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BatchMin V5.5 1K Starting Time 18-Nov-98 09:50:53
Input filename: AGLYSL01.mmd
Output filename: AGLYSL01.mmd_opt
Turning on debug switch 601
Turning on debug switch 3
Atom-type file: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/atom.typ
Force field: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/f10.fld
BMFF_SERVER = /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/R10
BMFF process: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/R10/mmff_setup
MMFF (Merck Molecular Force Field) parameters are being taken from directory:
/.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/f10/
*** This calculation will use the MMFF94 force field ***
(gives pyramidal delocalized trigonal nitrogens)
(useful in energy minimization; preferred for molecular dynamics)
Supplementary parameter file: /.../merck.com/fs/product/IRIX/6.2/macromodel5.5/run/mmdat/f10/MMFFSUP.PAR
99 ATOM-TYPE DEFINITIONS READ FROM MMFFDEF.PAR
95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
99 VDW PARAMETERS READ FROM MMFFVDW.PAR
493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
End of .fld file encountered
Read 10 atoms. Structure name, if any, appears on next line:
[AGLYSL01,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 0
Numbers of high, medium and low quality bend parameters = 12 0 1
Numbers of high, medium and low quality torsion parameters = 10 0 4
Interactions examined: 36 of 36 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.268743080011D+02 0.2687431E+02 0.37E-06 0.14E-07
Stretch = 0.557613533126D+00 0.5576137E+00 0.78E-07 0.14E-06
Bend = 0.138425973656D+01 0.1384261E+01 0.10E-05 0.75E-06
Proper Torsion = -0.471337093593D+01 -0.4713371E+01 0.14E-06 0.29E-07
Out-of-Plane = 0.288242977749D-08 0.2882430E-08 0.15E-15 0.52E-07
Stretch-bend = 0.244414543716D+00 0.2444148E+00 0.28E-06 0.11E-05
Electrostatic = 0.266151451738D+02 0.2661514E+02 0.44E-06 0.17E-07
Van der Waals = 0.278624594692D+01 0.2786246E+01 0.12E-06 0.45E-07
Total Energy = 26.874 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[AMHTAR01,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 0
Numbers of high, medium and low quality bend parameters = 20 0 1
Numbers of high, medium and low quality torsion parameters = 24 0 5
Interactions examined: 64 of 64 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.661801081757D+02 0.6618011E+02 0.11E-05 0.16E-07
Stretch = 0.156386782708D+01 0.1563868E+01 0.20E-07 0.13E-07
Bend = 0.683749183311D+01 0.6837493E+01 0.16E-05 0.23E-06
Proper Torsion = 0.171171799465D+01 0.1711718E+01 0.21E-06 0.12E-06
Out-of-Plane = 0.224302494451D+00 0.2243025E+00 0.24E-07 0.11E-06
Stretch-bend = 0.527755918812D+00 0.5277551E+00 0.84E-06 0.16E-05
Electrostatic = 0.455361274453D+02 0.4553613E+02 0.16E-05 0.34E-07
Van der Waals = 0.977884466225D+01 0.9778845E+01 0.17E-06 0.17E-07
Total Energy = 66.180 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[AMPTRB10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 3
Numbers of high, medium and low quality bend parameters = 31 0 11
Numbers of high, medium and low quality torsion parameters = 9 0 43
Interactions examined: 120 of 120 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.187325914058D+02 -0.1873259E+02 0.36E-05 0.19E-06
Stretch = 0.242570661493D+01 0.2425707E+01 0.10E-07 0.41E-08
Bend = 0.935483922466D+01 0.9354842E+01 0.30E-05 0.32E-06
Proper Torsion = 0.774812408140D+01 0.7748126E+01 0.19E-05 0.25E-06
Out-of-Plane = 0.961781915312D+00 0.9617822E+00 0.18E-06 0.19E-06
Stretch-bend = 0.978634647272D+00 0.9786330E+00 0.16E-05 0.16E-05
Electrostatic = -0.665551625217D+02 -0.6655516E+02 0.20E-05 0.30E-07
Van der Waals = 0.263534846324D+02 0.2635348E+02 0.14E-05 0.54E-07
Total Energy = -18.733 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[ARGIND11,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 0
Numbers of high, medium and low quality bend parameters = 41 0 1
Numbers of high, medium and low quality torsion parameters = 51 0 6
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.207436363547D+03 -0.2074364E+03 0.80E-05 0.38E-07
Stretch = 0.494199944169D+01 0.4941999E+01 0.63E-08 0.13E-08
Bend = 0.104385745767D+02 0.1043858E+02 0.12E-05 0.11E-06
Proper Torsion = -0.246748719880D+01 -0.2467489E+01 0.18E-05 0.73E-06
Out-of-Plane = 0.226718483128D+01 0.2267185E+01 0.14E-06 0.62E-07
Stretch-bend = 0.250716364424D+00 0.2507159E+00 0.48E-06 0.19E-05
Electrostatic = -0.244496968807D+03 -0.2444970E+03 0.53E-05 0.22E-07
Van der Waals = 0.216296172442D+02 0.2162962E+02 0.45E-06 0.21E-07
Total Energy = -207.436 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[BAOXLM01,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 0 1
Numbers of high, medium and low quality bend parameters = 2 0 4
Numbers of high, medium and low quality torsion parameters = 0 0 4
Interactions examined: 15 of 15 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.278925681707D+03 0.2789257E+03 0.23E-04 0.81E-07
Stretch = 0.521492950944D+01 0.5214929E+01 0.41E-06 0.78E-07
Bend = 0.106615427305D+02 0.1066154E+02 0.11E-05 0.10E-06
Proper Torsion = 0.229293381376D-09 0.0000000E+00 0.23E-09 2.0
Out-of-Plane = 0.423462285625D-08 0.4234623E-08 0.46E-15 0.11E-06
Stretch-bend = 0.319891678626D+01 0.3198916E+01 0.59E-06 0.18E-06
Electrostatic = 0.257667876311D+03 0.2576679E+03 0.89E-06 0.34E-08
Van der Waals = 0.218241636507D+01 0.2182416E+01 0.74E-07 0.34E-07
Total Energy = 278.926 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[BBSPRT10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #3 from 4 atoms ---
-- O #6 is doubly bonded to atom S #3
-- O #5 is doubly bonded to atom S #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 5 4
Numbers of high, medium and low quality bend parameters = 21 9 13
Numbers of high, medium and low quality torsion parameters = 22 13 27
Interactions examined: 130 of 130 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.135538615305D+02 -0.1355386E+02 0.20E-05 0.15E-06
Stretch = 0.236723342489D+01 0.2367233E+01 0.15E-06 0.63E-07
Bend = 0.589776082134D+01 0.5897760E+01 0.43E-06 0.73E-07
Proper Torsion = -0.661899294936D+01 -0.6618994E+01 0.81E-06 0.12E-06
Out-of-Plane = 0.276486517772D-01 0.2764865E-01 0.20E-09 0.71E-08
Stretch-bend = 0.211939285676D-01 0.2119326E-01 0.67E-06 0.31E-04
Electrostatic = -0.306729639378D+02 -0.3067296E+02 0.17E-05 0.57E-07
Van der Waals = 0.154242585301D+02 0.1542426E+02 0.13E-05 0.81E-07
Total Energy = -13.554 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[BEVJER10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 8 16
Numbers of high, medium and low quality bend parameters = 0 0 32
Numbers of high, medium and low quality torsion parameters = 0 0 32
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.187534133974D+02 0.1875342E+02 0.10E-04 0.55E-06
Stretch = 0.364138081167D+01 0.3641381E+01 0.26E-06 0.72E-07
