 +916 1 4 -9.4999999999999996e-01 -1.0019356367224280e+01 1.1508815488031427e+01 8.1505562658575705e+00 1 0 0 +917 1 3 -1.0500000000000000e+00 -8.6585972999644625e+00 9.5439375717253760e+00 5.9459938430820074e+00 1 0 0 +918 1 3 -1.0500000000000000e+00 -7.2369355259295824e+00 1.1720322752988189e+01 5.9430532929288908e+00 1 0 0 +919 1 3 -1.0500000000000000e+00 -6.0886621514313672e+00 9.3875250239704080e+00 6.1457452592640376e+00 1 0 0 +920 1 5 4.2499999999999999e-01 -9.5280164182865796e+00 1.2351589220797447e+01 7.8457453969920330e+00 1 0 0 +921 1 1 1.5750000000000000e+00 -3.9422453188159814e+00 1.0105667828300355e+01 9.1911737165519902e+00 1 0 0 +922 1 2 2.1000000000000001e+00 2.4287304870091653e-01 1.7841047967974742e+01 -6.4510384071405671e+00 1 0 1 +923 1 2 2.1000000000000001e+00 2.6400852999029567e-01 1.1832887919475240e+01 -6.4443752797344844e+00 1 0 1 +924 1 3 -1.0500000000000000e+00 4.5972814395810246e-02 8.9516992498077919e+00 -8.0703328323157866e+00 1 0 1 +925 1 3 -1.0500000000000000e+00 3.9888578426161736e-01 1.1741352265513999e+01 -8.0690851294904178e+00 1 0 1 +926 1 4 -9.4999999999999996e-01 -2.2431065510168366e+00 1.0536198385527367e+01 -8.2052670529389200e+00 1 0 1 +927 1 3 -1.0500000000000000e+00 -3.5963712218379982e+00 1.2542079764502770e+01 -5.9685733883639500e+00 1 0 1 +928 1 3 -1.0500000000000000e+00 1.6109252441288646e-01 1.0357893705855663e+01 -5.9658422206591473e+00 1 0 1 +929 1 3 -1.0500000000000000e+00 -1.0085658483645350e+00 1.2671741202691223e+01 -6.1589984775597637e+00 1 0 1 +930 1 5 4.2499999999999999e-01 -2.7504927541562099e+00 9.6488258793424890e+00 -8.1258123691293633e+00 1 0 1 +931 1 1 1.5750000000000000e+00 -1.3309232188979525e+00 1.4588095893891175e+01 9.1904797506843536e+00 1 0 0 +932 1 2 2.1000000000000001e+00 -2.3674124936914245e+00 1.3359114678315727e+01 -6.4525586625397615e+00 1 0 1 +933 1 2 2.1000000000000001e+00 -2.2849102597287398e+00 1.6313212618002911e+01 -6.4426182312055786e+00 1 0 1 +934 1 3 -1.0500000000000000e+00 -2.5096957885477966e+00 1.3431603349797285e+01 -8.0707836295998145e+00 1 0 1 +935 1 3 -1.0500000000000000e+00 -2.1518542688849074e+00 1.6222378039370074e+01 -8.0677883268859674e+00 1 0 1 +936 1 4 -9.4999999999999996e-01 3.6431665809300107e-01 1.5016774630679432e+01 -8.2123851096188254e+00 1 0 1 +937 1 3 -1.0500000000000000e+00 -9.8468184339734677e-01 1.7022074639986631e+01 -5.9672613095463261e+00 1 0 1 +938 1 3 -1.0500000000000000e+00 -2.3908178224096579e+00 1.4838613289135022e+01 -5.9658039222983188e+00 1 0 1 +939 1 3 -1.0500000000000000e+00 -3.5563208741252010e+00 1.7155801854759414e+01 -6.1591246855761259e+00 1 0 1 +940 1 5 4.2499999999999999e-01 -1.3782250612428726e-01 1.4123865917479133e+01 -8.1629431369693215e+00 1 0 1 +941 1 1 1.5750000000000000e+00 -3.9268157759266771e+00 1.6095012724916028e+01 9.1822436797194200e+00 1 0 0 +942 1 2 2.1000000000000001e+00 -4.7187010649966918e+00 8.7138966303192227e+00 6.4301486173009756e+00 1 0 0 +943 1 2 2.1000000000000001e+00 -4.7424751888790908e+00 1.4734897540435224e+01 6.4178617064972627e+00 1 0 0 +944 1 3 -1.0500000000000000e+00 -4.7411704061541240e+00 -1.8247870107983218e+01 8.0424119387507034e+00 1 1 0 +945 1 3 -1.0500000000000000e+00 -4.8837751081817249e+00 1.4831717198664347e+01 8.0398140198898709e+00 1 0 0 +946 1 4 -9.4999999999999996e-01 -2.2443106077551036e+00 1.6010676599563677e+01 8.1611712410744204e+00 1 0 0 +947 1 3 -1.0500000000000000e+00 -8.8714392269505638e-01 1.4029986117459970e+01 5.9413195108517503e+00 1 0 0 +948 1 3 -1.0500000000000000e+00 -4.6246542078131423e+00 1.6208054413426698e+01 5.9392706023964301e+00 1 0 0 +949 1 3 -1.0500000000000000e+00 -3.4803231677288631e+00 1.3871492139999791e+01 6.1449411491242145e+00 1 0 0 +950 1 5 4.2499999999999999e-01 -1.7388485703866507e+00 1.6876778888613327e+01 7.9560207849164257e+00 1 0 0 +951 1 1 1.5750000000000000e+00 -6.5359822470323747e+00 1.1611079240539500e+01 9.1831013402490420e+00 1 0 0 +952 1 2 2.1000000000000001e+00 -2.1072156908568047e+00 1.3202143668003163e+01 6.4273465538995538e+00 1 0 0 +953 1 2 2.1000000000000001e+00 -2.1926794612378622e+00 1.0245189206217407e+01 6.4204792555846968e+00 1 0 0 +954 1 3 -1.0500000000000000e+00 -1.9584557511094491e+00 1.3127090075106995e+01 8.0423599514750457e+00 1 0 0 +955 1 3 -1.0500000000000000e+00 -2.3340228200333950e+00 1.0342451049403081e+01 8.0433872256329835e+00 1 0 0 +956 1 4 -9.4999999999999996e-01 -4.8593482515710296e+00 1.1508831566290684e+01 8.1505740745330648e+00 1 0 0 +957 1 3 -1.0500000000000000e+00 -3.4985978518424012e+00 9.5439371347438389e+00 5.9459924245392628e+00 1 0 0 +958 1 3 -1.0500000000000000e+00 -2.0769343959931366e+00 1.1720321778685392e+01 5.9430528213871074e+00 1 0 0 +959 1 3 -1.0500000000000000e+00 -9.2866190708267027e-01 9.3875244986496469e+00 6.1457453653597227e+00 1 0 0 +960 1 5 4.2499999999999999e-01 -4.3679729783994290e+00 1.2351633194426945e+01 7.8458931360688702e+00 1 0 0 +961 1 1 1.5750000000000000e+00 1.0442632114566610e+00 -1.6791831350068186e+01 9.1898085308544850e+00 0 1 0 +962 1 2 2.1000000000000001e+00 5.2332756246874581e+00 -9.0514739316669424e+00 -6.4535078618394257e+00 0 1 1 +963 1 2 2.1000000000000001e+00 5.2539784539797907e+00 -1.5065512241273632e+01 -6.4432670504981342e+00 0 1 1 +964 1 3 -1.0500000000000000e+00 5.0336324263728454e+00 -1.7950429729470983e+01 -8.0701256239230403e+00 0 1 1 +965 1 3 -1.0500000000000000e+00 5.3891510369380899e+00 -1.5156434664324332e+01 -8.0701490368479547e+00 0 1 1 +966 1 4 -9.4999999999999996e-01 2.7463323553474019e+00 -1.6360952087129224e+01 -8.2013191299922568e+00 0 1 1 +967 1 3 -1.0500000000000000e+00 1.3930900751266524e+00 -1.4353420741260187e+01 -5.9691417472706023e+00 0 1 1 +968 1 3 -1.0500000000000000e+00 5.1535114536855922e+00 -1.6541895070175961e+01 -5.9679883174098816e+00 0 1 1 +969 1 3 -1.0500000000000000e+00 3.9803309181651265e+00 -1.4226791848196795e+01 -6.1613348201984870e+00 0 1 1 +970 1 5 4.2499999999999999e-01 2.2398605848769844e+00 -1.7247692988104017e+01 -8.1060357556420737e+00 0 1 1 +971 1 1 1.5750000000000000e+00 3.6542460063852165e+00 -1.2305852659793413e+01 9.1862238342266416e+00 0 1 0 +972 1 2 2.1000000000000001e+00 2.6218625651553094e+00 -1.3536712352721191e+01 -6.4515008211632647e+00 0 1 1 +973 1 2 2.1000000000000001e+00 2.7050075157658249e+00 -1.0581602843354904e+01 -6.4453762501346734e+00 0 1 1 +974 1 3 -1.0500000000000000e+00 2.4778384172838965e+00 -1.3463848700002110e+01 -8.0713144043449354e+00 0 1 1 +975 1 3 -1.0500000000000000e+00 2.8361124137645710e+00 -1.0673192059270319e+01 -8.0730494255231697e+00 0 1 1 +976 1 4 -9.4999999999999996e-01 5.3488014838601234e+00 -1.1879680284120909e+01 -8.2120386944811870e+00 0 1 1 +977 1 3 -1.0500000000000000e+00 4.0052305085030575e+00 -9.8705999028378688e+00 -5.9742882996306417e+00 0 1 1 +978 1 3 -1.0500000000000000e+00 2.6013546709879698e+00 -1.2055682201549553e+01 -5.9686014846771283e+00 0 1 1 +979 1 3 -1.0500000000000000e+00 1.4333416810233857e+00 -9.7384021753590471e+00 -6.1636619641496271e+00 0 1 1 +980 1 5 4.2499999999999999e-01 4.8470559660982069e+00 -1.2770804911311922e+01 -8.1379363666510720e+00 0 1 1 +981 1 1 1.5750000000000000e+00 1.0597359736602527e+00 -1.0799517092550143e+01 9.1798571706247145e+00 0 1 0 +982 1 2 2.1000000000000001e+00 2.7547521540928877e-01 -1.8174880417575832e+01 6.4260694941734045e+00 0 1 0 +983 1 2 2.1000000000000001e+00 2.5313879030717779e-01 -1.2164481905755601e+01 6.4146168865788979e+00 0 1 0 +984 1 3 -1.0500000000000000e+00 4.7042668219783046e-01 -9.2817688918991870e+00 8.0435398353235712e+00 0 1 0 +985 1 3 -1.0500000000000000e+00 1.1588390488919487e-01 -1.2073117454665041e+01 8.0391531574634278e+00 0 1 0 +986 1 4 -9.4999999999999996e-01 2.7576312038366293e+00 -1.0869431055520916e+01 8.1782761503763552e+00 0 1 0 +987 1 3 -1.0500000000000000e+00 4.1081156967106267e+00 -1.2866277587844241e+01 5.9401723775815451e+00 0 1 0 +988 1 3 -1.0500000000000000e+00 3.6912101592342594e-01 -1.0690470423871826e+01 5.9399251871982823e+00 0 1 0 +989 1 3 -1.0500000000000000e+00 1.5178703168576391e+00 -1.3018430892195653e+01 6.1318438050016901e+00 0 1 0 +990 1 5 4.2499999999999999e-01 3.2639937638696352e+00 -9.9843279881447238e+00 8.0788664678259536e+00 0 1 0 +991 1 1 1.5750000000000000e+00 -1.5505507592950600e+00 -1.5284917822509893e+01 9.1845893612909535e+00 0 1 0 +992 1 2 2.1000000000000001e+00 2.8856017226586292e+00 -1.3692091836571246e+01 6.4240481700734300e+00 0 1 0 +993 1 2 2.1000000000000001e+00 2.8014391752319749e+00 -1.6645598227279866e+01 6.4177925550469812e+00 0 1 0 +994 1 3 -1.0500000000000000e+00 3.0242770280258355e+00 -1.3762431328686965e+01 8.0418182262626985e+00 0 1 0 +995 1 3 -1.0500000000000000e+00 2.6616965304781921e+00 -1.6551127271723502e+01 8.0407825558578239e+00 0 1 0 +996 1 4 -9.4999999999999996e-01 1.3938945042955808e-01 -1.5364417341877932e+01 8.1746490800763780e+00 0 1 0 +997 1 3 -1.0500000000000000e+00 1.4943750794945103e+00 -1.7346654576495691e+01 5.9412658090625072e+00 0 1 0 +998 1 3 -1.0500000000000000e+00 2.9200312523947822e+00 -1.5172041101286172e+01 5.9399348122915292e+00 0 1 0 +999 1 3 -1.0500000000000000e+00 4.0632899091081534e+00 -1.7504603998332225e+01 6.1389449897812334e+00 0 1 0 +1000 1 5 4.2499999999999999e-01 6.4542418632720633e-01 -1.4487315856426310e+01 8.0241338462314644e+00 0 1 0 +1001 1 1 1.5750000000000000e+00 6.2042705304930799e+00 -1.6791833665711170e+01 9.1898107769316084e+00 0 1 0 +1002 1 2 2.1000000000000001e+00 -1.0246723153348846e+01 -9.0514740460000311e+00 -6.4535070277553324e+00 1 1 1 +1003 1 2 2.1000000000000001e+00 -1.0226021451768954e+01 -1.5065512319265142e+01 -6.4432655393105795e+00 1 1 1 +1004 1 3 -1.0500000000000000e+00 -1.0446369316180249e+01 -1.7950427634301246e+01 -8.0701255802333218e+00 1 1 1 +1005 1 3 -1.0500000000000000e+00 -1.0090848593079510e+01 -1.5156434727239374e+01 -8.0701482898842940e+00 1 1 1 +1006 1 4 -9.4999999999999996e-01 7.9063276726938554e+00 -1.6360953310361893e+01 -8.2013177428168405e+00 0 1 1 +1007 1 3 -1.0500000000000000e+00 6.5530892959751270e+00 -1.4353421384899608e+01 -5.9691407103781886e+00 0 1 1 +1008 1 3 -1.0500000000000000e+00 -1.0326488832838789e+01 -1.6541894355493234e+01 -5.9679869266337633e+00 1 1 1 +1009 1 3 -1.0500000000000000e+00 9.1403313167124836e+00 -1.4226789995257827e+01 -6.1613357642666884e+00 0 1 1 +1010 1 5 4.2499999999999999e-01 7.3998732609111038e+00 -1.7247703280860765e+01 -8.1060327666259262e+00 0 1 1 +1011 1 1 1.5750000000000000e+00 -1.1825758173391559e+01 -1.2305851013344945e+01 9.1862210610239927e+00 1 1 0 +1012 1 2 2.1000000000000001e+00 7.7818622374632440e+00 -1.3536712036378034e+01 -6.4514974565090304e+00 0 1 1 +1013 1 2 2.1000000000000001e+00 7.8650085976251844e+00 -1.0581602546041829e+01 -6.4453726535568485e+00 0 1 1 +1014 1 3 -1.0500000000000000e+00 7.6378350005584572e+00 -1.3463847684310938e+01 -8.0713124910916587e+00 0 1 1 +1015 1 3 -1.0500000000000000e+00 7.9961102824808421e+00 -1.0673192048149209e+01 -8.0730469750415832e+00 0 1 1 +1016 1 4 -9.4999999999999996e-01 -1.0131194360579821e+01 -1.1879674989582783e+01 -8.2120342872500451e+00 1 1 1 +1017 1 3 -1.0500000000000000e+00 9.1652303349074202e+00 -9.8705987111370366e+00 -5.9742870591774047e+00 0 1 1 +1018 1 3 -1.0500000000000000e+00 7.7613520405943426e+00 -1.2055681364068912e+01 -5.9685995411583477e+00 0 1 1 +1019 1 3 -1.0500000000000000e+00 6.5933414576668916e+00 -9.7384004619369851e+00 -6.1636616292495159e+00 0 1 1 +1020 1 5 4.2499999999999999e-01 1.0007068462980300e+01 -1.2770800591903512e+01 -8.1378946938960510e+00 0 1 1 +1021 1 1 1.5750000000000000e+00 6.2197443454886638e+00 -1.0799519393370394e+01 9.1798595477187632e+00 0 1 0 +1022 1 2 2.1000000000000001e+00 5.4354752041455434e+00 -1.8174880408240593e+01 6.4260715102151700e+00 0 1 0 +1023 1 2 2.1000000000000001e+00 5.4131406715074082e+00 -1.2164482842689020e+01 6.4146205492679158e+00 0 1 0 +1024 1 3 -1.0500000000000000e+00 5.6304239880444911e+00 -9.2817681435941299e+00 8.0435410816721387e+00 0 1 0 +1025 1 3 -1.0500000000000000e+00 5.2758822532869889e+00 -1.2073118962568111e+01 8.0391557893257684e+00 0 1 0 +1026 1 4 -9.4999999999999996e-01 -1.2722372341245990e+01 -1.0869436002872895e+01 8.1782703654586868e+00 1 1 0 +1027 1 3 -1.0500000000000000e+00 -1.1371883754989966e+01 -1.2866279020237982e+01 5.9401718706365205e+00 1 1 0 +1028 1 3 -1.0500000000000000e+00 5.5291186732541746e+00 -1.0690471025227311e+01 5.9399276524057605e+00 0 1 0 +1029 1 3 -1.0500000000000000e+00 6.6778703001882675e+00 -1.3018430364131007e+01 6.1318438746138142e+00 0 1 0 +1030 1 5 4.2499999999999999e-01 -1.2216015173079230e+01 -9.9843354407856104e+00 8.0788155606797929e+00 1 1 0 +1031 1 1 1.5750000000000000e+00 3.6094518590851443e+00 -1.5284920811314326e+01 9.1845931712309081e+00 0 1 0 +1032 1 2 2.1000000000000001e+00 -1.2594399274735942e+01 -1.3692092821360468e+01 6.4240466677020915e+00 1 1 0 +1033 1 2 2.1000000000000001e+00 -1.2678561260299871e+01 -1.6645598706406350e+01 6.4177932919645606e+00 1 1 0 +1034 1 3 -1.0500000000000000e+00 -1.2455721801072539e+01 -1.3762432627662784e+01 8.0418184506577752e+00 1 1 0 +1035 1 3 -1.0500000000000000e+00 -1.2818305792613456e+01 -1.6551127151241108e+01 8.0407841274981919e+00 1 1 0 +1036 1 4 -9.4999999999999996e-01 5.2993903528383832e+00 -1.5364409706092212e+01 8.1746586041380667e+00 0 1 0 +1037 1 3 -1.0500000000000000e+00 6.6543746308053890e+00 -1.7346655824744431e+01 5.9412673672388898e+00 0 1 0 +1038 1 3 -1.0500000000000000e+00 -1.2559968533076253e+01 -1.5172042049948024e+01 5.9399350226054093e+00 1 1 0 +1039 1 3 -1.0500000000000000e+00 -1.1416710941546603e+01 -1.7504606408698937e+01 6.1389481182924239e+00 1 1 0 +1040 1 5 4.2499999999999999e-01 5.8054463727137708e+00 -1.4487310950608180e+01 8.0241970113694734e+00 0 1 0 +1041 1 1 1.5750000000000000e+00 -9.2757368802711397e+00 -1.6791831312125804e+01 9.1898085214124201e+00 1 1 0 +1042 1 2 2.1000000000000001e+00 -5.0867242918634785e+00 -9.0514738933585956e+00 -6.4535079288448767e+00 1 1 1 +1043 1 2 2.1000000000000001e+00 -5.0660217385828563e+00 -1.5065512208376937e+01 -6.4432670957317386e+00 1 1 1 +1044 1 3 -1.0500000000000000e+00 -5.2863676674946634e+00 -1.7950429637468549e+01 -8.0701255205587117e+00 1 1 1 +1045 1 3 -1.0500000000000000e+00 -4.9308491266008145e+00 -1.5156434664324657e+01 -8.0701490519116614e+00 1 1 1 +1046 1 4 -9.4999999999999996e-01 -7.5736677633861591e+00 -1.6360952066572519e+01 -8.2013191384030613e+00 1 1 1 +1047 1 3 -1.0500000000000000e+00 -8.9269100561009846e+00 -1.4353420656445872e+01 -5.9691416253352259e+00 1 1 1 +1048 1 3 -1.0500000000000000e+00 -5.1664885049194771e+00 -1.6541894932419183e+01 -5.9679882494046881e+00 1 1 1 +1049 1 3 -1.0500000000000000e+00 -6.3396692049871675e+00 -1.4226791874467263e+01 -6.1613347348097225e+00 1 1 1 +1050 1 5 4.2499999999999999e-01 -8.0801393836947337e+00 -1.7247693032893874e+01 -8.1060356073472999e+00 1 1 1 +1051 1 1 1.5750000000000000e+00 -6.6657540143420526e+00 -1.2305852628791156e+01 9.1862238917922170e+00 1 1 0 +1052 1 2 2.1000000000000001e+00 -7.6981374420465833e+00 -1.3536712270809378e+01 -6.4515007035737275e+00 1 1 1 +1053 1 2 2.1000000000000001e+00 -7.6149924347722786e+00 -1.0581602797121846e+01 -6.4453761675984040e+00 1 1 1 +1054 1 3 -1.0500000000000000e+00 -7.8421616332788391e+00 -1.3463848622759457e+01 -8.0713143081199625e+00 1 1 1 +1055 1 3 -1.0500000000000000e+00 -7.4838876367404339e+00 -1.0673192057197465e+01 -8.0730493138908717e+00 1 1 1 +1056 1 4 -9.4999999999999996e-01 -4.9711985836524004e+00 -1.1879680202337514e+01 -8.2120386908272796e+00 1 1 1 +1057 1 3 -1.0500000000000000e+00 -6.3147695496300109e+00 -9.8705998744487662e+00 -5.9742882766572789e+00 1 1 1 +1058 1 3 -1.0500000000000000e+00 -7.7186452703950819e+00 -1.2055682094751855e+01 -5.9686013346182278e+00 1 1 1 +1059 1 3 -1.0500000000000000e+00 -8.8866584515424485e+00 -9.7384020743383637e+00 -6.1636619082963078e+00 1 1 1 +1060 1 5 4.2499999999999999e-01 -5.4729440647275451e+00 -1.2770804915611262e+01 -8.1379363568309451e+00 1 1 1 +1061 1 1 1.5750000000000000e+00 -9.2602640877795199e+00 -1.0799517176694982e+01 9.1798571208052735e+00 1 1 0 +1062 1 2 2.1000000000000001e+00 -1.0044524713078076e+01 -1.8174880193011337e+01 6.4260695419215921e+00 1 1 0 +1063 1 2 2.1000000000000001e+00 -1.0066861221058145e+01 -1.2164481724822735e+01 6.4146168549170373e+00 1 1 0 +1064 1 3 -1.0500000000000000e+00 -9.8495732828997546e+00 -9.2817689220646518e+00 8.0435397632564438e+00 1 1 0 +1065 1 3 -1.0500000000000000e+00 -1.0204116103164814e+01 -1.2073117464907558e+01 8.0391531408971488e+00 1 1 0 +1066 1 4 -9.4999999999999996e-01 -7.5623686418675682e+00 -1.0869431094368181e+01 8.1782761860883042e+00 1 1 0 +1067 1 3 -1.0500000000000000e+00 -6.2118841789880861e+00 -1.2866277652133158e+01 5.9401725369470881e+00 1 1 0 +1068 1 3 -1.0500000000000000e+00 -9.9508791048297542e+00 -1.0690470583179597e+01 5.9399251778380329e+00 1 1 0 +1069 1 3 -1.0500000000000000e+00 -8.8021295766293708e+00 -1.3018430787892997e+01 6.1318438476452890e+00 1 1 0 +1070 1 5 4.2499999999999999e-01 -7.0560061563137122e+00 -9.9843279559767648e+00 8.0788664705222608e+00 1 1 0 +1071 1 1 1.5750000000000000e+00 -1.1870550761218473e+01 -1.5284917974575785e+01 9.1845895039346317e+00 1 1 0 +1072 1 2 2.1000000000000001e+00 -7.4343981755962751e+00 -1.3692091735606553e+01 6.4240482773020471e+00 1 1 0 +1073 1 2 2.1000000000000001e+00 -7.5185607242181973e+00 -1.6645598273036587e+01 6.4177925530853166e+00 1 1 0 +1074 1 3 -1.0500000000000000e+00 -7.2957230388288208e+00 -1.3762431340306287e+01 8.0418183320068835e+00 1 1 0 +1075 1 3 -1.0500000000000000e+00 -7.6583035003210718e+00 -1.6551127323541010e+01 8.0407826229132695e+00 1 1 0 +1076 1 4 -9.4999999999999996e-01 -1.0180610586208212e+01 -1.5364417384321900e+01 8.1746490481746115e+00 1 1 0 +1077 1 3 -1.0500000000000000e+00 -8.8256252195917320e+00 -1.7346654583777614e+01 5.9412658704009651e+00 1 1 0 +1078 1 3 -1.0500000000000000e+00 -7.3999688228516058e+00 -1.5172041164133208e+01 5.9399349343806769e+00 1 1 0 +1079 1 3 -1.0500000000000000e+00 -6.2567102668092964e+00 -1.7504603915417274e+01 6.1389450484259154e+00 1 1 0 +1080 1 5 4.2499999999999999e-01 -9.6745758957464112e+00 -1.4487315838688451e+01 8.0241337136918531e+00 1 1 0 +1081 1 1 1.5750000000000000e+00 -4.1157294011092533e+00 -1.6791833677670979e+01 9.1898107714971999e+00 1 1 0 +1082 1 2 2.1000000000000001e+00 7.3276801386883861e-02 -9.0514739966231161e+00 -6.4535070951812132e+00 1 1 1 +1083 1 2 2.1000000000000001e+00 9.3978518195260818e-02 -1.5065512301167958e+01 -6.4432655624078921e+00 1 1 1 +1084 1 3 -1.0500000000000000e+00 -1.2636923879036033e-01 -1.7950427672442249e+01 -8.0701255272716086e+00 1 1 1 +1085 1 3 -1.0500000000000000e+00 2.2915139223978720e-01 -1.5156434779707133e+01 -8.0701483056375984e+00 1 1 1 +1086 1 4 -9.4999999999999996e-01 -2.4136723134015430e+00 -1.6360953293769722e+01 -8.2013177162726301e+00 1 1 1 +1087 1 3 -1.0500000000000000e+00 -3.7669107617814612e+00 -1.4353421331342393e+01 -5.9691408337740679e+00 1 1 1 +1088 1 3 -1.0500000000000000e+00 -6.4888679164187835e-03 -1.6541894280359298e+01 -5.9679869165567920e+00 1 1 1 +1089 1 3 -1.0500000000000000e+00 -1.1796686825562102e+00 -1.4226789962402155e+01 -6.1613358338228270e+00 1 1 1 +1090 1 5 4.2499999999999999e-01 -2.9201267468233087e+00 -1.7247703267880009e+01 -8.1060328316318913e+00 1 1 1 +1091 1 1 1.5750000000000000e+00 -1.5057582182878946e+00 -1.2305850947566583e+01 9.1862208461329544e+00 1 1 0 +1092 1 2 2.1000000000000001e+00 -2.5381376770568629e+00 -1.3536711970044786e+01 -6.4514974983938229e+00 1 1 1 +1093 1 2 2.1000000000000001e+00 -2.4549913740186495e+00 -1.0581602623258977e+01 -6.4453726697391627e+00 1 1 1 +1094 1 3 -1.0500000000000000e+00 -2.6821650015510015e+00 -1.3463847532171535e+01 -8.0713125459029342e+00 1 1 1 +1095 1 3 -1.0500000000000000e+00 -2.3238896220346552e+00 -1.0673192119220911e+01 -8.0730469743672906e+00 1 1 1 +1096 1 4 -9.4999999999999996e-01 1.8880566139984900e-01 -1.1879675059795796e+01 -8.2120343889703236e+00 1 1 1 +1097 1 3 -1.0500000000000000e+00 -1.1547696288716924e+00 -9.8705987203270222e+00 -5.9742870456740711e+00 1 1 1 +1098 1 3 -1.0500000000000000e+00 -2.5586479342643020e+00 -1.2055681307294101e+01 -5.9685994952610493e+00 1 1 1 +1099 1 3 -1.0500000000000000e+00 -3.7266585488420558e+00 -9.7384005388603700e+00 -6.1636617121264745e+00 1 1 1 +1100 1 5 4.2499999999999999e-01 -3.1293160687794419e-01 -1.2770800602590427e+01 -8.1378946790470899e+00 1 1 1 +1101 1 1 1.5750000000000000e+00 -4.1002557112339479e+00 -1.0799519459514627e+01 9.1798595531918181e+00 1 1 0 +1102 1 2 2.1000000000000001e+00 -4.8845249346372963e+00 -1.8174880429742991e+01 6.4260714660668050e+00 1 1 0 +1103 1 2 2.1000000000000001e+00 -4.9068593917684646e+00 -1.2164482818261964e+01 6.4146205866117363e+00 1 1 0 +1104 1 3 -1.0500000000000000e+00 -4.6895759605987308e+00 -9.2817681161453276e+00 8.0435410712662190e+00 1 1 0 +1105 1 3 -1.0500000000000000e+00 -5.0441175576729034e+00 -1.2073118952790347e+01 8.0391558191261261e+00 1 1 0 +1106 1 4 -9.4999999999999996e-01 -2.4023722239386895e+00 -1.0869436022362132e+01 8.1782703142905220e+00 1 1 0 +1107 1 3 -1.0500000000000000e+00 -1.0518838150844267e+00 -1.2866278884232802e+01 5.9401718338514122e+00 1 1 0 +1108 1 3 -1.0500000000000000e+00 -4.7908813223887012e+00 -1.0690471007228307e+01 5.9399276546946282e+00 1 1 0 +1109 1 3 -1.0500000000000000e+00 -3.6421296011832798e+00 -1.3018430483447281e+01 6.1318438086061278e+00 1 1 0 +1110 1 5 4.2499999999999999e-01 -1.8960150166850642e+00 -9.9843355368021030e+00 8.0788157245323404e+00 1 1 0 +1111 1 1 1.5750000000000000e+00 -6.7105480464735088e+00 -1.5284920780995433e+01 9.1845931022869713e+00 1 1 0 +1112 1 2 2.1000000000000001e+00 -2.2743992387799423e+00 -1.3692092993191645e+01 6.4240465507043041e+00 1 1 0 +1113 1 2 2.1000000000000001e+00 -2.3585611253751022e+00 -1.6645598739575476e+01 6.4177932067447436e+00 1 1 0 +1114 1 3 -1.0500000000000000e+00 -2.1357218194123284e+00 -1.3762432706432797e+01 8.0418184034939770e+00 1 1 0 +1115 1 3 -1.0500000000000000e+00 -2.4983058565104477e+00 -1.6551127107648668e+01 8.0407840268320570e+00 1 1 0 +1116 1 4 -9.4999999999999996e-01 -5.0206097730473633e+00 -1.5364409587470032e+01 8.1746586778883383e+00 1 1 0 +1117 1 3 -1.0500000000000000e+00 -3.6656254169705633e+00 -1.7346655873455909e+01 5.9412672633171724e+00 1 1 0 +1118 1 3 -1.0500000000000000e+00 -2.2399684459328135e+00 -1.5172042049284187e+01 5.9399349301513809e+00 1 1 0 +1119 1 3 -1.0500000000000000e+00 -1.0967109954839920e+00 -1.7504606501402971e+01 6.1389481422112020e+00 1 1 0 +1120 1 5 4.2499999999999999e-01 -4.5145536722770618e+00 -1.4487310886139630e+01 8.0241971313508245e+00 1 1 0 +1121 1 1 1.5750000000000000e+00 1.1015824608214189e+00 -7.8211831095359372e+00 9.1875061022830238e+00 0 1 0 +1122 1 2 2.1000000000000001e+00 5.2936746325908643e+00 -8.4799847590794286e-02 -6.4509125189695187e+00 0 1 1 +1123 1 2 2.1000000000000001e+00 5.3177620951242091e+00 -6.0968673274809824e+00 -6.4456404427441409e+00 0 1 1 +1124 1 3 -1.0500000000000000e+00 5.0910935469030285e+00 -8.9785797619656442e+00 -8.0737693665945400e+00 0 1 1 +1125 1 3 -1.0500000000000000e+00 5.4502045730762418e+00 -6.1889139035298175e+00 -8.0729056340417351e+00 0 1 1 +1126 1 4 -9.4999999999999996e-01 2.8035007832183751e+00 -7.3943789391372388e+00 -8.2073818644748346e+00 0 1 1 +1127 1 3 -1.0500000000000000e+00 1.4598425104834334e+00 -5.3906202854789136e+00 -5.9727377368561303e+00 0 1 1 +1128 1 3 -1.0500000000000000e+00 5.2095062812533364e+00 -7.5710401150415656e+00 -5.9704882197875353e+00 0 1 1 +1129 1 3 -1.0500000000000000e+00 4.0484397396398908e+00 -5.2497084787801995e+00 -6.1650068702634240e+00 0 1 1 +1130 1 5 4.2499999999999999e-01 2.2978477829132213e+00 -8.2801256423894838e+00 -8.1041913709864826e+00 0 1 1 +1131 1 1 1.5750000000000000e+00 3.7131729244048106e+00 -3.3419269987796998e+00 9.1902779962922487e+00 0 1 0 +1132 1 2 2.1000000000000001e+00 2.6848345532874589e+00 -4.5678847951330201e+00 -6.4527351236606005e+00 0 1 1 +1133 1 2 2.1000000000000001e+00 2.7673070495306860e+00 -1.6134471661957654e+00 -6.4436730408769485e+00 0 1 1 +1134 1 3 -1.0500000000000000e+00 2.5421770632400946e+00 -4.4948732524746937e+00 -8.0726878964976354e+00 0 1 1 +1135 1 3 -1.0500000000000000e+00 2.9030028184381589e+00 -1.7063183689168575e+00 -8.0697019505379295e+00 0 1 1 +1136 1 4 -9.4999999999999996e-01 5.4187399781495422e+00 -2.9112197838295941e+00 -8.2027865190465175e+00 0 1 1 +1137 1 3 -1.0500000000000000e+00 4.0711115185491842e+00 -9.0922469784403503e-01 -5.9691936793185469e+00 0 1 1 +1138 1 3 -1.0500000000000000e+00 2.6564910640164747e+00 -3.0879908743096358e+00 -5.9687540484704833e+00 0 1 1 +1139 1 3 -1.0500000000000000e+00 1.5007277439114972e+00 -7.6391128716378631e-01 -6.1636696730411940e+00 0 1 1 +1140 1 5 4.2499999999999999e-01 4.9049810502204245e+00 -3.7896017133240676e+00 -8.0801840895422021e+00 0 1 1 +1141 1 1 1.5750000000000000e+00 1.1195461568556127e+00 -1.8349730989896607e+00 9.1778447648518622e+00 0 1 0 +1142 1 2 2.1000000000000001e+00 3.3418772623221749e-01 -9.2107192613442752e+00 6.4250032488409836e+00 0 1 0 +1143 1 2 2.1000000000000001e+00 3.1087376727622207e-01 -3.2043623623744502e+00 6.4184917551064515e+00 0 1 0 +1144 1 3 -1.0500000000000000e+00 5.2790340322101059e-01 -3.2222179611793322e-01 8.0497159299825469e+00 0 1 0 +1145 1 3 -1.0500000000000000e+00 1.7797734599654014e-01 -3.1146849720886713e+00 8.0447808218113011e+00 0 1 0 +1146 1 4 -9.4999999999999996e-01 2.8206832520694576e+00 -1.9016858190157464e+00 8.1842289973638032e+00 0 1 0 +1147 1 3 -1.0500000000000000e+00 4.1659228951121268e+00 -3.9052783763117720e+00 5.9457143316954149e+00 0 1 0 +1148 1 3 -1.0500000000000000e+00 4.2461854973715063e-01 -1.7291946873897466e+00 5.9465319770203600e+00 0 1 0 +1149 1 3 -1.0500000000000000e+00 1.5769204510664299e+00 -4.0542195914253902e+00 6.1311301545285115e+00 0 1 0 +1150 1 5 4.2499999999999999e-01 3.3283926713460197e+00 -1.0149824837214574e+00 8.0966810370345641e+00 0 1 0 +1151 1 1 1.5750000000000000e+00 -1.4933374110761299e+00 -6.3169695364932856e+00 9.1776214530387961e+00 0 1 0 +1152 1 2 2.1000000000000001e+00 2.9415030045831241e+00 -4.7304496461315484e+00 6.4255708412573131e+00 0 1 0 +1153 1 2 2.1000000000000001e+00 2.8629792161431595e+00 -7.6841536215653417e+00 6.4153415021124189e+00 0 1 0 +1154 1 3 -1.0500000000000000e+00 3.0784038276487777e+00 -4.8030780368147798e+00 8.0448751011983077e+00 0 1 0 +1155 1 3 -1.0500000000000000e+00 2.7276184084435329e+00 -7.5927277967488962e+00 8.0405678249882158e+00 0 1 0 +1156 1 4 -9.4999999999999996e-01 2.0955934955568978e-01 -6.3839685025088997e+00 8.1820716936116824e+00 0 1 0 +1157 1 3 -1.0500000000000000e+00 1.5580659460531994e+00 -8.3863297106319088e+00 5.9427029281397807e+00 0 1 0 +1158 1 3 -1.0500000000000000e+00 2.9770887460376301e+00 -6.2098967842807333e+00 5.9406501514999093e+00 0 1 0 +1159 1 3 -1.0500000000000000e+00 4.1289265492085221e+00 -8.5345614681068032e+00 6.1300855760690283e+00 0 1 0 +1160 1 5 4.2499999999999999e-01 7.1555263464406238e-01 -5.4964688808013538e+00 8.0942624119313820e+00 0 1 0 +1161 1 1 1.5750000000000000e+00 6.2615891444933247e+00 -7.8211859845168679e+00 9.1875073211238139e+00 0 1 0 +1162 1 2 2.1000000000000001e+00 -1.0186325127172026e+01 -8.4800075241211914e-02 -6.4509113418482755e+00 1 1 1 +1163 1 2 2.1000000000000001e+00 -1.0162237068800831e+01 -6.0968677335338661e+00 -6.4456400242172647e+00 1 1 1 +1164 1 3 -1.0500000000000000e+00 -1.0388907573503941e+01 -8.9785792442938828e+00 -8.0737691389315334e+00 1 1 1 +1165 1 3 -1.0500000000000000e+00 -1.0029794597688529e+01 -6.1889140820372184e+00 -8.0729060411461457e+00 1 1 1 +1166 1 4 -9.4999999999999996e-01 7.9634991109465503e+00 -7.3943767784022150e+00 -8.2073775831115654e+00 0 1 1 +1167 1 3 -1.0500000000000000e+00 6.6198418888646451e+00 -5.3906211267839588e+00 -5.9727366448158667e+00 0 1 1 +1168 1 3 -1.0500000000000000e+00 -1.0270492275886063e+01 -7.5710401650606478e+00 -5.9704876683605912e+00 1 1 1 +1169 1 3 -1.0500000000000000e+00 9.2084397872017583e+00 -5.2497087340039066e+00 -6.1650078397054191e+00 0 1 1 +1170 1 5 4.2499999999999999e-01 7.4578649361207852e+00 -8.2801310121568470e+00 -8.1041641354956884e+00 0 1 1 +1171 1 1 1.5750000000000000e+00 -1.1766831568063315e+01 -3.3419273446205384e+00 9.1902759023325977e+00 1 1 0 +1172 1 2 2.1000000000000001e+00 7.8448352935974413e+00 -4.5678852641334586e+00 -6.4527329721478406e+00 0 1 1 +1173 1 2 2.1000000000000001e+00 7.9273082512353810e+00 -1.6134477902736428e+00 -6.4436705389829019e+00 0 1 1 +1174 1 3 -1.0500000000000000e+00 7.7021737486516884e+00 -4.4948734020144130e+00 -8.0726866210873371e+00 0 1 1 +1175 1 3 -1.0500000000000000e+00 8.0630012098010724e+00 -1.7063190095604703e+00 -8.0697003070482474e+00 0 1 1 +1176 1 4 -9.4999999999999996e-01 -1.0061256666888218e+01 -2.9112186162970488e+00 -8.2027862521661596e+00 1 1 1 +1177 1 3 -1.0500000000000000e+00 9.2311114159812142e+00 -9.0922442160727712e-01 -5.9691926853462611e+00 0 1 1 +1178 1 3 -1.0500000000000000e+00 7.8164888320353079e+00 -3.0879911253937475e+00 -5.9687527762404899e+00 0 1 1 +1179 1 3 -1.0500000000000000e+00 6.6607275822481995e+00 -7.6391118544651349e-01 -6.1636692603452437e+00 0 1 1 +1180 1 5 4.2499999999999999e-01 1.0064991039374874e+01 -3.7896022090646344e+00 -8.0801688083303578e+00 0 1 1 +1181 1 1 1.5750000000000000e+00 6.2795549257811416e+00 -1.8349745187085702e+00 9.1778458301603543e+00 0 1 0 +1182 1 2 2.1000000000000001e+00 5.4941882031935538e+00 -9.2107196566882710e+00 6.4250058022598466e+00 0 1 0 +1183 1 2 2.1000000000000001e+00 5.4708752374262524e+00 -3.2043623791879874e+00 6.4184941869678873e+00 0 1 0 +1184 1 3 -1.0500000000000000e+00 5.6879002394524996e+00 -3.2222017398745351e-01 8.0497168606832901e+00 0 1 0 +1185 1 3 -1.0500000000000000e+00 5.3379757488899280e+00 -3.1146843774704323e+00 8.0447821497209162e+00 0 1 0 +1186 1 4 -9.4999999999999996e-01 -1.2659319544680235e+01 -1.9016868708743111e+00 8.1842259782179809e+00 1 1 0 +1187 1 3 -1.0500000000000000e+00 -1.1314076944108971e+01 -3.9052787781475580e+00 5.9457133911120792e+00 1 1 0 +1188 1 3 -1.0500000000000000e+00 5.5846160222444858e+00 -1.7291943338414377e+00 5.9465332871130734e+00 0 1 0 +1189 1 3 -1.0500000000000000e+00 6.7369197220127148e+00 -4.0542200495218736e+00 6.1311308739310242e+00 0 1 0 +1190 1 5 4.2499999999999999e-01 -1.2151614396159513e+01 -1.0149831975055328e+00 8.0966579883684311e+00 1 1 0 +1191 1 1 1.5750000000000000e+00 3.6666682047781745e+00 -6.3169724146187232e+00 9.1776246950578582e+00 0 1 0 +1192 1 2 2.1000000000000001e+00 -1.2538497140327129e+01 -4.7304498104514927e+00 6.4255688762431085e+00 1 1 0 +1193 1 2 2.1000000000000001e+00 -1.2617021251765532e+01 -7.6841529019756756e+00 6.4153401169994932e+00 1 1 0 +1194 1 3 -1.0500000000000000e+00 -1.2401595570125235e+01 -4.8030791608605909e+00 8.0448746992934019e+00 1 1 0 +1195 1 3 -1.0500000000000000e+00 -1.2752383225248513e+01 -7.5927267115433068e+00 8.0405676137803326e+00 1 1 0 +1196 1 4 -9.4999999999999996e-01 5.3695568125539612e+00 -6.3839691583703839e+00 8.1820733757662722e+00 0 1 0 +1197 1 3 -1.0500000000000000e+00 6.7180651265665112e+00 -8.3863303864656320e+00 5.9427036791502150e+00 0 1 0 +1198 1 3 -1.0500000000000000e+00 -1.2502911834435501e+01 -6.2098968206781429e+00 5.9406487849178440e+00 1 1 0 +1199 1 3 -1.0500000000000000e+00 -1.1351074041553073e+01 -8.5345624235738011e+00 6.1300873293966873e+00 1 1 0 +1200 1 5 4.2499999999999999e-01 5.8755672283030478e+00 -5.4964787867330820e+00 8.0942678645552562e+00 0 1 0 +1201 1 1 1.5750000000000000e+00 -9.2184175502962376e+00 -7.8211832013798652e+00 9.1875062239121803e+00 1 1 0 +1202 1 2 2.1000000000000001e+00 -5.0263253488287951e+00 -8.4799975758681256e-02 -6.4509125447753801e+00 1 1 1 +1203 1 2 2.1000000000000001e+00 -5.0022378764174196e+00 -6.0968674020146665e+00 -6.4456404211126230e+00 1 1 1 +1204 1 3 -1.0500000000000000e+00 -5.2289064605794637e+00 -8.9785798174304059e+00 -8.0737693503184058e+00 1 1 1 +1205 1 3 -1.0500000000000000e+00 -4.8697955340917378e+00 -6.1889139502773070e+00 -8.0729056296279964e+00 1 1 1 +1206 1 4 -9.4999999999999996e-01 -7.5164991096987013e+00 -7.3943790393624838e+00 -8.2073819312780323e+00 1 1 1 +1207 1 3 -1.0500000000000000e+00 -8.8601574516481101e+00 -5.3906203482381265e+00 -5.9727377227746965e+00 1 1 1 +1208 1 3 -1.0500000000000000e+00 -5.1104935819644801e+00 -7.5710402873222886e+00 -5.9704881958143021e+00 1 1 1 +1209 1 3 -1.0500000000000000e+00 -6.2715602191730557e+00 -5.2497085656421589e+00 -6.1650067341374539e+00 1 1 1 +1210 1 5 4.2499999999999999e-01 -8.0221522535984366e+00 -8.2801257743642385e+00 -8.1041914692449204e+00 1 1 1 +1211 1 1 1.5750000000000000e+00 -6.6068271117224775e+00 -3.3419270464568456e+00 9.1902779041867895e+00 1 1 0 +1212 1 2 2.1000000000000001e+00 -7.6351654991307161e+00 -4.5678848617243997e+00 -6.4527350467564748e+00 1 1 1 +1213 1 2 2.1000000000000001e+00 -7.5526929367444247e+00 -1.6134471973766296e+00 -6.4436730785571168e+00 1 1 1 +1214 1 3 -1.0500000000000000e+00 -7.7778228473854565e+00 -4.4948733204094999e+00 -8.0726878308790155e+00 1 1 1 +1215 1 3 -1.0500000000000000e+00 -7.4169971796892629e+00 -1.7063184273715208e+00 -8.0697019812018560e+00 1 1 1 +1216 1 4 -9.4999999999999996e-01 -4.9012600593803448e+00 -2.9112197693073885e+00 -8.2027864975951594e+00 1 1 1 +1217 1 3 -1.0500000000000000e+00 -6.2488884102840938e+00 -9.0922475770645406e-01 -5.9691937409926910e+00 1 1 1 +1218 1 3 -1.0500000000000000e+00 -7.6635089388703292e+00 -3.0879909484731130e+00 -5.9687540272826229e+00 1 1 1 +1219 1 3 -1.0500000000000000e+00 -8.8192723111622708e+00 -7.6391126173227875e-01 -6.1636696564026154e+00 1 1 1 +1220 1 5 4.2499999999999999e-01 -5.4150190028995864e+00 -3.7896017243070617e+00 -8.0801841224122501e+00 1 1 1 +1221 1 1 1.5750000000000000e+00 -9.2004537570599396e+00 -1.8349730836410920e+00 9.1778449601373069e+00 1 1 0 +1222 1 2 2.1000000000000001e+00 -9.9858122193077019e+00 -9.2107192692563444e+00 6.4250032315589554e+00 1 1 0 +1223 1 2 2.1000000000000001e+00 -1.0009126210633999e+01 -3.2043623702919888e+00 6.4184917563012824e+00 1 1 0 +1224 1 3 -1.0500000000000000e+00 -9.7920966083249219e+00 -3.2222173760889916e-01 8.0497159397066937e+00 1 1 0 +1225 1 3 -1.0500000000000000e+00 -1.0142022668601596e+01 -3.1146850529437824e+00 8.0447808560630136e+00 1 1 0 +1226 1 4 -9.4999999999999996e-01 -7.4993166678029128e+00 -1.9016857440853911e+00 8.1842290888720441e+00 1 1 0 +1227 1 3 -1.0500000000000000e+00 -6.1540772384318139e+00 -3.9052784739223902e+00 5.9457142289558593e+00 1 1 0 +1228 1 3 -1.0500000000000000e+00 -9.8953813895697103e+00 -1.7291945564636642e+00 5.9465320319017838e+00 1 1 0 +1229 1 3 -1.0500000000000000e+00 -8.7430795496225642e+00 -4.0542195926089022e+00 6.1311300767671426e+00 1 1 0 +1230 1 5 4.2499999999999999e-01 -6.9916072878775903e+00 -1.0149824078685867e+00 8.0966810453654716e+00 1 1 0 +1231 1 1 1.5750000000000000e+00 -1.1813337265636369e+01 -6.3169694772795992e+00 9.1776213411815064e+00 1 1 0 +1232 1 2 2.1000000000000001e+00 -7.3784969466388866e+00 -4.7304495127622381e+00 6.4255707150312453e+00 1 1 0 +1233 1 2 2.1000000000000001e+00 -7.4570207131413415e+00 -7.6841535786469404e+00 6.4153415116734021e+00 1 1 0 +1234 1 3 -1.0500000000000000e+00 -7.2415961736847372e+00 -4.8030779992497870e+00 8.0448750053751823e+00 1 1 0 +1235 1 3 -1.0500000000000000e+00 -7.5923816334646475e+00 -7.5927276522151796e+00 8.0405677942276057e+00 1 1 0 +1236 1 4 -9.4999999999999996e-01 -1.0110440670769378e+01 -6.3839684120568307e+00 8.1820717309442195e+00 1 1 0 +1237 1 3 -1.0500000000000000e+00 -8.7619342190961333e+00 -8.3863298189298341e+00 5.9427028904677925e+00 1 1 0 +1238 1 3 -1.0500000000000000e+00 -7.3429113056989959e+00 -6.2098968409085060e+00 5.9406500596919436e+00 1 1 0 +1239 1 3 -1.0500000000000000e+00 -6.1910734520151678e+00 -8.5345613511329628e+00 6.1300855720601781e+00 1 1 0 +1240 1 5 4.2499999999999999e-01 -9.6044471581020350e+00 -5.4964688110858688e+00 8.0942623502612108e+00 1 1 0 +1241 1 1 1.5750000000000000e+00 -4.0584107519436232e+00 -7.8211860380049369e+00 9.1875072237364463e+00 1 1 0 +1242 1 2 2.1000000000000001e+00 1.3367485440650029e-01 -8.4799965580153014e-02 -6.4509113495749801e+00 1 1 1 +1243 1 2 2.1000000000000001e+00 1.5776274491955711e-01 -6.0968676439569425e+00 -6.4456400560741933e+00 1 1 1 +1244 1 3 -1.0500000000000000e+00 -6.8907540324431693e-02 -8.9785792836431977e+00 -8.0737693082767965e+00 1 1 1 +1245 1 3 -1.0500000000000000e+00 2.9020545393568575e-01 -6.1889141008000550e+00 -8.0729061180129769e+00 1 1 1 +1246 1 4 -9.4999999999999996e-01 -2.3565008977990276e+00 -7.3943767834038372e+00 -8.2073776588246954e+00 1 1 1 +1247 1 3 -1.0500000000000000e+00 -3.7001581590911137e+00 -5.3906211235323056e+00 -5.9727367128414635e+00 1 1 1 +1248 1 3 -1.0500000000000000e+00 4.9507736411996461e-02 -7.5710401964130263e+00 -5.9704876680203274e+00 1 1 1 +1249 1 3 -1.0500000000000000e+00 -1.1115601275858431e+00 -5.2497087955008670e+00 -6.1650079818572099e+00 1 1 1 +1250 1 5 4.2499999999999999e-01 -2.8621348916727039e+00 -8.2801312147431325e+00 -8.1041641535991769e+00 1 1 1 +1251 1 1 1.5750000000000000e+00 -1.4468315900733817e+00 -3.3419273050042992e+00 9.1902759757014039e+00 1 1 0 +1252 1 2 2.1000000000000001e+00 -2.4751647567833022e+00 -4.5678853071586438e+00 -6.4527331061087434e+00 1 1 1 +1253 1 2 2.1000000000000001e+00 -2.3926916777692053e+00 -1.6134477378778271e+00 -6.4436705358094475e+00 1 1 1 +1254 1 3 -1.0500000000000000e+00 -2.6178263390636518e+00 -4.4948733860373640e+00 -8.0726867631303918e+00 1 1 1 +1255 1 3 -1.0500000000000000e+00 -2.2569987515521053e+00 -1.7063190458171640e+00 -8.0697002816566314e+00 1 1 1 +1256 1 4 -9.4999999999999996e-01 2.5874333263023530e-01 -2.9112185409980427e+00 -8.2027862880335025e+00 1 1 1 +1257 1 3 -1.0500000000000000e+00 -1.0888886073415289e+00 -9.0922453078972154e-01 -5.9691926900327612e+00 1 1 1 +1258 1 3 -1.0500000000000000e+00 -2.5035112488146156e+00 -3.0879911370282862e+00 -5.9687528345113279e+00 1 1 1 +1259 1 3 -1.0500000000000000e+00 -3.6592723823244739e+00 -7.6391115856610625e-01 -6.1636692160584907e+00 1 1 1 +1260 1 5 4.2499999999999999e-01 -2.5500907325471367e-01 -3.7896021876333510e+00 -8.0801688898624118e+00 1 1 1 +1261 1 1 1.5750000000000000e+00 -4.0404451360221882e+00 -1.8349745312350443e+00 9.1778458883844216e+00 1 1 0 +1262 1 2 2.1000000000000001e+00 -4.8258118665782437e+00 -9.2107196053125140e+00 6.4250057386066040e+00 1 1 0 +1263 1 2 2.1000000000000001e+00 -4.8491247818409375e+00 -3.2043623465875708e+00 6.4184941125229429e+00 1 1 0 +1264 1 3 -1.0500000000000000e+00 -4.6320997791364613e+00 -3.2222019520617451e-01 8.0497168475235767e+00 1 1 0 +1265 1 3 -1.0500000000000000e+00 -4.9820242758466300e+00 -3.1146844524036688e+00 8.0447821221677955e+00 1 1 0 +1266 1 4 -9.4999999999999996e-01 -2.3393194643499040e+00 -1.9016868474303124e+00 8.1842259919272209e+00 1 1 0 +1267 1 3 -1.0500000000000000e+00 -9.9407705821971248e-01 -3.9052788255152002e+00 5.9457135420655742e+00 1 1 0 +1268 1 3 -1.0500000000000000e+00 -4.7353840007993124e+00 -1.7291944085022344e+00 5.9465332553825938e+00 1 1 0 +1269 1 3 -1.0500000000000000e+00 -3.5830802190934108e+00 -4.0542201386276755e+00 6.1311308645892630e+00 1 1 0 +1270 1 5 4.2499999999999999e-01 -1.8316144355749984e+00 -1.0149831217187000e+00 8.0966580459795239e+00 1 1 0 +1271 1 1 1.5750000000000000e+00 -6.6533317491128035e+00 -6.3169725114546189e+00 9.1776246533874613e+00 1 1 0 +1272 1 2 2.1000000000000001e+00 -2.2184971428248037e+00 -4.7304497857744110e+00 6.4255689051555027e+00 1 1 0 +1273 1 2 2.1000000000000001e+00 -2.2970211722251843e+00 -7.6841529453748727e+00 6.4153400537345462e+00 1 1 0 +1274 1 3 -1.0500000000000000e+00 -2.0815956558263284e+00 -4.8030792466520467e+00 8.0448747063271782e+00 1 1 0 +1275 1 3 -1.0500000000000000e+00 -2.4323832845308839e+00 -7.5927267789324340e+00 8.0405676521363887e+00 1 1 0 +1276 1 4 -9.4999999999999996e-01 -4.9504431259642567e+00 -6.3839692185778247e+00 8.1820733592564707e+00 1 1 0 +1277 1 3 -1.0500000000000000e+00 -3.6019349440261488e+00 -8.3863303521760315e+00 5.9427036169602658e+00 1 1 0 +1278 1 3 -1.0500000000000000e+00 -2.1829118060411634e+00 -6.2098967649521573e+00 5.9406488050957158e+00 1 1 0 +1279 1 3 -1.0500000000000000e+00 -1.0310740882006293e+00 -8.5345624612586146e+00 6.1300873115327192e+00 1 1 0 +1280 1 5 4.2499999999999999e-01 -4.4444326684473836e+00 -5.4964788380050251e+00 8.0942678176661076e+00 1 1 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 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +33 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +35 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +39 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +40 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +42 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +45 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +46 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +47 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +49 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +50 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +51 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +52 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +53 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +54 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +55 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +57 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +58 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +59 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +60 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +62 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +63 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +65 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +66 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +67 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +68 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +69 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +70 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +71 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +72 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +73 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +74 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +75 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +76 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +77 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +78 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +79 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +80 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +81 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +82 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +83 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +84 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +85 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +86 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +87 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +88 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +89 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +90 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +91 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +92 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +93 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +94 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +95 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +96 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +97 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +98 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +99 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +100 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +101 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +102 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +103 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +104 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +105 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +106 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +107 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +108 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +109 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +110 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +111 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +112 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +113 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +114 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +115 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +116 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +117 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +118 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +119 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +120 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +121 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +122 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +123 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +124 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +125 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +126 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +127 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +128 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +129 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +130 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +131 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +132 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +133 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +134 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +135 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +136 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +137 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +138 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +139 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +140 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +141 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +142 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +143 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +144 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +145 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +146 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +147 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +148 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +149 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +150 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +151 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +152 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +153 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +154 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +155 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +156 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +157 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +158 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +159 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +160 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +161 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +162 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +163 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +164 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +165 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +166 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +167 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +168 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +169 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +170 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +171 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +172 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +173 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +174 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +175 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +176 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +177 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +178 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +179 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +180 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +181 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +182 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +183 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +184 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +185 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +186 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +187 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +188 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +189 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +190 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +191 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +192 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +193 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +194 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +195 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +196 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +197 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +198 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +199 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +200 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +201 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +202 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +203 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +204 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +205 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +206 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +207 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +208 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +209 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +210 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +211 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +212 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +213 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +214 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +215 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +216 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +217 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +218 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +219 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +220 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +221 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +222 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +223 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +224 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +225 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +226 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +227 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +228 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +229 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +230 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +231 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +232 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +233 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +234 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +235 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +236 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +237 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +238 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +239 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +240 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +241 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +242 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +243 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +244 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +245 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +246 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +247 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +248 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +249 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +250 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +251 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +252 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +253 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +254 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +255 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +256 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +257 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +258 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +259 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +260 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +261 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +262 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +263 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +264 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +265 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +266 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +267 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +268 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +269 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +270 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +271 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +272 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +273 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +274 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +275 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +276 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +277 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +278 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +279 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +280 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +281 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +282 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +283 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +284 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +285 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +286 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +287 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +288 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +289 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +290 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +291 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +292 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +293 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +294 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +295 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +296 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +297 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +298 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +299 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +300 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +301 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +302 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +303 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +304 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +305 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +306 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +307 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +308 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +309 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +310 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +311 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +312 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +313 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +314 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +315 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +316 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +317 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +318 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +319 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +320 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +321 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +322 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +323 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +324 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +325 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +326 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +327 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +328 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +329 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +330 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +331 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +332 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +333 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +334 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +335 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +336 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +337 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +338 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +339 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +340 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +341 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +342 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +343 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +344 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +345 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +346 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +347 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +348 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +349 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +350 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +351 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +352 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +353 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +354 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +355 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +356 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +357 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +358 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +359 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +360 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +361 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +362 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +363 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +364 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +365 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +366 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +367 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +368 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +369 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +370 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +371 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +372 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +373 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +374 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +375 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +376 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +377 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +378 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +379 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +380 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +381 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +382 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +383 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +384 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +385 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +386 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +387 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +388 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +389 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +390 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +391 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +392 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +393 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +394 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +395 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +396 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +397 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +398 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +399 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +400 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +401 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +402 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +403 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +404 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +405 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +406 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +407 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +408 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +409 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +410 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +411 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +412 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +413 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +414 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +415 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +416 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +417 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +418 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +419 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +420 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +421 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +422 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +423 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +424 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +425 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +426 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +427 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +428 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +429 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +430 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +431 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +432 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +433 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +434 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +435 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +436 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +437 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +438 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +439 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +440 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +441 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +442 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +443 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +444 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +445 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +446 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +447 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +448 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +449 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +450 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +451 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +452 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +453 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +454 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +455 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +456 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +457 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +458 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +459 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +460 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +461 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +462 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +463 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +464 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +465 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +466 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +467 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +468 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +469 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +470 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +471 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +472 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +473 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +474 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +475 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +476 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +477 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +478 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +479 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +480 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +481 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +482 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +483 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +484 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +485 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +486 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +487 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +488 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +489 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +490 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +491 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +492 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +493 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +494 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +495 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +496 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +497 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +498 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +499 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +500 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +501 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +502 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +503 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +504 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +505 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +506 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +507 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +508 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +509 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +510 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +511 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +512 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +513 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +514 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +515 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +516 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +517 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +518 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +519 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +520 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +521 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +522 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +523 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +524 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +525 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +526 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +527 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +528 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +529 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +530 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +531 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +532 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +533 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +534 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +535 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +536 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +537 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +538 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +539 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +540 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +541 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +542 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +543 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +544 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +545 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +546 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +547 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +548 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +549 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +550 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +551 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +552 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +553 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +554 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +555 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +556 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +557 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +558 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +559 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +560 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +561 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +562 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +563 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +564 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +565 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +566 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +567 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +568 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +569 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +570 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +571 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +572 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +573 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +574 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +575 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +576 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +577 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +578 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +579 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +580 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +581 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +582 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +583 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +584 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +585 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +586 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +587 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +588 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +589 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +590 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +591 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +592 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +593 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +594 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +595 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +596 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +597 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +598 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +599 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +600 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +601 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +602 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +603 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +604 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +605 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +606 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +607 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +608 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +609 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +610 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +611 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +612 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +613 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +614 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +615 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +616 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +617 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +618 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +619 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +620 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +621 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +622 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +623 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +624 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +625 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +626 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +627 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +628 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +629 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +630 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +631 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +632 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +633 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +634 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +635 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +636 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +637 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +638 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +639 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +640 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +641 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +642 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +643 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +644 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +645 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +646 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +647 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +648 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +649 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +650 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +651 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +652 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +653 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +654 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +655 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +656 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +657 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +658 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +659 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +660 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +661 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +662 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +663 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +664 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +665 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +666 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +667 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +668 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +669 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +670 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +671 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +672 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +673 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +674 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +675 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +676 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +677 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +678 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +679 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +680 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +681 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +682 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +683 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +684 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +685 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +686 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +687 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +688 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +689 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +690 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +691 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +692 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +693 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +694 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +695 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +696 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +697 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +698 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +699 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +700 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +701 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +702 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +703 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +704 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +705 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +706 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +707 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +708 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +709 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +710 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +711 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +712 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +713 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +714 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +715 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +716 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +717 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +718 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +719 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +720 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +721 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +722 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +723 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +724 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +725 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +726 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +727 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +728 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +729 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +730 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +731 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +732 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +733 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +734 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +735 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +736 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +737 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +738 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +739 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +740 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +741 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +742 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +743 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +744 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +745 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +746 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +747 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +748 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +749 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +750 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +751 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +752 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +753 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +754 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +755 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +756 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +757 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +758 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +759 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +760 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +761 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +762 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +763 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +764 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +765 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +766 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +767 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +768 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +769 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +770 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +771 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +772 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +773 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +774 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +775 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +776 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +777 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +778 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +779 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +780 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +781 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +782 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +783 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +784 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +785 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +786 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +787 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +788 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +789 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +790 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +791 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +792 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +793 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +794 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +795 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +796 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +797 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +798 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +799 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +800 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +801 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +802 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +803 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +804 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +805 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +806 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +807 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +808 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +809 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +810 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +811 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +812 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +813 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +814 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +815 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +816 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +817 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +818 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +819 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +820 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +821 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +822 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +823 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +824 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +825 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +826 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +827 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +828 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +829 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +830 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +831 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +832 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +833 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +834 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +835 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +836 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +837 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +838 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +839 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +840 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +841 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +842 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +843 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +844 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +845 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +846 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +847 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +848 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +849 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +850 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +851 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +852 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +853 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +854 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +855 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +856 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +857 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +858 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +859 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +860 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +861 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +862 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +863 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +864 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +865 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +866 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +867 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +868 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +869 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +870 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +871 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +872 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +873 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +874 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +875 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +876 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +877 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +878 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +879 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +880 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +881 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +882 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +883 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +884 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +885 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +886 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +887 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +888 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +889 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +890 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +891 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +892 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +893 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +894 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +895 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +896 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +897 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +898 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +899 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +900 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +901 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +902 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +903 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +904 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +905 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +906 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +907 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +908 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +909 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +910 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +911 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +912 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +913 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +914 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +915 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +916 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +917 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +918 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +919 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +920 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +921 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +922 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +923 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +924 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +925 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +926 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +927 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +928 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +929 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +930 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +931 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +932 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +933 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +934 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +935 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +936 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +937 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +938 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +939 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +940 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +941 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +942 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +943 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +944 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +945 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +946 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +947 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +948 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +949 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +950 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +951 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +952 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +953 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +954 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +955 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +956 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +957 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +958 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +959 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +960 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +961 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +962 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +963 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +964 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +965 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +966 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +967 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +968 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +969 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +970 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +971 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +972 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +973 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +974 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +975 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +976 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +977 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +978 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +979 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +980 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +981 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +982 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +983 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +984 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +985 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +986 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +987 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +988 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +989 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +990 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +991 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +992 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +993 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +994 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +995 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +996 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +997 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +998 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +999 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1000 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1001 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1002 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1003 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1004 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1005 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1006 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1007 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1008 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1009 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1010 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1011 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1012 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1013 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1014 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1015 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1016 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1017 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1018 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1019 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1020 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1021 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1022 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1023 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1024 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1025 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1026 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1027 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1028 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1029 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1030 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1031 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1032 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1033 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1034 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1035 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1036 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1037 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1038 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1039 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1040 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1041 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1042 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1043 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1044 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1045 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1046 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1047 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1048 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1049 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1050 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1051 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1052 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1053 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1054 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1055 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1056 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1057 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1058 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1059 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1060 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1061 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1062 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1063 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1064 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1065 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1066 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1067 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1068 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1069 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1070 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1071 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1072 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1073 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1074 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1075 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1076 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1077 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1078 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1079 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1080 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1081 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1082 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1083 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1084 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1085 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1086 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1087 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1088 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1089 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1090 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1091 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1092 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1093 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1094 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1095 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1096 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1097 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1098 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1099 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1100 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1101 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1102 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1103 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1104 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1105 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1106 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1107 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1108 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1109 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1110 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1111 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1112 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1113 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1114 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1115 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1116 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1117 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1118 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1119 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1120 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1121 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1122 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1123 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1124 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1125 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1126 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1127 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1128 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1129 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1130 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1131 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1132 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1133 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1134 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1135 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1136 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1137 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1138 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1139 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1140 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1141 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1142 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1143 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1144 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1145 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1146 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1147 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1148 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1149 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1150 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1151 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1152 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1153 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1154 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1155 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1156 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1157 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1158 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1159 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1160 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1161 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1162 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1163 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1164 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1165 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1166 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1167 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1168 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1169 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1170 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1171 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1172 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1173 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1174 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1175 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1176 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1177 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1178 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1179 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1180 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1181 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1182 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1183 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1184 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1185 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1186 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1187 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1188 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1189 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1190 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1191 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1192 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1193 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1194 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1195 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1196 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1197 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1198 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1199 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1200 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1201 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1202 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1203 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1204 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1205 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1206 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1207 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1208 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1209 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1210 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1211 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1212 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1213 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1214 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1215 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1216 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1217 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1218 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1219 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1220 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1221 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1222 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1223 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1224 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1225 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1226 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1227 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1228 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1229 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1230 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1231 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1232 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1233 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1234 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1235 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1236 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1237 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1238 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1239 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1240 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1241 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1242 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1243 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1244 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1245 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1246 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1247 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1248 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1249 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1250 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1251 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1252 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1253 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1254 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1255 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1256 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1257 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1258 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1259 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1260 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1261 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1262 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1263 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1264 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1265 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1266 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1267 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1268 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1269 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1270 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1271 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1272 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1273 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1274 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1275 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1276 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1277 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1278 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1279 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1280 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 6 10 +2 1 16 20 +3 1 26 30 +4 1 36 40 +5 1 46 50 +6 1 56 60 +7 1 66 70 +8 1 76 80 +9 1 86 90 +10 1 96 100 +11 1 106 110 +12 1 116 120 +13 1 126 130 +14 1 136 140 +15 1 146 150 +16 1 156 160 +17 1 166 170 +18 1 176 180 +19 1 186 190 +20 1 196 200 +21 1 206 210 +22 1 216 220 +23 1 226 230 +24 1 236 240 +25 1 246 250 +26 1 256 260 +27 1 266 270 +28 1 276 280 +29 1 286 290 +30 1 296 300 +31 1 306 310 +32 1 316 320 +33 1 326 330 +34 1 336 340 +35 1 346 350 +36 1 356 360 +37 1 366 370 +38 1 376 380 +39 1 386 390 +40 1 396 400 +41 1 406 410 +42 1 416 420 +43 1 426 430 +44 1 436 440 +45 1 446 450 +46 1 456 460 +47 1 466 470 +48 1 476 480 +49 1 486 490 +50 1 496 500 +51 1 506 510 +52 1 516 520 +53 1 526 530 +54 1 536 540 +55 1 546 550 +56 1 556 560 +57 1 566 570 +58 1 576 580 +59 1 586 590 +60 1 596 600 +61 1 606 610 +62 1 616 620 +63 1 626 630 +64 1 636 640 +65 1 646 650 +66 1 656 660 +67 1 666 670 +68 1 676 680 +69 1 686 690 +70 1 696 700 +71 1 706 710 +72 1 716 720 +73 1 726 730 +74 1 736 740 +75 1 746 750 +76 1 756 760 +77 1 766 770 +78 1 776 780 +79 1 786 790 +80 1 796 800 +81 1 806 810 +82 1 816 820 +83 1 826 830 +84 1 836 840 +85 1 846 850 +86 1 856 860 +87 1 866 870 +88 1 876 880 +89 1 886 890 +90 1 896 900 +91 1 906 910 +92 1 916 920 +93 1 926 930 +94 1 936 940 +95 1 946 950 +96 1 956 960 +97 1 966 970 +98 1 976 980 +99 1 986 990 +100 1 996 1000 +101 1 1006 1010 +102 1 1016 1020 +103 1 1026 1030 +104 1 1036 1040 +105 1 1046 1050 +106 1 1056 1060 +107 1 1066 1070 +108 1 1076 1080 +109 1 1086 1090 +110 1 1096 1100 +111 1 1106 1110 +112 1 1116 1120 +113 1 1126 1130 +114 1 1136 1140 +115 1 1146 1150 +116 1 1156 1160 +117 1 1166 1170 +118 1 1176 1180 +119 1 1186 1190 +120 1 1196 1200 +121 1 1206 1210 +122 1 1216 1220 +123 1 1226 1230 +124 1 1236 1240 +125 1 1246 1250 +126 1 1256 1260 +127 1 1266 1270 +128 1 1276 1280 diff --git a/tools/msi2lmp/test/reference/benzene-class1.data b/tools/msi2lmp/test/reference/benzene-class1.data new file mode 100644 index 0000000000..c809b95fdf --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class1.data @@ -0,0 +1,135 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class1 + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1479999981 3.6170487995 + +Bond Coeffs + + 1 363.4164 1.0800 + 2 480.0000 1.3400 + +Angle Coeffs + + 1 37.0000 120.0000 + 2 90.0000 120.0000 + +Dihedral Coeffs + + 1 3.0000 -1 2 + 2 3.0000 -1 2 + 3 3.0000 -1 2 + +Improper Coeffs + + 1 0.3700 -1 2 + +Atoms + + 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 + 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 + 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 + 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 + 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 + 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 + 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 + 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 + 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 + 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 + 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 + 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 9 3 + 6 2 4 5 + 7 1 10 4 + 8 1 8 5 + 9 2 5 6 + 10 2 6 7 + 11 1 11 6 + 12 1 12 7 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 9 3 2 + 6 1 9 3 4 + 7 2 3 4 5 + 8 1 10 4 3 + 9 1 10 4 5 + 10 1 8 5 4 + 11 2 4 5 6 + 12 1 8 5 6 + 13 2 5 6 7 + 14 1 11 6 5 + 15 1 11 6 7 + 16 2 2 7 6 + 17 1 12 7 2 + 18 1 12 7 6 + +Dihedrals + + 1 1 1 2 3 4 + 2 2 1 2 3 9 + 3 3 7 2 3 4 + 4 1 9 3 2 7 + 5 1 1 2 7 6 + 6 2 1 2 7 12 + 7 3 3 2 7 6 + 8 1 12 7 2 3 + 9 3 2 3 4 5 + 10 1 10 4 3 2 + 11 1 9 3 4 5 + 12 2 9 3 4 10 + 13 1 8 5 4 3 + 14 3 3 4 5 6 + 15 2 10 4 5 8 + 16 1 10 4 5 6 + 17 3 4 5 6 7 + 18 1 11 6 5 4 + 19 1 8 5 6 7 + 20 2 8 5 6 11 + 21 3 5 6 7 2 + 22 1 12 7 6 5 + 23 1 11 6 7 2 + 24 2 11 6 7 12 + +Impropers + + 1 1 1 2 3 7 + 2 1 9 3 4 2 + 3 1 10 4 5 3 + 4 1 8 5 4 6 + 5 1 11 6 7 5 + 6 1 12 7 6 2 + diff --git a/tools/msi2lmp/test/reference/benzene-class1.data2 b/tools/msi2lmp/test/reference/benzene-class1.data2 new file mode 100644 index 0000000000..6e63e4f019 --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class1.data2 @@ -0,0 +1,148 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13 + +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 0.038 2.44997 +2 0.148 3.61705 + +Bond Coeffs + +1 363.416 1.08 +2 480 1.34 + +Angle Coeffs + +1 37 120 +2 90 120 + +Dihedral Coeffs + +1 3 -1 2 +2 3 -1 2 +3 3 -1 2 + +Improper Coeffs + +1 0.37 -1 2 + +Atoms + +1 1 1 1.0199999999999999e-01 2.5322412470592841e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +2 1 2 -1.0199999999999999e-01 3.6267757821623108e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +3 1 2 -1.0199999999999999e-01 4.3062979260545999e+00 6.1769792165387623e+00 -5.0000000000000000e+00 0 0 0 +4 1 2 -1.0199999999999999e-01 5.6653420739454008e+00 6.1769792165387623e+00 -5.0000000000000000e+00 0 0 0 +5 1 2 -1.0199999999999999e-01 6.3448642178376886e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +6 1 2 -1.0199999999999999e-01 5.6653420739454008e+00 3.8230207834612400e+00 -5.0000000000000000e+00 0 0 0 +7 1 2 -1.0199999999999999e-01 4.3062979260545999e+00 3.8230207834612400e+00 -5.0000000000000000e+00 0 0 0 +8 1 1 1.0199999999999999e-01 7.4393987529407148e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +9 1 1 1.0199999999999999e-01 3.7590103673565944e+00 7.1249089055380379e+00 -5.0000000000000000e+00 0 0 0 +10 1 1 1.0199999999999999e-01 6.2126296326434041e+00 7.1249089055380379e+00 -5.0000000000000000e+00 0 0 0 +11 1 1 1.0199999999999999e-01 6.2126296326434041e+00 2.8750910944619621e+00 -5.0000000000000000e+00 0 0 0 +12 1 1 1.0199999999999999e-01 3.7590103673565944e+00 2.8750910944619625e+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 +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 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 2 3 +3 2 2 7 +4 2 3 4 +5 2 4 5 +6 2 5 6 +7 2 6 7 +8 1 8 5 +9 1 9 3 +10 1 10 4 +11 1 11 6 +12 1 12 7 + +Angles + +1 1 1 2 3 +2 1 1 2 7 +3 2 3 2 7 +4 2 2 3 4 +5 1 9 3 2 +6 1 9 3 4 +7 2 3 4 5 +8 1 10 4 3 +9 1 10 4 5 +10 1 8 5 4 +11 2 4 5 6 +12 1 8 5 6 +13 2 5 6 7 +14 1 11 6 5 +15 1 11 6 7 +16 2 2 7 6 +17 1 12 7 2 +18 1 12 7 6 + +Dihedrals + +1 1 1 2 3 4 +2 2 1 2 3 9 +3 3 7 2 3 4 +4 1 1 2 7 6 +5 2 1 2 7 12 +6 3 3 2 7 6 +7 1 9 3 2 7 +8 3 2 3 4 5 +9 1 9 3 4 5 +10 2 9 3 4 10 +11 1 10 4 3 2 +12 3 3 4 5 6 +13 2 10 4 5 8 +14 1 10 4 5 6 +15 1 8 5 4 3 +16 3 4 5 6 7 +17 1 8 5 6 7 +18 2 8 5 6 11 +19 1 11 6 5 4 +20 3 5 6 7 2 +21 1 11 6 7 2 +22 2 11 6 7 12 +23 1 12 7 2 3 +24 1 12 7 6 5 + +Impropers + +1 1 1 2 3 7 +2 1 9 3 4 2 +3 1 10 4 5 3 +4 1 8 5 4 6 +5 1 11 6 7 5 +6 1 12 7 6 2 diff --git a/tools/msi2lmp/test/reference/benzene-class1.data3 b/tools/msi2lmp/test/reference/benzene-class1.data3 new file mode 100644 index 0000000000..ed9da1289e --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class1.data3 @@ -0,0 +1,135 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class1 + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1479999981 3.6170487995 + +Bond Coeffs + + 1 363.4164 1.0800 + 2 480.0000 1.3400 + +Angle Coeffs + + 1 37.0000 120.0000 + 2 90.0000 120.0000 + +Dihedral Coeffs + + 1 3.0000 -1 2 + 2 3.0000 -1 2 + 3 3.0000 -1 2 + +Improper Coeffs + + 1 0.3700 -1 2 + +Atoms + + 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 + 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 + 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 + 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 + 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 + 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 + 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 + 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 + 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 + 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 + 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 + 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 9 3 + 6 2 4 5 + 7 1 10 4 + 8 1 8 5 + 9 2 5 6 + 10 2 6 7 + 11 1 11 6 + 12 1 12 7 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 9 3 2 + 6 1 9 3 4 + 7 2 3 4 5 + 8 1 10 4 3 + 9 1 10 4 5 + 10 1 8 5 4 + 11 2 4 5 6 + 12 1 8 5 6 + 13 2 5 6 7 + 14 1 11 6 5 + 15 1 11 6 7 + 16 2 2 7 6 + 17 1 12 7 2 + 18 1 12 7 6 + +Dihedrals + + 1 1 1 2 3 4 + 2 2 1 2 3 9 + 3 3 7 2 3 4 + 4 1 9 3 2 7 + 5 1 1 2 7 6 + 6 2 1 2 7 12 + 7 3 3 2 7 6 + 8 1 12 7 2 3 + 9 3 2 3 4 5 + 10 1 10 4 3 2 + 11 1 9 3 4 5 + 12 2 9 3 4 10 + 13 1 8 5 4 3 + 14 3 3 4 5 6 + 15 2 10 4 5 8 + 16 1 10 4 5 6 + 17 3 4 5 6 7 + 18 1 11 6 5 4 + 19 1 8 5 6 7 + 20 2 8 5 6 11 + 21 3 5 6 7 2 + 22 1 12 7 6 5 + 23 1 11 6 7 2 + 24 2 11 6 7 12 + +Impropers + + 1 1 1 2 3 7 + 2 1 9 3 4 2 + 3 1 10 4 5 3 + 4 1 8 5 4 6 + 5 1 11 6 7 5 + 6 1 12 7 6 2 + diff --git a/tools/msi2lmp/test/reference/benzene-class2a.data b/tools/msi2lmp/test/reference/benzene-class2a.data new file mode 100644 index 0000000000..f3e7baa8ce --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class2a.data @@ -0,0 +1,179 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class2 + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0230000000 2.8780000000 + 2 0.0680000000 3.9150000000 + +Bond Coeffs + + 1 1.0982 372.8251 -803.4526 894.3173 + 2 1.4170 470.8361 -627.6179 1327.6345 + +Angle Coeffs + + 1 117.9400 35.1558 -12.4682 0.0000 + 2 118.9000 61.0226 -34.9931 0.0000 + +Dihedral Coeffs + + 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000 + 3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000 + +Improper Coeffs + + 1 4.8912 0.0000 + +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 + +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 + + 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 + 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 + 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 + 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 + 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 + 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 + 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 + 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 + 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 + 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 + 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 + 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 9 3 + 6 2 4 5 + 7 1 10 4 + 8 1 8 5 + 9 2 5 6 + 10 2 6 7 + 11 1 11 6 + 12 1 12 7 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 9 3 2 + 6 1 9 3 4 + 7 2 3 4 5 + 8 1 10 4 3 + 9 1 10 4 5 + 10 1 8 5 4 + 11 2 4 5 6 + 12 1 8 5 6 + 13 2 5 6 7 + 14 1 11 6 5 + 15 1 11 6 7 + 16 2 2 7 6 + 17 1 12 7 2 + 18 1 12 7 6 + +Dihedrals + + 1 1 1 2 3 4 + 2 2 1 2 3 9 + 3 3 7 2 3 4 + 4 1 9 3 2 7 + 5 1 1 2 7 6 + 6 2 1 2 7 12 + 7 3 3 2 7 6 + 8 1 12 7 2 3 + 9 3 2 3 4 5 + 10 1 10 4 3 2 + 11 1 9 3 4 5 + 12 2 9 3 4 10 + 13 1 8 5 4 3 + 14 3 3 4 5 6 + 15 2 10 4 5 8 + 16 1 10 4 5 6 + 17 3 4 5 6 7 + 18 1 11 6 5 4 + 19 1 8 5 6 7 + 20 2 8 5 6 11 + 21 3 5 6 7 2 + 22 1 12 7 6 5 + 23 1 11 6 7 2 + 24 2 11 6 7 12 + +Impropers + + 1 1 1 2 3 7 + 2 1 9 3 4 2 + 3 1 10 4 5 3 + 4 1 8 5 4 6 + 5 1 11 6 7 5 + 6 1 12 7 6 2 + diff --git a/tools/msi2lmp/test/reference/benzene-class2a.data2 b/tools/msi2lmp/test/reference/benzene-class2a.data2 new file mode 100644 index 0000000000..c960a95941 --- /dev/null +++ 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 117.94 117.94 +3 0 118.9 118.9 + +EndBondTorsion Coeffs + +1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 +2 0 -0.689 0 0 -0.689 0 1.0982 1.0982 +3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 + +MiddleBondTorsion Coeffs + +1 0 -1.1521 0 1.417 +2 0 4.8228 0 1.417 +3 27.5989 -2.312 0 1.417 + +BondBond13 Coeffs + +1 0 1.0982 1.417 +2 0 1.0982 1.0982 +3 0 1.417 1.417 + +AngleTorsion Coeffs + +1 0 2.7147 0 0 2.5014 0 117.94 118.9 +2 0 2.4501 0 0 2.4501 0 117.94 117.94 +3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 + +Improper Coeffs + +1 4.8912 0 + +AngleAngle Coeffs + +1 0 0 0 117.94 118.9 117.94 + +Atoms + +1 1 1 1.0199999999999999e-01 2.4952054314002501e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +2 1 2 -1.0199999999999999e-01 3.5945091269535197e+00 5.0000000000000009e+00 -5.0000000000000000e+00 0 0 0 +3 1 2 -1.0199999999999999e-01 4.2901451050500334e+00 6.2049812477418866e+00 -5.0000000000000000e+00 0 0 0 +4 1 2 -1.0199999999999999e-01 5.6814948949499664e+00 6.2049812477418858e+00 -5.0000000000000000e+00 0 0 0 +5 1 2 -1.0199999999999999e-01 6.3771308730464789e+00 5.0000000000000018e+00 -5.0000000000000000e+00 0 0 0 +6 1 2 -1.0199999999999999e-01 5.6814948949499628e+00 3.7950187522581120e+00 -5.0000000000000000e+00 0 0 0 +7 1 2 -1.0199999999999999e-01 4.2901451050500370e+00 3.7950187522581116e+00 -5.0000000000000000e+00 0 0 0 +8 1 1 1.0199999999999999e-01 7.4764345685997498e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +9 1 1 1.0199999999999999e-01 3.7404633343978420e+00 7.1570474148571899e+00 -5.0000000000000000e+00 0 0 0 +10 1 1 1.0199999999999999e-01 6.2311766656021588e+00 7.1570474148571908e+00 -5.0000000000000000e+00 0 0 0 +11 1 1 1.0199999999999999e-01 6.2311766656021579e+00 2.8429525851428088e+00 -5.0000000000000000e+00 0 0 0 +12 1 1 1.0199999999999999e-01 3.7404633343978411e+00 2.8429525851428092e+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 +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 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 2 3 +3 2 2 7 +4 2 3 4 +5 2 4 5 +6 2 5 6 +7 2 6 7 +8 1 8 5 +9 1 9 3 +10 1 10 4 +11 1 11 6 +12 1 12 7 + +Angles + +1 1 1 2 3 +2 1 1 2 7 +3 2 3 2 7 +4 2 2 3 4 +5 1 9 3 2 +6 1 9 3 4 +7 2 3 4 5 +8 1 10 4 3 +9 1 10 4 5 +10 1 8 5 4 +11 2 4 5 6 +12 1 8 5 6 +13 2 5 6 7 +14 1 11 6 5 +15 1 11 6 7 +16 2 2 7 6 +17 1 12 7 2 +18 1 12 7 6 + +Dihedrals + +1 1 1 2 3 4 +2 2 1 2 3 9 +3 3 7 2 3 4 +4 1 1 2 7 6 +5 2 1 2 7 12 +6 3 3 2 7 6 +7 1 9 3 2 7 +8 3 2 3 4 5 +9 1 9 3 4 5 +10 2 9 3 4 10 +11 1 10 4 3 2 +12 3 3 4 5 6 +13 2 10 4 5 8 +14 1 10 4 5 6 +15 1 8 5 4 3 +16 3 4 5 6 7 +17 1 8 5 6 7 +18 2 8 5 6 11 +19 1 11 6 5 4 +20 3 5 6 7 2 +21 1 11 6 7 2 +22 2 11 6 7 12 +23 1 12 7 2 3 +24 1 12 7 6 5 + +Impropers + +1 1 1 2 3 7 +2 1 9 3 4 2 +3 1 10 4 5 3 +4 1 8 5 4 6 +5 1 11 6 7 5 +6 1 12 7 6 2 diff --git a/tools/msi2lmp/test/reference/benzene-class2b.data b/tools/msi2lmp/test/reference/benzene-class2b.data new file mode 100644 index 0000000000..4dcfeaecc7 --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class2b.data @@ -0,0 +1,179 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class2b + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0200000000 2.9950000000 + 2 0.0640000000 4.0100000000 + +Bond Coeffs + + 1 1.0982 372.8251 -803.4526 894.3173 + 2 1.4170 470.8361 -627.6179 1327.6345 + +Angle Coeffs + + 1 117.9400 35.1558 -12.4682 0.0000 + 2 118.9000 61.0226 -34.9931 0.0000 + +Dihedral Coeffs + + 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 + 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 + +Improper Coeffs + + 1 4.8912 0.0000 + +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 + +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 -6.2741 1.0982 1.4170 + 2 -1.7077 1.0982 1.0982 + 3 53.0000 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 + + 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 + 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 + 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 + 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 + 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 + 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 + 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 + 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 + 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 + 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 + 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 + 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 9 3 + 6 2 4 5 + 7 1 10 4 + 8 1 8 5 + 9 2 5 6 + 10 2 6 7 + 11 1 11 6 + 12 1 12 7 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 9 3 2 + 6 1 9 3 4 + 7 2 3 4 5 + 8 1 10 4 3 + 9 1 10 4 5 + 10 1 8 5 4 + 11 2 4 5 6 + 12 1 8 5 6 + 13 2 5 6 7 + 14 1 11 6 5 + 15 1 11 6 7 + 16 2 2 7 6 + 17 1 12 7 2 + 18 1 12 7 6 + +Dihedrals + + 1 1 1 2 3 4 + 2 2 1 2 3 9 + 3 3 7 2 3 4 + 4 1 9 3 2 7 + 5 1 1 2 7 6 + 6 2 1 2 7 12 + 7 3 3 2 7 6 + 8 1 12 7 2 3 + 9 3 2 3 4 5 + 10 1 10 4 3 2 + 11 1 9 3 4 5 + 12 2 9 3 4 10 + 13 1 8 5 4 3 + 14 3 3 4 5 6 + 15 2 10 4 5 8 + 16 1 10 4 5 6 + 17 3 4 5 6 7 + 18 1 11 6 5 4 + 19 1 8 5 6 7 + 20 2 8 5 6 11 + 21 3 5 6 7 2 + 22 1 12 7 6 5 + 23 1 11 6 7 2 + 24 2 11 6 7 12 + +Impropers + + 1 1 1 2 3 7 + 2 1 9 3 4 2 + 3 1 10 4 5 3 + 4 1 8 5 4 6 + 5 1 11 6 7 5 + 6 1 12 7 6 2 + diff --git a/tools/msi2lmp/test/reference/benzene-class2b.data2 b/tools/msi2lmp/test/reference/benzene-class2b.data2 new file mode 100644 index 0000000000..abdb5387f7 --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class2b.data2 @@ -0,0 +1,192 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13 + +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 0.02 2.995 +2 0.064 4.01 + +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 1.8769 0 0 0 +3 8.3667 0 1.1932 0 0 0 + +AngleAngleTorsion Coeffs + +1 -4.8141 117.94 118.9 +2 0.3598 117.94 117.94 +3 0 118.9 118.9 + +EndBondTorsion Coeffs + +1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 +2 0 -0.689 0 0 -0.689 0 1.0982 1.0982 +3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 + +MiddleBondTorsion Coeffs + +1 0 -1.1521 0 1.417 +2 0 4.8228 0 1.417 +3 27.5989 -2.312 0 1.417 + +BondBond13 Coeffs + +1 -6.2741 1.0982 1.417 +2 -1.7077 1.0982 1.0982 +3 53 1.417 1.417 + +AngleTorsion Coeffs + +1 0 2.7147 0 0 2.5014 0 117.94 118.9 +2 0 2.4501 0 0 2.4501 0 117.94 117.94 +3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 + +Improper Coeffs + +1 4.8912 0 + +AngleAngle Coeffs + +1 0 0 0 117.94 118.9 117.94 + +Atoms + +1 1 1 1.0199999999999999e-01 2.4934740594722666e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +2 1 2 -1.0199999999999999e-01 3.5923803339560756e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0 +3 1 2 -1.0199999999999999e-01 4.2890818316483230e+00 6.2068241003441083e+00 -5.0000000000000000e+00 0 0 0 +4 1 2 -1.0199999999999999e-01 5.6825581683516759e+00 6.2068241003441074e+00 -5.0000000000000000e+00 0 0 0 +5 1 2 -1.0199999999999999e-01 6.3792596660439251e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0 +6 1 2 -1.0199999999999999e-01 5.6825581683516804e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0 +7 1 2 -1.0199999999999999e-01 4.2890818316483195e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0 +8 1 1 1.0199999999999999e-01 7.4781659405277336e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +9 1 1 1.0199999999999999e-01 3.7395991894266301e+00 7.1585464568095123e+00 -5.0000000000000000e+00 0 0 0 +10 1 1 1.0199999999999999e-01 6.2320408105733698e+00 7.1585464568095132e+00 -5.0000000000000000e+00 0 0 0 +11 1 1 1.0199999999999999e-01 6.2320408105733698e+00 2.8414535431904864e+00 -5.0000000000000000e+00 0 0 0 +12 1 1 1.0199999999999999e-01 3.7395991894266305e+00 2.8414535431904868e+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 +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 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 2 3 +3 2 2 7 +4 2 3 4 +5 2 4 5 +6 2 5 6 +7 2 6 7 +8 1 8 5 +9 1 9 3 +10 1 10 4 +11 1 11 6 +12 1 12 7 + +Angles + +1 1 1 2 3 +2 1 1 2 7 +3 2 3 2 7 +4 2 2 3 4 +5 1 9 3 2 +6 1 9 3 4 +7 2 3 4 5 +8 1 10 4 3 +9 1 10 4 5 +10 1 8 5 4 +11 2 4 5 6 +12 1 8 5 6 +13 2 5 6 7 +14 1 11 6 5 +15 1 11 6 7 +16 2 2 7 6 +17 1 12 7 2 +18 1 12 7 6 + +Dihedrals + +1 1 1 2 3 4 +2 2 1 2 3 9 +3 3 7 2 3 4 +4 1 1 2 7 6 +5 2 1 2 7 12 +6 3 3 2 7 6 +7 1 9 3 2 7 +8 3 2 3 4 5 +9 1 9 3 4 5 +10 2 9 3 4 10 +11 1 10 4 3 2 +12 3 3 4 5 6 +13 2 10 4 5 8 +14 1 10 4 5 6 +15 1 8 5 4 3 +16 3 4 5 6 7 +17 1 8 5 6 7 +18 2 8 5 6 11 +19 1 11 6 5 4 +20 3 5 6 7 2 +21 1 11 6 7 2 +22 2 11 6 7 12 +23 1 12 7 2 3 +24 1 12 7 6 5 + +Impropers + +1 1 1 2 3 7 +2 1 9 3 4 2 +3 1 10 4 5 3 +4 1 8 5 4 6 +5 1 11 6 7 5 +6 1 12 7 6 2 diff --git a/tools/msi2lmp/test/reference/crambin-class1.data b/tools/msi2lmp/test/reference/crambin-class1.data new file mode 100644 index 0000000000..f4d61f6e03 --- /dev/null +++ b/tools/msi2lmp/test/reference/crambin-class1.data @@ -0,0 +1,4727 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + 3 12.011150 + 4 1.007970 + 5 12.011150 + 6 15.999400 + 7 12.011150 + 8 15.999400 + 9 1.007970 + 10 12.011150 + 11 14.006700 + 12 12.011150 + 13 32.063999 + 14 12.011150 + 15 14.006700 + 16 12.011150 + 17 12.011150 + 18 12.011150 + 19 15.999400 + +Pair Coeffs + + 1 0.1669999743 3.5012320066 + 2 0.0000000000 0.0000000000 + 3 0.0389999952 3.8754094636 + 4 0.0380000011 2.4499714540 + 5 0.1479999981 3.6170487995 + 6 0.2280000124 2.8597848722 + 7 0.0389999952 3.8754094636 + 8 0.2280000124 2.8597848722 + 9 0.0000000000 0.0000000000 + 10 0.0389999952 3.8754094636 + 11 0.1669999743 3.5012320066 + 12 0.0389999952 3.8754094636 + 13 0.0429759086 3.3677544003 + 14 0.1479999981 3.6170487995 + 15 0.1669999743 3.5012320066 + 16 0.1479999981 3.6170487995 + 17 0.0389999952 3.8754094636 + 18 0.1479999981 3.6170487995 + 19 0.2280000124 2.8597848722 + +Bond Coeffs + + 1 356.5988 1.4700 + 2 457.4592 1.0260 + 3 283.0924 1.5200 + 4 322.7158 1.5260 + 5 340.6175 1.1050 + 6 615.3220 1.2300 + 7 