Bend = 0.203053584019D+02 0.2030537E+02 0.12E-04 0.59E-06
Proper Torsion = 0.105342985971D+02 0.1053430E+02 0.35E-05 0.33E-06
Out-of-Plane = 0.344717974795D+00 0.3447180E+00 0.46E-08 0.13E-07
Stretch-bend = -0.174792053910D+01 -0.1747921E+01 0.57E-06 0.33E-06
Electrostatic = -0.235979837251D+02 -0.2359798E+02 0.13E-05 0.56E-07
Van der Waals = 0.927356187610D+01 0.9273561E+01 0.40E-06 0.43E-07
Total Energy = 18.753 kcal/mol
Read 59 atoms. Structure name, if any, appears on next line:
[BEWCUB,59,59,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 50 3 8
Numbers of high, medium and low quality bend parameters = 71 1 32
Numbers of high, medium and low quality torsion parameters = 60 0 79
Interactions examined: 304 of 304 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.526097137356D+02 0.5260972E+02 0.46E-05 0.87E-07
Stretch = 0.474997559238D+01 0.4749975E+01 0.86E-06 0.18E-06
Bend = 0.206828388838D+02 0.2068284E+02 0.24E-05 0.11E-06
Proper Torsion = 0.246511913190D+02 0.2465120E+02 0.80E-05 0.33E-06
Out-of-Plane = -0.439081620274D+01 -0.4390817E+01 0.96E-06 0.22E-06
Stretch-bend = 0.136842257168D+00 0.1368436E+00 0.14E-05 0.10E-04
Electrostatic = -0.414021642936D+02 -0.4140216E+02 0.17E-06 0.40E-08
Van der Waals = 0.481818461796D+02 0.4818185E+02 0.44E-06 0.91E-08
Total Energy = 52.610 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[BEWKUJ04,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 4 4
Numbers of high, medium and low quality bend parameters = 29 7 10
Numbers of high, medium and low quality torsion parameters = 34 8 21
Interactions examined: 138 of 138 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.478791645071D+01 -0.4787919E+01 0.26E-05 0.54E-06
Stretch = 0.347846728365D+01 0.3478467E+01 0.58E-07 0.17E-07
Bend = 0.998021482458D+01 0.9980212E+01 0.26E-05 0.26E-06
Proper Torsion = 0.465612941746D+01 0.4656127E+01 0.20E-05 0.42E-06
Out-of-Plane = 0.776699925644D+00 0.7767000E+00 0.35E-07 0.45E-07
Stretch-bend = -0.854824494639D+00 -0.8548247E+00 0.23E-06 0.27E-06
Electrostatic = -0.598589705260D+02 -0.5985897E+02 0.12E-06 0.19E-08
Van der Waals = 0.370343671186D+02 0.3703437E+02 0.51E-06 0.14E-07
Total Energy = -4.788 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[BIHKEI01,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 4
Numbers of high, medium and low quality bend parameters = 29 0 9
Numbers of high, medium and low quality torsion parameters = 28 0 23
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.424732011098D+02 -0.4247320E+02 0.70E-05 0.16E-06
Stretch = 0.189370128386D+01 0.1893701E+01 0.88E-07 0.47E-07
Bend = 0.141397359758D+02 0.1413974E+02 0.75E-06 0.53E-07
Proper Torsion = 0.344447566702D+01 0.3444476E+01 0.25E-06 0.74E-07
Out-of-Plane = 0.539029939091D-01 0.5390299E-01 0.28E-08 0.52E-07
Stretch-bend = -0.244204991989D+00 -0.2442047E+00 0.26E-06 0.11E-05
Electrostatic = -0.825248902022D+02 -0.8252489E+02 0.31E-05 0.38E-07
Van der Waals = 0.207640781638D+02 0.2076408E+02 0.19E-05 0.93E-07
Total Energy = -42.473 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[BIPDEJ02,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 1 1
Numbers of high, medium and low quality bend parameters = 36 1 6
Numbers of high, medium and low quality torsion parameters = 43 0 20
Interactions examined: 130 of 130 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.700817793521D+02 -0.7008178E+02 0.13E-06 0.18E-08
Stretch = 0.116955516260D+01 0.1169555E+01 0.95E-07 0.81E-07
Bend = 0.832932742655D+01 0.8329327E+01 0.80E-06 0.96E-07
Proper Torsion = 0.248474186001D+01 0.2484740E+01 0.14E-05 0.55E-06
Out-of-Plane = -0.771321927328D-02 -0.7713220E-02 0.34E-09 0.45E-07
Stretch-bend = 0.633459477300D-01 0.6334447E-01 0.15E-05 0.23E-04
Electrostatic = -0.988370853453D+02 -0.9883708E+02 0.34E-05 0.35E-07
Van der Waals = 0.167160488156D+02 0.1671605E+02 0.38E-06 0.23E-07
Total Energy = -70.082 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[BIPJUF10,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 4 2
Numbers of high, medium and low quality bend parameters = 18 2 8
Numbers of high, medium and low quality torsion parameters = 22 0 16
Interactions examined: 85 of 85 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.332749678655D+02 0.3327497E+02 0.45E-05 0.13E-06
Stretch = 0.267257580510D+01 0.2672576E+01 0.33E-06 0.12E-06
Bend = 0.934417858898D+01 0.9344179E+01 0.56E-06 0.60E-07
Proper Torsion = 0.988771084628D+01 0.9887712E+01 0.68E-06 0.69E-07
Out-of-Plane = 0.302853541797D+00 0.3028535E+00 0.17E-07 0.57E-07
Stretch-bend = 0.130560430091D+01 0.1305603E+01 0.92E-06 0.70E-06
Electrostatic = -0.180177367764D+02 -0.1801774E+02 0.34E-06 0.19E-07
Van der Waals = 0.277797815588D+02 0.2777978E+02 0.22E-06 0.78E-08
Total Energy = 33.275 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[BIPYCL01,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 7
Numbers of high, medium and low quality bend parameters = 20 0 16
Numbers of high, medium and low quality torsion parameters = 24 0 28
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.148414243783D+03 0.1484142E+03 0.18E-05 0.12E-07
Stretch = 0.299966494333D+01 0.2999665E+01 0.16E-06 0.53E-07
Bend = 0.245260967680D+01 0.2452610E+01 0.10E-06 0.41E-07
Proper Torsion = 0.366376550384D+01 0.3663765E+01 0.10E-05 0.28E-06
Out-of-Plane = 0.898688840735D-02 0.8986888E-02 0.46E-10 0.51E-08
Stretch-bend = 0.745362511536D+00 0.7453621E+00 0.41E-06 0.55E-06
Electrostatic = 0.112935939851D+03 0.1129359E+03 0.38E-05 0.33E-07
Van der Waals = 0.256079144078D+02 0.2560792E+02 0.44E-06 0.17E-07
Total Energy = 148.414 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[BITNAT10,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 3
Numbers of high, medium and low quality bend parameters = 32 0 16
Numbers of high, medium and low quality torsion parameters = 11 0 53
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.651195464972D+02 0.6511954E+02 0.15E-05 0.23E-07
Stretch = 0.300239499447D+01 0.3002395E+01 0.80E-07 0.27E-07
Bend = 0.517071100337D+01 0.5170711E+01 0.44E-06 0.85E-07
Proper Torsion = 0.651350106962D-06 0.0000000E+00 0.65E-06 2.0
Out-of-Plane = 0.161594074852D-06 0.1615941E-06 0.13E-13 0.78E-07
Stretch-bend = -0.563758146277D+00 -0.5637595E+00 0.14E-05 0.24E-05
Electrostatic = 0.384456832183D+02 0.3844568E+02 0.69E-06 0.18E-07
Van der Waals = 0.190645146144D+02 0.1906451E+02 0.45E-06 0.24E-07
Total Energy = 65.120 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[BIYBIU10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 8 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 0
Numbers of high, medium and low quality bend parameters = 38 0 2
Numbers of high, medium and low quality torsion parameters = 50 0 10
Interactions examined: 125 of 125 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.513002336172D+02 0.5130023E+02 0.55E-05 0.11E-06