388.0000 1.3200 + 8 322.7158 1.5260 + 9 384.0000 1.4200 + 10 340.6175 1.1050 + 11 540.6336 0.9600 + 12 340.6175 1.1050 + 13 377.5752 1.4600 + 14 483.4512 1.0260 + 15 322.7158 1.5260 + 16 228.0000 1.8000 + 17 340.6175 1.1050 + 18 180.0000 2.0000 + 19 377.5752 1.4600 + 20 322.7158 1.5260 + 21 384.0000 1.4200 + 22 322.7158 1.5260 + 23 322.7158 1.5260 + 24 322.7158 1.5260 + 25 388.0000 1.3200 + 26 388.0000 1.3200 + 27 457.4592 1.0260 + 28 283.0924 1.5200 + 29 388.0000 1.3200 + 30 283.0924 1.5100 + 31 480.0000 1.3400 + 32 363.4164 1.0800 + 33 377.5752 1.4600 + 34 283.0924 1.5200 + 35 340.6175 1.1050 + 36 400.0000 1.3700 + 37 384.0000 1.3700 + 38 283.0924 1.5200 + 39 540.0000 1.2500 + +Angle Coeffs + + 1 41.6000 110.0000 + 2 36.0000 105.5000 + 3 46.6000 110.5000 + 4 50.0000 109.5000 + 5 45.0000 109.5000 + 6 50.0000 109.5000 + 7 44.4000 110.0000 + 8 57.3000 109.5000 + 9 68.0000 120.0000 + 10 68.0000 120.0000 + 11 53.5000 114.1000 + 12 70.0000 109.5000 + 13 46.6000 110.5000 + 14 44.4000 110.0000 + 15 70.0000 109.5000 + 16 57.0000 109.5000 + 17 44.4000 110.0000 + 18 58.5000 106.0000 + 19 44.4000 110.0000 + 20 39.5000 106.4000 + 21 111.0000 118.0000 + 22 35.0000 122.0000 + 23 37.5000 115.0000 + 24 50.0000 109.5000 + 25 50.0000 109.5000 + 26 51.5000 109.5000 + 27 46.6000 110.5000 + 28 50.0000 109.5000 + 29 44.4000 110.0000 + 30 62.0000 109.0000 + 31 45.0000 109.0000 + 32 44.4000 110.0000 + 33 39.5000 106.4000 + 34 75.0000 109.5000 + 35 37.0000 120.0000 + 36 111.0000 118.0000 + 37 50.0000 109.5000 + 38 51.5000 109.5000 + 39 44.4000 110.0000 + 40 46.6000 110.5000 + 41 46.6000 110.5000 + 42 70.0000 109.5000 + 43 57.0000 109.5000 + 44 58.5000 106.0000 + 45 46.6000 110.5000 + 46 46.6000 110.5000 + 47 44.4000 110.0000 + 48 46.6000 110.5000 + 49 44.4000 110.0000 + 50 44.4000 110.0000 + 51 44.4000 110.0000 + 52 46.6000 110.5000 + 53 46.6000 110.5000 + 54 50.0000 109.5000 + 55 44.4000 110.0000 + 56 44.4000 110.0000 + 57 111.0000 118.0000 + 58 102.0000 120.0000 + 59 102.0000 120.0000 + 60 37.5000 115.0000 + 61 33.0000 125.0000 + 62 46.6000 110.5000 + 63 45.0000 109.5000 + 64 68.0000 120.0000 + 65 68.0000 120.0000 + 66 53.5000 114.1000 + 67 37.5000 115.0000 + 68 46.6000 110.5000 + 69 44.4000 110.0000 + 70 90.0000 120.0000 + 71 44.2000 120.0000 + 72 37.0000 120.0000 + 73 46.6000 110.5000 + 74 111.0000 118.0000 + 75 35.0000 122.0000 + 76 50.0000 109.5000 + 77 45.0000 109.5000 + 78 51.5000 109.5000 + 79 39.5000 106.4000 + 80 68.0000 120.0000 + 81 53.5000 114.1000 + 82 46.6000 110.5000 + 83 145.0000 123.0000 + 84 122.8000 110.0000 + 85 50.0000 112.0000 + 86 60.0000 120.0000 + 87 50.0000 109.0000 + 88 46.6000 110.5000 + 89 50.0000 109.5000 + 90 45.0000 109.5000 + 91 145.0000 123.0000 + 92 68.0000 120.0000 + +Dihedral Coeffs + + 1 0.0889 1 3 + 2 0.0889 1 3 + 3 0.0889 1 3 + 4 0.0000 1 0 + 5 0.0000 1 0 + 6 0.0000 1 0 + 7 0.0000 1 0 + 8 0.0000 1 0 + 9 0.0000 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 3.8000 -1 2 + 20 1.8000 -1 2 + 21 3.2000 -1 2 + 22 1.2000 -1 2 + 23 0.1581 1 3 + 24 0.1581 1 3 + 25 0.1581 1 3 + 26 0.1300 1 3 + 27 0.1300 1 3 + 28 0.1300 1 3 + 29 0.0000 1 0 + 30 0.0000 1 0 + 31 0.0000 1 0 + 32 0.0000 1 0 + 33 0.0000 1 0 + 34 0.0000 1 0 + 35 0.0000 1 0 + 36 0.0000 1 0 + 37 0.1581 1 3 + 38 0.1581 1 3 + 39 0.1581 1 3 + 40 0.0000 1 0 + 41 0.0000 1 0 + 42 0.0000 1 0 + 43 0.0000 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 0.1400 1 3 + 51 0.1400 1 3 + 52 5.5000 1 2 + 53 3.8000 -1 2 + 54 3.2000 -1 2 + 55 0.0000 1 0 + 56 0.0000 1 0 + 57 0.0000 1 0 + 58 0.0000 1 0 + 59 0.0000 1 0 + 60 0.0000 1 0 + 61 0.0000 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 0.1300 1 3 + 75 0.1300 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 0.0000 1 0 + 90 0.0000 1 0 + 91 0.0000 1 0 + 92 0.0000 1 0 + 93 0.1581 1 3 + 94 0.1581 1 3 + 95 0.1581 1 3 + 96 0.0000 1 0 + 97 0.0000 1 0 + 98 3.4000 -1 2 + 99 3.4000 -1 2 +100 3.4000 -1 2 +101 0.1581 1 3 +102 0.1581 1 3 +103 0.1581 1 3 +104 0.0000 1 0 +105 0.0000 1 0 +106 0.0000 1 0 +107 0.0000 1 0 +108 1.5000 -1 2 +109 1.5000 -1 2 +110 0.1581 1 3 +111 0.1581 1 3 +112 0.1581 1 3 +113 0.0000 1 2 +114 0.0000 1 2 +115 3.0000 -1 2 +116 3.0000 -1 2 +117 3.0000 -1 2 +118 3.0000 -1 2 +119 3.0000 -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 3.8000 -1 2 +126 3.2000 -1 2 +127 0.0000 1 0 +128 0.0000 1 0 +129 0.0000 1 0 +130 0.0000 1 0 +131 0.0000 1 0 +132 0.0000 1 0 +133 0.0000 1 0 +134 0.0000 1 0 +135 3.2000 -1 2 +136 1.2000 -1 2 +137 0.1581 1 3 +138 0.1581 1 3 +139 0.0000 1 0 +140 0.0000 1 0 +141 0.0000 1 0 +142 2.2500 -1 2 +143 2.2500 -1 2 +144 3.0000 -1 2 +145 3.0000 -1 2 +146 0.7500 -1 2 +147 0.0000 1 0 +148 0.0000 1 0 +149 0.0000 1 0 +150 0.0000 1 0 +151 0.0000 1 0 +152 0.0000 1 0 +153 0.1581 1 3 +154 0.1581 1 3 + +Improper Coeffs + + 1 10.0000 -1 2 + 2 0.0500 -1 2 + 3 0.0500 -1 2 + 4 10.0000 -1 2 + 5 0.0500 -1 2 + 6 10.0000 -1 2 + 7 0.0500 -1 2 + 8 0.3700 -1 2 + 9 0.3700 -1 2 + 10 0.0500 -1 2 + 11 10.0000 -1 2 + 12 11.6000 -1 2 + 13 0.0000 -1 2 + 14 11.6000 -1 2 + +Atoms + + 1 1 1 -0.500000 17.047000885 14.098999977 3.625000000 + 2 1 2 0.360000 16.238992691 14.681707382 3.886676073 + 3 1 2 0.360000 17.917675018 14.581335068 3.889913321 + 4 1 2 0.360000 17.039421082 13.939416885 2.607465982 + 5 1 3 0.320000 16.966999054 12.784000397 4.337999821 + 6 1 4 0.100000 16.972635269 11.928232193 3.662923098 + 7 1 5 0.380000 15.685000420 12.755000114 5.132999897 + 8 1 6 -0.380000 15.267999649 13.824999809 5.593999863 + 9 1 7 -0.070000 18.170000076 12.703000069 5.336999893 + 10 1 4 0.100000 18.120826721 13.621001244 5.922624588 + 11 1 8 -0.380000 19.333999634 12.829000473 4.462999821 + 12 1 9 0.350000 19.691650391 13.794054985 4.503693104 + 13 1 10 -0.300000 18.149999619 11.545999527 6.303999901 + 14 1 4 0.100000 19.007284164 11.616475105 6.973474979 + 15 1 4 0.100000 17.230155945 11.575787544 6.888035774 + 16 1 4 0.100000 18.198083878 10.608263016 5.750428200 + 17 2 11 -0.500000 15.114999771 11.555000305 5.264999866 + 18 2 2 0.280000 15.528337479 10.717791557 4.830105782 + 19 2 3 0.120000 13.855999947 11.468999863 6.065999985 + 20 2 4 0.100000 13.508913994 12.491562843 6.214313030 + 21 2 5 0.380000 14.163999557 10.784999847 7.379000187 + 22 2 6 -0.380000 14.993000031 9.862000465 7.442999840 + 23 2 7 -0.070000 12.732000351 10.711000443 5.261000156 + 24 2 4 0.100000 11.753349304 10.621357918 5.732493877 + 25 2 8 -0.380000 13.307999611 9.439000130 4.926000118 + 26 2 9 0.350000 12.585855484 8.833214760 4.510751247 + 27 2 10 -0.300000 12.484000206 11.442000389 3.894999981 + 28 2 4 0.100000 11.803796768 10.849267006 3.283370495 + 29 2 4 0.100000 12.044157028 12.421771049 4.081242085 + 30 2 4 0.100000 13.431519508 11.563512802 3.370076180 + 31 3 11 -0.500000 13.487999916 11.241000175 8.416999817 + 32 3 2 0.280000 12.810626030 12.002311707 8.267102242 + 33 3 3 0.120000 13.659999847 10.706999779 9.786999702 + 34 3 4 0.100000 14.238283157 9.783084869 9.778588295 + 35 3 5 0.380000 12.269000053 10.430999756 10.322999954 + 36 3 6 -0.380000 11.392999649 11.307999611 10.185000420 + 37 3 12 -0.300000 14.368000031 11.748000145 10.690999985 + 38 3 4 0.100000 13.670405388 12.570071220 10.851186752 + 39 3 4 0.100000 14.606354713 11.254445076 11.633172989 + 40 3 13 0.100000 15.885000229 12.425999641 10.015999794 + 41 4 11 -0.500000 12.019000053 9.272000313 10.928000450 + 42 4 2 0.280000 12.770128250 8.579818726 11.060630798 + 43 4 3 0.120000 10.645999908 8.991000175 11.407999992 + 44 4 4 0.100000 10.045209885 9.855814934 11.126492500 + 45 4 5 0.380000 10.654000282 8.793000221 12.918999672 + 46 4 6 -0.380000 11.659000397 8.295999527 13.491000175 + 47 4 12 -0.300000 10.057000160 7.751999855 10.682000160 + 48 4 4 0.100000 10.731808662 6.925758839 10.905740738 + 49 4 4 0.100000 9.122684479 7.521792412 11.194015503 + 50 4 13 0.100000 9.836999893 8.017999649 8.904000282 + 51 5 11 -0.420000 9.560999870 9.107999802 13.562999725 + 52 5 3 0.060000 9.447999954 9.034000397 15.012000084 + 53 5 4 0.100000 10.341467857 9.534400940 15.385380745 + 54 5 12 0.060000 8.366000175 9.803999901 12.958000183 + 55 5 4 0.100000 8.002507210 9.270477295 12.079748154 + 56 5 4 0.100000 8.616027832 10.819077492 12.649448395 + 57 5 5 0.380000 9.288000107 7.670000076 15.605999947 + 58 5 6 -0.380000 9.489999771 7.519000053 16.819000244 + 59 5 12 -0.200000 8.229999542 9.956999779 15.345000267 + 60 5 4 0.100000 7.714309216 9.644173622 16.252912521 + 61 5 4 0.100000 8.527364731 10.997467041 15.475772858 + 62 5 12 -0.200000 7.337999821 9.786000252 14.114000320 + 63 5 4 0.100000 6.782078266 8.848659515 14.135046959 + 64 5 4 0.100000 6.614880562 10.595389366 14.013560295 + 65 6 11 -0.500000 8.875000000 6.685999870 14.795999527 + 66 6 2 0.280000 8.693690300 6.898229599 13.804543495 + 67 6 3 0.120000 8.673000336 5.314000130 15.279000282 + 68 6 4 0.100000 9.487320900 5.098019123 15.970617294 + 69 6 5 0.380000 8.753000259 4.375999928 14.083000183 + 70 6 6 -0.380000 8.725999832 4.857999802 12.923000336 + 71 6 12 -0.170000 7.340000153 5.120999813 15.996000290 + 72 6 4 0.100000 7.303732872 4.135610104 16.460533142 + 73 6 4 0.100000 7.204785347 5.896010399 16.750438690 + 74 6 8 -0.380000 6.274000168 5.219999790 15.031000137 + 75 6 9 0.350000 6.086399078 6.211903572 14.826469421 + 76 7 11 -0.500000 8.880999565 3.075000048 14.357999802 + 77 7 2 0.280000 8.958233833 2.761164188 15.335978508 + 78 7 3 0.120000 8.911999702 2.082999945 13.258000374 + 79 7 4 0.100000 9.752125740 2.304961205 12.599957466 + 80 7 5 0.380000 7.580999851 2.089999914 12.505999565 + 81 7 6 -0.380000 7.670000076 2.030999899 11.244999886 + 82 7 7 -0.100000 9.206999779 0.676999986 13.923999786 + 83 7 4 0.100000 8.631069183 0.572530746 14.843504906 + 84 7 12 -0.200000 10.713999748 0.702000022 14.312000275 + 85 7 4 0.100000 11.291265488 0.728613675 13.387794495 + 86 7 4 0.100000 10.887344360 1.603095889 14.900283813 + 87 7 10 -0.300000 8.810999870 -0.476999998 12.968999863 + 88 7 4 0.100000 9.032923698 -1.433422685 13.442394257 + 89 7 4 0.100000 7.744652271 -0.418968171 12.750744820 + 90 7 4 0.100000 9.376438141 -0.391609550 12.041049957 + 91 7 10 -0.300000 11.185000420 -0.515999973 15.142000198 + 92 7 4 0.100000 11.020709038 -1.430322766 14.571805000 + 93 7 4 0.100000 12.246717453 -0.414458960 15.366830826 + 94 7 4 0.100000 10.619837761 -0.562440276 16.072879791 + 95 8 11 -0.500000 6.458000183 2.161999941 13.159000397 + 96 8 2 0.280000 6.476118088 2.187154531 14.188533783 + 97 8 3 0.120000 5.144999981 2.209000111 12.453000069 + 98 8 4 0.100000 5.026936531 1.265246391 11.920561790 + 99 8 5 0.380000 5.114999771 3.378999949 11.461000443 + 100 8 6 -0.380000 4.664000034 3.267999887 10.343000412 + 101 8 7 -0.100000 3.994999886 2.354000092 13.477999687 + 102 8 4 0.100000 4.418568611 3.051678419 14.200449944 + 103 8 10 -0.300000 2.716000080 2.891000032 12.869000435 + 104 8 4 0.100000 1.981043458 3.059607983 13.656088829 + 105 8 4 0.100000 2.923026085 3.831490993 12.358395576 + 106 8 4 0.100000 2.322393417 2.168816090 12.153719902 + 107 8 10 -0.300000 3.757999897 1.031999946 14.208000183 + 108 8 4 0.100000 3.374393702 0.292122275 13.505486488 + 109 8 4 0.100000 4.697329521 0.676970363 14.631930351 + 110 8 4 0.100000 3.033046246 1.182916164 15.007855415 + 111 9 11 -0.500000 5.605999947 4.546000004 11.940999985 + 112 9 2 0.280000 5.984637260 4.591287613 12.897809029 + 113 9 3 0.120000 5.598000050 5.767000198 11.081999779 + 114 9 4 0.100000 4.565777779 5.921326160 10.767674446 + 115 9 5 0.380000 6.440999985 5.526999950 9.850000381 + 116 9 6 -0.380000 6.052000046 5.933000088 8.744000435 + 117 9 10 -0.300000 6.021999836 6.977000237 11.890999794 + 118 9 4 0.100000 5.950239658 7.871601582 11.272420883 + 119 9 4 0.100000 5.369528770 7.081964016 12.757813454 + 120 9 4 0.100000 7.051515102 6.848640919 12.225253105 + 121 10 11 -0.500000 7.646999836 4.908999920 10.005000114 + 122 10 2 0.280000 7.968383789 4.648912430 10.948380470 + 123 10 3 0.120000 8.496000290 4.609000206 8.836999893 + 124 10 4 0.100000 8.672454834 5.551135063 8.318015099 + 125 10 5 0.380000 7.797999859 3.608999968 7.875999928 + 126 10 6 -0.380000 7.877999783 3.778000116 6.651000023 + 127 10 12 -0.200000 9.847000122 4.019999981 9.305000305 + 128 10 4 0.110000 10.292553902 4.780714035 9.946011543 + 129 10 4 0.110000 9.592742920 3.191395044 9.965959549 + 130 10 12 -0.200000 10.751999855 3.607000113 8.149000168 + 131 10 4 0.130000 11.631093979 3.136696339 8.589575768 + 132 10 4 0.130000 10.187005997 2.897431850 7.544521332 + 133 10 12 -0.160000 11.225999832 4.698999882 7.243999958 + 134 10 4 0.130000 11.795847893 4.300052166 6.404825211 + 135 10 4 0.130000 10.397437096 5.319350719 6.902313709 + 136 10 11 -0.560000 12.142999649 5.571000099 8.034999847 + 137 10 14 0.380000 12.758000374 6.609000206 7.442999840 + 138 10 15 -0.560000 12.538999557 6.932000160 6.157999992 + 139 10 2 0.280000 11.887275696 6.371951103 5.590105534 + 140 10 2 0.280000 13.022671700 7.739827156 5.740416050 + 141 10 15 -0.560000 13.600999832 7.322000027 8.201999664 + 142 10 2 0.280000 13.756224632 7.059009075 9.185687065 + 143 10 2 0.280000 14.093895912 8.133021355 7.801752567 + 144 11 11 -0.500000 7.185999870 2.582000017 8.444999695 + 145 11 2 0.280000 7.181996822 2.472300768 9.469133377 + 146 11 3 0.120000 6.500000000 1.583999991 7.565000057 + 147 11 4 0.100000 7.232992172 1.158654571 6.879504681 + 148 11 5 0.380000 5.381999969 2.312999964 6.772999763 + 149 11 6 -0.380000 5.212999821 2.016000032 5.557000160 + 150 11 12 -0.170000 5.907999992 0.462000012 8.399999619 + 151 11 4 0.100000 5.275885105 0.867496729 9.190001488 + 152 11 4 0.100000 5.339412212 -0.222457558 7.770455360 + 153 11 8 -0.380000 6.989999771 -0.272000015 9.012000084 + 154 11 9 0.350000 6.754035950 -0.477917194 9.993233681 + 155 12 11 -0.500000 4.647999763 3.181999922 7.446000099 + 156 12 2 0.280000 4.830713749 3.344167471 8.446608543 + 157 12 3 0.120000 3.545000076 3.934999943 6.750999928 + 158 12 4 0.100000 2.931945086 3.139469147 6.327450275 + 159 12 5 0.380000 4.106999874 4.850999832 5.690999985 + 160 12 6 -0.380000 3.536000013 5.000999928 4.617000103 + 161 12 12 -0.200000 2.663000107 4.677000046 7.748000145 + 162 12 4 0.100000 3.340831280 5.294844151 8.336993217 + 163 12 4 0.100000 2.070847750 5.373784065 7.154748440 + 164 12 5 0.380000 1.802000046 3.734999895 8.609999657 + 165 12 6 -0.380000 1.567000031 2.612999916 8.164999962 + 166 12 15 -0.560000 1.394000053 4.251999855 9.767000198 + 167 12 2 0.280000 1.661958218 5.212530613 10.024837494 + 168 12 2 0.280000 0.810311615 3.691485643 10.404206276 + 169 13 11 -0.500000 5.258999825 5.498000145 6.005000114 + 170 13 2 0.280000 5.665558815 5.373039246 6.943080425 + 171 13 3 0.120000 5.928999901 6.357999802 5.054999828 + 172 13 4 0.100000 5.242126465 7.176824093 4.840915680 + 173 13 5 0.380000 6.303999901 5.578000069 3.799000025 + 174 13 6 -0.380000 6.136000156 6.072000027 2.653000116 + 175 13 12 -0.200000 7.183000088 6.993999958 5.754000187 + 176 13 4 0.100000 6.822110653 7.422051907 6.689217091 + 177 13 4 0.100000 7.827757359 6.160566807 6.032885551 + 178 13 16 0.000000 7.883999825 8.005999565 4.882999897 + 179 13 16 -0.100000 8.906000137 7.585999966 4.026999950 + 180 13 4 0.100000 9.200509071 6.536970615 3.996972561 + 181 13 16 -0.100000 7.532000065 9.373000145 4.982999802 + 182 13 4 0.100000 6.777885437 9.706417084 5.695912361 + 183 13 16 -0.100000 9.560000420 8.538999557 3.194000006 + 184 13 4 0.100000 10.356478691 8.246096611 2.509945869 + 185 13 16 -0.100000 8.175999641 10.281000137 4.144999981 + 186 13 4 0.100000 7.907211304 11.336964607 4.173122406 + 187 13 16 -0.100000 9.140999794 9.845000267 3.292000055 + 188 13 4 0.100000 9.614526749 10.580624580 2.641823530 + 189 14 11 -0.500000 6.900000095 4.389999866 3.989000082 + 190 14 2 0.280000 7.056817055 4.026083469 4.939722538 + 191 14 3 0.120000 7.330999851 3.607000113 2.790999889 + 192 14 4 0.100000 8.025202751 4.266238213 2.269859314 + 193 14 5 0.380000 6.116000175 3.210000038 1.914999962 + 194 14 6 -0.380000 6.239999771 3.144000053 0.684000015 + 195 14 12 -0.200000 8.145000458 2.404000044 3.240000010 + 196 14 4 0.100000 7.607684612 1.901341796 4.044192791 + 197 14 4 0.100000 8.238607407 1.714848042 2.400710344 + 198 14 5 0.380000 9.555000305 2.855999947 3.730000019 + 199 14 6 -0.380000 10.012999535 3.894999981 3.322999954 + 200 14 15 -0.560000 10.119999886 1.955999970 4.539000034 + 201 14 2 0.280000 9.602790833 1.105753064 4.804471970 + 202 14 2 0.280000 11.072957993 2.112127066 4.897321224 + 203 15 11 -0.500000 4.993000031 2.927000046 2.571000099 + 204 15 2 0.280000 4.955123901 2.932416916 3.600289106 + 205 15 3 0.120000 3.782000065 2.598999977 1.741999984 + 206 15 4 0.100000 4.121348858 1.813766837 1.066462040 + 207 15 5 0.380000 3.296000004 3.871000051 1.003999949 + 208 15 6 -0.380000 2.947000027 3.816999912 -0.188999996 + 209 15 7 -0.100000 2.697999954 1.952999949 2.608000040 + 210 15 4 0.100000 2.505213737 2.550559521 3.498986244 + 211 15 10 -0.300000 1.383999944 1.825999975 1.805999994 + 212 15 4 0.100000 0.627347350 1.339950681 2.421900034 + 213 15 4 0.100000 1.035640240 2.818121433 1.518877268 + 214 15 4 0.100000 1.560454965 1.230180860 0.910475850 + 215 15 10 -0.300000 3.174000025 0.532999992 3.005000114 + 216 15 4 0.100000 3.344338417 -0.058414809 2.105381727 + 217 15 4 0.100000 4.101772785 0.605659664 3.572501659 + 218 15 4 0.100000 2.411232710 0.051358268 3.616807222 + 219 16 11 -0.500000 3.321000099 4.986999989 1.720000029 + 220 16 2 0.280000 3.642014980 4.956790447 2.698231459 + 221 16 3 0.120000 2.890000105 6.284999847 1.126000047 + 222 16 4 0.100000 1.819724441 6.204565048 0.935894310 + 223 16 5 0.380000 3.687000036 6.597000122 -0.111000001 + 224 16 6 -0.380000 3.200000048 7.146999836 -1.103000045 + 225 16 12 -0.300000 3.039000034 7.368999958 2.240000010 + 226 16 4 0.100000 2.427302361 7.046223164 3.082461596 + 227 16 4 0.100000 4.076938152 7.344151497 2.571914196 + 228 16 13 0.100000 2.559000015 9.013999939 1.649000049 + 229 17 11 -0.500000 4.997000217 6.227000237 -0.100000001 + 230 17 2 0.280000 5.366806507 5.742030144 0.730028629 + 231 17 3 0.120000 5.894999981 6.488999844 -1.213000059 + 232 17 4 0.100000 5.606140137 7.505477905 -1.480268955 + 233 17 5 0.380000 5.737999916 5.559999943 -2.408999920 + 234 17 6 -0.380000 6.228000164 5.901000023 -3.506999969 + 235 17 12 -0.200000 7.369999886 6.506999969 -0.731000006 + 236 17 4 0.110000 7.554117680 5.576966763 -0.193190947 + 237 17 4 0.110000 8.006169319 6.572014809 -1.613701701 + 238 17 12 -0.200000 7.717000008 7.686999798 0.206000000 + 239 17 4 0.130000 6.892404079 7.845237732 0.901055515 + 240 17 4 0.130000 8.617112160 7.442208767 0.769892812 + 241 17 12 -0.160000 7.948999882 8.946999550 -0.615000010 + 242 17 4 0.130000 7.120620728 9.063755989 -1.313753128 + 243 17 4 0.130000 7.958537579 9.803778648 0.058749799 + 244 17 11 -0.560000 9.211999893 8.855999947 -1.337000012 + 245 17 14 0.380000 9.536999702 9.532999992 -2.430999994 + 246 17 15 -0.560000 8.659000397 10.350000381 -3.032000065 + 247 17 2 0.280000 7.687877178 10.401560783 -2.692646742 + 248 17 2 0.280000 8.956042290 10.925786018 -3.832710981 + 249 17 15 -0.560000 10.793000221 9.491000175 -2.898999929 + 250 17 2 0.280000 11.487204552 8.872345924 -2.456000090 + 251 17 2 0.280000 11.063426018 10.077307701 -3.701504469 + 252 18 11 -0.500000 5.051000118 4.410999775 -2.203999996 + 253 18 2 0.280000 4.617259026 4.215945244 -1.290368676 + 254 18 3 0.120000 4.933000088 3.430999994 -3.325999975 + 255 18 4 0.100000 5.980045319 3.132587433 -3.378404140 + 256 18 5 0.380000 4.396999836 4.013999939 -4.619999886 + 257 18 6 -0.380000 4.987999916 3.755000114 -5.686999798 + 258 18 12 -0.200000 4.196000099 2.184000015 -2.862999916 + 259 18 4 0.100000 3.339328766 2.530950308 -2.285211325 + 260 18 4 0.100000 3.882649422 1.660040379 -3.765982628 + 261 18 7 -0.100000 4.960000038 1.177999973 -1.991000056 + 262 18 4 0.100000 5.379372120 1.654240489 -1.104759574 + 263 18 10 -0.300000 3.907000065 0.097000003 -1.633999944 + 264 18 4 0.100000 4.372385025 -0.676563323 -1.023166656 + 265 18 4 0.100000 3.089181185 0.555318415 -1.077927470 + 266 18 4 0.100000 3.518241882 -0.348654836 -2.549619913 + 267 18 10 -0.300000 6.129000187 0.606000006 -2.767999887 + 268 18 4 0.100000 5.767732143 0.166402578 -3.697698832 + 269 18 4 0.100000 6.839241505 1.401178122 -2.994605541 + 270 18 4 0.100000 6.621874809 -0.161501810 -2.171245098 + 271 19 11 -0.420000 3.328999996 4.795000076 -4.543000221 + 272 19 3 0.060000 2.792000055 5.375999928 -5.796999931 + 273 19 4 0.100000 2.750592709 4.562232971 -6.520994663 + 274 19 12 0.060000 2.421000004 4.940999985 -3.407999992 + 275 19 4 0.100000 2.893075705 5.502179623 -2.601574659 + 276 19 4 0.100000 2.129873276 3.967023134 -3.014662504 + 277 19 5 0.380000 3.572999954 6.539999962 -6.322000027 + 278 19 6 -0.380000 3.259999990 7.045000076 -7.421999931 + 279 19 12 -0.200000 1.358000040 5.765999794 -5.472000122 + 280 19 4 0.100000 1.137144327 6.795158386 -5.755116940 + 281 19 4 0.100000 0.636163235 5.061525822 -5.885241508 + 282 19 12 -0.200000 1.223000050 5.693999767 -3.993000031 + 283 19 4 0.100000 1.192069173 6.702612400 -3.580879211 + 284 19 4 0.100000 0.303467065 5.167813301 -3.736705542 + 285 20 11 -0.500000 4.565000057 7.046999931 -5.559000015 + 286 20 2 0.280000 4.763685703 6.625352859 -4.640502453 + 287 20 17 0.020000 5.366000175 8.190999985 -6.018000126 + 288 20 4 0.100000 6.411324024 7.914688587 -5.879978657 + 289 20 4 0.100000 5.204787731 8.272821426 -7.092902660 + 290 20 5 0.380000 5.006999969 9.480999947 -5.280000210 + 291 20 6 -0.380000 5.534999847 10.510000229 -5.730000019 + 292 21 11 -0.500000 4.181000233 9.437999725 -4.262000084 + 293 21 2 0.280000 3.805485964 8.521671295 -3.978747845 + 294 21 3 0.120000 3.766999960 10.609000206 -3.513000011 + 295 21 4 0.100000 3.186850548 11.287978172 -4.137912750 + 296 21 5 0.380000 5.017000198 11.397000313 -3.042000055 + 297 21 6 -0.380000 5.947000027 10.756999969 -2.523000002 + 298 21 7 -0.070000 2.992000103 10.187999725 -2.224999905 + 299 21 4 0.100000 3.722551346 9.746408463 -1.547215223 + 300 21 8 -0.380000 2.051000118 9.144000053 -2.622999907 + 301 21 9 0.350000 1.135602355 9.567562103 -2.831667185 + 302 21 10 -0.300000 2.259999990 11.348999977 -1.550999999 + 303 21 4 0.100000 1.741620898 10.986124992 -0.663473487 + 304 21 4 0.100000 2.980043650 12.114913940 -1.262877345 + 305 21 4 0.100000 1.535783529 11.774766922 -2.245502472 + 306 22 11 -0.420000 4.971000195 12.703000069 -3.176000118 + 307 22 3 0.060000 6.143000126 13.512999535 -2.696000099 + 308 22 4 0.100000 7.038496494 13.344851494 -3.294257641 + 309 22 12 0.060000 3.963999987 13.567000389 -3.811000109 + 310 22 4 0.100000 3.145355940 13.595741272 -3.091906309 + 311 22 4 0.100000 3.722736835 13.055393219 -4.742746353 + 312 22 5 0.380000 6.400000095 13.232999802 -1.225000024 + 313 22 6 -0.380000 5.485000134 13.060999870 -0.381999999 + 314 22 12 -0.200000 5.703000069 14.968999863 -2.920000076 + 315 22 4 0.100000 5.180837631 15.406009674 -2.068842649 + 316 22 4 0.100000 6.486554623 15.606681824 -3.329272270 + 317 22 12 -0.200000 4.676000118 14.892999649 -3.996000051 + 318 22 4 0.100000 3.913127184 15.665482521 -3.899067879 + 319 22 4 0.100000 5.117558002 14.866248131 -4.992198467 + 320 23 11 -0.500000 7.728000164 13.296999931 -0.921000004 + 321 23 2 0.280000 8.435604095 13.473001480 -1.648475647 + 322 23 3 0.120000 8.114000320 13.102999687 0.500000000 + 323 23 4 0.100000 7.816065788 12.094260216 0.785972416 + 324 23 5 0.380000 7.427000046 14.072999954 1.409999967 + 325 23 6 -0.380000 7.035999775 13.682000160 2.539999962 + 326 23 12 -0.200000 9.647999763 13.284999847 0.660000026 + 327 23 4 0.100000 9.905550957 14.228507996 0.178793058 + 328 23 4 0.100000 9.841214180 13.411215782 1.725287557 + 329 23 12 -0.200000 10.439999580 12.093000412 0.063000001 + 330 23 4 0.100000 9.979146957 11.185737610 0.453625947 + 331 23 4 0.100000 10.252198219 12.100539207 -1.010673165 + 332 23 5 0.380000 11.940999985 12.170000076 0.391000003 + 333 23 6 -0.350000 12.416000366 13.225000381 0.680999994 + 334 23 8 -0.380000 12.538999557 11.069999695 0.291999996 + 335 23 9 0.350000 11.852339745 10.318097115 0.136945918 + 336 24 11 -0.500000 7.211999893 15.333999634 0.966000021 + 337 24 2 0.280000 7.454528332 15.605654716 0.002525384 + 338 24 3 0.120000 6.613999844 16.316999435 1.912999988 + 339 24 4 0.100000 7.281579018 16.350204468 2.774008274 + 340 24 5 0.380000 5.211999893 15.935999870 2.349999905 + 341 24 6 -0.380000 4.782000065 16.166000366 3.494999886 + 342 24 10 -0.300000 6.605000019 17.694999695 1.246000051 + 343 24 4 0.100000 6.237848759 18.439016342 1.952922821 + 344 24 4 0.100000 7.617130280 17.956361771 0.937162876 + 345 24 4 0.100000 5.953601360 17.672107697 0.372354269 + 346 25 11 -0.500000 4.445000172 15.317999840 1.404999971 + 347 25 2 0.280000 4.817237854 15.149471283 0.459517360 + 348 25 3 0.120000 3.073999882 14.894000053 1.756000042 + 349 25 4 0.100000 2.651019573 15.738821983 2.299565554 + 350 25 5 0.380000 3.085000038 13.642999649 2.644999981 + 351 25 6 -0.380000 2.315000057 13.522999763 3.578000069 + 352 25 7 -0.100000 2.203999996 14.637000084 0.462000012 + 353 25 4 0.100000 2.766484499 14.064008713 -0.275151134 + 354 25 12 -0.200000 1.815000057 16.048000336 -0.128999993 + 355 25 4 0.100000 2.730222702 16.635150909 -0.204643890 + 356 25 4 0.100000 1.443681121 15.888158798 -1.141261339 + 357 25 10 -0.300000 0.902999997 13.864000320 0.810999990 + 358 25 4 0.100000 0.304098606 13.734000206 -0.090398379 + 359 25 4 0.100000 1.159095764 12.886850357 1.220502138 + 360 25 4 0.100000 0.331401974 14.427850723 1.548189402 + 361 25 10 -0.300000 0.755999982 16.760999680 0.757000029 + 362 25 4 0.100000 1.158126354 16.905153275 1.759802103 + 363 25 4 0.100000 0.510290921 17.729721069 0.321907312 + 364 25 4 0.100000 -0.144283146 16.148948669 0.811632454 + 365 26 11 -0.500000 4.032000065 12.763999939 2.312999964 + 366 26 2 0.280000 4.636651039 12.911288261 1.492266655 + 367 26 3 0.120000 4.179999828 11.548999786 3.187000036 + 368 26 4 0.100000 3.168948889 11.146821976 3.251257181 + 369 26 5 0.380000 4.631999969 11.944000244 4.596000195 + 370 26 6 -0.380000 4.227000237 11.251999855 5.546999931 + 371 26 12 -0.300000 5.038000107 10.517999649 2.539000034 + 372 26 4 0.100000 5.986673355 10.992624283 2.288298368 + 373 26 4 0.100000 5.186637402 9.715300560 3.261275530 + 374 26 13 0.100000 4.348999977 9.793999672 1.021999955 + 375 27 11 -0.500000 5.407999992 13.012000084 4.693999767 + 376 27 2 0.280000 5.691634178 13.513016701 3.839930773 + 377 27 3 0.120000 5.879000187 13.501999855 6.026000023 + 378 27 4 0.100000 6.445541859 12.670074463 6.444367886 + 379 27 5 0.380000 4.696000099 13.907999992 6.881999969 + 380 27 6 -0.380000 4.527999878 13.421999931 8.024999619 + 381 27 10 -0.300000 6.880000114 14.614999771 5.829999924 + 382 27 4 0.100000 7.267490864 14.930619240 6.798676968 + 383 27 4 0.100000 7.702079296 14.259757042 5.208639622 + 384 27 4 0.100000 6.394177914 15.459349632 5.340969563 + 385 28 11 -0.500000 3.826999903 14.802000046 6.357999802 + 386 28 2 0.280000 3.955853701 15.176399231 5.407146454 + 387 28 3 0.120000 2.690999985 15.220999718 7.193999767 + 388 28 4 0.100000 3.191283464 15.484881401 8.125762939 + 389 28 5 0.380000 1.672000051 14.131999969 7.434000015 + 390 28 6 -0.380000 0.947000027 14.112000465 8.468000412 + 391 28 7 -0.070000 1.985999942 16.520000458 6.613999844 + 392 28 4 0.100000 1.055821180 16.708566666 7.150013447 + 393 28 8 -0.380000 1.664000034 16.221000671 5.230000019 + 394 28 9 0.350000 1.387834191 17.087430954 4.746335030 + 395 28 10 -0.300000 2.914000034 17.739000320 6.699999809 + 396 28 4 0.100000 2.420290470 18.604087830 6.257310867 + 397 28 4 0.100000 3.144372940 17.947925568 7.744690895 + 398 28 4 0.100000 3.837480545 17.532133102 6.159175873 + 399 29 11 -0.500000 1.621000051 13.189999580 6.511000156 + 400 29 2 0.280000 2.223951578 13.259345055 5.678810120 + 401 29 3 0.120000 0.714999974 12.045000076 6.657000065 + 402 29 4 0.100000 -0.294524491 12.413607597 6.838903904 + 403 29 5 0.380000 1.125000000 11.125000000 7.815000057 + 404 29 6 -0.380000 0.286000013 10.631999969 8.545000076 + 405 29 12 -0.200000 0.754999995 11.229000092 5.322000027 + 406 29 4 0.100000 0.514248192 11.922528267 4.516296864 + 407 29 4 0.100000 1.786919236 10.911371231 5.172484398 + 408 29 16 0.000000 -0.202999994 10.043999672 5.354000092 + 409 29 16 -0.100000 -1.547000051 10.336999893 5.644999981 + 410 29 4 0.100000 -1.844175816 11.365451813 5.850120068 + 411 29 16 -0.100000 0.193000004 8.750000000 5.099999905 + 412 29 4 0.100000 1.231727839 8.520407677 4.862445831 + 413 29 16 -0.100000 -2.496000051 9.329000473 5.672999859 + 414 29 4 0.100000 -3.542724609 9.551148415 5.880649567 + 415 29 16 -0.100000 -0.800999999 7.704999924 5.156000137 + 416 29 4 0.100000 -0.521442473 6.666428089 4.979036331 + 417 29 16 0.030000 -2.078999996 8.031000137 5.429999828 + 418 29 8 -0.380000 -3.096999884 7.057000160 5.458000183 + 419 29 9 0.350000 -4.016462326 7.520978928 5.472573757 + 420 30 11 -0.500000 2.470000029 10.984000206 7.994999886 + 421 30 2 0.280000 3.124760151 11.572608948 7.460463524 + 422 30 3 0.120000 2.986000061 9.994000435 8.949999809 + 423 30 4 0.100000 2.109365702 9.410336494 9.230978012 + 424 30 5 0.380000 3.608999968 10.505000114 10.229999542 + 425 30 6 -0.380000 3.766000032 9.715000153 11.185999870 + 426 30 7 -0.070000 4.076000214 9.102999687 8.225000381 + 427 30 4 0.100000 4.516047001 8.447491646 8.976511002 + 428 30 8 -0.380000 5.125000000 10.027000427 7.823999882 + 429 30 9 0.350000 5.989885330 9.809993744 8.339540482 + 430 30 10 -0.300000 3.493000031 8.324000359 7.034999847 + 431 30 4 0.100000 4.283595562 7.746788025 6.555538177 + 432 30 4 0.100000 2.714145184 7.648486614 7.388787270 + 433 30 4 0.100000 3.067262888 9.023551941 6.315641403 + 434 31 11 -0.500000 3.983999968 11.763999939 10.241000175 + 435 31 2 0.280000 3.725119591 12.370410919 9.449706078 + 436 31 17 0.020000 4.769000053 12.336000443 11.359999657 + 437 31 4 0.100000 4.444449425 13.369131088 11.484130859 + 438 31 4 0.100000 4.479221344 11.798232079 12.262736320 + 439 31 5 0.380000 6.255000114 12.243000031 11.105999947 + 440 31 6 -0.380000 7.037000179 12.750000000 11.954000473 + 441 32 11 -0.500000 6.710000038 11.630999565 9.991999626 + 442 32 2 0.280000 6.054100990 11.116460800 9.387064934 + 443 32 3 0.120000 8.140000343 11.694000244 9.635000229 + 444 32 4 0.100000 8.678412437 11.410507202 10.539347649 + 445 32 5 0.380000 8.500000000 13.140999794 9.206000328 + 446 32 6 -0.380000 7.580999851 13.949000359 8.944000244 + 447 32 12 -0.300000 8.503999710 10.685999870 8.529999733 + 448 32 4 0.100000 7.987734795 10.995699883 7.621343136 + 449 32 4 0.100000 9.584586143 10.726516724 8.392916679 + 450 32 13 0.100000 8.048000336 8.987000465 8.880999565 + 451 33 11 -0.500000 9.793000221 13.409999847 9.173000336 + 452 33 2 0.280000 10.471553802 12.667460442 9.394585609 + 453 33 3 0.120000 10.279999733 14.760000229 8.822999954 + 454 33 4 0.100000 9.389740944 15.283022881 8.473735809 + 455 33 5 0.380000 11.345999718 14.657999992 7.743000031 + 456 33 6 -0.380000 11.970999718 13.583000183 7.552000046 + 457 33 7 -0.100000 10.789999962 15.534999847 10.085000038 + 458 33 4 0.100000 11.123229027 16.501873016 9.707884789 + 459 33 12 -0.200000 12.059000015 14.803000450 10.670999527 + 460 33 4 0.100000 11.743847847 13.842393875 11.078448296 + 461 33 4 0.100000 12.756343842 14.617484093 9.854057312 + 462 33 10 -0.300000 9.684000015 15.685999870 11.137999535 + 463 33 4 0.100000 10.058896065 16.270494461 11.978191376 + 464 33 4 0.100000 8.827452660 16.194667816 10.695638657 + 465 33 4 0.100000 9.378940582 14.700247765 11.489184380 + 466 33 10 -0.300000 12.732999802 15.675999641 11.781000137 + 467 33 4 0.100000 12.021772385 15.850844383 12.588270187 + 468 33 4 0.100000 13.606328964 15.155009270 12.173381805 + 469 33 4 0.100000 13.041068077 16.631135941 11.355658531 + 470 34 11 -0.500000 11.489999771 15.772999763 7.038000107 + 471 34 2 0.280000 10.853153229 16.566915512 7.196191311 + 472 34 3 0.120000 12.552000046 15.876999855 6.035999775 + 473 34 4 0.100000 13.043725967 14.912866592 5.906565666 + 474 34 5 0.380000 13.590000153 16.916999817 6.559999943 + 475 34 6 -0.380000 13.168000221 18.006000519 6.945000172 + 476 34 7 -0.100000 11.987000465 16.360000610 4.681000233 + 477 34 4 0.100000 11.502662659 17.321004868 4.854168892 + 478 34 12 -0.200000 10.913999557 15.338000298 4.163000107 + 479 34 4 0.100000 11.380437851 14.426782608 3.788544178 + 480 34 4 0.100000 10.170696259 15.118617058 4.929467201 + 481 34 10 -0.300000 13.130999565 16.517000198 3.628999949 + 482 34 4 0.100000 12.714348793 16.881505966 2.690041304 + 483 34 4 0.100000 13.869889259 17.228136063 3.998366594 + 484 34 4 0.100000 13.608166695 15.551076889 3.463472128 + 485 34 10 -0.300000 10.151000023 16.024000168 2.937999964 + 486 34 4 0.100000 10.865941048 16.258329391 2.149300337 + 487 34 4 0.100000 9.395269394 15.340338707 2.551244020 + 488 34 4 0.100000 9.670580864 16.941936493 3.276658058 + 489 35 11 -0.500000 14.855999947 16.493000031 6.535999775 + 490 35 2 0.280000 15.087069511 15.531770706 6.246958256 + 491 35 3 0.120000 15.930000305 17.454000473 6.940999985 + 492 35 4 0.100000 15.448633194 18.412040710 7.137327194 + 493 35 5 0.380000 16.913000107 17.549999237 5.818999767 + 494 35 6 -0.380000 17.097000122 16.659999847 4.969999790 + 495 35 7 -0.100000 16.621999741 16.995000839 8.284999847 + 496 35 4 0.100000 17.372821808 17.751832962 8.512095451 + 497 35 12 -0.200000 17.360000610 15.651000023 8.067000389 + 498 35 4 0.100000 16.597890854 14.882443428 7.938127518 + 499 35 4 0.100000 17.962522507 15.757192612 7.164896488 + 500 35 10 -0.300000 15.592000008 16.974000931 9.434000015 + 501 35 4 0.100000 16.095645905 16.731447220 10.369737625 + 502 35 4 0.100000 15.121275902 17.953468323 9.518616676 + 503 35 4 0.100000 14.830537796 16.222230911 9.226348877 + 504 35 10 -0.300000 18.298000336 15.206000328 9.218999863 + 505 35 4 0.100000 17.719526291 15.091951370 10.135765076 + 506 35 4 0.100000 18.762899399 14.254055977 8.962544441 + 507 35 4 0.100000 19.071800232 15.958778381 9.369535446 + 508 36 11 -0.420000 17.663999557 18.669000626 5.806000233 + 509 36 3 0.060000 18.635000229 18.861000061 4.737999916 + 510 36 4 0.100000 18.191711426 18.625682831 3.770414352 + 511 36 12 0.060000 17.371000290 19.899999619 6.596000195 + 512 36 4 0.100000 17.637220383 19.770334244 7.645006180 + 513 36 4 0.100000 16.312007904 20.154773712 6.554459572 + 514 36 5 0.380000 19.924999237 18.041999817 4.948999882 + 515 36 6 -0.380000 20.593000412 17.742000580 3.944999933 + 516 36 12 -0.200000 18.944999695 20.364000320 4.782999992 + 517 36 4 0.100000 20.011636734 20.533958435 4.929625034 + 518 36 4 0.100000 18.596609116 20.857370377 3.875635624 + 519 36 12 -0.200000 18.238000870 20.937000275 5.907999992 + 520 36 4 0.100000 18.980670929 21.346309662 6.592840672 + 521 36 4 0.100000 17.637973785 21.766929626 5.534794807 + 522 37 11 -0.500000 20.172000885 17.729999542 6.217000008 + 523 37 2 0.280000 19.520402908 17.994186401 6.969678879 + 524 37 17 0.020000 21.451999664 16.968999863 6.513000011 + 525 37 4 0.100000 22.220170975 17.196077347 5.773777485 + 526 37 4 0.100000 21.806970596 17.180898666 7.521560192 + 527 37 5 0.380000 21.142999649 15.477999687 6.427000046 + 528 37 6 -0.380000 20.138000488 15.022999763 5.877999783 + 529 38 11 -0.500000 22.055000305 14.701000214 7.032000065 + 530 38 2 0.280000 22.826601028 15.162067413 7.534940720 + 531 38 3 0.120000 22.018999100 13.241999626 7.019999981 + 532 38 4 0.100000 21.118928909 12.994981766 6.457010269 + 533 38 5 0.380000 21.944000244 12.628000259 8.395999908 + 534 38 6 -0.380000 21.868999481 11.387000084 8.435000420 + 535 38 10 -0.300000 23.246000290 12.696999550 6.275000095 + 536 38 4 0.100000 23.164216995 11.613998413 6.182674408 + 537 38 4 0.100000 23.296331406 13.143034935 5.281710148 + 538 38 4 0.100000 24.149721146 12.946521759 6.830985546 + 539 39 11 -0.500000 21.893999100 13.435000420 9.435999870 + 540 39 2 0.280000 21.824220657 14.451409340 9.284524918 + 541 39 3 0.120000 21.936000824 12.911000252 10.809000015 + 542 39 4 0.100000 22.114582062 11.836632729 10.764920235 + 543 39 5 0.380000 20.614999771 13.190999985 11.520999908 + 544 39 6 -0.380000 20.357000351 14.317000389 11.947999954 + 545 39 7 -0.070000 23.131000519 13.600999832 11.593000412 + 546 39 4 0.100000 22.981323242 14.676721573 11.685302734 + 547 39 8 -0.380000 24.284000397 13.401000023 10.708999634 + 548 39 9 0.350000 24.421899796 14.240586281 10.128500938 + 549 39 10 -0.300000 23.340000153 12.935000420 12.961999893 + 550 39 4 0.100000 24.219049454 13.362584114 13.444229126 + 551 39 4 0.100000 22.463815689 13.106077194 13.587406158 + 552 39 4 0.100000 23.485591888 11.863260269 12.826802254 + 553 40 11 -0.500000 19.826999664 12.109999657 11.642000198 + 554 40 2 0.280000 20.122940063 11.185415268 11.297814369 + 555 40 3 0.120000 18.503999710 12.312000275 12.298000336 + 556 40 4 0.100000 18.057098389 13.220839500 11.895023346 + 557 40 5 0.380000 18.684000015 12.451000214 13.784000397 + 558 40 6 -0.380000 19.533000946 11.718000412 14.362000465 + 559 40 12 -0.300000 17.582000732 11.116999626 11.996000290 + 560 40 4 0.100000 18.086227417 10.251184464 12.425209045 + 561 40 4 0.100000 16.700305939 11.271791458 12.617895126 + 562 40 13 0.100000 17.198999405 10.928999901 10.237000465 + 563 41 11 -0.420000 17.879999161 13.265999794 14.425999641 + 564 41 3 0.060000 17.923999786 13.420999527 15.876999855 + 565 41 4 0.100000 18.941534042 13.662834167 16.183986664 + 566 41 12 0.060000 16.858999252 14.149999619 13.779000282 + 567 41 4 0.100000 16.215919495 13.587250710 13.102345467 + 568 41 4 0.100000 17.329374313 14.943244934 13.197958946 + 569 41 5 0.380000 17.392000198 12.206000328 16.593999863 + 570 41 6 -0.380000 16.652000427 11.368000031 16.033000946 + 571 41 12 -0.200000 17.076000214 14.657999992 16.145000458 + 572 41 4 0.100000 16.444255829 14.584781647 17.030233383 + 573 41 4 0.100000 17.617696762 15.599854469 16.057970047 + 574 41 12 -0.200000 16.097999573 14.689000130 14.996999741 + 575 41 4 0.100000 15.253420830 14.016077042 15.145191193 + 576 41 4 0.100000 15.789084435 15.700772285 14.734343529 + 577 42 11 -0.500000 17.728000641 12.123999596 17.884000778 + 578 42 2 0.280000 18.268247604 12.885299683 18.319267273 + 579 42 17 0.020000 17.333999634 10.956000328 18.690999985 + 580 42 4 0.100000 17.766984940 10.084270477 18.200376511 + 581 42 4 0.100000 17.761390686 11.109748840 19.681858063 + 582 42 5 0.380000 15.875000000 10.687999725 18.871000290 + 583 42 6 -0.380000 15.434000015 9.550000191 19.166000366 + 584 43 11 -0.500000 15.036000252 11.746999741 18.715000153 + 585 43 2 0.280000 15.424054146 12.679033279 18.510971069 + 586 43 3 0.120000 13.564000130 11.572999954 18.836000443 + 587 43 4 0.100000 13.474464417 10.696401596 19.477605820 + 588 43 5 0.380000 12.935999870 11.227000237 17.469999313 + 589 43 6 -0.380000 11.720000267 11.039999962 17.427999496 + 590 43 12 -0.200000 12.932999611 12.737000465 19.579999924 + 591 43 4 0.100000 11.860553741 12.547567368 19.625556946 + 592 43 4 0.100000 13.367670059 12.754883766 20.579420090 + 593 43 5 0.380000 13.140000343 14.093999863 18.958000183 + 594 43 6 -0.350000 14.109000206 14.303000450 18.211999893 + 595 43 8 -0.380000 12.267000198 14.963000298 19.264999390 + 596 43 9 0.350000 12.695192337 15.899699211 19.252908707 + 597 44 11 -0.500000 13.725000381 11.173999786 16.424999237 + 598 44 2 0.280000 14.713005066 11.441411018 16.540052414 + 599 44 3 0.120000 13.256999969 10.744999886 15.081000328 + 600 44 4 0.100000 12.264418602 10.301728249 15.160951614 + 601 44 5 0.380000 14.274999619 9.687000275 14.612000465 + 602 44 6 -0.380000 14.930000305 9.862000465 13.567999840 + 603 44 12 -0.200000 13.199999809 11.913999557 14.071000099 + 604 44 4 0.100000 14.121270180 12.493051529 14.134719849 + 605 44 4 0.100000 13.091276169 11.516075134 13.062071800 + 606 44 16 0.000000 12.000000000 12.819000244 14.399000168 + 607 44 16 -0.100000 12.119000435 13.852999687 15.331999779 + 608 44 4 0.100000 13.067806244 14.011770248 15.844503403 + 609 44 16 -0.100000 10.774999619 12.616999626 13.762000084 + 610 44 4 0.100000 10.673528671 11.813380241 13.032616615 + 611 44 16 -0.100000 11.045000076 14.675000191 15.609999657 + 612 44 4 0.100000 11.163392067 15.500525475 16.311847687 + 613 44 16 -0.100000 9.675999641 13.432999611 14.048000336 + 614 44 4 0.100000 8.726944923 13.273748398 13.536108017 + 615 44 16 0.030000 9.802000046 14.456000328 14.996000290 + 616 44 8 -0.380000 8.739999771 15.265000343 15.269000053 + 617 44 9 0.350000 9.048466682 16.247716904 15.272980690 + 618 45 11 -0.500000 14.342000008 8.640000343 15.421999931 + 619 45 2 0.280000 13.638368607 8.505084991 16.162000656 + 620 45 3 0.120000 15.444999695 7.666999817 15.246000290 + 621 45 4 0.100000 16.332574844 8.216528893 14.932426453 + 622 45 5 0.380000 15.170999527 6.532999992 14.279999733 + 623 45 6 -0.380000 16.093000412 5.704999924 14.038999557 + 624 45 10 -0.300000 15.680000305 7.098999977 16.681999207 + 625 45 4 0.100000 16.535034180 6.423069000 16.670495987 + 626 45 4 0.100000 15.876356125 7.920741558 17.370683670 + 627 45 4 0.100000 14.792826653 6.556271553 17.008296967 + 628 46 11 -0.500000 13.965999603 6.501999855 13.739000320 + 629 46 2 0.280000 13.318986893 7.281283855 13.926057816 + 630 46 3 0.120000 13.512000084 5.394999981 12.878000259 + 631 46 4 0.100000 14.292015076 4.641647816 12.988171577 + 632 46 18 0.140000 13.310999870 5.853000164 11.454999924 + 633 46 19 -0.570000 13.732999802 6.928999901 11.026000023 + 634 46 19 -0.570000 12.703000069 4.973000050 10.746000290 + 635 46 12 -0.200000 12.265999794 4.769000053 13.501000404 + 636 46 4 0.100000 11.471806526 5.515164375 13.476576805 + 637 46 4 0.100000 11.959742546 3.937092304 12.866779327 + 638 46 5 0.380000 12.538000107 4.303999901 14.921999931 + 639 46 6 -0.380000 11.982000351 4.848999977 15.885999680 + 640 46 15 -0.560000 13.406999588 3.298000097 15.015000343 + 641 46 2 0.280000 13.826193810 2.899175167 14.162875175 + 642 46 2 0.280000 13.659525871 2.919377804 15.938999176 + +Bonds + + 1 1 1 5 + 2 2 1 3 + 3 2 1 4 + 4 2 1 2 + 5 3 5 7 + 6 4 5 9 + 7 5 5 6 + 8 6 7 8 + 9 7 7 17 + 10 8 9 13 + 11 9 9 11 + 12 10 10 9 + 13 11 11 12 + 14 12 14 13 + 15 12 15 13 + 16 12 16 13 + 17 13 19 17 + 18 14 18 17 + 19 3 19 21 + 20 4 19 23 + 21 5 19 20 + 22 6 21 22 + 23 7 21 31 + 24 8 23 27 + 25 9 23 25 + 26 10 24 23 + 27 11 25 26 + 28 12 28 27 + 29 12 29 27 + 30 12 30 27 + 31 13 33 31 + 32 14 32 31 + 33 3 33 35 + 34 15 33 37 + 35 5 33 34 + 36 6 35 36 + 37 7 35 41 + 38 16 37 40 + 39 17 38 37 + 40 17 39 37 + 41 18 40 562 + 42 13 43 41 + 43 14 42 41 + 44 3 43 45 + 45 15 43 47 + 46 5 43 44 + 47 6 45 46 + 48 7 45 51 + 49 16 47 50 + 50 17 48 47 + 51 17 49 47 + 52 18 50 450 + 53 13 52 51 + 54 19 51 54 + 55 3 52 57 + 56 15 52 59 + 57 5 52 53 + 58 20 54 62 + 59 17 55 54 + 60 17 56 54 + 61 6 57 58 + 62 7 57 65 + 63 20 59 62 + 64 17 60 59 + 65 17 61 59 + 66 17 63 62 + 67 17 64 62 + 68 13 67 65 + 69 14 66 65 + 70 3 67 69 + 71 15 67 71 + 72 5 67 68 + 73 6 69 70 + 74 7 69 76 + 75 21 74 71 + 76 17 72 71 + 77 17 73 71 + 78 11 74 75 + 79 13 78 76 + 80 14 77 76 + 81 3 78 80 + 82 4 78 82 + 83 5 78 79 + 84 6 80 81 + 85 7 80 95 + 86 8 82 87 + 87 22 82 84 + 88 10 83 82 + 89 23 91 84 + 90 17 85 84 + 91 17 86 84 + 92 12 88 87 + 93 12 89 87 + 94 12 90 87 + 95 12 92 91 + 96 12 93 91 + 97 12 94 91 + 98 13 97 95 + 99 14 96 95 + 100 3 97 99 + 101 4 97 101 + 102 5 97 98 + 103 6 99 100 + 104 7 99 111 + 105 8 101 103 + 106 8 101 107 + 107 10 102 101 + 108 12 104 103 + 109 12 105 103 + 110 12 106 103 + 111 12 108 107 + 112 12 109 107 + 113 12 110 107 + 114 13 113 111 + 115 14 112 111 + 116 3 113 115 + 117 24 113 117 + 118 5 113 114 + 119 6 115 116 + 120 7 115 121 + 121 12 118 117 + 122 12 119 117 + 123 12 120 117 + 124 13 123 121 + 125 14 122 121 + 126 3 123 125 + 127 15 123 127 + 128 5 123 124 + 129 6 125 126 + 130 7 125 144 + 131 20 127 130 + 132 17 128 127 + 133 17 129 127 + 134 20 130 133 + 135 17 131 130 + 136 17 132 130 + 137 19 136 133 + 138 17 134 133 + 139 17 135 133 + 140 25 136 137 + 141 26 137 138 + 142 26 137 141 + 143 27 139 138 + 144 27 140 138 + 145 27 142 141 + 146 27 143 141 + 147 13 146 144 + 148 14 145 144 + 149 3 146 148 + 150 15 146 150 + 151 5 146 147 + 152 6 148 149 + 153 7 148 155 + 154 21 153 150 + 155 17 151 150 + 156 17 152 150 + 157 11 153 154 + 158 13 157 155 + 159 14 156 155 + 160 3 157 159 + 161 15 157 161 + 162 5 157 158 + 163 6 159 160 + 164 7 159 169 + 165 28 164 161 + 166 17 162 161 + 167 17 163 161 + 168 6 164 165 + 169 29 164 166 + 170 27 167 166 + 171 27 168 166 + 172 13 171 169 + 173 14 170 169 + 174 3 171 173 + 175 15 171 175 + 176 5 171 172 + 177 6 173 174 + 178 7 173 189 + 179 30 175 178 + 180 17 176 175 + 181 17 177 175 + 182 31 178 179 + 183 31 178 181 + 184 31 179 183 + 185 32 180 179 + 186 31 181 185 + 187 32 182 181 + 188 31 183 187 + 189 32 184 183 + 190 31 185 187 + 191 32 186 185 + 192 32 188 187 + 193 13 191 189 + 194 14 190 189 + 195 3 191 193 + 196 15 191 195 + 197 5 191 192 + 198 6 193 194 + 199 7 193 203 + 200 28 198 195 + 201 17 196 195 + 202 17 197 195 + 203 6 198 199 + 204 29 198 200 + 205 27 201 200 + 206 27 202 200 + 207 13 205 203 + 208 14 204 203 + 209 3 205 207 + 210 4 205 209 + 211 5 205 206 + 212 6 207 208 + 213 7 207 219 + 214 8 209 211 + 215 8 209 215 + 216 10 210 209 + 217 12 212 211 + 218 12 213 211 + 219 12 214 211 + 220 12 216 215 + 221 12 217 215 + 222 12 218 215 + 223 13 221 219 + 224 14 220 219 + 225 3 221 223 + 226 15 221 225 + 227 5 221 222 + 228 6 223 224 + 229 7 223 229 + 230 16 225 228 + 231 17 226 225 + 232 17 227 225 + 233 18 228 374 + 234 13 231 229 + 235 14 230 229 + 236 3 231 233 + 237 15 231 235 + 238 5 231 232 + 239 6 233 234 + 240 7 233 252 + 241 20 235 238 + 242 17 236 235 + 243 17 237 235 + 244 20 238 241 + 245 17 239 238 + 246 17 240 238 + 247 19 244 241 + 248 17 242 241 + 249 17 243 241 + 250 25 244 245 + 251 26 245 246 + 252 26 245 249 + 253 27 247 246 + 254 27 248 246 + 255 27 250 249 + 256 27 251 249 + 257 13 254 252 + 258 14 253 252 + 259 3 254 256 + 260 15 254 258 + 261 5 254 255 + 262 6 256 257 + 263 7 256 271 + 264 22 261 258 + 265 17 259 258 + 266 17 260 258 + 267 8 261 263 + 268 8 261 267 + 269 10 262 261 + 270 12 264 263 + 271 12 265 263 + 272 12 266 263 + 273 12 268 267 + 274 12 269 267 + 275 12 270 267 + 276 13 272 271 + 277 19 271 274 + 278 3 272 277 + 279 15 272 279 + 280 5 272 273 + 281 20 274 282 + 282 17 275 274 + 283 17 276 274 + 284 6 277 278 + 285 7 277 285 + 286 20 279 282 + 287 17 280 279 + 288 17 281 279 + 289 17 283 282 + 290 17 284 282 + 291 33 285 287 + 292 14 286 285 + 293 34 290 287 + 294 35 288 287 + 295 35 289 287 + 296 6 290 291 + 297 7 290 292 + 298 13 294 292 + 299 14 293 292 + 300 3 294 296 + 301 4 294 298 + 302 5 294 295 + 303 6 296 297 + 304 7 296 306 + 305 8 298 302 + 306 9 298 300 + 307 10 299 298 + 308 11 300 301 + 309 12 303 302 + 310 12 304 302 + 311 12 305 302 + 312 13 307 306 + 313 19 306 309 + 314 3 307 312 + 315 15 307 314 + 316 5 307 308 + 317 20 309 317 + 318 17 310 309 + 319 17 311 309 + 320 6 312 313 + 321 7 312 320 + 322 20 314 317 + 323 17 315 314 + 324 17 316 314 + 325 17 318 317 + 326 17 319 317 + 327 13 322 320 + 328 14 321 320 + 329 3 322 324 + 330 15 322 326 + 331 5 322 323 + 332 6 324 325 + 333 7 324 336 + 334 20 326 329 + 335 17 327 326 + 336 17 328 326 + 337 28 332 329 + 338 17 330 329 + 339 17 331 329 + 340 6 332 333 + 341 36 332 334 + 342 11 334 335 + 343 13 338 336 + 344 14 337 336 + 345 3 338 340 + 346 24 338 342 + 347 5 338 339 + 348 6 340 341 + 349 7 340 346 + 350 12 343 342 + 351 12 344 342 + 352 12 345 342 + 353 13 348 346 + 354 14 347 346 + 355 3 348 350 + 356 4 348 352 + 357 5 348 349 + 358 6 350 351 + 359 7 350 365 + 360 8 352 357 + 361 22 352 354 + 362 10 353 352 + 363 23 361 354 + 364 17 355 354 + 365 17 356 354 + 366 12 358 357 + 367 12 359 357 + 368 12 360 357 + 369 12 362 361 + 370 12 363 361 + 371 12 364 361 + 372 13 367 365 + 373 14 366 365 + 374 3 367 369 + 375 15 367 371 + 376 5 367 368 + 377 6 369 370 + 378 7 369 375 + 379 16 371 374 + 380 17 372 371 + 381 17 373 371 + 382 13 377 375 + 383 14 376 375 + 384 3 377 379 + 385 24 377 381 + 386 5 377 378 + 387 6 379 380 + 388 7 379 385 + 389 12 382 381 + 390 12 383 381 + 391 12 384 381 + 392 13 387 385 + 393 14 386 385 + 394 3 387 389 + 395 4 387 391 + 396 5 387 388 + 397 6 389 390 + 398 7 389 399 + 399 8 391 395 + 400 9 391 393 + 401 10 392 391 + 402 11 393 394 + 403 12 396 395 + 404 12 397 395 + 405 12 398 395 + 406 13 401 399 + 407 14 400 399 + 408 3 401 403 + 409 15 401 405 + 410 5 401 402 + 411 6 403 404 + 412 7 403 420 + 413 30 405 408 + 414 17 406 405 + 415 17 407 405 + 416 31 408 409 + 417 31 408 411 + 418 31 409 413 + 419 32 410 409 + 420 31 411 415 + 421 32 412 411 + 422 31 413 417 + 423 32 414 413 + 424 31 415 417 + 425 32 416 415 + 426 37 418 417 + 427 11 418 419 + 428 13 422 420 + 429 14 421 420 + 430 3 422 424 + 431 4 422 426 + 432 5 422 423 + 433 6 424 425 + 434 7 424 434 + 435 8 426 430 + 436 9 426 428 + 437 10 427 426 + 438 11 428 429 + 439 12 431 430 + 440 12 432 430 + 441 12 433 430 + 442 33 434 436 + 443 14 435 434 + 444 34 439 436 + 445 35 437 436 + 446 35 438 436 + 447 6 439 440 + 448 7 439 441 + 449 13 443 441 + 450 14 442 441 + 451 3 443 445 + 452 15 443 447 + 453 5 443 444 + 454 6 445 446 + 455 7 445 451 + 456 16 447 450 + 457 17 448 447 + 458 17 449 447 + 459 13 453 451 + 460 14 452 451 + 461 3 453 455 + 462 4 453 457 + 463 5 453 454 + 464 6 455 456 + 465 7 455 470 + 466 8 457 462 + 467 22 457 459 + 468 10 458 457 + 469 23 466 459 + 470 17 460 459 + 471 17 461 459 + 472 12 463 462 + 473 12 464 462 + 474 12 465 462 + 475 12 467 466 + 476 12 468 466 + 477 12 469 466 + 478 13 472 470 + 479 14 471 470 + 480 3 472 474 + 481 4 472 476 + 482 5 472 473 + 483 6 474 475 + 484 7 474 489 + 485 8 476 481 + 486 22 476 478 + 487 10 477 476 + 488 23 485 478 + 489 17 479 478 + 490 17 480 478 + 491 12 482 481 + 492 12 483 481 + 493 12 484 481 + 494 12 486 485 + 495 12 487 485 + 496 12 488 485 + 497 13 491 489 + 498 14 490 489 + 499 3 491 493 + 500 4 491 495 + 501 5 491 492 + 502 6 493 494 + 503 7 493 508 + 504 8 495 500 + 505 22 495 497 + 506 10 496 495 + 507 23 504 497 + 508 17 498 497 + 509 17 499 497 + 510 12 501 500 + 511 12 502 500 + 512 12 503 500 + 513 12 505 504 + 514 12 506 504 + 515 12 507 504 + 516 13 509 508 + 517 19 508 511 + 518 3 509 514 + 519 15 509 516 + 520 5 509 510 + 521 20 511 519 + 522 17 512 511 + 523 17 513 511 + 524 6 514 515 + 525 7 514 522 + 526 20 516 519 + 527 17 517 516 + 528 17 518 516 + 529 17 520 519 + 530 17 521 519 + 531 33 522 524 + 532 14 523 522 + 533 34 527 524 + 534 35 525 524 + 535 35 526 524 + 536 6 527 528 + 537 7 527 529 + 538 13 531 529 + 539 14 530 529 + 540 3 531 533 + 541 24 531 535 + 542 5 531 532 + 543 6 533 534 + 544 7 533 539 + 545 12 536 535 + 546 12 537 535 + 547 12 538 535 + 548 13 541 539 + 549 14 540 539 + 550 3 541 543 + 551 4 541 545 + 552 5 541 542 + 553 6 543 544 + 554 7 543 553 + 555 8 545 549 + 556 9 545 547 + 557 10 546 545 + 558 11 547 548 + 559 12 550 549 + 560 12 551 549 + 561 12 552 549 + 562 13 555 553 + 563 14 554 553 + 564 3 555 557 + 565 15 555 559 + 566 5 555 556 + 567 6 557 558 + 568 7 557 563 + 569 16 559 562 + 570 17 560 559 + 571 17 561 559 + 572 13 564 563 + 573 19 563 566 + 574 3 564 569 + 575 15 564 571 + 576 5 564 565 + 577 20 566 574 + 578 17 567 566 + 579 17 568 566 + 580 6 569 570 + 581 7 569 577 + 582 20 571 574 + 583 17 572 571 + 584 17 573 571 + 585 17 575 574 + 586 17 576 574 + 587 33 577 579 + 588 14 578 577 + 589 34 582 579 + 590 35 580 579 + 591 35 581 579 + 592 6 582 583 + 593 7 582 584 + 594 13 586 584 + 595 14 585 584 + 596 3 586 588 + 597 15 586 590 + 598 5 586 587 + 599 6 588 589 + 600 7 588 597 + 601 28 593 590 + 602 17 591 590 + 603 17 592 590 + 604 6 593 594 + 605 36 593 595 + 606 11 595 596 + 607 13 599 597 + 608 14 598 597 + 609 3 599 601 + 610 15 599 603 + 611 5 599 600 + 612 6 601 602 + 613 7 601 618 + 614 30 603 606 + 615 17 604 603 + 616 17 605 603 + 617 31 606 607 + 618 31 606 609 + 619 31 607 611 + 620 32 608 607 + 621 31 609 613 + 622 32 610 609 + 623 31 611 615 + 624 32 612 611 + 625 31 613 615 + 626 32 614 613 + 627 37 616 615 + 628 11 616 617 + 629 13 620 618 + 630 14 619 618 + 631 3 620 622 + 632 24 620 624 + 633 5 620 621 + 634 6 622 623 + 635 7 622 628 + 636 12 625 624 + 637 12 626 624 + 638 12 627 624 + 639 13 630 628 + 640 14 629 628 + 641 38 630 632 + 642 15 630 635 + 643 5 630 631 + 644 39 632 633 + 645 39 632 634 + 646 28 638 635 + 647 17 636 635 + 648 17 637 635 + 649 6 638 639 + 650 29 638 640 + 651 27 641 640 + 652 27 642 640 + +Angles + + 1 1 3 1 5 + 2 1 4 1 5 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 2 + 6 2 4 1 2 + 7 3 7 5 9 + 8 4 1 5 7 + 9 5 6 5 7 + 10 6 1 5 9 + 11 7 6 5 9 + 12 8 1 5 6 + 13 9 5 7 8 + 14 10 8 7 17 + 15 11 5 7 17 + 16 12 11 9 13 + 17 13 5 9 13 + 18 14 10 9 13 + 19 15 5 9 11 + 20 16 10 9 11 + 21 17 5 9 10 + 22 18 9 11 12 + 23 19 14 13 9 + 24 19 15 13 9 + 25 19 16 13 9 + 26 20 14 13 15 + 27 20 14 13 16 + 28 20 15 13 16 + 29 21 19 17 7 + 30 22 18 17 19 + 31 23 18 17 7 + 32 3 21 19 23 + 33 24 21 19 17 + 34 5 20 19 21 + 35 25 23 19 17 + 36 7 20 19 23 + 37 26 20 19 17 + 38 9 19 21 22 + 39 10 22 21 31 + 40 11 19 21 31 + 41 12 25 23 27 + 42 13 19 23 27 + 43 14 24 23 27 + 44 15 19 23 25 + 45 16 24 23 25 + 46 17 19 23 24 + 47 18 23 25 26 + 48 19 28 27 23 + 49 19 29 27 23 + 50 19 30 27 23 + 51 20 28 27 29 + 52 20 28 27 30 + 53 20 29 27 30 + 54 21 33 31 21 + 55 22 32 31 33 + 56 23 32 31 21 + 57 27 35 33 37 + 58 24 35 33 31 + 59 5 34 33 35 + 60 28 31 33 37 + 61 29 34 33 37 + 62 26 34 33 31 + 63 9 33 35 36 + 64 10 36 35 41 + 65 11 33 35 41 + 66 30 33 37 40 + 67 31 38 37 40 + 68 31 39 37 40 + 69 32 33 37 38 + 70 32 33 37 39 + 71 33 38 37 39 + 72 34 37 40 562 + 73 21 43 41 35 + 74 22 42 41 43 + 75 23 42 41 35 + 76 27 45 43 47 + 77 24 45 43 41 + 78 5 44 43 45 + 79 28 41 43 47 + 80 29 44 43 47 + 81 26 44 43 41 + 82 9 43 45 46 + 83 10 46 45 51 + 84 11 43 45 51 + 85 30 43 47 50 + 86 31 48 47 50 + 87 31 49 47 50 + 88 32 43 47 48 + 89 32 43 47 49 + 90 33 48 47 49 + 91 34 47 50 450 + 92 35 52 51 54 + 93 21 52 51 45 + 94 36 45 51 54 + 95 27 57 52 59 + 96 24 57 52 51 + 97 5 53 52 57 + 98 28 51 52 59 + 99 29 53 52 59 + 100 26 53 52 51 + 101 37 51 54 62 + 102 38 55 54 51 + 103 38 56 54 51 + 104 39 55 54 62 + 105 39 56 54 62 + 106 33 55 54 56 + 107 9 52 57 58 + 108 10 58 57 65 + 109 11 52 57 65 + 110 40 52 59 62 + 111 39 60 59 62 + 112 39 61 59 62 + 113 32 52 59 60 + 114 32 52 59 61 + 115 33 60 59 61 + 116 41 54 62 59 + 117 39 63 62 54 + 118 39 64 62 54 + 119 39 63 62 59 + 120 39 64 62 59 + 121 33 63 62 64 + 122 21 67 65 57 + 123 22 66 65 67 + 124 23 66 65 57 + 125 27 69 67 71 + 126 24 69 67 65 + 127 5 68 67 69 + 128 28 65 67 71 + 129 29 68 67 71 + 130 26 68 67 65 + 131 9 67 69 70 + 132 10 70 69 76 + 133 11 67 69 76 + 134 42 67 71 74 + 135 43 72 71 74 + 136 43 73 71 74 + 137 32 67 71 72 + 138 32 67 71 73 + 139 33 72 71 73 + 140 44 75 74 71 + 141 21 78 76 69 + 142 22 77 76 78 + 143 23 77 76 69 + 144 3 80 78 82 + 145 24 80 78 76 + 146 5 79 78 80 + 147 25 82 78 76 + 148 7 79 78 82 + 149 26 79 78 76 + 150 9 78 80 81 + 151 10 81 80 95 + 152 11 78 80 95 + 153 45 87 82 84 + 154 13 78 82 87 + 155 14 83 82 87 + 156 46 78 82 84 + 157 47 83 82 84 + 158 17 78 82 83 + 159 48 82 84 91 + 160 49 85 84 91 + 161 49 86 84 91 + 162 50 85 84 82 + 163 50 86 84 82 + 164 33 85 84 86 + 165 19 88 87 82 + 166 19 89 87 82 + 167 19 90 87 82 + 168 20 88 87 89 + 169 20 88 87 90 + 170 20 89 87 90 + 171 51 92 91 84 + 172 51 93 91 84 + 173 51 94 91 84 + 174 20 92 91 93 + 175 20 92 91 94 + 176 20 93 91 94 + 177 21 97 95 80 + 178 22 96 95 97 + 179 23 96 95 80 + 180 3 99 97 101 + 181 24 99 97 95 + 182 5 98 97 99 + 183 25 101 97 95 + 184 7 98 97 101 + 185 26 98 97 95 + 186 9 97 99 100 + 187 10 100 99 111 + 188 11 97 99 111 + 189 52 103 101 107 + 190 13 97 101 103 + 191 14 102 101 103 + 192 13 97 101 107 + 193 14 102 101 107 + 194 17 97 101 102 + 195 19 104 103 101 + 196 19 105 103 101 + 197 19 106 103 101 + 198 20 104 103 105 + 199 20 104 103 106 + 200 20 105 103 106 + 201 19 108 107 101 + 202 19 109 107 101 + 203 19 110 107 101 + 204 20 108 107 109 + 205 20 108 107 110 + 206 20 109 107 110 + 207 21 113 111 99 + 208 22 112 111 113 + 209 23 112 111 99 + 210 53 115 113 117 + 211 24 115 113 111 + 212 5 114 113 115 + 213 54 117 113 111 + 214 55 114 113 117 + 215 26 114 113 111 + 216 9 113 115 116 + 217 10 116 115 121 + 218 11 113 115 121 + 219 56 113 117 118 + 220 56 113 117 119 + 221 56 113 117 120 + 222 20 118 117 119 + 223 20 118 117 120 + 224 20 119 117 120 + 225 21 123 121 115 + 226 22 122 121 123 + 227 23 122 121 115 + 228 27 125 123 127 + 229 24 125 123 121 + 230 5 124 123 125 + 231 28 121 123 127 + 232 29 124 123 127 + 233 26 124 123 121 + 234 9 123 125 126 + 235 10 126 125 144 + 236 11 123 125 144 + 237 40 123 127 130 + 238 39 128 127 130 + 239 39 129 127 130 + 240 32 123 127 128 + 241 32 123 127 129 + 242 33 128 127 129 + 243 41 133 130 127 + 244 39 131 130 133 + 245 39 132 130 133 + 246 39 131 130 127 + 247 39 132 130 127 + 248 33 131 130 132 + 249 37 136 133 130 + 250 38 134 133 136 + 251 38 135 133 136 + 252 39 134 133 130 + 253 39 135 133 130 + 254 33 134 133 135 + 255 57 133 136 137 + 256 58 138 137 141 + 257 59 136 137 138 + 258 59 136 137 141 + 259 60 139 138 137 + 260 60 140 138 137 + 261 61 139 138 140 + 262 60 142 141 137 + 263 60 143 141 137 + 264 61 142 141 143 + 265 21 146 144 125 + 266 22 145 144 146 + 267 23 145 144 125 + 268 27 148 146 150 + 269 24 148 146 144 + 270 5 147 146 148 + 271 28 144 146 150 + 272 29 147 146 150 + 273 26 147 146 144 + 274 9 146 148 149 + 275 10 149 148 155 + 276 11 146 148 155 + 277 42 146 150 153 + 278 43 151 150 153 + 279 43 152 150 153 + 280 32 146 150 151 + 281 32 146 150 152 + 282 33 151 150 152 + 283 44 154 153 150 + 284 21 157 155 148 + 285 22 156 155 157 + 286 23 156 155 148 + 287 27 159 157 161 + 288 24 159 157 155 + 289 5 158 157 159 + 290 28 155 157 161 + 291 29 158 157 161 + 292 26 158 157 155 + 293 9 157 159 160 + 294 10 160 159 169 + 295 11 157 159 169 + 296 62 157 161 164 + 297 63 162 161 164 + 298 63 163 161 164 + 299 32 157 161 162 + 300 32 157 161 163 + 301 33 162 161 163 + 302 64 165 164 166 + 303 65 165 164 161 + 304 66 161 164 166 + 305 67 167 166 164 + 306 67 168 166 164 + 307 61 167 166 168 + 308 21 171 169 159 + 309 22 170 169 171 + 310 23 170 169 159 + 311 27 173 171 175 + 312 24 173 171 169 + 313 5 172 171 173 + 314 28 169 171 175 + 315 29 172 171 175 + 316 26 172 171 169 + 317 9 171 173 174 + 318 10 174 173 189 + 319 11 171 173 189 + 320 68 171 175 178 + 321 69 176 175 178 + 322 69 177 175 178 + 323 32 171 175 176 + 324 32 171 175 177 + 325 33 176 175 177 + 326 70 179 178 181 + 327 71 175 178 179 + 328 71 175 178 181 + 329 70 183 179 178 + 330 72 180 179 183 + 331 72 180 179 178 + 332 70 178 181 185 + 333 72 182 181 178 + 334 72 182 181 185 + 335 70 187 183 179 + 336 72 184 183 187 + 337 72 184 183 179 + 338 70 181 185 187 + 339 72 186 185 181 + 340 72 186 185 187 + 341 70 185 187 183 + 342 72 188 187 185 + 343 72 188 187 183 + 344 21 191 189 173 + 345 22 190 189 191 + 346 23 190 189 173 + 347 27 193 191 195 + 348 24 193 191 189 + 349 5 192 191 193 + 350 28 189 191 195 + 351 29 192 191 195 + 352 26 192 191 189 + 353 9 191 193 194 + 354 10 194 193 203 + 355 11 191 193 203 + 356 62 191 195 198 + 357 63 196 195 198 + 358 63 197 195 198 + 359 32 191 195 196 + 360 32 191 195 197 + 361 33 196 195 197 + 362 64 199 198 200 + 363 65 199 198 195 + 364 66 195 198 200 + 365 67 201 200 198 + 366 67 202 200 198 + 367 61 201 200 202 + 368 21 205 203 193 + 369 22 204 203 205 + 370 23 204 203 193 + 371 3 207 205 209 + 372 24 207 205 203 + 373 5 206 205 207 + 374 25 209 205 203 + 375 7 206 205 209 + 376 26 206 205 203 + 377 9 205 207 208 + 378 10 208 207 219 + 379 11 205 207 219 + 380 52 211 209 215 + 381 13 205 209 211 + 382 14 210 209 211 + 383 13 205 209 215 + 384 14 210 209 215 + 385 17 205 209 210 + 386 19 212 211 209 + 387 19 213 211 209 + 388 19 214 211 209 + 389 20 212 211 213 + 390 20 212 211 214 + 391 20 213 211 214 + 392 19 216 215 209 + 393 19 217 215 209 + 394 19 218 215 209 + 395 20 216 215 217 + 396 20 216 215 218 + 397 20 217 215 218 + 398 21 221 219 207 + 399 22 220 219 221 + 400 23 220 219 207 + 401 27 223 221 225 + 402 24 223 221 219 + 403 5 222 221 223 + 404 28 219 221 225 + 405 29 222 221 225 + 406 26 222 221 219 + 407 9 221 223 224 + 408 10 224 223 229 + 409 11 221 223 229 + 410 30 221 225 228 + 411 31 226 225 228 + 412 31 227 225 228 + 413 32 221 225 226 + 414 32 221 225 227 + 415 33 226 225 227 + 416 34 225 228 374 + 417 21 231 229 223 + 418 22 230 229 231 + 419 23 230 229 223 + 420 27 233 231 235 + 421 24 233 231 229 + 422 5 232 231 233 + 423 28 229 231 235 + 424 29 232 231 235 + 425 26 232 231 229 + 426 9 231 233 234 + 427 10 234 233 252 + 428 11 231 233 252 + 429 40 231 235 238 + 430 39 236 235 238 + 431 39 237 235 238 + 432 32 231 235 236 + 433 32 231 235 237 + 434 33 236 235 237 + 435 41 241 238 235 + 436 39 239 238 241 + 437 39 240 238 241 + 438 39 239 238 235 + 439 39 240 238 235 + 440 33 239 238 240 + 441 37 244 241 238 + 442 38 242 241 244 + 443 38 243 241 244 + 444 39 242 241 238 + 445 39 243 241 238 + 446 33 242 241 243 + 447 57 241 244 245 + 448 58 246 245 249 + 449 59 244 245 246 + 450 59 244 245 249 + 451 60 247 246 245 + 452 60 248 246 245 + 453 61 247 246 248 + 454 60 250 249 245 + 455 60 251 249 245 + 456 61 250 249 251 + 457 21 254 252 233 + 458 22 253 252 254 + 459 23 253 252 233 + 460 27 256 254 258 + 461 24 256 254 252 + 462 5 255 254 256 + 463 28 252 254 258 + 464 29 255 254 258 + 465 26 255 254 252 + 466 9 254 256 257 + 467 10 257 256 271 + 468 11 254 256 271 + 469 73 254 258 261 + 470 50 259 258 261 + 471 50 260 258 261 + 472 32 254 258 259 + 473 32 254 258 260 + 474 33 259 258 260 + 475 52 263 261 267 + 476 45 263 261 258 + 477 14 262 261 263 + 478 45 267 261 258 + 479 14 262 261 267 + 480 47 262 261 258 + 481 19 264 263 261 + 482 19 265 263 261 + 483 19 266 263 261 + 484 20 264 263 265 + 485 20 264 263 266 + 486 20 265 263 266 + 487 19 268 267 261 + 488 19 269 267 261 + 489 19 270 267 261 + 490 20 268 267 269 + 491 20 268 267 270 + 492 20 269 267 270 + 493 35 272 271 274 + 494 21 272 271 256 + 495 36 256 271 274 + 496 27 277 272 279 + 497 24 277 272 271 + 498 5 273 272 277 + 499 28 271 272 279 + 500 29 273 272 279 + 501 26 273 272 271 + 502 37 271 274 282 + 503 38 275 274 271 + 504 38 276 274 271 + 505 39 275 274 282 + 506 39 276 274 282 + 507 33 275 274 276 + 508 9 272 277 278 + 509 10 278 277 285 + 510 11 272 277 285 + 511 40 272 279 282 + 512 39 280 279 282 + 513 39 281 279 282 + 514 32 272 279 280 + 515 32 272 279 281 + 516 33 280 279 281 + 517 41 274 282 279 + 518 39 283 282 274 + 519 39 284 282 274 + 520 39 283 282 279 + 521 39 284 282 279 + 522 33 283 282 284 + 523 74 277 285 287 + 524 75 286 285 287 + 525 23 286 285 277 + 526 76 290 287 285 + 527 77 288 287 290 + 528 77 289 287 290 + 529 78 288 287 285 + 530 78 289 287 285 + 531 79 288 287 289 + 532 80 291 290 287 + 533 10 291 290 292 + 534 81 292 290 287 + 535 21 294 292 290 + 536 22 293 292 294 + 537 23 293 292 290 + 538 3 296 294 298 + 539 24 296 294 292 + 540 5 295 294 296 + 541 25 298 294 292 + 542 7 295 294 298 + 543 26 295 294 292 + 544 9 294 296 297 + 545 10 297 296 306 + 546 11 294 296 306 + 547 12 300 298 302 + 548 13 294 298 302 + 549 14 299 298 302 + 550 15 294 298 300 + 551 16 299 298 300 + 552 17 294 298 299 + 553 18 298 300 301 + 554 19 303 302 298 + 555 19 304 302 298 + 556 19 305 302 298 + 557 20 303 302 304 + 558 20 303 302 305 + 559 20 304 302 305 + 560 35 307 306 309 + 561 21 307 306 296 + 562 36 296 306 309 + 563 27 312 307 314 + 564 24 312 307 306 + 565 5 308 307 312 + 566 28 306 307 314 + 567 29 308 307 314 + 568 26 308 307 306 + 569 37 306 309 317 + 570 38 310 309 306 + 571 38 311 309 306 + 572 39 310 309 317 + 573 39 311 309 317 + 574 33 310 309 311 + 575 9 307 312 313 + 576 10 313 312 320 + 577 11 307 312 320 + 578 40 307 314 317 + 579 39 315 314 317 + 580 39 316 314 317 + 581 32 307 314 315 + 582 32 307 314 316 + 583 33 315 314 316 + 584 41 309 317 314 + 585 39 318 317 309 + 586 39 319 317 309 + 587 39 318 317 314 + 588 39 319 317 314 + 589 33 318 317 319 + 590 21 322 320 312 + 591 22 321 320 322 + 592 23 321 320 312 + 593 27 324 322 326 + 594 24 324 322 320 + 595 5 323 322 324 + 596 28 320 322 326 + 597 29 323 322 326 + 598 26 323 322 320 + 599 9 322 324 325 + 600 10 325 324 336 + 601 11 322 324 336 + 602 40 322 326 329 + 603 39 327 326 329 + 604 39 328 326 329 + 605 32 322 326 327 + 606 32 322 326 328 + 607 33 327 326 328 + 608 82 332 329 326 + 609 63 330 329 332 + 610 63 331 329 332 + 611 39 330 329 326 + 612 39 331 329 326 + 613 33 330 329 331 + 614 83 333 332 334 + 615 65 333 332 329 + 616 84 334 332 329 + 617 85 332 334 335 + 618 21 338 336 324 + 619 22 337 336 338 + 620 23 337 336 324 + 621 53 340 338 342 + 622 24 340 338 336 + 623 5 339 338 340 + 624 54 342 338 336 + 625 55 339 338 342 + 626 26 339 338 336 + 627 9 338 340 341 + 628 10 341 340 346 + 629 11 338 340 346 + 630 56 338 342 343 + 631 56 338 342 344 + 632 56 338 342 345 + 633 20 343 342 344 + 634 20 343 342 345 + 635 20 344 342 345 + 636 21 348 346 340 + 637 22 347 346 348 + 638 23 347 346 340 + 639 3 350 348 352 + 640 24 350 348 346 + 641 5 349 348 350 + 642 25 352 348 346 + 643 7 349 348 352 + 644 26 349 348 346 + 645 9 348 350 351 + 646 10 351 350 365 + 647 11 348 350 365 + 648 45 357 352 354 + 649 13 348 352 357 + 650 14 353 352 357 + 651 46 348 352 354 + 652 47 353 352 354 + 653 17 348 352 353 + 654 48 352 354 361 + 655 49 355 354 361 + 656 49 356 354 361 + 657 50 355 354 352 + 658 50 356 354 352 + 659 33 355 354 356 + 660 19 358 357 352 + 661 19 359 357 352 + 662 19 360 357 352 + 663 20 358 357 359 + 664 20 358 357 360 + 665 20 359 357 360 + 666 51 362 361 354 + 667 51 363 361 354 + 668 51 364 361 354 + 669 20 362 361 363 + 670 20 362 361 364 + 671 20 363 361 364 + 672 21 367 365 350 + 673 22 366 365 367 + 674 23 366 365 350 + 675 27 369 367 371 + 676 24 369 367 365 + 677 5 368 367 369 + 678 28 365 367 371 + 679 29 368 367 371 + 680 26 368 367 365 + 681 9 367 369 370 + 682 10 370 369 375 + 683 11 367 369 375 + 684 30 367 371 374 + 685 31 372 371 374 + 686 31 373 371 374 + 687 32 367 371 372 + 688 32 367 371 373 + 689 33 372 371 373 + 690 34 371 374 228 + 691 21 377 375 369 + 692 22 376 375 377 + 693 23 376 375 369 + 694 53 379 377 381 + 695 24 379 377 375 + 696 5 378 377 379 + 697 54 381 377 375 + 698 55 378 377 381 + 699 26 378 377 375 + 700 9 377 379 380 + 701 10 380 379 385 + 702 11 377 379 385 + 703 56 377 381 382 + 704 56 377 381 383 + 705 56 377 381 384 + 706 20 382 381 383 + 707 20 382 381 384 + 708 20 383 381 