Stretch = 0.333481740818D+01 0.3334817E+01 0.13E-08 0.40E-09
Bend = 0.358233881258D+01 0.3582339E+01 0.48E-06 0.13E-06
Proper Torsion = 0.863402122152D+01 0.8634019E+01 0.23E-05 0.27E-06
Out-of-Plane = -0.214462359707D-01 -0.2144624E-01 0.32E-08 0.15E-06
Stretch-bend = -0.319855643831D+00 -0.3198553E+00 0.34E-06 0.11E-05
Electrostatic = 0.486524172125D+01 0.4865242E+01 0.19E-06 0.40E-07
Van der Waals = 0.312251163335D+02 0.3122512E+02 0.40E-06 0.13E-07
Total Energy = 51.300 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[BODKOU,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 6
Numbers of high, medium and low quality bend parameters = 37 0 21
Numbers of high, medium and low quality torsion parameters = 13 0 50
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.233691566559D+02 0.2336915E+02 0.46E-05 0.20E-06
Stretch = 0.193806563153D+01 0.1938065E+01 0.22E-06 0.11E-06
Bend = 0.134336503279D+02 0.1343365E+02 0.41E-05 0.31E-06
Proper Torsion = 0.799375477278D+01 0.7993753E+01 0.23E-05 0.29E-06
Out-of-Plane = -0.223373017135D+01 -0.2233730E+01 0.94E-07 0.42E-07
Stretch-bend = 0.516797982803D+00 0.5167980E+00 0.23E-07 0.45E-07
Electrostatic = -0.706597597870D+01 -0.7065976E+01 0.31E-06 0.44E-07
Van der Waals = 0.878659409098D+01 0.8786594E+01 0.30E-06 0.34E-07
Total Energy = 23.369 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[BSALAP01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 2
Numbers of high, medium and low quality bend parameters = 32 0 7
Numbers of high, medium and low quality torsion parameters = 31 0 23
Interactions examined: 119 of 119 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.684070200676D+01 0.6840702E+01 0.43E-06 0.62E-07
Stretch = 0.208386333612D+01 0.2083863E+01 0.32E-06 0.15E-06
Bend = 0.369608294560D+01 0.3696085E+01 0.16E-05 0.42E-06
Proper Torsion = 0.762000708359D+00 0.7620008E+00 0.91E-07 0.12E-06
Out-of-Plane = 0.930027330648D-02 0.9300275E-02 0.54E-09 0.58E-07
Stretch-bend = 0.671398357441D+00 0.6713967E+00 0.16E-05 0.24E-05
Electrostatic = -0.375339565123D+02 -0.3753395E+02 0.19E-05 0.50E-07
Van der Waals = 0.371520128983D+02 0.3715201E+02 0.10E-05 0.28E-07
Total Energy = 6.841 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[BUPSLB10,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- S #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #20 from 4 atoms ---
-- S #21 is doubly bonded to atom P #20
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 6 1
Numbers of high, medium and low quality bend parameters = 48 18 6
Numbers of high, medium and low quality torsion parameters = 36 36 27
Interactions examined: 208 of 208 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.569302279301D+02 0.5693023E+02 0.26E-05 0.45E-07
Stretch = 0.417404625719D+01 0.4174046E+01 0.22E-06 0.52E-07
Bend = 0.831235600058D+01 0.8312353E+01 0.29E-05 0.34E-06
Proper Torsion = 0.184619550620D+01 0.1846195E+01 0.17E-06 0.90E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.115491033957D+01 0.1154913E+01 0.26E-05 0.23E-05
Electrostatic = 0.217195751032D+02 0.2171958E+02 0.11E-05 0.52E-07
Van der Waals = 0.197231447233D+02 0.1972314E+02 0.19E-06 0.97E-08
Total Energy = 56.930 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[BUPSLD10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- S #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- S #4 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 6 2
Numbers of high, medium and low quality bend parameters = 48 18 7
Numbers of high, medium and low quality torsion parameters = 36 36 24
Interactions examined: 207 of 207 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.164652448331D+02 -0.1646525E+02 0.54E-06 0.33E-07
Stretch = 0.538633815457D+01 0.5386339E+01 0.10E-05 0.19E-06
Bend = 0.390435248805D+01 0.3904352E+01 0.78E-06 0.20E-06
Proper Torsion = 0.750579635660D+00 0.7505797E+00 0.20E-07 0.26E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.753613308359D+00 -0.7536137E+00 0.40E-06 0.53E-06
Electrostatic = -0.445456558815D+02 -0.4454566E+02 0.16E-05 0.36E-07
Van der Waals = 0.187927540785D+02 0.1879275E+02 0.86E-06 0.46E-07
Total Energy = -16.465 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[BUYTIY10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 1 3
Numbers of high, medium and low quality bend parameters = 44 0 13
Numbers of high, medium and low quality torsion parameters = 51 0 38
Interactions examined: 179 of 179 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.122435284510D+03 0.1224353E+03 0.11E-04 0.87E-07
Stretch = 0.247331905097D+01 0.2473319E+01 0.27E-08 0.11E-08
Bend = 0.335182554668D+02 0.3351826E+02 0.55E-05 0.16E-06
Proper Torsion = 0.172744964449D+02 0.1727450E+02 0.23E-05 0.13E-06
Out-of-Plane = -0.474854872066D+00 -0.4748550E+00 0.10E-06 0.22E-06
Stretch-bend = -0.740083421660D+00 -0.7400831E+00 0.32E-06 0.44E-06
Electrostatic = 0.605878152885D+02 0.6058781E+02 0.96E-06 0.16E-07
Van der Waals = 0.979633655270D+01 0.9796337E+01 0.38E-06 0.39E-07
Total Energy = 122.435 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[BUYTOE10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 1 3
Numbers of high, medium and low quality bend parameters = 43 0 14
Numbers of high, medium and low quality torsion parameters = 51 0 38
Interactions examined: 179 of 179 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.144897762523D+03 0.1448978E+03 0.12E-04 0.81E-07
Stretch = 0.263623054055D+01 0.2636230E+01 0.55E-06 0.21E-06
Bend = 0.459586773986D+02 0.4595867E+02 0.96E-05 0.21E-06
Proper Torsion = 0.129641912793D+02 0.1296420E+02 0.30E-05 0.23E-06
Out-of-Plane = -0.296739637932D-01 -0.2967396E-01 0.81E-11 0.27E-09
Stretch-bend = -0.134535533588D+01 -0.1345355E+01 0.78E-06 0.58E-06
Electrostatic = 0.757264746153D+02 0.7572647E+02 0.37E-05 0.48E-07
Van der Waals = 0.898721798931D+01 0.8987218E+01 0.86E-07 0.96E-08
Total Energy = 144.898 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[BUYXEY10,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 37 0 0
Numbers of high, medium and low quality bend parameters = 65 0 0
Numbers of high, medium and low quality torsion parameters = 81 0 4
Interactions examined: 187 of 187 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.224766339063D+01 -0.2247664E+01 0.11E-05 0.47E-06
Stretch = 0.293010335571D+01 0.2930104E+01 0.54E-07 0.18E-07
Bend = 0.512145196656D+01 0.5121449E+01 0.30E-05 0.58E-06
Proper Torsion = 0.556804838484D+01 0.5568050E+01 0.15E-05 0.27E-06
Out-of-Plane = -0.954980090917D+00 -0.9549801E+00 0.44E-07 0.46E-07
Stretch-bend = 0.519682929511D+00 0.5196825E+00 0.46E-06 0.89E-06
Electrostatic = -0.337677780934D+02 -0.3376778E+02 0.16E-05 0.48E-07
Van der Waals = 0.183358081571D+02 0.1833581E+02 0.36E-06 0.19E-07
Total Energy = -2.248 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[BYITOT02,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 3
Numbers of high, medium and low quality bend parameters = 37 0 11
Numbers of high, medium and low quality torsion parameters = 32 0 31
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.271091015383D+02 0.2710911E+02 0.45E-05 0.17E-06
Stretch = 0.305591246953D+01 0.3055912E+01 0.25E-07 0.82E-08
Bend = 0.585533746031D+01 0.5855340E+01 0.30E-05 0.52E-06
Proper Torsion = 0.268237093898D+01 0.2682370E+01 0.99E-06 0.37E-06
Out-of-Plane = -0.149914145282D+00 -0.1499142E+00 0.15E-07 0.10E-06
Stretch-bend = 0.630077724402D+00 0.6300780E+00 0.23E-06 0.37E-06
Electrostatic = -0.176987615154D+02 -0.1769876E+02 0.53E-06 0.30E-07
Van der Waals = 0.327340786057D+02 0.3273408E+02 0.12E-05 0.35E-07
Total Energy = 27.109 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CABWEH10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 4 0
Numbers of high, medium and low quality bend parameters = 30 10 2
Numbers of high, medium and low quality torsion parameters = 38 12 12
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.645212267767D+02 0.6452122E+02 0.18E-05 0.28E-07
Stretch = 0.200595513478D+01 0.2005955E+01 0.84E-07 0.42E-07
Bend = 0.315748029426D+01 0.3157481E+01 0.90E-06 0.28E-06
Proper Torsion = 0.308166213373D+01 0.3081662E+01 0.28E-06 0.92E-07
Out-of-Plane = 0.701274746222D-02 0.7012748E-02 0.23E-09 0.33E-07
Stretch-bend = 0.725329198657D-01 0.7253285E-01 0.65E-07 0.89E-06
Electrostatic = 0.378254591284D+02 0.3782546E+02 0.60E-06 0.16E-07
Van der Waals = 0.183711244182D+02 0.1837112E+02 0.15E-06 0.82E-08
Total Energy = 64.521 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[CAFORM07,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 6 of 6 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.128108170984D-01 0.1281075E-01 0.65E-07 0.51E-05
Stretch = 0.294666476432D-02 0.2946665E-02 0.48E-10 0.16E-07
Bend = 0.157433626178D-01 0.1574329E-01 0.77E-07 0.49E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.467281330021D-08 0.4672814E-08 0.39E-15 0.84E-07
Stretch-bend = -0.587921495645D-02 -0.5879203E-02 0.12E-07 0.21E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.013 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[CAGREH10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #5 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #7 is doubly bonded to atom S #2
-- O #8 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 7 1
Numbers of high, medium and low quality bend parameters = 19 9 8
Numbers of high, medium and low quality torsion parameters = 26 0 18
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.259513396139D+03 -0.2595134E+03 0.11E-05 0.42E-08
Stretch = 0.329439172473D+01 0.3294392E+01 0.93E-07 0.28E-07
Bend = 0.648106643476D+01 0.6481068E+01 0.17E-05 0.26E-06
Proper Torsion = 0.357764842596D+01 0.3577648E+01 0.74E-06 0.21E-06
Out-of-Plane = 0.494288040811D-02 0.4942880E-02 0.40E-09 0.80E-07
Stretch-bend = 0.579739148947D+00 0.5797384E+00 0.77E-06 0.13E-05
Electrostatic = -0.295730268484D+03 -0.2957303E+03 0.13E-04 0.45E-07
Van der Waals = 0.222790837306D+02 0.2227908E+02 0.48E-06 0.21E-07
Total Energy = -259.513 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CALXES20,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 0
Numbers of high, medium and low quality bend parameters = 43 0 2
Numbers of high, medium and low quality torsion parameters = 47 0 9
Interactions examined: 127 of 127 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.359770249504D+02 -0.3597703E+02 0.29E-05 0.82E-07
Stretch = 0.321523653439D+01 0.3215236E+01 0.59E-06 0.18E-06
Bend = 0.111852441910D+02 0.1118524E+02 0.15E-05 0.14E-06
Proper Torsion = 0.161371318514D+02 0.1613713E+02 0.11E-05 0.69E-07
Out-of-Plane = -0.918362917455D+00 -0.9183630E+00 0.12E-06 0.13E-06
Stretch-bend = 0.606463349622D-01 0.6064761E-01 0.13E-05 0.21E-04
Electrostatic = -0.935285017801D+02 -0.9352850E+02 0.60E-05 0.64E-07
Van der Waals = 0.278715808355D+02 0.2787158E+02 0.71E-06 0.26E-07
Total Energy = -35.977 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CAMALD03,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 11 0 1
Numbers of high, medium and low quality torsion parameters = 8 0 4
Interactions examined: 32 of 32 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.368390904266D+02 0.3683908E+02 0.58E-05 0.16E-06
Stretch = 0.314497445594D+00 0.3144974E+00 0.45E-08 0.14E-07
Bend = 0.199899654676D+01 0.1998994E+01 0.24E-05 0.12E-05
Proper Torsion = 0.147799424917D+01 0.1477994E+01 0.74E-07 0.50E-07
Out-of-Plane = 0.163371814683D+01 0.1633718E+01 0.11E-06 0.64E-07
Stretch-bend = -0.200912887447D+00 -0.2009129E+00 0.95E-08 0.47E-07
Electrostatic = 0.285711592483D+02 0.2857116E+02 0.11E-06 0.40E-08
Van der Waals = 0.304363767744D+01 0.3043638E+01 0.16E-06 0.54E-07
Total Energy = 36.839 kcal/mol
Read 50 atoms. Structure name, if any, appears on next line:
[CEFMEN,50,50,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 45 0 8
Numbers of high, medium and low quality bend parameters = 53 0 35
Numbers of high, medium and low quality torsion parameters = 20 0 98
Interactions examined: 259 of 259 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.330842623948D+02 0.3308426E+02 0.34E-05 0.10E-06
Stretch = 0.408626433119D+01 0.4086264E+01 0.20E-06 0.48E-07
Bend = 0.272697521495D+02 0.2726975E+02 0.35E-05 0.13E-06
Proper Torsion = 0.159342192915D+02 0.1593422E+02 0.88E-06 0.56E-07
Out-of-Plane = -0.140332515914D+01 -0.1403325E+01 0.41E-07 0.29E-07
Stretch-bend = 0.259554895663D+00 0.2595527E+00 0.22E-05 0.85E-05
Electrostatic = -0.423333270336D+02 -0.4233332E+02 0.26E-05 0.61E-07
Van der Waals = 0.292711239196D+02 0.2927112E+02 0.34E-07 0.11E-08
Total Energy = 33.084 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[CETROI01,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 2 0
Numbers of high, medium and low quality bend parameters = 56 1 4
Numbers of high, medium and low quality torsion parameters = 82 0 8
Interactions examined: 184 of 184 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.126089350782D+03 0.1260894E+03 0.29E-05 0.23E-07
Stretch = 0.283125184980D+01 0.2831252E+01 0.25E-06 0.88E-07
Bend = 0.533036971463D+01 0.5330367E+01 0.26E-05 0.49E-06
Proper Torsion = 0.115490202305D+02 0.1154902E+02 0.15E-05 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.712792684694D+00 0.7127932E+00 0.55E-06 0.77E-06
Electrostatic = 0.867738617277D+02 0.8677386E+02 0.46E-05 0.53E-07
Van der Waals = 0.188920545743D+02 0.1889206E+02 0.97E-06 0.51E-07
Total Energy = 126.089 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[CEWCUC10,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 1 3
Numbers of high, medium and low quality bend parameters = 48 0 12
Numbers of high, medium and low quality torsion parameters = 60 0 30
Interactions examined: 187 of 187 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.113915843395D+03 0.1139158E+03 0.32E-05 0.28E-07