384 + 709 21 387 385 379 + 710 22 386 385 387 + 711 23 386 385 379 + 712 3 389 387 391 + 713 24 389 387 385 + 714 5 388 387 389 + 715 25 391 387 385 + 716 7 388 387 391 + 717 26 388 387 385 + 718 9 387 389 390 + 719 10 390 389 399 + 720 11 387 389 399 + 721 12 393 391 395 + 722 13 387 391 395 + 723 14 392 391 395 + 724 15 387 391 393 + 725 16 392 391 393 + 726 17 387 391 392 + 727 18 391 393 394 + 728 19 396 395 391 + 729 19 397 395 391 + 730 19 398 395 391 + 731 20 396 395 397 + 732 20 396 395 398 + 733 20 397 395 398 + 734 21 401 399 389 + 735 22 400 399 401 + 736 23 400 399 389 + 737 27 403 401 405 + 738 24 403 401 399 + 739 5 402 401 403 + 740 28 399 401 405 + 741 29 402 401 405 + 742 26 402 401 399 + 743 9 401 403 404 + 744 10 404 403 420 + 745 11 401 403 420 + 746 68 401 405 408 + 747 69 406 405 408 + 748 69 407 405 408 + 749 32 401 405 406 + 750 32 401 405 407 + 751 33 406 405 407 + 752 70 409 408 411 + 753 71 405 408 409 + 754 71 405 408 411 + 755 70 413 409 408 + 756 72 410 409 413 + 757 72 410 409 408 + 758 70 408 411 415 + 759 72 412 411 408 + 760 72 412 411 415 + 761 70 417 413 409 + 762 72 414 413 417 + 763 72 414 413 409 + 764 70 411 415 417 + 765 72 416 415 411 + 766 72 416 415 417 + 767 86 418 417 415 + 768 86 418 417 413 + 769 70 415 417 413 + 770 87 419 418 417 + 771 21 422 420 403 + 772 22 421 420 422 + 773 23 421 420 403 + 774 3 424 422 426 + 775 24 424 422 420 + 776 5 423 422 424 + 777 25 426 422 420 + 778 7 423 422 426 + 779 26 423 422 420 + 780 9 422 424 425 + 781 10 425 424 434 + 782 11 422 424 434 + 783 12 428 426 430 + 784 13 422 426 430 + 785 14 427 426 430 + 786 15 422 426 428 + 787 16 427 426 428 + 788 17 422 426 427 + 789 18 426 428 429 + 790 19 431 430 426 + 791 19 432 430 426 + 792 19 433 430 426 + 793 20 431 430 432 + 794 20 431 430 433 + 795 20 432 430 433 + 796 74 424 434 436 + 797 75 435 434 436 + 798 23 435 434 424 + 799 76 439 436 434 + 800 77 437 436 439 + 801 77 438 436 439 + 802 78 437 436 434 + 803 78 438 436 434 + 804 79 437 436 438 + 805 80 440 439 436 + 806 10 440 439 441 + 807 81 441 439 436 + 808 21 443 441 439 + 809 22 442 441 443 + 810 23 442 441 439 + 811 27 445 443 447 + 812 24 445 443 441 + 813 5 444 443 445 + 814 28 441 443 447 + 815 29 444 443 447 + 816 26 444 443 441 + 817 9 443 445 446 + 818 10 446 445 451 + 819 11 443 445 451 + 820 30 443 447 450 + 821 31 448 447 450 + 822 31 449 447 450 + 823 32 443 447 448 + 824 32 443 447 449 + 825 33 448 447 449 + 826 34 447 450 50 + 827 21 453 451 445 + 828 22 452 451 453 + 829 23 452 451 445 + 830 3 455 453 457 + 831 24 455 453 451 + 832 5 454 453 455 + 833 25 457 453 451 + 834 7 454 453 457 + 835 26 454 453 451 + 836 9 453 455 456 + 837 10 456 455 470 + 838 11 453 455 470 + 839 45 462 457 459 + 840 13 453 457 462 + 841 14 458 457 462 + 842 46 453 457 459 + 843 47 458 457 459 + 844 17 453 457 458 + 845 48 457 459 466 + 846 49 460 459 466 + 847 49 461 459 466 + 848 50 460 459 457 + 849 50 461 459 457 + 850 33 460 459 461 + 851 19 463 462 457 + 852 19 464 462 457 + 853 19 465 462 457 + 854 20 463 462 464 + 855 20 463 462 465 + 856 20 464 462 465 + 857 51 467 466 459 + 858 51 468 466 459 + 859 51 469 466 459 + 860 20 467 466 468 + 861 20 467 466 469 + 862 20 468 466 469 + 863 21 472 470 455 + 864 22 471 470 472 + 865 23 471 470 455 + 866 3 474 472 476 + 867 24 474 472 470 + 868 5 473 472 474 + 869 25 476 472 470 + 870 7 473 472 476 + 871 26 473 472 470 + 872 9 472 474 475 + 873 10 475 474 489 + 874 11 472 474 489 + 875 45 481 476 478 + 876 13 472 476 481 + 877 14 477 476 481 + 878 46 472 476 478 + 879 47 477 476 478 + 880 17 472 476 477 + 881 48 476 478 485 + 882 49 479 478 485 + 883 49 480 478 485 + 884 50 479 478 476 + 885 50 480 478 476 + 886 33 479 478 480 + 887 19 482 481 476 + 888 19 483 481 476 + 889 19 484 481 476 + 890 20 482 481 483 + 891 20 482 481 484 + 892 20 483 481 484 + 893 51 486 485 478 + 894 51 487 485 478 + 895 51 488 485 478 + 896 20 486 485 487 + 897 20 486 485 488 + 898 20 487 485 488 + 899 21 491 489 474 + 900 22 490 489 491 + 901 23 490 489 474 + 902 3 493 491 495 + 903 24 493 491 489 + 904 5 492 491 493 + 905 25 495 491 489 + 906 7 492 491 495 + 907 26 492 491 489 + 908 9 491 493 494 + 909 10 494 493 508 + 910 11 491 493 508 + 911 45 500 495 497 + 912 13 491 495 500 + 913 14 496 495 500 + 914 46 491 495 497 + 915 47 496 495 497 + 916 17 491 495 496 + 917 48 495 497 504 + 918 49 498 497 504 + 919 49 499 497 504 + 920 50 498 497 495 + 921 50 499 497 495 + 922 33 498 497 499 + 923 19 501 500 495 + 924 19 502 500 495 + 925 19 503 500 495 + 926 20 501 500 502 + 927 20 501 500 503 + 928 20 502 500 503 + 929 51 505 504 497 + 930 51 506 504 497 + 931 51 507 504 497 + 932 20 505 504 506 + 933 20 505 504 507 + 934 20 506 504 507 + 935 35 509 508 511 + 936 21 509 508 493 + 937 36 493 508 511 + 938 27 514 509 516 + 939 24 514 509 508 + 940 5 510 509 514 + 941 28 508 509 516 + 942 29 510 509 516 + 943 26 510 509 508 + 944 37 508 511 519 + 945 38 512 511 508 + 946 38 513 511 508 + 947 39 512 511 519 + 948 39 513 511 519 + 949 33 512 511 513 + 950 9 509 514 515 + 951 10 515 514 522 + 952 11 509 514 522 + 953 40 509 516 519 + 954 39 517 516 519 + 955 39 518 516 519 + 956 32 509 516 517 + 957 32 509 516 518 + 958 33 517 516 518 + 959 41 511 519 516 + 960 39 520 519 511 + 961 39 521 519 511 + 962 39 520 519 516 + 963 39 521 519 516 + 964 33 520 519 521 + 965 74 514 522 524 + 966 75 523 522 524 + 967 23 523 522 514 + 968 76 527 524 522 + 969 77 525 524 527 + 970 77 526 524 527 + 971 78 525 524 522 + 972 78 526 524 522 + 973 79 525 524 526 + 974 80 528 527 524 + 975 10 528 527 529 + 976 81 529 527 524 + 977 21 531 529 527 + 978 22 530 529 531 + 979 23 530 529 527 + 980 53 533 531 535 + 981 24 533 531 529 + 982 5 532 531 533 + 983 54 535 531 529 + 984 55 532 531 535 + 985 26 532 531 529 + 986 9 531 533 534 + 987 10 534 533 539 + 988 11 531 533 539 + 989 56 531 535 536 + 990 56 531 535 537 + 991 56 531 535 538 + 992 20 536 535 537 + 993 20 536 535 538 + 994 20 537 535 538 + 995 21 541 539 533 + 996 22 540 539 541 + 997 23 540 539 533 + 998 3 543 541 545 + 999 24 543 541 539 + 1000 5 542 541 543 + 1001 25 545 541 539 + 1002 7 542 541 545 + 1003 26 542 541 539 + 1004 9 541 543 544 + 1005 10 544 543 553 + 1006 11 541 543 553 + 1007 12 547 545 549 + 1008 13 541 545 549 + 1009 14 546 545 549 + 1010 15 541 545 547 + 1011 16 546 545 547 + 1012 17 541 545 546 + 1013 18 545 547 548 + 1014 19 550 549 545 + 1015 19 551 549 545 + 1016 19 552 549 545 + 1017 20 550 549 551 + 1018 20 550 549 552 + 1019 20 551 549 552 + 1020 21 555 553 543 + 1021 22 554 553 555 + 1022 23 554 553 543 + 1023 27 557 555 559 + 1024 24 557 555 553 + 1025 5 556 555 557 + 1026 28 553 555 559 + 1027 29 556 555 559 + 1028 26 556 555 553 + 1029 9 555 557 558 + 1030 10 558 557 563 + 1031 11 555 557 563 + 1032 30 555 559 562 + 1033 31 560 559 562 + 1034 31 561 559 562 + 1035 32 555 559 560 + 1036 32 555 559 561 + 1037 33 560 559 561 + 1038 34 559 562 40 + 1039 35 564 563 566 + 1040 21 564 563 557 + 1041 36 557 563 566 + 1042 27 569 564 571 + 1043 24 569 564 563 + 1044 5 565 564 569 + 1045 28 563 564 571 + 1046 29 565 564 571 + 1047 26 565 564 563 + 1048 37 563 566 574 + 1049 38 567 566 563 + 1050 38 568 566 563 + 1051 39 567 566 574 + 1052 39 568 566 574 + 1053 33 567 566 568 + 1054 9 564 569 570 + 1055 10 570 569 577 + 1056 11 564 569 577 + 1057 40 564 571 574 + 1058 39 572 571 574 + 1059 39 573 571 574 + 1060 32 564 571 572 + 1061 32 564 571 573 + 1062 33 572 571 573 + 1063 41 566 574 571 + 1064 39 575 574 566 + 1065 39 576 574 566 + 1066 39 575 574 571 + 1067 39 576 574 571 + 1068 33 575 574 576 + 1069 74 569 577 579 + 1070 75 578 577 579 + 1071 23 578 577 569 + 1072 76 582 579 577 + 1073 77 580 579 582 + 1074 77 581 579 582 + 1075 78 580 579 577 + 1076 78 581 579 577 + 1077 79 580 579 581 + 1078 80 583 582 579 + 1079 10 583 582 584 + 1080 81 584 582 579 + 1081 21 586 584 582 + 1082 22 585 584 586 + 1083 23 585 584 582 + 1084 27 588 586 590 + 1085 24 588 586 584 + 1086 5 587 586 588 + 1087 28 584 586 590 + 1088 29 587 586 590 + 1089 26 587 586 584 + 1090 9 586 588 589 + 1091 10 589 588 597 + 1092 11 586 588 597 + 1093 62 586 590 593 + 1094 63 591 590 593 + 1095 63 592 590 593 + 1096 32 586 590 591 + 1097 32 586 590 592 + 1098 33 591 590 592 + 1099 83 594 593 595 + 1100 65 594 593 590 + 1101 84 595 593 590 + 1102 85 593 595 596 + 1103 21 599 597 588 + 1104 22 598 597 599 + 1105 23 598 597 588 + 1106 27 601 599 603 + 1107 24 601 599 597 + 1108 5 600 599 601 + 1109 28 597 599 603 + 1110 29 600 599 603 + 1111 26 600 599 597 + 1112 9 599 601 602 + 1113 10 602 601 618 + 1114 11 599 601 618 + 1115 68 599 603 606 + 1116 69 604 603 606 + 1117 69 605 603 606 + 1118 32 599 603 604 + 1119 32 599 603 605 + 1120 33 604 603 605 + 1121 70 607 606 609 + 1122 71 603 606 607 + 1123 71 603 606 609 + 1124 70 611 607 606 + 1125 72 608 607 611 + 1126 72 608 607 606 + 1127 70 606 609 613 + 1128 72 610 609 606 + 1129 72 610 609 613 + 1130 70 615 611 607 + 1131 72 612 611 615 + 1132 72 612 611 607 + 1133 70 609 613 615 + 1134 72 614 613 609 + 1135 72 614 613 615 + 1136 86 616 615 613 + 1137 86 616 615 611 + 1138 70 613 615 611 + 1139 87 617 616 615 + 1140 21 620 618 601 + 1141 22 619 618 620 + 1142 23 619 618 601 + 1143 53 622 620 624 + 1144 24 622 620 618 + 1145 5 621 620 622 + 1146 54 624 620 618 + 1147 55 621 620 624 + 1148 26 621 620 618 + 1149 9 620 622 623 + 1150 10 623 622 628 + 1151 11 620 622 628 + 1152 56 620 624 625 + 1153 56 620 624 626 + 1154 56 620 624 627 + 1155 20 625 624 626 + 1156 20 625 624 627 + 1157 20 626 624 627 + 1158 21 630 628 622 + 1159 22 629 628 630 + 1160 23 629 628 622 + 1161 88 635 630 632 + 1162 89 628 630 632 + 1163 90 631 630 632 + 1164 28 628 630 635 + 1165 29 631 630 635 + 1166 26 631 630 628 + 1167 91 633 632 634 + 1168 92 630 632 633 + 1169 92 630 632 634 + 1170 62 630 635 638 + 1171 63 636 635 638 + 1172 63 637 635 638 + 1173 32 630 635 636 + 1174 32 630 635 637 + 1175 33 636 635 637 + 1176 64 639 638 640 + 1177 65 639 638 635 + 1178 66 635 638 640 + 1179 67 641 640 638 + 1180 67 642 640 638 + 1181 61 641 640 642 + +Dihedrals + + 1 1 3 1 5 7 + 2 2 3 1 5 9 + 3 3 3 1 5 6 + 4 1 4 1 5 7 + 5 2 4 1 5 9 + 6 3 4 1 5 6 + 7 1 2 1 5 7 + 8 2 2 1 5 9 + 9 3 2 1 5 6 + 10 4 9 5 7 8 + 11 5 9 5 7 17 + 12 6 1 5 7 8 + 13 7 1 5 7 17 + 14 8 6 5 7 8 + 15 9 6 5 7 17 + 16 10 7 5 9 13 + 17 11 7 5 9 11 + 18 12 7 5 9 10 + 19 13 1 5 9 13 + 20 14 1 5 9 11 + 21 15 1 5 9 10 + 22 16 6 5 9 13 + 23 17 6 5 9 11 + 24 18 6 5 9 10 + 25 19 8 7 17 19 + 26 20 8 7 17 18 + 27 21 5 7 17 19 + 28 22 5 7 17 18 + 29 23 11 9 13 14 + 30 23 11 9 13 15 + 31 23 11 9 13 16 + 32 24 5 9 13 14 + 33 24 5 9 13 15 + 34 24 5 9 13 16 + 35 25 10 9 13 14 + 36 25 10 9 13 15 + 37 25 10 9 13 16 + 38 26 13 9 11 12 + 39 27 5 9 11 12 + 40 28 10 9 11 12 + 41 29 21 19 17 7 + 42 30 23 19 17 7 + 43 31 20 19 17 7 + 44 32 21 19 17 18 + 45 33 23 19 17 18 + 46 34 20 19 17 18 + 47 4 23 19 21 22 + 48 5 23 19 21 31 + 49 35 17 19 21 22 + 50 36 17 19 21 31 + 51 8 20 19 21 22 + 52 9 20 19 21 31 + 53 10 21 19 23 27 + 54 11 21 19 23 25 + 55 12 21 19 23 24 + 56 37 17 19 23 27 + 57 38 17 19 23 25 + 58 39 17 19 23 24 + 59 16 20 19 23 27 + 60 17 20 19 23 25 + 61 18 20 19 23 24 + 62 19 22 21 31 33 + 63 20 22 21 31 32 + 64 21 19 21 31 33 + 65 22 19 21 31 32 + 66 23 25 23 27 28 + 67 23 25 23 27 29 + 68 23 25 23 27 30 + 69 24 19 23 27 28 + 70 24 19 23 27 29 + 71 24 19 23 27 30 + 72 25 24 23 27 28 + 73 25 24 23 27 29 + 74 25 24 23 27 30 + 75 26 27 23 25 26 + 76 27 19 23 25 26 + 77 28 24 23 25 26 + 78 29 35 33 31 21 + 79 40 37 33 31 21 + 80 31 34 33 31 21 + 81 32 35 33 31 32 + 82 41 37 33 31 32 + 83 34 34 33 31 32 + 84 42 37 33 35 36 + 85 43 37 33 35 41 + 86 35 31 33 35 36 + 87 36 31 33 35 41 + 88 8 34 33 35 36 + 89 9 34 33 35 41 + 90 44 35 33 37 40 + 91 45 35 33 37 38 + 92 45 35 33 37 39 + 93 46 31 33 37 40 + 94 47 31 33 37 38 + 95 47 31 33 37 39 + 96 48 34 33 37 40 + 97 49 34 33 37 38 + 98 49 34 33 37 39 + 99 19 36 35 41 43 + 100 20 36 35 41 42 + 101 21 33 35 41 43 + 102 22 33 35 41 42 + 103 50 33 37 40 562 + 104 51 38 37 40 562 + 105 51 39 37 40 562 + 106 52 37 40 562 559 + 107 29 45 43 41 35 + 108 40 47 43 41 35 + 109 31 44 43 41 35 + 110 32 45 43 41 42 + 111 41 47 43 41 42 + 112 34 44 43 41 42 + 113 42 47 43 45 46 + 114 43 47 43 45 51 + 115 35 41 43 45 46 + 116 36 41 43 45 51 + 117 8 44 43 45 46 + 118 9 44 43 45 51 + 119 44 45 43 47 50 + 120 45 45 43 47 48 + 121 45 45 43 47 49 + 122 46 41 43 47 50 + 123 47 41 43 47 48 + 124 47 41 43 47 49 + 125 48 44 43 47 50 + 126 49 44 43 47 48 + 127 49 44 43 47 49 + 128 19 46 45 51 52 + 129 53 46 45 51 54 + 130 21 43 45 51 52 + 131 54 43 45 51 54 + 132 50 43 47 50 450 + 133 51 48 47 50 450 + 134 51 49 47 50 450 + 135 52 47 50 450 447 + 136 55 57 52 51 54 + 137 56 59 52 51 54 + 138 57 53 52 51 54 + 139 29 57 52 51 45 + 140 40 59 52 51 45 + 141 31 53 52 51 45 + 142 58 52 51 54 62 + 143 59 52 51 54 55 + 144 59 52 51 54 56 + 145 60 45 51 54 62 + 146 61 45 51 54 55 + 147 61 45 51 54 56 + 148 42 59 52 57 58 + 149 43 59 52 57 65 + 150 35 51 52 57 58 + 151 36 51 52 57 65 + 152 8 53 52 57 58 + 153 9 53 52 57 65 + 154 62 57 52 59 62 + 155 45 57 52 59 60 + 156 45 57 52 59 61 + 157 63 51 52 59 62 + 158 47 51 52 59 60 + 159 47 51 52 59 61 + 160 64 53 52 59 62 + 161 49 53 52 59 60 + 162 49 53 52 59 61 + 163 65 51 54 62 59 + 164 66 63 62 54 51 + 165 66 64 62 54 51 + 166 67 55 54 62 59 + 167 68 55 54 62 63 + 168 68 55 54 62 64 + 169 67 56 54 62 59 + 170 68 56 54 62 63 + 171 68 56 54 62 64 + 172 19 58 57 65 67 + 173 20 58 57 65 66 + 174 21 52 57 65 67 + 175 22 52 57 65 66 + 176 69 52 59 62 54 + 177 70 52 59 62 63 + 178 70 52 59 62 64 + 179 67 60 59 62 54 + 180 68 60 59 62 63 + 181 68 60 59 62 64 + 182 67 61 59 62 54 + 183 68 61 59 62 63 + 184 68 61 59 62 64 + 185 29 69 67 65 57 + 186 40 71 67 65 57 + 187 31 68 67 65 57 + 188 32 69 67 65 66 + 189 41 71 67 65 66 + 190 34 68 67 65 66 + 191 42 71 67 69 70 + 192 43 71 67 69 76 + 193 35 65 67 69 70 + 194 36 65 67 69 76 + 195 8 68 67 69 70 + 196 9 68 67 69 76 + 197 71 69 67 71 74 + 198 45 69 67 71 72 + 199 45 69 67 71 73 + 200 72 65 67 71 74 + 201 47 65 67 71 72 + 202 47 65 67 71 73 + 203 73 68 67 71 74 + 204 49 68 67 71 72 + 205 49 68 67 71 73 + 206 19 70 69 76 78 + 207 20 70 69 76 77 + 208 21 67 69 76 78 + 209 22 67 69 76 77 + 210 74 75 74 71 67 + 211 75 75 74 71 72 + 212 75 75 74 71 73 + 213 29 80 78 76 69 + 214 30 82 78 76 69 + 215 31 79 78 76 69 + 216 32 80 78 76 77 + 217 33 82 78 76 77 + 218 34 79 78 76 77 + 219 4 82 78 80 81 + 220 5 82 78 80 95 + 221 35 76 78 80 81 + 222 36 76 78 80 95 + 223 8 79 78 80 81 + 224 9 79 78 80 95 + 225 10 80 78 82 87 + 226 76 80 78 82 84 + 227 12 80 78 82 83 + 228 37 76 78 82 87 + 229 77 76 78 82 84 + 230 39 76 78 82 83 + 231 16 79 78 82 87 + 232 78 79 78 82 84 + 233 18 79 78 82 83 + 234 19 81 80 95 97 + 235 20 81 80 95 96 + 236 21 78 80 95 97 + 237 22 78 80 95 96 + 238 79 84 82 87 88 + 239 79 84 82 87 89 + 240 79 84 82 87 90 + 241 24 78 82 87 88 + 242 24 78 82 87 89 + 243 24 78 82 87 90 + 244 25 83 82 87 88 + 245 25 83 82 87 89 + 246 25 83 82 87 90 + 247 80 87 82 84 91 + 248 81 87 82 84 85 + 249 81 87 82 84 86 + 250 82 78 82 84 91 + 251 83 78 82 84 85 + 252 83 78 82 84 86 + 253 84 83 82 84 91 + 254 85 83 82 84 85 + 255 85 83 82 84 86 + 256 86 92 91 84 82 + 257 86 93 91 84 82 + 258 86 94 91 84 82 + 259 87 92 91 84 85 + 260 87 93 91 84 85 + 261 87 94 91 84 85 + 262 87 92 91 84 86 + 263 87 93 91 84 86 + 264 87 94 91 84 86 + 265 29 99 97 95 80 + 266 30 101 97 95 80 + 267 31 98 97 95 80 + 268 32 99 97 95 96 + 269 33 101 97 95 96 + 270 34 98 97 95 96 + 271 4 101 97 99 100 + 272 5 101 97 99 111 + 273 35 95 97 99 100 + 274 36 95 97 99 111 + 275 8 98 97 99 100 + 276 9 98 97 99 111 + 277 10 99 97 101 103 + 278 10 99 97 101 107 + 279 12 99 97 101 102 + 280 37 95 97 101 103 + 281 37 95 97 101 107 + 282 39 95 97 101 102 + 283 16 98 97 101 103 + 284 16 98 97 101 107 + 285 18 98 97 101 102 + 286 19 100 99 111 113 + 287 20 100 99 111 112 + 288 21 97 99 111 113 + 289 22 97 99 111 112 + 290 88 107 101 103 104 + 291 88 107 101 103 105 + 292 88 107 101 103 106 + 293 24 97 101 103 104 + 294 24 97 101 103 105 + 295 24 97 101 103 106 + 296 25 102 101 103 104 + 297 25 102 101 103 105 + 298 25 102 101 103 106 + 299 88 103 101 107 108 + 300 88 103 101 107 109 + 301 88 103 101 107 110 + 302 24 97 101 107 108 + 303 24 97 101 107 109 + 304 24 97 101 107 110 + 305 25 102 101 107 108 + 306 25 102 101 107 109 + 307 25 102 101 107 110 + 308 29 115 113 111 99 + 309 89 117 113 111 99 + 310 31 114 113 111 99 + 311 32 115 113 111 112 + 312 90 117 113 111 112 + 313 34 114 113 111 112 + 314 91 117 113 115 116 + 315 92 117 113 115 121 + 316 35 111 113 115 116 + 317 36 111 113 115 121 + 318 8 114 113 115 116 + 319 9 114 113 115 121 + 320 93 115 113 117 118 + 321 93 115 113 117 119 + 322 93 115 113 117 120 + 323 94 111 113 117 118 + 324 94 111 113 117 119 + 325 94 111 113 117 120 + 326 95 114 113 117 118 + 327 95 114 113 117 119 + 328 95 114 113 117 120 + 329 19 116 115 121 123 + 330 20 116 115 121 122 + 331 21 113 115 121 123 + 332 22 113 115 121 122 + 333 29 125 123 121 115 + 334 40 127 123 121 115 + 335 31 124 123 121 115 + 336 32 125 123 121 122 + 337 41 127 123 121 122 + 338 34 124 123 121 122 + 339 42 127 123 125 126 + 340 43 127 123 125 144 + 341 35 121 123 125 126 + 342 36 121 123 125 144 + 343 8 124 123 125 126 + 344 9 124 123 125 144 + 345 62 125 123 127 130 + 346 45 125 123 127 128 + 347 45 125 123 127 129 + 348 63 121 123 127 130 + 349 47 121 123 127 128 + 350 47 121 123 127 129 + 351 64 124 123 127 130 + 352 49 124 123 127 128 + 353 49 124 123 127 129 + 354 19 126 125 144 146 + 355 20 126 125 144 145 + 356 21 123 125 144 146 + 357 22 123 125 144 145 + 358 69 123 127 130 133 + 359 70 123 127 130 131 + 360 70 123 127 130 132 + 361 67 128 127 130 133 + 362 68 128 127 130 131 + 363 68 128 127 130 132 + 364 67 129 127 130 133 + 365 68 129 127 130 131 + 366 68 129 127 130 132 + 367 65 136 133 130 127 + 368 67 134 133 130 127 + 369 67 135 133 130 127 + 370 66 131 130 133 136 + 371 68 131 130 133 134 + 372 68 131 130 133 135 + 373 66 132 130 133 136 + 374 68 132 130 133 134 + 375 68 132 130 133 135 + 376 96 137 136 133 130 + 377 97 137 136 133 134 + 378 97 137 136 133 135 + 379 98 133 136 137 138 + 380 98 133 136 137 141 + 381 99 141 137 138 139 + 382 99 141 137 138 140 + 383 100 136 137 138 139 + 384 100 136 137 138 140 + 385 99 138 137 141 142 + 386 99 138 137 141 143 + 387 100 136 137 141 142 + 388 100 136 137 141 143 + 389 29 148 146 144 125 + 390 40 150 146 144 125 + 391 31 147 146 144 125 + 392 32 148 146 144 145 + 393 41 150 146 144 145 + 394 34 147 146 144 145 + 395 42 150 146 148 149 + 396 43 150 146 148 155 + 397 35 144 146 148 149 + 398 36 144 146 148 155 + 399 8 147 146 148 149 + 400 9 147 146 148 155 + 401 71 148 146 150 153 + 402 45 148 146 150 151 + 403 45 148 146 150 152 + 404 72 144 146 150 153 + 405 47 144 146 150 151 + 406 47 144 146 150 152 + 407 73 147 146 150 153 + 408 49 147 146 150 151 + 409 49 147 146 150 152 + 410 19 149 148 155 157 + 411 20 149 148 155 156 + 412 21 146 148 155 157 + 413 22 146 148 155 156 + 414 74 154 153 150 146 + 415 75 154 153 150 151 + 416 75 154 153 150 152 + 417 29 159 157 155 148 + 418 40 161 157 155 148 + 419 31 158 157 155 148 + 420 32 159 157 155 156 + 421 41 161 157 155 156 + 422 34 158 157 155 156 + 423 42 161 157 159 160 + 424 43 161 157 159 169 + 425 35 155 157 159 160 + 426 36 155 157 159 169 + 427 8 158 157 159 160 + 428 9 158 157 159 169 + 429 101 159 157 161 164 + 430 45 159 157 161 162 + 431 45 159 157 161 163 + 432 102 155 157 161 164 + 433 47 155 157 161 162 + 434 47 155 157 161 163 + 435 103 158 157 161 164 + 436 49 158 157 161 162 + 437 49 158 157 161 163 + 438 19 160 159 169 171 + 439 20 160 159 169 170 + 440 21 157 159 169 171 + 441 22 157 159 169 170 + 442 104 165 164 161 157 + 443 105 166 164 161 157 + 444 106 165 164 161 162 + 445 107 166 164 161 162 + 446 106 165 164 161 163 + 447 107 166 164 161 163 + 448 108 165 164 166 167 + 449 108 165 164 166 168 + 450 109 161 164 166 167 + 451 109 161 164 166 168 + 452 29 173 171 169 159 + 453 40 175 171 169 159 + 454 31 172 171 169 159 + 455 32 173 171 169 170 + 456 41 175 171 169 170 + 457 34 172 171 169 170 + 458 42 175 171 173 174 + 459 43 175 171 173 189 + 460 35 169 171 173 174 + 461 36 169 171 173 189 + 462 8 172 171 173 174 + 463 9 172 171 173 189 + 464 110 173 171 175 178 + 465 45 173 171 175 176 + 466 45 173 171 175 177 + 467 111 169 171 175 178 + 468 47 169 171 175 176 + 469 47 169 171 175 177 + 470 112 172 171 175 178 + 471 49 172 171 175 176 + 472 49 172 171 175 177 + 473 19 174 173 189 191 + 474 20 174 173 189 190 + 475 21 171 173 189 191 + 476 22 171 173 189 190 + 477 113 171 175 178 179 + 478 113 171 175 178 181 + 479 114 176 175 178 179 + 480 114 176 175 178 181 + 481 114 177 175 178 179 + 482 114 177 175 178 181 + 483 115 181 178 179 183 + 484 116 180 179 178 181 + 485 117 175 178 179 183 + 486 118 180 179 178 175 + 487 115 179 178 181 185 + 488 116 182 181 178 179 + 489 117 175 178 181 185 + 490 118 182 181 178 175 + 491 115 178 179 183 187 + 492 116 184 183 179 178 + 493 116 180 179 183 187 + 494 119 180 179 183 184 + 495 115 178 181 185 187 + 496 116 186 185 181 178 + 497 116 182 181 185 187 + 498 119 182 181 185 186 + 499 115 179 183 187 185 + 500 116 188 187 183 179 + 501 116 184 183 187 185 + 502 119 184 183 187 188 + 503 115 181 185 187 183 + 504 116 188 187 185 181 + 505 116 186 185 187 183 + 506 119 186 185 187 188 + 507 29 193 191 189 173 + 508 40 195 191 189 173 + 509 31 192 191 189 173 + 510 32 193 191 189 190 + 511 41 195 191 189 190 + 512 34 192 191 189 190 + 513 42 195 191 193 194 + 514 43 195 191 193 203 + 515 35 189 191 193 194 + 516 36 189 191 193 203 + 517 8 192 191 193 194 + 518 9 192 191 193 203 + 519 101 193 191 195 198 + 520 45 193 191 195 196 + 521 45 193 191 195 197 + 522 102 189 191 195 198 + 523 47 189 191 195 196 + 524 47 189 191 195 197 + 525 103 192 191 195 198 + 526 49 192 191 195 196 + 527 49 192 191 195 197 + 528 19 194 193 203 205 + 529 20 194 193 203 204 + 530 21 191 193 203 205 + 531 22 191 193 203 204 + 532 104 199 198 195 191 + 533 105 200 198 195 191 + 534 106 199 198 195 196 + 535 107 200 198 195 196 + 536 106 199 198 195 197 + 537 107 200 198 195 197 + 538 108 199 198 200 201 + 539 108 199 198 200 202 + 540 109 195 198 200 201 + 541 109 195 198 200 202 + 542 29 207 205 203 193 + 543 30 209 205 203 193 + 544 31 206 205 203 193 + 545 32 207 205 203 204 + 546 33 209 205 203 204 + 547 34 206 205 203 204 + 548 4 209 205 207 208 + 549 5 209 205 207 219 + 550 35 203 205 207 208 + 551 36 203 205 207 219 + 552 8 206 205 207 208 + 553 9 206 205 207 219 + 554 10 207 205 209 211 + 555 10 207 205 209 215 + 556 12 207 205 209 210 + 557 37 203 205 209 211 + 558 37 203 205 209 215 + 559 39 203 205 209 210 + 560 16 206 205 209 211 + 561 16 206 205 209 215 + 562 18 206 205 209 210 + 563 19 208 207 219 221 + 564 20 208 207 219 220 + 565 21 205 207 219 221 + 566 22 205 207 219 220 + 567 88 215 209 211 212 + 568 88 215 209 211 213 + 569 88 215 209 211 214 + 570 24 205 209 211 212 + 571 24 205 209 211 213 + 572 24 205 209 211 214 + 573 25 210 209 211 212 + 574 25 210 209 211 213 + 575 25 210 209 211 214 + 576 88 211 209 215 216 + 577 88 211 209 215 217 + 578 88 211 209 215 218 + 579 24 205 209 215 216 + 580 24 205 209 215 217 + 581 24 205 209 215 218 + 582 25 210 209 215 216 + 583 25 210 209 215 217 + 584 25 210 209 215 218 + 585 29 223 221 219 207 + 586 40 225 221 219 207 + 587 31 222 221 219 207 + 588 32 223 221 219 220 + 589 41 225 221 219 220 + 590 34 222 221 219 220 + 591 42 225 221 223 224 + 592 43 225 221 223 229 + 593 35 219 221 223 224 + 594 36 219 221 223 229 + 595 8 222 221 223 224 + 596 9 222 221 223 229 + 597 44 223 221 225 228 + 598 45 223 221 225 226 + 599 45 223 221 225 227 + 600 46 219 221 225 228 + 601 47 219 221 225 226 + 602 47 219 221 225 227 + 603 48 222 221 225 228 + 604 49 222 221 225 226 + 605 49 222 221 225 227 + 606 19 224 223 229 231 + 607 20 224 223 229 230 + 608 21 221 223 229 231 + 609 22 221 223 229 230 + 610 50 221 225 228 374 + 611 51 226 225 228 374 + 612 51 227 225 228 374 + 613 52 225 228 374 371 + 614 29 233 231 229 223 + 615 40 235 231 229 223 + 616 31 232 231 229 223 + 617 32 233 231 229 230 + 618 41 235 231 229 230 + 619 34 232 231 229 230 + 620 42 235 231 233 234 + 621 43 235 231 233 252 + 622 35 229 231 233 234 + 623 36 229 231 233 252 + 624 8 232 231 233 234 + 625 9 232 231 233 252 + 626 62 233 231 235 238 + 627 45 233 231 235 236 + 628 45 233 231 235 237 + 629 63 229 231 235 238 + 630 47 229 231 235 236 + 631 47 229 231 235 237 + 632 64 232 231 235 238 + 633 49 232 231 235 236 + 634 49 232 231 235 237 + 635 19 234 233 252 254 + 636 20 234 233 252 253 + 637 21 231 233 252 254 + 638 22 231 233 252 253 + 639 69 231 235 238 241 + 640 70 231 235 238 239 + 641 70 231 235 238 240 + 642 67 236 235 238 241 + 643 68 236 235 238 239 + 644 68 236 235 238 240 + 645 67 237 235 238 241 + 646 68 237 235 238 239 + 647 68 237 235 238 240 + 648 65 244 241 238 235 + 649 67 242 241 238 235 + 650 67 243 241 238 235 + 651 66 239 238 241 244 + 652 68 239 238 241 242 + 653 68 239 238 241 243 + 654 66 240 238 241 244 + 655 68 240 238 241 242 + 656 68 240 238 241 243 + 657 96 245 244 241 238 + 658 97 245 244 241 242 + 659 97 245 244 241 243 + 660 98 241 244 245 246 + 661 98 241 244 245 249 + 662 99 249 245 246 247 + 663 99 249 245 246 248 + 664 100 244 245 246 247 + 665 100 244 245 246 248 + 666 99 246 245 249 250 + 667 99 246 245 249 251 + 668 100 244 245 249 250 + 669 100 244 245 249 251 + 670 29 256 254 252 233 + 671 40 258 254 252 233 + 672 31 255 254 252 233 + 673 32 256 254 252 253 + 674 41 258 254 252 253 + 675 34 255 254 252 253 + 676 42 258 254 256 257 + 677 43 258 254 256 271 + 678 35 252 254 256 257 + 679 36 252 254 256 271 + 680 8 255 254 256 257 + 681 9 255 254 256 271 + 682 120 256 254 258 261 + 683 45 256 254 258 259 + 684 45 256 254 258 260 + 685 121 252 254 258 261 + 686 47 252 254 258 259 + 687 47 252 254 258 260 + 688 122 255 254 258 261 + 689 49 255 254 258 259 + 690 49 255 254 258 260 + 691 19 257 256 271 272 + 692 53 257 256 271 274 + 693 21 254 256 271 272 + 694 54 254 256 271 274 + 695 123 263 261 258 254 + 696 123 267 261 258 254 + 697 124 262 261 258 254 + 698 81 263 261 258 259 + 699 81 267 261 258 259 + 700 85 262 261 258 259 + 701 81 263 261 258 260 + 702 81 267 261 258 260 + 703 85 262 261 258 260 + 704 88 267 261 263 264 + 705 88 267 261 263 265 + 706 88 267 261 263 266 + 707 79 258 261 263 264 + 708 79 258 261 263 265 + 709 79 258 261 263 266 + 710 25 262 261 263 264 + 711 25 262 261 263 265 + 712 25 262 261 263 266 + 713 88 263 261 267 268 + 714 88 263 261 267 269 + 715 88 263 261 267 270 + 716 79 258 261 267 268 + 717 79 258 261 267 269 + 718 79 258 261 267 270 + 719 25 262 261 267 268 + 720 25 262 261 267 269 + 721 25 262 261 267 270 + 722 55 277 272 271 274 + 723 56 279 272 271 274 + 724 57 273 272 271 274 + 725 29 277 272 271 256 + 726 40 279 272 271 256 + 727 31 273 272 271 256 + 728 58 272 271 274 282 + 729 59 272 271 274 275 + 730 59 272 271 274 276 + 731 60 256 271 274 282 + 732 61 256 271 274 275 + 733 61 256 271 274 276 + 734 42 279 272 277 278 + 735 43 279 272 277 285 + 736 35 271 272 277 278 + 737 36 271 272 277 285 + 738 8 273 272 277 278 + 739 9 273 272 277 285 + 740 62 277 272 279 282 + 741 45 277 272 279 280 + 742 45 277 272 279 281 + 743 63 271 272 279 282 + 744 47 271 272 279 280 + 745 47 271 272 279 281 + 746 64 273 272 279 282 + 747 49 273 272 279 280 + 748 49 273 272 279 281 + 749 65 271 274 282 279 + 750 66 283 282 274 271 + 751 66 284 282 274 271 + 752 67 275 274 282 279 + 753 68 275 274 282 283 + 754 68 275 274 282 284 + 755 67 276 274 282 279 + 756 68 276 274 282 283 + 757 68 276 274 282 284 + 758 125 278 277 285 287 + 759 20 278 277 285 286 + 760 126 272 277 285 287 + 761 22 272 277 285 286 + 762 69 272 279 282 274 + 763 70 272 279 282 283 + 764 70 272 279 282 284 + 765 67 280 279 282 274 + 766 68 280 279 282 283 + 767 68 280 279 282 284 + 768 67 281 279 282 274 + 769 68 281 279 282 283 + 770 68 281 279 282 284 + 771 127 277 285 287 290 + 772 128 277 285 287 288 + 773 128 277 285 287 289 + 774 129 286 285 287 290 + 775 130 286 285 287 288 + 776 130 286 285 287 289 + 777 131 291 290 287 285 + 778 132 292 290 287 285 + 779 133 291 290 287 288 + 780 134 292 290 287 288 + 781 133 291 290 287 289 + 782 134 292 290 287 289 + 783 19 291 290 292 294 + 784 20 291 290 292 293 + 785 135 287 290 292 294 + 786 136 287 290 292 293 + 787 29 296 294 292 290 + 788 30 298 294 292 290 + 789 31 295 294 292 290 + 790 32 296 294 292 293 + 791 33 298 294 292 293 + 792 34 295 294 292 293 + 793 4 298 294 296 297 + 794 5 298 294 296 306 + 795 35 292 294 296 297 + 796 36 292 294 296 306 + 797 8 295 294 296 297 + 798 9 295 294 296 306 + 799 10 296 294 298 302 + 800 11 296 294 298 300 + 801 12 296 294 298 299 + 802 37 292 294 298 302 + 803 38 292 294 298 300 + 804 39 292 294 298 299 + 805 16 295 294 298 302 + 806 17 295 294 298 300 + 807 18 295 294 298 299 + 808 19 297 296 306 307 + 809 53 297 296 306 309 + 810 21 294 296 306 307 + 811 54 294 296 306 309 + 812 23 300 298 302 303 + 813 23 300 298 302 304 + 814 23 300 298 302 305 + 815 24 294 298 302 303 + 816 24 294 298 302 304 + 817 24 294 298 302 305 + 818 25 299 298 302 303 + 819 25 299 298 302 304 + 820 25 299 298 302 305 + 821 26 302 298 300 301 + 822 27 294 298 300 301 + 823 28 299 298 300 301 + 824 55 312 307 306 309 + 825 56 314 307 306 309 + 826 57 308 307 306 309 + 827 29 312 307 306 296 + 828 40 314 307 306 296 + 829 31 308 307 306 296 + 830 58 307 306 309 317 + 831 59 307 306 309 310 + 832 59 307 306 309 311 + 833 60 296 306 309 317 + 834 61 296 306 309 310 + 835 61 296 306 309 311 + 836 42 314 307 312 313 + 837 43 314 307 312 320 + 838 35 306 307 312 313 + 839 36 306 307 312 320 + 840 8 308 307 312 313 + 841 9 308 307 312 320 + 842 62 312 307 314 317 + 843 45 312 307 314 315 + 844 45 312 307 314 316 + 845 63 306 307 314 317 + 846 47 306 307 314 315 + 847 47 306 307 314 316 + 848 64 308 307 314 317 + 849 49 308 307 314 315 + 850 49 308 307 314 316 + 851 65 306 309 317 314 + 852 66 318 317 309 306 + 853 66 319 317 309 306 + 854 67 310 309 317 314 + 855 68 310 309 317 318 + 856 68 310 309 317 319 + 857 67 311 309 317 314 + 858 68 311 309 317 318 + 859 68 311 309 317 319 + 860 19 313 312 320 322 + 861 20 313 312 320 321 + 862 21 307 312 320 322 + 863 22 307 312 320 321 + 864 69 307 314 317 309 + 865 70 307 314 317 318 + 866 70 307 314 317 319 + 867 67 315 314 317 309 + 868 68 315 314 317 318 + 869 68 315 314 317 319 + 870 67 316 314 317 309 + 871 68 316 314 317 318 + 872 68 316 314 317 319 + 873 29 324 322 320 312 + 874 40 326 322 320 312 + 875 31 323 322 320 312 + 876 32 324 322 320 321 + 877 41 326 322 320 321 + 878 34 323 322 320 321 + 879 42 326 322 324 325 + 880 43 326 322 324 336 + 881 35 320 322 324 325 + 882 36 320 322 324 336 + 883 8 323 322 324 325 + 884 9 323 322 324 336 + 885 62 324 322 326 329 + 886 45 324 322 326 327 + 887 45 324 322 326 328 + 888 63 320 322 326 329 + 889 47 320 322 326 327 + 890 47 320 322 326 328 + 891 64 323 322 326 329 + 892 49 323 322 326 327 + 893 49 323 322 326 328 + 894 19 325 324 336 338 + 895 20 325 324 336 337 + 896 21 322 324 336 338 + 897 22 322 324 336 337 + 898 137 322 326 329 332 + 899 70 322 326 329 330 + 900 70 322 326 329 331 + 901 138 327 326 329 332 + 902 68 327 326 329 330 + 903 68 327 326 329 331 + 904 138 328 326 329 332 + 905 68 328 326 329 330 + 906 68 328 326 329 331 + 907 139 333 332 329 326 + 908 140 334 332 329 326 + 909 106 333 332 329 330 + 910 141 334 332 329 330 + 911 106 333 332 329 331 + 912 141 334 332 329 331 + 913 142 333 332 334 335 + 914 143 329 332 334 335 + 915 29 340 338 336 324 + 916 89 342 338 336 324 + 917 31 339 338 336 324 + 918 32 340 338 336 337 + 919 90 342 338 336 337 + 920 34 339 338 336 337 + 921 91 342 338 340 341 + 922 92 342 338 340 346 + 923 35 336 338 340 341 + 924 36 336 338 340 346 + 925 8 339 338 340 341 + 926 9 339 338 340 346 + 927 93 340 338 342 343 + 928 93 340 338 342 344 + 929 93 340 338 342 345 + 930 94 336 338 342 343 + 931 94 336 338 342 344 + 932 94 336 338 342 345 + 933 95 339 338 342 343 + 934 95 339 338 342 344 + 935 95 339 338 342 345 + 936 19 341 340 346 348 + 937 20 341 340 346 347 + 938 21 338 340 346 348 + 939 22 338 340 346 347 + 940 29 350 348 346 340 + 941 30 352 348 346 340 + 942 31 349 348 346 340 + 943 32 350 348 346 347 + 944 33 352 348 346 347 + 945 34 349 348 346 347 + 946 4 352 348 350 351 + 947 5 352 348 350 365 + 948 35 346 348 350 351 + 949 36 346 348 350 365 + 950 8 349 348 350 351 + 951 9 349 348 350 365 + 952 10 350 348 352 357 + 953 76 350 348 352 354 + 954 12 350 348 352 353 + 955 37 346 348 352 357 + 956 77 346 348 352 354 + 957 39 346 348 352 353 + 958 16 349 348 352 357 + 959 78 349 348 352 354 + 960 18 349 348 352 353 + 961 19 351 350 365 367 + 962 20 351 350 365 366 + 963 21 348 350 365 367 + 964 22 348 350 365 366 + 965 79 354 352 357 358 + 966 79 354 352 357 359 + 967 79 354 352 357 360 + 968 24 348 352 357 358 + 969 24 348 352 357 359 + 970 24 348 352 357 360 + 971 25 353 352 357 358 + 972 25 353 352 357 359 + 973 25 353 352 357 360 + 974 80 357 352 354 361 + 975 81 357 352 354 355 + 976 81 357 352 354 356 + 977 82 348 352 354 361 + 978 83 348 352 354 355 + 979 83 348 352 354 356 + 980 84 353 352 354 361 + 981 85 353 352 354 355 + 982 85 353 352 354 356 + 983 86 362 361 354 352 + 984 86 363 361 354 352 + 985 86 364 361 354 352 + 986 87 362 361 354 355 + 987 87 363 361 354 355 + 988 87 364 361 354 355 + 989 87 362 361 354 356 + 990 87 363 361 354 356 + 991 87 364 361 354 356 + 992 29 369 367 365 350 + 993 40 371 367 365 350 + 994 31 368 367 365 350 + 995 32 369 367 365 366 + 996 41 371 367 365 366 + 997 34 368 367 365 366 + 998 42 371 367 369 370 + 999 43 371 367 369 375 + 1000 35 365 367 369 370 + 1001 36 365 367 369 375 + 1002 8 368 367 369 370 + 1003 9 368 367 369 375 + 1004 44 369 367 371 374 + 1005 45 369 367 371 372 + 1006 45 369 367 371 373 + 1007 46 365 367 371 374 + 1008 47 365 367 371 372 + 1009 47 365 367 371 373 + 1010 48 368 367 371 374 + 1011 49 368 367 371 372 + 1012 49 368 367 371 373 + 1013 19 370 369 375 377 + 1014 20 370 369 375 376 + 1015 21 367 369 375 377 + 1016 22 367 369 375 376 + 1017 50 367 371 374 228 + 1018 51 372 371 374 228 + 1019 51 373 371 374 228 + 1020 29 379 377 375 369 + 1021 89 381 377 375 369 + 1022 31 378 377 375 369 + 1023 32 379 377 375 376 + 1024 90 381 377 375 376 + 1025 34 378 377 375 376 + 1026 91 381 377 379 380 + 1027 92 381 377 379 385 + 1028 35 375 377 379 380 + 1029 36 375 377 379 385 + 1030 8 378 377 379 380 + 1031 9 378 377 379 385 + 1032 93 379 377 381 382 + 1033 93 379 377 381 383 + 1034 93 379 377 381 384 + 1035 94 375 377 381 382 + 1036 94 375 377 381 383 + 1037 94 375 377 381 384 + 1038 95 378 377 381 382 + 1039 95 378 377 381 383 + 1040 95 378 377 381 384 + 1041 19 380 379 385 387 + 1042 20 380 379 385 386 + 1043 21 377 379 385 387 + 1044 22 377 379 385 386 + 1045 29 389 387 385 379 + 1046 30 391 387 385 379 + 1047 31 388 387 385 379 + 1048 32 389 387 385 386 + 1049 33 391 387 385 386 + 1050 34 388 387 385 386 + 1051 4 391 387 389 390 + 1052 5 391 387 389 399 + 1053 35 385 387 389 390 + 1054 36 385 387 389 399 + 1055 8 388 387 389 390 + 1056 9 388 387 389 399 + 1057 10 389 387 391 395 + 1058 11 389 387 391 393 + 1059 12 389 387 391 392 + 1060 37 385 387 391 395 + 1061 38 385 387 391 393 + 1062 39 385 387 391 392 + 1063 16 388 387 391 395 + 1064 17 388 387 391 393 + 1065 18 388 387 391 392 + 1066 19 390 389 399 401 + 1067 20 390 389 399 400 + 1068 21 387 389 399 401 + 1069 22 387 389 399 400 + 1070 23 393 391 395 396 + 1071 23 393 391 395 397 + 1072 23 393 391 395 398 + 1073 24 387 391 395 396 + 1074 24 387 391 395 397 + 1075 24 387 391 395 398 + 1076 25 392 391 395 396 + 1077 25 392 391 395 397 + 1078 25 392 391 395 398 + 1079 26 395 391 393 394 + 1080 27 387 391 393 394 + 1081 28 392 391 393 394 + 1082 29 403 401 399 389 + 1083 40 405 401 399 389 + 1084 31 402 401 399 389 + 1085 32 403 401 399 400 + 1086 41 405 401 399 400 + 1087 34 402 401 399 400 + 1088 42 405 401 403 404 + 1089 43 405 401 403 420 + 1090 35 399 401 403 404 + 1091 36 399 401 403 420 + 1092 8 402 401 403 404 + 1093 9 402 401 403 420 + 1094 110 403 401 405 408 + 1095 45 403 401 405 406 + 1096 45 403 401 405 407 + 1097 111 399 401 405 408 + 1098 47 399 401 405 406 + 1099 47 399 401 405 407 + 1100 112 402 401 405 408 + 1101 49 402 401 405 406 + 1102 49 402 401 405 407 + 1103 19 404 403 420 422 + 1104 20 404 403 420 421 + 1105 21 401 403 420 422 + 1106 22 401 403 420 421 + 1107 113 401 405 408 409 + 1108 113 401 405 408 411 + 1109 114 406 405 408 409 + 1110 114 406 405 408 411 + 1111 114 407 405 408 409 + 1112 114 407 405 408 411 + 1113 115 411 408 409 413 + 1114 116 410 409 408 411 + 1115 117 405 408 409 413 + 1116 118 410 409 408 405 + 1117 115 409 408 411 415 + 1118 116 412 411 408 409 + 1119 117 405 408 411 415 + 1120 118 412 411 408 405 + 1121 115 408 409 413 417 + 1122 116 414 413 409 408 + 1123 116 410 409 413 417 + 1124 119 410 409 413 414 + 1125 115 408 411 415 417 + 1126 116 416 415 411 408 + 1127 116 412 411 415 417 + 1128 119 412 411 415 416 + 1129 144 418 417 413 409 + 1130 115 409 413 417 415 + 1131 145 414 413 417 418 + 1132 116 414 413 417 415 + 1133 144 418 417 415 411 + 1134 115 411 415 417 413 + 1135 145 416 415 417 418 + 1136 116 416 415 417 413 + 1137 146 419 418 417 415 + 1138 146 419 418 417 413 + 1139 29 424 422 420 403 + 1140 30 426 422 420 403 + 1141 31 423 422 420 403 + 1142 32 424 422 420 421 + 1143 33 426 422 420 421 + 1144 34 423 422 420 421 + 1145 4 426 422 424 425 + 1146 5 426 422 424 434 + 1147 35 420 422 424 425 + 1148 36 420 422 424 434 + 1149 8 423 422 424 425 + 1150 9 423 422 424 434 + 1151 10 424 422 426 430 + 1152 11 424 422 426 428 + 1153 12 424 422 426 427 + 1154 37 420 422 426 430 + 1155 38 420 422 426 428 + 1156 39 420 422 426 427 + 1157 16 423 422 426 430 + 1158 17 423 422 426 428 + 1159 18 423 422 426 427 + 1160 125 425 424 434 436 + 1161 20 425 424 434 435 + 1162 126 422 424 434 436 + 1163 22 422 424 434 435 + 1164 23 428 426 430 431 + 1165 23 428 426 430 432 + 1166 23 428 426 430 433 + 1167 24 422 426 430 431 + 1168 24 422 426 430 432 + 1169 24 422 426 430 433 + 1170 25 427 426 430 431 + 1171 25 427 426 430 432 + 1172 25 427 426 430 433 + 1173 26 430 426 428 429 + 1174 27 422 426 428 429 + 1175 28 427 426 428 429 + 1176 127 424 434 436 439 + 1177 128 424 434 436 437 + 1178 128 424 434 436 438 + 1179 129 435 434 436 439 + 1180 130 435 434 436 437 + 1181 130 435 434 436 438 + 1182 131 440 439 436 434 + 1183 132 441 439 436 434 + 1184 133 440 439 436 437 + 1185 134 441 439 436 437 + 1186 133 440 439 436 438 + 1187 134 441 439 436 438 + 1188 19 440 439 441 443 + 1189 20 440 439 441 442 + 1190 135 436 439 441 443 + 1191 136 436 439 441 442 + 1192 29 445 443 441 439 + 1193 40 447 443 441 439 + 1194 31 444 443 441 439 + 1195 32 445 443 441 442 + 1196 41 447 443 441 442 + 1197 34 444 443 441 442 + 1198 42 447 443 445 446 + 1199 43 447 443 445 451 + 1200 35 441 443 445 446 + 1201 36 441 443 445 451 + 1202 8 444 443 445 446 + 1203 9 444 443 445 451 + 1204 44 445 443 447 450 + 1205 45 445 443 447 448 + 1206 45 445 443 447 449 + 1207 46 441 443 447 450 + 1208 47 441 443 447 448 + 1209 47 441 443 447 449 + 1210 48 444 443 447 450 + 1211 49 444 443 447 448 + 1212 49 444 443 447 449 + 1213 19 446 445 451 453 + 1214 20 446 445 451 452 + 1215 21 443 445 451 453 + 1216 22 443 445 451 452 + 1217 50 443 447 450 50 + 1218 51 448 447 450 50 + 1219 51 449 447 450 50 + 1220 29 455 453 451 445 + 1221 30 457 453 451 445 + 1222 31 454 453 451 445 + 1223 32 455 453 451 452 + 1224 33 457 453 451 452 + 1225 34 454 453 451 452 + 1226 4 457 453 455 456 + 1227 5 457 453 455 470 + 1228 35 451 453 455 456 + 1229 36 451 453 455 470 + 1230 8 454 453 455 456 + 1231 9 454 453 455 470 + 1232 10 455 453 457 462 + 1233 76 455 453 457 459 + 1234 12 455 453 457 458 + 1235 37 451 453 457 462 + 1236 77 451 453 457 459 + 1237 39 451 453 457 458 + 1238 16 454 453 457 462 + 1239 78 454 453 457 459 + 1240 18 454 453 457 458 + 1241 19 456 455 470 472 + 1242 20 456 455 470 471 + 1243 21 453 455 470 472 + 1244 22 453 455 470 471 + 1245 79 459 457 462 463 + 1246 79 459 457 462 464 + 1247 79 459 457 462 465 + 1248 24 453 457 462 463 + 1249 24 453 457 462 464 + 1250 24 453 457 462 465 + 1251 25 458 457 462 463 + 1252 25 458 457 462 464 + 1253 25 458 457 462 465 + 1254 80 462 457 459 466 + 1255 81 462 457 459 460 + 1256 81 462 457 459 461 + 1257 82 453 457 459 466 + 1258 83 453 457 459 460 + 1259 83 453 457 459 461 + 1260 84 458 457 459 466 + 1261 85 458 457 459 460 + 1262 85 458 457 459 461 + 1263 86 467 466 459 457 + 1264 86 468 466 459 457 + 1265 86 469 466 459 457 + 1266 87 467 466 459 460 + 1267 87 468 466 459 460 + 1268 87 469 466 459 460 + 1269 87 467 466 459 461 + 1270 87 468 466 459 461 + 1271 87 469 466 459 461 + 1272 29 474 472 470 455 + 1273 30 476 472 470 455 + 1274 31 473 472 470 455 + 1275 32 474 472 470 471 + 1276 33 476 472 470 471 + 1277 34 473 472 470 471 + 1278 4 476 472 474 475 + 1279 5 476 472 474 489 + 1280 35 470 472 474 475 + 1281 36 470 472 474 489 + 1282 8 473 472 474 475 + 1283 9 473 472 474 489 + 1284 10 474 472 476 481 + 1285 76 474 472 476 478 + 1286 12 474 472 476 477 + 1287 37 470 472 476 481 + 1288 77 470 472 476 478 + 1289 39 470 472 476 477 + 1290 16 473 472 476 481 + 1291 78 473 472 476 478 + 1292 18 473 472 476 477 + 1293 19 475 474 489 491 + 1294 20 475 474 489 490 + 1295 21 472 474 489 491 + 1296 22 472 474 489 490 + 1297 79 478 476 481 482 + 1298 79 478 476 481 483 + 1299 79 478 476 481 484 + 1300 24 472 476 481 482 + 1301 24 472 476 481 483 + 1302 24 472 476 481 484 + 1303 25 477 476 481 482 + 1304 25 477 476 481 483 + 1305 25 477 476 481 484 + 1306 80 481 476 478 485 + 1307 81 481 476 478 479 + 1308 81 481 476 478 480 + 1309 82 472 476 478 485 + 1310 83 472 476 478 479 + 1311 83 472 476 478 480 + 1312 84 477 476 478 485 + 1313 85 477 476 478 479 + 1314 85 477 476 478 480 + 1315 86 486 485 478 476 + 1316 86 487 485 478 476 + 1317 86 488 485 478 476 + 1318 87 486 485 478 479 + 1319 87 487 485 478 479 + 1320 87 488 485 478 479 + 1321 87 486 485 478 480 + 1322 87 487 485 478 480 + 1323 87 488 485 478 480 + 1324 29 493 491 489 474 + 1325 30 495 491 489 474 + 1326 31 492 491 489 474 + 1327 32 493 491 489 490 + 1328 33 495 491 489 490 + 1329 34 492 491 489 490 + 1330 4 495 491 493 494 + 1331 5 495 491 493 508 + 1332 35 489 491 493 494 + 1333 36 489 491 493 508 + 1334 8 492 491 493 494 + 1335 9 492 491 493 508 + 1336 10 493 491 495 500 + 1337 76 493 491 495 497 + 1338 12 493 491 495 496 + 1339 37 489 491 495 500 + 1340 77 489 491 495 497 + 1341 39 489 491 495 496 + 1342 16 492 491 495 500 + 1343 78 492 491 495 497 + 1344 18 492 491 495 496 + 1345 19 494 493 508 509 + 1346 53 494 493 508 511 + 1347 21 491 493 508 509 + 1348 54 491 493 508 511 + 1349 79 497 495 500 501 + 1350 79 497 495 500 502 + 1351 79 497 495 500 503 + 1352 24 491 495 500 501 + 1353 24 491 495 500 502 + 1354 24 491 495 500 503 + 1355 25 496 495 500 501 + 1356 25 496 495 500 502 + 1357 25 496 495 500 503 + 1358 80 500 495 497 504 + 1359 81 500 495 497 498 + 1360 81 500 495 497 499 + 1361 82 491 495 497 504 + 1362 83 491 495 497 498 + 1363 83 491 495 497 499 + 1364 84 496 495 497 504 + 1365 85 496 495 497 498 + 1366 85 496 495 497 499 + 1367 86 505 504 497 495 + 1368 86 506 504 497 495 + 1369 86 507 504 497 495 + 1370 87 505 504 497 498 + 1371 87 506 504 497 498 + 1372 87 507 504 497 498 + 1373 87 505 504 497 499 + 1374 87 506 504 497 499 + 1375 87 507 504 497 499 + 1376 55 514 509 508 511 + 1377 56 516 509 508 511 + 1378 57 510 509 508 511 + 1379 29 514 509 508 493 + 1380 40 516 509 508 493 + 1381 31 510 509 508 493 + 1382 58 509 508 511 519 + 1383 59 509 508 511 512 + 1384 59 509 508 511 513 + 1385 60 493 508 511 519 + 1386 61 493 508 511 512 + 1387 61 493 508 511 513 + 1388 42 516 509 514 515 + 1389 43 516 509 514 522 + 1390 35 508 509 514 515 + 1391 36 508 509 514 522 + 1392 8 510 509 514 515 + 1393 9 510 509 514 522 + 1394 62 514 509 516 519 + 1395 45 514 509 516 517 + 1396 45 514 509 516 518 + 1397 63 508 509 516 519 + 1398 47 508 509 516 517 + 1399 47 508 509 516 518 + 1400 64 510 509 516 519 + 1401 49 510 509 516 517 + 1402 49 510 509 516 518 + 1403 65 508 511 519 516 + 1404 66 520 519 511 508 + 1405 66 521 519 511 508 + 1406 67 512 511 519 516 + 1407 68 512 511 519 520 + 1408 68 512 511 519 521 + 1409 67 513 511 519 516 + 1410 68 513 511 519 520 + 1411 68 513 511 519 521 + 1412 125 515 514 522 524 + 1413 20 515 514 522 523 + 1414 126 509 514 522 524 + 1415 22 509 514 522 523 + 1416 69 509 516 519 511 + 1417 70 509 516 519 520 + 1418 70 509 516 519 521 + 1419 67 517 516 519 511 + 1420 68 517 516 519 520 + 1421 68 517 516 519 521 + 1422 67 518 516 519 511 + 1423 68 518 516 519 520 + 1424 68 518 516 519 521 + 1425 127 514 522 524 527 + 1426 128 514 522 524 525 + 1427 128 514 522 524 526 + 1428 129 523 522 524 527 + 1429 130 523 522 524 525 + 1430 130 523 522 524 526 + 1431 131 528 527 524 522 + 1432 132 529 527 524 522 + 1433 133 528 527 524 525 + 1434 134 529 527 524 525 + 1435 133 528 527 524 526 + 1436 134 529 527 524 526 + 1437 19 528 527 529 531 + 1438 20 528 527 529 530 + 1439 135 524 527 529 531 + 1440 136 524 527 529 530 + 1441 29 533 531 529 527 + 1442 89 535 531 529 527 + 1443 31 532 531 529 527 + 1444 32 533 531 529 530 + 1445 90 535 531 529 530 + 1446 34 532 531 529 530 + 1447 91 535 531 533 534 + 1448 92 535 531 533 539 + 1449 35 529 531 533 534 + 1450 36 529 531 533 539 + 1451 8 532 531 533 534 + 1452 9 532 531 533 539 + 1453 93 533 531 535 536 + 1454 93 533 531 535 537 + 1455 93 533 531 535 538 + 1456 94 529 531 535 536 + 1457 94 529 531 535 537 + 1458 94 529 531 535 538 + 1459 95 532 531 535 536 + 1460 95 532 531 535 537 + 1461 95 532 531 535 538 + 1462 19 534 533 539 541 + 1463 20 534 533 539 540 + 1464 21 531 533 539 541 + 1465 22 531 533 539 540 + 1466 29 543 541 539 533 + 1467 30 545 541 539 533 + 1468 31 542 541 539 533 + 1469 32 543 541 539 540 + 1470 33 545 541 539 540 + 1471 34 542 541 539 540 + 1472 4 545 541 543 544 + 1473 5 545 541 543 553 + 1474 35 539 541 543 544 + 1475 36 539 541 543 553 + 1476 8 542 541 543 544 + 1477 9 542 541 543 553 + 1478 10 543 541 545 549 + 1479 11 543 541 545 547 + 1480 12 543 541 545 546 + 1481 37 539 541 545 549 + 1482 38 539 541 545 547 + 1483 39 539 541 545 546 + 1484 16 542 541 545 549 + 1485 17 542 541 545 547 + 1486 18 542 541 545 546 + 1487 19 544 543 553 555 + 1488 20 544 543 553 554 + 1489 21 541 543 553 555 + 1490 22 541 543 553 554 + 1491 23 547 545 549 550 + 1492 23 547 545 549 551 + 1493 23 547 545 549 552 + 1494 24 541 545 549 550 + 1495 24 541 545 549 551 + 1496 24 541 545 549 552 + 1497 25 546 545 549 550 + 1498 25 546 545 549 551 + 1499 25 546 545 549 552 + 1500 26 549 545 547 548 + 1501 27 541 545 547 548 + 1502 28 546 545 547 548 + 1503 29 557 555 553 543 + 1504 40 559 555 553 543 + 1505 31 556 555 553 543 + 1506 32 557 555 553 554 + 1507 41 559 555 553 554 + 1508 34 556 555 553 554 + 1509 42 559 555 557 558 + 1510 43 559 555 557 563 + 1511 35 553 555 557 558 + 1512 36 553 555 557 563 + 1513 8 556 555 557 558 + 1514 9 556 555 557 563 + 1515 44 557 555 559 562 + 1516 45 557 555 559 560 + 1517 45 557 555 559 561 + 1518 46 553 555 559 562 + 1519 47 553 555 559 560 + 1520 47 553 555 559 561 + 1521 48 556 555 559 562 + 1522 49 556 555 559 560 + 1523 49 556 555 559 561 + 1524 19 558 557 563 564 + 1525 53 558 557 563 566 + 1526 21 555 557 563 564 + 1527 54 555 557 563 566 + 1528 50 555 559 562 40 + 1529 51 560 559 562 40 + 1530 51 561 559 562 40 + 1531 55 569 564 563 566 + 1532 56 571 564 563 566 + 1533 57 565 564 563 566 + 1534 29 569 564 563 557 + 1535 40 571 564 563 557 + 1536 31 565 564 563 557 + 1537 58 564 563 566 574 + 1538 59 564 563 566 567 + 1539 59 564 563 566 568 + 1540 60 557 563 566 574 + 1541 61 557 563 566 567 + 1542 61 557 563 566 568 + 1543 42 571 564 569 570 + 1544 43 571 564 569 577 + 1545 35 563 564 569 570 + 1546 36 563 564 569 577 + 1547 8 565 564 569 570 + 1548 9 565 564 569 577 + 1549 62 569 564 571 574 + 1550 45 569 564 571 572 + 1551 45 569 564 571 573 + 1552 63 563 564 571 574 + 1553 47 563 564 571 572 + 1554 47 563 564 571 573 + 1555 64 565 564 571 574 + 1556 49 565 564 571 572 + 1557 49 565 564 571 573 + 1558 65 563 566 574 571 + 1559 66 575 574 566 563 + 1560 66 576 574 566 563 + 1561 67 567 566 574 571 + 1562 68 567 566 574 575 + 1563 68 567 566 574 576 + 1564 67 568 566 574 571 + 1565 68 568 566 574 575 + 1566 68 568 566 574 576 + 1567 125 570 569 577 579 + 1568 20 570 569 577 578 + 1569 126 564 569 577 579 + 1570 22 564 569 577 578 + 1571 69 564 571 574 566 + 1572 70 564 571 574 575 + 1573 70 564 571 574 576 + 1574 67 572 571 574 566 + 1575 68 572 571 574 575 + 1576 68 572 571 574 576 + 1577 67 573 571 574 566 + 1578 68 573 571 574 575 + 1579 68 573 571 574 576 + 1580 127 569 577 579 582 + 1581 128 569 577 579 580 + 1582 128 569 577 579 581 + 1583 129 578 577 579 582 + 1584 130 578 577 579 580 + 1585 130 578 577 579 581 + 1586 131 583 582 579 577 + 1587 132 584 582 579 577 + 1588 133 583 582 579 580 + 1589 134 584 582 579 580 + 1590 133 583 582 579 581 + 1591 134 584 582 579 581 + 1592 19 583 582 584 586 + 1593 20 583 582 584 585 + 1594 135 579 582 584 586 + 1595 136 579 582 584 585 + 1596 29 588 586 584 582 + 1597 40 590 586 584 582 + 1598 31 587 586 584 582 + 1599 32 588 586 584 585 + 1600 41 590 586 584 585 + 1601 34 587 586 584 585 + 1602 42 590 586 588 589 + 1603 43 590 586 588 597 + 1604 35 584 586 588 589 + 1605 36 584 586 588 597 + 1606 8 587 586 588 589 + 1607 9 587 586 588 597 + 1608 101 588 586 590 593 + 1609 45 588 586 590 591 + 1610 45 588 586 590 592 + 1611 102 584 586 590 593 + 1612 47 584 586 590 591 + 1613 47 584 586 590 592 + 1614 103 587 586 590 593 + 1615 49 587 586 590 591 + 1616 49 587 586 590 592 + 1617 19 589 588 597 599 + 1618 20 589 588 597 598 + 1619 21 586 588 597 599 + 1620 22 586 588 597 598 + 1621 104 594 593 590 586 + 1622 147 595 593 590 586 + 1623 106 594 593 590 591 + 1624 141 595 593 590 591 + 1625 106 594 593 590 592 + 1626 141 595 593 590 592 + 1627 142 594 593 595 596 + 1628 143 590 593 595 596 + 1629 29 601 599 597 588 + 1630 40 603 599 597 588 + 1631 31 600 599 597 588 + 1632 32 601 599 597 598 + 1633 41 603 599 597 598 + 1634 34 600 599 597 598 + 1635 42 603 599 601 602 + 1636 43 603 599 601 618 + 1637 35 597 599 601 602 + 1638 36 597 599 601 618 + 1639 8 600 599 601 602 + 1640 9 600 599 601 618 + 1641 110 601 599 603 606 + 1642 45 601 599 603 604 + 1643 45 601 599 603 605 + 1644 111 597 599 603 606 + 1645 47 597 599 603 604 + 1646 47 597 599 603 605 + 1647 112 600 599 603 606 + 1648 49 600 599 603 604 + 1649 49 600 599 603 605 + 1650 19 602 601 618 620 + 1651 20 602 601 618 619 + 1652 21 599 601 618 620 + 1653 22 599 601 618 619 + 1654 113 599 603 606 607 + 1655 113 599 603 606 609 + 1656 114 604 603 606 607 + 1657 114 604 603 606 609 + 1658 114 605 603 606 607 + 1659 114 605 603 606 609 + 1660 115 609 606 607 611 + 1661 116 608 607 606 609 + 1662 117 603 606 607 611 + 1663 118 608 607 606 603 + 1664 115 607 606 609 613 + 1665 116 610 609 606 607 + 1666 117 603 606 609 613 + 1667 118 610 609 606 603 + 1668 115 606 607 611 615 + 1669 116 612 611 607 606 + 1670 116 608 607 611 615 + 1671 119 608 607 611 612 + 1672 115 606 609 613 615 + 1673 116 614 613 609 606 + 1674 116 610 609 613 615 + 1675 119 610 609 613 614 + 1676 144 616 615 611 607 + 1677 115 607 611 615 613 + 1678 145 612 611 615 616 + 1679 116 612 611 615 613 + 1680 144 616 615 613 609 + 1681 115 609 613 615 611 + 1682 145 614 613 615 616 + 1683 116 614 613 615 611 + 1684 146 617 616 615 613 + 1685 146 617 616 615 611 + 1686 29 622 620 618 601 + 1687 89 624 620 618 601 + 1688 31 621 620 618 601 + 1689 32 622 620 618 619 + 1690 90 624 620 618 619 + 1691 34 621 620 618 619 + 1692 91 624 620 622 623 + 1693 92 624 620 622 628 + 1694 35 618 620 622 623 + 1695 36 618 620 622 628 + 1696 8 621 620 622 623 + 1697 9 621 620 622 628 + 1698 93 622 620 624 625 + 1699 93 622 620 624 626 + 1700 93 622 620 624 627 + 1701 94 618 620 624 625 + 1702 94 618 620 624 626 + 1703 94 618 620 624 627 + 1704 95 621 620 624 625 + 1705 95 621 620 624 626 + 1706 95 621 620 624 627 + 1707 19 623 622 628 630 + 1708 20 623 622 628 629 + 1709 21 620 622 628 630 + 1710 22 620 622 628 629 + 1711 148 632 630 628 622 + 1712 40 635 630 628 622 + 1713 31 631 630 628 622 + 1714 149 632 630 628 629 + 1715 41 635 630 628 629 + 1716 34 631 630 628 629 + 1717 150 635 630 632 633 + 1718 150 635 630 632 634 + 1719 151 628 630 632 633 + 1720 151 628 630 632 634 + 1721 152 631 630 632 633 + 1722 152 631 630 632 634 + 1723 153 632 630 635 638 + 1724 154 632 630 635 636 + 1725 154 632 630 635 637 + 1726 102 628 630 635 638 + 1727 47 628 630 635 636 + 1728 47 628 630 635 637 + 1729 103 631 630 635 638 + 1730 49 631 630 635 636 + 1731 49 631 630 635 637 + 1732 104 639 638 635 630 + 1733 105 640 638 635 630 + 1734 106 639 638 635 636 + 1735 107 640 638 635 636 + 1736 106 639 638 635 637 + 1737 107 640 638 635 637 + 1738 108 639 638 640 641 + 1739 108 639 638 640 642 + 1740 109 635 638 640 641 + 1741 109 635 638 640 642 + +Impropers + + 1 1 5 7 17 8 + 2 2 7 17 19 18 + 3 1 19 21 31 22 + 4 2 21 31 33 32 + 5 1 33 35 41 36 + 6 2 35 41 43 42 + 7 1 43 45 51 46 + 8 3 45 51 52 54 + 9 1 52 57 65 58 + 10 2 57 65 67 66 + 11 1 67 69 76 70 + 12 2 69 76 78 77 + 13 1 78 80 95 81 + 14 2 80 95 97 96 + 15 1 97 99 111 100 + 16 2 99 111 113 112 + 17 1 113 115 121 116 + 18 2 115 121 123 122 + 19 1 123 125 144 126 + 20 4 136 137 141 138 + 21 5 139 138 137 140 + 22 5 142 141 137 143 + 23 2 125 144 146 145 + 24 1 146 148 155 149 + 25 2 148 155 157 156 + 26 1 157 159 169 160 + 27 6 161 164 166 165 + 28 7 167 166 164 168 + 29 2 159 169 171 170 + 30 1 171 173 189 174 + 31 8 175 178 181 179 + 32 9 180 179 178 183 + 33 9 182 181 185 178 + 34 9 184 183 179 187 + 35 9 186 185 187 181 + 36 9 188 187 183 185 + 37 2 173 189 191 190 + 38 1 191 193 203 194 + 39 6 195 198 200 199 + 40 7 201 200 198 202 + 41 2 193 203 205 204 + 42 1 205 207 219 208 + 43 2 207 219 221 220 + 44 1 221 223 229 224 + 45 2 223 229 231 230 + 46 1 231 233 252 234 + 47 4 244 245 249 246 + 48 5 247 246 245 248 + 49 5 250 249 245 251 + 50 2 233 252 254 253 + 51 1 254 256 271 257 + 52 3 256 271 272 274 + 53 1 272 277 285 278 + 54 10 277 285 287 286 + 55 11 287 290 292 291 + 56 2 290 292 294 293 + 57 1 294 296 306 297 + 58 3 296 306 307 309 + 59 1 307 312 320 313 + 60 2 312 320 322 321 + 61 1 322 324 336 325 + 62 12 329 332 333 334 + 63 2 324 336 338 337 + 64 1 338 340 346 341 + 65 2 340 346 348 347 + 66 1 348 350 365 351 + 67 2 350 365 367 366 + 68 1 367 369 375 370 + 69 2 369 375 377 376 + 70 1 377 379 385 380 + 71 2 379 385 387 386 + 72 1 387 389 399 390 + 73 2 389 399 401 400 + 74 1 401 403 420 404 + 75 8 405 408 411 409 + 76 9 410 409 408 413 + 77 9 412 411 415 408 + 78 9 414 413 409 417 + 79 9 416 415 417 411 + 80 13 418 417 415 413 + 81 2 403 420 422 421 + 82 1 422 424 434 425 + 83 10 424 434 436 435 + 84 11 436 439 441 440 + 85 2 439 441 443 442 + 86 1 443 445 451 446 + 87 2 445 451 453 452 + 88 1 453 455 470 456 + 89 2 455 470 472 471 + 90 1 472 474 489 475 + 91 2 474 489 491 490 + 92 1 491 493 508 494 + 93 3 493 508 509 511 + 94 1 509 514 522 515 + 95 10 514 522 524 523 + 96 11 524 527 529 528 + 97 2 527 529 531 530 + 98 1 531 533 539 534 + 99 2 533 539 541 540 + 100 1 541 543 553 544 + 101 2 543 553 555 554 + 102 1 555 557 563 558 + 103 3 557 563 564 566 + 104 1 564 569 577 570 + 105 10 569 577 579 578 + 106 11 579 582 584 583 + 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 1 599 601 618 602 + 112 8 603 606 609 607 + 113 9 608 607 606 611 + 114 9 610 609 613 606 + 115 9 612 611 607 615 + 116 9 614 613 615 609 + 117 13 616 615 613 611 + 118 2 601 618 620 619 + 119 1 620 622 628 623 + 120 2 622 628 630 629 + 121 14 630 632 634 633 + 122 6 635 638 640 639 + 123 7 641 640 638 642 + diff --git a/tools/msi2lmp/test/reference/crambin-class1.data2 b/tools/msi2lmp/test/reference/crambin-class1.data2 new file mode 100644 index 0000000000..a65271e62d --- /dev/null +++ b/tools/msi2lmp/test/reference/crambin-class1.data2 @@ -0,0 +1,5370 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 14 + +642 atoms +19 atom types +652 bonds +39 bond types +1181 angles +92 angle types +1741 dihedrals +154 dihedral types +123 impropers +14 improper types + +-4.5164623260000001e+00 2.4921899796000002e+01 xlo xhi +-1.9334226850000000e+00 2.2266929626000000e+01 ylo yhi +-7.9219999310000002e+00 2.1079420089999999e+01 zlo zhi + +Masses + +1 14.0067 +2 1.00797 +3 12.0112 +4 1.00797 +5 12.0112 +6 15.9994 +7 12.0112 +8 15.9994 +9 1.00797 +10 12.0112 +11 14.0067 +12 12.0112 +13 32.064 +14 12.0112 +15 14.0067 +16 12.0112 +17 12.0112 +18 12.0112 +19 15.9994 + +Pair Coeffs + +1 0.167 3.50123 +2 0 0 +3 0.039 3.87541 +4 0.038 2.44997 +5 0.148 3.61705 +6 0.228 2.85978 +7 0.039 3.87541 +8 0.228 2.85978 +9 0 0 +10 0.039 3.87541 +11 0.167 3.50123 +12 0.039 3.87541 +13 0.0429759 3.36775 +14 0.148 3.61705 +15 0.167 3.50123 +16 0.148 3.61705 +17 0.039 3.87541 +18 0.148 3.61705 +19 0.228 2.85978 + +Bond Coeffs + +1 356.599 1.47 +2 457.459 1.026 +3 283.092 1.52 +4 322.716 1.526 +5 340.618 1.105 +6 615.322 1.23 +7 388 1.32 +8 322.716 1.526 +9 384 1.42 +10 340.618 1.105 +11 540.634 0.96 +12 340.618 1.105 +13 377.575 1.46 +14 483.451 1.026 +15 322.716 1.526 +16 228 1.8 +17 340.618 1.105 +18 180 2 +19 377.575 1.46 +20 322.716 1.526 +21 384 1.42 +22 322.716 1.526 +23 322.716 1.526 +24 322.716 1.526 +25 388 1.32 +26 388 1.32 +27 457.459 1.026 +28 283.092 1.52 +29 388 1.32 +30 283.092 1.51 +31 480 1.34 +32 363.416 1.08 +33 377.575 1.46 +34 283.092 1.52 +35 340.618 1.105 +36 400 1.37 +37 384 1.37 +38 283.092 1.52 +39 540 1.25 + +Angle Coeffs + +1 41.6 110 +2 36 105.5 +3 46.6 110.5 +4 50 109.5 +5 45 109.5 +6 50 109.5 +7 44.4 110 +8 57.3 109.5 +9 68 120 +10 68 120 +11 53.5 114.1 +12 70 109.5 +13 46.6 110.5 +14 44.4 110 +15 70 109.5 +16 57 109.5 +17 44.4 110 +18 58.5 106 +19 44.4 110 +20 39.5 106.4 +21 111 118 +22 35 122 +23 37.5 115 +24 50 109.5 +25 50 109.5 +26 51.5 109.5 +27 46.6 110.5 +28 50 109.5 +29 44.4 110 +30 62 109 +31 45 109 +32 44.4 110 +33 39.5 106.4 +34 75 109.5 +35 37 120 +36 111 118 +37 50 109.5 +38 51.5 109.5 +39 44.4 110 +40 46.6 110.5 +41 46.6 110.5 +42 70 109.5 +43 57 109.5 +44 58.5 106 +45 46.6 110.5 +46 46.6 110.5 +47 44.4 110 +48 46.6 110.5 +49 44.4 110 +50 44.4 110 +51 44.4 110 +52 46.6 110.5 +53 46.6 110.5 +54 50 109.5 +55 44.4 110 +56 44.4 110 +57 111 118 +58 102 120 +59 102 120 +60 37.5 115 +61 33 125 +62 46.6 110.5 +63 45 109.5 +64 68 120 +65 68 120 +66 53.5 114.1 +67 37.5 115 +68 46.6 110.5 +69 44.4 110 +70 90 120 +71 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 + +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 + +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 + +205 15 3 1.2000000000000000e-01 3.7980537737924789e+00 2.6031937226529807e+00 1.7526073635277539e+00 0 0 0 +206 15 4 1.0000000000000001e-01 4.1206150911734065e+00 1.8259347644113453e+00 1.0394351737385539e+00 0 0 0 +207 15 5 3.8000000000000000e-01 3.3162472616518706e+00 3.8664270800115399e+00 1.0112220159683212e+00 0 0 0 +208 15 6 -3.8000000000000000e-01 2.9414307735653700e+00 3.8105181729317974e+00 -1.6134359034643117e-01 0 0 0 +213 15 4 1.0000000000000001e-01 1.0159956219509880e+00 2.8163707568450804e+00 1.5176515854684516e+00 0 0 0 +214 15 4 1.0000000000000001e-01 1.5543050577271214e+00 1.2278132500363139e+00 9.0018133740324213e-01 0 0 0 +219 16 11 -5.0000000000000000e-01 3.3359718951345441e+00 5.0020912918988056e+00 1.7079182944700593e+00 0 0 0 +221 16 3 1.2000000000000000e-01 2.8917514252457073e+00 6.2738918147673557e+00 1.1374962559095485e+00 0 0 0 +222 16 4 1.0000000000000001e-01 1.8128581357651821e+00 6.2016218848085449e+00 9.1395939918753177e-01 0 0 0 +223 16 5 3.8000000000000000e-01 3.7205854791828377e+00 6.5972228617398887e+00 -1.1026355881848471e-01 0 0 0 +224 16 6 -3.8000000000000000e-01 3.2065680229140860e+00 7.1559460275443483e+00 -1.0696915192603067e+00 0 0 0 +228 16 13 1.0000000000000001e-01 2.6001569341503692e+00 8.9914258539477476e+00 1.6291732826869623e+00 0 0 0 +229 17 11 -5.0000000000000000e-01 4.9944994238219254e+00 6.2003664798258757e+00 -9.6067393225517037e-02 0 0 0 +252 18 11 -5.0000000000000000e-01 5.0809098722761519e+00 4.4154896459835369e+00 -2.2033486393951471e+00 0 0 0 +253 18 2 2.8000000000000003e-01 4.6339172519521910e+00 4.2420297075088094e+00 -1.2952914423948858e+00 0 0 0 +254 18 3 1.2000000000000000e-01 4.9640717517967614e+00 3.4427171535679135e+00 -3.2785847735146953e+00 0 0 0 +256 18 5 3.8000000000000000e-01 4.3985513963398475e+00 4.0048080234449852e+00 -4.5931964847707096e+00 0 0 0 +257 18 6 -3.8000000000000000e-01 4.9676278479350691e+00 3.7612291140179028e+00 -5.6603824420392241e+00 0 0 0 +258 18 12 -2.0000000000000001e-01 4.2023096913685052e+00 2.1893514996240802e+00 -2.8613969767484000e+00 0 0 0 +259 18 4 1.0000000000000001e-01 3.3237183104322883e+00 2.5128841812688765e+00 -2.2909654791044791e+00 0 0 0 +260 18 4 1.0000000000000001e-01 3.8624331883208316e+00 1.6644482185012541e+00 -3.7747488660154809e+00 0 0 0 +261 18 7 -1.0000000000000001e-01 4.9532370934153631e+00 1.1898987458939638e+00 -1.9960461339809241e+00 0 0 0 +263 18 10 -2.9999999999999999e-01 3.9305130796019507e+00 1.1249436992174117e-01 -1.6353497966981141e+00 0 0 0 +264 18 4 1.0000000000000001e-01 4.3726788115337083e+00 -6.8743411080721539e-01 -1.0143894688026740e+00 0 0 0 +265 18 4 1.0000000000000001e-01 3.0825129964851183e+00 5.5080237839065416e-01 -1.0716741019816900e+00 0 0 0 +266 18 4 1.0000000000000001e-01 3.5118530218079704e+00 -3.5729776260256713e-01 -2.5483638818319028e+00 0 0 0 +271 19 11 -4.1999999999999998e-01 3.3329703175900627e+00 4.8176623373040703e+00 -4.5717307316678433e+00 0 0 0 +272 19 3 5.9999999999999998e-02 2.7956711593666492e+00 5.3617399821985554e+00 -5.8002895395029164e+00 0 0 0 +273 19 4 1.0000000000000001e-01 2.7567181299827346e+00 4.5552493001892191e+00 -6.5437247119917474e+00 0 0 0 +274 19 12 5.9999999999999998e-02 2.4225621633958188e+00 4.9390251222089194e+00 -3.4303673215789230e+00 0 0 0 +275 19 4 1.0000000000000001e-01 2.8765817736569073e+00 5.5031826616880366e+00 -2.6101046651559288e+00 0 0 0 +276 19 4 1.0000000000000001e-01 2.1145418179328148e+00 3.9675560153737091e+00 -3.0195999242975242e+00 0 0 0 +277 19 5 3.8000000000000000e-01 3.5812921893710645e+00 6.5596906722940069e+00 -6.3214389174072290e+00 0 0 0 +278 19 6 -3.8000000000000000e-01 3.2690604611854739e+00 7.0405702099762255e+00 -7.4023354859376012e+00 0 0 0 +279 19 12 -2.0000000000000001e-01 1.3641991090034247e+00 5.7676831302017710e+00 -5.4624559792537415e+00 0 0 0 +280 19 4 1.0000000000000001e-01 1.1345363364215522e+00 6.8012463499582987e+00 -5.7802207080993711e+00 0 0 0 +281 19 4 1.0000000000000001e-01 6.3462073016903608e-01 5.0644664096208754e+00 -5.9067829511092942e+00 0 0 0 +282 19 12 -2.0000000000000001e-01 1.2219384872766719e+00 5.6890332504255898e+00 -3.9653394395210984e+00 0 0 0 +283 19 4 1.0000000000000001e-01 1.1886003508683696e+00 6.7139039951104085e+00 -3.5672081241011662e+00 0 0 0 +284 19 4 1.0000000000000001e-01 2.8574680274781000e-01 5.1686053868253632e+00 -3.7227803515004796e+00 0 0 0 +285 20 11 -5.0000000000000000e-01 4.5302037892173406e+00 7.0739737987725153e+00 -5.5369937061802750e+00 0 0 0 +286 20 2 2.8000000000000003e-01 4.7542331147080530e+00 6.6088469844815956e+00 -4.6523961200713879e+00 0 0 0 +289 20 4 1.0000000000000001e-01 5.2134099699491543e+00 8.2876052889695817e+00 -7.1037911756132797e+00 0 0 0 +290 20 5 3.8000000000000000e-01 5.0163960044803240e+00 9.4845660980019204e+00 -5.2966852487867868e+00 0 0 0 +292 21 11 -5.0000000000000000e-01 4.1693038391141748e+00 9.4202519644883775e+00 -4.2437919353476028e+00 0 0 0 +293 21 2 2.8000000000000003e-01 3.8098222124898391e+00 8.5070998964678815e+00 -3.9845895420782687e+00 0 0 0 +299 21 4 1.0000000000000001e-01 3.7144596268596888e+00 9.7446203540347511e+00 -1.5476353191567205e+00 0 0 0 +300 21 8 -3.8000000000000000e-01 2.0394702303501488e+00 9.1642241458078715e+00 -2.6335971617371539e+00 0 0 0 +301 21 9 3.4999999999999998e-01 1.1828213061661996e+00 9.5604293026635787e+00 -2.8253703091471540e+00 0 0 0 +374 26 13 1.0000000000000001e-01 4.3106739048923464e+00 9.8107883704216441e+00 1.0541459980450245e+00 0 0 0 +194 14 6 -3.8000000000000000e-01 6.2402854366849025e+00 3.1474295485438328e+00 7.1281743663705288e-01 0 0 0 +230 17 2 2.8000000000000003e-01 5.3433358481291569e+00 5.7403526501100446e+00 7.4648836948794761e-01 0 0 0 +231 17 3 1.2000000000000000e-01 5.8840180101681776e+00 6.5099263409672821e+00 -1.2021495554334325e+00 0 0 0 +232 17 4 1.0000000000000001e-01 5.6110874099935781e+00 7.5217328903828466e+00 -1.5116475054228444e+00 0 0 0 +233 17 5 3.8000000000000000e-01 5.7324830168982599e+00 5.5601406872503745e+00 -2.3883959190759558e+00 0 0 0 +234 17 6 -3.8000000000000000e-01 6.2302005878136368e+00 5.8854166346921293e+00 -3.4706384941702946e+00 0 0 0 +235 17 12 -2.0000000000000001e-01 7.3494488969293403e+00 6.5132615570013046e+00 -7.3382819925814513e-01 0 0 0 +236 17 4 1.1000000000000000e-01 7.5631789225403727e+00 5.5674955538870980e+00 -2.0211576146866134e-01 0 0 0 +237 17 4 1.1000000000000000e-01 8.0120104797209386e+00 6.5533554053701950e+00 -1.6181700693278822e+00 0 0 0 +238 17 12 -2.0000000000000001e-01 7.7070397860722384e+00 7.6823499404727764e+00 1.8640150006265027e-01 0 0 0 +239 17 4 1.3000000000000000e-01 6.8911687761093914e+00 7.8457797158206946e+00 9.1456454840591650e-01 0 0 0 +240 17 4 1.3000000000000000e-01 8.6135052255947482e+00 7.4385493479251599e+00 7.7600040474972731e-01 0 0 0 +241 17 12 -1.6000000000000000e-01 7.9586064105900380e+00 8.9505307111895149e+00 -6.3241572134398261e-01 0 0 0 +242 17 4 1.3000000000000000e-01 7.1125014628962457e+00 9.0753948502389790e+00 -1.3223181883806523e+00 0 0 0 +243 17 4 1.3000000000000000e-01 7.9568815703591653e+00 9.8155586198818749e+00 5.7085342361426719e-02 0 0 0 +244 17 11 -5.6000000000000005e-01 9.2507293799766117e+00 8.8422779983009345e+00 -1.3344483394816953e+00 0 0 0 +245 17 14 3.8000000000000000e-01 9.5440865057816744e+00 9.5592080427503472e+00 -2.4291761530433855e+00 0 0 0 +249 17 15 -5.6000000000000005e-01 1.0797482175808987e+01 9.4914498872859863e+00 -2.8964562254419066e+00 0 0 0 +250 17 2 2.8000000000000003e-01 1.1471486938229695e+01 8.8622900268612490e+00 -2.4449870169515933e+00 0 0 0 +251 17 2 2.8000000000000003e-01 1.1052834926192393e+01 1.0073507731737413e+01 -3.7046297047107530e+00 0 0 0 +255 18 4 1.0000000000000001e-01 5.9959266608399648e+00 3.1474925830654943e+00 -3.4280334968993125e+00 0 0 0 +262 18 4 1.0000000000000001e-01 5.3660138071063983e+00 