Stretch = 0.571860395174D+01 0.5718605E+01 0.61E-06 0.11E-06
Bend = 0.141209845650D+01 0.1412099E+01 0.55E-06 0.39E-06
Proper Torsion = 0.286692464874D-01 0.2866888E-01 0.37E-06 0.13E-04
Out-of-Plane = 0.209384435515D-02 0.2093845E-02 0.92E-09 0.44E-06
Stretch-bend = -0.953212887576D+00 -0.9532138E+00 0.86E-06 0.91E-06
Electrostatic = 0.697034907258D+02 0.6970349E+02 0.49E-06 0.70E-08
Van der Waals = 0.380041000577D+02 0.3800410E+02 0.74E-06 0.20E-07
Total Energy = 113.916 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[CEWVIJ10,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 2
Numbers of high, medium and low quality bend parameters = 47 0 8
Numbers of high, medium and low quality torsion parameters = 41 0 34
Interactions examined: 161 of 161 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.123171490273D+03 -0.1231715E+03 0.12E-04 0.97E-07
Stretch = 0.265738759212D+01 0.2657388E+01 0.38E-06 0.14E-06
Bend = 0.661749225880D+01 0.6617493E+01 0.42E-06 0.63E-07
Proper Torsion = -0.789784531058D+01 -0.7897846E+01 0.42E-07 0.54E-08
Out-of-Plane = -0.113638280012D-02 -0.1136383E-02 0.22E-09 0.20E-06
Stretch-bend = -0.289440003821D+00 -0.2894390E+00 0.10E-05 0.36E-05
Electrostatic = -0.146725200030D+03 -0.1467252E+03 0.44E-05 0.30E-07
Van der Waals = 0.224672516036D+02 0.2246725E+02 0.78E-06 0.35E-07
Total Energy = -123.171 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[CEWYIM30,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 2
Numbers of high, medium and low quality bend parameters = 30 0 8
Numbers of high, medium and low quality torsion parameters = 50 0 10
Interactions examined: 122 of 122 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.667753198743D+02 0.6677534E+02 0.97E-05 0.15E-06
Stretch = 0.448705901819D+01 0.4487060E+01 0.58E-06 0.13E-06
Bend = 0.432051245117D+02 0.4320514E+02 0.18E-04 0.43E-06
Proper Torsion = 0.264567644954D+01 0.2645676E+01 0.55E-06 0.21E-06
Out-of-Plane = 0.146142818715D-01 0.1461428E-01 0.25E-08 0.17E-06
Stretch-bend = -0.512926695015D+01 -0.5129269E+01 0.17E-05 0.33E-06
Electrostatic = -0.724163604486D+01 -0.7241636E+01 0.25E-06 0.34E-07
Van der Waals = 0.287937486081D+02 0.2879375E+02 0.25E-06 0.86E-08
Total Energy = 66.775 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[CIHWUL10,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 6
Numbers of high, medium and low quality bend parameters = 14 0 25
Numbers of high, medium and low quality torsion parameters = 0 0 54
Interactions examined: 112 of 112 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.151448471771D+02 0.1514484E+02 0.31E-05 0.21E-06
Stretch = 0.341563371426D+00 0.3415634E+00 0.32E-07 0.94E-07
Bend = 0.156296979138D+01 0.1562969E+01 0.70E-06 0.45E-06
Proper Torsion = 0.907649761687D+01 0.9076496E+01 0.15E-05 0.16E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.350938993593D+00 -0.3509396E+00 0.61E-06 0.17E-05
Electrostatic = 0.390571983174D+01 0.3905720E+01 0.75E-07 0.19E-07
Van der Waals = 0.609035559299D+00 0.6090356E+00 0.78E-08 0.13E-07
Total Energy = 15.145 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[CIJXOI10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 0
Numbers of high, medium and low quality bend parameters = 46 0 5
Numbers of high, medium and low quality torsion parameters = 56 0 23
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.274812540601D+02 0.2748126E+02 0.24E-05 0.88E-07
Stretch = 0.323063047625D+01 0.3230630E+01 0.56E-06 0.17E-06
Bend = 0.713462162675D+01 0.7134624E+01 0.24E-05 0.33E-06
Proper Torsion = 0.366800425435D+01 0.3668005E+01 0.12E-05 0.33E-06
Out-of-Plane = 0.332717689869D-01 0.3327177E-01 0.18E-08 0.54E-07
Stretch-bend = -0.382548485030D+00 -0.3825493E+00 0.74E-06 0.19E-05
Electrostatic = -0.917939805372D+01 -0.9179398E+01 0.47E-06 0.51E-07
Van der Waals = 0.229766724725D+02 0.2297667E+02 0.65E-06 0.28E-07
Total Energy = 27.481 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[CIKSEU10,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 1 4
Numbers of high, medium and low quality bend parameters = 17 0 17
Numbers of high, medium and low quality torsion parameters = 12 0 36
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.389347919249D+02 -0.3893479E+02 0.36E-06 0.92E-08
Stretch = 0.221326084175D+01 0.2213261E+01 0.47E-07 0.21E-07
Bend = 0.122793687685D+02 0.1227937E+02 0.32E-05 0.26E-06
Proper Torsion = -0.194999351408D+00 -0.1950001E+00 0.78E-06 0.40E-05
Out-of-Plane = 0.247651885853D-06 0.2476519E-06 0.31E-13 0.13E-06
Stretch-bend = -0.110363459245D+01 -0.1103633E+01 0.20E-05 0.18E-05
Electrostatic = -0.812561181913D+02 -0.8125611E+02 0.70E-05 0.87E-07
Van der Waals = 0.291273303524D+02 0.2912733E+02 0.43E-06 0.15E-07
Total Energy = -38.935 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[CILBII,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 12 0
Numbers of high, medium and low quality bend parameters = 44 16 0
Numbers of high, medium and low quality torsion parameters = 57 13 7
Interactions examined: 172 of 172 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.468795323727D+02 -0.4687952E+02 0.20E-04 0.42E-06
Stretch = 0.226501933765D+01 0.2265019E+01 0.16E-06 0.70E-07
Bend = 0.190868887046D+02 0.1908689E+02 0.44E-05 0.23E-06
Proper Torsion = 0.156600237621D+02 0.1566003E+02 0.28E-05 0.18E-06
Out-of-Plane = 0.180496316104D+00 0.1804963E+00 0.11E-07 0.60E-07
Stretch-bend = 0.107471078104D+01 0.1074711E+01 0.54E-06 0.50E-06
Electrostatic = -0.124344102224D+03 -0.1243441E+03 0.13E-05 0.10E-07
Van der Waals = 0.391974309500D+02 0.3919743E+02 0.13E-05 0.33E-07
Total Energy = -46.880 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CILDOQ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 2
Numbers of high, medium and low quality bend parameters = 26 0 7
Numbers of high, medium and low quality torsion parameters = 26 0 15
Interactions examined: 96 of 96 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.332698734823D+02 -0.3326988E+02 0.49E-05 0.15E-06
Stretch = 0.130046515329D+01 0.1300465E+01 0.73E-07 0.56E-07
Bend = 0.958703260274D+01 0.9587031E+01 0.12E-05 0.13E-06
Proper Torsion = 0.587472954245D+01 0.5874727E+01 0.28E-05 0.47E-06
Out-of-Plane = -0.679286097792D+00 -0.6792862E+00 0.25E-07 0.36E-07
Stretch-bend = 0.484645909167D+00 0.4846461E+00 0.17E-06 0.36E-06
Electrostatic = -0.625182657666D+02 -0.6251826E+02 0.48E-05 0.77E-07
Van der Waals = 0.126808051744D+02 0.1268081E+02 0.92E-06 0.73E-07
Total Energy = -33.270 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CILWUP11,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 0
Numbers of high, medium and low quality bend parameters = 11 0 1
Numbers of high, medium and low quality torsion parameters = 4 0 10
Interactions examined: 35 of 35 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.685020107491D+00 0.6850201E+00 0.18E-07 0.27E-07
Stretch = 0.282926277276D+01 0.2829262E+01 0.52E-06 0.18E-06
Bend = 0.393982983040D+01 0.3939829E+01 0.12E-05 0.30E-06
Proper Torsion = 0.103285322517D-07 0.0000000E+00 0.10E-07 2.0
Out-of-Plane = 0.247916874306D-08 0.2479169E-08 0.95E-16 0.38E-07
Stretch-bend = -0.242928421231D+01 -0.2429283E+01 0.11E-05 0.44E-06
Electrostatic = -0.144017614811D+02 -0.1440176E+02 0.43E-06 0.30E-07
Van der Waals = 0.107469731849D+02 0.1074697E+02 0.15E-06 0.14E-07
Total Energy = 0.685 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CIMRUL10,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 1 2
Numbers of high, medium and low quality bend parameters = 39 3 10
Numbers of high, medium and low quality torsion parameters = 31 0 42
Interactions examined: 155 of 155 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.398755576732D+02 0.3987556E+02 0.45E-05 0.11E-06
Stretch = 0.333912094872D+01 0.3339121E+01 0.56E-06 0.17E-06
Bend = 0.432389643979D+01 0.4323897E+01 0.92E-06 0.21E-06
Proper Torsion = 0.105737476068D+02 0.1057375E+02 0.98E-06 0.93E-07
Out-of-Plane = -0.853605808475D+00 -0.8536058E+00 0.16E-08 0.19E-08
Stretch-bend = -0.423205601241D+00 -0.4232066E+00 0.10E-05 0.24E-05
Electrostatic = -0.178608715045D+01 -0.1786087E+01 0.11E-06 0.64E-07
Van der Waals = 0.247016912381D+02 0.2470169E+02 0.56E-06 0.23E-07
Total Energy = 39.876 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[CINVIE,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 9 1
Numbers of high, medium and low quality bend parameters = 39 11 11
Numbers of high, medium and low quality torsion parameters = 28 5 66
Interactions examined: 193 of 193 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.389098564309D+02 0.3890985E+02 0.92E-05 0.24E-06
Stretch = 0.660663191439D+01 0.6606632E+01 0.16E-06 0.24E-07
Bend = 0.109494154626D+02 0.1094941E+02 0.22E-05 0.20E-06
Proper Torsion = 0.121048149977D+02 0.1210481E+02 0.14E-05 0.12E-06
Out-of-Plane = 0.223302627195D+00 0.2233026E+00 0.20E-07 0.91E-07
Stretch-bend = 0.166674993770D+01 0.1666748E+01 0.17E-05 0.99E-06
Electrostatic = -0.287103689182D+02 -0.2871037E+02 0.17E-05 0.60E-07
Van der Waals = 0.360693104096D+02 0.3606931E+02 0.12E-05 0.33E-07
Total Energy = 38.910 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[CIPVOM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 6
Numbers of high, medium and low quality bend parameters = 28 0 18
Numbers of high, medium and low quality torsion parameters = 14 0 41
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.284101002677D+01 -0.2841010E+01 0.31E-06 0.11E-06
Stretch = 0.275845726013D+01 0.2758457E+01 0.76E-07 0.28E-07
Bend = 0.181737037443D+02 0.1817370E+02 0.15E-05 0.83E-07
Proper Torsion = -0.636466988339D-01 -0.6364688E-01 0.18E-06 0.28E-05
Out-of-Plane = -0.189217531095D+01 -0.1892175E+01 0.59E-08 0.31E-08
Stretch-bend = -0.399627211073D+00 -0.3996265E+00 0.69E-06 0.17E-05
Electrostatic = -0.301751128916D+02 -0.3017511E+02 0.11E-05 0.37E-07
Van der Waals = 0.875739108126D+01 0.8757391E+01 0.11E-05 0.12E-06
Total Energy = -2.841 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[CIPYAB10,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 6 6
Numbers of high, medium and low quality bend parameters = 6 0 18
Numbers of high, medium and low quality torsion parameters = 9 0 12
Interactions examined: 63 of 63 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.348723179191D+02 0.3487232E+02 0.42E-05 0.12E-06
Stretch = 0.150268372382D+01 0.1502684E+01 0.15E-06 0.10E-06
Bend = 0.654073029735D+02 0.6540731E+02 0.75E-05 0.11E-06
Proper Torsion = 0.291300054679D+01 0.2913000E+01 0.12E-05 0.40E-06
Out-of-Plane = 0.680061972109D-07 0.6800621E-07 0.11E-13 0.17E-06
Stretch-bend = -0.440709777132D+01 -0.4407098E+01 0.45E-07 0.10E-07
Electrostatic = -0.318125212345D+02 -0.3181252E+02 0.25E-06 0.80E-08
Van der Waals = 0.126894961277D+01 0.1268950E+01 0.15E-07 0.12E-07
Total Energy = 34.872 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[CISMOG,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 0
Numbers of high, medium and low quality bend parameters = 18 0 6
Numbers of high, medium and low quality torsion parameters = 1 0 35
Interactions examined: 76 of 76 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.328253680537D+02 0.3282537E+02 0.11E-05 0.33E-07
Stretch = 0.337329388096D+01 0.3373294E+01 0.23E-06 0.69E-07
Bend = 0.159596708530D+02 0.1595967E+02 0.79E-06 0.49E-07
Proper Torsion = 0.546203081875D-06 0.0000000E+00 0.55E-06 2.0
Out-of-Plane = 0.111481311385D-06 0.1114813E-06 0.88E-14 0.79E-07
Stretch-bend = -0.291451467254D+01 -0.2914515E+01 0.58E-06 0.20E-06
Electrostatic = 0.661329901198D+01 0.6613299E+01 0.12E-06 0.18E-07
Van der Waals = 0.979361832263D+01 0.9793619E+01 0.12E-06 0.12E-07
Total Energy = 32.825 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CISPOJ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 3
Numbers of high, medium and low quality bend parameters = 26 2 12
Numbers of high, medium and low quality torsion parameters = 6 0 52
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.695722820517D+02 0.6957228E+02 0.12E-05 0.17E-07
Stretch = 0.354236085289D+01 0.3542361E+01 0.31E-06 0.87E-07
Bend = 0.995665708775D+01 0.9956657E+01 0.63E-06 0.63E-07
Proper Torsion = 0.156005208348D+01 0.1560052E+01 0.52E-06 0.34E-06
Out-of-Plane = 0.143408367305D-02 0.1434084E-02 0.12E-09 0.85E-07
Stretch-bend = 0.870447875681D+00 0.8704486E+00 0.77E-06 0.89E-06
Electrostatic = 0.242328536686D+02 0.2423285E+02 0.73E-06 0.30E-07
Van der Waals = 0.294084763996D+02 0.2940848E+02 0.52E-06 0.18E-07
Total Energy = 69.572 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[CITDIS,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 3
Numbers of high, medium and low quality bend parameters = 22 0 6
Numbers of high, medium and low quality torsion parameters = 23 0 11
Interactions examined: 80 of 80 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.321237289963D+02 0.3212373E+02 0.31E-05 0.97E-07
Stretch = 0.226936518798D+01 0.2269365E+01 0.12E-06 0.54E-07
Bend = 0.455715767563D+01 0.4557156E+01 0.21E-05 0.45E-06
Proper Torsion = 0.420332974733D+01 0.4203330E+01 0.18E-06 0.44E-07
Out-of-Plane = 0.130044748453D-01 0.1300447E-01 0.50E-09 0.39E-07
Stretch-bend = 0.137457300033D+00 0.1374561E+00 0.12E-05 0.89E-05
Electrostatic = 0.597958181788D-01 0.5979582E-01 0.27E-08 0.45E-07
Van der Waals = 0.208836187923D+02 0.2088362E+02 0.14E-05 0.67E-07
Total Energy = 32.124 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[CITNOI10,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 1
Numbers of high, medium and low quality bend parameters = 42 0 4
Numbers of high, medium and low quality torsion parameters = 46 0 12
Interactions examined: 132 of 132 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.320189276879D+02 0.3201892E+02 0.30E-05 0.93E-07
Stretch = 0.242031947892D+01 0.2420319E+01 0.40E-06 0.16E-06