1.6610851638348074e+00 -1.0933539475300877e+00 0 0 0 +267 18 10 -2.9999999999999999e-01 6.1177403750467603e+00 5.9937308135541911e-01 -2.7637871622652583e+00 0 0 0 +268 18 4 1.0000000000000001e-01 5.7743520244163404e+00 1.5626835627462685e-01 -3.7132019955391580e+00 0 0 0 +269 18 4 1.0000000000000001e-01 6.8627891739413958e+00 1.3821109917875636e+00 -2.9955064789196078e+00 0 0 0 +270 18 4 1.0000000000000001e-01 6.6342943245646762e+00 -1.7274136226540684e-01 -2.1692645205842420e+00 0 0 0 +287 20 17 2.0000000000000000e-02 5.3479537933964387e+00 8.1693950659281107e+00 -6.0181088873047122e+00 0 0 0 +288 20 4 1.0000000000000001e-01 6.4173008220769336e+00 7.9189881238216868e+00 -5.8767497292213360e+00 0 0 0 +294 21 3 1.2000000000000000e-01 3.7779098701454488e+00 1.0626674886237399e+01 -3.4986655818226309e+00 0 0 0 +295 21 4 1.0000000000000001e-01 3.1581593838202542e+00 1.1242300703507633e+01 -4.1493719181935571e+00 0 0 0 +296 21 5 3.8000000000000000e-01 4.9963466422266176e+00 1.1397004392468164e+01 -3.0413245682218490e+00 0 0 0 +298 21 7 -7.0000000000000007e-02 2.9831395346344625e+00 1.0172094476892861e+01 -2.2633151820885642e+00 0 0 0 +302 21 10 -2.9999999999999999e-01 2.2661105156352259e+00 1.1326217554199545e+01 -1.5663885504787511e+00 0 0 0 +303 21 4 1.0000000000000001e-01 1.7368290502382073e+00 1.0988703598136961e+01 -6.5262585246881932e-01 0 0 0 +304 21 4 1.0000000000000001e-01 2.9801170132916752e+00 1.2116586501558219e+01 -1.2540280650829243e+00 0 0 0 +305 21 4 1.0000000000000001e-01 1.5266077144784920e+00 1.1787410239909951e+01 -2.2442299172952902e+00 0 0 0 +306 22 11 -4.1999999999999998e-01 5.0411161154611586e+00 1.2725042096927160e+01 -3.1488684366004942e+00 0 0 0 +309 22 12 5.9999999999999998e-02 3.9910312535362809e+00 1.3513054239888039e+01 -3.7875963741351812e+00 0 0 0 +310 22 4 1.0000000000000001e-01 3.1260354772452055e+00 1.3602766417008052e+01 -3.1047860507252549e+00 0 0 0 +311 22 4 1.0000000000000001e-01 3.7048136113137415e+00 1.3084921303853633e+01 -4.7634761314244320e+00 0 0 0 +315 22 4 1.0000000000000001e-01 5.1989452630924911e+00 1.5407818551996259e+01 -2.0469072543303479e+00 0 0 0 +317 22 12 -2.0000000000000001e-01 4.6411814398317821e+00 1.4864670395843818e+01 -4.0071713330712919e+00 0 0 0 +318 22 4 1.0000000000000001e-01 3.9112537892127981e+00 1.5688733255685602e+01 -3.9136682833159617e+00 0 0 0 +319 22 4 1.0000000000000001e-01 5.1217189900375759e+00 1.4881887671020994e+01 -5.0033696509840633e+00 0 0 0 +346 25 11 -5.0000000000000000e-01 4.4352322477493393e+00 1.5307683686256183e+01 1.4094678275395596e+00 0 0 0 +347 25 2 2.8000000000000003e-01 4.8341998731874014e+00 1.5150187623200011e+01 4.8299595444054116e-01 0 0 0 +352 25 7 -1.0000000000000001e-01 2.2094893909750497e+00 1.4661834083776398e+01 4.8216034317373768e-01 0 0 0 +353 25 4 1.0000000000000001e-01 2.7688335231175909e+00 1.4072006209746975e+01 -2.6519088240113092e-01 0 0 0 +354 25 12 -2.0000000000000001e-01 1.8264260654846607e+00 1.6018680239547805e+01 -1.1734864190279092e-01 0 0 0 +355 25 4 1.0000000000000001e-01 2.7284516715284197e+00 1.6645212454527719e+01 -2.0897768732628191e-01 0 0 0 +356 25 4 1.0000000000000001e-01 1.4388536048080633e+00 1.5891832833227706e+01 -1.1440819236189270e+00 0 0 0 +357 25 10 -2.9999999999999999e-01 9.3127061713046944e-01 1.3879201594518312e+01 8.0097485832576476e-01 0 0 0 +358 25 4 1.0000000000000001e-01 2.9703642169010552e-01 1.3730569713146521e+01 -9.4364060042815015e-02 0 0 0 +359 25 4 1.0000000000000001e-01 1.1449099019448430e+00 1.2873934657132077e+01 1.2123182071266176e+00 0 0 0 +360 25 4 1.0000000000000001e-01 3.2602150036804212e-01 1.4388923153300080e+01 1.5700012478525935e+00 0 0 0 +361 25 10 -2.9999999999999999e-01 7.7877044180420874e-01 1.6751518052141364e+01 7.3260622879702542e-01 0 0 0 +363 25 4 1.0000000000000001e-01 5.0794794114314579e-01 1.7739355774548653e+01 3.1856314986292811e-01 0 0 0 +364 25 4 1.0000000000000001e-01 -1.6609192546769444e-01 1.6184981228267009e+01 8.0461029729908473e-01 0 0 0 +366 26 2 2.8000000000000003e-01 4.6235283261274756e+00 1.2926381459037165e+01 1.5038147338412695e+00 0 0 0 +246 17 15 -5.6000000000000005e-01 8.6609066637261343e+00 1.0359496853289048e+01 -3.0228045122687712e+00 0 0 0 +247 17 2 2.8000000000000003e-01 7.6807193393964877e+00 1.0389196472120933e+01 -2.6824488120760903e+00 0 0 0 +248 17 2 2.8000000000000003e-01 8.9574277651338594e+00 1.0914325870169952e+01 -3.8372270928053709e+00 0 0 0 +291 20 6 -3.8000000000000000e-01 5.5170267317174106e+00 1.0516363931138326e+01 -5.7164162112119090e+00 0 0 0 +297 21 6 -3.8000000000000000e-01 5.9266297101720147e+00 1.0767400295002099e+01 -2.5408598049772921e+00 0 0 0 +307 22 3 5.9999999999999998e-02 6.1477420440335528e+00 1.3519632538179323e+01 -2.6810975752189856e+00 0 0 0 +308 22 4 1.0000000000000001e-01 7.0350736359629984e+00 1.3324184404241421e+01 -3.3019351971710416e+00 0 0 0 +312 22 5 3.8000000000000000e-01 6.4288681329252242e+00 1.3250137195395398e+01 -1.2232893080604026e+00 0 0 0 +313 22 6 -3.8000000000000000e-01 5.5017550667602544e+00 1.3057048566031495e+01 -4.2126271970716272e-01 0 0 0 +314 22 12 -2.0000000000000001e-01 5.6934450593957164e+00 1.4961665222186625e+01 -2.9296983829588177e+00 0 0 0 +316 22 4 1.0000000000000001e-01 6.5047705298335030e+00 1.5614925949507455e+01 -3.3043687357817446e+00 0 0 0 +320 23 11 -5.0000000000000000e-01 7.7082729454992718e+00 1.3316607295546861e+01 -8.8942906841537128e-01 0 0 0 +321 23 2 2.8000000000000003e-01 8.3996633224083865e+00 1.3464866284858552e+01 -1.6411249927831302e+00 0 0 0 +322 23 3 1.2000000000000000e-01 8.1188334170415448e+00 1.3102461905744974e+01 4.8477936567744545e-01 0 0 0 +323 23 4 1.0000000000000001e-01 7.8162742811149686e+00 1.2084362874336499e+01 7.9012109192362390e-01 0 0 0 +324 23 5 3.8000000000000000e-01 7.4123593064248885e+00 1.4082071735876156e+01 1.4079562218594994e+00 0 0 0 +326 23 12 -2.0000000000000001e-01 9.6246024338612060e+00 1.3285180241795283e+01 6.5496869398407798e-01 0 0 0 +327 23 4 1.0000000000000001e-01 9.9231715858260259e+00 1.4231492025411328e+01 1.7998852237851135e-01 0 0 0 +328 23 4 1.0000000000000001e-01 9.8518190882587167e+00 1.3395727805930134e+01 1.7289912398660641e+00 0 0 0 +329 23 12 -2.0000000000000001e-01 1.0400506157015622e+01 1.2113672410458058e+01 6.6304046251968229e-02 0 0 0 +330 23 4 1.0000000000000001e-01 9.9839394791726015e+00 1.1169879781053082e+01 4.5484990955970012e-01 0 0 0 +331 23 4 1.0000000000000001e-01 1.0259755270572585e+01 1.2092869581810223e+01 -1.0237614997288256e+00 0 0 0 +332 23 5 3.8000000000000000e-01 1.1895583249433301e+01 1.2214041018116463e+01 3.8555510412136218e-01 0 0 0 +333 23 6 -3.4999999999999998e-01 1.2443131503689033e+01 1.3262710829279319e+01 6.9618026963615531e-01 0 0 0 +334 23 8 -3.8000000000000000e-01 1.2529534351760478e+01 1.1002624207641007e+01 2.9223759282361467e-01 0 0 0 +335 23 9 3.4999999999999998e-01 1.1878777978076508e+01 1.0313897626737509e+01 1.3099036226265237e-01 0 0 0 +336 24 11 -5.0000000000000000e-01 7.1905538596595591e+00 1.5329465767325475e+01 9.7756725410730361e-01 0 0 0 +337 24 2 2.8000000000000003e-01 7.4564990293902609e+00 1.5572366522369329e+01 2.0948316903171844e-02 0 0 0 +342 24 10 -2.9999999999999999e-01 6.6016825746637586e+00 1.7675033581996040e+01 1.2520623724094659e+00 0 0 0 +344 24 4 1.0000000000000001e-01 7.6211034087813285e+00 1.7966813134464786e+01 9.3450845438759511e-01 0 0 0 +345 24 4 1.0000000000000001e-01 5.9448794605058408e+00 1.7680304879472764e+01 3.6470476327073215e-01 0 0 0 +100 8 6 -3.8000000000000000e-01 4.6617665236582422e+00 3.2643518207168762e+00 1.0348673558803718e+01 0 0 0 +114 9 4 1.0000000000000001e-01 4.5538307912055256e+00 5.9187583796083096e+00 1.0760856543501816e+01 0 0 0 +149 11 6 -3.8000000000000000e-01 5.2099471199406189e+00 2.0294233110851461e+00 5.5896739039180225e+00 0 0 0 +151 11 4 1.0000000000000001e-01 5.2588149243381066e+00 8.6798901477450296e-01 9.1901498181796146e+00 0 0 0 +155 12 11 -5.0000000000000000e-01 4.6636087862068507e+00 3.2092618348805435e+00 7.4302900719464331e+00 0 0 0 +156 12 2 2.8000000000000003e-01 4.8461722052918388e+00 3.3303652439380445e+00 8.4327298652672482e+00 0 0 0 +157 12 3 1.2000000000000000e-01 3.5652390333739157e+00 3.8996141856658402e+00 6.7581092999768053e+00 0 0 0 +158 12 4 1.0000000000000001e-01 2.9249172741596392e+00 3.1373897182073414e+00 6.2962681276806141e+00 0 0 0 +159 12 5 3.8000000000000000e-01 4.1217419809392233e+00 4.8534783049930015e+00 5.7059587886426426e+00 0 0 0 +160 12 6 -3.8000000000000000e-01 3.5358664613892681e+00 5.0044166767190257e+00 4.6318949298138907e+00 0 0 0 +161 12 12 -2.0000000000000001e-01 2.6879748108991666e+00 4.6800201673703636e+00 7.7333757809234331e+00 0 0 0 +162 12 4 1.0000000000000001e-01 3.3432705243623544e+00 5.3072355752316218e+00 8.3553579835427954e+00 0 0 0 +163 12 4 1.0000000000000001e-01 2.0536472875746350e+00 5.3769849999908539e+00 7.1522259500349943e+00 0 0 0 +164 12 5 3.8000000000000000e-01 1.8161315155845676e+00 3.7594504580567807e+00 8.5950488836765633e+00 0 0 0 +165 12 6 -3.8000000000000000e-01 1.5434367608186625e+00 2.6178222073776833e+00 8.2047128219343186e+00 0 0 0 +166 12 15 -5.6000000000000005e-01 1.3889188714561604e+00 4.2498842841804088e+00 9.7684014182522070e+00 0 0 0 +167 12 2 2.8000000000000003e-01 1.6686006811201686e+00 5.2098812859670689e+00 1.0010302745783751e+01 0 0 0 +168 12 2 2.8000000000000003e-01 8.0889827362076383e-01 3.6716682971474723e+00 1.0390888735300429e+01 0 0 0 +169 13 11 -5.0000000000000000e-01 5.2702359964082239e+00 5.4621683275388220e+00 5.9949636560729953e+00 0 0 0 +172 13 4 1.0000000000000001e-01 5.2404993942253348e+00 7.1796226995782400e+00 4.8111892570835915e+00 0 0 0 +203 15 11 -5.0000000000000000e-01 4.9729797922343630e+00 2.9371489170027565e+00 2.5508284790258005e+00 0 0 0 +204 15 2 2.8000000000000003e-01 4.9704189533377301e+00 2.9409697656161793e+00 3.5829037697081714e+00 0 0 0 +209 15 7 -1.0000000000000001e-01 2.7025311571183148e+00 1.9564742009429914e+00 2.6037736530773450e+00 0 0 0 +210 15 4 1.0000000000000001e-01 2.5059366522203246e+00 2.5568591546146791e+00 3.5045342816174929e+00 0 0 0 +211 15 10 -2.9999999999999999e-01 1.4022527387185690e+00 1.8229799107844389e+00 1.8192321765864141e+00 0 0 0 +212 15 4 1.0000000000000001e-01 6.1548521203423290e-01 1.3367033417438625e+00 2.4230628414488251e+00 0 0 0 +215 15 10 -2.9999999999999999e-01 3.1677672631372467e+00 5.5830994791190980e-01 3.0016332428944263e+00 0 0 0 +216 15 4 1.0000000000000001e-01 3.3486150753908901e+00 -6.8422585897727400e-02 2.1060881041074611e+00 0 0 0 +217 15 4 1.0000000000000001e-01 4.1085315148130874e+00 5.9821299638411674e-01 3.5803975018839158e+00 0 0 0 +218 15 4 1.0000000000000001e-01 2.4108583118150699e+00 4.4067379750371213e-02 3.6236023460415474e+00 0 0 0 +220 16 2 2.8000000000000003e-01 3.6454264173357651e+00 4.9348085065725344e+00 2.6881746339606556e+00 0 0 0 +225 16 12 -2.9999999999999999e-01 3.0362960092386753e+00 7.3456477657790940e+00 2.2185022481353971e+00 0 0 0 +226 16 4 1.0000000000000001e-01 2.4203788603312089e+00 7.0588968428642298e+00 3.0902444718051476e+00 0 0 0 +227 16 4 1.0000000000000001e-01 4.0784261335735970e+00 7.3611294947417862e+00 2.5736490334070488e+00 0 0 0 +373 26 4 1.0000000000000001e-01 5.2013003451587156e+00 9.7079064192740994e+00 3.2658476794180471e+00 0 0 0 +408 29 16 0.0000000000000000e+00 -2.3578063400153018e-01 1.0035283867704553e+01 5.3589794153200057e+00 0 0 0 +411 29 16 -1.0000000000000001e-01 1.3283792630031871e-01 8.7357991941844624e+00 5.1094418110267359e+00 0 0 0 +412 29 4 1.0000000000000001e-01 1.1906836659709390e+00 8.5230864765340435e+00 4.8728154902333216e+00 0 0 0 +413 29 16 -1.0000000000000001e-01 -2.4517655119778357e+00 9.3274597987525105e+00 5.6639908077230476e+00 0 0 0 +414 29 4 1.0000000000000001e-01 -3.5035758140369437e+00 9.5524213471972033e+00 5.8761283201277745e+00 0 0 0 +415 29 16 -1.0000000000000001e-01 -7.8354017224014849e-01 7.7562805885747048e+00 5.1604909697417778e+00 0 0 0 +416 29 4 1.0000000000000001e-01 -5.2000645415767410e-01 6.7041580451204323e+00 4.9812910231529104e+00 0 0 0 +417 29 16 2.9999999999999999e-02 -2.1035299354353509e+00 8.0488557792725786e+00 5.4319428889261445e+00 0 0 0 +418 29 8 -3.8000000000000000e-01 -3.0876971994623332e+00 7.0917479481180550e+00 5.4523675442476334e+00 0 0 0 +419 29 9 3.4999999999999998e-01 -3.9697544637565092e+00 7.5002794069280734e+00 5.4738729319957473e+00 0 0 0 +422 30 3 1.2000000000000000e-01 2.9839738040415127e+00 9.9794447504038928e+00 8.9352577869563810e+00 0 0 0 +423 30 4 1.0000000000000001e-01 2.1144798816685832e+00 9.3748961837152258e+00 9.2364301783402016e+00 0 0 0 +425 30 6 -3.8000000000000000e-01 3.7768352909594198e+00 9.7406772700553965e+00 1.1175492462359450e+01 0 0 0 +426 30 7 -7.0000000000000007e-02 4.0833607083028634e+00 9.1438262731886386e+00 8.2517263305487809e+00 0 0 0 +427 30 4 1.0000000000000001e-01 4.5084919983799603e+00 8.4339553224539792e+00 8.9785462435147689e+00 0 0 0 +428 30 8 -3.8000000000000000e-01 5.1386234821014831e+00 1.0007544370153404e+01 7.8197267486913571e+00 0 0 0 +430 30 10 -2.9999999999999999e-01 3.5018856448437243e+00 8.3572535334753262e+00 7.0673046296644442e+00 0 0 0 +431 30 4 1.0000000000000001e-01 4.2736621653380977e+00 7.7581223451892729e+00 6.5645130883649170e+00 0 0 0 +432 30 4 1.0000000000000001e-01 2.7084757632490390e+00 7.6478884007916053e+00 7.3854274286156754e+00 0 0 0 +433 30 4 1.0000000000000001e-01 3.0628331867752698e+00 9.0212609479768897e+00 6.3017668870007926e+00 0 0 0 +22 2 6 -3.8000000000000000e-01 1.4993651586453076e+01 9.8845922660456296e+00 7.4368491574664617e+00 0 0 0 +25 2 8 -3.8000000000000000e-01 1.3295491273276362e+01 9.4265072670361221e+00 4.9046080876329645e+00 0 0 0 +26 2 9 3.4999999999999998e-01 1.2596902690907648e+01 8.8721779842778581e+00 4.5336751793163730e+00 0 0 0 +34 3 4 1.0000000000000001e-01 1.4249985853173385e+01 9.7672601577692841e+00 9.7727087198997324e+00 0 0 0 +41 4 11 -5.0000000000000000e-01 1.2017068891358374e+01 9.2844829004716072e+00 1.0933575634827701e+01 0 0 0 +42 4 2 2.8000000000000003e-01 1.2771670095995207e+01 8.5815219152255668e+00 1.1057719996769714e+01 0 0 0 +43 4 3 1.2000000000000000e-01 1.0660863950532194e+01 8.9997086904836152e+00 1.1384700381291188e+01 0 0 0 +44 4 4 1.0000000000000001e-01 1.0035918197388469e+01 9.8459516677207297e+00 1.1129709343419242e+01 0 0 0 +47 4 12 -2.9999999999999999e-01 1.0078017144594915e+01 7.7681975355215904e+00 1.0711003950170250e+01 0 0 0 +48 4 4 1.0000000000000001e-01 1.0740939621354880e+01 6.9083901980347333e+00 1.0893939374946880e+01 0 0 0 +49 4 4 1.0000000000000001e-01 9.1163113927902977e+00 7.5103486513595366e+00 1.1183329139145064e+01 0 0 0 +50 4 13 1.0000000000000001e-01 9.8016625095986321e+00 8.0138103130990075e+00 8.9487920088591277e+00 0 0 0 +81 7 6 -3.8000000000000000e-01 7.6502619450487446e+00 2.0198235583153421e+00 1.1273665179165734e+01 0 0 0 +113 9 3 1.2000000000000000e-01 5.5950855244830260e+00 5.7331207385770311e+00 1.1081071792051954e+01 0 0 0 +115 9 5 3.8000000000000000e-01 6.4723011279663796e+00 5.5317304023369198e+00 9.8488597967879841e+00 0 0 0 +116 9 6 -3.8000000000000000e-01 6.0602897702709928e+00 5.9303125062202202e+00 8.7635908478062507e+00 0 0 0 +118 9 4 1.0000000000000001e-01 5.9523415654668446e+00 7.8814194178236185e+00 1.1268112615359041e+01 0 0 0 +121 10 11 -5.0000000000000000e-01 7.6287817495258610e+00 4.8902987947916721e+00 9.9959073900114088e+00 0 0 0 +122 10 2 2.8000000000000003e-01 7.9457211684599534e+00 4.6594358388121675e+00 1.0946649582857630e+01 0 0 0 +123 10 3 1.2000000000000000e-01 8.4724273053758914e+00 4.6083110663431306e+00 8.8341190094944650e+00 0 0 0 +124 10 4 1.0000000000000001e-01 8.6726232127096150e+00 5.5566369754546709e+00 8.3129145501171351e+00 0 0 0 +125 10 5 3.8000000000000000e-01 7.7962154664001684e+00 3.6144022259661517e+00 7.8955187814022301e+00 0 0 0 +126 10 6 -3.8000000000000000e-01 7.8766261586077944e+00 3.7689954430303261e+00 6.6736259434046801e+00 0 0 0 +127 10 12 -2.0000000000000001e-01 9.8086864338141009e+00 4.0413949675324368e+00 9.3050219763850706e+00 0 0 0 +128 10 4 1.1000000000000000e-01 1.0315497401574804e+01 4.7835991981474981e+00 9.9472344230576386e+00 0 0 0 +129 10 4 1.1000000000000000e-01 9.6085045850952859e+00 3.1787307448485582e+00 9.9626490528302938e+00 0 0 0 +130 10 12 -2.0000000000000001e-01 1.0742306232328675e+01 3.6100615575338297e+00 8.1603250365483095e+00 0 0 0 +131 10 4 1.3000000000000000e-01 1.1637179326472824e+01 3.1183256039755212e+00 8.5925784023559970e+00 0 0 0 +132 10 4 1.3000000000000000e-01 1.0209673142524810e+01 2.8697100602171379e+00 7.5372881249188337e+00 0 0 0 +133 10 12 -1.6000000000000000e-01 1.1241042897158300e+01 4.7331430858332419e+00 7.2477270112719543e+00 0 0 0 +134 10 4 1.3000000000000000e-01 1.1790719973908548e+01 4.2985998981739328e+00 6.3950541433800057e+00 0 0 0 +135 10 4 1.3000000000000000e-01 1.0392317895471248e+01 5.3218297513394246e+00 6.8815333161987793e+00 0 0 0 +136 10 11 -5.6000000000000005e-01 1.2134275531789880e+01 5.5862978624186015e+00 7.9947770643582494e+00 0 0 0 +137 10 14 3.8000000000000000e-01 1.2756336910141625e+01 6.6123472235690928e+00 7.4444129827118317e+00 0 0 0 +138 10 15 -5.6000000000000005e-01 1.2532322855362224e+01 6.9253254583676176e+00 6.1531314037786942e+00 0 0 0 +139 10 2 2.8000000000000003e-01 1.1881055883565031e+01 6.3544830713580955e+00 5.6084835919621518e+00 0 0 0 +140 10 2 2.8000000000000003e-01 1.3032947764141330e+01 7.7354189704692651e+00 5.7649440624247363e+00 0 0 0 +141 10 15 -5.6000000000000005e-01 1.3602068754705298e+01 7.3239185612004309e+00 8.1872987992676336e+00 0 0 0 +142 10 2 2.8000000000000003e-01 1.3737008528026278e+01 7.0388183837024441e+00 9.1935206310256312e+00 0 0 0 +143 10 2 2.8000000000000003e-01 1.4095345325627418e+01 8.1359248025706119e+00 7.7959094391058539e+00 0 0 0 +144 11 11 -5.0000000000000000e-01 7.1611288491287128e+00 2.5777112247651286e+00 8.4274818312362196e+00 0 0 0 +145 11 2 2.8000000000000003e-01 7.1936347871695805e+00 2.4902911962438963e+00 9.4577182804607798e+00 0 0 0 +146 11 3 1.2000000000000000e-01 6.4947442357558929e+00 1.6035573130696901e+00 7.5698938263085420e+00 0 0 0 +147 11 4 1.0000000000000001e-01 7.2361495104868592e+00 1.1666926321433735e+00 6.8718161521891119e+00 0 0 0 +148 11 5 3.8000000000000000e-01 5.3809446772418292e+00 2.2977808103526609e+00 6.7712509627843280e+00 0 0 0 +150 11 12 -1.7000000000000001e-01 5.9303428749501288e+00 4.5773900274207235e-01 8.4168658679270827e+00 0 0 0 +152 11 4 1.0000000000000001e-01 5.3310926521630471e+00 -2.1966822339514849e-01 7.7720019742794850e+00 0 0 0 +153 11 8 -3.8000000000000000e-01 6.9937156471929045e+00 -2.7113663958055362e-01 9.0352394178752178e+00 0 0 0 +154 11 9 3.4999999999999998e-01 6.7479023552515054e+00 -4.5439901697037860e-01 9.9482481521993265e+00 0 0 0 +170 13 2 2.8000000000000003e-01 5.6465199813997451e+00 5.3515048171725139e+00 6.9478350089832848e+00 0 0 0 +171 13 3 1.2000000000000000e-01 5.9340720126718320e+00 6.3578095252861981e+00 5.0501022035609671e+00 0 0 0 +173 13 5 3.8000000000000000e-01 6.3249655020860036e+00 5.5806317390752085e+00 3.8008221212657092e+00 0 0 0 +174 13 6 -3.8000000000000000e-01 6.1458279819025661e+00 6.0605251403588900e+00 2.6870274087545467e+00 0 0 0 +175 13 12 -2.0000000000000001e-01 7.1662735404253572e+00 6.9864526212941325e+00 5.7265790731866488e+00 0 0 0 +176 13 4 1.0000000000000001e-01 6.8303261102439938e+00 7.4328521239783409e+00 6.6893719509006964e+00 0 0 0 +177 13 4 1.0000000000000001e-01 7.8450883727292808e+00 6.1659442851466375e+00 6.0298587305264686e+00 0 0 0 +178 13 16 0.0000000000000000e+00 7.8987894859211663e+00 8.0312804926865748e+00 4.8708657385222196e+00 0 0 0 +179 13 16 -1.0000000000000001e-01 8.9081396193310951e+00 7.6358029890964012e+00 4.0237181427171080e+00 0 0 0 +180 13 4 1.0000000000000001e-01 9.1899188632733129e+00 6.5772005465304089e+00 3.9933052572746059e+00 0 0 0 +181 13 16 -1.0000000000000001e-01 7.5700881139898213e+00 9.3472159828833608e+00 4.9521342325851583e+00 0 0 0 +182 13 4 1.0000000000000001e-01 6.8012699742924889e+00 9.6914033539918663e+00 5.6646673078805332e+00 0 0 0 +183 13 16 -1.0000000000000001e-01 9.5180264903391318e+00 8.5368195417623589e+00 3.2421644590076588e+00 0 0 0 +184 13 4 1.0000000000000001e-01 1.0319286617775699e+01 8.2496201750821374e+00 2.5406527483295238e+00 0 0 0 +187 13 16 -1.0000000000000001e-01 9.1410361948870644e+00 9.8355421101996008e+00 3.2896222928835517e+00 0 0 0 +189 14 11 -5.0000000000000000e-01 6.8587140047829074e+00 4.3785539363822341e+00 3.9726822218377924e+00 0 0 0 +190 14 2 2.8000000000000003e-01 7.0428454672811203e+00 4.0537242625566634e+00 4.9322193758035056e+00 0 0 0 +191 14 3 1.2000000000000000e-01 7.3205991700227688e+00 3.6282245722581665e+00 2.8075665732369024e+00 0 0 0 +192 14 4 1.0000000000000001e-01 8.0090066450234350e+00 4.2743164042108228e+00 2.2403101307815310e+00 0 0 0 +193 14 5 3.8000000000000000e-01 6.1285730972055319e+00 3.2052002505873816e+00 1.9418996603655048e+00 0 0 0 +195 14 12 -2.0000000000000001e-01 8.1382570196499309e+00 2.4169973517125674e+00 3.2415773213421817e+00 0 0 0 +196 14 4 1.0000000000000001e-01 7.6002536366327966e+00 1.8883768281464599e+00 4.0472894243184561e+00 0 0 0 +197 14 4 1.0000000000000001e-01 8.2375182560803708e+00 1.7095954071304542e+00 2.3941526527247272e+00 0 0 0 +198 14 5 3.8000000000000000e-01 9.5266593598438138e+00 2.8198603100095330e+00 3.7239792313169886e+00 0 0 0 +199 14 6 -3.8000000000000000e-01 1.0049871010937004e+01 3.8863705430031490e+00 3.3471257721691199e+00 0 0 0 +200 14 15 -5.6000000000000005e-01 1.0129489387729617e+01 1.9588003425127798e+00 4.5403657632103496e+00 0 0 0 +201 14 2 2.8000000000000003e-01 9.5947312113487140e+00 1.1150451924181677e+00 4.7979560881351313e+00 0 0 0 +202 14 2 2.8000000000000003e-01 1.1078414890788805e+01 2.1367657819738710e+00 4.8900185610212352e+00 0 0 0 +429 30 9 3.4999999999999998e-01 5.9380586656632017e+00 9.8020167799092022e+00 8.3213895117041226e+00 0 0 0 +450 32 13 1.0000000000000001e-01 8.0775017719607849e+00 8.9909953527998887e+00 8.8654256971503536e+00 0 0 0 +633 46 19 -5.6999999999999995e-01 1.3727063369308512e+01 6.9250159983808386e+00 1.1049176796196219e+01 0 0 0 +634 46 19 -5.6999999999999995e-01 1.2713561163560783e+01 5.0018701850762080e+00 1.0769125785081902e+01 0 0 0 +340 24 5 3.8000000000000000e-01 5.1911384810812153e+00 1.5916106750862090e+01 2.3267331169762624e+00 0 0 0 +341 24 6 -3.8000000000000000e-01 4.7940315591646110e+00 1.6167404196732683e+01 3.4655855344814981e+00 0 0 0 +348 25 3 1.2000000000000000e-01 3.0738192657000276e+00 1.4893615256341219e+01 1.7413186215922076e+00 0 0 0 +349 25 4 1.0000000000000001e-01 2.6546287357536107e+00 1.5721380024924207e+01 2.3228696802342439e+00 0 0 0 +350 25 5 3.8000000000000000e-01 3.1240953152505160e+00 1.3663828668500869e+01 2.6280300872598050e+00 0 0 0 +351 25 6 -3.8000000000000000e-01 2.3236696200892277e+00 1.3523210683585761e+01 3.5686913430255904e+00 0 0 0 +362 25 4 1.0000000000000001e-01 1.1371070715985694e+00 1.6925230218517697e+01 1.7626278617416007e+00 0 0 0 +365 26 11 -5.0000000000000000e-01 4.0423029093346914e+00 1.2764727515819247e+01 2.3457024657112888e+00 0 0 0 +367 26 3 1.2000000000000000e-01 4.1541046765269645e+00 1.1577061297997240e+01 3.1705326610838802e+00 0 0 0 +368 26 4 1.0000000000000001e-01 3.1522433536117398e+00 1.1136611458543671e+01 3.2596113103053037e+00 0 0 0 +369 26 5 3.8000000000000000e-01 4.6275755618441190e+00 1.1943302689570318e+01 4.5819913124128728e+00 0 0 0 +370 26 6 -3.8000000000000000e-01 4.2517851000438140e+00 1.1272437568212707e+01 5.5290354285504337e+00 0 0 0 +371 26 12 -2.9999999999999999e-01 5.0458890021226379e+00 1.0523644586284522e+01 2.5332403016822802e+00 0 0 0 +379 27 5 3.8000000000000000e-01 4.6860994458237810e+00 1.3918037025467282e+01 6.8728267884417500e+00 0 0 0 +380 27 6 -3.8000000000000000e-01 4.5418800719587491e+00 1.3441219282573158e+01 7.9912702448880761e+00 0 0 0 +385 28 11 -5.0000000000000000e-01 3.8015887898484335e+00 1.4783744063674948e+01 6.3522949410001264e+00 0 0 0 +386 28 2 2.8000000000000003e-01 3.9659548721800526e+00 1.5157382566099264e+01 5.4144301952115379e+00 0 0 0 +387 28 3 1.2000000000000000e-01 2.6945831271163416e+00 1.5245534694222266e+01 7.1874941334729030e+00 0 0 0 +388 28 4 1.0000000000000001e-01 3.1729714210237261e+00 1.5495717058347415e+01 8.1509019442178072e+00 0 0 0 +389 28 5 3.8000000000000000e-01 1.6725760620445360e+00 1.4118951307621803e+01 7.4425436466851354e+00 0 0 0 +390 28 6 -3.8000000000000000e-01 9.6152097947051973e-01 1.4118423196391401e+01 8.4394829093941368e+00 0 0 0 +391 28 7 -7.0000000000000007e-02 1.9915392208795422e+00 1.6490550343571076e+01 6.5897578386955926e+00 0 0 0 +392 28 4 1.0000000000000001e-01 1.0610841230037062e+00 1.6703295418233289e+01 7.1539988437033868e+00 0 0 0 +393 28 8 -3.8000000000000000e-01 1.6775922168002533e+00 1.6241558517956662e+01 5.2171256665023620e+00 0 0 0 +394 28 9 3.4999999999999998e-01 1.3968701739986105e+00 1.7057059439521353e+01 4.7857114375228367e+00 0 0 0 +395 28 10 -2.9999999999999999e-01 2.9024745580877762e+00 1.7712936198343861e+01 6.6934030583511275e+00 0 0 0 +396 28 4 1.0000000000000001e-01 2.4230142387911378e+00 1.8613623435515773e+01 6.2581340842015409e+00 0 0 0 +397 28 4 1.0000000000000001e-01 3.1495354149966337e+00 1.7951578038802690e+01 7.7504217623066571e+00 0 0 0 +398 28 4 1.0000000000000001e-01 3.8517409754976475e+00 1.7540408876920178e+01 6.1562837670659496e+00 0 0 0 +399 29 11 -5.0000000000000000e-01 1.6296509704717457e+00 1.3164013126551017e+01 6.5118719322509904e+00 0 0 0 +400 29 2 2.8000000000000003e-01 2.2303623469533065e+00 1.3279815657153819e+01 5.6948987488027853e+00 0 0 0 +401 29 3 1.2000000000000000e-01 7.2181679096670281e-01 1.2029985384507579e+01 6.6609854421004808e+00 0 0 0 +402 29 4 1.0000000000000001e-01 -2.9107935427976539e-01 1.2423491341393186e+01 6.8453947670796955e+00 0 0 0 +403 29 5 3.8000000000000000e-01 1.1688528736086252e+00 1.1154244346848946e+01 7.8225592599417233e+00 0 0 0 +404 29 6 -3.8000000000000000e-01 2.9672039583432569e-01 1.0626570130092647e+01 8.5348903602095945e+00 0 0 0 +405 29 12 -2.0000000000000001e-01 7.4020502976560631e-01 1.1218677757855451e+01 5.3489171478825996e+00 0 0 0 +406 29 4 1.0000000000000001e-01 5.0958125714809277e-01 1.1914649100614859e+01 4.5110808071122781e+00 0 0 0 +407 29 4 1.0000000000000001e-01 1.7848696849659602e+00 1.0897850331976739e+01 5.1689379018921811e+00 0 0 0 +409 29 16 -1.0000000000000001e-01 -1.5399184498600025e+00 1.0301190219328348e+01 5.6335492402844904e+00 0 0 0 +410 29 4 1.0000000000000001e-01 -1.8448372343607182e+00 1.1329219989200558e+01 5.8384972936905211e+00 0 0 0 +420 30 11 -5.0000000000000000e-01 2.4802151982918543e+00 1.0989847782539853e+01 8.0153475232330837e+00 0 0 0 +421 30 2 2.8000000000000003e-01 3.1147644152616492e+00 1.1573574438298426e+01 7.4487063315075694e+00 0 0 0 +424 30 5 3.8000000000000000e-01 3.5927830808752885e+00 1.0505450881292832e+01 1.0232250473793957e+01 0 0 0 +434 31 11 -5.0000000000000000e-01 4.0037834102663785e+00 1.1765663620393779e+01 1.0229150036844562e+01 0 0 0 +435 31 2 2.8000000000000003e-01 3.7301106833257571e+00 1.2357023262220602e+01 9.4378194788665031e+00 0 0 0 +436 31 17 2.0000000000000000e-02 4.7537268297598025e+00 1.2313067618737042e+01 1.1346719225889085e+01 0 0 0 +19 2 3 1.2000000000000000e-01 1.3837524391428742e+01 1.1462411557887739e+01 6.0406891950463306e+00 0 0 0 +20 2 4 1.0000000000000001e-01 1.3499106733782888e+01 1.2488299028955769e+01 6.2258778944214219e+00 0 0 0 +21 2 5 3.8000000000000000e-01 1.4156252458849494e+01 1.0782894552933303e+01 7.3842570758669970e+00 0 0 0 +23 2 7 -7.0000000000000007e-02 1.2760887980213459e+01 1.0705180749275602e+01 5.2285082871509587e+00 0 0 0 +24 2 4 1.0000000000000001e-01 1.1779948241109162e+01 1.0617432108434052e+01 5.7533673915069832e+00 0 0 0 +27 2 10 -2.9999999999999999e-01 1.2498369130263738e+01 1.1431670124652609e+01 3.9176790404413304e+00 0 0 0 +28 2 4 1.0000000000000001e-01 1.1805145511439546e+01 1.0853998341146818e+01 3.2803080027599001e+00 0 0 0 +29 2 4 1.0000000000000001e-01 1.2043296984781584e+01 1.2423093065406762e+01 4.0828745611664861e+00 0 0 0 +30 2 4 1.0000000000000001e-01 1.3427160001297818e+01 1.1569425131232670e+01 3.3486593990945774e+00 0 0 0 +31 3 11 -5.0000000000000000e-01 1.3484739125321106e+01 1.1250192490970296e+01 8.4344236644683832e+00 0 0 0 +32 3 2 2.8000000000000003e-01 1.2804221553106538e+01 1.1997547139200753e+01 8.2580793710791802e+00 0 0 0 +33 3 3 1.2000000000000000e-01 1.3673737872229676e+01 1.0699817020080237e+01 9.7804830378331253e+00 0 0 0 +35 3 5 3.8000000000000000e-01 1.2276192770002886e+01 1.0436253065725388e+01 1.0327045780262743e+01 0 0 0 +36 3 6 -3.8000000000000000e-01 1.1425269920245702e+01 1.1311772985739482e+01 1.0172595364851741e+01 0 0 0 +37 3 12 -2.9999999999999999e-01 1.4352609900109616e+01 1.1742837000707008e+01 1.0670473908947988e+01 0 0 0 +38 3 4 1.0000000000000001e-01 1.3664331811678892e+01 1.2575048728637189e+01 1.0867714400490364e+01 0 0 0 +185 13 16 -1.0000000000000001e-01 8.1768341691593331e+00 1.0242810089604236e+01 4.1591476704133630e+00 0 0 0 +186 13 4 1.0000000000000001e-01 7.9109796925002964e+00 1.1303566445896367e+01 4.1781515061328314e+00 0 0 0 +188 13 4 1.0000000000000001e-01 9.6070173381734030e+00 1.0567852853734562e+01 2.6526792416157803e+00 0 0 0 +325 23 6 -3.8000000000000000e-01 7.0714015614925749e+00 1.3699479001616423e+01 2.5127190089360516e+00 0 0 0 +338 24 3 1.2000000000000000e-01 6.6141023766044436e+00 1.6299159328251925e+01 1.9069972310472389e+00 0 0 0 +339 24 4 1.0000000000000001e-01 7.2767695566188975e+00 1.6351761578338362e+01 2.7886174254071037e+00 0 0 0 +343 24 4 1.0000000000000001e-01 6.2325043456545783e+00 1.8446642746263045e+01 1.9571817432302951e+00 0 0 0 +372 26 4 1.0000000000000001e-01 6.0138305293628616e+00 1.0984654913166587e+01 2.2902651174325626e+00 0 0 0 +375 27 11 -5.0000000000000000e-01 5.3945928748832204e+00 1.3024779431700168e+01 4.7045131129491722e+00 0 0 0 +376 27 2 2.8000000000000003e-01 5.6758742827511259e+00 1.3491741667414720e+01 3.8355089052360554e+00 0 0 0 +377 27 3 1.2000000000000000e-01 5.8657884836360115e+00 1.3476177431720865e+01 6.0067228673557169e+00 0 0 0 +378 27 4 1.0000000000000001e-01 6.4360234593957903e+00 1.2654395755282730e+01 6.4682990163761707e+00 0 0 0 +381 27 10 -2.9999999999999999e-01 6.8638460231512965e+00 1.4609777724670906e+01 5.8278001353096220e+00 0 0 0 +382 27 4 1.0000000000000001e-01 7.2696916364940272e+00 1.4940443603002892e+01 6.8018648850056893e+00 0 0 0 +383 27 4 1.0000000000000001e-01 7.7122141390043746e+00 1.4265416848756185e+01 5.2064856695122632e+00 0 0 0 +384 27 4 1.0000000000000001e-01 6.3947496344373302e+00 1.5476714113838229e+01 5.3381258081962688e+00 0 0 0 +439 31 5 3.8000000000000000e-01 6.2677801066472680e+00 1.2243212324596652e+01 1.1101920901439055e+01 0 0 0 +441 32 11 -5.0000000000000000e-01 6.7061517978579079e+00 1.1639761908460182e+01 9.9843958011290734e+00 0 0 0 +442 32 2 2.8000000000000003e-01 6.0314311433369818e+00 1.1150639171205722e+01 9.4058650577063005e+00 0 0 0 +443 32 3 1.2000000000000000e-01 8.1296213041559575e+00 1.1695832268444514e+01 9.6516717513482693e+00 0 0 0 +444 32 4 1.0000000000000001e-01 8.6917752470380272e+00 1.1421935827189330e+01 1.0544203058329778e+01 0 0 0 +445 32 5 3.8000000000000000e-01 8.4932070367763188e+00 1.3119651929839922e+01 9.2145069061774958e+00 0 0 0 +446 32 6 -3.8000000000000000e-01 7.6049549904489178e+00 1.3925986623636277e+01 8.9499694284107871e+00 0 0 0 +447 32 12 -2.9999999999999999e-01 8.4907064272299699e+00 1.0708170830750685e+01 8.5396312901759632e+00 0 0 0 +448 32 4 1.0000000000000001e-01 7.9959485283391274e+00 1.1002675789852654e+01 7.6019985587760042e+00 0 0 0 +449 32 4 1.0000000000000001e-01 9.5869687060729589e+00 1.0729687976233210e+01 8.3777122338650543e+00 0 0 0 +451 33 11 -5.0000000000000000e-01 9.7994598866396245e+00 1.3413867037312457e+01 9.1677196583407383e+00 0 0 0 +452 33 2 2.8000000000000003e-01 1.0463197858223248e+01 1.2663063409235814e+01 9.3961897569806059e+00 0 0 0 +453 33 3 1.2000000000000000e-01 1.0260629067907509e+01 1.4758228595756192e+01 8.8423127803358135e+00 0 0 0 +454 33 4 1.0000000000000001e-01 9.3943130455616846e+00 1.5304066603522497e+01 8.4554282419517364e+00 0 0 0 +455 33 5 3.8000000000000000e-01 1.1318403506936322e+01 1.4659343127886329e+01 7.7354422625525725e+00 0 0 0 +456 33 6 -3.8000000000000000e-01 1.1948206475312460e+01 1.3620114314795428e+01 7.5624113127628600e+00 0 0 0 +457 33 7 -1.0000000000000001e-01 1.0811989889672589e+01 1.5512698957134727e+01 1.0064307650023174e+01 0 0 0 +458 33 4 1.0000000000000001e-01 1.1119408213880323e+01 1.6510414675487979e+01 9.7146520929620035e+00 0 0 0 +459 33 12 -2.0000000000000001e-01 1.2035210730792132e+01 1.4820386924797939e+01 1.0669304207285048e+01 0 0 0 +460 33 4 1.0000000000000001e-01 1.1748273498675692e+01 1.3839080130323755e+01 1.1083366275462209e+01 0 0 0 +461 33 4 1.0000000000000001e-01 1.2768290284937125e+01 1.4615127686469013e+01 9.8712887523735215e+00 0 0 0 +462 33 10 -2.9999999999999999e-01 9.7103919042782270e+00 1.5681054841855971e+01 1.1115014949783623e+01 0 0 0 +464 33 4 1.0000000000000001e-01 8.8189894478798294e+00 1.6194798060606356e+01 1.0697053949316771e+01 0 0 0 +469 33 4 1.0000000000000001e-01 1.3044808050584361e+01 1.6638137515665498e+01 1.1358257826408598e+01 0 0 0 +470 34 11 -5.0000000000000000e-01 1.1505873001360740e+01 1.5777396246280567e+01 7.0265765696075890e+00 0 0 0 +471 34 2 2.8000000000000003e-01 1.0864997822445439e+01 1.6553511694608645e+01 7.2093693890809298e+00 0 0 0 +472 34 3 1.2000000000000000e-01 1.2566228822868649e+01 1.5877044494166961e+01 6.0283444303627416e+00 0 0 0 +473 34 4 1.0000000000000001e-01 1.3046303975049167e+01 1.4902463756138806e+01 5.9059650288240535e+00 0 0 0 +474 34 5 3.8000000000000000e-01 1.3580284433563619e+01 1.6880791484667068e+01 6.5625147468230374e+00 0 0 0 +475 34 6 -3.8000000000000000e-01 1.3180858540631849e+01 1.7994043578060612e+01 6.9438319769750780e+00 0 0 0 +476 34 7 -1.0000000000000001e-01 1.1980478446582737e+01 1.6342890834198389e+01 4.6843803369629748e+00 0 0 0 +477 34 4 1.0000000000000001e-01 1.1508297430195531e+01 1.7326011750490341e+01 4.8511292454759483e+00 0 0 0 +478 34 12 -2.0000000000000001e-01 1.0915132302866221e+01 1.5375479564825454e+01 4.1420582275129423e+00 0 0 0 +479 34 4 1.0000000000000001e-01 1.1374594702559802e+01 1.4431601786685741e+01 3.8003172603150843e+00 0 0 0 +480 34 4 1.0000000000000001e-01 1.0174045718351705e+01 1.5111525773928554e+01 4.9216038028405285e+00 0 0 0 +481 34 10 -2.9999999999999999e-01 1.3103235063485094e+01 1.6508943887107524e+01 3.6509706521130481e+00 0 0 0 +482 34 4 1.0000000000000001e-01 1.2731726711366440e+01 1.6890643653884009e+01 2.6846876931581773e+00 0 0 0 +483 34 4 1.0000000000000001e-01 1.3873779103608218e+01 1.7232972571400591e+01 3.9857579250605890e+00 0 0 0 +484 34 4 1.0000000000000001e-01 1.3613193885859818e+01 1.5547592324579321e+01 3.4585755320619760e+00 0 0 0 +485 34 10 -2.9999999999999999e-01 1.0175573392286962e+01 1.6015529141039103e+01 2.9700596223140772e+00 0 0 0 +486 34 4 1.0000000000000001e-01 1.0850250956246040e+01 1.6254704198588506e+01 2.1363355092433518e+00 0 0 0 +487 34 4 1.0000000000000001e-01 9.4035366825589595e+00 1.5348239006153173e+01 2.5634518575712328e+00 0 0 0 +488 34 4 1.0000000000000001e-01 9.6679504719959013e+00 1.6945250686312036e+01 3.2749907663353737e+00 0 0 0 +489 35 11 -5.0000000000000000e-01 1.4861183253744906e+01 1.6515078434379443e+01 6.5556199090636449e+00 0 0 0 +490 35 2 2.8000000000000003e-01 1.5074543659478543e+01 1.5547119900468305e+01 6.2496988483794800e+00 0 0 0 +503 35 4 1.0000000000000001e-01 1.4820255893043049e+01 1.6216466206966285e+01 9.2352011984049049e+00 0 0 0 +1 1 1 -5.0000000000000000e-01 1.7043776669954589e+01 1.4053817258900914e+01 3.6426035811128292e+00 0 0 0 +2 1 2 3.5999999999999999e-01 1.6253570805773897e+01 1.4665057356187354e+01 3.8969590287406097e+00 0 0 0 +3 1 2 3.5999999999999999e-01 1.7890937336549271e+01 1.4579647236161851e+01 3.8890116615750130e+00 0 0 0 +4 1 2 3.5999999999999999e-01 1.7035233500995883e+01 1.3940992237589770e+01 2.6252909978827295e+00 0 0 0 +5 1 3 3.2000000000000001e-01 1.6973423381425011e+01 1.2775224144060147e+01 4.3563238607893116e+00 0 0 0 +6 1 4 1.0000000000000001e-01 1.6981327637595744e+01 1.1932934314286932e+01 3.6489311553191817e+00 0 0 0 +7 1 5 3.8000000000000000e-01 1.5681710581698418e+01 1.2748590962647954e+01 5.1265339586317804e+00 0 0 0 +8 1 6 -3.8000000000000000e-01 1.5274300580623422e+01 1.3821297270081159e+01 5.5720781237722878e+00 0 0 0 +9 1 7 -7.0000000000000007e-02 1.8168658777104326e+01 1.2751388844646218e+01 5.2915047605510619e+00 0 0 0 +10 1 4 1.0000000000000001e-01 1.8116926287502430e+01 1.3631128766670267e+01 5.9383474733553614e+00 0 0 0 +11 1 8 -3.8000000000000000e-01 1.9335156097021478e+01 1.2844299925187933e+01 4.4740103890010436e+00 0 0 0 +12 1 9 3.4999999999999998e-01 1.9676017407132893e+01 1.3751597935277776e+01 4.5296501521462016e+00 0 0 0 +13 1 10 -2.9999999999999999e-01 1.8165605489552878e+01 1.1566416785609139e+01 6.2687243347368495e+00 0 0 0 +14 1 4 1.0000000000000001e-01 1.9015348846577226e+01 1.1608813859467880e+01 6.9843641542884818e+00 0 0 0 +15 1 4 1.0000000000000001e-01 1.7242030438991517e+01 1.1563542022880933e+01 6.9037583146807773e+00 0 0 0 +16 1 4 1.0000000000000001e-01 1.8198999450695812e+01 1.0587653949738161e+01 5.7519297577165620e+00 0 0 0 +17 2 11 -5.0000000000000000e-01 1.5077555516290033e+01 1.1567567398983849e+01 5.2686316399370599e+00 0 0 0 +18 2 2 2.8000000000000003e-01 1.5520365836675998e+01 1.0733386014250753e+01 4.8523249591080342e+00 0 0 0 +40 3 13 1.0000000000000001e-01 1.5879003114264181e+01 1.2394242095754130e+01 9.9934000367796241e+00 0 0 0 +491 35 3 1.2000000000000000e-01 1.5912553364597850e+01 1.7432952656397930e+01 6.9662198446574388e+00 0 0 0 +492 35 4 1.0000000000000001e-01 1.5435571471004733e+01 1.8402974898715573e+01 7.1428023459694190e+00 0 0 0 +493 35 5 3.8000000000000000e-01 1.6914444816579337e+01 1.7578856073646865e+01 5.8170184831548077e+00 0 0 0 +494 35 6 -3.8000000000000000e-01 1.7071350997702222e+01 1.6671223745676496e+01 4.9907260363239674e+00 0 0 0 +495 35 7 -1.0000000000000001e-01 1.6622692374858332e+01 1.6996352413520238e+01 8.2638180751484693e+00 0 0 0 +496 35 4 1.0000000000000001e-01 1.7377189475948789e+01 1.7753387824234483e+01 8.5166012670845124e+00 0 0 0 +497 35 12 -2.0000000000000001e-01 1.7344622757853358e+01 1.5661428062602377e+01 8.0752854196995845e+00 0 0 0 +498 35 4 1.0000000000000001e-01 1.6599305408389998e+01 1.4867556490803677e+01 7.9242190247808288e+00 0 0 0 +499 35 4 1.0000000000000001e-01 1.7968709024074954e+01 1.5728443377084506e+01 7.1701136926580595e+00 0 0 0 +500 35 10 -2.9999999999999999e-01 1.5614060825930789e+01 1.6966664400424335e+01 9.4095342155478932e+00 0 0 0 +501 35 4 1.0000000000000001e-01 1.6092621001634466e+01 1.6730962259369267e+01 1.0379800611458839e+01 0 0 0 +502 35 4 1.0000000000000001e-01 1.5115066505118708e+01 1.7953142660694667e+01 9.5232133957041931e+00 0 0 0 +504 35 10 -2.9999999999999999e-01 1.8275400806597823e+01 1.5224202362451631e+01 9.2033718410382459e+00 0 0 0 +505 35 4 1.0000000000000001e-01 1.7722553841936268e+01 1.5086734746658729e+01 1.0147941531923276e+01 0 0 0 +506 35 4 1.0000000000000001e-01 1.8765563500544918e+01 1.4252212886233872e+01 8.9664578157673969e+00 0 0 0 +507 35 4 1.0000000000000001e-01 1.9080363322226123e+01 1.5960852072124968e+01 9.3767623429531763e+00 0 0 0 +508 36 11 -4.1999999999999998e-01 1.7679678997973035e+01 1.8662749570101770e+01 5.8002608018569335e+00 0 0 0 +509 36 3 5.9999999999999998e-02 1.8644006765579032e+01 1.8857159146383228e+01 4.7323604392920817e+00 0 0 0 +510 36 4 1.0000000000000001e-01 1.8187000476221424e+01 1.8618357658761283e+01 3.7618542953070202e+00 0 0 0 +511 36 12 5.9999999999999998e-02 1.7374826572076778e+01 1.9871297324938507e+01 6.5841338233905056e+00 0 0 0 +512 36 4 1.0000000000000001e-01 1.7643358092068773e+01 1.9770070914687594e+01 7.6508546667134087e+00 0 0 0 +513 36 4 1.0000000000000001e-01 1.6308480854592005e+01 2.0167451826541516e+01 6.5433619393662958e+00 0 0 0 +514 36 5 3.8000000000000000e-01 1.9902332203431946e+01 1.8044754343867393e+01 4.9569468839529529e+00 0 0 0 +515 36 6 -3.8000000000000000e-01 2.0594456368958372e+01 1.7735621350757178e+01 3.9847038590273072e+00 0 0 0 +516 36 12 -2.0000000000000001e-01 1.8955751437284039e+01 2.0342133533069422e+01 4.7700288544070473e+00 0 0 0 +517 36 4 1.0000000000000001e-01 2.0032231149414368e+01 2.0531779948160917e+01 4.9131375175024470e+00 0 0 0 +518 36 4 1.0000000000000001e-01 1.8607838053555955e+01 2.0856179830416433e+01 3.8556880979470951e+00 0 0 0 +519 36 12 -2.0000000000000001e-01 1.8223387688686440e+01 2.0953041675545560e+01 5.9334632234318887e+00 0 0 0 +520 36 4 1.0000000000000001e-01 1.8985897996115018e+01 2.1360217122808692e+01 6.6165177938074020e+00 0 0 0 +521 36 4 1.0000000000000001e-01 1.7620915776990053e+01 2.1788869321460584e+01 5.5407394125958209e+00 0 0 0 +522 37 11 -5.0000000000000000e-01 2.0201752102599727e+01 1.7712480163680144e+01 6.2090663248320155e+00 0 0 0 +523 37 2 2.8000000000000003e-01 1.9527948458817541e+01 1.7989591723333561e+01 6.9389285547219215e+00 0 0 0 +524 37 17 2.0000000000000000e-02 2.1420995830311064e+01 1.6955319873473726e+01 6.5020654320607720e+00 0 0 0 +525 37 4 1.0000000000000001e-01 2.2220441672659941e+01 1.7209922295241959e+01 5.7762978030159697e+00 0 0 0 +526 37 4 1.0000000000000001e-01 2.1805265682641586e+01 1.7198171746168391e+01 7.5147663309436945e+00 0 0 0 +527 37 5 3.8000000000000000e-01 2.1149521013757845e+01 1.5466457204219271e+01 6.4453951658944648e+00 0 0 0 +528 37 6 -3.8000000000000000e-01 2.0146358743793883e+01 1.5037763215172308e+01 5.8696656312010127e+00 0 0 0 +529 38 11 -5.0000000000000000e-01 2.2056610987165662e+01 1.4710956900004772e+01 7.0643145729499182e+00 0 0 0 +530 38 2 2.8000000000000003e-01 2.2832791852733280e+01 1.5177970660035658e+01 7.5380489407589204e+00 0 0 0 +531 38 3 1.2000000000000000e-01 2.1998154087888537e+01 1.3259966348373277e+01 7.0059697675693418e+00 0 0 0 +532 38 4 1.0000000000000001e-01 2.1106256118560779e+01 1.2968528357052334e+01 6.4479560687221262e+00 0 0 0 +533 38 5 3.8000000000000000e-01 2.1921651093144028e+01 1.2625313262719773e+01 8.3886859896086907e+00 0 0 0 +534 38 6 -3.8000000000000000e-01 2.1877892038344665e+01 1.1405599027640372e+01 8.4574103977511257e+00 0 0 0 +535 38 10 -2.9999999999999999e-01 2.3226295825830395e+01 1.2708339177935015e+01 6.2874827913959743e+00 0 0 0 +536 38 4 1.0000000000000001e-01 2.3166992721302481e+01 1.1605309212204185e+01 6.1822381300026041e+00 0 0 0 +537 38 4 1.0000000000000001e-01 2.3302854297443915e+01 1.3139314592630173e+01 5.2724054020536357e+00 0 0 0 +538 38 4 1.0000000000000001e-01 2.4159597686366386e+01 1.2941685374137744e+01 6.8340378765684475e+00 0 0 0 +539 39 11 -5.0000000000000000e-01 2.1914052400225913e+01 1.3449645161913592e+01 9.4475747312732761e+00 0 0 0 +540 39 2 2.8000000000000003e-01 2.1817723056676858e+01 1.4445749559610844e+01 9.2727968099558051e+00 0 0 0 +541 39 3 1.2000000000000000e-01 2.1951499591143893e+01 1.2917048667803524e+01 1.0815108936118705e+01 0 0 0 +542 39 4 1.0000000000000001e-01 2.2117055280580374e+01 1.1829466517012133e+01 1.0770318513870835e+01 0 0 0 +547 39 8 -3.8000000000000000e-01 2.4287060308005145e+01 1.3423937668655990e+01 1.0712875655521081e+01 0 0 0 +548 39 9 3.4999999999999998e-01 2.4395449994256953e+01 1.4205965324663316e+01 1.0162824902301093e+01 0 0 0 +554 40 2 2.8000000000000003e-01 2.0132158084522818e+01 1.1211971088663077e+01 1.1306465569652069e+01 0 0 0 +562 40 13 1.0000000000000001e-01 1.7197866194575226e+01 1.0956318182307783e+01 1.0269621052816950e+01 0 0 0 +97 8 3 1.2000000000000000e-01 5.1579716540886817e+00 2.2137437546930525e+00 1.2440685147440643e+01 0 0 0 +98 8 4 1.0000000000000001e-01 5.0275650387063218e+00 1.2605325174736628e+00 1.1904084356923031e+01 0 0 0 +99 8 5 3.8000000000000000e-01 5.1537945980937270e+00 3.3956209525326093e+00 1.1479841786059856e+01 0 0 0 +101 8 7 -1.0000000000000001e-01 4.0358163284988393e+00 2.3569952620682608e+00 1.3475913570923227e+01 0 0 0 +102 8 4 1.0000000000000001e-01 4.4027553242949518e+00 3.0741199905165799e+00 1.4215741706274210e+01 0 0 0 +103 8 10 -2.9999999999999999e-01 2.7306396927765926e+00 2.8799902074231625e+00 1.2879859347746935e+01 0 0 0 +104 8 4 1.0000000000000001e-01 1.9678916353821354e+00 3.0637223718757958e+00 1.3660468422838955e+01 0 0 0 +105 8 4 1.0000000000000001e-01 2.8875500695445906e+00 3.8465216158562479e+00 1.2363263444190736e+01 0 0 0 +106 8 4 1.0000000000000001e-01 2.3123084738142126e+00 2.1677354325166962e+00 1.2142414383281391e+01 0 0 0 +107 8 10 -2.9999999999999999e-01 3.7674200232067117e+00 1.0453775098849463e+00 1.4198188285944161e+01 0 0 0 +108 8 4 1.0000000000000001e-01 3.3717546997691996e+00 2.7911668815188173e-01 1.3504563520733191e+01 0 0 0 +109 8 4 1.0000000000000001e-01 4.7011643655407322e+00 6.6361669538162693e-01 1.4641779490634780e+01 0 0 0 +110 8 4 1.0000000000000001e-01 3.0290817239067866e+00 1.1782557147825268e+00 1.5015816470378974e+01 0 0 0 +45 4 5 3.8000000000000000e-01 1.0656813047400739e+01 8.7824454857115892e+00 1.2900842536326421e+01 0 0 0 +46 4 6 -3.8000000000000000e-01 1.1623263415464260e+01 8.3247952636005120e+00 1.3474213884809197e+01 0 0 0 +51 5 11 -4.1999999999999998e-01 9.5197353516068119e+00 9.0941286455888530e+00 1.3559956105132281e+01 0 0 0 +52 5 3 5.9999999999999998e-02 9.4531130213381989e+00 9.0604400973238430e+00 1.5016325950535325e+01 0 0 0 +53 5 4 1.0000000000000001e-01 1.0353891538440523e+01 9.5335680943027050e+00 1.5411359348230654e+01 0 0 0 +54 5 12 5.9999999999999998e-02 8.3750058829175558e+00 9.7824869615129550e+00 1.2967701958091311e+01 0 0 0 +55 5 4 1.0000000000000001e-01 7.9918675557282928e+00 9.2655684138831891e+00 1.2075918637176470e+01 0 0 0 +57 5 5 3.8000000000000000e-01 9.2887962426123032e+00 7.6562564376930631e+00 1.5600441024055534e+01 0 0 0 +58 5 6 -3.8000000000000000e-01 9.4811899000095448e+00 7.4998052346836763e+00 1.6802081775109901e+01 0 0 0 +59 5 12 -2.0000000000000001e-01 8.2311716625926881e+00 9.9358124483531718e+00 1.5335249015985600e+01 0 0 0 +60 5 4 1.0000000000000001e-01 7.7153090260310888e+00 9.6349658848729121e+00 1.6262591516897494e+01 0 0 0 +62 5 12 -2.0000000000000001e-01 7.3493334562566144e+00 9.7955968155052844e+00 1.4099063469006245e+01 0 0 0 +63 5 4 1.0000000000000001e-01 6.7858947678504418e+00 8.8449912842771496e+00 1.4136407152402953e+01 0 0 0 +65 6 11 -5.0000000000000000e-01 8.8380491234603973e+00 6.6827073555467349e+00 1.4787948996969090e+01 0 0 0 +66 6 2 2.8000000000000003e-01 8.7136426367917377e+00 6.9058128556625169e+00 1.3801363268896747e+01 0 0 0 +67 6 3 1.2000000000000000e-01 8.6821772242015669e+00 5.3149167978032805e+00 1.5280635538251868e+01 0 0 0 +68 6 4 1.0000000000000001e-01 9.4999912481258502e+00 5.0955867144976930e+00 1.5983789464438807e+01 0 0 0 +69 6 5 3.8000000000000000e-01 8.7748918418072623e+00 4.3786945359566820e+00 1.4078156859967310e+01 0 0 0 +70 6 6 -3.8000000000000000e-01 8.7189476005161364e+00 4.8497688321947177e+00 1.2945561384241765e+01 0 0 0 +71 6 12 -1.7000000000000001e-01 7.3260481314766679e+00 5.1338003124272227e+00 1.5965662306116441e+01 0 0 0 +72 6 4 1.0000000000000001e-01 7.3003089355478812e+00 4.1401872329328882e+00 1.6463016621243263e+01 0 0 0 +73 6 4 1.0000000000000001e-01 7.2055433342843447e+00 5.8933015472663097e+00 1.6762313659377405e+01 0 0 0 +74 6 8 -3.8000000000000000e-01 6.2586677280824379e+00 5.2438345633623813e+00 1.5022963194568550e+01 0 0 0 +75 6 9 3.4999999999999998e-01 6.1176742766760510e+00 6.1804781732141025e+00 1.4848773927909690e+01 0 0 0 +76 7 11 -5.0000000000000000e-01 8.8458971273024840e+00 3.0653164004960489e+00 1.4346099209692161e+01 0 0 0 +77 7 2 2.8000000000000003e-01 8.9578513014842152e+00 2.7870916554564689e+00 1.5324870183696992e+01 0 0 0 +78 7 3 1.2000000000000000e-01 8.9103259868699318e+00 2.0702443872986414e+00 1.3283530276497657e+01 0 0 0 +79 7 4 1.0000000000000001e-01 9.7456300488249159e+00 2.3176143443123465e+00 1.2594559418411768e+01 0 0 0 +80 7 5 3.8000000000000000e-01 7.5968655014000781e+00 2.1021096840398950e+00 1.2479176179968706e+01 0 0 0 +82 7 7 -1.0000000000000001e-01 9.2070578703891481e+00 6.9771219850566690e-01 1.3922842318364959e+01 0 0 0 +83 7 4 1.0000000000000001e-01 8.6195429666253336e+00 5.7575878442440065e-01 1.4842094331814470e+01 0 0 0 +84 7 12 -2.0000000000000001e-01 1.0690828093734227e+01 6.9418519705029436e-01 1.4306086561994466e+01 0 0 0 +85 7 4 1.0000000000000001e-01 1.1303185900729529e+01 7.4215264470451126e-01 1.3387964445312624e+01 0 0 0 +86 7 4 1.0000000000000001e-01 1.0907358315109823e+01 1.6036602078165936e+00 1.4895618191285553e+01 0 0 0 +87 7 10 -2.9999999999999999e-01 8.8286411422757336e+00 -4.5537417632141436e-01 1.2989754902328102e+01 0 0 0 +88 7 4 1.0000000000000001e-01 9.0316276679652532e+00 -1.4440976639952154e+00 1.3441128660935052e+01 0 0 0 +89 7 4 1.0000000000000001e-01 7.7445186394214902e+00 -4.3946169061794133e-01 1.2748685789899270e+01 0 0 0 +90 7 4 1.0000000000000001e-01 9.3788667924240361e+00 -3.9532865979906678e-01 1.2030941515471879e+01 0 0 0 +91 7 10 -2.9999999999999999e-01 1.1165532918675597e+01 -5.0135260690275552e-01 1.5126883965255853e+01 0 0 0 +92 7 4 1.0000000000000001e-01 1.1025158113508548e+01 -1.4435349245674354e+00 1.4572723278285730e+01 0 0 0 +93 7 4 1.0000000000000001e-01 1.2248938637226964e+01 -4.1702414701378854e-01 1.5368602690910144e+01 0 0 0 +94 7 4 1.0000000000000001e-01 1.0618206987097349e+01 -5.6851717661279999e-01 1.6083104446061650e+01 0 0 0 +95 8 11 -5.0000000000000000e-01 6.4360243728821018e+00 2.1822397062071661e+00 1.3167965908716283e+01 0 0 0 +96 8 2 2.8000000000000003e-01 6.4934241755987996e+00 2.1928430419189739e+00 1.4178562143053741e+01 0 0 0 +111 9 11 -5.0000000000000000e-01 5.6189998499145624e+00 4.5504402979832159e+00 1.1924221321990085e+01 0 0 0 +112 9 2 2.8000000000000003e-01 5.9850349451369889e+00 4.5663421973997425e+00 1.2890877355039112e+01 0 0 0 +117 9 10 -2.9999999999999999e-01 6.0226324562551055e+00 6.9567393261764323e+00 1.1877367796739222e+01 0 0 0 +119 9 4 1.0000000000000001e-01 5.3688204931347157e+00 7.0923356519610694e+00 1.2762812625262855e+01 0 0 0 +120 9 4 1.0000000000000001e-01 7.0648751978724444e+00 6.8542279924326506e+00 1.2229367423335109e+01 0 0 0 +601 44 5 3.8000000000000000e-01 1.4249005308298292e+01 9.6944722684231426e+00 1.4617934759680779e+01 0 0 0 +602 44 6 -3.8000000000000000e-01 1.4928674761777829e+01 9.8580105382926551e+00 1.3604427113249820e+01 0 0 0 +618 45 11 -5.0000000000000000e-01 1.4342078881337876e+01 8.6258488643006412e+00 1.5400513365043055e+01 0 0 0 +619 45 2 2.8000000000000003e-01 1.3640188562874242e+01 8.5243740411561131e+00 1.6144448019395618e+01 0 0 0 +627 45 4 1.0000000000000001e-01 1.4791384297937910e+01 6.5489561788871553e+00 1.7010220299454367e+01 0 0 0 +628 46 11 -5.0000000000000000e-01 1.3963119148779983e+01 6.5237552762103723e+00 1.3733481735879630e+01 0 0 0 +629 46 2 2.8000000000000003e-01 1.3328750917451362e+01 7.2964495435880927e+00 1.3925257647814560e+01 0 0 0 +630 46 3 1.2000000000000000e-01 1.3542848250906365e+01 5.4031388504603308e+00 1.2915585801324795e+01 0 0 0 +631 46 4 1.0000000000000001e-01 1.4307448692336113e+01 4.6291032157044683e+00 1.2957979709691594e+01 0 0 0 +632 46 18 1.4000000000000001e-01 1.3311678098789114e+01 5.8119914678773270e+00 1.1477516641244515e+01 0 0 0 +635 46 12 -2.0000000000000001e-01 1.2275370200222209e+01 4.7805965328818658e+00 1.3490817589647801e+01 0 0 0 +636 46 4 1.0000000000000001e-01 1.1458133005489580e+01 5.5220810019401236e+00 1.3472666594634743e+01 0 0 0 +637 46 4 1.0000000000000001e-01 1.1950342493012158e+01 3.9318729672049439e+00 1.2859694460981933e+01 0 0 0 +638 46 5 3.8000000000000000e-01 1.2543968070156589e+01 4.2960739792040634e+00 1.4911338783978103e+01 0 0 0 +639 46 6 -3.8000000000000000e-01 1.1993667731150602e+01 4.8230084421887733e+00 1.5885056603218031e+01 0 0 0 +640 46 15 -5.6000000000000005e-01 1.3397813385218766e+01 3.2738752390854802e+00 1.5027457609824319e+01 0 0 0 +641 46 2 2.8000000000000003e-01 1.3817864685889271e+01 2.9184355144138596e+00 1.4157386120963695e+01 0 0 0 +642 46 2 2.8000000000000003e-01 1.3651859141512354e+01 2.9339920005826734e+00 1.5956607610769712e+01 0 0 0 +580 42 4 1.0000000000000001e-01 1.7782610269110187e+01 1.0069278413813992e+01 1.8205393182887448e+01 0 0 0 +583 42 6 -3.8000000000000000e-01 1.5449498902109475e+01 9.5788527146639559e+00 1.9159802586564499e+01 0 0 0 +620 45 3 1.2000000000000000e-01 1.5440646154790592e+01 7.6792477330012696e+00 1.5257212710112215e+01 0 0 0 +621 45 4 1.0000000000000001e-01 1.6340566326327711e+01 8.2210952093328533e+00 1.4930426940507060e+01 0 0 0 +622 45 5 3.8000000000000000e-01 1.5182869773600931e+01 6.5454534318183129e+00 1.4270026908808758e+01 0 0 0 +623 45 6 -3.8000000000000000e-01 1.6059755476505089e+01 5.7198343625218335e+00 1.4053410285836801e+01 0 0 0 +624 45 10 -2.9999999999999999e-01 1.5679501366607342e+01 7.1026766981340508e+00 1.6652600286532088e+01 0 0 0 +625 45 4 1.0000000000000001e-01 1.6541234177206132e+01 6.4150959676398198e+00 1.6669047440784002e+01 0 0 0 +626 45 4 1.0000000000000001e-01 1.5880469671774556e+01 7.9165747876251054e+00 1.7373227765341483e+01 0 0 0 +437 31 4 1.0000000000000001e-01 4.4487394404158271e+00 1.3372497651796392e+01 1.1486731653353520e+01 0 0 0 +438 31 4 1.0000000000000001e-01 4.4809678227170178e+00 1.1794590983630235e+01 1.2279598516402521e+01 0 0 0 +39 3 4 1.0000000000000001e-01 1.4601221682707649e+01 1.1260328939248014e+01 1.1632216838609134e+01 0 0 0 +56 5 4 1.0000000000000001e-01 8.6213693009851351e+00 1.0818098316481464e+01 1.2661974568311388e+01 0 0 0 +61 5 4 1.0000000000000001e-01 8.5342111481748635e+00 1.0993217310498903e+01 1.5471823042346891e+01 0 0 0 +64 5 4 1.0000000000000001e-01 6.6084372652208323e+00 1.0608898351955538e+01 1.4011766925940348e+01 0 0 0 +440 31 6 -3.8000000000000000e-01 7.0245104015866229e+00 1.2734658225251438e+01 1.1922247525595179e+01 0 0 0 +463 33 4 1.0000000000000001e-01 1.0044696179319972e+01 1.6276204667915884e+01 1.1985785289597326e+01 0 0 0 +465 33 4 1.0000000000000001e-01 9.3700547885830812e+00 1.4699752212475458e+01 1.1499967337411288e+01 0 0 0 +466 33 10 -2.9999999999999999e-01 1.2715855872024957e+01 1.5660811080124827e+01 1.1755458726716277e+01 0 0 0 +467 33 4 1.0000000000000001e-01 1.2031956391048752e+01 1.5850575224776643e+01 1.2601508572677536e+01 0 0 0 +468 33 4 1.0000000000000001e-01 1.3608905939945533e+01 1.5152108463798555e+01 1.2176175342126209e+01 0 0 0 +584 43 11 -5.0000000000000000e-01 1.5034193408736686e+01 1.1735145200057545e+01 1.8698663382065110e+01 0 0 0 +586 43 3 1.2000000000000000e-01 1.3597961289477002e+01 1.1549777343656176e+01 1.8829107983275328e+01 0 0 0 +587 43 4 1.0000000000000001e-01 1.3449125890080809e+01 1.0686532851061607e+01 1.9484579814238948e+01 0 0 0 +588 43 5 3.8000000000000000e-01 1.2937200326415036e+01 1.1238157658653614e+01 1.7480431888295026e+01 0 0 0 +589 43 6 -3.8000000000000000e-01 1.1727693341418163e+01 1.1040056333891336e+01 1.7422149583407787e+01 0 0 0 +590 43 12 -2.0000000000000001e-01 1.2933545470037313e+01 1.2721816111463633e+01 1.9564340259236701e+01 0 0 0 +591 43 4 1.0000000000000001e-01 1.1844875523182136e+01 1.2542728733539175e+01 1.9637581548292200e+01 0 0 0 +592 43 4 1.0000000000000001e-01 1.3352435502018752e+01 1.2753277899774726e+01 2.0592215518729791e+01 0 0 0 +593 43 5 3.8000000000000000e-01 1.3177251270847762e+01 1.4078645413858943e+01 1.8910548611038923e+01 0 0 0 +594 43 6 -3.4999999999999998e-01 1.4129920492717131e+01 1.4324331992509292e+01 1.8199778335866775e+01 0 0 0 +595 43 8 -3.8000000000000000e-01 1.2250702890537843e+01 1.5015271625848058e+01 1.9309133312521972e+01 0 0 0 +596 43 9 3.4999999999999998e-01 1.2663737792647273e+01 1.5880798641733687e+01 1.9239186920814703e+01 0 0 0 +597 44 11 -5.0000000000000000e-01 1.3738953929632249e+01 1.1176274976302951e+01 1.6414780442051445e+01 0 0 0 +598 44 2 2.8000000000000003e-01 1.4722757392275424e+01 1.1427033743898990e+01 1.6552898986227252e+01 0 0 0 +599 44 3 1.2000000000000000e-01 1.3256589683064695e+01 1.0750500882073528e+01 1.5091153285078017e+01 0 0 0 +600 44 4 1.0000000000000001e-01 1.2265137085007527e+01 1.0295982134894356e+01 1.5161457563477448e+01 0 0 0 +603 44 12 -2.0000000000000001e-01 1.3165874303872382e+01 1.1926272897716542e+01 1.4102973839064651e+01 0 0 0 +604 44 4 1.0000000000000001e-01 1.4123140725829550e+01 1.2484441461432391e+01 1.4122692319195448e+01 0 0 0 +605 44 4 1.0000000000000001e-01 1.3083228803021511e+01 1.1515943898827276e+01 1.3073008388088409e+01 0 0 0 +606 44 16 0.0000000000000000e+00 1.1965116490610002e+01 1.2844770587432166e+01 1.4408945675266660e+01 0 0 0 +607 44 16 -1.0000000000000001e-01 1.2090524038104812e+01 1.3848322919280360e+01 1.5304134173640387e+01 0 0 0 +608 44 4 1.0000000000000001e-01 1.3034669416271253e+01 1.4007826052866724e+01 1.5826073642099576e+01 0 0 0 +609 44 16 -1.0000000000000001e-01 1.0779863845549055e+01 1.2644283019288984e+01 1.3784266011190127e+01 0 0 0 +610 44 4 1.0000000000000001e-01 1.0677208756562084e+01 1.1842066445462226e+01 1.3055031144095269e+01 0 0 0 +611 44 16 -1.0000000000000001e-01 1.1032745397823136e+01 1.4652909332540393e+01 1.5584909876975482e+01 0 0 0 +612 44 4 1.0000000000000001e-01 1.1159989992783354e+01 1.5468877394811839e+01 1.6292592879083127e+01 0 0 0 +613 44 16 -1.0000000000000001e-01 9.7144110810770208e+00 1.3439711041541690e+01 1.4076323051397571e+01 0 0 0 +614 44 4 1.0000000000000001e-01 8.7661116376437302e+00 1.3278081491463194e+01 1.3559408091493411e+01 0 0 0 +615 44 16 2.9999999999999999e-02 9.8452511349129619e+00 1.4438623124998687e+01 1.4977941362849160e+01 0 0 0 +616 44 8 -3.8000000000000000e-01 8.7712950794976621e+00 1.5279242134135197e+01 1.5255107833895430e+01 0 0 0 +617 44 9 3.4999999999999998e-01 9.0405163353377169e+00 1.6204876328044943e+01 1.5275789510181008e+01 0 0 0 +543 39 5 3.8000000000000000e-01 2.0623143526795442e+01 1.3168348421641483e+01 1.1515409146460730e+01 0 0 0 +544 39 6 -3.8000000000000000e-01 2.0347437262682806e+01 1.4308086494316107e+01 1.1928800647798500e+01 0 0 0 +545 39 7 -7.0000000000000007e-02 2.3132432548841358e+01 1.3591700083528767e+01 1.1536250261266265e+01 0 0 0 +546 39 4 1.0000000000000001e-01 2.2967166977115728e+01 1.4671856079379330e+01 1.1691048870841467e+01 0 0 0 +549 39 10 -2.9999999999999999e-01 2.3343141662860013e+01 1.2948744178726743e+01 1.2920799694933956e+01 0 0 0 +550 39 4 1.0000000000000001e-01 2.4225790357827865e+01 1.3363047319874516e+01 1.3453238377915946e+01 0 0 0 +551 39 4 1.0000000000000001e-01 2.2464257270271528e+01 1.3103295613364425e+01 1.3595301113874145e+01 0 0 0 +552 39 4 1.0000000000000001e-01 2.3487485476651784e+01 1.1852876713774586e+01 1.2835280589915023e+01 0 0 0 +553 40 11 -5.0000000000000000e-01 1.9812497834115490e+01 1.2135049645802509e+01 1.1644791122404227e+01 0 0 0 +555 40 3 1.2000000000000000e-01 1.8516243737526914e+01 1.2313734652664468e+01 1.2272383940181461e+01 0 0 0 +556 40 4 1.0000000000000001e-01 1.8066553084341773e+01 1.3219909787116391e+01 1.1866130245012709e+01 0 0 0 +557 40 5 3.8000000000000000e-01 1.8683182939425002e+01 1.2425305026797561e+01 1.3783788681918168e+01 0 0 0 +558 40 6 -3.8000000000000000e-01 1.9518058210360302e+01 1.1748554436673670e+01 1.4348156548659675e+01 0 0 0 +559 40 12 -2.9999999999999999e-01 1.7612297448580009e+01 1.1127014353804174e+01 1.2015753716453906e+01 0 0 0 +560 40 4 1.0000000000000001e-01 1.8085367870605193e+01 1.0223062957003547e+01 1.2420696906516504e+01 0 0 0 +561 40 4 1.0000000000000001e-01 1.6689546143950814e+01 1.1264394670230871e+01 1.2610066031064649e+01 0 0 0 +563 41 11 -4.1999999999999998e-01 1.7869147589277393e+01 1.3272770027919131e+01 1.4432518704263472e+01 0 0 0 +564 41 3 5.9999999999999998e-02 1.7935697898484843e+01 1.3428116160296614e+01 1.5883722404240995e+01 0 0 0 +565 41 4 1.0000000000000001e-01 1.8963644655116941e+01 1.3653120170830848e+01 1.6187619314557327e+01 0 0 0 +566 41 12 5.9999999999999998e-02 1.6879514002486690e+01 1.4126628930001237e+01 1.3785424412452038e+01 0 0 0 +567 41 4 1.0000000000000001e-01 1.6204463775440800e+01 1.3579180460733049e+01 1.3105233889690977e+01 0 0 0 +568 41 4 1.0000000000000001e-01 1.7340028092410311e+01 1.4946921395708879e+01 1.3203374786252077e+01 0 0 0 +569 41 5 3.8000000000000000e-01 1.7393477928045570e+01 1.2200073923910825e+01 1.6600942538708349e+01 0 0 0 +570 41 6 -3.8000000000000000e-01 1.6675179576086400e+01 1.1384862392955496e+01 1.6038586755797439e+01 0 0 0 +571 41 12 -2.0000000000000001e-01 1.7048607887301259e+01 1.4653134243347804e+01 1.6123129711715453e+01 0 0 0 +572 41 4 1.0000000000000001e-01 1.6459303974265865e+01 1.4590306661949613e+01 1.7056501993000460e+01 0 0 0 +573 41 4 1.0000000000000001e-01 1.7630826639729587e+01 1.5596023108199381e+01 1.6081838575502573e+01 0 0 0 +574 41 12 -2.0000000000000001e-01 1.6100560942839223e+01 1.4685142555635412e+01 1.4950272479735165e+01 0 0 0 +575 41 4 1.0000000000000001e-01 1.5243325579946340e+01 1.4025777480155513e+01 1.5158422433678162e+01 0 0 0 +576 41 4 1.0000000000000001e-01 1.5764813818283191e+01 1.5711320479410233e+01 1.4743637009780034e+01 0 0 0 +577 42 11 -5.0000000000000000e-01 1.7687628377877438e+01 1.2136283282263815e+01 1.7894398132791604e+01 0 0 0 +578 42 2 2.8000000000000003e-01 1.8262145696154050e+01 1.2879658546563016e+01 1.8297316812731030e+01 0 0 0 +579 42 17 2.0000000000000000e-02 1.7329991283985990e+01 1.0960584648594773e+01 1.8679010824742143e+01 0 0 0 +581 42 4 1.0000000000000001e-01 1.7776305657256540e+01 1.1092642456082682e+01 1.9685503381423153e+01 0 0 0 +582 42 5 3.8000000000000000e-01 1.5845012819604763e+01 1.0701356491059423e+01 1.8862469437025684e+01 0 0 0 +585 43 2 2.8000000000000003e-01 1.5434893851794834e+01 1.2656532249515124e+01 1.8502874765712441e+01 0 0 0 + +Velocities + +205 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +206 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +207 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +208 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +213 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +214 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +219 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +221 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +222 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +223 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +224 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +228 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +229 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +252 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +253 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +254 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +256 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +257 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +258 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +259 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +260 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +261 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +263 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +264 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +265 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +266 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +271 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +272 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +273 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +274 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +275 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +276 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +277 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +278 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +279 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +280 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +281 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +282 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +283 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +284 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +285 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +286 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +289 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +290 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +292 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +293 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +299 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +300 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +301 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +374 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +194 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +230 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +231 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +232 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +233 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +234 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +235 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +236 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +237 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +238 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +239 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +240 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +241 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +242 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +243 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +244 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +245 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +249 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +250 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +251 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +255 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +262 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +267 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +268 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +269 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +270 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +287 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +288 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +294 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +295 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +296 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +298 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +302 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +303 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +304 