Bend = 0.577962520566D+01 0.5779624E+01 0.12E-05 0.21E-06
Proper Torsion = 0.665391840378D+00 0.6653914E+00 0.45E-06 0.68E-06
Out-of-Plane = -0.404728631965D+00 -0.4047286E+00 0.41E-07 0.10E-06
Stretch-bend = 0.537426096902D+00 0.5374254E+00 0.70E-06 0.13E-05
Electrostatic = -0.612444093314D+00 -0.6124441E+00 0.94E-08 0.15E-07
Van der Waals = 0.236333377914D+02 0.2363334E+02 0.11E-05 0.48E-07
Total Energy = 32.019 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[CITPEA10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 2
Numbers of high, medium and low quality bend parameters = 47 0 5
Numbers of high, medium and low quality torsion parameters = 52 0 15
Interactions examined: 150 of 150 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.348277839379D+02 0.3482779E+02 0.16E-05 0.45E-07
Stretch = 0.316437727503D+01 0.3164377E+01 0.30E-06 0.95E-07
Bend = 0.525078559671D+01 0.5250786E+01 0.23E-06 0.44E-07
Proper Torsion = 0.839874790614D+00 0.8398734E+00 0.14E-05 0.17E-05
Out-of-Plane = 0.199435180836D+00 0.1994352E+00 0.53E-07 0.27E-06
Stretch-bend = 0.851271026467D+00 0.8512713E+00 0.19E-06 0.22E-06
Electrostatic = -0.261504312224D+01 -0.2615043E+01 0.41E-07 0.16E-07
Van der Waals = 0.271370831905D+02 0.2713708E+02 0.14E-06 0.50E-08
Total Energy = 34.828 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CITSED10,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 0 1
Numbers of high, medium and low quality bend parameters = 7 0 3
Numbers of high, medium and low quality torsion parameters = 6 0 4
Interactions examined: 28 of 28 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.284907727633D+02 0.2849077E+02 0.24E-05 0.85E-07
Stretch = 0.107586891228D+00 0.1075869E+00 0.82E-08 0.76E-07
Bend = 0.184544555193D+01 0.1845445E+01 0.87E-06 0.47E-06
Proper Torsion = -0.118299983676D+01 -0.1183000E+01 0.13E-06 0.11E-06
Out-of-Plane = 0.501621484624D-07 0.5016215E-07 0.15E-14 0.30E-07
Stretch-bend = 0.122510102337D+00 0.1225100E+00 0.64E-07 0.52E-06
Electrostatic = 0.262572200395D+02 0.2625722E+02 0.72E-06 0.28E-07
Van der Waals = 0.134100996493D+01 0.1341010E+01 0.11E-06 0.82E-07
Total Energy = 28.491 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[CIVCEP02,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 4 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 9
Numbers of high, medium and low quality bend parameters = 39 0 36
Numbers of high, medium and low quality torsion parameters = 24 0 81
Interactions examined: 219 of 219 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.182121418565D+03 -0.1821214E+03 0.44E-05 0.24E-07
Stretch = 0.160415052840D+01 0.1604150E+01 0.11E-06 0.71E-07
Bend = 0.984255109525D+01 0.9842550E+01 0.82E-06 0.83E-07
Proper Torsion = 0.204116600158D+01 0.2041165E+01 0.11E-05 0.55E-06
Out-of-Plane = 0.264842072380D-01 0.2648421E-01 0.92E-09 0.35E-07
Stretch-bend = -0.225253883657D+00 -0.2252541E+00 0.25E-06 0.11E-05
Electrostatic = -0.226167346782D+03 -0.2261673E+03 0.36E-05 0.16E-07
Van der Waals = 0.307568302683D+02 0.3075683E+02 0.53E-07 0.17E-08
Total Energy = -182.121 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[CIVLAU02,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 0
Numbers of high, medium and low quality bend parameters = 51 0 13
Numbers of high, medium and low quality torsion parameters = 69 0 28
Interactions examined: 194 of 194 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.161261562126D+02 0.1612614E+02 0.19E-04 0.12E-05
Stretch = 0.487301600726D+01 0.4873015E+01 0.11E-05 0.22E-06
Bend = 0.427177565813D+02 0.4271774E+02 0.17E-04 0.41E-06
Proper Torsion = 0.439053797163D+01 0.4390538E+01 0.23E-06 0.53E-07
Out-of-Plane = 0.544999446885D-01 0.5449995E-01 0.56E-08 0.10E-06
Stretch-bend = -0.432454205393D+01 -0.4324540E+01 0.24E-05 0.55E-06
Electrostatic = -0.515973946154D+02 -0.5159739E+02 0.16E-05 0.31E-07
Van der Waals = 0.200122823770D+02 0.2001228E+02 0.95E-06 0.47E-07
Total Energy = 16.126 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[CIXWAH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 0
Numbers of high, medium and low quality bend parameters = 41 0 1
Numbers of high, medium and low quality torsion parameters = 65 0 2
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.159541627829D+02 -0.1595416E+02 0.50E-05 0.31E-06
Stretch = 0.105273414513D+01 0.1052734E+01 0.86E-08 0.81E-08
Bend = 0.132679835235D+02 0.1326799E+02 0.37E-05 0.28E-06
Proper Torsion = 0.752010353844D+00 0.7520100E+00 0.37E-06 0.49E-06
Out-of-Plane = 0.447874443705D-01 0.4478744E-01 0.20E-09 0.44E-08
Stretch-bend = 0.196827462504D+00 0.1968280E+00 0.49E-06 0.25E-05
Electrostatic = -0.450403136760D+02 -0.4504031E+02 0.38E-05 0.84E-07
Van der Waals = 0.137718079637D+02 0.1377181E+02 0.29E-06 0.21E-07
Total Energy = -15.954 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[CIYNUT,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 4
Numbers of high, medium and low quality bend parameters = 8 0 16
Numbers of high, medium and low quality torsion parameters = 0 0 36
Interactions examined: 76 of 76 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.689512822782D+02 0.6895129E+02 0.40E-05 0.59E-07
Stretch = 0.257360105596D+01 0.2573601E+01 0.49E-07 0.19E-07
Bend = 0.203339322524D+01 0.2033392E+01 0.13E-05 0.63E-06
Proper Torsion = 0.801580268828D-08 0.0000000E+00 0.80E-08 2.0
Out-of-Plane = 0.825229120071D-08 0.8252291E-08 0.94E-16 0.11E-07
Stretch-bend = -0.982799664437D+00 -0.9828005E+00 0.76E-06 0.77E-06
Electrostatic = 0.567883276596D+02 0.5678833E+02 0.14E-05 0.25E-07
Van der Waals = 0.853875998558D+01 0.8538760E+01 0.20E-06 0.23E-07
Total Energy = 68.951 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CIZFIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 1
Numbers of high, medium and low quality bend parameters = 42 2 8
Numbers of high, medium and low quality torsion parameters = 51 1 25
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.189966937223D+02 -0.1899670E+02 0.27E-05 0.14E-06
Stretch = 0.183607918978D+01 0.1836079E+01 0.69E-07 0.38E-07
Bend = 0.779834742540D+01 0.7798345E+01 0.33E-05 0.42E-06
Proper Torsion = 0.650431508123D+01 0.6504315E+01 0.18E-06 0.28E-07
Out-of-Plane = -0.144670992114D+00 -0.1446710E+00 0.16E-07 0.11E-06
Stretch-bend = -0.127324071104D+00 -0.1273241E+00 0.33E-07 0.26E-06
Electrostatic = -0.551180363126D+02 -0.5511803E+02 0.19E-05 0.35E-07
Van der Waals = 0.202545959572D+02 0.2025460E+02 0.75E-06 0.37E-07
Total Energy = -18.997 kcal/mol
Read 48 atoms. Structure name, if any, appears on next line:
[CIZJAW,48,48,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 10 6
Numbers of high, medium and low quality bend parameters = 30 30 36
Numbers of high, medium and low quality torsion parameters = 0 0 144
Interactions examined: 288 of 288 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.748408834595D+01 0.7484085E+01 0.37E-05 0.50E-06