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +305 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +306 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +309 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +310 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +311 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +315 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +317 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +318 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +319 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +346 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +347 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +352 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +353 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +354 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +355 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +356 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +357 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +358 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +359 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +360 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +361 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +363 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +364 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +366 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +246 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +247 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +248 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +291 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +297 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +307 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +308 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +312 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +313 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +314 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +316 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +320 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +321 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +322 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +323 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +324 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +326 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +327 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +328 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +329 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +330 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +331 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +332 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +333 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +334 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +335 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +336 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +337 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +342 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +344 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +345 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +100 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +114 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +149 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +151 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +155 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +156 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +157 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +158 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +159 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +160 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +161 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +162 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +163 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +164 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +165 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +166 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +167 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +168 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +169 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +172 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +203 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +204 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +209 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +210 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +211 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +212 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +215 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +216 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +217 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +218 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +220 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +225 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +226 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +227 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +373 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +408 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +411 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +412 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +413 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +414 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +415 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +416 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +417 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +418 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +419 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +422 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +423 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +425 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +426 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +427 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +428 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +430 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +431 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +432 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +433 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +42 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +47 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +49 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +50 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +81 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +113 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +115 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +116 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +118 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +121 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +122 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +123 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +124 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +125 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +126 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +127 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +128 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +129 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +130 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +131 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +132 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +133 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +134 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +135 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +136 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +137 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +138 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +139 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +140 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +141 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +142 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +143 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +144 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +145 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +146 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +147 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +148 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +150 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +152 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +153 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +154 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +170 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +171 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +173 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +174 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +175 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +176 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +177 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +178 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +179 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +180 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +181 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +182 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +183 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +184 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +187 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +189 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +190 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +191 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +192 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +193 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +195 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +196 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +197 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +198 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +199 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +200 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +201 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +202 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +429 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +450 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +633 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +634 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +340 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +341 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +348 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +349 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +350 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +351 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +362 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +365 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +367 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +368 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +369 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +370 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +371 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +379 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +380 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +385 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +386 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +387 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +388 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +389 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +390 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +391 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +392 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +393 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +394 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +395 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +396 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +397 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +398 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +399 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +400 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +401 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +402 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +403 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +404 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +405 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +406 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +407 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +409 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +410 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +420 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +421 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +424 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +434 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +435 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +436 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +33 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +35 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +185 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +186 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +188 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +325 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +338 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +339 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +343 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +372 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +375 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +376 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +377 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +378 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +381 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +382 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +383 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +384 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +439 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +441 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +442 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +443 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +444 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +445 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +446 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +447 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +448 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +449 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +451 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +452 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +453 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +454 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +455 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +456 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +457 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +458 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +459 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +460 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +461 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +462 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +464 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +469 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +470 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +471 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +472 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +473 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +474 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +475 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +476 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +477 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +478 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +479 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +480 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +481 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +482 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +483 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +484 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +485 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +486 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +487 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +488 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +489 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +490 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +503 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +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 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +40 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +491 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +492 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +493 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +494 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +495 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +496 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +497 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +498 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +499 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +500 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +501 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +502 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +504 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +505 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +506 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +507 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +508 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +509 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +510 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +511 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +512 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +513 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +514 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +515 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +516 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +517 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +518 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +519 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +520 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +521 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +522 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +523 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +524 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +525 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +526 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +527 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +528 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +529 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +530 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +531 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +532 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +533 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +534 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +535 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +536 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +537 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +538 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +539 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +540 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +541 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +542 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +547 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +548 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +554 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +562 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +97 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +98 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +99 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +101 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +102 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +103 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +104 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +105 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +106 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +107 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +108 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +109 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +110 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +45 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +46 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +51 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +52 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +53 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +54 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +55 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +57 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +58 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +59 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +60 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +62 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +63 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +65 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +66 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +67 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +68 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +69 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +70 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +71 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +72 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +73 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +74 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +75 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +76 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +77 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +78 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +79 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +80 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +82 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +83 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +84 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +85 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +86 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +87 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +88 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +89 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +90 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +91 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +92 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +93 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +94 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +95 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +96 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +111 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +112 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +117 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +119 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +120 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +601 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +602 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +618 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +619 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +627 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +628 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +629 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +630 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +631 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +632 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +635 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +636 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +637 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +638 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +639 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +640 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +641 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +642 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +580 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +583 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +620 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +621 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +622 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +623 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +624 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +625 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +626 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +437 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +438 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +39 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +440 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +463 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +465 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +466 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +467 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +468 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +584 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +586 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +587 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +588 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +589 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +590 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +591 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +592 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +593 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +594 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +595 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +596 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +597 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +598 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +599 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +600 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +603 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +604 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +605 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +606 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +607 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +608 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +609 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +610 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +611 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +612 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +613 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +614 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +615 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +616 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +617 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +543 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +544 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +545 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +546 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +549 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +550 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +551 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +552 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +553 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +555 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +556 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +557 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +558 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +559 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +560 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +561 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +563 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +564 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +565 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +566 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +567 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +568 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +569 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +570 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +571 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +572 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +573 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +574 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +575 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +576 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +577 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +578 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +579 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +581 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +582 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +585 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 13 205 203 +2 3 205 207 +3 4 205 209 +4 5 205 206 +5 6 207 208 +6 7 207 219 +7 12 213 211 +8 12 214 211 +9 13 221 219 +10 3 221 223 +11 15 221 225 +12 5 221 222 +13 6 223 224 +14 7 223 229 +15 18 228 374 +16 14 253 252 +17 13 254 252 +18 3 254 256 +19 15 254 258 +20 5 254 255 +21 6 256 257 +22 7 256 271 +23 17 259 258 +24 17 260 258 +25 22 261 258 +26 8 261 263 +27 8 261 267 +28 12 264 263 +29 12 265 263 +30 12 266 263 +31 19 271 274 +32 13 272 271 +33 3 272 277 +34 15 272 279 +35 5 272 273 +36 20 274 282 +37 17 275 274 +38 17 276 274 +39 6 277 278 +40 7 277 285 +41 20 279 282 +42 17 280 279 +43 17 281 279 +44 17 283 282 +45 17 284 282 +46 33 285 287 +47 14 286 285 +48 35 289 287 +49 34 290 287 +50 6 290 291 +51 7 290 292 +52 14 293 292 +53 10 299 298 +54 11 300 301 +55 14 230 229 +56 13 231 229 +57 3 231 233 +58 15 231 235 +59 5 231 232 +60 6 233 234 +61 7 233 252 +62 20 235 238 +63 17 236 235 +64 17 237 235 +65 20 238 241 +66 17 239 238 +67 17 240 238 +68 17 242 241 +69 17 243 241 +70 19 244 241 +71 25 244 245 +72 26 245 246 +73 26 245 249 +74 27 250 249 +75 27 251 249 +76 10 262 261 +77 12 268 267 +78 12 269 267 +79 12 270 267 +80 35 288 287 +81 13 294 292 +82 3 294 296 +83 4 294 298 +84 5 294 295 +85 6 296 297 +86 7 296 306 +87 8 298 302 +88 9 298 300 +89 12 303 302 +90 12 304 302 +91 12 305 302 +92 19 306 309 +93 20 309 317 +94 17 310 309 +95 17 311 309 +96 17 315 314 +97 17 318 317 +98 17 319 317 +99 14 347 346 +100 8 352 357 +101 22 352 354 +102 10 353 352 +103 17 355 354 +104 17 356 354 +105 12 358 357 +106 12 359 357 +107 12 360 357 +108 23 361 354 +109 12 363 361 +110 12 364 361 +111 14 366 365 +112 27 247 246 +113 27 248 246 +114 13 307 306 +115 3 307 312 +116 15 307 314 +117 5 307 308 +118 6 312 313 +119 7 312 320 +120 20 314 317 +121 17 316 314 +122 14 321 320 +123 13 322 320 +124 3 322 324 +125 15 322 326 +126 5 322 323 +127 6 324 325 +128 7 324 336 +129 20 326 329 +130 17 327 326 +131 17 328 326 +132 17 330 329 +133 17 331 329 +134 28 332 329 +135 6 332 333 +136 36 332 334 +137 11 334 335 +138 14 337 336 +139 12 344 342 +140 12 345 342 +141 17 151 150 +142 14 156 155 +143 13 157 155 +144 3 157 159 +145 15 157 161 +146 5 157 158 +147 6 159 160 +148 7 159 169 +149 17 162 161 +150 17 163 161 +151 28 164 161 +152 6 164 165 +153 29 164 166 +154 27 167 166 +155 27 168 166 +156 14 204 203 +157 8 209 211 +158 8 209 215 +159 10 210 209 +160 12 212 211 +161 12 216 215 +162 12 217 215 +163 12 218 215 +164 14 220 219 +165 16 225 228 +166 17 226 225 +167 17 227 225 +168 17 373 371 +169 31 408 409 +170 31 408 411 +171 31 411 415 +172 32 412 411 +173 31 413 417 +174 32 414 413 +175 31 415 417 +176 32 416 415 +177 37 418 417 +178 11 418 419 +179 13 422 420 +180 3 422 424 +181 4 422 426 +182 5 422 423 +183 8 426 430 +184 9 426 428 +185 10 427 426 +186 11 428 429 +187 12 431 430 +188 12 432 430 +189 12 433 430 +190 11 25 26 +191 14 42 41 +192 13 43 41 +193 3 43 45 +194 15 43 47 +195 5 43 44 +196 16 47 50 +197 17 48 47 +198 17 49 47 +199 18 50 450 +200 13 113 111 +201 3 113 115 +202 24 113 117 +203 5 113 114 +204 6 115 116 +205 7 115 121 +206 12 118 117 +207 14 122 121 +208 13 123 121 +209 3 123 125 +210 15 123 127 +211 5 123 124 +212 6 125 126 +213 7 125 144 +214 20 127 130 +215 17 128 127 +216 17 129 127 +217 20 130 133 +218 17 131 130 +219 17 132 130 +220 17 134 133 +221 17 135 133 +222 19 136 133 +223 25 136 137 +224 26 137 138 +225 26 137 141 +226 27 139 138 +227 27 140 138 +228 27 142 141 +229 27 143 141 +230 14 145 144 +231 13 146 144 +232 3 146 148 +233 15 146 150 +234 5 146 147 +235 6 148 149 +236 7 148 155 +237 17 152 150 +238 21 153 150 +239 11 153 154 +240 14 170 169 +241 13 171 169 +242 3 171 173 +243 15 171 175 +244 5 171 172 +245 6 173 174 +246 7 173 189 +247 30 175 178 +248 17 176 175 +249 17 177 175 +250 31 178 179 +251 31 178 181 +252 31 179 183 +253 32 180 179 +254 31 181 185 +255 32 182 181 +256 31 183 187 +257 32 184 183 +258 14 190 189 +259 13 191 189 +260 3 191 193 +261 15 191 195 +262 5 191 192 +263 6 193 194 +264 7 193 203 +265 17 196 195 +266 17 197 195 +267 28 198 195 +268 6 198 199 +269 29 198 200 +270 27 201 200 +271 27 202 200 +272 6 340 341 +273 7 340 346 +274 13 348 346 +275 3 348 350 +276 4 348 352 +277 5 348 349 +278 6 350 351 +279 7 350 365 +280 12 362 361 +281 13 367 365 +282 3 367 369 +283 15 367 371 +284 5 367 368 +285 6 369 370 +286 7 369 375 +287 16 371 374 +288 6 379 380 +289 7 379 385 +290 14 386 385 +291 13 387 385 +292 3 387 389 +293 4 387 391 +294 5 387 388 +295 6 389 390 +296 7 389 399 +297 8 391 395 +298 9 391 393 +299 10 392 391 +300 11 393 394 +301 12 396 395 +302 12 397 395 +303 12 398 395 +304 14 400 399 +305 13 401 399 +306 3 401 403 +307 15 401 405 +308 5 401 402 +309 6 403 404 +310 7 403 420 +311 30 405 408 +312 17 406 405 +313 17 407 405 +314 31 409 413 +315 32 410 409 +316 14 421 420 +317 6 424 425 +318 7 424 434 +319 33 434 436 +320 14 435 434 +321 13 19 17 +322 3 19 21 +323 4 19 23 +324 5 19 20 +325 6 21 22 +326 7 21 31 +327 8 23 27 +328 9 23 25 +329 10 24 23 +330 12 28 27 +331 12 29 27 +332 12 30 27 +333 14 32 31 +334 13 33 31 +335 3 33 35 +336 15 33 37 +337 5 33 34 +338 6 35 36 +339 7 35 41 +340 16 37 40 +341 17 38 37 +342 31 185 187 +343 32 186 185 +344 32 188 187 +345 13 338 336 +346 3 338 340 +347 24 338 342 +348 5 338 339 +349 12 343 342 +350 17 372 371 +351 14 376 375 +352 13 377 375 +353 3 377 379 +354 24 377 381 +355 5 377 378 +356 12 382 381 +357 12 383 381 +358 12 384 381 +359 34 439 436 +360 6 439 440 +361 7 439 441 +362 14 442 441 +363 13 443 441 +364 3 443 445 +365 15 443 447 +366 5 443 444 +367 6 445 446 +368 7 445 451 +369 16 447 450 +370 17 448 447 +371 17 449 447 +372 14 452 451 +373 13 453 451 +374 3 453 455 +375 4 453 457 +376 5 453 454 +377 6 455 456 +378 7 455 470 +379 8 457 462 +380 22 457 459 +381 10 458 457 +382 17 460 459 +383 17 461 459 +384 12 464 462 +385 12 469 466 +386 14 471 470 +387 13 472 470 +388 3 472 474 +389 4 472 476 +390 5 472 473 +391 6 474 475 +392 7 474 489 +393 8 476 481 +394 22 476 478 +395 10 477 476 +396 17 479 478 +397 17 480 478 +398 12 482 481 +399 12 483 481 +400 12 484 481 +401 23 485 478 +402 12 486 485 +403 12 487 485 +404 12 488 485 +405 14 490 489 +406 12 503 500 +407 1 1 5 +408 2 1 3 +409 2 1 4 +410 2 1 2 +411 3 5 7 +412 4 5 9 +413 5 5 6 +414 6 7 8 +415 7 7 17 +416 8 9 13 +417 9 9 11 +418 10 10 9 +419 11 11 12 +420 12 14 13 +421 12 15 13 +422 12 16 13 +423 14 18 17 +424 18 40 562 +425 13 491 489 +426 3 491 493 +427 4 491 495 +428 5 491 492 +429 6 493 494 +430 7 493 508 +431 8 495 500 +432 22 495 497 +433 10 496 495 +434 17 498 497 +435 17 499 497 +436 12 501 500 +437 12 502 500 +438 23 504 497 +439 12 505 504 +440 12 506 504 +441 12 507 504 +442 19 508 511 +443 13 509 508 +444 3 509 514 +445 15 509 516 +446 5 509 510 +447 20 511 519 +448 17 512 511 +449 17 513 511 +450 6 514 515 +451 7 514 522 +452 20 516 519 +453 17 517 516 +454 17 518 516 +455 17 520 519 +456 17 521 519 +457 33 522 524 +458 14 523 522 +459 35 525 524 +460 35 526 524 +461 34 527 524 +462 6 527 528 +463 7 527 529 +464 14 530 529 +465 13 531 529 +466 3 531 533 +467 24 531 535 +468 5 531 532 +469 6 533 534 +470 7 533 539 +471 12 536 535 +472 12 537 535 +473 12 538 535 +474 14 540 539 +475 13 541 539 +476 3 541 543 +477 4 541 545 +478 5 541 542 +479 11 547 548 +480 14 554 553 +481 13 97 95 +482 3 97 99 +483 4 97 101 +484 5 97 98 +485 6 99 100 +486 7 99 111 +487 8 101 103 +488 8 101 107 +489 10 102 101 +490 12 104 103 +491 12 105 103 +492 12 106 103 +493 12 108 107 +494 12 109 107 +495 12 110 107 +496 6 45 46 +497 7 45 51 +498 19 51 54 +499 13 52 51 +500 3 52 57 +501 15 52 59 +502 5 52 53 +503 20 54 62 +504 17 55 54 +505 6 57 58 +506 7 57 65 +507 20 59 62 +508 17 60 59 +509 17 63 62 +510 14 66 65 +511 13 67 65 +512 3 67 69 +513 15 67 71 +514 5 67 68 +515 6 69 70 +516 7 69 76 +517 17 72 71 +518 17 73 71 +519 21 74 71 +520 11 74 75 +521 14 77 76 +522 13 78 76 +523 3 78 80 +524 4 78 82 +525 5 78 79 +526 6 80 81 +527 7 80 95 +528 8 82 87 +529 22 82 84 +530 10 83 82 +531 17 85 84 +532 17 86 84 +533 12 88 87 +534 12 89 87 +535 12 90 87 +536 23 91 84 +537 12 92 91 +538 12 93 91 +539 12 94 91 +540 14 96 95 +541 14 112 111 +542 12 119 117 +543 12 120 117 +544 6 601 602 +545 7 601 618 +546 14 619 618 +547 12 627 624 +548 14 629 628 +549 13 630 628 +550 38 630 632 +551 15 630 635 +552 5 630 631 +553 39 632 633 +554 39 632 634 +555 17 636 635 +556 17 637 635 +557 28 638 635 +558 6 638 639 +559 29 638 640 +560 27 641 640 +561 27 642 640 +562 35 580 579 +563 13 620 618 +564 3 620 622 +565 24 620 624 +566 5 620 621 +567 6 622 623 +568 7 622 628 +569 12 625 624 +570 12 626 624 +571 35 437 436 +572 35 438 436 +573 17 39 37 +574 17 56 54 +575 17 61 59 +576 17 64 62 +577 12 463 462 +578 12 465 462 +579 23 466 459 +580 12 467 466 +581 12 468 466 +582 13 586 584 +583 3 586 588 +584 15 586 590 +585 5 586 587 +586 6 588 589 +587 7 588 597 +588 17 591 590 +589 17 592 590 +590 28 593 590 +591 6 593 594 +592 36 593 595 +593 11 595 596 +594 14 598 597 +595 13 599 597 +596 3 599 601 +597 15 599 603 +598 5 599 600 +599 30 603 606 +600 17 604 603 +601 17 605 603 +602 31 606 607 +603 31 606 609 +604 31 607 611 +605 32 608 607 +606 31 609 613 +607 32 610 609 +608 31 611 615 +609 32 612 611 +610 31 613 615 +611 32 614 613 +612 37 616 615 +613 11 616 617 +614 6 543 544 +615 7 543 553 +616 8 545 549 +617 9 545 547 +618 10 546 545 +619 12 550 549 +620 12 551 549 +621 12 552 549 +622 13 555 553 +623 3 555 557 +624 15 555 559 +625 5 555 556 +626 6 557 558 +627 7 557 563 +628 16 559 562 +629 17 560 559 +630 17 561 559 +631 19 563 566 +632 13 564 563 +633 3 564 569 +634 15 564 571 +635 5 564 565 +636 20 566 574 +637 17 567 566 +638 17 568 566 +639 6 569 570 +640 7 569 577 +641 20 571 574 +642 17 572 571 +643 17 573 571 +644 17 575 574 +645 17 576 574 +646 33 577 579 +647 14 578 577 +648 35 581 579 +649 34 582 579 +650 6 582 583 +651 7 582 584 +652 14 585 584 + +Angles + +1 3 207 205 209 +2 24 207 205 203 +3 5 206 205 207 +4 25 209 205 203 +5 7 206 205 209 +6 26 206 205 203 +7 9 205 207 208 +8 10 208 207 219 +9 11 205 207 219 +10 21 221 219 207 +11 22 220 219 221 +12 23 220 219 207 +13 27 223 221 225 +14 24 223 221 219 +15 5 222 221 223 +16 28 219 221 225 +17 29 222 221 225 +18 26 222 221 219 +19 9 221 223 224 +20 10 224 223 229 +21 11 221 223 229 +22 34 225 228 374 +23 21 231 229 223 +24 22 230 229 231 +25 23 230 229 223 +26 21 254 252 233 +27 22 253 252 254 +28 23 253 252 233 +29 27 256 254 258 +30 24 256 254 252 +31 5 255 254 256 +32 28 252 254 258 +33 29 255 254 258 +34 26 255 254 252 +35 9 254 256 257 +36 10 257 256 271 +37 11 254 256 271 +38 73 254 258 261 +39 50 259 258 261 +40 50 260 258 261 +41 32 254 258 259 +42 32 254 258 260 +43 33 259 258 260 +44 52 263 261 267 +45 45 263 261 258 +46 14 262 261 263 +47 45 267 261 258 +48 14 262 261 267 +49 47 262 261 258 +50 19 264 263 261 +51 19 265 263 261 +52 19 266 263 261 +53 20 264 263 265 +54 20 264 263 266 +55 20 265 263 266 +56 35 272 271 274 +57 21 272 271 256 +58 36 256 271 274 +59 27 277 272 279 +60 24 277 272 271 +61 5 273 272 277 +62 28 271 272 279 +63 29 273 272 279 +64 26 273 272 271 +65 37 271 274 282 +66 38 275 274 271 +67 38 276 274 271 +68 39 275 274 282 +69 39 276 274 282 +70 33 275 274 276 +71 9 272 277 278 +72 10 278 277 285 +73 11 272 277 285 +74 40 272 279 282 +75 39 280 279 282 +76 39 281 279 282 +77 32 272 279 280 +78 32 272 279 281 +79 33 280 279 281 +80 41 274 282 279 +81 39 283 282 274 +82 39 284 282 274 +83 39 283 282 279 +84 39 284 282 279 +85 33 283 282 284 +86 74 277 285 287 +87 75 286 285 287 +88 23 286 285 277 +89 80 291 290 287 +90 10 291 290 292 +91 81 292 290 287 +92 21 294 292 290 +93 22 293 292 294 +94 23 293 292 290 +95 18 298 300 301 +96 34 371 374 228 +97 27 233 231 235 +98 24 233 231 229 +99 5 232 231 233 +100 28 229 231 235 +101 29 232 231 235 +102 26 232 231 229 +103 9 231 233 234 +104 10 234 233 252 +105 11 231 233 252 +106 40 231 235 238 +107 39 236 235 238 +108 39 237 235 238 +109 32 231 235 236 +110 32 231 235 237 +111 33 236 235 237 +112 41 241 238 235 +113 39 239 238 241 +114 39 240 238 241 +115 39 239 238 235 +116 39 240 238 235 +117 33 239 238 240 +118 37 244 241 238 +119 38 242 241 244 +120 38 243 241 244 +121 39 242 241 238 +122 39 243 241 238 +123 33 242 241 243 +124 57 241 244 245 +125 58 246 245 249 +126 59 244 245 246 +127 59 244 245 249 +128 60 250 249 245 +129 60 251 249 245 +130 61 250 249 251 +131 19 268 267 261 +132 19 269 267 261 +133 19 270 267 261 +134 20 268 267 269 +135 20 268 267 270 +136 20 269 267 270 +137 76 290 287 285 +138 77 288 287 290 +139 77 289 287 290 +140 78 288 287 285 +141 78 289 287 285 +142 79 288 287 289 +143 3 296 294 298 +144 24 296 294 292 +145 5 295 294 296 +146 25 298 294 292 +147 7 295 294 298 +148 26 295 294 292 +149 9 294 296 297 +150 10 297 296 306 +151 11 294 296 306 +152 12 300 298 302 +153 13 294 298 302 +154 14 299 298 302 +155 15 294 298 300 +156 16 299 298 300 +157 17 294 298 299 +158 19 303 302 298 +159 19 304 302 298 +160 19 305 302 298 +161 20 303 302 304 +162 20 303 302 305 +163 20 304 302 305 +164 35 307 306 309 +165 21 307 306 296 +166 36 296 306 309 +167 37 306 309 317 +168 38 310 309 306 +169 38 311 309 306 +170 39 310 309 317 +171 39 311 309 317 +172 33 310 309 311 +173 41 309 317 314 +174 39 318 317 309 +175 39 319 317 309 +176 39 318 317 314 +177 39 319 317 314 +178 33 318 317 319 +179 21 348 346 340 +180 22 347 346 348 +181 23 347 346 340 +182 45 357 352 354 +183 13 348 352 357 +184 14 353 352 357 +185 46 348 352 354 +186 47 353 352 354 +187 17 348 352 353 +188 48 352 354 361 +189 49 355 354 361 +190 49 356 354 361 +191 50 355 354 352 +192 50 356 354 352 +193 33 355 354 356 +194 19 358 357 352 +195 19 359 357 352 +196 19 360 357 352 +197 20 358 357 359 +198 20 358 357 360 +199 20 359 357 360 +200 51 362 361 354 +201 51 363 361 354 +202 51 364 361 354 +203 20 362 361 363 +204 20 362 361 364 +205 20 363 361 364 +206 60 247 246 245 +207 60 248 246 245 +208 61 247 246 248 +209 27 312 307 314 +210 24 312 307 306 +211 5 308 307 312 +212 28 306 307 314 +213 29 308 307 314 +214 26 308 307 306 +215 9 307 312 313 +216 10 313 312 320 +217 11 307 312 320 +218 40 307 314 317 +219 39 315 314 317 +220 39 316 314 317 +221 32 307 314 315 +222 32 307 314 316 +223 33 315 314 316 +224 21 322 320 312 +225 22 321 320 322 +226 23 321 320 312 +227 27 324 322 326 +228 24 324 322 320 +229 5 323 322 324 +230 28 320 322 326 +231 29 323 322 326 +232 26 323 322 320 +233 9 322 324 325 +234 10 325 324 336 +235 11 322 324 336 +236 40 322 326 329 +237 39 327 326 329 +238 39 328 326 329 +239 32 322 326 327 +240 32 322 326 328 +241 33 327 326 328 +242 82 332 329 326 +243 63 330 329 332 +244 63 331 329 332 +245 39 330 329 326 +246 39 331 329 326 +247 33 330 329 331 +248 83 333 332 334 +249 65 333 332 329 +250 84 334 332 329 +251 85 332 334 335 +252 21 338 336 324 +253 22 337 336 338 +254 23 337 336 324 +255 56 338 342 343 +256 56 338 342 344 +257 56 338 342 345 +258 20 343 342 344 +259 20 343 342 345 +260 20 344 342 345 +261 21 157 155 148 +262 22 156 155 157 +263 23 156 155 148 +264 27 159 157 161 +265 24 159 157 155 +266 5 158 157 159 +267 28 155 157 161 +268 29 158 157 161 +269 26 158 157 155 +270 9 157 159 160 +271 10 160 159 169 +272 11 157 159 169 +273 62 157 161 164 +274 63 162 161 164 +275 63 163 161 164 +276 32 157 161 162 +277 32 157 161 163 +278 33 162 161 163 +279 64 165 164 166 +280 65 165 164 161 +281 66 161 164 166 +282 67 167 166 164 +283 67 168 166 164 +284 61 167 166 168 +285 21 171 169 159 +286 22 170 169 171 +287 23 170 169 159 +288 21 205 203 193 +289 22 204 203 205 +290 23 204 203 193 +291 52 211 209 215 +292 13 205 209 211 +293 14 210 209 211 +294 13 205 209 215 +295 14 210 209 215 +296 17 205 209 210 +297 19 212 211 209 +298 19 213 211 209 +299 19 214 211 209 +300 20 212 211 213 +301 20 212 211 214 +302 20 213 211 214 +303 19 216 215 209 +304 19 217 215 209 +305 19 218 215 209 +306 20 216 215 217 +307 20 216 215 218 +308 20 217 215 218 +309 30 221 225 228 +310 31 226 225 228 +311 31 227 225 228 +312 32 221 225 226 +313 32 221 225 227 +314 33 226 225 227 +315 70 409 408 411 +316 71 405 408 409 +317 71 405 408 411 +318 70 408 411 415 +319 72 412 411 408 +320 72 412 411 415 +321 70 417 413 409 +322 72 414 413 417 +323 72 414 413 409 +324 70 411 415 417 +325 72 416 415 411 +326 72 416 415 417 +327 86 418 417 415 +328 86 418 417 413 +329 70 415 417 413 +330 87 419 418 417 +331 3 424 422 426 +332 24 424 422 420 +333 5 423 422 424 +334 25 426 422 420 +335 7 423 422 426 +336 26 423 422 420 +337 12 428 426 430 +338 13 422 426 430 +339 14 427 426 430 +340 15 422 426 428 +341 16 427 426 428 +342 17 422 426 427 +343 18 426 428 429 +344 19 431 430 426 +345 19 432 430 426 +346 19 433 430 426 +347 20 431 430 432 +348 20 431 430 433 +349 20 432 430 433 +350 18 23 25 26 +351 21 43 41 35 +352 22 42 41 43 +353 23 42 41 35 +354 27 45 43 47 +355 24 45 43 41 +356 5 44 43 45 +357 28 41 43 47 +358 29 44 43 47 +359 26 44 43 41 +360 30 43 47 50 +361 31 48 47 50 +362 31 49 47 50 +363 32 43 47 48 +364 32 43 47 49 +365 33 48 47 49 +366 34 47 50 450 +367 53 115 113 117 +368 24 115 113 111 +369 5 114 113 115 +370 54 117 113 111 +371 55 114 113 117 +372 26 114 113 111 +373 9 113 115 116 +374 10 116 115 121 +375 11 113 115 121 +376 21 123 121 115 +377 22 122 121 123 +378 23 122 121 115 +379 27 125 123 127 +380 24 125 123 121 +381 5 124 123 125 +382 28 121 123 127 +383 29 124 123 127 +384 26 124 123 121 +385 9 123 125 126 +386 10 126 125 144 +387 11 123 125 144 +388 40 123 127 130 +389 39 128 127 130 +390 39 129 127 130 +391 32 123 127 128 +392 32 123 127 129 +393 33 128 127 129 +394 41 133 130 127 +395 39 131 130 133 +396 39 132 130 133 +397 39 131 130 127 +398 39 132 130 127 +399 33 131 130 132 +400 37 136 133 130 +401 38 134 133 136 +402 38 135 133 136 +403 39 134 133 130 +404 39 135 133 130 +405 33 134 133 135 +406 57 133 136 137 +407 58 138 137 141 +408 59 136 137 138 +409 59 136 137 141 +410 60 139 138 137 +411 60 140 138 137 +412 61 139 138 140 +413 60 142 141 137 +414 60 143 141 137 +415 61 142 141 143 +416 21 146 144 125 +417 22 145 144 146 +418 23 145 144 125 +419 27 148 146 150 +420 24 148 146 144 +421 5 147 146 148 +422 28 144 146 150 +423 29 147 146 150 +424 26 147 146 144 +425 9 146 148 149 +426 10 149 148 155 +427 11 146 148 155 +428 42 146 150 153 +429 43 151 150 153 +430 43 152 150 153 +431 32 146 150 151 +432 32 146 150 152 +433 33 151 150 152 +434 44 154 153 150 +435 27 173 171 175 +436 24 173 171 169 +437 5 172 171 173 +438 28 169 171 175 +439 29 172 171 175 +440 26 172 171 169 +441 9 171 173 174 +442 10 174 173 189 +443 11 171 173 189 +444 68 171 175 178 +445 69 176 175 178 +446 69 177 175 178 +447 32 171 175 176 +448 32 171 175 177 +449 33 176 175 177 +450 70 179 178 181 +451 71 175 178 179 +452 71 175 178 181 +453 70 183 179 178 +454 72 180 179 183 +455 72 180 179 178 +456 70 178 181 185 +457 72 182 181 178 +458 72 182 181 185 +459 70 187 183 179 +460 72 184 183 187 +461 72 184 183 179 +462 70 185 187 183 +463 72 188 187 185 +464 72 188 187 183 +465 21 191 189 173 +466 22 190 189 191 +467 23 190 189 173 +468 27 193 191 195 +469 24 193 191 189 +470 5 192 191 193 +471 28 189 191 195 +472 29 192 191 195 +473 26 192 191 189 +474 9 191 193 194 +475 10 194 193 203 +476 11 191 193 203 +477 62 191 195 198 +478 63 196 195 198 +479 63 197 195 198 +480 32 191 195 196 +481 32 191 195 197 +482 33 196 195 197 +483 64 199 198 200 +484 65 199 198 195 +485 66 195 198 200 +486 67 201 200 198 +487 67 202 200 198 +488 61 201 200 202 +489 34 447 450 50 +490 9 338 340 341 +491 10 341 340 346 +492 11 338 340 346 +493 3 350 348 352 +494 24 350 348 346 +495 5 349 348 350 +496 25 352 348 346 +497 7 349 348 352 +498 26 349 348 346 +499 9 348 350 351 +500 10 351 350 365 +501 11 348 350 365 +502 21 367 365 350 +503 22 366 365 367 +504 23 366 365 350 +505 27 369 367 371 +506 24 369 367 365 +507 5 368 367 369 +508 28 365 367 371 +509 29 368 367 371 +510 26 368 367 365 +511 9 367 369 370 +512 10 370 369 375 +513 11 367 369 375 +514 30 367 371 374 +515 31 372 371 374 +516 31 373 371 374 +517 32 367 371 372 +518 32 367 371 373 +519 33 372 371 373 +520 9 377 379 380 +521 10 380 379 385 +522 11 377 379 385 +523 21 387 385 379 +524 22 386 385 387 +525 23 386 385 379 +526 3 389 387 391 +527 24 389 387 385 +528 5 388 387 389 +529 25 391 387 385 +530 7 388 387 391 +531 26 388 387 385 +532 9 387 389 390 +533 10 390 389 399 +534 11 387 389 399 +535 12 393 391 395 +536 13 387 391 395 +537 14 392 391 395 +538 15 387 391 393 +539 16 392 391 393 +540 17 387 391 392 +541 18 391 393 394 +542 19 396 395 391 +543 19 397 395 391 +544 19 398 395 391 +545 20 396 395 397 +546 20 396 395 398 +547 20 397 395 398 +548 21 401 399 389 +549 22 400 399 401 +550 23 400 399 389 +551 27 403 401 405 +552 24 403 401 399 +553 5 402 401 403 +554 28 399 401 405 +555 29 402 401 405 +556 26 402 401 399 +557 9 401 403 404 +558 10 404 403 420 +559 11 401 403 420 +560 68 401 405 408 +561 69 406 405 408 +562 69 407 405 408 +563 32 401 405 406 +564 32 401 405 407 +565 33 406 405 407 +566 70 413 409 408 +567 72 410 409 413 +568 72 410 409 408 +569 21 422 420 403 +570 22 421 420 422 +571 23 421 420 403 +572 9 422 424 425 +573 10 425 424 434 +574 11 422 424 434 +575 74 424 434 436 +576 75 435 434 436 +577 23 435 434 424 +578 76 439 436 434 +579 77 437 436 439 +580 77 438 436 439 +581 78 437 436 434 +582 78 438 436 434 +583 79 437 436 438 +584 3 21 19 23 +585 24 21 19 17 +586 5 20 19 21 +587 25 23 19 17 +588 7 20 19 23 +589 26 20 19 17 +590 9 19 21 22 +591 10 22 21 31 +592 11 19 21 31 +593 12 25 23 27 +594 13 19 23 27 +595 14 24 23 27 +596 15 19 23 25 +597 16 24 23 25 +598 17 19 23 24 +599 19 28 27 23 +600 19 29 27 23 +601 19 30 27 23 +602 20 28 27 29 +603 20 28 27 30 +604 20 29 27 30 +605 21 33 31 21 +606 22 32 31 33 +607 23 32 31 21 +608 27 35 33 37 +609 24 35 33 31 +610 5 34 33 35 +611 28 31 33 37 +612 29 34 33 37 +613 26 34 33 31 +614 9 33 35 36 +615 10 36 35 41 +616 11 33 35 41 +617 30 33 37 40 +618 31 38 37 40 +619 31 39 37 40 +620 32 33 37 38 +621 32 33 37 39 +622 33 38 37 39 +623 70 181 185 187 +624 72 186 185 181 +625 72 186 185 187 +626 53 340 338 342 +627 24 340 338 336 +628 5 339 338 340 +629 54 342 338 336 +630 55 339 338 342 +631 26 339 338 336 +632 21 377 375 369 +633 22 376 375 377 +634 23 376 375 369 +635 53 379 377 381 +636 24 379 377 375 +637 5 378 377 379 +638 54 381 377 375 +639 55 378 377 381 +640 26 378 377 375 +641 56 377 381 382 +642 56 377 381 383 +643 56 377 381 384 +644 20 382 381 383 +645 20 382 381 384 +646 20 383 381 384 +647 80 440 439 436 +648 10 440 439 441 +649 81 441 439 436 +650 21 443 441 439 +651 22 442 441 443 +652 23 442 441 439 +653 27 445 443 447 +654 24 445 443 441 +655 5 444 443 445 +656 28 441 443 447 +657 29 444 443 447 +658 26 444 443 441 +659 9 443 445 446 +660 10 446 445 451 +661 11 443 445 451 +662 30 443 447 450 +663 31 448 447 450 +664 31 449 447 450 +665 32 443 447 448 +666 32 443 447 449 +667 33 448 447 449 +668 21 453 451 445 +669 22 452 451 453 +670 23 452 451 445 +671 3 455 453 457 +672 24 455 453 451 +673 5 454 453 455 +674 25 457 453 451 +675 7 454 453 457 +676 26 454 453 451 +677 9 453 455 456 +678 10 456 455 470 +679 11 453 455 470 +680 45 462 457 459 +681 13 453 457 462 +682 14 458 457 462 +683 46 453 457 459 +684 47 458 457 459 +685 17 453 457 458 +686 48 457 459 466 +687 49 460 459 466 +688 49 461 459 466 +689 50 460 459 457 +690 50 461 459 457 +691 33 460 459 461 +692 19 463 462 457 +693 19 464 462 457 +694 19 465 462 457 +695 20 463 462 464 +696 20 463 462 465 +697 20 464 462 465 +698 21 472 470 455 +699 22 471 470 472 +700 23 471 470 455 +701 3 474 472 476 +702 24 474 472 470 +703 5 473 472 474 +704 25 476 472 470 +705 7 473 472 476 +706 26 473 472 470 +707 9 472 474 475 +708 10 475 474 489 +709 11 472 474 489 +710 45 481 476 478 +711 13 472 476 481 +712 14 477 476 481 +713 46 472 476 478 +714 47 477 476 478 +715 17 472 476 477 +716 48 476 478 485 +717 49 479 478 485 +718 49 480 478 485 +719 50 479 478 476 +720 50 480 478 476 +721 33 479 478 480 +722 19 482 481 476 +723 19 483 481 476 +724 19 484 481 476 +725 20 482 481 483 +726 20 482 481 484 +727 20 483 481 484 +728 51 486 485 478 +729 51 487 485 478 +730 51 488 485 478 +731 20 486 485 487 +732 20 486 485 488 +733 20 487 485 488 +734 21 491 489 474 +735 22 490 489 491 +736 23 490 489 474 +737 1 3 1 5 +738 1 4 1 5 +739 1 2 1 5 +740 2 3 1 4 +741 2 3 1 2 +742 2 4 1 2 +743 3 7 5 9 +744 4 1 5 7 +745 5 6 5 7 +746 6 1 5 9 +747 7 6 5 9 +748 8 1 5 6 +749 9 5 7 8 +750 10 8 7 17 +751 11 5 7 17 +752 12 11 9 13 +753 13 5 9 13 +754 14 10 9 13 +755 15 5 9 11 +756 16 10 9 11 +757 17 5 9 10 +758 18 9 11 12 +759 19 14 13 9 +760 19 15 13 9 +761 19 16 13 9 +762 20 14 13 15 +763 20 14 13 16 +764 20 15 13 16 +765 21 19 17 7 +766 22 18 17 19 +767 23 18 17 7 +768 34 37 40 562 +769 3 493 491 495 +770 24 493 491 489 +771 5 492 491 493 +772 25 495 491 489 +773 7 492 491 495 +774 26 492 491 489 +775 9 491 493 494 +776 10 494 493 508 +777 11 491 493 508 +778 45 500 495 497 +779 13 491 495 500 +780 14 496 495 500 +781 46 491 495 497 +782 47 496 495 497 +783 17 491 495 496 +784 48 495 497 504 +785 49 498 497 504 +786 49 499 497 504 +787 50 498 497 495 +788 50 499 497 495 +789 33 498 497 499 +790 19 501 500 495 +791 19 502 500 495 +792 19 503 500 495 +793 20 501 500 502 +794 20 501 500 503 +795 20 502 500 503 +796 51 505 504 497 +797 51 506 504 497 +798 51 507 504 497 +799 20 505 504 506 +800 20 505 504 507 +801 20 506 504 507 +802 35 509 508 511 +803 21 509 508 493 +804 36 493 508 511 +805 27 514 509 516 +806 24 514 509 508 +807 5 510 509 514 +808 28 508 509 516 +809 29 510 509 516 +810 26 510 509 508 +811 37 508 511 519 +812 38 512 511 508 +813 38 513 511 508 +814 39 512 511 519 +815 39 513 511 519 +816 33 512 511 513 +817 9 509 514 515 +818 10 515 514 522 +819 11 509 514 522 +820 40 509 516 519 +821 39 517 516 519 +822 39 518 516 519 +823 32 509 516 517 +824 32 509 516 518 +825 33 517 516 518 +826 41 511 519 516 +827 39 520 519 511 +828 39 521 519 511 +829 39 520 519 516 +830 39 521 519 516 +831 33 520 519 521 +832 74 514 522 524 +833 75 523 522 524 +834 23 523 522 514 +835 76 527 524 522 +836 77 525 524 527 +837 77 526 524 527 +838 78 525 524 522 +839 78 526 524 522 +840 79 525 524 526 +841 80 528 527 524 +842 10 528 527 529 +843 81 529 527 524 +844 21 531 529 527 +845 22 530 529 531 +846 23 530 529 527 +847 53 533 531 535 +848 24 533 531 529 +849 5 532 531 533 +850 54 535 531 529 +851 55 532 531 535 +852 26 532 531 529 +853 9 531 533 534 +854 10 534 533 539 +855 11 531 533 539 +856 56 531 535 536 +857 56 531 535 537 +858 56 531 535 538 +859 20 536 535 537 +860 20 536 535 538 +861 20 537 535 538 +862 21 541 539 533 +863 22 540 539 541 +864 23 540 539 533 +865 3 543 541 545 +866 24 543 541 539 +867 5 542 541 543 +868 25 545 541 539 +869 7 542 541 545 +870 26 542 541 539 +871 18 545 547 548 +872 34 559 562 40 +873 3 99 97 101 +874 24 99 97 95 +875 5 98 97 99 +876 25 101 97 95 +877 7 98 97 101 +878 26 98 97 95 +879 9 97 99 100 +880 10 100 99 111 +881 11 97 99 111 +882 52 103 101 107 +883 13 97 101 103 +884 14 102 101 103 +885 13 97 101 107 +886 14 102 101 107 +887 17 97 101 102 +888 19 104 103 101 +889 19 105 103 101 +890 19 106 103 101 +891 20 104 103 105 +892 20 104 103 106 +893 20 105 103 106 +894 19 108 107 101 +895 19 109 107 101 +896 19 110 107 101 +897 20 108 107 109 +898 20 108 107 110 +899 20 109 107 110 +900 9 43 45 46 +901 10 46 45 51 +902 11 43 45 51 +903 35 52 51 54 +904 21 52 51 45 +905 36 45 51 54 +906 27 57 52 59 +907 24 57 52 51 +908 5 53 52 57 +909 28 51 52 59 +910 29 53 52 59 +911 26 53 52 51 +912 37 51 54 62 +913 38 55 54 51 +914 38 56 54 51 +915 39 55 54 62 +916 39 56 54 62 +917 33 55 54 56 +918 9 52 57 58 +919 10 58 57 65 +920 11 52 57 65 +921 40 52 59 62 +922 39 60 59 62 +923 39 61 59 62 +924 32 52 59 60 +925 32 52 59 61 +926 33 60 59 61 +927 41 54 62 59 +928 39 63 62 54 +929 39 64 62 54 +930 39 63 62 59 +931 39 64 62 59 +932 33 63 62 64 +933 21 67 65 57 +934 22 66 65 67 +935 23 66 65 57 +936 27 69 67 71 +937 24 69 67 65 +938 5 68 67 69 +939 28 65 67 71 +940 29 68 67 71 +941 26 68 67 65 +942 9 67 69 70 +943 10 70 69 76 +944 11 67 69 76 +945 42 67 71 74 +946 43 72 71 74 +947 43 73 71 74 +948 32 67 71 72 +949 32 67 71 73 +950 33 72 71 73 +951 44 75 74 71 +952 21 78 76 69 +953 22 77 76 78 +954 23 77 76 69 +955 3 80 78 82 +956 24 80 78 76 +957 5 79 78 80 +958 25 82 78 76 +959 7 79 78 82 +960 26 79 78 76 +961 9 78 80 81 +962 10 81 80 95 +963 11 78 80 95 +964 45 87 82 84 +965 13 78 82 87 +966 14 83 82 87 +967 46 78 82 84 +968 47 83 82 84 +969 17 78 82 83 +970 48 82 84 91 +971 49 85 84 91 +972 49 86 84 91 +973 50 85 84 82 +974 50 86 84 82 +975 33 85 84 86 +976 19 88 87 82 +977 19 89 87 82 +978 19 90 87 82 +979 20 88 87 89 +980 20 88 87 90 +981 20 89 87 90 +982 51 92 91 84 +983 51 93 91 84 +984 51 94 91 84 +985 20 92 91 93 +986 20 92 91 94 +987 20 93 91 94 +988 21 97 95 80 +989 22 96 95 97 +990 23 96 95 80 +991 21 113 111 99 +992 22 112 111 113 +993 23 112 111 99 +994 56 113 117 118 +995 56 113 117 119 +996 56 113 117 120 +997 20 118 117 119 +998 20 118 117 120 +999 20 119 117 120 +1000 9 599 601 602 +1001 10 602 601 618 +1002 11 599 601 618 +1003 21 620 618 601 +1004 22 619 618 620 +1005 23 619 618 601 +1006 21 630 628 622 +1007 22 629 628 630 +1008 23 629 628 622 +1009 88 635 630 632 +1010 89 628 630 632 +1011 90 631 630 632 +1012 28 628 630 635 +1013 29 631 630 635 +1014 26 631 630 628 +1015 91 633 632 634 +1016 92 630 632 633 +1017 92 630 632 634 +1018 62 630 635 638 +1019 63 636 635 638 +1020 63 637 635 638 +1021 32 630 635 636 +1022 32 630 635 637 +1023 33 636 635 637 +1024 64 639 638 640 +1025 65 639 638 635 +1026 66 635 638 640 +1027 67 641 640 638 +1028 67 642 640 638 +1029 61 641 640 642 +1030 53 622 620 624 +1031 24 622 620 618 +1032 5 621 620 622 +1033 54 624 620 618 +1034 55 621 620 624 +1035 26 621 620 618 +1036 9 620 622 623 +1037 10 623 622 628 +1038 11 620 622 628 +1039 56 620 624 625 +1040 56 620 624 626 +1041 56 620 624 627 +1042 20 625 624 626 +1043 20 625 624 627 +1044 20 626 624 627 +1045 51 467 466 459 +1046 51 468 466 459 +1047 51 469 466 459 +1048 20 467 466 468 +1049 20 467 466 469 +1050 20 468 466 469 +1051 21 586 584 582 +1052 22 585 584 586 +1053 23 585 584 582 +1054 27 588 586 590 +1055 24 588 586 584 +1056 5 587 586 588 +1057 28 584 586 590 +1058 29 587 586 590 +1059 26 587 586 584 +1060 9 586 588 589 +1061 10 589 588 597 +1062 11 586 588 597 +1063 62 586 590 593 +1064 63 591 590 593 +1065 63 592 590 593 +1066 32 586 590 591 +1067 32 586 590 592 +1068 33 591 590 592 +1069 83 594 593 595 +1070 65 594 593 590 +1071 84 595 593 590 +1072 85 593 595 596 +1073 21 599 597 588 +1074 22 598 597 599 +1075 23 598 597 588 +1076 27 601 599 603 +1077 24 601 599 597 +1078 5 600 599 601 +1079 28 597 599 603 +1080 29 600 599 603 +1081 26 600 599 597 +1082 68 599 603 606 +1083 69 604 603 606 +1084 69 605 603 606 +1085 32 599 603 604 +1086 32 599 603 605 +1087 33 604 603 605 +1088 70 607 606 609 +1089 71 603 606 607 +1090 71 603 606 609 +1091 70 611 607 606 +1092 72 608 607 611 +1093 72 608 607 606 +1094 70 606 609 613 +1095 72 610 609 606 +1096 72 610 609 613 +1097 70 615 611 607 +1098 72 612 611 615 +1099 72 612 611 607 +1100 70 609 613 615 +1101 72 614 613 609 +1102 72 614 613 615 +1103 86 616 615 613 +1104 86 616 615 611 +1105 70 613 615 611 +1106 87 617 616 615 +1107 9 541 543 544 +1108 10 544 543 553 +1109 11 541 543 553 +1110 12 547 545 549 +1111 13 541 545 549 +1112 14 546 545 549 +1113 15 541 545 547 +1114 16 546 545 547 +1115 17 541 545 546 +1116 19 550 549 545 +1117 19 551 549 545 +1118 19 552 549 545 +1119 20 550 549 551 +1120 20 550 549 552 +1121 20 551 549 552 +1122 21 555 553 543 +1123 22 554 553 555 +1124 23 554 553 543 +1125 27 557 555 559 +1126 24 557 555 553 +1127 5 556 555 557 +1128 28 553 555 559 +1129 29 556 555 559 +1130 26 556 555 553 +1131 9 555 557 558 +1132 10 558 557 563 +1133 11 555 557 563 +1134 30 555 559 562 +1135 31 560 559 562 +1136 31 561 559 562 +1137 32 555 559 560 +1138 32 555 559 561 +1139 33 560 559 561 +1140 35 564 563 566 +1141 21 564 563 557 +1142 36 557 563 566 +1143 27 569 564 571 +1144 24 569 564 563 +1145 5 565 564 569 +1146 28 563 564 571 +1147 29 565 564 571 +1148 26 565 564 563 +1149 37 563 566 574 +1150 38 567 566 563 +1151 38 568 566 563 +1152 39 567 566 574 +1153 39 568 566 574 +1154 33 567 566 568 +1155 9 564 569 570 +1156 10 570 569 577 +1157 11 564 569 577 +1158 40 564 571 574 +1159 39 572 571 574 +1160 39 573 571 574 +1161 32 564 571 572 +1162 32 564 571 573 +1163 33 572 571 573 +1164 41 566 574 571 +1165 39 575 574 566 +1166 39 576 574 566 +1167 39 575 574 571 +1168 39 576 574 571 +1169 33 575 574 576 +1170 74 569 577 579 +1171 75 578 577 579 +1172 23 578 577 569 +1173 76 582 579 577 +1174 77 580 579 582 +1175 77 581 579 582 +1176 78 580 579 577 +1177 78 581 579 577 +1178 79 580 579 581 +1179 80 583 582 579 +1180 10 583 582 584 +1181 81 584 582 579 + +Dihedrals + +1 29 207 205 203 193 +2 30 209 205 203 193 +3 31 206 205 203 193 +4 32 207 205 203 204 +5 33 209 205 203 204 +6 34 206 205 203 204 +7 4 209 205 207 208 +8 5 209 205 207 219 +9 35 203 205 207 208 +10 36 203 205 207 219 +11 8 206 205 207 208 +12 9 206 205 207 219 +13 10 207 205 209 211 +14 10 207 205 209 215 +15 12 207 205 209 210 +16 37 203 205 209 211 +17 37 203 205 209 215 +18 39 203 205 209 210 +19 16 206 205 209 211 +20 16 206 205 209 215 +21 18 206 205 209 210 +22 19 208 207 219 221 +23 20 208 207 219 220 +24 21 205 207 219 221 +25 22 205 207 219 220 +26 29 223 221 219 207 +27 40 225 221 219 207 +28 31 222 221 219 207 +29 32 223 221 219 220 +30 41 225 221 219 220 +31 34 222 221 219 220 +32 42 225 221 223 224 +33 43 225 221 223 229 +34 35 219 221 223 224 +35 36 219 221 223 229 +36 8 222 221 223 224 +37 9 222 221 223 229 +38 44 223 221 225 228 +39 45 223 221 225 226 +40 45 223 221 225 227 +41 46 219 221 225 228 +42 47 219 221 225 226 +43 47 219 221 225 227 +44 48 222 221 225 228 +45 49 222 221 225 226 +46 49 222 221 225 227 +47 19 224 223 229 231 +48 20 224 223 229 230 +49 21 221 223 229 231 +50 22 221 223 229 230 +51 52 225 228 374 371 +52 29 256 254 252 233 +53 40 258 254 252 233 +54 31 255 254 252 233 +55 32 256 254 252 253 +56 41 258 254 252 253 +57 34 255 254 252 253 +58 42 258 254 256 257 +59 43 258 254 256 271 +60 35 252 254 256 257 +61 36 252 254 256 271 +62 8 255 254 256 257 +63 9 255 254 256 271 +64 120 256 254 258 261 +65 45 256 254 258 259 +66 45 256 254 258 260 +67 121 252 254 258 261 +68 47 252 254 258 259 +69 47 252 254 258 260 +70 122 255 254 258 261 +71 49 255 254 258 259 +72 49 255 254 258 260 +73 19 257 256 271 272 +74 53 257 256 271 274 +75 21 254 256 271 272 +76 54 254 256 271 274 +77 123 263 261 258 254 +78 123 267 261 258 254 +79 124 262 261 258 254 +80 81 263 261 258 259 +81 81 267 261 258 259 +82 85 262 261 258 259 +83 81 263 261 258 260 +84 81 267 261 258 260 +85 85 262 261 258 260 +86 88 267 261 263 264 +87 88 267 261 263 265 +88 88 267 261 263 266 +89 79 258 261 263 264 +90 79 258 261 263 265 +91 79 258 261 263 266 +92 25 262 261 263 264 +93 25 262 261 263 265 +94 25 262 261 263 266 +95 88 263 261 267 268 +96 88 263 261 267 269 +97 88 263 261 267 270 +98 79 258 261 267 268 +99 79 258 261 267 269 +100 79 258 261 267 270 +101 25 262 261 267 268 +102 25 262 261 267 269 +103 25 262 261 267 270 +104 58 272 271 274 282 +105 59 272 271 274 275 +106 59 272 271 274 276 +107 60 256 271 274 282 +108 61 256 271 274 275 +109 61 256 271 274 276 +110 55 277 272 271 274 +111 56 279 272 271 274 +112 57 273 272 271 274 +113 29 277 272 271 256 +114 40 279 272 271 256 +115 31 273 272 271 256 +116 42 279 272 277 278 +117 43 279 272 277 285 +118 35 271 272 277 278 +119 36 271 272 277 285 +120 8 273 272 277 278 +121 9 273 272 277 285 +122 62 277 272 279 282 +123 45 277 272 279 280 +124 45 277 272 279 281 +125 63 271 272 279 282 +126 47 271 272 279 280 +127 47 271 272 279 281 +128 64 273 272 279 282 +129 49 273 272 279 280 +130 49 273 272 279 281 +131 65 271 274 282 279 +132 67 275 274 282 279 +133 68 275 274 282 283 +134 68 275 274 282 284 +135 67 276 274 282 279 +136 68 276 274 282 283 +137 68 276 274 282 284 +138 125 278 277 285 287 +139 20 278 277 285 286 +140 126 272 277 285 287 +141 22 272 277 285 286 +142 69 272 279 282 274 +143 70 272 279 282 283 +144 70 272 279 282 284 +145 67 280 279 282 274 +146 68 280 279 282 283 +147 68 280 279 282 284 +148 67 281 279 282 274 +149 68 281 279 282 283 +150 68 281 279 282 284 +151 66 283 282 274 271 +152 66 284 282 274 271 +153 127 277 285 287 290 +154 128 277 285 287 288 +155 128 277 285 287 289 +156 129 286 285 287 290 +157 130 286 285 287 288 +158 130 286 285 287 289 +159 131 291 290 287 285 +160 132 292 290 287 285 +161 133 291 290 287 288 +162 134 292 290 287 288 +163 133 291 290 287 289 +164 134 292 290 287 289 +165 19 291 290 292 294 +166 20 291 290 292 293 +167 135 287 290 292 294 +168 136 287 290 292 293 +169 29 233 231 229 223 +170 40 235 231 229 223 +171 31 232 231 229 223 +172 32 233 231 229 230 +173 41 235 231 229 230 +174 34 232 231 229 230 +175 42 235 231 233 234 +176 43 235 231 233 252 +177 35 229 231 233 234 +178 36 229 231 233 252 +179 8 232 231 233 234 +180 9 232 231 233 252 +181 62 233 231 235 238 +182 45 233 231 235 236 +183 45 233 231 235 237 +184 63 229 231 235 238 +185 47 229 231 235 236 +186 47 229 231 235 237 +187 64 232 231 235 238 +188 49 232 231 235 236 +189 49 232 231 235 237 +190 19 234 233 252 254 +191 20 234 233 252 253 +192 21 231 233 252 254 +193 22 231 233 252 253 +194 69 231 235 238 241 +195 70 231 235 238 239 +196 70 231 235 238 240 +197 67 236 235 238 241 +198 68 236 235 238 239 +199 68 236 235 238 240 +200 67 237 235 238 241 +201 68 237 235 238 239 +202 68 237 235 238 240 +203 66 239 238 241 244 +204 68 239 238 241 242 +205 68 239 238 241 243 +206 66 240 238 241 244 +207 68 240 238 241 242 +208 68 240 238 241 243 +209 65 244 241 238 235 +210 67 242 241 238 235 +211 67 243 241 238 235 +212 96 245 244 241 238 +213 97 245 244 241 242 +214 97 245 244 241 243 +215 98 241 244 245 246 +216 98 241 244 245 249 +217 99 249 245 246 247 +218 99 249 245 246 248 +219 100 244 245 246 247 +220 100 244 245 246 248 +221 99 246 245 249 250 +222 99 246 245 249 251 +223 100 244 245 249 250 +224 100 244 245 249 251 +225 29 296 294 292 290 +226 30 298 294 292 290 +227 31 295 294 292 290 +228 32 296 294 292 293 +229 33 298 294 292 293 +230 34 295 294 292 293 +231 4 298 294 296 297 +232 5 298 294 296 306 +233 35 292 294 296 297 +234 36 292 294 296 306 +235 8 295 294 296 297 +236 9 295 294 296 306 +237 10 296 294 298 302 +238 11 296 294 298 300 +239 12 296 294 298 299 +240 37 292 294 298 302 +241 38 292 294 298 300 +242 39 292 294 298 299 +243 16 295 294 298 302 +244 17 295 294 298 300 +245 18 295 294 298 299 +246 19 297 296 306 307 +247 53 297 296 306 309 +248 21 294 296 306 307 +249 54 294 296 306 309 +250 23 300 298 302 303 +251 23 300 298 302 304 +252 23 300 298 302 305 +253 24 294 298 302 303 +254 24 294 298 302 304 +255 24 294 298 302 305 +256 25 299 298 302 303 +257 25 299 298 302 304 +258 25 299 298 302 305 +259 26 302 298 300 301 +260 27 294 298 300 301 +261 28 299 298 300 301 +262 58 307 306 309 317 +263 59 307 306 309 310 +264 59 307 306 309 311 +265 60 296 306 309 317 +266 61 296 306 309 310 +267 61 296 306 309 311 +268 65 306 309 317 314 +269 67 310 309 317 314 +270 68 310 309 317 318 +271 68 310 309 317 319 +272 67 311 309 317 314 +273 68 311 309 317 318 +274 68 311 309 317 319 +275 66 318 317 309 306 +276 66 319 317 309 306 +277 79 354 352 357 358 +278 79 354 352 357 359 +279 79 354 352 357 360 +280 24 348 352 357 358 +281 24 348 352 357 359 +282 24 348 352 357 360 +283 25 353 352 357 358 +284 25 353 352 357 359 +285 25 353 352 357 360 +286 80 357 352 354 361 +287 81 357 352 354 355 +288 81 357 352 354 356 +289 82 348 352 354 361 +290 83 348 352 354 355 +291 83 348 352 354 356 +292 84 353 352 354 361 +293 85 353 352 354 355 +294 85 353 352 354 356 +295 86 362 361 354 352 +296 86 363 361 354 352 +297 86 364 361 354 352 +298 87 362 361 354 355 +299 87 363 361 354 355 +300 87 364 361 354 355 +301 87 362 361 354 356 +302 87 363 361 354 356 +303 87 364 361 354 356 +304 55 312 307 306 309 +305 56 314 307 306 309 +306 57 308 307 306 309 +307 29 312 307 306 296 +308 40 314 307 306 296 +309 31 308 307 306 296 +310 42 314 307 312 313 +311 43 314 307 312 320 +312 35 306 307 312 313 +313 36 306 307 312 320 +314 8 308 307 312 313 +315 9 308 307 312 320 +316 62 312 307 314 317 +317 45 312 307 314 315 +318 45 312 307 314 316 +319 63 306 307 314 317 +320 47 306 307 314 315 +321 47 306 307 314 316 +322 64 308 307 314 317 +323 49 308 307 314 315 +324 49 308 307 314 316 +325 19 313 312 320 322 +326 20 313 312 320 321 +327 21 307 312 320 322 +328 22 307 312 320 321 +329 69 307 314 317 309 +330 70 307 314 317 318 +331 70 307 314 317 319 +332 67 315 314 317 309 +333 68 315 314 317 318 +334 68 315 314 317 319 +335 67 316 314 317 309 +336 68 316 314 317 318 +337 68 316 314 317 319 +338 29 324 322 320 312 +339 40 326 322 320 312 +340 31 323 322 320 312 +341 32 324 322 320 321 +342 41 326 322 320 321 +343 34 323 322 320 321 +344 42 326 322 324 325 +345 43 326 322 324 336 +346 35 320 322 324 325 +347 36 320 322 324 336 +348 8 323 322 324 325 +349 9 323 322 324 336 +350 62 324 322 326 329 +351 45 324 322 326 327 +352 45 324 322 326 328 +353 63 320 322 326 329 +354 47 320 322 326 327 +355 47 320 322 326 328 +356 64 323 322 326 329 +357 49 323 322 326 327 +358 49 323 322 326 328 +359 19 325 324 336 338 +360 20 325 324 336 337 +361 21 322 324 336 338 +362 22 322 324 336 337 +363 137 322 326 329 332 +364 70 322 326 329 330 +365 70 322 326 329 331 +366 138 327 326 329 332 +367 68 327 326 329 330 +368 68 327 326 329 331 +369 138 328 326 329 332 +370 68 328 326 329 330 +371 68 328 326 329 331 +372 139 333 332 329 326 +373 140 334 332 329 326 +374 106 333 332 329 330 +375 141 334 332 329 330 +376 106 333 332 329 331 +377 141 334 332 329 331 +378 142 333 332 334 335 +379 143 329 332 334 335 +380 29 159 157 155 148 +381 40 161 157 155 148 +382 31 158 157 155 148 +383 32 159 157 155 156 +384 41 161 157 155 156 +385 34 158 157 155 156 +386 42 161 157 159 160 +387 43 161 157 159 169 +388 35 155 157 159 160 +389 36 155 157 159 169 +390 8 158 157 159 160 +391 9 158 157 159 169 +392 101 159 157 161 164 +393 45 159 157 161 162 +394 45 159 157 161 163 +395 102 155 157 161 164 +396 47 155 157 161 162 +397 47 155 157 161 163 +398 103 158 157 161 164 +399 49 158 157 161 162 +400 49 158 157 161 163 +401 19 160 159 169 171 +402 20 160 159 169 170 +403 21 157 159 169 171 +404 22 157 159 169 170 +405 104 165 164 161 157 +406 105 166 164 161 157 +407 106 165 164 161 162 +408 107 166 164 161 162 +409 106 165 164 161 163 +410 107 166 164 161 163 +411 108 165 164 166 167 +412 108 165 164 166 168 +413 109 161 164 166 167 +414 109 161 164 166 168 +415 88 215 209 211 212 +416 88 215 209 211 213 +417 88 215 209 211 214 +418 24 205 209 211 212 +419 24 205 209 211 213 +420 24 205 209 211 214 +421 25 210 209 211 212 +422 25 210 209 211 213 +423 25 210 209 211 214 +424 88 211 209 215 216 +425 88 211 209 215 217 +426 88 211 209 215 218 +427 24 205 209 215 216 +428 24 205 209 215 217 +429 24 205 209 215 218 +430 25 210 209 215 216 +431 25 210 209 215 217 +432 25 210 209 215 218 +433 50 221 225 228 374 +434 51 226 225 228 374 +435 51 227 225 228 374 +436 115 411 408 409 413 +437 117 405 408 409 413 +438 115 409 408 411 415 +439 117 405 408 411 415 +440 116 412 411 408 409 +441 118 412 411 408 405 +442 115 408 411 415 417 +443 116 412 411 415 417 +444 119 412 411 415 416 +445 116 414 413 409 408 +446 115 409 413 417 415 +447 145 414 413 417 418 +448 116 414 413 417 415 +449 116 416 415 411 408 +450 115 411 415 417 413 +451 145 416 415 417 418 +452 116 416 415 417 413 +453 144 418 417 413 409 +454 144 418 417 415 411 +455 146 419 418 417 415 +456 146 419 418 417 413 +457 29 424 422 420 403 +458 30 426 422 420 403 +459 31 423 422 420 403 +460 32 424 422 420 421 +461 33 426 422 420 421 +462 34 423 422 420 421 +463 4 426 422 424 425 +464 5 426 422 424 434 +465 35 420 422 424 425 +466 36 420 422 424 434 +467 8 423 422 424 425 +468 9 423 422 424 434 +469 10 424 422 426 430 +470 11 424 422 426 428 +471 12 424 422 426 427 +472 37 420 422 426 430 +473 38 420 422 426 428 +474 39 420 422 426 427 +475 16 423 422 426 430 +476 17 423 422 426 428 +477 18 423 422 426 427 +478 23 428 426 430 431 +479 23 428 426 430 432 +480 23 428 426 430 433 +481 24 422 426 430 431 +482 24 422 426 430 432 +483 24 422 426 430 433 +484 25 427 426 430 431 +485 25 427 426 430 432 +486 25 427 426 430 433 +487 26 430 426 428 429 +488 27 422 426 428 429 +489 28 427 426 428 429 +490 29 45 43 41 35 +491 40 47 43 41 35 +492 31 44 43 41 35 +493 32 45 43 41 42 +494 41 47 43 41 42 +495 34 44 43 41 42 +496 42 47 43 45 46 +497 43 47 43 45 51 +498 35 41 43 45 46 +499 36 41 43 45 51 +500 8 44 43 45 46 +501 9 44 43 45 51 +502 44 45 43 47 50 +503 45 45 43 47 48 +504 45 45 43 47 49 +505 46 41 43 47 50 +506 47 41 43 47 48 +507 47 41 43 47 49 +508 48 44 43 47 50 +509 49 44 43 47 48 +510 49 44 43 47 49 +511 50 43 47 50 450 +512 51 48 47 50 450 +513 51 49 47 50 450 +514 52 47 50 450 447 +515 29 115 113 111 99 +516 89 117 113 111 99 +517 31 114 113 111 99 +518 32 115 113 111 112 +519 90 117 113 111 112 +520 34 114 113 111 112 +521 91 117 113 115 116 +522 92 117 113 115 121 +523 35 111 113 115 116 +524 36 111 113 115 121 +525 8 114 113 115 116 +526 9 114 113 115 121 +527 93 115 113 117 118 +528 93 115 113 117 119 +529 93 115 113 117 120 +530 94 111 113 117 118 +531 94 111 113 117 119 +532 94 111 113 117 120 +533 95 114 113 117 118 +534 95 114 113 117 119 +535 95 114 113 117 120 +536 19 116 115 121 123 +537 20 116 115 121 122 +538 21 113 115 121 123 +539 22 113 115 121 122 +540 29 125 123 121 115 +541 40 127 123 121 115 +542 31 124 123 121 115 +543 32 125 123 121 122 +544 41 127 123 121 122 +545 34 124 123 121 122 +546 42 127 123 125 126 +547 43 127 123 125 144 +548 35 121 123 125 126 +549 36 121 123 125 144 +550 8 124 123 125 126 +551 9 124 123 125 144 +552 62 125 123 127 130 +553 45 125 123 127 128 +554 45 125 123 127 129 +555 63 121 123 127 130 +556 47 121 123 127 128 +557 47 121 123 127 129 +558 64 124 123 127 130 +559 49 124 123 127 128 +560 49 124 123 127 129 +561 19 126 125 144 146 +562 20 126 125 144 145 +563 21 123 125 144 146 +564 22 123 125 144 145 +565 69 123 127 130 133 +566 70 123 127 130 131 +567 70 123 127 130 132 +568 67 128 127 130 133 +569 68 128 127 130 131 +570 68 128 127 130 132 +571 67 129 127 130 133 +572 68 129 127 130 131 +573 68 129 127 130 132 +574 66 131 130 133 136 +575 68 131 130 133 134 +576 68 131 130 133 135 +577 66 132 130 133 136 +578 68 132 130 133 134 +579 68 132 130 133 135 +580 65 136 133 130 127 +581 67 134 133 130 127 +582 67 135 133 130 127 +583 96 137 136 133 130 +584 97 137 136 133 134 +585 97 137 136 133 135 +586 98 133 136 137 138 +587 98 133 136 137 141 +588 99 141 137 138 139 +589 99 141 137 138 140 +590 100 136 137 138 139 +591 100 136 137 138 140 +592 99 138 137 141 142 +593 99 138 137 141 143 +594 100 136 137 141 142 +595 100 136 137 141 143 +596 29 148 146 144 125 +597 40 150 146 144 125 +598 31 147 146 144 125 +599 32 148 146 144 145 +600 41 150 146 144 145 +601 34 147 146 144 145 +602 42 150 146 148 149 +603 43 150 146 148 155 +604 35 144 146 148 149 +605 36 144 146 148 155 +606 8 147 146 148 149 +607 9 147 146 148 155 +608 71 148 146 150 153 +609 45 148 146 150 151 +610 45 148 146 150 152 +611 72 144 146 150 153 +612 47 144 146 150 151 +613 47 144 146 150 152 +614 73 147 146 150 153 +615 49 147 146 150 151 +616 49 147 146 150 152 +617 19 149 148 155 157 +618 20 149 148 155 156 +619 21 146 148 155 157 +620 22 146 148 155 156 +621 74 154 153 150 146 +622 75 154 153 150 151 +623 75 154 153 150 152 +624 29 173 171 169 159 +625 40 175 171 169 159 +626 31 172 171 169 159 +627 32 173 171 169 170 +628 41 175 171 169 170 +629 34 172 171 169 170 +630 42 175 171 173 174 +631 43 175 171 173 189 +632 35 169 171 173 174 +633 36 169 171 173 189 +634 8 172 171 173 174 +635 9 172 171 173 189 +636 110 173 171 175 178 +637 45 173 171 175 176 +638 45 173 171 175 177 +639 111 169 171 175 178 +640 47 169 171 175 176 +641 47 169 171 175 177 +642 112 172 171 175 178 +643 49 172 171 175 176 +644 49 172 171 175 177 +645 19 174 173 189 191 +646 20 174 173 189 190 +647 21 171 173 189 191 +648 22 171 173 189 190 +649 113 171 175 178 179 +650 113 171 175 178 181 +651 114 176 175 178 179 +652 114 176 175 178 181 +653 114 177 175 178 179 +654 114 177 175 178 181 +655 115 181 178 179 183 +656 117 175 178 179 183 +657 115 179 178 181 185 +658 117 175 178 181 185 +659 116 180 179 178 181 +660 118 180 179 178 175 +661 115 178 179 183 187 +662 116 180 179 183 187 +663 119 180 179 183 184 +664 116 182 181 178 179 +665 118 182 181 178 175 +666 115 178 181 185 187 +667 116 182 181 185 187 +668 119 182 181 185 186 +669 116 184 183 179 178 +670 115 179 183 187 185 +671 116 184 183 187 185 +672 119 184 183 187 188 +673 116 188 187 183 179 +674 116 188 187 185 181 +675 29 193 191 189 173 +676 40 195 191 189 173 +677 31 192 191 189 173 +678 32 193 191 189 190 +679 41 195 191 189 190 +680 34 192 191 189 190 +681 42 195 191 193 194 +682 43 195 191 193 203 +683 35 189 191 193 194 +684 36 189 191 193 203 +685 8 192 191 193 194 +686 9 192 191 193 203 +687 101 193 191 195 198 +688 45 193 191 195 196 +689 45 193 191 195 197 +690 102 189 191 195 198 +691 47 189 191 195 196 +692 47 189 191 195 197 +693 103 192 191 195 198 +694 49 192 191 195 196 +695 49 192 191 195 197 +696 19 194 193 203 205 +697 20 194 193 203 204 +698 21 191 193 203 205 +699 22 191 193 203 204 +700 104 199 198 195 191 +701 105 200 198 195 191 +702 106 199 198 195 196 +703 107 200 198 195 196 +704 106 199 198 195 197 +705 107 200 198 195 197 +706 108 199 198 200 201 +707 108 199 198 200 202 +708 109 195 198 200 201 +709 109 195 198 200 202 +710 19 341 340 346 348 +711 20 341 340 346 347 +712 21 338 340 346 348 +713 22 338 340 346 347 +714 29 350 348 346 340 +715 30 352 348 346 340 +716 31 349 348 346 340 +717 32 350 348 346 347 +718 33 352 348 346 347 +719 34 349 348 346 347 +720 4 352 348 350 351 +721 5 352 348 350 365 +722 35 346 348 350 351 +723 36 346 348 350 365 +724 8 349 348 350 351 +725 9 349 348 350 365 +726 10 350 348 352 357 +727 76 350 348 352 354 +728 12 350 348 352 353 +729 37 346 348 352 357 +730 77 346 348 352 354 +731 39 346 348 352 353 +732 16 349 348 352 357 +733 78 349 348 352 354 +734 18 349 348 352 353 +735 19 351 350 365 367 +736 20 351 350 365 366 +737 21 348 350 365 367 +738 22 348 350 365 366 +739 29 369 367 365 350 +740 40 371 367 365 350 +741 31 368 367 365 350 +742 32 369 367 365 366 +743 41 371 367 365 366 +744 34 368 367 365 366 +745 42 371 367 369 370 +746 43 371 367 369 375 +747 35 365 367 369 370 +748 36 365 367 369 375 +749 8 368 367 369 370 +750 9 368 367 369 375 +751 44 369 367 371 374 +752 45 369 367 371 372 +753 45 369 367 371 373 +754 46 365 367 371 374 +755 47 365 367 371 372 +756 47 365 367 371 373 +757 48 368 367 371 374 +758 49 368 367 371 372 +759 49 368 367 371 373 +760 19 370 369 375 377 +761 20 370 369 375 376 +762 21 367 369 375 377 +763 22 367 369 375 376 +764 50 367 371 374 228 +765 51 372 371 374 228 +766 51 373 371 374 228 +767 19 380 379 385 387 +768 20 380 379 385 386 +769 21 377 379 385 387 +770 22 377 379 385 386 +771 29 389 387 385 379 +772 30 391 387 385 379 +773 31 388 387 385 379 +774 32 389 387 385 386 +775 33 391 387 385 386 +776 34 388 387 385 386 +777 4 391 387 389 390 +778 5 391 387 389 399 +779 35 385 387 389 390 +780 36 385 387 389 399 +781 8 388 387 389 390 +782 9 388 387 389 399 +783 10 389 387 391 395 +784 11 389 387 391 393 +785 12 389 387 391 392 +786 37 385 387 391 395 +787 38 385 387 391 393 +788 39 385 387 391 392 +789 16 388 387 391 395 +790 17 388 387 391 393 +791 18 388 387 391 392 +792 19 390 389 399 401 +793 20 390 389 399 400 +794 21 387 389 399 401 +795 22 387 389 399 400 +796 23 393 391 395 396 +797 23 393 391 395 397 +798 23 393 391 395 398 +799 24 387 391 395 396 +800 24 387 391 395 397 +801 24 387 391 395 398 +802 25 392 391 395 396 +803 25 392 391 395 397 +804 25 392 391 395 398 +805 26 395 391 393 394 +806 27 387 391 393 394 +807 28 392 391 393 394 +808 29 403 401 399 389 +809 40 405 401 399 389 +810 31 402 401 399 389 +811 32 403 401 399 400 +812 41 405 401 399 400 +813 34 402 401 399 400 +814 42 405 401 403 404 +815 43 405 401 403 420 +816 35 399 401 403 404 +817 36 399 401 403 420 +818 8 402 401 403 404 +819 9 402 401 403 420 +820 110 403 401 405 408 +821 45 403 401 405 406 +822 45 403 401 405 407 +823 111 399 401 405 408 +824 47 399 401 405 406 +825 47 399 401 405 407 +826 112 402 401 405 408 +827 49 402 401 405 406 +828 49 402 401 405 407 +829 19 404 403 420 422 +830 20 404 403 420 421 +831 21 401 403 420 422 +832 22 401 403 420 421 +833 113 401 405 408 409 +834 113 401 405 408 411 +835 114 406 405 408 409 +836 114 406 405 408 411 +837 114 407 405 408 409 +838 114 407 405 408 411 +839 116 410 409 408 411 +840 118 410 409 408 405 +841 115 408 409 413 417 +842 116 410 409 413 417 +843 119 410 409 413 414 +844 125 425 424 434 436 +845 20 425 424 434 435 +846 126 422 424 434 436 +847 22 422 424 434 435 +848 127 424 434 436 439 +849 128 424 434 436 437 +850 128 424 434 436 438 +851 129 435 434 436 439 +852 130 435 434 436 437 +853 130 435 434 436 438 +854 29 21 19 17 7 +855 30 23 19 17 7 +856 31 20 19 17 7 +857 32 21 19 17 18 +858 33 23 19 17 18 +859 34 20 19 17 18 +860 4 23 19 21 22 +861 5 23 19 21 31 +862 35 17 19 21 22 +863 36 17 19 21 31 +864 8 20 19 21 22 +865 9 20 19 21 31 +866 10 21 19 23 27 +867 11 21 19 23 25 +868 12 21 19 23 24 +869 37 17 19 23 27 +870 38 17 19 23 25 +871 39 17 19 23 24 +872 16 20 19 23 27 +873 17 20 19 23 25 +874 18 20 19 23 24 +875 19 22 21 31 33 +876 20 22 21 31 32 +877 21 19 21 31 33 +878 22 19 21 31 32 +879 23 25 23 27 28 +880 23 25 23 27 29 +881 23 25 23 27 30 +882 24 19 23 27 28 +883 24 19 23 27 29 +884 24 19 23 27 30 +885 25 24 23 27 28 +886 25 24 23 27 29 +887 25 24 23 27 30 +888 26 27 23 25 26 +889 27 19 23 25 26 +890 28 24 23 25 26 +891 29 35 33 31 21 +892 40 37 33 31 21 +893 31 34 33 31 21 +894 32 35 33 31 32 +895 41 37 33 31 32 +896 34 34 33 31 32 +897 42 37 33 35 36 +898 43 37 33 35 41 +899 35 31 33 35 36 +900 36 31 33 35 41 +901 8 34 33 35 36 +902 9 34 33 35 41 +903 44 35 33 37 40 +904 45 35 33 37 38 +905 45 35 33 37 39 +906 46 31 33 37 40 +907 47 31 33 37 38 +908 47 31 33 37 39 +909 48 34 33 37 40 +910 49 34 33 37 38 +911 49 34 33 37 39 +912 19 36 35 41 43 +913 20 36 35 41 42 +914 21 33 35 41 43 +915 22 33 35 41 42 +916 50 33 37 40 562 +917 51 38 37 40 562 +918 51 39 37 40 562 +919 116 186 185 181 178 +920 115 181 185 187 183 +921 116 186 185 187 183 +922 119 186 185 187 188 +923 29 340 338 336 324 +924 89 342 338 336 324 +925 31 339 338 336 324 +926 32 340 338 336 337 +927 90 342 338 336 337 +928 34 339 338 336 337 +929 91 342 338 340 341 +930 92 342 338 340 346 +931 35 336 338 340 341 +932 36 336 338 340 346 +933 8 339 338 340 341 +934 9 339 338 340 346 +935 93 340 338 342 343 +936 93 340 338 342 344 +937 93 340 338 342 345 +938 94 336 338 342 343 +939 94 336 338 342 344 +940 94 336 338 342 345 +941 95 339 338 342 343 +942 95 339 338 342 344 +943 95 339 338 342 345 +944 29 379 377 375 369 +945 89 381 377 375 369 +946 31 378 377 375 369 +947 32 379 377 375 376 +948 90 381 377 375 376 +949 34 378 377 375 376 +950 91 381 377 379 380 +951 92 381 377 379 385 +952 35 375 377 379 380 +953 36 375 377 379 385 +954 8 378 377 379 380 +955 9 378 377 379 385 +956 93 379 377 381 382 +957 93 379 377 381 383 +958 93 379 377 381 384 +959 94 375 377 381 382 +960 94 375 377 381 383 +961 94 375 377 381 384 +962 95 378 377 381 382 +963 95 378 377 381 383 +964 95 378 377 381 384 +965 131 440 439 436 434 +966 132 441 439 436 434 +967 133 440 439 436 437 +968 134 441 439 436 437 +969 133 440 439 436 438 +970 134 441 439 436 438 +971 19 440 439 441 443 +972 20 440 439 441 442 +973 135 436 439 441 443 +974 136 436 439 441 442 +975 29 445 443 441 439 +976 40 447 443 441 439 +977 31 444 443 441 439 +978 32 445 443 441 442 +979 41 447 443 441 442 +980 34 444 443 441 442 +981 42 447 443 445 446 +982 43 447 443 445 451 +983 35 441 443 445 446 +984 36 441 443 445 451 +985 8 444 443 445 446 +986 9 444 443 445 451 +987 44 445 443 447 450 +988 45 445 443 447 448 +989 45 445 443 447 449 +990 46 441 443 447 450 +991 47 441 443 447 448 +992 47 441 443 447 449 +993 48 444 443 447 450 +994 49 444 443 447 448 +995 49 444 443 447 449 +996 19 446 445 451 453 +997 20 446 445 451 452 +998 21 443 445 451 453 +999 22 443 445 451 452 +1000 50 443 447 450 50 +1001 51 448 447 450 50 +1002 51 449 447 450 50 +1003 29 455 453 451 445 +1004 30 457 453 451 445 +1005 31 454 453 451 445 +1006 32 455 453 451 452 +1007 33 457 453 451 452 +1008 34 454 453 451 452 +1009 4 457 453 455 456 +1010 5 457 453 455 470 +1011 35 451 453 455 456 +1012 36 451 453 455 470 +1013 8 454 453 455 456 +1014 9 454 453 455 470 +1015 10 455 453 457 462 +1016 76 455 453 457 459 +1017 12 455 453 457 458 +1018 37 451 453 457 462 +1019 77 451 453 457 459 +1020 39 451 453 457 458 +1021 16 454 453 457 462 +1022 78 454 453 457 459 +1023 18 454 453 457 458 +1024 19 456 455 470 472 +1025 20 456 455 470 471 +1026 21 453 455 470 472 +1027 22 453 455 470 471 +1028 79 459 457 462 463 +1029 79 459 457 462 464 +1030 79 459 457 462 465 +1031 24 453 457 462 463 +1032 24 453 457 462 464 +1033 24 453 457 462 465 +1034 25 458 457 462 463 +1035 25 458 457 462 464 +1036 25 458 457 462 465 +1037 80 462 457 459 466 +1038 81 462 457 459 460 +1039 81 462 457 459 461 +1040 82 453 457 459 466 +1041 83 453 457 459 460 +1042 83 453 457 459 461 +1043 84 458 457 459 466 +1044 85 458 457 459 460 +1045 85 458 457 459 461 +1046 29 474 472 470 455 +1047 30 476 472 470 455 +1048 31 473 472 470 455 +1049 32 474 472 470 471 +1050 33 476 472 470 471 +1051 34 473 472 470 471 +1052 4 476 472 474 475 +1053 5 476 472 474 489 +1054 35 470 472 474 475 +1055 36 470 472 474 489 +1056 8 473 472 474 475 +1057 9 473 472 474 489 +1058 10 474 472 476 481 +1059 76 474 472 476 478 +1060 12 474 472 476 477 +1061 37 470 472 476 481 +1062 77 470 472 476 478 +1063 39 470 472 476 477 +1064 16 473 472 476 481 +1065 78 473 472 476 478 +1066 18 473 472 476 477 +1067 19 475 474 489 491 +1068 20 475 474 489 490 +1069 21 472 474 489 491 +1070 22 472 474 489 490 +1071 79 478 476 481 482 +1072 79 478 476 481 483 +1073 79 478 476 481 484 +1074 24 472 476 481 482 +1075 24 472 476 481 483 +1076 24 472 476 481 484 +1077 25 477 476 481 482 +1078 25 477 476 481 483 +1079 25 477 476 481 484 +1080 80 481 476 478 485 +1081 81 481 476 478 479 +1082 81 481 476 478 480 +1083 82 472 476 478 485 +1084 83 472 476 478 479 +1085 83 472 476 478 480 +1086 84 477 476 478 485 +1087 85 477 476 478 479 +1088 85 477 476 478 480 +1089 86 486 485 478 476 +1090 86 487 485 478 476 +1091 86 488 485 478 476 +1092 87 486 485 478 479 +1093 87 487 485 478 479 +1094 87 488 485 478 479 +1095 87 486 485 478 480 +1096 87 487 485 478 480 +1097 87 488 485 478 480 +1098 1 3 1 5 7 +1099 2 3 1 5 9 +1100 3 3 1 5 6 +1101 1 4 1 5 7 +1102 2 4 1 5 9 +1103 3 4 1 5 6 +1104 1 2 1 5 7 +1105 2 2 1 5 9 +1106 3 2 1 5 6 +1107 4 9 5 7 8 +1108 5 9 5 7 17 +1109 6 1 5 7 8 +1110 7 1 5 7 17 +1111 8 6 5 7 8 +1112 9 6 5 7 17 +1113 10 7 5 9 13 +1114 11 7 5 9 11 +1115 12 7 5 9 10 +1116 13 1 5 9 13 +1117 14 1 5 9 11 +1118 15 1 5 9 10 +1119 16 6 5 9 13 +1120 17 6 5 9 11 +1121 18 6 5 9 10 +1122 19 8 7 17 19 +1123 20 8 7 17 18 +1124 21 5 7 17 19 +1125 22 5 7 17 18 +1126 23 11 9 13 14 +1127 23 11 9 13 15 +1128 23 11 9 13 16 +1129 24 5 9 13 14 +1130 24 5 9 13 15 +1131 24 5 9 13 16 +1132 25 10 9 13 14 +1133 25 10 9 13 15 +1134 25 10 9 13 16 +1135 26 13 9 11 12 +1136 27 5 9 11 12 +1137 28 10 9 11 12 +1138 52 37 40 562 559 +1139 29 493 491 489 474 +1140 30 495 491 489 474 +1141 31 492 491 489 474 +1142 32 493 491 489 490 +1143 33 495 491 489 490 +1144 34 492 491 489 490 +1145 4 495 491 493 494 +1146 5 495 491 493 508 +1147 35 489 491 493 494 +1148 36 489 491 493 508 +1149 8 492 491 493 494 +1150 9 492 491 493 508 +1151 10 493 491 495 500 +1152 76 493 491 495 497 +1153 12 493 491 495 496 +1154 37 489 491 495 500 +1155 77 489 491 495 497 +1156 39 489 491 495 496 +1157 16 492 491 495 500 +1158 78 492 491 495 497 +1159 18 492 491 495 496 +1160 19 494 493 508 509 +1161 53 494 493 508 511 +1162 21 491 493 508 509 +1163 54 491 493 508 511 +1164 79 497 495 500 501 +1165 79 497 495 500 502 +1166 79 497 495 500 503 +1167 24 491 495 500 501 +1168 24 491 495 500 502 +1169 24 491 495 500 503 +1170 25 496 495 500 501 +1171 25 496 495 500 502 +1172 25 496 495 500 503 +1173 80 500 495 497 504 +1174 81 500 495 497 498 +1175 81 500 495 497 499 +1176 82 491 495 497 504 +1177 83 491 495 497 498 +1178 83 491 495 497 499 +1179 84 496 495 497 504 +1180 85 496 495 497 498 +1181 85 496 495 497 499 +1182 86 505 504 497 495 +1183 86 506 504 497 495 +1184 86 507 504 497 495 +1185 87 505 504 497 498 +1186 87 506 504 497 498 +1187 87 507 504 497 498 +1188 87 505 504 497 499 +1189 87 506 504 497 499 +1190 87 507 504 497 499 +1191 58 509 508 511 519 +1192 59 509 508 511 512 +1193 59 509 508 511 513 +1194 60 493 508 511 519 +1195 61 493 508 511 512 +1196 61 493 508 511 513 +1197 55 514 509 508 511 +1198 56 516 509 508 511 +1199 57 510 509 508 511 +1200 29 514 509 508 493 +1201 40 516 509 508 493 +1202 31 510 509 508 493 +1203 42 516 509 514 515 +1204 43 516 509 514 522 +1205 35 508 509 514 515 +1206 36 508 509 514 522 +1207 8 510 509 514 515 +1208 9 510 509 514 522 +1209 62 514 509 516 519 +1210 45 514 509 516 517 +1211 45 514 509 516 518 +1212 63 508 509 516 519 +1213 47 508 509 516 517 +1214 47 508 509 516 518 +1215 64 510 509 516 519 +1216 49 510 509 516 517 +1217 49 510 509 516 518 +1218 65 508 511 519 516 +1219 67 512 511 519 516 +1220 68 512 511 519 520 +1221 68 512 511 519 521 +1222 67 513 511 519 516 +1223 68 513 511 519 520 +1224 68 513 511 519 521 +1225 125 515 514 522 524 +1226 20 515 514 522 523 +1227 126 509 514 522 524 +1228 22 509 514 522 523 +1229 69 509 516 519 511 +1230 70 509 516 519 520 +1231 70 509 516 519 521 +1232 67 517 516 519 511 +1233 68 517 516 519 520 +1234 68 517 516 519 521 +1235 67 518 516 519 511 +1236 68 518 516 519 520 +1237 68 518 516 519 521 +1238 66 520 519 511 508 +1239 66 521 519 511 508 +1240 127 514 522 524 527 +1241 128 514 522 524 525 +1242 128 514 522 524 526 +1243 129 523 522 524 527 +1244 130 523 522 524 525 +1245 130 523 522 524 526 +1246 131 528 527 524 522 +1247 132 529 527 524 522 +1248 133 528 527 524 525 +1249 134 529 527 524 525 +1250 133 528 527 524 526 +1251 134 529 527 524 526 +1252 19 528 527 529 531 +1253 20 528 527 529 530 +1254 135 524 527 529 531 +1255 136 524 527 529 530 +1256 29 533 531 529 527 +1257 89 535 531 529 527 +1258 31 532 531 529 527 +1259 32 533 531 529 530 +1260 90 535 531 529 530 +1261 34 532 531 529 530 +1262 91 535 531 533 534 +1263 92 535 531 533 539 +1264 35 529 531 533 534 +1265 36 529 531 533 539 +1266 8 532 531 533 534 +1267 9 532 531 533 539 +1268 93 533 531 535 536 +1269 93 533 531 535 537 +1270 93 533 531 535 538 +1271 94 529 531 535 536 +1272 94 529 531 535 537 +1273 94 529 531 535 538 +1274 95 532 531 535 536 +1275 95 532 531 535 537 +1276 95 532 531 535 538 +1277 19 534 533 539 541 +1278 20 534 533 539 540 +1279 21 531 533 539 541 +1280 22 531 533 539 540 +1281 29 543 541 539 533 +1282 30 545 541 539 533 +1283 31 542 541 539 533 +1284 32 543 541 539 540 +1285 33 545 541 539 540 +1286 34 542 541 539 540 +1287 4 545 541 543 544 +1288 5 545 541 543 553 +1289 35 539 541 543 544 +1290 36 539 541 543 553 +1291 8 542 541 543 544 +1292 9 542 541 543 553 +1293 10 543 541 545 549 +1294 11 543 541 545 547 +1295 12 543 541 545 546 +1296 37 539 541 545 549 +1297 38 539 541 545 547 +1298 39 539 541 545 546 +1299 16 542 541 545 549 +1300 17 542 541 545 547 +1301 18 542 541 545 546 +1302 29 99 97 95 80 +1303 30 101 97 95 80 +1304 31 98 97 95 80 +1305 32 99 97 95 96 +1306 33 101 97 95 96 +1307 34 98 97 95 96 +1308 4 101 97 99 100 +1309 5 101 97 99 111 +1310 35 95 97 99 100 +1311 36 95 97 99 111 +1312 8 98 97 99 100 +1313 9 98 97 99 111 +1314 10 99 97 101 103 +1315 10 99 97 101 107 +1316 12 99 97 101 102 +1317 37 95 97 101 103 +1318 37 95 97 101 107 +1319 39 95 97 101 102 +1320 16 98 97 101 103 +1321 16 98 97 101 107 +1322 18 98 97 101 102 +1323 19 100 99 111 113 +1324 20 100 99 111 112 +1325 21 97 99 111 113 +1326 22 97 99 111 112 +1327 88 107 101 103 104 +1328 88 107 101 103 105 +1329 88 107 101 103 106 +1330 24 97 101 103 104 +1331 24 97 101 103 105 +1332 24 97 101 103 106 +1333 25 102 101 103 104 +1334 25 102 101 103 105 +1335 25 102 101 103 106 +1336 88 103 101 107 108 +1337 88 103 101 107 109 +1338 88 103 101 107 110 +1339 24 97 101 107 108 +1340 24 97 101 107 109 +1341 24 97 101 107 110 +1342 25 102 101 107 108 +1343 25 102 101 107 109 +1344 25 102 101 107 110 +1345 19 46 45 51 52 +1346 53 46 45 51 54 +1347 21 43 45 51 52 +1348 54 43 45 51 54 +1349 58 52 51 54 62 +1350 59 52 51 54 55 +1351 59 52 51 54 56 +1352 60 45 51 54 62 +1353 61 45 51 54 55 +1354 61 45 51 54 56 +1355 55 57 52 51 54 +1356 56 59 52 51 54 +1357 57 53 52 51 54 +1358 29 57 52 51 45 +1359 40 59 52 51 45 +1360 31 53 52 51 45 +1361 42 59 52 57 58 +1362 43 59 52 57 65 +1363 35 51 52 57 58 +1364 36 51 52 57 65 +1365 8 53 52 57 58 +1366 9 53 52 57 65 +1367 62 57 52 59 62 +1368 45 57 52 59 60 +1369 45 57 52 59 61 +1370 63 51 52 59 62 +1371 47 51 52 59 60 +1372 47 51 52 59 61 +1373 64 53 52 59 62 +1374 49 53 52 59 60 +1375 49 53 52 59 61 +1376 65 51 54 62 59 +1377 67 55 54 62 59 +1378 68 55 54 62 63 +1379 68 55 54 62 64 +1380 67 56 54 62 59 +1381 68 56 54 62 63 +1382 68 56 54 62 64 +1383 19 58 57 65 67 +1384 20 58 57 65 66 +1385 21 52 57 65 67 +1386 22 52 57 65 66 +1387 69 52 59 62 54 +1388 70 52 59 62 63 +1389 70 52 59 62 64 +1390 67 60 59 62 54 +1391 68 60 59 62 63 +1392 68 60 59 62 64 +1393 67 61 59 62 54 +1394 68 61 59 62 63 +1395 68 61 59 62 64 +1396 66 63 62 54 51 +1397 66 64 62 54 51 +1398 29 69 67 65 57 +1399 40 71 67 65 57 +1400 31 68 67 65 57 +1401 32 69 67 65 66 +1402 41 71 67 65 66 +1403 34 68 67 65 66 +1404 42 71 67 69 70 +1405 43 71 67 69 76 +1406 35 65 67 69 70 +1407 36 65 67 69 76 +1408 8 68 67 69 70 +1409 9 68 67 69 76 +1410 71 69 67 71 74 +1411 45 69 67 71 72 +1412 45 69 67 71 73 +1413 72 65 67 71 74 +1414 47 65 67 71 72 +1415 47 65 67 71 73 +1416 73 68 67 71 74 +1417 49 68 67 71 72 +1418 49 68 67 71 73 +1419 19 70 69 76 78 +1420 20 70 69 76 77 +1421 21 67 69 76 78 +1422 22 67 69 76 77 +1423 74 75 74 71 67 +1424 75 75 74 71 72 +1425 75 75 74 71 73 +1426 29 80 78 76 69 +1427 30 82 78 76 69 +1428 31 79 78 76 69 +1429 32 80 78 76 77 +1430 33 82 78 76 77 +1431 34 79 78 76 77 +1432 4 82 78 80 81 +1433 5 82 78 80 95 +1434 35 76 78 80 81 +1435 36 76 78 80 95 +1436 8 79 78 80 81 +1437 9 79 78 80 95 +1438 10 80 78 82 87 +1439 76 80 78 82 84 +1440 12 80 78 82 83 +1441 37 76 78 82 87 +1442 77 76 78 82 84 +1443 39 76 78 82 83 +1444 16 79 78 82 87 +1445 78 79 78 82 84 +1446 18 79 78 82 83 +1447 19 81 80 95 97 +1448 20 81 80 95 96 +1449 21 78 80 95 97 +1450 22 78 80 95 96 +1451 79 84 82 87 88 +1452 79 84 82 87 89 +1453 79 84 82 87 90 +1454 24 78 82 87 88 +1455 24 78 82 87 89 +1456 24 78 82 87 90 +1457 25 83 82 87 88 +1458 25 83 82 87 89 +1459 25 83 82 87 90 +1460 80 87 82 84 91 +1461 81 87 82 84 85 +1462 81 87 82 84 86 +1463 82 78 82 84 91 +1464 83 78 82 84 85 +1465 83 78 82 84 86 +1466 84 83 82 84 91 +1467 85 83 82 84 85 +1468 85 83 82 84 86 +1469 86 92 91 84 82 +1470 86 93 91 84 82 +1471 86 94 91 84 82 +1472 87 92 91 84 85 +1473 87 93 91 84 85 +1474 87 94 91 84 85 +1475 87 92 91 84 86 +1476 87 93 91 84 86 +1477 87 94 91 84 86 +1478 19 602 601 618 620 +1479 20 602 601 618 619 +1480 21 599 601 618 620 +1481 22 599 601 618 619 +1482 148 632 630 628 622 +1483 40 635 630 628 622 +1484 31 631 630 628 622 +1485 149 632 630 628 629 +1486 41 635 630 628 629 +1487 34 631 630 628 629 +1488 150 635 630 632 633 +1489 150 635 630 632 634 +1490 151 628 630 632 633 +1491 151 628 630 632 634 +1492 152 631 630 632 633 +1493 152 631 630 632 634 +1494 153 632 630 635 638 +1495 154 632 630 635 636 +1496 154 632 630 635 637 +1497 102 628 630 635 638 +1498 47 628 630 635 636 +1499 47 628 630 635 637 +1500 103 631 630 635 638 +1501 49 631 630 635 636 +1502 49 631 630 635 637 +1503 104 639 638 635 630 +1504 105 640 638 635 630 +1505 106 639 638 635 636 +1506 107 640 638 635 636 +1507 106 639 638 635 637 +1508 107 640 638 635 637 +1509 108 639 638 640 641 +1510 108 639 638 640 642 +1511 109 635 638 640 641 +1512 109 635 638 640 642 +1513 29 622 620 618 601 +1514 89 624 620 618 601 +1515 31 621 620 618 601 +1516 32 622 620 618 619 +1517 90 624 620 618 619 +1518 34 621 620 618 619 +1519 91 624 620 622 623 +1520 92 624 620 622 628 +1521 35 618 620 622 623 +1522 36 618 620 622 628 +1523 8 621 620 622 623 +1524 9 621 620 622 628 +1525 93 622 620 624 625 +1526 93 622 620 624 626 +1527 93 622 620 624 627 +1528 94 618 620 624 625 +1529 94 618 620 624 626 +1530 94 618 620 624 627 +1531 95 621 620 624 625 +1532 95 621 620 624 626 +1533 95 621 620 624 627 +1534 19 623 622 628 630 +1535 20 623 622 628 629 +1536 21 620 622 628 630 +1537 22 620 622 628 629 +1538 86 467 466 459 457 +1539 86 468 466 459 457 +1540 86 469 466 459 457 +1541 87 467 466 459 460 +1542 87 468 466 459 460 +1543 87 469 466 459 460 +1544 87 467 466 459 461 +1545 87 468 466 459 461 +1546 87 469 466 459 461 +1547 29 588 586 584 582 +1548 40 590 586 584 582 +1549 31 587 586 584 582 +1550 32 588 586 584 585 +1551 41 590 586 584 585 +1552 34 587 586 584 585 +1553 42 590 586 588 589 +1554 43 590 586 588 597 +1555 35 584 586 588 589 +1556 36 584 586 588 597 +1557 8 587 586 588 589 +1558 9 587 586 588 597 +1559 101 588 586 590 593 +1560 45 588 586 590 591 +1561 45 588 586 590 592 +1562 102 584 586 590 593 +1563 47 584 586 590 591 +1564 47 584 586 590 592 +1565 103 587 586 590 593 +1566 49 587 586 590 591 +1567 49 587 586 590 592 +1568 19 589 588 597 599 +1569 20 589 588 597 598 +1570 21 586 588 597 599 +1571 22 586 588 597 598 +1572 104 594 593 590 586 +1573 147 595 593 590 586 +1574 106 594 593 590 591 +1575 141 595 593 590 591 +1576 106 594 593 590 592 +1577 141 595 593 590 592 +1578 142 594 593 595 596 +1579 143 590 593 595 596 +1580 29 601 599 597 588 +1581 40 603 599 597 588 +1582 31 600 599 597 588 +1583 32 601 599 597 598 +1584 41 603 599 597 598 +1585 34 600 599 597 598 +1586 42 603 599 601 602 +1587 43 603 599 601 618 +1588 35 597 599 601 602 +1589 36 597 599 601 618 +1590 8 600 599 601 602 +1591 9 600 599 601 618 +1592 110 601 599 603 606 +1593 45 601 599 603 604 +1594 45 601 599 603 605 +1595 111 597 599 603 606 +1596 47 597 599 603 604 +1597 47 597 599 603 605 +1598 112 600 599 603 606 +1599 49 600 599 603 604 +1600 49 600 599 603 605 +1601 113 599 603 606 607 +1602 113 599 603 606 609 +1603 114 604 603 606 607 +1604 114 604 603 606 609 +1605 114 605 603 606 607 +1606 114 605 603 606 609 +1607 115 609 606 607 611 +1608 117 603 606 607 611 +1609 115 607 606 609 613 +1610 117 603 606 609 613 +1611 116 608 607 606 609 +1612 118 608 607 606 603 +1613 115 606 607 611 615 +1614 116 608 607 611 615 +1615 119 608 607 611 612 +1616 116 610 609 606 607 +1617 118 610 609 606 603 +1618 115 606 609 613 615 +1619 116 610 609 613 615 +1620 119 610 609 613 614 +1621 116 612 611 607 606 +1622 115 607 611 615 613 +1623 145 612 611 615 616 +1624 116 612 611 615 613 +1625 116 614 613 609 606 +1626 115 609 613 615 611 +1627 145 614 613 615 616 +1628 116 614 613 615 611 +1629 144 616 615 611 607 +1630 144 616 615 613 609 +1631 146 617 616 615 613 +1632 146 617 616 615 611 +1633 19 544 543 553 555 +1634 20 544 543 553 554 +1635 21 541 543 553 555 +1636 22 541 543 553 554 +1637 23 547 545 549 550 +1638 23 547 545 549 551 +1639 23 547 545 549 552 +1640 24 541 545 549 550 +1641 24 541 545 549 551 +1642 24 541 545 549 552 +1643 25 546 545 549 550 +1644 25 546 545 549 551 +1645 25 546 545 549 552 +1646 26 549 545 547 548 +1647 27 541 545 547 548 +1648 28 546 545 547 548 +1649 29 557 555 553 543 +1650 40 559 555 553 543 +1651 31 556 555 553 543 +1652 32 557 555 553 554 +1653 41 559 555 553 554 +1654 34 556 555 553 554 +1655 42 559 555 557 558 +1656 43 559 555 557 563 +1657 35 553 555 557 558 +1658 36 553 555 557 563 +1659 8 556 555 557 558 +1660 9 556 555 557 563 +1661 44 557 555 559 562 +1662 45 557 555 559 560 +1663 45 557 555 559 561 +1664 46 553 555 559 562 +1665 47 553 555 559 560 +1666 47 553 555 559 561 +1667 48 556 555 559 562 +1668 49 556 555 559 560 +1669 49 556 555 559 561 +1670 19 558 557 563 564 +1671 53 558 557 563 566 +1672 21 555 557 563 564 +1673 54 555 557 563 566 +1674 50 555 559 562 40 +1675 51 560 559 562 40 +1676 51 561 559 562 40 +1677 58 564 563 566 574 +1678 59 564 563 566 567 +1679 59 564 563 566 568 +1680 60 557 563 566 574 +1681 61 557 563 566 567 +1682 61 557 563 566 568 +1683 55 569 564 563 566 +1684 56 571 564 563 566 +1685 57 565 564 563 566 +1686 29 569 564 563 557 +1687 40 571 564 563 557 +1688 31 565 564 563 557 +1689 42 571 564 569 570 +1690 43 571 564 569 577 +1691 35 563 564 569 570 +1692 36 563 564 569 577 +1693 8 565 564 569 570 +1694 9 565 564 569 577 +1695 62 569 564 571 574 +1696 45 569 564 571 572 +1697 45 569 564 571 573 +1698 63 563 564 571 574 +1699 47 563 564 571 572 +1700 47 563 564 571 573 +1701 64 565 564 571 574 +1702 49 565 564 571 572 +1703 49 565 564 571 573 +1704 65 563 566 574 571 +1705 67 567 566 574 571 +1706 68 567 566 574 575 +1707 68 567 566 574 576 +1708 67 568 566 574 571 +1709 68 568 566 574 575 +1710 68 568 566 574 576 +1711 125 570 569 577 579 +1712 20 570 569 577 578 +1713 126 564 569 577 579 +1714 22 564 569 577 578 +1715 69 564 571 574 566 +1716 70 564 571 574 575 +1717 70 564 571 574 576 +1718 67 572 571 574 566 +1719 68 572 571 574 575 +1720 68 572 571 574 576 +1721 67 573 571 574 566 +1722 68 573 571 574 575 +1723 68 573 571 574 576 +1724 66 575 574 566 563 +1725 66 576 574 566 563 +1726 127 569 577 579 582 +1727 128 569 577 579 580 +1728 128 569 577 579 581 +1729 129 578 577 579 582 +1730 130 578 577 579 580 +1731 130 578 577 579 581 +1732 131 583 582 579 577 +1733 132 584 582 579 577 +1734 133 583 582 579 580 +1735 134 584 582 579 580 +1736 133 583 582 579 581 +1737 134 584 582 579 581 +1738 19 583 582 584 586 +1739 20 583 582 584 585 +1740 135 579 582 584 586 +1741 136 579 582 584 585 + +Impropers + +1 1 205 207 219 208 +2 2 207 219 221 220 +3 1 221 223 229 224 +4 2 223 229 231 230 +5 2 233 252 254 253 +6 1 254 256 271 257 +7 3 256 271 272 274 +8 1 272 277 285 278 +9 10 277 285 287 286 +10 11 287 290 292 291 +11 2 290 292 294 293 +12 1 231 233 252 234 +13 4 244 245 249 246 +14 5 250 249 245 251 +15 1 294 296 306 297 +16 3 296 306 307 309 +17 2 340 346 348 347 +18 5 247 246 245 248 +19 1 307 312 320 313 +20 2 312 320 322 321 +21 1 322 324 336 325 +22 12 329 332 333 334 +23 2 324 336 338 337 +24 2 148 155 157 156 +25 1 157 159 169 160 +26 6 161 164 166 165 +27 7 167 166 164 168 +28 2 159 169 171 170 +29 2 193 203 205 204 +30 8 405 408 411 409 +31 9 412 411 415 408 +32 9 414 413 409 417 +33 9 416 415 417 411 +34 13 418 417 415 413 +35 2 35 41 43 42 +36 1 113 115 121 116 +37 2 115 121 123 122 +38 1 123 125 144 126 +39 4 136 137 141 138 +40 5 139 138 137 140 +41 5 142 141 137 143 +42 2 125 144 146 145 +43 1 146 148 155 149 +44 1 171 173 189 174 +45 8 175 178 181 179 +46 9 180 179 178 183 +47 9 182 181 185 178 +48 9 184 183 179 187 +49 9 188 187 183 185 +50 2 173 189 191 190 +51 1 191 193 203 194 +52 6 195 198 200 199 +53 7 201 200 198 202 +54 1 338 340 346 341 +55 1 348 350 365 351 +56 2 350 365 367 366 +57 1 367 369 375 370 +58 1 377 379 385 380 +59 2 379 385 387 386 +60 1 387 389 399 390 +61 2 389 399 401 400 +62 1 401 403 420 404 +63 9 410 409 408 413 +64 2 403 420 422 421 +65 1 422 424 434 425 +66 10 424 434 436 435 +67 1 19 21 31 22 +68 2 21 31 33 32 +69 1 33 35 41 36 +70 9 186 185 187 181 +71 2 369 375 377 376 +72 11 436 439 441 440 +73 2 439 441 443 442 +74 1 443 445 451 446 +75 2 445 451 453 452 +76 1 453 455 470 456 +77 2 455 470 472 471 +78 1 472 474 489 475 +79 2 474 489 491 490 +80 1 5 7 17 8 +81 2 7 17 19 18 +82 1 491 493 508 494 +83 3 493 508 509 511 +84 1 509 514 522 515 +85 10 514 522 524 523 +86 11 524 527 529 528 +87 2 527 529 531 530 +88 1 531 533 539 534 +89 2 533 539 541 540 +90 1 97 99 111 100 +91 1 43 45 51 46 +92 3 45 51 52 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/ethane-class1.data b/tools/msi2lmp/test/reference/ethane-class1.data new file mode 100644 index 0000000000..461dcd98c8 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class1.data @@ -0,0 +1,89 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + +Pair Coeffs + + 1 0.1599999990 3.4745050026 + 2 0.0380000011 2.4499714540 + +Bond Coeffs + + 1 322.7158 1.5260 + 2 340.6175 1.1050 + +Angle Coeffs + + 1 44.4000 110.0000 + 2 39.5000 106.4000 + +Dihedral Coeffs + + 1 0.1581 1 3 + +Atoms + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 + +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..8ed9fa4d49 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class1.data2 @@ -0,0 +1,97 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 25 + +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 + +1 0.16 3.47451 +2 0.038 2.44997 + +Bond Coeffs + +1 322.716 1.526 +2 340.618 1.105 + +Angle Coeffs + +1 44.4 110 +2 39.5 106.4 + +Dihedral Coeffs + +1 0.1581 1 3 + +Atoms + +1 1 1 -8.0000000000000002e-02 4.4522764990937773e+00 5.1487511046615282e+00 -5.0006449916203035e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9768273805528676e+00 5.0795969349105308e+00 -4.9996784038318287e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.0937152091648477e+00 6.0615200249591963e+00 -5.5098793516651270e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0127917543504497e+00 4.2791840939081052e+00 -5.5219544098688100e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0519012676248316e+00 5.1599472846238843e+00 -3.9708004333084199e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4162840127964751e+00 5.9516990352467829e+00 -4.4826061356609284e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3354866010086379e+00 4.1693216707285279e+00 -4.4860915956817538e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3770772754081166e+00 5.0634198509614441e+00 -6.0295046783628319e+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..4696b7a177 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2a.data @@ -0,0 +1,141 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + +Pair Coeffs + + 1 0.0620000000 3.8540000000 + 2 0.0230000000 2.8780000000 + +Bond Coeffs + + 1 1.5300 299.6700 -501.7700 679.8100 + 2 1.1010 345.0000 -691.8900 844.6000 + +Angle Coeffs + + 1 110.7700 41.4530 -10.6040 5.1290 + 2 107.6600 39.6410 -12.9210 -2.4318 + +Dihedral Coeffs + + 1 -0.1432 0.0000 0.0617 0.0000 -0.1530 0.0000 + +Improper Coeffs + + 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 + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 + +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..c5e77c353a --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2a.data2 @@ -0,0 +1,150 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 16 + +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 + +1 0.062 3.854 +2 0.023 2.878 + +Bond Coeffs + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 + +Angle Coeffs + +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 + +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 + +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 + +1 1 1 -8.0000000000000002e-02 4.4538690479219207e+00 5.1486853324416773e+00 -5.0006672124371478e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9752252585627916e+00 5.0798075655744439e+00 -4.9995377368292795e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.1027087891522536e+00 6.0611385178808801e+00 -5.5071158857325999e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0225279676710901e+00 4.2809595114650092e+00 -5.5235413488099159e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0609984589629926e+00 5.1568927206205277e+00 -3.9720889303942837e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4073305379766117e+00 5.9523193083814361e+00 -4.4853357079578036e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3263399259076571e+00 4.1720844297716164e+00 -4.4846057827102177e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3673600138446842e+00 5.0615526138644080e+00 -6.0282673951287471e+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..a7ea41ff0e --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2b.data @@ -0,0 +1,141 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + +Pair Coeffs + + 1 0.0540000000 4.0100000000 + 2 0.0200000000 2.9950000000 + +Bond Coeffs + + 1 1.5300 299.6700 -501.7700 679.8100 + 2 1.1010 345.0000 -691.8900 844.6000 + +Angle Coeffs + + 1 110.7700 41.4530 -10.6040 5.1290 + 2 107.6600 39.6410 -12.9210 -2.4318 + +Dihedral Coeffs + + 1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 + +Improper Coeffs + + 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 + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 + +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..f25b282ed4 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2b.data2 @@ -0,0 +1,150 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 16 + +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 + +1 0.054 4.01 +2 0.02 2.995 + +Bond Coeffs + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 + +Angle Coeffs + +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 + +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 + +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 + +1 1 1 -8.0000000000000002e-02 4.4539067675324455e+00 5.1486986318902179e+00 -5.0006830135109768e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9751600079721632e+00 5.0797955572187083e+00 -4.9995540141910881e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.1033596012021949e+00 6.0613345155354175e+00 -5.5072937752799866e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0231659653053988e+00 4.2806983991406238e+00 -5.5236463558028897e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0617348419454453e+00 5.1569019898534618e+00 -3.9718024714525497e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4066557479964903e+00 5.9525258920315016e+00 -4.4851777744839287e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3256343483059201e+00 4.1718757701514066e+00 -4.4844774576947133e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3667427197399409e+00 5.0616092441786620e+00 -6.0285251375838698e+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..33cf687b1f --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data @@ -0,0 +1,89 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + +Pair Coeffs + + 1 0.0659999660 3.5000001502 + 2 0.0300002576 2.4999982005 + +Bond Coeffs + + 1 268.0000 1.5290 + 2 340.0000 1.0900 + +Angle Coeffs + + 1 37.5000 110.7000 + 2 33.0000 107.8000 + +Dihedral Coeffs + + 1 0.0000 0.0000 0.3180 0.0000 + +Atoms + + 1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1 + 2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0 + 3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1 + 4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1 + 5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0 + 6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0 + 7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0 + 8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1 + +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..51ac8544aa --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 @@ -0,0 +1,97 @@ +LAMMPS data file via write_data, version 14 Aug 2013-ICMS, timestep = 38 + +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 + +1 0.066 3.5 +2 0.0300003 2.5 + +Bond Coeffs + +1 268 1.529 +2 340 1.09 + +Angle Coeffs + +1 37.5 110.7 +2 33 107.8 + +Dihedral Coeffs + +1 0 0 0.318 0 + +Atoms + +1 1 1 -1.7999999999999999e-01 4.4513654787991950e+00 -4.8452952225235171e+00 4.9978618185413897e+00 0 1 -1 +2 1 1 -1.7999999999999999e-01 -4.0223413274230113e+00 -4.9265327783543249e+00 -4.9984426635205530e+00 1 1 0 +3 1 2 5.9999999999999998e-02 4.1118234494897825e+00 -3.9519955907798003e+00 4.4733619774254318e+00 0 1 -1 +4 1 2 5.9999999999999998e-02 4.0174988470475572e+00 4.2860576171223572e+00 4.5022469929383719e+00 0 0 -1 +5 1 2 5.9999999999999998e-02 4.0630111196035328e+00 -4.8077899330369602e+00 -3.9842586979365473e+00 0 1 0 +6 1 2 5.9999999999999998e-02 -3.5902683367048773e+00 -4.0732209849776302e+00 -4.4754195169139814e+00 1 1 0 +7 1 2 5.9999999999999998e-02 -3.6834327143496224e+00 4.1648625434843920e+00 -4.5005239377702599e+00 1 0 0 +8 1 2 5.9999999999999998e-02 -3.6312965164625557e+00 -4.9326456509345169e+00 3.9840140272361455e+00 1 1 -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..8bed626c77 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class1.data @@ -0,0 +1,55 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 15.999400 + 3 1.007970 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1520725945 3.1506561105 + 3 0.0000000000 0.0000000000 + +Bond Coeffs + + 1 398.7500 0.7461 + 2 540.6336 0.9570 + +Angle Coeffs + + 1 50.0000 104.5200 + +Atoms + + 1 1 1 0.000000 4.600000000 5.000000000 2.500000000 + 2 1 1 0.000000 5.400000000 5.000000000 2.500000000 + 3 2 2 -0.834000 5.000000000 5.000000000 7.500000000 + 4 2 3 0.417000 4.000000000 5.000000000 7.500000000 + 5 2 3 0.417000 5.000000000 4.000000000 7.500000000 + +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..8ed4eb089b --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class1.data2 @@ -0,0 +1,59 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 19 + +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 + +1 0.038 2.44997 +2 0.152073 3.15066 +3 0 0 + +Bond Coeffs + +1 398.75 0.7461 +2 540.634 0.957 + +Angle Coeffs + +1 50 104.52 + +Atoms + +1 1 1 0.0000000000000000e+00 4.6277675306507575e+00 4.9999986371834391e+00 2.5000000000000000e+00 0 0 0 +2 1 1 0.0000000000000000e+00 5.3722298760660010e+00 4.9999986512903849e+00 2.5000000000000000e+00 0 0 0 +3 2 2 -8.3399999999999996e-01 4.9248756348400917e+00 4.9248756919813266e+00 7.5000000000000000e+00 0 0 0 +4 2 3 4.1699999999999998e-01 3.9757012788791712e+00 5.0994256861724345e+00 7.5000000000000000e+00 0 0 0 +5 2 3 4.1699999999999998e-01 5.0994256795639785e+00 3.9757013333724149e+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..354761764d --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class2b.data @@ -0,0 +1,63 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + 3 1.007970 + +Pair Coeffs + + 1 0.2740000000 3.6080000000 + 2 0.0130000000 1.0980000000 + 3 0.0200000000 2.9950000000 + +Bond Coeffs + + 1 0.9700 563.2800 -1428.2200 1902.1200 + 2 0.7414 414.0000 0.0000 0.0000 + +Angle Coeffs + + 1 103.7000 49.8400 -11.6000 -8.0000 + +BondBond Coeffs + + 1 -9.5000 0.9700 0.9700 + +BondAngle Coeffs + + 1 22.3500 22.3500 0.9700 0.9700 + +Atoms + + 1 2 1 -0.834000 5.000000000 5.000000000 2.500000000 + 2 2 2 0.417000 4.000000000 5.000000000 2.500000000 + 3 2 2 0.417000 5.000000000 4.000000000 2.500000000 + 4 1 3 0.000000 4.600000000 5.000000000 7.500000000 + 5 1 3 0.000000 5.400000000 5.000000000 7.500000000 + +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..1e39974554 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 @@ -0,0 +1,67 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 15 + +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 + +1 0.274 3.608 +2 0.013 1.098 +3 0.02 2.995 + +Bond Coeffs + +1 0.97 563.28 -1428.22 1902.12 +2 0.7414 414 0 0 + +Angle Coeffs + +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 + +1 2 1 -8.3399999999999996e-01 4.9326604874206312e+00 4.9326605407695370e+00 2.5000000000000000e+00 0 0 0 +2 2 2 4.1699999999999998e-01 3.9718089676777457e+00 5.0955333693623475e+00 2.5000000000000000e+00 0 0 0 +3 2 2 4.1699999999999998e-01 5.0955333627272008e+00 3.9718090160698245e+00 2.5000000000000000e+00 0 0 0 +4 1 3 0.0000000000000000e+00 4.6314953143112261e+00 4.9999985334767372e+00 7.5000000000000000e+00 0 0 0 +5 1 3 0.0000000000000000e+00 5.3685018678631966e+00 4.9999985403215526e+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/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..d092c6e7f0 --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class1.data @@ -0,0 +1,185 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 12.011150 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1479999981 3.6170487995 + +Bond Coeffs + + 1 363.4164 1.0800 + 2 480.0000 1.3400 + +Angle Coeffs + + 1 37.0000 120.0000 + 2 90.0000 120.0000 + +Dihedral Coeffs + + 1 3.0000 -1 2 + 2 3.0000 -1 2 + 3 3.0000 -1 2 + +Improper Coeffs + + 1 0.3700 -1 2 + 2 0.3700 -1 2 + +Atoms + + 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 + 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 + 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 + 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 + 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 + 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 + 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 + 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 + 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 + 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 + 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 + 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 + 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 + 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 + 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 + 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 + 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 + 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 + +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 2 7 6 + 8 1 10 7 2 3 + 9 3 2 3 4 5 + 10 1 9 4 3 2 + 11 1 8 3 4 5 + 12 2 8 3 4 9 + 13 3 3 4 5 6 + 14 3 3 4 5 11 + 15 1 9 4 5 6 + 16 1 9 4 5 11 + 17 3 4 5 6 7 + 18 3 4 5 6 14 + 19 3 11 5 6 7 + 20 3 11 5 6 14 + 21 3 4 5 11 12 + 22 1 15 11 5 4 + 23 3 6 5 11 12 + 24 1 15 11 5 6 + 25 3 5 6 7 2 + 26 1 10 7 6 5 + 27 3 14 6 7 2 + 28 1 10 7 6 14 + 29 3 5 6 14 13 + 30 1 18 14 6 5 + 31 3 7 6 14 13 + 32 1 18 14 6 7 + 33 3 5 11 12 13 + 34 1 16 12 11 5 + 35 1 15 11 12 13 + 36 2 15 11 12 16 + 37 3 11 12 13 14 + 38 1 17 13 12 11 + 39 1 16 12 13 14 + 40 2 16 12 13 17 + 41 3 12 13 14 6 + 42 1 18 14 13 12 + 43 1 17 13 14 6 + 44 2 17 13 14 18 + +Impropers + + 1 1 1 2 3 7 + 2 1 8 3 4 2 + 3 1 9 4 5 3 + 4 2 4 5 6 11 + 5 2 5 6 7 14 + 6 1 10 7 6 2 + 7 1 15 11 12 5 + 8 1 16 12 13 11 + 9 1 17 13 14 12 + 10 1 18 14 13 6 + diff --git a/tools/msi2lmp/test/reference/naphthalene-class1.data2 b/tools/msi2lmp/test/reference/naphthalene-class1.data2 new file mode 100644 index 0000000000..db7f0dcaa0 --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class1.data2 @@ -0,0 +1,204 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 17 + +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 + +1 0.038 2.44997 +2 0.148 3.61705 + +Bond Coeffs + +1 363.416 1.08 +2 480 1.34 + +Angle Coeffs + +1 37 120 +2 90 120 + +Dihedral Coeffs + +1 3 -1 2 +2 3 -1 2 +3 3 -1 2 + +Improper Coeffs + +1 0.37 -1 2 +2 0.37 -1 2 + +Atoms + +18 1 1 1.3100000000000001e-01 9.9518992667931645e+00 -1.2761485317871976e+01 -1.0009396158494742e+01 0 0 0 +12 1 2 -1.2700000000000000e-01 1.2432124884514156e+01 -1.0613517299944892e+01 -1.0014557333011032e+01 0 0 0 +13 1 2 -1.2700000000000000e-01 1.1783664777969088e+01 -1.1780920737973934e+01 -1.0014798142636689e+01 0 0 0 +14 1 2 -1.1799999999999999e-01 1.0440013319732230e+01 -1.1796142776004201e+01 -1.0009420601384218e+01 0 0 0 +16 1 1 1.3100000000000001e-01 1.3518180554959228e+01 -1.0604263838018225e+01 -1.0018345050821811e+01 0 0 0 +17 1 1 1.3300000000000001e-01 1.2348847154725638e+01 -1.2708508007081242e+01 -1.0019305674948626e+01 0 0 0 +11 1 2 -1.1899999999999999e-01 1.1735400319642199e+01 -9.4648345380008436e+00 -1.0009801988852585e+01 0 0 0 +15 1 1 1.3200000000000001e-01 1.2294507383851768e+01 -8.5388842944952010e+00 -1.0009829777585129e+01 0 0 0 +6 1 2 -3.5999999999999997e-02 9.7393159458950187e+00 -1.0647487198811342e+01 -1.0005343827521550e+01 0 0 0 +7 1 2 -1.1700000000000001e-01 8.3933848874618899e+00 -1.0657914467383833e+01 -1.0001782372533974e+01 0 0 0 +10 1 1 1.3200000000000001e-01 7.8333892657585862e+00 -1.1583673558719568e+01 -1.0000981401639201e+01 0 0 0 +1 1 1 1.3200000000000001e-01 6.6114784497003170e+00 -9.5147131957135063e+00 -9.9991427973173757e+00 0 0 0 +2 1 2 -1.2800000000000000e-01 7.6972342809665868e+00 -9.5083891819397444e+00 -1.0000034420611792e+01 0 0 0 +3 1 2 -1.2700000000000000e-01 8.3456430140411459e+00 -8.3416460083684214e+00 -9.9996373265978509e+00 0 0 0 +4 1 2 -1.1700000000000001e-01 9.6896466496552751e+00 -8.3273310429436549e+00 -1.0002354631324117e+01 0 0 0 +8 1 1 1.3100000000000001e-01 7.7783871080043729e+00 -7.4158054548473915e+00 -9.9973073251641544e+00 0 0 0 +5 1 2 -3.6999999999999998e-02 1.0389920385019801e+01 -9.4760569220691035e+00 -1.0005718657587929e+01 0 0 0 +9 1 1 1.3300000000000001e-01 1.0181012351309539e+01 -7.3630761598129135e+00 -1.0002562511967234e+01 0 0 0 + +Velocities + +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 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 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +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 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 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 +18 3 14 6 7 2 +19 3 5 6 14 13 +20 3 7 6 14 13 +21 1 10 7 2 3 +22 1 10 7 6 5 +23 1 10 7 6 14 +24 1 1 2 3 4 +25 2 1 2 3 8 +26 3 7 2 3 4 +27 1 1 2 7 6 +28 2 1 2 7 10 +29 3 3 2 7 6 +30 1 8 3 2 7 +31 3 2 3 4 5 +32 1 8 3 4 5 +33 2 8 3 4 9 +34 1 9 4 3 2 +35 3 3 4 5 6 +36 3 3 4 5 11 +37 1 9 4 5 6 +38 1 9 4 5 11 +39 3 4 5 6 7 +40 3 4 5 6 14 +41 3 11 5 6 7 +42 3 11 5 6 14 +43 3 4 5 11 12 +44 3 6 5 11 12 + +Impropers + +1 1 16 12 13 11 +2 1 17 13 14 12 +3 1 18 14 13 6 +4 1 15 11 12 5 +5 2 5 6 7 14 +6 1 10 7 6 2 +7 1 1 2 3 7 +8 1 8 3 4 2 +9 1 9 4 5 3 +10 2 4 5 6 11 diff --git a/tools/msi2lmp/test/reference/naphthalene-class2a.data b/tools/msi2lmp/test/reference/naphthalene-class2a.data new file mode 100644 index 0000000000..743feab2da --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class2a.data @@ -0,0 +1,230 @@ +LAMMPS data file from msi2lmp v3.8 for naphthalene-class2a + + 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 + 2 12.011150 + +Pair Coeffs + + 1 0.0230000000 2.8780000000 + 2 0.0680000000 3.9150000000 + +Bond Coeffs + + 1 1.0982 372.8251 -803.4526 894.3173 + 2 1.4170 470.8361 -627.6179 1327.6345 + +Angle Coeffs + + 1 117.9400 35.1558 -12.4682 0.0000 + 2 118.9000 61.0226 -34.9931 0.0000 + +Dihedral Coeffs + + 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000 + 3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000 + +Improper Coeffs + + 1 4.8912 0.0000 + 2 7.1794 0.0000 + +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 + + 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 + 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 + 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 + 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 + 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 + 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 + 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 + 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 + 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 + 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 + 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 + 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 + 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 + 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 + 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 + 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 + 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 + 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 + +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 2 7 6 + 8 1 10 7 2 3 + 9 3 2 3 4 5 + 10 1 9 4 3 2 + 11 1 8 3 4 5 + 12 2 8 3 4 9 + 13 3 3 4 5 6 + 14 3 3 4 5 11 + 15 1 9 4 5 6 + 16 1 9 4 5 11 + 17 3 4 5 6 7 + 18 3 4 5 6 14 + 19 3 11 5 6 7 + 20 3 11 5 6 14 + 21 3 4 5 11 12 + 22 1 15 11 5 4 + 23 3 6 5 11 12 + 24 1 15 11 5 6 + 25 3 5 6 7 2 + 26 1 10 7 6 5 + 27 3 14 6 7 2 + 28 1 10 7 6 14 + 29 3 5 6 14 13 + 30 1 18 14 6 5 + 31 3 7 6 14 13 + 32 1 18 14 6 7 + 33 3 5 11 12 13 + 34 1 16 12 11 5 + 35 1 15 11 12 13 + 36 2 15 11 12 16 + 37 3 11 12 13 14 + 38 1 17 13 12 11 + 39 1 16 12 13 14 + 40 2 16 12 13 17 + 41 3 12 13 14 6 + 42 1 18 14 13 12 + 43 1 17 13 14 6 + 44 2 17 13 14 18 + +Impropers + + 1 1 1 2 3 7 + 2 1 8 3 4 2 + 3 1 9 4 5 3 + 4 2 4 5 6 11 + 5 2 5 6 7 14 + 6 1 10 7 6 2 + 7 1 15 11 12 5 + 8 1 16 12 13 11 + 9 1 17 13 14 12 + 10 1 18 14 13 6 + diff --git a/tools/msi2lmp/test/reference/naphthalene-class2a.data2 b/tools/msi2lmp/test/reference/naphthalene-class2a.data2 new file mode 100644 index 0000000000..eda5767cda --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class2a.data2 @@ -0,0 +1,249 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 98 + +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 + +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 117.94 117.94 +3 0 118.9 118.9 + +EndBondTorsion Coeffs + +1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 +2 0 -0.689 0 0 -0.689 0 1.0982 1.0982 +3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 + +MiddleBondTorsion Coeffs + +1 0 -1.1521 0 1.417 +2 0 4.8228 0 1.417 +3 27.5989 -2.312 0 1.417 + +BondBond13 Coeffs + +1 0 1.0982 1.417 +2 0 1.0982 1.0982 +3 0 1.417 1.417 + +AngleTorsion Coeffs + +1 0 2.7147 0 0 2.5014 0 117.94 118.9 +2 0 2.4501 0 0 2.4501 0 117.94 117.94 +3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 + +Improper Coeffs + +1 4.8912 0 +2 7.1794 0 + +AngleAngle Coeffs + +1 0 0 0 117.94 118.9 117.94 +2 0 0 0 118.9 118.9 118.9 + +Atoms + +18 1 1 1.3100000000000001e-01 9.9487022180093980e+00 -1.2849748427559264e+01 -1.0010504003439099e+01 0 0 0 +12 1 2 -1.2700000000000000e-01 1.2520846915774049e+01 -1.0625663688248771e+01 -1.0014405328689238e+01 0 0 0 +13 1 2 -1.2700000000000000e-01 1.1844212199281994e+01 -1.1845657354371886e+01 -1.0014332993692367e+01 0 0 0 +14 1 2 -1.1799999999999999e-01 1.0466674070419641e+01 -1.1880556083935771e+01 -1.0010504764596092e+01 0 0 0 +16 1 1 1.3100000000000001e-01 1.3620065660176959e+01 -1.0612563463208044e+01 -1.0017478920420221e+01 0 0 0 +17 1 1 1.3300000000000001e-01 1.2415023730220357e+01 -1.2785120859817384e+01 -1.0017350089339878e+01 0 0 0 +11 1 2 -1.1899999999999999e-01 1.1820841728823794e+01 -9.4387138057719042e+00 -1.0010673683794284e+01 0 0 0 +15 1 1 1.3200000000000001e-01 1.2368664766714549e+01 -8.4859993762855694e+00 -1.0010776846738001e+01 0 0 0 +6 1 2 -3.5999999999999997e-02 9.7188884743895176e+00 -1.0684840165818599e+01 -1.0006621898698230e+01 0 0 0 +7 1 2 -1.1700000000000001e-01 8.3085309527568967e+00 -1.0684019031377654e+01 -1.0002672283171174e+01 0 0 0 +10 1 1 1.3200000000000001e-01 7.7608354162349773e+00 -1.1636802955256535e+01 -1.0002528299096834e+01 0 0 0 +1 1 1 1.3200000000000001e-01 6.5092989587008319e+00 -9.5102878026956912e+00 -9.9959836665163273e+00 0 0 0 +2 1 2 -1.2800000000000000e-01 7.6084966163994165e+00 -9.4970881586449742e+00 -9.9989873022282900e+00 0 0 0 +3 1 2 -1.2700000000000000e-01 8.2850906951385568e+00 -8.2770972469694417e+00 -9.9990415885428927e+00 0 0 0 +4 1 2 -1.1700000000000001e-01 9.6626270967053642e+00 -8.2421245290551415e+00 -1.0002857817871146e+01 0 0 0 +8 1 1 1.3100000000000001e-01 7.7142569824132652e+00 -7.3376784990217265e+00 -9.9960149279341213e+00 0 0 0 +5 1 2 -3.6999999999999998e-02 1.0410468476134197e+01 -9.4378162933090248e+00 -1.0006707916831116e+01 0 0 0 +9 1 1 1.3300000000000001e-01 1.0180525041706254e+01 -7.2728722586526144e+00 -1.0002877668400698e+01 0 0 0 + +Velocities + +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 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 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +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 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 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 +18 3 14 6 7 2 +19 3 5 6 14 13 +20 3 7 6 14 13 +21 1 10 7 2 3 +22 1 10 7 6 5 +23 1 10 7 6 14 +24 1 1 2 3 4 +25 2 1 2 3 8 +26 3 7 2 3 4 +27 1 1 2 7 6 +28 2 1 2 7 10 +29 3 3 2 7 6 +30 1 8 3 2 7 +31 3 2 3 4 5 +32 1 8 3 4 5 +33 2 8 3 4 9 +34 1 9 4 3 2 +35 3 3 4 5 6 +36 3 3 4 5 11 +37 1 9 4 5 6 +38 1 9 4 5 11 +39 3 4 5 6 7 +40 3 4 5 6 14 +41 3 11 5 6 7 +42 3 11 5 6 14 +43 3 4 5 11 12 +44 3 6 5 11 12 + +Impropers + +1 1 16 12 13 11 +2 1 17 13 14 12 +3 1 18 14 13 6 +4 1 15 11 12 5 +5 2 5 6 7 14 +6 1 10 7 6 2 +7 1 1 2 3 7 +8 1 8 3 4 2 +9 1 9 4 5 3 +10 2 4 5 6 11 diff --git a/tools/msi2lmp/test/reference/naphthalene-class2b.data b/tools/msi2lmp/test/reference/naphthalene-class2b.data new file mode 100644 index 0000000000..27eb295144 --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class2b.data @@ -0,0 +1,230 @@ +LAMMPS data file from msi2lmp v3.8 for naphthalene-class2b + + 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 + 2 12.011150 + +Pair Coeffs + + 1 0.0200000000 2.9950000000 + 2 0.0640000000 4.0100000000 + +Bond Coeffs + + 1 1.0982 372.8251 -803.4526 894.3173 + 2 1.4170 470.8361 -627.6179 1327.6345 + +Angle Coeffs + + 1 117.9400 35.1558 -12.4682 0.0000 + 2 118.9000 61.0226 -34.9931 0.0000 + +Dihedral Coeffs + + 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 + 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 + +Improper Coeffs + + 1 4.8912 0.0000 + 2 7.1794 0.0000 + +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 -6.2741 1.0982 1.4170 + 2 -1.7077 1.0982 1.0982 + 3 53.0000 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 + + 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 + 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 + 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 + 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 + 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 + 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 + 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 + 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 + 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 + 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 + 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 + 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 + 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 + 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 + 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 + 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 + 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 + 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 + +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 2 7 6 + 8 1 10 7 2 3 + 9 3 2 3 4 5 + 10 1 9 4 3 2 + 11 1 8 3 4 5 + 12 2 8 3 4 9 + 13 3 3 4 5 6 + 14 3 3 4 5 11 + 15 1 9 4 5 6 + 16 1 9 4 5 11 + 17 3 4 5 6 7 + 18 3 4 5 6 14 + 19 3 11 5 6 7 + 20 3 11 5 6 14 + 21 3 4 5 11 12 + 22 1 15 11 5 4 + 23 3 6 5 11 12 + 24 1 15 11 5 6 + 25 3 5 6 7 2 + 26 1 10 7 6 5 + 27 3 14 6 7 2 + 28 1 10 7 6 14 + 29 3 5 6 14 13 + 30 1 18 14 6 5 + 31 3 7 6 14 13 + 32 1 18 14 6 7 + 33 3 5 11 12 13 + 34 1 16 12 11 5 + 35 1 15 11 12 13 + 36 2 15 11 12 16 + 37 3 11 12 13 14 + 38 1 17 13 12 11 + 39 1 16 12 13 14 + 40 2 16 12 13 17 + 41 3 12 13 14 6 + 42 1 18 14 13 12 + 43 1 17 13 14 6 + 44 2 17 13 14 18 + +Impropers + + 1 1 1 2 3 7 + 2 1 8 3 4 2 + 3 1 9 4 5 3 + 4 2 4 5 6 11 + 5 2 5 6 7 14 + 6 1 10 7 6 2 + 7 1 15 11 12 5 + 8 1 16 12 13 11 + 9 1 17 13 14 12 + 10 1 18 14 13 6 + diff --git a/tools/msi2lmp/test/reference/naphthalene-class2b.data2 b/tools/msi2lmp/test/reference/naphthalene-class2b.data2 new file mode 100644 index 0000000000..65a873b360 --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class2b.data2 @@ -0,0 +1,249 @@ +LAMMPS data file via write_data, version 8 Jul 2013-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 + +1 0.02 2.995 +2 0.064 4.01 + +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 1.8769 0 0 0 +3 8.3667 0 1.1932 0 0 0 + +AngleAngleTorsion Coeffs + +1 -4.8141 117.94 118.9 +2 0.3598 117.94 117.94 +3 0 118.9 118.9 + +EndBondTorsion Coeffs + +1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 +2 0 -0.689 0 0 -0.689 0 1.0982 1.0982 +3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 + +MiddleBondTorsion Coeffs + +1 0 -1.1521 0 1.417 +2 0 4.8228 0 1.417 +3 27.5989 -2.312 0 1.417 + +BondBond13 Coeffs + +1 -6.2741 1.0982 1.417 +2 -1.7077 1.0982 1.0982 +3 53 1.417 1.417 + +AngleTorsion Coeffs + +1 0 2.7147 0 0 2.5014 0 117.94 118.9 +2 0 2.4501 0 0 2.4501 0 117.94 117.94 +3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 + +Improper Coeffs + +1 4.8912 0 +2 7.1794 0 + +AngleAngle Coeffs + +1 0 0 0 117.94 118.9 117.94 +2 0 0 0 118.9 118.9 118.9 + +Atoms + +18 1 1 1.3100000000000001e-01 9.9574933500837552e+00 -1.2855699261043650e+01 -1.0010658786050385e+01 0 0 0 +12 1 2 -1.2700000000000000e-01 1.2524586845863034e+01 -1.0622647511061919e+01 -1.0014483203464335e+01 0 0 0 +13 1 2 -1.2700000000000000e-01 1.1849932737594386e+01 -1.1844167343288936e+01 -1.0014267665701867e+01 0 0 0 +14 1 2 -1.1799999999999999e-01 1.0471451507149483e+01 -1.1884407924875557e+01 -1.0010554079859771e+01 0 0 0 +16 1 1 1.3100000000000001e-01 1.3623482573544599e+01 -1.0608627536035261e+01 -1.0017740023047612e+01 0 0 0 +17 1 1 1.3300000000000001e-01 1.2423173328253526e+01 -1.2781722106755247e+01 -1.0017107748036224e+01 0 0 0 +11 1 2 -1.1899999999999999e-01 1.1824463220633394e+01 -9.4345084088686573e+00 -1.0010664918717946e+01 0 0 0 +15 1 1 1.3200000000000001e-01 1.2372743811475528e+01 -8.4821764708921972e+00 -1.0010895146272851e+01 0 0 0 +6 1 2 -3.5999999999999997e-02 9.7180998909191985e+00 -1.0688871061339180e+01 -1.0006679589837779e+01 0 0 0 +7 1 2 -1.1700000000000001e-01 8.3049093862054022e+00 -1.0688245548842010e+01 -1.0002814635233518e+01 0 0 0 +10 1 1 1.3200000000000001e-01 7.7566583883096998e+00 -1.1640610689150668e+01 -1.0003011751003802e+01 0 0 0 +1 1 1 1.3200000000000001e-01 6.5058583566337349e+00 -9.5142175698508122e+00 -9.9953964772318820e+00 0 0 0 +2 1 2 -1.2800000000000000e-01 7.6047500200526397e+00 -9.5001455226263101e+00 -9.9988299818478321e+00 0 0 0 +3 1 2 -1.2700000000000000e-01 8.2793587870115335e+00 -8.2786179012594605e+00 -9.9990352928606985e+00 0 0 0 +4 1 2 -1.1700000000000001e-01 9.6578358406722238e+00 -8.2382733217090838e+00 -1.0002647388843705e+01 0 0 0 +8 1 1 1.3100000000000001e-01 7.7062317152147077e+00 -7.3409401955285567e+00 -9.9963864594727561e+00 0 0 0 +5 1 2 -3.6999999999999998e-02 1.0411287420975295e+01 -9.4337768116873821e+00 -1.0006612536314821e+01 0 0 0 +9 1 1 1.3300000000000001e-01 1.0171732819407845e+01 -7.2669948151851038e+00 -1.0002534316202265e+01 0 0 0 + +Velocities + +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 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 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +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 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 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 +18 3 14 6 7 2 +19 3 5 6 14 13 +20 3 7 6 14 13 +21 1 10 7 2 3 +22 1 10 7 6 5 +23 1 10 7 6 14 +24 1 1 2 3 4 +25 2 1 2 3 8 +26 3 7 2 3 4 +27 1 1 2 7 6 +28 2 1 2 7 10 +29 3 3 2 7 6 +30 1 8 3 2 7 +31 3 2 3 4 5 +32 1 8 3 4 5 +33 2 8 3 4 9 +34 1 9 4 3 2 +35 3 3 4 5 6 +36 3 3 4 5 11 +37 1 9 4 5 6 +38 1 9 4 5 11 +39 3 4 5 6 7 +40 3 4 5 6 14 +41 3 11 5 6 7 +42 3 11 5 6 14 +43 3 4 5 11 12 +44 3 6 5 11 12 + +Impropers + +1 1 16 12 13 11 +2 1 17 13 14 12 +3 1 18 14 13 6 +4 1 15 11 12 5 +5 2 5 6 7 14 +6 1 10 7 6 2 +7 1 1 2 3 7 +8 1 8 3 4 2 +9 1 9 4 5 3 +10 2 4 5 6 11 diff --git a/tools/msi2lmp/test/reference/nylon-class1.data b/tools/msi2lmp/test/reference/nylon-class1.data new file mode 100644 index 0000000000..96ebc38f30 --- /dev/null +++ b/tools/msi2lmp/test/reference/nylon-class1.data @@ -0,0 +1,898 @@ +LAMMPS data file from msi2lmp v3.8 for nylon-class1 + + 117 atoms + 116 bonds + 219 angles + 311 dihedrals + 11 impropers + + 8 atom types + 10 bond types + 19 angle types + 25 dihedral types + 3 improper types + + -2.585999966 12.220000267 xlo xhi + 2.598999977 22.969999313 ylo yhi + -2.345999956 36.015998840 zlo zhi + +Masses + + 1 12.011150 + 2 14.006700 + 3 12.011150 + 4 15.999400 + 5 1.007970 + 6 1.007970 + 7 15.999400 + 8 14.006700 + +Pair Coeffs + + 1 0.0389999952 3.8754094636 + 2 0.1669999743 3.5012320066 + 3 0.1479999981 3.6170487995 + 4 0.2280000124 2.8597848722 + 5 0.0380000011 2.4499714540 + 6 0.0000000000 0.0000000000 + 7 0.2280000124 2.8597848722 + 8 0.1669999743 3.5012320066 + +Bond Coeffs + + 1 322.7158 1.5260 + 2 340.6175 1.1050 + 3 356.5988 1.4700 + 4 377.5752 1.4600 + 5 388.0000 1.3200 + 6 483.4512 1.0260 + 7 615.3220 1.2300 + 8 283.0924 1.5200 + 9 540.0000 1.2500 + 10 457.4592 1.0260 + +Angle Coeffs + + 1 44.4000 110.0000 + 2 50.0000 109.5000 + 3 39.5000 106.4000 + 4 57.3000 109.5000 + 5 46.6000 110.5000 + 6 50.0000 109.5000 + 7 51.5000 109.5000 + 8 111.0000 118.0000 + 9 35.0000 122.0000 + 10 37.5000 115.0000 + 11 68.0000 120.0000 + 12 53.5000 114.1000 + 13 68.0000 120.0000 + 14 46.6000 110.5000 + 15 45.0000 109.5000 + 16 68.0000 120.0000 + 17 145.0000 123.0000 + 18 41.6000 110.0000 + 19 36.0000 105.5000 + +Dihedral Coeffs + + 1 0.1581 1 3 + 2 0.1581 1 3 + 3 0.1581 1 3 + 4 0.1581 1 3 + 5 0.0889 1 3 + 6 0.0889 1 3 + 7 0.1581 1 3 + 8 0.1581 1 3 + 9 0.1581 1 3 + 10 0.0000 1 0 + 11 0.0000 1 0 + 12 0.0000 1 0 + 13 0.0000 1 0 + 14 3.8000 -1 2 + 15 3.2000 -1 2 + 16 1.8000 -1 2 + 17 1.2000 -1 2 + 18 0.0000 1 0 + 19 0.0000 1 0 + 20 0.0000 1 0 + 21 0.0000 1 0 + 22 0.1581 1 3 + 23 0.1581 1 3 + 24 0.0000 1 0 + 25 0.0000 1 0 + +Improper Coeffs + + 1 0.0500 -1 2 + 2 10.0000 -1 2 + 3 11.6000 -1 2 + +Atoms + + 1 1 1 0.220000 1.493000031 20.593999863 -0.449999988 + 2 1 1 -0.200000 2.328000069 19.871000290 0.623000026 + 3 1 1 -0.200000 2.887000084 20.902999878 1.621000051 + 4 1 1 -0.200000 3.533999920 20.169000626 2.809999943 + 5 1 1 -0.200000 4.085000038 21.201000214 3.812999964 + 6 1 1 0.020000 4.731999874 20.466999054 5.001999855 + 7 1 2 -0.500000 5.270999908 21.479000092 5.985000134 + 8 1 3 0.380000 6.477000237 21.142000198 6.829999924 + 9 1 4 -0.380000 7.435999870 22.232000351 7.244999886 + 10 1 1 -0.200000 6.728000164 19.687000275 7.267000198 + 11 1 1 -0.200000 7.763999939 19.665000916 8.406999588 + 12 1 1 -0.200000 7.464000225 18.486000061 9.350999832 + 13 1 1 -0.200000 8.416000366 18.541000366 10.560999870 + 14 1 3 0.380000 8.112999916 17.364999771 11.506999969 + 15 1 4 -0.380000 6.711999893 16.809000015 11.597000122 + 16 1 5 0.100000 2.111000061 20.704999924 -1.401000023 + 17 1 5 0.100000 1.195999980 21.625999451 -0.067000002 + 18 1 5 0.100000 3.191999912 19.319000244 0.125000000 + 19 1 5 0.100000 1.669999957 19.124000549 1.179000020 + 20 1 5 0.100000 3.670000076 21.548999786 1.101999998 + 21 1 5 0.100000 2.039000034 21.563999176 1.998999953 + 22 1 5 0.100000 4.388000011 19.513999939 2.434000015 + 23 1 5 0.100000 2.753999949 19.517999649 3.325999975 + 24 1 5 0.100000 4.866000175 21.853000641 3.298000097 + 25 1 5 0.100000 3.232000113 21.857000351 4.190000057 + 26 1 5 0.100000 5.585000038 19.811000824 4.625999928 + 27 1 5 0.100000 3.951999903 19.815999985 5.518000126 + 28 1 6 0.280000 4.782000065 22.469999313 6.085999966 + 29 1 5 0.100000 7.124000072 19.086999893 6.382999897 + 30 1 5 0.100000 5.751999855 19.225000381 7.632999897 + 31 1 5 0.100000 8.809000015 19.542999268 7.967999935 + 32 1 5 0.100000 7.709000111 20.642000198 8.989999771 + 33 1 5 0.100000 7.614999771 17.503000259 8.793999672 + 34 1 5 0.100000 6.385000229 18.555000305 9.713999748 + 35 1 5 0.100000 9.494999886 18.468999863 10.199000359 + 36 1 5 0.100000 8.267000198 19.524000168 11.118000031 + 37 1 2 -0.500000 9.217000008 16.766000748 12.345000267 + 38 1 1 0.020000 8.902999878 16.179000854 13.701000214 + 39 1 1 -0.200000 9.892000198 15.039999962 14.008999825 + 40 1 1 -0.200000 9.138999939 13.871000290 14.671999931 + 41 1 1 -0.200000 10.074000359 12.652999878 14.779999733 + 42 1 1 -0.200000 9.317999840 11.480999947 15.434000015 + 43 1 1 0.020000 10.253000259 10.262000084 15.543000221 + 44 1 2 -0.500000 9.512000084 9.114000320 16.184000015 + 45 1 3 0.380000 10.263999939 8.095999718 17.007999420 + 46 1 4 -0.380000 11.720000267 8.319999695 17.337999344 + 47 1 1 -0.200000 9.545000076 6.831999779 17.513000488 + 48 1 1 -0.200000 10.385999680 6.170000076 18.621000290 + 49 1 1 -0.200000 9.451999664 5.482999802 19.634000778 + 50 1 1 -0.200000 10.281999588 4.934999943 20.809999466 + 51 1 5 0.100000 10.808575630 5.755126953 21.298067093 + 52 1 5 0.100000 11.006152153 4.209916592 20.438573837 + 53 1 3 0.380000 9.347999573 4.250999928 21.825000763 + 54 1 4 -0.380000 9.854000092 3.098999977 22.659999847 + 55 1 6 0.280000 10.260000229 16.757999420 11.965000153 + 56 1 5 0.100000 8.998000145 16.989000320 14.496999741 + 57 1 5 0.100000 7.839000225 15.769000053 13.699999809 + 58 1 5 0.100000 10.701999664 15.418999672 14.715999603 + 59 1 5 0.100000 10.373000145 14.680000305 13.039999962 + 60 1 5 0.100000 8.796999931 14.180999756 15.713999748 + 61 1 5 0.100000 8.229999542 13.597000122 14.039999962 + 62 1 5 0.100000 10.979000092 12.923000336 15.418000221 + 63 1 5 0.100000 10.421999931 12.345999718 13.739000320 + 64 1 5 0.100000 8.970999718 11.786999702 16.475999832 + 65 1 5 0.100000 8.413000107 11.208999634 14.796999931 + 66 1 5 0.100000 11.159000397 10.532999992 16.180000305 + 67 1 5 0.100000 10.600999832 9.956000328 14.501000404 + 68 1 6 0.280000 8.413999557 9.017000198 16.048999786 + 69 1 5 0.100000 9.411000252 6.098999977 16.649999619 + 70 1 5 0.100000 8.522999763 7.116000175 17.930999756 + 71 1 5 0.100000 11.081000328 5.394000053 18.159000397 + 72 1 5 0.100000 11.005000114 6.965000153 19.155000687 + 73 1 5 0.100000 8.904000282 4.623000145 19.124000549 + 74 1 5 0.100000 8.692000389 6.237999916 20.024999619 + 75 1 2 -0.500000 7.925000191 4.731999874 21.985000610 + 76 1 1 0.020000 7.053999901 4.160999775 23.077999115 + 77 1 1 -0.200000 6.034999847 5.223000050 23.531999588 + 78 1 1 -0.200000 5.895999908 5.179999828 25.065000534 + 79 1 1 -0.200000 5.052000046 6.377999783 25.538000107 + 80 1 1 -0.200000 4.921000004 6.340000153 27.072000504 + 81 1 1 0.020000 4.077000141 7.538000107 27.545999527 + 82 1 2 -0.500000 3.948999882 7.500999928 29.049999237 + 83 1 3 0.380000 2.717999935 8.065999985 29.716999054 + 84 1 4 -0.380000 1.600000024 8.638999939 28.878000259 + 85 1 1 -0.200000 2.601000071 8.059000015 31.252000809 + 86 1 1 -0.200000 1.139000058 8.319000244 31.658000946 + 87 1 1 -0.200000 0.828000009 7.570000172 32.967998505 + 88 1 1 -0.200000 -0.667999983 7.721000195 33.304000854 + 89 1 3 0.450000 -0.978999972 6.969999790 34.611000061 + 90 1 7 -0.500000 -2.085999966 7.455999851 35.515998840 + 91 1 6 0.280000 7.519999981 5.506000042 21.299999237 + 92 1 5 0.100000 6.498000145 3.246999979 22.683000565 + 93 1 5 0.100000 7.703999996 3.855999947 23.962999344 + 94 1 5 0.100000 5.022999763 5.008999825 23.052999496 + 95 1 5 0.100000 6.395999908 6.256000042 23.211999893 + 96 1 5 0.100000 5.383999825 4.209000111 25.372999191 + 97 1 5 0.100000 6.929999828 5.231999874 25.541999817 + 98 1 5 0.100000 4.014999866 6.322000027 25.068000793 + 99 1 5 0.100000 5.559999943 7.348999977 25.224000931 + 100 1 5 0.100000 4.413000107 5.369999886 27.386999130 + 101 1 5 0.100000 5.958000183 6.395999908 27.544000626 + 102 1 5 0.100000 3.039999962 7.482999802 27.075000763 + 103 1 5 0.100000 4.585000038 8.508999825 27.232000351 + 104 1 6 0.280000 4.760000229 7.059000015 29.665000916 + 105 1 5 0.100000 3.266999960 8.875000000 31.687999725 + 106 1 5 0.100000 2.931999922 7.044000149 31.653999329 + 107 1 5 0.100000 0.980000019 9.437000275 31.813999176 + 108 1 5 0.100000 0.442999989 7.947999954 30.834999084 + 109 1 5 0.100000 1.452999949 8.008000374 33.813999176 + 110 1 5 0.100000 1.078999996 6.465000153 32.842998505 + 111 1 5 0.100000 -0.919000030 8.826000214 33.431999207 + 112 1 5 0.100000 -1.294000030 7.285999775 32.457000732 + 113 1 7 -0.500000 -0.179000005 5.745999813 34.987998962 + 114 1 8 -0.500000 0.250000000 19.790000916 -0.746999979 + 115 1 6 0.360000 0.118000001 19.704999924 -1.845999956 + 116 1 6 0.360000 -0.634000003 20.298000336 -0.307000011 + 117 1 6 0.360000 0.349999994 18.775999069 -0.307000011 + +Bonds + + 1 1 1 2 + 2 2 1 16 + 3 2 1 17 + 4 3 1 114 + 5 1 2 3 + 6 2 2 18 + 7 2 2 19 + 8 1 3 4 + 9 2 3 20 + 10 2 3 21 + 11 1 4 5 + 12 2 4 22 + 13 2 4 23 + 14 1 5 6 + 15 2 5 24 + 16 2 5 25 + 17 4 6 7 + 18 2 6 26 + 19 2 6 27 + 20 5 7 8 + 21 6 7 28 + 22 7 8 9 + 23 8 10 8 + 24 1 10 11 + 25 2 10 29 + 26 2 10 30 + 27 1 11 12 + 28 2 11 31 + 29 2 11 32 + 30 1 12 13 + 31 2 12 33 + 32 2 12 34 + 33 8 13 14 + 34 2 13 35 + 35 2 13 36 + 36 7 14 15 + 37 5 37 14 + 38 4 38 37 + 39 6 37 55 + 40 1 38 39 + 41 2 38 56 + 42 2 38 57 + 43 1 39 40 + 44 2 39 58 + 45 2 39 59 + 46 1 40 41 + 47 2 40 60 + 48 2 40 61 + 49 1 41 42 + 50 2 41 62 + 51 2 41 63 + 52 1 42 43 + 53 2 42 64 + 54 2 42 65 + 55 4 43 44 + 56 2 43 66 + 57 2 43 67 + 58 5 44 45 + 59 6 44 68 + 60 7 45 46 + 61 8 47 45 + 62 1 47 48 + 63 2 47 69 + 64 2 47 70 + 65 1 48 49 + 66 2 48 71 + 67 2 48 72 + 68 1 49 50 + 69 2 49 73 + 70 2 49 74 + 71 8 50 53 + 72 2 50 51 + 73 2 50 52 + 74 7 53 54 + 75 5 75 53 + 76 4 76 75 + 77 6 75 91 + 78 1 76 77 + 79 2 76 92 + 80 2 76 93 + 81 1 77 78 + 82 2 77 94 + 83 2 77 95 + 84 1 78 79 + 85 2 78 96 + 86 2 78 97 + 87 1 79 80 + 88 2 79 98 + 89 2 79 99 + 90 1 80 81 + 91 2 80 100 + 92 2 80 101 + 93 4 81 82 + 94 2 81 102 + 95 2 81 103 + 96 5 82 83 + 97 6 82 104 + 98 7 83 84 + 99 8 85 83 + 100 1 85 86 + 101 2 85 105 + 102 2 85 106 + 103 1 86 87 + 104 2 86 107 + 105 2 86 108 + 106 1 87 88 + 107 2 87 109 + 108 2 87 110 + 109 8 88 89 + 110 2 88 111 + 111 2 88 112 + 112 9 89 90 + 113 9 89 113 + 114 10 115 114 + 115 10 116 114 + 116 10 117 114 + +Angles + + 1 1 2 1 16 + 2 1 2 1 17 + 3 2 2 1 114 + 4 3 16 1 17 + 5 4 16 1 114 + 6 4 17 1 114 + 7 5 1 2 3 + 8 1 1 2 18 + 9 1 1 2 19 + 10 1 3 2 18 + 11 1 3 2 19 + 12 3 18 2 19 + 13 5 2 3 4 + 14 1 2 3 20 + 15 1 2 3 21 + 16 1 4 3 20 + 17 1 4 3 21 + 18 3 20 3 21 + 19 5 3 4 5 + 20 1 3 4 22 + 21 1 3 4 23 + 22 1 5 4 22 + 23 1 5 4 23 + 24 3 22 4 23 + 25 5 4 5 6 + 26 1 4 5 24 + 27 1 4 5 25 + 28 1 6 5 24 + 29 1 6 5 25 + 30 3 24 5 25 + 31 6 5 6 7 + 32 1 5 6 26 + 33 1 5 6 27 + 34 7 7 6 26 + 35 7 7 6 27 + 36 3 26 6 27 + 37 8 6 7 8 + 38 9 6 7 28 + 39 10 8 7 28 + 40 11 7 8 9 + 41 12 10 8 7 + 42 13 10 8 9 + 43 14 11 10 8 + 44 15 8 10 29 + 45 15 8 10 30 + 46 1 11 10 29 + 47 1 11 10 30 + 48 3 29 10 30 + 49 5 10 11 12 + 50 1 10 11 31 + 51 1 10 11 32 + 52 1 12 11 31 + 53 1 12 11 32 + 54 3 31 11 32 + 55 5 11 12 13 + 56 1 11 12 33 + 57 1 11 12 34 + 58 1 13 12 33 + 59 1 13 12 34 + 60 3 33 12 34 + 61 14 12 13 14 + 62 1 12 13 35 + 63 1 12 13 36 + 64 15 14 13 35 + 65 15 14 13 36 + 66 3 35 13 36 + 67 13 13 14 15 + 68 12 13 14 37 + 69 11 37 14 15 + 70 8 38 37 14 + 71 10 14 37 55 + 72 9 38 37 55 + 73 6 39 38 37 + 74 7 37 38 56 + 75 7 37 38 57 + 76 1 39 38 56 + 77 1 39 38 57 + 78 3 56 38 57 + 79 5 38 39 40 + 80 1 38 39 58 + 81 1 38 39 59 + 82 1 40 39 58 + 83 1 40 39 59 + 84 3 58 39 59 + 85 5 39 40 41 + 86 1 39 40 60 + 87 1 39 40 61 + 88 1 41 40 60 + 89 1 41 40 61 + 90 3 60 40 61 + 91 5 40 41 42 + 92 1 40 41 62 + 93 1 40 41 63 + 94 1 42 41 62 + 95 1 42 41 63 + 96 3 62 41 63 + 97 5 41 42 43 + 98 1 41 42 64 + 99 1 41 42 65 + 100 1 43 42 64 + 101 1 43 42 65 + 102 3 64 42 65 + 103 6 42 43 44 + 104 1 42 43 66 + 105 1 42 43 67 + 106 7 44 43 66 + 107 7 44 43 67 + 108 3 66 43 67 + 109 8 43 44 45 + 110 9 43 44 68 + 111 10 45 44 68 + 112 11 44 45 46 + 113 12 47 45 44 + 114 13 47 45 46 + 115 14 48 47 45 + 116 15 45 47 69 + 117 15 45 47 70 + 118 1 48 47 69 + 119 1 48 47 70 + 120 3 69 47 70 + 121 5 47 48 49 + 122 1 47 48 71 + 123 1 47 48 72 + 124 1 49 48 71 + 125 1 49 48 72 + 126 3 71 48 72 + 127 5 48 49 50 + 128 1 48 49 73 + 129 1 48 49 74 + 130 1 50 49 73 + 131 1 50 49 74 + 132 3 73 49 74 + 133 14 49 50 53 + 134 1 49 50 51 + 135 1 49 50 52 + 136 15 53 50 51 + 137 15 53 50 52 + 138 3 51 50 52 + 139 13 50 53 54 + 140 12 50 53 75 + 141 11 75 53 54 + 142 8 76 75 53 + 143 10 53 75 91 + 144 9 76 75 91 + 145 6 77 76 75 + 146 7 75 76 92 + 147 7 75 76 93 + 148 1 77 76 92 + 149 1 77 76 93 + 150 3 92 76 93 + 151 5 76 77 78 + 152 1 76 77 94 + 153 1 76 77 95 + 154 1 78 77 94 + 155 1 78 77 95 + 156 3 94 77 95 + 157 5 77 78 79 + 158 1 77 78 96 + 159 1 77 78 97 + 160 1 79 78 96 + 161 1 79 78 97 + 162 3 96 78 97 + 163 5 78 79 80 + 164 1 78 79 98 + 165 1 78 79 99 + 166 1 80 79 98 + 167 1 80 79 99 + 168 3 98 79 99 + 169 5 79 80 81 + 170 1 79 80 100 + 171 1 79 80 101 + 172 1 81 80 100 + 173 1 81 80 101 + 174 3 100 80 101 + 175 6 80 81 82 + 176 1 80 81 102 + 177 1 80 81 103 + 178 7 82 81 102 + 179 7 82 81 103 + 180 3 102 81 103 + 181 8 81 82 83 + 182 9 81 82 104 + 183 10 83 82 104 + 184 11 82 83 84 + 185 12 85 83 82 + 186 13 85 83 84 + 187 14 86 85 83 + 188 15 83 85 105 + 189 15 83 85 106 + 190 1 86 85 105 + 191 1 86 85 106 + 192 3 105 85 106 + 193 5 85 86 87 + 194 1 85 86 107 + 195 1 85 86 108 + 196 1 87 86 107 + 197 1 87 86 108 + 198 3 107 86 108 + 199 5 86 87 88 + 200 1 86 87 109 + 201 1 86 87 110 + 202 1 88 87 109 + 203 1 88 87 110 + 204 3 109 87 110 + 205 14 87 88 89 + 206 1 87 88 111 + 207 1 87 88 112 + 208 15 89 88 111 + 209 15 89 88 112 + 210 3 111 88 112 + 211 16 88 89 90 + 212 16 88 89 113 + 213 17 90 89 113 + 214 18 1 114 115 + 215 18 1 114 116 + 216 18 1 114 117 + 217 19 115 114 116 + 218 19 115 114 117 + 219 19 116 114 117 + +Dihedrals + + 1 1 3 2 1 16 + 2 2 16 1 2 18 + 3 2 16 1 2 19 + 4 1 3 2 1 17 + 5 2 17 1 2 18 + 6 2 17 1 2 19 + 7 3 3 2 1 114 + 8 4 18 2 1 114 + 9 4 19 2 1 114 + 10 5 2 1 114 115 + 11 5 2 1 114 116 + 12 5 2 1 114 117 + 13 6 16 1 114 115 + 14 6 16 1 114 116 + 15 6 16 1 114 117 + 16 6 17 1 114 115 + 17 6 17 1 114 116 + 18 6 17 1 114 117 + 19 7 1 2 3 4 + 20 1 1 2 3 20 + 21 1 1 2 3 21 + 22 1 4 3 2 18 + 23 2 18 2 3 20 + 24 2 18 2 3 21 + 25 1 4 3 2 19 + 26 2 19 2 3 20 + 27 2 19 2 3 21 + 28 7 2 3 4 5 + 29 1 2 3 4 22 + 30 1 2 3 4 23 + 31 1 5 4 3 20 + 32 2 20 3 4 22 + 33 2 20 3 4 23 + 34 1 5 4 3 21 + 35 2 21 3 4 22 + 36 2 21 3 4 23 + 37 7 3 4 5 6 + 38 1 3 4 5 24 + 39 1 3 4 5 25 + 40 1 6 5 4 22 + 41 2 22 4 5 24 + 42 2 22 4 5 25 + 43 1 6 5 4 23 + 44 2 23 4 5 24 + 45 2 23 4 5 25 + 46 8 4 5 6 7 + 47 1 4 5 6 26 + 48 1 4 5 6 27 + 49 9 7 6 5 24 + 50 2 24 5 6 26 + 51 2 24 5 6 27 + 52 9 7 6 5 25 + 53 2 25 5 6 26 + 54 2 25 5 6 27 + 55 10 5 6 7 8 + 56 11 5 6 7 28 + 57 12 26 6 7 8 + 58 13 26 6 7 28 + 59 12 27 6 7 8 + 60 13 27 6 7 28 + 61 14 6 7 8 9 + 62 15 6 7 8 10 + 63 16 28 7 8 9 + 64 17 28 7 8 10 + 65 18 11 10 8 7 + 66 19 29 10 8 7 + 67 19 30 10 8 7 + 68 20 11 10 8 9 + 69 21 29 10 8 9 + 70 21 30 10 8 9 + 71 22 12 11 10 8 + 72 23 8 10 11 31 + 73 23 8 10 11 32 + 74 1 12 11 10 29 + 75 2 29 10 11 31 + 76 2 29 10 11 32 + 77 1 12 11 10 30 + 78 2 30 10 11 31 + 79 2 30 10 11 32 + 80 7 10 11 12 13 + 81 1 10 11 12 33 + 82 1 10 11 12 34 + 83 1 13 12 11 31 + 84 2 31 11 12 33 + 85 2 31 11 12 34 + 86 1 13 12 11 32 + 87 2 32 11 12 33 + 88 2 32 11 12 34 + 89 22 11 12 13 14 + 90 1 11 12 13 35 + 91 1 11 12 13 36 + 92 23 14 13 12 33 + 93 2 33 12 13 35 + 94 2 33 12 13 36 + 95 23 14 13 12 34 + 96 2 34 12 13 35 + 97 2 34 12 13 36 + 98 20 12 13 14 15 + 99 18 12 13 14 37 + 100 21 35 13 14 15 + 101 19 35 13 14 37 + 102 21 36 13 14 15 + 103 19 36 13 14 37 + 104 15 38 37 14 13 + 105 17 55 37 14 13 + 106 14 38 37 14 15 + 107 16 55 37 14 15 + 108 10 39 38 37 14 + 109 12 56 38 37 14 + 110 12 57 38 37 14 + 111 11 39 38 37 55 + 112 13 56 38 37 55 + 113 13 57 38 37 55 + 114 8 40 39 38 37 + 115 9 37 38 39 58 + 116 9 37 38 39 59 + 117 1 40 39 38 56 + 118 2 56 38 39 58 + 119 2 56 38 39 59 + 120 1 40 39 38 57 + 121 2 57 38 39 58 + 122 2 57 38 39 59 + 123 7 38 39 40 41 + 124 1 38 39 40 60 + 125 1 38 39 40 61 + 126 1 41 40 39 58 + 127 2 58 39 40 60 + 128 2 58 39 40 61 + 129 1 41 40 39 59 + 130 2 59 39 40 60 + 131 2 59 39 40 61 + 132 7 39 40 41 42 + 133 1 39 40 41 62 + 134 1 39 40 41 63 + 135 1 42 41 40 60 + 136 2 60 40 41 62 + 137 2 60 40 41 63 + 138 1 42 41 40 61 + 139 2 61 40 41 62 + 140 2 61 40 41 63 + 141 7 40 41 42 43 + 142 1 40 41 42 64 + 143 1 40 41 42 65 + 144 1 43 42 41 62 + 145 2 62 41 42 64 + 146 2 62 41 42 65 + 147 1 43 42 41 63 + 148 2 63 41 42 64 + 149 2 63 41 42 65 + 150 8 41 42 43 44 + 151 1 41 42 43 66 + 152 1 41 42 43 67 + 153 9 44 43 42 64 + 154 2 64 42 43 66 + 155 2 64 42 43 67 + 156 9 44 43 42 65 + 157 2 65 42 43 66 + 158 2 65 42 43 67 + 159 10 42 43 44 45 + 160 11 42 43 44 68 + 161 12 66 43 44 45 + 162 13 66 43 44 68 + 163 12 67 43 44 45 + 164 13 67 43 44 68 + 165 14 43 44 45 46 + 166 15 43 44 45 47 + 167 16 68 44 45 46 + 168 17 68 44 45 47 + 169 18 48 47 45 44 + 170 19 69 47 45 44 + 171 19 70 47 45 44 + 172 20 48 47 45 46 + 173 21 69 47 45 46 + 174 21 70 47 45 46 + 175 22 49 48 47 45 + 176 23 45 47 48 71 + 177 23 45 47 48 72 + 178 1 49 48 47 69 + 179 2 69 47 48 71 + 180 2 69 47 48 72 + 181 1 49 48 47 70 + 182 2 70 47 48 71 + 183 2 70 47 48 72 + 184 7 47 48 49 50 + 185 1 47 48 49 73 + 186 1 47 48 49 74 + 187 1 50 49 48 71 + 188 2 71 48 49 73 + 189 2 71 48 49 74 + 190 1 50 49 48 72 + 191 2 72 48 49 73 + 192 2 72 48 49 74 + 193 22 48 49 50 53 + 194 1 48 49 50 51 + 195 1 48 49 50 52 + 196 23 53 50 49 73 + 197 2 73 49 50 51 + 198 2 73 49 50 52 + 199 23 53 50 49 74 + 200 2 74 49 50 51 + 201 2 74 49 50 52 + 202 20 49 50 53 54 + 203 18 49 50 53 75 + 204 21 51 50 53 54 + 205 19 51 50 53 75 + 206 21 52 50 53 54 + 207 19 52 50 53 75 + 208 15 76 75 53 50 + 209 17 91 75 53 50 + 210 14 76 75 53 54 + 211 16 91 75 53 54 + 212 10 77 76 75 53 + 213 12 92 76 75 53 + 214 12 93 76 75 53 + 215 11 77 76 75 91 + 216 13 92 76 75 91 + 217 13 93 76 75 91 + 218 8 78 77 76 75 + 219 9 75 76 77 94 + 220 9 75 76 77 95 + 221 1 78 77 76 92 + 222 2 92 76 77 94 + 223 2 92 76 77 95 + 224 1 78 77 76 93 + 225 2 93 76 77 94 + 226 2 93 76 77 95 + 227 7 76 77 78 79 + 228 1 76 77 78 96 + 229 1 76 77 78 97 + 230 1 79 78 77 94 + 231 2 94 77 78 96 + 232 2 94 77 78 97 + 233 1 79 78 77 95 + 234 2 95 77 78 96 + 235 2 95 77 78 97 + 236 7 77 78 79 80 + 237 1 77 78 79 98 + 238 1 77 78 79 99 + 239 1 80 79 78 96 + 240 2 96 78 79 98 + 241 2 96 78 79 99 + 242 1 80 79 78 97 + 243 2 97 78 79 98 + 244 2 97 78 79 99 + 245 7 78 79 80 81 + 246 1 78 79 80 100 + 247 1 78 79 80 101 + 248 1 81 80 79 98 + 249 2 98 79 80 100 + 250 2 98 79 80 101 + 251 1 81 80 79 99 + 252 2 99 79 80 100 + 253 2 99 79 80 101 + 254 8 79 80 81 82 + 255 1 79 80 81 102 + 256 1 79 80 81 103 + 257 9 82 81 80 100 + 258 2 100 80 81 102 + 259 2 100 80 81 103 + 260 9 82 81 80 101 + 261 2 101 80 81 102 + 262 2 101 80 81 103 + 263 10 80 81 82 83 + 264 11 80 81 82 104 + 265 12 102 81 82 83 + 266 13 102 81 82 104 + 267 12 103 81 82 83 + 268 13 103 81 82 104 + 269 14 81 82 83 84 + 270 15 81 82 83 85 + 271 16 104 82 83 84 + 272 17 104 82 83 85 + 273 18 86 85 83 82 + 274 19 105 85 83 82 + 275 19 106 85 83 82 + 276 20 86 85 83 84 + 277 21 105 85 83 84 + 278 21 106 85 83 84 + 279 22 87 86 85 83 + 280 23 83 85 86 107 + 281 23 83 85 86 108 + 282 1 87 86 85 105 + 283 2 105 85 86 107 + 284 2 105 85 86 108 + 285 1 87 86 85 106 + 286 2 106 85 86 107 + 287 2 106 85 86 108 + 288 7 85 86 87 88 + 289 1 85 86 87 109 + 290 1 85 86 87 110 + 291 1 88 87 86 107 + 292 2 107 86 87 109 + 293 2 107 86 87 110 + 294 1 88 87 86 108 + 295 2 108 86 87 109 + 296 2 108 86 87 110 + 297 22 86 87 88 89 + 298 1 86 87 88 111 + 299 1 86 87 88 112 + 300 23 89 88 87 109 + 301 2 109 87 88 111 + 302 2 109 87 88 112 + 303 23 89 88 87 110 + 304 2 110 87 88 111 + 305 2 110 87 88 112 + 306 24 87 88 89 90 + 307 24 87 88 89 113 + 308 25 111 88 89 90 + 309 25 111 88 89 113 + 310 25 112 88 89 90 + 311 25 112 88 89 113 + +Impropers + + 1 1 8 7 6 28 + 2 2 10 8 7 9 + 3 2 13 14 37 15 + 4 1 14 37 38 55 + 5 1 45 44 43 68 + 6 2 47 45 44 46 + 7 2 50 53 75 54 + 8 1 53 75 76 91 + 9 1 83 82 81 104 + 10 2 85 83 82 84 + 11 3 88 89 90 113 + diff --git a/tools/msi2lmp/test/reference/nylon-class1.data2 b/tools/msi2lmp/test/reference/nylon-class1.data2 new file mode 100644 index 0000000000..df009da161 --- /dev/null +++ b/tools/msi2lmp/test/reference/nylon-class1.data2 @@ -0,0 +1,1016 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 23 + +117 atoms +8 atom types +116 bonds +10 bond types +219 angles +19 angle types +311 dihedrals +25 dihedral types +11 impropers +3 improper types + +-2.5859999660000001e+00 1.2220000267000000e+01 xlo xhi +2.5989999770000001e+00 2.2969999312999999e+01 ylo yhi +-2.3459999560000000e+00 3.6015998840000002e+01 zlo zhi + +Masses + +1 12.0112 +2 14.0067 +3 12.0112 +4 15.9994 +5 1.00797 +6 1.00797 +7 15.9994 +8 14.0067 + +Pair Coeffs + +1 0.039 3.87541 +2 0.167 3.50123 +3 0.148 3.61705 +4 0.228 2.85978 +5 0.038 2.44997 +6 0 0 +7 0.228 2.85978 +8 0.167 3.50123 + +Bond Coeffs + +1 322.716 1.526 +2 340.618 1.105 +3 356.599 1.47 +4 377.575 1.46 +5 388 1.32 +6 483.451 1.026 +7 615.322 1.23 +8 283.092 1.52 +9 540 1.25 +10 457.459 1.026 + +Angle Coeffs + +1 44.4 110 +2 50 109.5 +3 39.5 106.4 +4 57.3 109.5 +5 46.6 110.5 +6 50 109.5 +7 51.5 109.5 +8 111 118 +9 35 122 +10 37.5 115 +11 68 120 +12 53.5 114.1 +13 68 120 +14 46.6 110.5 +15 45 109.5 +16 68 120 +17 145 123 +18 41.6 110 +19 36 105.5 + +Dihedral Coeffs + +1 0.1581 1 3 +2 0.1581 1 3 +3 0.1581 1 3 +4 0.1581 1 3 +5 0.0889 1 3 +6 0.0889 1 3 +7 0.1581 1 3 +8 0.1581 1 3 +9 0.1581 1 3 +10 0 1 0 +11 0 1 0 +12 0 1 0 +13 0 1 0 +14 3.8 -1 2 +15 3.2 -1 2 +16 1.8 -1 2 +17 1.2 -1 2 +18 0 1 0 +19 0 1 0 +20 0 1 0 +21 0 1 0 +22 0.1581 1 3 +23 0.1581 1 3 +24 0 1 0 +25 0 1 0 + +Improper Coeffs + +1 0.05 -1 2 +2 10 -1 2 +3 11.6 -1 2 + +Atoms + +1 1 1 2.2000000000000000e-01 1.4824259524532795e+00 2.0573952159697747e+01 -4.4393792462403830e-01 0 0 0 +2 1 1 -2.0000000000000001e-01 2.3353190636377343e+00 1.9882244258080796e+01 6.4367015109480119e-01 0 0 0 +3 1 1 -2.0000000000000001e-01 2.8976934696556040e+00 2.0894907470068890e+01 1.6410932408483840e+00 0 0 0 +4 1 1 -2.0000000000000001e-01 3.5479720155101360e+00 2.0179387962106635e+01 2.8267565806260535e+00 0 0 0 +5 1 1 -2.0000000000000001e-01 4.1026751337126477e+00 2.1184031181317458e+01 3.8378350655490334e+00 0 0 0 +6 1 1 2.0000000000000000e-02 4.7746849920680736e+00 2.0480340870106627e+01 5.0434444622071899e+00 0 0 0 +7 1 2 -5.0000000000000000e-01 5.3705557283963188e+00 2.1441476024193030e+01 5.9552846348327009e+00 0 0 0 +8 1 3 3.8000000000000000e-01 6.4009365472940312e+00 2.1145145380457720e+01 6.7389291397737399e+00 0 0 0 +16 1 5 1.0000000000000001e-01 2.0835249484870606e+00 2.0719607104400957e+01 -1.3721675884092368e+00 0 0 0 +17 1 5 1.0000000000000001e-01 1.1824086709385220e+00 2.1598213244195712e+01 -1.2680741114945629e-01 0 0 0 +18 1 5 1.0000000000000001e-01 3.1598298506656435e+00 1.9306324032637100e+01 1.6379373671507746e-01 0 0 0 +19 1 5 1.0000000000000001e-01 1.7305284372807253e+00 1.9133387835357695e+01 1.1918832343632242e+00 0 0 0 +20 1 5 1.0000000000000001e-01 3.6230013031712200e+00 2.1548362448263866e+01 1.1234000541177813e+00 0 0 0 +21 1 5 1.0000000000000001e-01 2.0881074203986278e+00 2.1555808420581197e+01 1.9983994801009299e+00 0 0 0 +22 1 5 1.0000000000000001e-01 4.3614648592116740e+00 1.9522703904695437e+01 2.4787098244989414e+00 0 0 0 +23 1 5 1.0000000000000001e-01 2.8163802448132707e+00 1.9526923034023635e+01 3.3310986615635394e+00 0 0 0 +24 1 5 1.0000000000000001e-01 4.8432279048736504e+00 2.1847699109712583e+01 3.3477607212970972e+00 0 0 0 +25 1 5 1.0000000000000001e-01 3.2938094935137574e+00 2.1850556938206925e+01 4.1999506468898433e+00 0 0 0 +26 1 5 1.0000000000000001e-01 5.5957264604125134e+00 1.9810568433353613e+01 4.6955036630846285e+00 0 0 0 +27 1 5 1.0000000000000001e-01 4.0517851024346268e+00 1.9856750398148115e+01 5.6184644272045521e+00 0 0 0 +28 1 6 2.8000000000000003e-01 5.0457357864834096e+00 2.2405600318956274e+01 6.1448973321335005e+00 0 0 0 +29 1 5 1.0000000000000001e-01 7.0878224946033361e+00 1.9104633055498798e+01 6.3796140674566049e+00 0 0 0 +114 1 8 -5.0000000000000000e-01 2.6381188443709036e-01 1.9795516129791107e+01 -7.4765676325067876e-01 0 0 0 +115 1 6 3.5999999999999999e-01 1.0993535187787033e-01 1.9727503225359847e+01 -1.7606543181876184e+00 0 0 0 +116 1 6 3.5999999999999999e-01 -5.6952918365652327e-01 2.0248954658517984e+01 -3.5345339417518939e-01 0 0 0 +117 1 6 3.5999999999999999e-01 2.9658360672379197e-01 1.8837068874909789e+01 -3.8131847253487167e-01 0 0 0 +41 1 1 -2.0000000000000001e-01 1.0063133833763942e+01 1.2638453509470054e+01 1.4795120998705679e+01 0 0 0 +42 1 1 -2.0000000000000001e-01 9.3392681447189574e+00 1.1454473954721122e+01 1.5452873011255473e+01 0 0 0 +43 1 1 2.0000000000000000e-02 1.0258038408493645e+01 1.0215484347026427e+01 1.5614547006292028e+01 0 0 0 +44 1 2 -5.0000000000000000e-01 9.5504563311510555e+00 9.0556303211420381e+00 1.6229269384101567e+01 0 0 0 +63 1 5 1.0000000000000001e-01 1.0428607336226621e+01 1.2340164329632026e+01 1.3796838334429097e+01 0 0 0 +64 1 5 1.0000000000000001e-01 8.9569670851820096e+00 1.1762832123747895e+01 1.6443890689221259e+01 0 0 0 +65 1 5 1.0000000000000001e-01 8.4447007946095169e+00 1.1200169534550710e+01 1.4850829810521835e+01 0 0 0 +66 1 5 1.0000000000000001e-01 1.1184083237270974e+01 1.0497695147068169e+01 1.6184179977641165e+01 0 0 0 +67 1 5 1.0000000000000001e-01 1.0616376857199656e+01 9.8954172872392512e+00 1.4610793424747106e+01 0 0 0 +68 1 6 2.8000000000000003e-01 8.5440001761142348e+00 8.8479488678581806e+00 1.6137540032437268e+01 0 0 0 +69 1 5 1.0000000000000001e-01 9.4035425320295989e+00 6.1894584598784972e+00 1.6669356097056014e+01 0 0 0 +9 1 4 -3.8000000000000000e-01 7.0559244712957057e+00 2.2075550623931051e+01 7.1337717418613487e+00 0 0 0 +10 1 1 -2.0000000000000001e-01 6.7073289810467003e+00 1.9715434281560754e+01 7.2265096760029399e+00 0 0 0 +11 1 1 -2.0000000000000001e-01 7.7273974353988155e+00 1.9666478176226320e+01 8.4009462029538291e+00 0 0 0 +12 1 1 -2.0000000000000001e-01 7.4839730801368329e+00 1.8465479370427055e+01 9.3634300102470540e+00 0 0 0 +13 1 1 -2.0000000000000001e-01 8.4392927763151722e+00 1.8446846720640696e+01 1.0575686670391256e+01 0 0 0 +14 1 3 3.8000000000000000e-01 8.1377628228525563e+00 1.7313404195619533e+01 1.1590087691067563e+01 0 0 0 +15 1 4 -3.8000000000000000e-01 7.0031545787639979e+00 1.6893372213294793e+01 1.1745286824180086e+01 0 0 0 +30 1 5 1.0000000000000001e-01 5.7493708415088598e+00 1.9276218775045493e+01 7.5691246448192908e+00 0 0 0 +31 1 5 1.0000000000000001e-01 8.7473856917972839e+00 1.9621569488960450e+01 7.9750905091804132e+00 0 0 0 +32 1 5 1.0000000000000001e-01 7.7055535694930306e+00 2.0607022170626067e+01 8.9809203975238052e+00 0 0 0 +33 1 5 1.0000000000000001e-01 7.5759715815973205e+00 1.7506498991882367e+01 8.8282221088557584e+00 0 0 0 +34 1 5 1.0000000000000001e-01 6.4437230904590921e+00 1.8506207327583578e+01 9.7342111965828195e+00 0 0 0 +35 1 5 1.0000000000000001e-01 9.5007066772677256e+00 1.8439702629865160e+01 1.0238376258193687e+01 0 0 0 +36 1 5 1.0000000000000001e-01 8.2994652649980960e+00 1.9399327404316804e+01 1.1130050938523251e+01 0 0 0 +37 1 2 -5.0000000000000000e-01 9.1683446221325067e+00 1.6856115517152581e+01 1.2322085504776851e+01 0 0 0 +38 1 1 2.0000000000000000e-02 8.8574334794025180e+00 1.6167463106419678e+01 1.3606073574907983e+01 0 0 0 +39 1 1 -2.0000000000000001e-01 9.8558191663073877e+00 1.5037401167076670e+01 1.3968899778255572e+01 0 0 0 +40 1 1 -2.0000000000000001e-01 9.1501067193578010e+00 1.3865322746553019e+01 1.4660925046995512e+01 0 0 0 +55 1 6 2.8000000000000003e-01 1.0099238476739487e+01 1.6941224355508108e+01 1.1893122300287045e+01 0 0 0 +56 1 5 1.0000000000000001e-01 8.9249358381175306e+00 1.6953016138000880e+01 1.4388423643624083e+01 0 0 0 +57 1 5 1.0000000000000001e-01 7.7959988717147279e+00 1.5809894425301987e+01 1.3662328812657075e+01 0 0 0 +58 1 5 1.0000000000000001e-01 1.0660045402021732e+01 1.5429205720532490e+01 1.4626711767363814e+01 0 0 0 +59 1 5 1.0000000000000001e-01 1.0371618353008735e+01 1.4680621553755017e+01 1.3060275204836516e+01 0 0 0 +60 1 5 1.0000000000000001e-01 8.7825389885260421e+00 1.4186025671572484e+01 1.5652403997934929e+01 0 0 0 +61 1 5 1.0000000000000001e-01 8.2551184262783526e+00 1.3600480124585308e+01 1.4073474148328424e+01 0 0 0 +62 1 5 1.0000000000000001e-01 1.0960230455090985e+01 1.2894258313089997e+01 1.5384006161751195e+01 0 0 0 +45 1 3 3.8000000000000000e-01 1.0279184449357468e+01 8.1809925415686688e+00 1.6940084175626264e+01 0 0 0 +46 1 4 -3.8000000000000000e-01 1.1468150854295972e+01 8.3728410515932090e+00 1.7153320059318592e+01 0 0 0 +47 1 1 -2.0000000000000001e-01 9.5611132637133558e+00 6.9224132855809488e+00 1.7491885234712630e+01 0 0 0 +48 1 1 -2.0000000000000001e-01 1.0360413876871322e+01 6.2136635928817974e+00 1.8609316016928730e+01 0 0 0 +49 1 1 -2.0000000000000001e-01 9.4298096004144618e+00 5.4926512233520493e+00 1.9620506722595831e+01 0 0 0 +50 1 1 -2.0000000000000001e-01 1.0165914040432925e+01 4.9243356536423342e+00 2.0840857760908488e+01 0 0 0 +51 1 5 1.0000000000000001e-01 1.0758682766855538e+01 5.7191875183966978e+00 2.1345269422370915e+01 0 0 0 +52 1 5 1.0000000000000001e-01 1.0928145848926942e+01 4.1853984522622190e+00 2.0508367024809559e+01 0 0 0 +53 1 3 3.8000000000000000e-01 9.2310060769462119e+00 4.2509701948322638e+00 2.1868350805760393e+01 0 0 0 +54 1 4 -3.8000000000000000e-01 9.6308098715696708e+00 3.3289170163391821e+00 2.2563497431011282e+01 0 0 0 +70 1 5 1.0000000000000001e-01 8.5462831868729960e+00 7.1790874100988455e+00 1.7871643037118723e+01 0 0 0 +71 1 5 1.0000000000000001e-01 1.1075071819454648e+01 5.4952667308827987e+00 1.8162840544643892e+01 0 0 0 +72 1 5 1.0000000000000001e-01 1.0986937476402225e+01 6.9406555901631179e+00 1.9154064915597182e+01 0 0 0 +73 1 5 1.0000000000000001e-01 8.8744937623759554e+00 4.6621024558257833e+00 1.9143993590450929e+01 0 0 0 +74 1 5 1.0000000000000001e-01 8.6883648401590303e+00 6.2199992046081327e+00 1.9986654169340678e+01 0 0 0 +75 1 2 -5.0000000000000000e-01 7.9940965121750631e+00 4.7288434370588375e+00 2.1991372767273063e+01 0 0 0 +76 1 1 2.0000000000000000e-02 7.1288568793885565e+00 4.1662181880942404e+00 2.3060697367974626e+01 0 0 0 +77 1 1 -2.0000000000000001e-01 6.0833174707811191e+00 5.2110675337483459e+00 2.3534493576713299e+01 0 0 0 +78 1 1 -2.0000000000000001e-01 5.8963947641999308e+00 5.1926910960009698e+00 2.5056958463518644e+01 0 0 0 +79 1 1 -2.0000000000000001e-01 5.0479883550654749e+00 6.3717475623257522e+00 2.5557802789808388e+01 0 0 0 +91 1 6 2.8000000000000003e-01 7.7290240767991643e+00 5.4327533811164566e+00 2.1290446442665196e+01 0 0 0 +92 1 5 1.0000000000000001e-01 6.6059683815460728e+00 3.2541663935073077e+00 2.2681230777084107e+01 0 0 0 +93 1 5 1.0000000000000001e-01 7.7425148224721037e+00 3.8088936551372616e+00 2.3929380886697952e+01 0 0 0 +94 1 5 1.0000000000000001e-01 5.1075463137223203e+00 5.0333756808089092e+00 2.3035986898965866e+01 0 0 0 +95 1 5 1.0000000000000001e-01 6.3855078468646376e+00 6.2259989850350426e+00 2.3215625626204073e+01 0 0 0 +96 1 5 1.0000000000000001e-01 5.4395737509741959e+00 4.2332205441019788e+00 2.5357189723222607e+01 0 0 0 +97 1 5 1.0000000000000001e-01 6.8893474796281282e+00 5.2219284878121659e+00 2.5536177604443139e+01 0 0 0 +98 1 5 1.0000000000000001e-01 4.0499480180667886e+00 6.3494999759275688e+00 2.5088691570441554e+01 0 0 0 +99 1 5 1.0000000000000001e-01 5.5115933210134367e+00 7.3229814282561767e+00 2.5243915326181352e+01 0 0 0 +80 1 1 -2.0000000000000001e-01 4.8917593642725858e+00 6.3604504337029448e+00 2.7085648594847633e+01 0 0 0 +81 1 1 2.0000000000000000e-02 4.0195716086173823e+00 7.5338607733577527e+00 2.7604533264838405e+01 0 0 0 +82 1 2 -5.0000000000000000e-01 3.8773690368825378e+00 7.5163125506106869e+00 2.9089383860687008e+01 0 0 0 +83 1 3 3.8000000000000000e-01 2.7693721584663376e+00 8.0577951254617872e+00 2.9618529442270667e+01 0 0 0 +84 1 4 -3.8000000000000000e-01 1.9032826155743796e+00 8.5413613600200495e+00 2.8901325271017384e+01 0 0 0 +85 1 1 -2.0000000000000001e-01 2.6228957538479603e+00 8.0363316880930729e+00 3.1162915286080683e+01 0 0 0 +86 1 1 -2.0000000000000001e-01 1.1701237527090560e+00 8.2880393052143386e+00 3.1628735131443925e+01 0 0 0 +87 1 1 -2.0000000000000001e-01 8.2444066840718078e-01 7.5728042241797011e+00 3.2967416060239096e+01 0 0 0 +88 1 1 -2.0000000000000001e-01 -6.5790172891889420e-01 7.6997482584312902e+00 3.3345650643634769e+01 0 0 0 +89 1 3 4.5000000000000001e-01 -9.5305756066952585e-01 6.9652656679083451e+00 3.4619990584543409e+01 0 0 0 +90 1 7 -5.0000000000000000e-01 -1.8860236679235358e+00 7.3952080397633608e+00 3.5332242838905231e+01 0 0 0 +100 1 5 1.0000000000000001e-01 4.4415466077509231e+00 5.4008678691861034e+00 2.7402119084133727e+01 0 0 0 +101 1 5 1.0000000000000001e-01 5.8954265971751401e+00 6.3878900433495316e+00 2.7553492790700076e+01 0 0 0 +102 1 5 1.0000000000000001e-01 3.0196925829949315e+00 7.5197406993730755e+00 2.7093328699272547e+01 0 0 0 +103 1 5 1.0000000000000001e-01 4.4884717026063718e+00 8.5007320047909509e+00 2.7311264914552350e+01 0 0 0 +104 1 6 2.8000000000000003e-01 4.5732077566801790e+00 7.1582682396479065e+00 2.9762101898780962e+01 0 0 0 +105 1 5 1.0000000000000001e-01 3.2708047031880092e+00 8.8123406592131222e+00 3.1629171853165499e+01 0 0 0 +106 1 5 1.0000000000000001e-01 2.9646207875213100e+00 7.0615714719791525e+00 3.1578158107942095e+01 0 0 0 +107 1 5 1.0000000000000001e-01 9.9274180308435422e-01 9.3753839483813159e+00 3.1732388167246366e+01 0 0 0 +108 1 5 1.0000000000000001e-01 4.5466945882350907e-01 7.9504877796331206e+00 3.0860587307474407e+01 0 0 0 +109 1 5 1.0000000000000001e-01 1.4294928992541407e+00 7.9540511372638809e+00 3.3814103038833252e+01 0 0 0 +110 1 5 1.0000000000000001e-01 1.0564040494099796e+00 6.4924058623046497e+00 3.2896164893311997e+01 0 0 0 +111 1 5 1.0000000000000001e-01 -9.4388179214842605e-01 8.7658654763014141e+00 3.3466241415385078e+01 0 0 0 +112 1 5 1.0000000000000001e-01 -1.2993606401557207e+00 7.2900848004693373e+00 3.2535893370000572e+01 0 0 0 +113 1 7 -5.0000000000000000e-01 -2.7103173558319760e-01 5.9527753049017980e+00 3.4899450204767710e+01 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 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +114 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +115 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +116 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +117 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +42 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +63 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +65 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +66 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +67 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +68 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +69 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +33 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +35 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +39 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +40 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +55 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +57 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +58 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +59 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +60 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +62 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +45 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +46 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +47 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +49 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +50 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +51 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +52 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +53 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +54 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +70 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +71 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +72 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +73 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +74 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +75 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +76 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +77 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +78 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +79 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +91 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +92 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +93 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +94 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +95 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +96 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +97 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +98 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +99 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +80 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +81 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +82 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +83 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +84 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +85 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +86 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +87 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +88 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +89 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +90 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +100 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +101 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +102 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +103 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +104 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +105 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +106 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +107 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +108 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +109 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +110 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +111 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +112 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +113 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 16 +3 2 1 17 +4 3 1 114 +5 1 2 3 +6 2 2 18 +7 2 2 19 +8 1 3 4 +9 2 3 20 +10 2 3 21 +11 1 4 5 +12 2 4 22 +13 2 4 23 +14 1 5 6 +15 2 5 24 +16 2 5 25 +17 4 6 7 +18 2 6 26 +19 2 6 27 +20 5 7 8 +21 6 7 28 +22 7 8 9 +23 10 115 114 +24 10 116 114 +25 10 117 114 +26 1 41 42 +27 2 41 62 +28 2 41 63 +29 1 42 43 +30 2 42 64 +31 2 42 65 +32 4 43 44 +33 2 43 66 +34 2 43 67 +35 5 44 45 +36 6 44 68 +37 8 10 8 +38 1 10 11 +39 2 10 29 +40 2 10 30 +41 1 11 12 +42 2 11 31 +43 2 11 32 +44 1 12 13 +45 2 12 33 +46 2 12 34 +47 8 13 14 +48 2 13 35 +49 2 13 36 +50 7 14 15 +51 5 37 14 +52 6 37 55 +53 4 38 37 +54 1 38 39 +55 2 38 56 +56 2 38 57 +57 1 39 40 +58 2 39 58 +59 2 39 59 +60 1 40 41 +61 2 40 60 +62 2 40 61 +63 7 45 46 +64 8 47 45 +65 1 47 48 +66 2 47 69 +67 2 47 70 +68 1 48 49 +69 2 48 71 +70 2 48 72 +71 1 49 50 +72 2 49 73 +73 2 49 74 +74 8 50 53 +75 2 50 51 +76 2 50 52 +77 7 53 54 +78 5 75 53 +79 6 75 91 +80 4 76 75 +81 1 76 77 +82 2 76 92 +83 2 76 93 +84 1 77 78 +85 2 77 94 +86 2 77 95 +87 1 78 79 +88 2 78 96 +89 2 78 97 +90 1 79 80 +91 2 79 98 +92 2 79 99 +93 1 80 81 +94 2 80 100 +95 2 80 101 +96 4 81 82 +97 2 81 102 +98 2 81 103 +99 5 82 83 +100 6 82 104 +101 7 83 84 +102 8 85 83 +103 1 85 86 +104 2 85 105 +105 2 85 106 +106 1 86 87 +107 2 86 107 +108 2 86 108 +109 1 87 88 +110 2 87 109 +111 2 87 110 +112 8 88 89 +113 2 88 111 +114 2 88 112 +115 9 89 90 +116 9 89 113 + +Angles + +1 1 2 1 16 +2 1 2 1 17 +3 2 2 1 114 +4 3 16 1 17 +5 4 16 1 114 +6 4 17 1 114 +7 5 1 2 3 +8 1 1 2 18 +9 1 1 2 19 +10 1 3 2 18 +11 1 3 2 19 +12 3 18 2 19 +13 5 2 3 4 +14 1 2 3 20 +15 1 2 3 21 +16 1 4 3 20 +17 1 4 3 21 +18 3 20 3 21 +19 5 3 4 5 +20 1 3 4 22 +21 1 3 4 23 +22 1 5 4 22 +23 1 5 4 23 +24 3 22 4 23 +25 5 4 5 6 +26 1 4 5 24 +27 1 4 5 25 +28 1 6 5 24 +29 1 6 5 25 +30 3 24 5 25 +31 6 5 6 7 +32 1 5 6 26 +33 1 5 6 27 +34 7 7 6 26 +35 7 7 6 27 +36 3 26 6 27 +37 8 6 7 8 +38 9 6 7 28 +39 10 8 7 28 +40 11 7 8 9 +41 12 10 8 7 +42 13 10 8 9 +43 18 1 114 115 +44 18 1 114 116 +45 18 1 114 117 +46 19 115 114 116 +47 19 115 114 117 +48 19 116 114 117 +49 5 40 41 42 +50 1 40 41 62 +51 1 40 41 63 +52 1 42 41 62 +53 1 42 41 63 +54 3 62 41 63 +55 5 41 42 43 +56 1 41 42 64 +57 1 41 42 65 +58 1 43 42 64 +59 1 43 42 65 +60 3 64 42 65 +61 6 42 43 44 +62 1 42 43 66 +63 1 42 43 67 +64 7 44 43 66 +65 7 44 43 67 +66 3 66 43 67 +67 8 43 44 45 +68 9 43 44 68 +69 10 45 44 68 +70 14 11 10 8 +71 15 8 10 29 +72 15 8 10 30 +73 1 11 10 29 +74 1 11 10 30 +75 3 29 10 30 +76 5 10 11 12 +77 1 10 11 31 +78 1 10 11 32 +79 1 12 11 31 +80 1 12 11 32 +81 3 31 11 32 +82 5 11 12 13 +83 1 11 12 33 +84 1 11 12 34 +85 1 13 12 33 +86 1 13 12 34 +87 3 33 12 34 +88 14 12 13 14 +89 1 12 13 35 +90 1 12 13 36 +91 15 14 13 35 +92 15 14 13 36 +93 3 35 13 36 +94 13 13 14 15 +95 12 13 14 37 +96 11 37 14 15 +97 8 38 37 14 +98 10 14 37 55 +99 9 38 37 55 +100 6 39 38 37 +101 7 37 38 56 +102 7 37 38 57 +103 1 39 38 56 +104 1 39 38 57 +105 3 56 38 57 +106 5 38 39 40 +107 1 38 39 58 +108 1 38 39 59 +109 1 40 39 58 +110 1 40 39 59 +111 3 58 39 59 +112 5 39 40 41 +113 1 39 40 60 +114 1 39 40 61 +115 1 41 40 60 +116 1 41 40 61 +117 3 60 40 61 +118 11 44 45 46 +119 12 47 45 44 +120 13 47 45 46 +121 14 48 47 45 +122 15 45 47 69 +123 15 45 47 70 +124 1 48 47 69 +125 1 48 47 70 +126 3 69 47 70 +127 5 47 48 49 +128 1 47 48 71 +129 1 47 48 72 +130 1 49 48 71 +131 1 49 48 72 +132 3 71 48 72 +133 5 48 49 50 +134 1 48 49 73 +135 1 48 49 74 +136 1 50 49 73 +137 1 50 49 74 +138 3 73 49 74 +139 14 49 50 53 +140 1 49 50 51 +141 1 49 50 52 +142 15 53 50 51 +143 15 53 50 52 +144 3 51 50 52 +145 13 50 53 54 +146 12 50 53 75 +147 11 75 53 54 +148 8 76 75 53 +149 10 53 75 91 +150 9 76 75 91 +151 6 77 76 75 +152 7 75 76 92 +153 7 75 76 93 +154 1 77 76 92 +155 1 77 76 93 +156 3 92 76 93 +157 5 76 77 78 +158 1 76 77 94 +159 1 76 77 95 +160 1 78 77 94 +161 1 78 77 95 +162 3 94 77 95 +163 5 77 78 79 +164 1 77 78 96 +165 1 77 78 97 +166 1 79 78 96 +167 1 79 78 97 +168 3 96 78 97 +169 5 78 79 80 +170 1 78 79 98 +171 1 78 79 99 +172 1 80 79 98 +173 1 80 79 99 +174 3 98 79 99 +175 5 79 80 81 +176 1 79 80 100 +177 1 79 80 101 +178 1 81 80 100 +179 1 81 80 101 +180 3 100 80 101 +181 6 80 81 82 +182 1 80 81 102 +183 1 80 81 103 +184 7 82 81 102 +185 7 82 81 103 +186 3 102 81 103 +187 8 81 82 83 +188 9 81 82 104 +189 10 83 82 104 +190 11 82 83 84 +191 12 85 83 82 +192 13 85 83 84 +193 14 86 85 83 +194 15 83 85 105 +195 15 83 85 106 +196 1 86 85 105 +197 1 86 85 106 +198 3 105 85 106 +199 5 85 86 87 +200 1 85 86 107 +201 1 85 86 108 +202 1 87 86 107 +203 1 87 86 108 +204 3 107 86 108 +205 5 86 87 88 +206 1 86 87 109 +207 1 86 87 110 +208 1 88 87 109 +209 1 88 87 110 +210 3 109 87 110 +211 14 87 88 89 +212 1 87 88 111 +213 1 87 88 112 +214 15 89 88 111 +215 15 89 88 112 +216 3 111 88 112 +217 16 88 89 90 +218 16 88 89 113 +219 17 90 89 113 + +Dihedrals + +1 2 16 1 2 18 +2 2 16 1 2 19 +3 2 17 1 2 18 +4 2 17 1 2 19 +5 5 2 1 114 115 +6 5 2 1 114 116 +7 5 2 1 114 117 +8 6 16 1 114 115 +9 6 16 1 114 116 +10 6 16 1 114 117 +11 6 17 1 114 115 +12 6 17 1 114 116 +13 6 17 1 114 117 +14 1 3 2 1 16 +15 1 3 2 1 17 +16 3 3 2 1 114 +17 4 18 2 1 114 +18 4 19 2 1 114 +19 7 1 2 3 4 +20 1 1 2 3 20 +21 1 1 2 3 21 +22 2 18 2 3 20 +23 2 18 2 3 21 +24 2 19 2 3 20 +25 2 19 2 3 21 +26 1 4 3 2 18 +27 1 4 3 2 19 +28 7 2 3 4 5 +29 1 2 3 4 22 +30 1 2 3 4 23 +31 2 20 3 4 22 +32 2 20 3 4 23 +33 2 21 3 4 22 +34 2 21 3 4 23 +35 1 5 4 3 20 +36 1 5 4 3 21 +37 7 3 4 5 6 +38 1 3 4 5 24 +39 1 3 4 5 25 +40 2 22 4 5 24 +41 2 22 4 5 25 +42 2 23 4 5 24 +43 2 23 4 5 25 +44 1 6 5 4 22 +45 1 6 5 4 23 +46 8 4 5 6 7 +47 1 4 5 6 26 +48 1 4 5 6 27 +49 2 24 5 6 26 +50 2 24 5 6 27 +51 2 25 5 6 26 +52 2 25 5 6 27 +53 9 7 6 5 24 +54 9 7 6 5 25 +55 10 5 6 7 8 +56 11 5 6 7 28 +57 12 26 6 7 8 +58 13 26 6 7 28 +59 12 27 6 7 8 +60 13 27 6 7 28 +61 14 6 7 8 9 +62 15 6 7 8 10 +63 16 28 7 8 9 +64 17 28 7 8 10 +65 1 42 41 40 60 +66 1 42 41 40 61 +67 7 40 41 42 43 +68 1 40 41 42 64 +69 1 40 41 42 65 +70 2 62 41 42 64 +71 2 62 41 42 65 +72 2 63 41 42 64 +73 2 63 41 42 65 +74 1 43 42 41 62 +75 1 43 42 41 63 +76 8 41 42 43 44 +77 1 41 42 43 66 +78 1 41 42 43 67 +79 2 64 42 43 66 +80 2 64 42 43 67 +81 2 65 42 43 66 +82 2 65 42 43 67 +83 9 44 43 42 64 +84 9 44 43 42 65 +85 10 42 43 44 45 +86 11 42 43 44 68 +87 12 66 43 44 45 +88 13 66 43 44 68 +89 12 67 43 44 45 +90 13 67 43 44 68 +91 14 43 44 45 46 +92 15 43 44 45 47 +93 16 68 44 45 46 +94 17 68 44 45 47 +95 18 11 10 8 7 +96 19 29 10 8 7 +97 19 30 10 8 7 +98 20 11 10 8 9 +99 21 29 10 8 9 +100 21 30 10 8 9 +101 23 8 10 11 31 +102 23 8 10 11 32 +103 2 29 10 11 31 +104 2 29 10 11 32 +105 2 30 10 11 31 +106 2 30 10 11 32 +107 22 12 11 10 8 +108 1 12 11 10 29 +109 1 12 11 10 30 +110 7 10 11 12 13 +111 1 10 11 12 33 +112 1 10 11 12 34 +113 2 31 11 12 33 +114 2 31 11 12 34 +115 2 32 11 12 33 +116 2 32 11 12 34 +117 1 13 12 11 31 +118 1 13 12 11 32 +119 22 11 12 13 14 +120 1 11 12 13 35 +121 1 11 12 13 36 +122 2 33 12 13 35 +123 2 33 12 13 36 +124 2 34 12 13 35 +125 2 34 12 13 36 +126 23 14 13 12 33 +127 23 14 13 12 34 +128 20 12 13 14 15 +129 18 12 13 14 37 +130 21 35 13 14 15 +131 19 35 13 14 37 +132 21 36 13 14 15 +133 19 36 13 14 37 +134 15 38 37 14 13 +135 17 55 37 14 13 +136 14 38 37 14 15 +137 16 55 37 14 15 +138 10 39 38 37 14 +139 12 56 38 37 14 +140 12 57 38 37 14 +141 11 39 38 37 55 +142 13 56 38 37 55 +143 13 57 38 37 55 +144 9 37 38 39 58 +145 9 37 38 39 59 +146 2 56 38 39 58 +147 2 56 38 39 59 +148 2 57 38 39 58 +149 2 57 38 39 59 +150 8 40 39 38 37 +151 1 40 39 38 56 +152 1 40 39 38 57 +153 7 38 39 40 41 +154 1 38 39 40 60 +155 1 38 39 40 61 +156 2 58 39 40 60 +157 2 58 39 40 61 +158 2 59 39 40 60 +159 2 59 39 40 61 +160 1 41 40 39 58 +161 1 41 40 39 59 +162 7 39 40 41 42 +163 1 39 40 41 62 +164 1 39 40 41 63 +165 2 60 40 41 62 +166 2 60 40 41 63 +167 2 61 40 41 62 +168 2 61 40 41 63 +169 18 48 47 45 44 +170 19 69 47 45 44 +171 19 70 47 45 44 +172 20 48 47 45 46 +173 21 69 47 45 46 +174 21 70 47 45 46 +175 23 45 47 48 71 +176 23 45 47 48 72 +177 2 69 47 48 71 +178 2 69 47 48 72 +179 2 70 47 48 71 +180 2 70 47 48 72 +181 22 49 48 47 45 +182 1 49 48 47 69 +183 1 49 48 47 70 +184 7 47 48 49 50 +185 1 47 48 49 73 +186 1 47 48 49 74 +187 2 71 48 49 73 +188 2 71 48 49 74 +189 2 72 48 49 73 +190 2 72 48 49 74 +191 1 50 49 48 71 +192 1 50 49 48 72 +193 22 48 49 50 53 +194 1 48 49 50 51 +195 1 48 49 50 52 +196 2 73 49 50 51 +197 2 73 49 50 52 +198 2 74 49 50 51 +199 2 74 49 50 52 +200 23 53 50 49 73 +201 23 53 50 49 74 +202 20 49 50 53 54 +203 18 49 50 53 75 +204 21 51 50 53 54 +205 19 51 50 53 75 +206 21 52 50 53 54 +207 19 52 50 53 75 +208 15 76 75 53 50 +209 17 91 75 53 50 +210 14 76 75 53 54 +211 16 91 75 53 54 +212 10 77 76 75 53 +213 12 92 76 75 53 +214 12 93 76 75 53 +215 11 77 76 75 91 +216 13 92 76 75 91 +217 13 93 76 75 91 +218 9 75 76 77 94 +219 9 75 76 77 95 +220 2 92 76 77 94 +221 2 92 76 77 95 +222 2 93 76 77 94 +223 2 93 76 77 95 +224 8 78 77 76 75 +225 1 78 77 76 92 +226 1 78 77 76 93 +227 7 76 77 78 79 +228 1 76 77 78 96 +229 1 76 77 78 97 +230 2 94 77 78 96 +231 2 94 77 78 97 +232 2 95 77 78 96 +233 2 95 77 78 97 +234 1 79 78 77 94 +235 1 79 78 77 95 +236 7 77 78 79 80 +237 1 77 78 79 98 +238 1 77 78 79 99 +239 2 96 78 79 98 +240 2 96 78 79 99 +241 2 97 78 79 98 +242 2 97 78 79 99 +243 1 80 79 78 96 +244 1 80 79 78 97 +245 7 78 79 80 81 +246 1 78 79 80 100 +247 1 78 79 80 101 +248 2 98 79 80 100 +249 2 98 79 80 101 +250 2 99 79 80 100 +251 2 99 79 80 101 +252 1 81 80 79 98 +253 1 81 80 79 99 +254 8 79 80 81 82 +255 1 79 80 81 102 +256 1 79 80 81 103 +257 2 100 80 81 102 +258 2 100 80 81 103 +259 2 101 80 81 102 +260 2 101 80 81 103 +261 9 82 81 80 100 +262 9 82 81 80 101 +263 10 80 81 82 83 +264 11 80 81 82 104 +265 12 102 81 82 83 +266 13 102 81 82 104 +267 12 103 81 82 83 +268 13 103 81 82 104 +269 14 81 82 83 84 +270 15 81 82 83 85 +271 16 104 82 83 84 +272 17 104 82 83 85 +273 18 86 85 83 82 +274 19 105 85 83 82 +275 19 106 85 83 82 +276 20 86 85 83 84 +277 21 105 85 83 84 +278 21 106 85 83 84 +279 23 83 85 86 107 +280 23 83 85 86 108 +281 2 105 85 86 107 +282 2 105 85 86 108 +283 2 106 85 86 107 +284 2 106 85 86 108 +285 22 87 86 85 83 +286 1 87 86 85 105 +287 1 87 86 85 106 +288 7 85 86 87 88 +289 1 85 86 87 109 +290 1 85 86 87 110 +291 2 107 86 87 109 +292 2 107 86 87 110 +293 2 108 86 87 109 +294 2 108 86 87 110 +295 1 88 87 86 107 +296 1 88 87 86 108 +297 22 86 87 88 89 +298 1 86 87 88 111 +299 1 86 87 88 112 +300 2 109 87 88 111 +301 2 109 87 88 112 +302 2 110 87 88 111 +303 2 110 87 88 112 +304 23 89 88 87 109 +305 23 89 88 87 110 +306 24 87 88 89 90 +307 24 87 88 89 113 +308 25 111 88 89 90 +309 25 111 88 89 113 +310 25 112 88 89 90 +311 25 112 88 89 113 + +Impropers + +1 1 8 7 6 28 +2 2 10 8 7 9 +3 1 45 44 43 68 +4 2 13 14 37 15 +5 1 14 37 38 55 +6 2 47 45 44 46 +7 2 50 53 75 54 +8 1 53 75 76 91 +9 1 83 82 81 104 +10 2 85 83 82 84 +11 3 88 89 90 113 diff --git a/tools/msi2lmp/test/reference/phen3_cff97-class1.data b/tools/msi2lmp/test/reference/phen3_cff97-class1.data new file mode 100644 index 0000000000..e8d4281810 --- /dev/null +++ b/tools/msi2lmp/test/reference/phen3_cff97-class1.data @@ -0,0 +1,258 @@ +LAMMPS data file from msi2lmp v3.8 for phen3_cff97-class1 + + 23 atoms + 23 bonds + 39 angles + 54 dihedrals + 7 impropers + + 7 atom types + 9 bond types + 16 angle types + 19 dihedral types + 3 improper types + + -0.983345032 4.119415522 xlo xhi + -6.480008125 2.846019268 ylo yhi + -3.215474367 1.416701555 zlo zhi + +Masses + + 1 14.006700 + 2 1.007970 + 3 12.011150 + 4 1.007970 + 5 12.011150 + 6 15.999400 + 7 12.011150 + +Pair Coeffs + + 1 0.1669999743 3.5012320066 + 2 0.0000000000 0.0000000000 + 3 0.1599999990 3.4745050026 + 4 0.0380000011 2.4499714540 + 5 0.1479999981 3.6170487995 + 6 0.2280000124 2.8597848722 + 7 0.1479999981 3.6170487995 + +Bond Coeffs + + 1 356.5988 1.4700 + 2 457.4592 1.0260 + 3 340.6175 1.1050 + 4 283.0924 1.5200 + 5 322.7158 1.5260 + 6 540.0000 1.2500 + 7 283.0924 1.5100 + 8 480.0000 1.3400 + 9 363.4164 1.0800 + +Angle Coeffs + + 1 41.6000 110.0000 + 2 36.0000 105.5000 + 3 57.3000 109.5000 + 4 50.0000 109.5000 + 5 50.0000 109.5000 + 6 45.0000 109.5000 + 7 44.4000 110.0000 + 8 46.6000 110.5000 + 9 68.0000 120.0000 + 10 145.0000 123.0000 + 11 46.6000 110.5000 + 12 39.5000 106.4000 + 13 44.4000 110.0000 + 14 44.2000 120.0000 + 15 90.0000 120.0000 + 16 37.0000 120.0000 + +Dihedral Coeffs + + 1 0.0889 1 3 + 2 0.0889 1 3 + 3 0.0889 1 3 + 4 0.0000 1 0 + 5 0.0000 1 0 + 6 0.0000 1 0 + 7 0.1581 1 3 + 8 0.1581 1 3 + 9 0.1581 1 3 + 10 0.1581 1 3 + 11 0.1581 1 3 + 12 0.1581 1 3 + 13 0.0000 1 2 + 14 0.0000 1 2 + 15 3.0000 -1 2 + 16 3.0000 -1 2 + 17 3.0000 -1 2 + 18 3.0000 -1 2 + 19 3.0000 -1 2 + +Improper Coeffs + + 1 11.6000 -1 2 + 2 0.3700 -1 2 + 3 0.3700 -1 2 + +Atoms + + 1 1 1 -0.045000 0.109592088 -0.199880913 0.000000478 + 2 1 2 0.280000 -0.124733858 -1.202872038 -0.000001981 + 3 1 2 0.280000 -0.285811990 0.244572327 0.840843439 + 4 1 2 0.280000 -0.285812497 0.244576558 -0.840839982 + 5 1 3 -0.078000 1.560634732 -0.038402185 0.000000465 + 6 1 4 0.053000 1.972637177 -0.500293911 0.916701555 + 7 1 5 0.297400 1.942531705 1.422506809 0.000000450 + 8 1 6 -0.533700 3.187694550 1.672445178 0.000000438 + 9 1 6 -0.533700 1.070737839 2.346019268 0.000000449 + 10 1 3 -0.106000 2.174581766 -0.718786478 -1.261021852 + 11 1 4 0.053000 1.839982390 -0.182426706 -2.172762394 + 12 1 4 0.053000 3.272250891 -0.569177628 -1.261509657 + 13 1 7 0.000000 1.889680982 -2.218492746 -1.435816169 + 14 1 7 -0.130530 0.737977445 -2.629161119 -2.116767168 + 15 1 4 0.130530 0.061427273 -1.894254208 -2.533302307 + 16 1 7 -0.130530 0.424228579 -3.980331659 -2.214080095 + 17 1 4 0.130530 -0.483345032 -4.285143852 -2.715474367 + 18 1 7 -0.130530 1.268485427 -4.931880474 -1.646431088 + 19 1 4 0.130530 1.020345688 -5.980008125 -1.718327641 + 20 1 7 -0.130530 2.423752546 -4.531005859 -0.977356374 + 21 1 4 0.130530 3.074717045 -5.268786907 -0.531340718 + 22 1 7 -0.130530 2.733307123 -3.177516222 -0.869901538 + 23 1 4 0.130530 3.619415522 -2.873045444 -0.331384182 + +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 7 8 + 16 7 5 10 11 + 17 7 5 10 12 + 18 11 5 10 13 + 19 12 11 10 12 + 20 13 11 10 13 + 21 13 12 10 13 + 22 14 10 13 14 + 23 14 10 13 22 + 24 15 14 13 22 + 25 16 15 14 13 + 26 15 13 14 16 + 27 16 15 14 16 + 28 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 11 11 10 5 7 + 23 11 12 10 5 7 + 24 12 7 5 10 13 + 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 17 15 14 13 22 + 34 18 22 13 14 16 + 35 16 10 13 22 20 + 36 15 10 13 22 23 + 37 18 14 13 22 20 + 38 17 23 22 13 14 + 39 17 17 16 14 13 + 40 18 13 14 16 18 + 41 19 15 14 16 17 + 42 17 15 14 16 18 + 43 17 19 18 16 14 + 44 18 14 16 18 20 + 45 19 17 16 18 19 + 46 17 17 16 18 20 + 47 17 21 20 18 16 + 48 18 16 18 20 22 + 49 19 19 18 20 21 + 50 17 19 18 20 22 + 51 17 23 22 20 18 + 52 18 18 20 22 13 + 53 19 21 20 22 23 + 54 17 21 20 22 13 + +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/phen3_cff97-class1.data2 b/tools/msi2lmp/test/reference/phen3_cff97-class1.data2 new file mode 100644 index 0000000000..46b6ec91e9 --- /dev/null +++ b/tools/msi2lmp/test/reference/phen3_cff97-class1.data2 @@ -0,0 +1,282 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 44 + +23 atoms +7 atom types +23 bonds +9 bond types +39 angles +16 angle types +54 dihedrals +19 dihedral types +7 impropers +3 improper types + +-9.8334503200000001e-01 4.1194155219999997e+00 xlo xhi +-6.4800081250000003e+00 2.8460192680000000e+00 ylo yhi +-3.2154743670000001e+00 1.4167015549999999e+00 zlo zhi + +Masses + +1 14.0067 +2 1.00797 +3 12.0112 +4 1.00797 +5 12.0112 +6 15.9994 +7 12.0112 + +Pair Coeffs + +1 0.167 3.50123 +2 0 0 +3 0.16 3.47451 +4 0.038 2.44997 +5 0.148 3.61705 +6 0.228 2.85978 +7 0.148 3.61705 + +Bond Coeffs + +1 356.599 1.47 +2 457.459 1.026 +3 340.618 1.105 +4 283.092 1.52 +5 322.716 1.526 +6 540 1.25 +7 283.092 1.51 +8 480 1.34 +9 363.416 1.08 + +Angle Coeffs + +1 41.6 110 +2 36 105.5 +3 57.3 109.5 +4 50 109.5 +5 50 109.5 +6 45 109.5 +7 44.4 110 +8 46.6 110.5 +9 68 120 +10 145 123 +11 46.6 110.5 +12 39.5 106.4 +13 44.4 110 +14 44.2 120 +15 90 120 +16 37 120 + +Dihedral Coeffs + +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 0.1581 1 3 +8 0.1581 1 3 +9 0.1581 1 3 +10 0.1581 1 3 +11 0.1581 1 3 +12 0.1581 1 3 +13 0 1 2 +14 0 1 2 +15 3 -1 2 +16 3 -1 2 +17 3 -1 2 +18 3 -1 2 +19 3 -1 2 + +Improper Coeffs + +1 11.6 -1 2 +2 0.37 -1 2 +3 0.37 -1 2 + +Atoms + +1 1 1 -4.4999999999999998e-02 4.4383377760609055e-01 9.3529621367154800e-02 4.2472692728145883e-02 0 0 0 +2 1 2 2.8000000000000003e-01 -3.7610901843993866e-01 -5.2027432419078867e-01 2.5566270234685291e-02 0 0 0 +3 1 2 2.8000000000000003e-01 3.1154080580149707e-01 8.7748395270313084e-01 6.6197494212506724e-01 0 0 0 +4 1 2 2.8000000000000003e-01 3.0616269150114883e-01 1.0159249276077778e+00 -2.3413071660736429e-01 0 0 0 +5 1 3 -7.8000000000000000e-02 1.8040023570330670e+00 -3.4950274729470915e-01 1.2016082830607204e-02 0 0 0 +6 1 4 5.2999999999999999e-02 2.1397831482330849e+00 -8.2951540461971540e-01 9.5217465992248274e-01 0 0 0 +7 1 5 2.9740000000000000e-01 1.5970512640712546e+00 1.0112181624422094e+00 6.7919448040535575e-03 0 0 0 +8 1 6 -5.3369999999999995e-01 2.3586408920196940e+00 1.9422780493809306e+00 -1.4768176857741837e-02 0 0 0 +9 1 6 -5.3369999999999995e-01 3.0616269150114894e-01 1.0159249276077780e+00 -2.3413071660736431e-01 0 0 0 +10 1 3 -1.0600000000000000e-01 2.2838228922613606e+00 -8.3152528830974193e-01 -1.3421130120346356e+00 0 0 0 +11 1 4 5.2999999999999999e-02 1.8490713132789456e+00 -2.0517913692827638e-01 -2.1425644978572103e+00 0 0 0 +12 1 4 5.2999999999999999e-02 3.3651275102044358e+00 -6.8157012690490881e-01 -1.4210694655303691e+00 0 0 0 +13 1 7 0.0000000000000000e+00 1.9104671394717871e+00 -2.2824174034863969e+00 -1.5271364923717932e+00 0 0 0 +14 1 7 -1.3053000000000001e-01 8.1716237428224414e-01 -2.6713938409510907e+00 -2.1317260874129107e+00 0 0 0 +15 1 4 1.3053000000000001e-01 1.4381888619033692e-01 -1.9476227832883477e+00 -2.5765751735685876e+00 0 0 0 +16 1 7 -1.3053000000000001e-01 4.7742453503786225e-01 -3.9780745863877987e+00 -2.2215637809749915e+00 0 0 0 +17 1 4 1.3053000000000001e-01 -4.3011717316381526e-01 -4.2813175651722624e+00 -2.7145658650445861e+00 0 0 0 +18 1 7 -1.3053000000000001e-01 1.2925323669117965e+00 -4.8814166344131884e+00 -1.6397741335417644e+00 0 0 0 +19 1 4 1.3053000000000001e-01 1.0305623173017204e+00 -5.9290561764276717e+00 -1.6999397628331958e+00 0 0 0 +20 1 7 -1.3053000000000001e-01 2.3649148316507564e+00 -4.5028529385495277e+00 -9.8564853232383332e-01 0 0 0 +21 1 4 1.3053000000000001e-01 3.0078981843784272e+00 -5.2303898574170331e+00 -4.7000751130828416e-01 0 0 0 +22 1 7 -1.3053000000000001e-01 2.6795724658503821e+00 -3.1983718959390184e+00 -8.9361781935964046e-01 0 0 0 +23 1 4 1.3053000000000001e-01 3.5209511380167151e+00 -2.8872252648285079e+00 -3.2043508741077048e-01 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 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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 8 14 16 +16 9 15 14 +17 8 16 18 +18 9 17 16 +19 8 18 20 +20 9 19 18 +21 8 20 22 +22 9 21 20 +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 7 8 +16 7 5 10 11 +17 7 5 10 12 +18 11 5 10 13 +19 12 11 10 12 +20 13 11 10 13 +21 13 12 10 13 +22 14 10 13 14 +23 14 10 13 22 +24 15 14 13 22 +25 16 15 14 13 +26 15 13 14 16 +27 16 15 14 16 +28 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..2ace6b6926 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class1.data @@ -0,0 +1,49 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + +Pair Coeffs + + 1 0.1520725945 3.1506561105 + 2 0.0000000000 0.0000000000 + +Bond Coeffs + + 1 540.6336 0.9570 + +Angle Coeffs + + 1 50.0000 104.5200 + +Atoms + + 1 1 1 -0.834000 5.000000000 5.000000000 5.000000000 + 2 1 2 0.417000 4.000000000 5.000000000 5.000000000 + 3 1 2 0.417000 5.000000000 4.000000000 5.000000000 + +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..fed942ccfe --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class1.data2 @@ -0,0 +1,51 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 21 + +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 + +1 0.152073 3.15066 +2 0 0 + +Bond Coeffs + +1 540.634 0.957 + +Angle Coeffs + +1 50 104.52 + +Atoms + +1 1 1 -8.3399999999999996e-01 4.9243617135708035e+00 4.9243617135708035e+00 5.0000000000000000e+00 0 0 0 +2 1 2 4.1699999999999998e-01 3.9759569645562172e+00 5.0996813218729828e+00 5.0000000000000000e+00 0 0 0 +3 1 2 4.1699999999999998e-01 5.0996813218729828e+00 3.9759569645562172e+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..3092bad2a9 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class2b.data @@ -0,0 +1,57 @@ +LAMMPS data file from msi2lmp v3.8 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 + 2 1.007970 + +Pair Coeffs + + 1 0.2740000000 3.6080000000 + 2 0.0130000000 1.0980000000 + +Bond Coeffs + + 1 0.9700 563.2800 -1428.2200 1902.1200 + +Angle Coeffs + + 1 103.7000 49.8400 -11.6000 -8.0000 + +BondBond Coeffs + + 1 -9.5000 0.9700 0.9700 + +BondAngle Coeffs + + 1 22.3500 22.3500 0.9700 0.9700 + +Atoms + + 1 1 1 -0.834000 5.000000000 5.000000000 5.000000000 + 2 1 2 0.417000 4.000000000 5.000000000 5.000000000 + 3 1 2 0.417000 5.000000000 4.000000000 5.000000000 + +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..b24c1dd783 --- /dev/null +++ b/tools/msi2lmp/test/reference/water-class2b.data2 @@ -0,0 +1,59 @@ +LAMMPS data file via write_data, version 8 Jul 2013-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 + +1 0.274 3.608 +2 0.013 1.098 + +Bond Coeffs + +1 0.97 563.28 -1428.22 1902.12 + +Angle Coeffs + +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 + +1 1 1 -8.3399999999999996e-01 4.9325083652589568e+00 4.9325083652589568e+00 5.0000000000000000e+00 0 0 0 +2 1 2 4.1699999999999998e-01 3.9718836387945160e+00 5.0956079959465290e+00 5.0000000000000000e+00 0 0 0 +3 1 2 4.1699999999999998e-01 5.0956079959465290e+00 3.9718836387945160e+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..d1ec498670 --- /dev/null +++ b/tools/msi2lmp/test/runtests.sh @@ -0,0 +1,112 @@ +#!/bin/sh + +MSI2LMP_LIBRARY=../frc_files +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 $LAMMPS" + exit 1 +fi + +verbose=1 +counter=0 +errors=0 + +# Class1 tests with cvff +for m in hydrogen water h2-h2o ethane benzene naphthalene crambin nylon phen3_cff97 +do \ + before=$errors + ${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 + counter=$(expr $counter + 4) +done + +# Class1 tests with clayff +for m in PyAC_bulk +do \ + before=$errors + ${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 + counter=$(expr $counter + 4) +done + +# OPLS-AA tests +for m in ethane +do \ + before=$errors + ${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 + counter=$(expr $counter + 4) +done + +# Class2 tests with compass +for m in hydrogen ethane benzene naphthalene +do \ + before=$errors + ${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 + counter=$(expr $counter + 4) +done + +# Class2 tests with pcff +for m in water h2-h2o ethane benzene naphthalene +do \ + before=$errors + ${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 + counter=$(expr $counter + 4) +done + +echo "Total error count: $errors / $counter" +echo + diff --git a/tools/msi2lmp/test/test.input b/tools/msi2lmp/test/test.input new file mode 100644 index 0000000000..a87c4bed57 --- /dev/null +++ b/tools/msi2lmp/test/test.input @@ -0,0 +1,27 @@ +units real +atom_style full + +pair_style lj/cut/coul/cut 10.0 8.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style harmonic + +read_data crambin.lammps05 + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 + +# fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +# group peptide type <= 12 +# dump 1 peptide atom 10 dump.peptide + +run 10000 + 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