Stretch = 0.209547430877D+01 0.2095474E+01 0.30E-06 0.15E-06
Bend = 0.783022946953D+01 0.7830227E+01 0.30E-05 0.39E-06
Proper Torsion = 0.425325581332D+01 0.4253256E+01 0.31E-07 0.72E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.226259695747D+01 -0.2262597E+01 0.36E-06 0.16E-06
Electrostatic = -0.385269211545D+01 -0.3852692E+01 0.23E-06 0.59E-07
Van der Waals = -0.579582172749D+00 -0.5795823E+00 0.10E-06 0.17E-06
Total Energy = 7.484 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[CIZWUD,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 1 4
Numbers of high, medium and low quality bend parameters = 14 0 7
Numbers of high, medium and low quality torsion parameters = 10 0 16
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.304255904565D+02 0.3042559E+02 0.18E-05 0.61E-07
Stretch = 0.175721149980D+01 0.1757211E+01 0.53E-07 0.30E-07
Bend = 0.260279482448D+01 0.2602795E+01 0.18E-06 0.68E-07
Proper Torsion = 0.462715446999D-06 0.0000000E+00 0.46E-06 2.0
Out-of-Plane = 0.142927158038D-06 0.1429272E-06 0.54E-14 0.38E-07
Stretch-bend = 0.856056179361D+00 0.8560567E+00 0.51E-06 0.60E-06
Electrostatic = 0.301314491774D+01 0.3013145E+01 0.52E-07 0.17E-07
Van der Waals = 0.221963824294D+02 0.2219638E+02 0.93E-07 0.42E-08
Total Energy = 30.426 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CIZYEP,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 1 2
Numbers of high, medium and low quality bend parameters = 38 0 9
Numbers of high, medium and low quality torsion parameters = 26 0 27
Interactions examined: 129 of 129 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.476678419406D+02 0.4766784E+02 0.67E-05 0.14E-06
Stretch = 0.492278455602D+01 0.4922784E+01 0.23E-06 0.46E-07
Bend = 0.456677904772D+01 0.4566775E+01 0.37E-05 0.82E-06
Proper Torsion = 0.172971205789D+02 0.1729712E+02 0.33E-05 0.19E-06
Out-of-Plane = -0.872966458560D-01 -0.8729665E-01 0.40E-08 0.45E-07
Stretch-bend = -0.156279827106D+01 -0.1562797E+01 0.84E-06 0.54E-06
Electrostatic = -0.584570132731D+01 -0.5845701E+01 0.11E-06 0.19E-07
Van der Waals = 0.283769540022D+02 0.2837696E+02 0.10E-05 0.36E-07
Total Energy = 47.668 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[CIZZUG,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 2 2
Numbers of high, medium and low quality bend parameters = 26 1 8
Numbers of high, medium and low quality torsion parameters = 19 0 30
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.495759567756D+02 -0.4957595E+02 0.62E-05 0.12E-06
Stretch = 0.113821452489D+01 0.1138214E+01 0.56E-07 0.49E-07
Bend = 0.162565805004D+02 0.1625658E+02 0.37E-05 0.23E-06
Proper Torsion = 0.470255797760D+01 0.4702559E+01 0.10E-05 0.22E-06
Out-of-Plane = -0.681735313568D+00 -0.6817353E+00 0.23E-07 0.34E-07
Stretch-bend = -0.159318521659D+01 -0.1593185E+01 0.15E-06 0.94E-07
Electrostatic = -0.810281196290D+02 -0.8102812E+02 0.23E-05 0.29E-07
Van der Waals = 0.116297303807D+02 0.1162973E+02 0.16E-06 0.13E-07
Total Energy = -49.576 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[COBKIN01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 4
Numbers of high, medium and low quality bend parameters = 27 0 17
Numbers of high, medium and low quality torsion parameters = 15 0 38
Interactions examined: 122 of 122 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.980520401774D+01 0.9805202E+01 0.15E-05 0.16E-06
Stretch = 0.121076382057D+01 0.1210764E+01 0.25E-06 0.20E-06
Bend = 0.480034755817D+01 0.4800347E+01 0.71E-06 0.15E-06
Proper Torsion = 0.459733755160D+01 0.4597337E+01 0.31E-06 0.66E-07
Out-of-Plane = -0.388264590627D+00 -0.3882646E+00 0.36E-07 0.92E-07
Stretch-bend = 0.332887624781D+00 0.3328876E+00 0.35E-07 0.10E-06
Electrostatic = -0.118655831034D+02 -0.1186558E+02 0.64E-06 0.54E-07
Van der Waals = 0.111177151566D+02 0.1111772E+02 0.27E-06 0.25E-07
Total Energy = 9.805 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[COCXUN,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 2 2
Numbers of high, medium and low quality bend parameters = 26 0 8
Numbers of high, medium and low quality torsion parameters = 30 0 18
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.244224791781D+02 0.2442249E+02 0.62E-05 0.25E-06
Stretch = 0.256466408214D+01 0.2564664E+01 0.43E-07 0.17E-07
Bend = 0.873352208862D+01 0.8733528E+01 0.51E-05 0.58E-06
Proper Torsion = -0.151999988001D+01 -0.1520000E+01 0.10E-06 0.66E-07
Out-of-Plane = 0.801325429851D-08 0.8013256E-08 0.15E-14 0.19E-06
Stretch-bend = 0.117282407107D+01 0.1172825E+01 0.79E-06 0.67E-06
Electrostatic = -0.210008193608D+02 -0.2100082E+02 0.80E-06 0.38E-07
Van der Waals = 0.344722881691D+02 0.3447229E+02 0.19E-05 0.56E-07
Total Energy = 24.422 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COGDEH,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 2
Numbers of high, medium and low quality bend parameters = 30 0 11
Numbers of high, medium and low quality torsion parameters = 32 0 30
Interactions examined: 129 of 129 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.106991537747D+03 0.1069915E+03 0.13E-05 0.12E-07
Stretch = 0.297280180521D+01 0.2972801E+01 0.84E-06 0.28E-06
Bend = 0.666393208968D+01 0.6663936E+01 0.36E-05 0.54E-06
Proper Torsion = -0.682999678945D+00 -0.6830000E+00 0.35E-06 0.51E-06
Out-of-Plane = 0.850351135609D-07 0.8503511E-07 0.22E-14 0.25E-07
Stretch-bend = 0.112809617068D+01 0.1128096E+01 0.67E-07 0.59E-07
Electrostatic = 0.655903050039D+02 0.6559031E+02 0.35E-05 0.53E-07
Van der Waals = 0.313194022717D+02 0.3131940E+02 0.15E-05 0.47E-07
Total Energy = 106.992 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COGYAY,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 2
Numbers of high, medium and low quality bend parameters = 23 0 6
Numbers of high, medium and low quality torsion parameters = 20 0 20
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.395656145583D+02 0.3956561E+02 0.18E-05 0.45E-07
Stretch = 0.241900812789D+01 0.2419008E+01 0.13E-06 0.53E-07
Bend = 0.248668336956D+01 0.2486681E+01 0.24E-05 0.96E-06
Proper Torsion = 0.607940045416D-06 0.0000000E+00 0.61E-06 2.0
Out-of-Plane = 0.121786995222D-06 0.1217870E-06 0.15E-13 0.13E-06
Stretch-bend = 0.265620996565D+00 0.2656200E+00 0.11E-05 0.40E-05
Electrostatic = 0.159364782318D+02 0.1593648E+02 0.57E-06 0.36E-07
Van der Waals = 0.184578231027D+02 0.1845782E+02 0.30E-06 0.16E-07
Total Energy = 39.566 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[COHKOZ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 1 2
Numbers of high, medium and low quality bend parameters = 13 0 8
Numbers of high, medium and low quality torsion parameters = 3 0 17
Interactions examined: 56 of 56 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.586205768975D+02 0.5862057E+02 0.96E-05 0.16E-06
Stretch = 0.608774180072D+00 0.6087742E+00 0.51E-08 0.84E-08
Bend = 0.414858298100D+01 0.4148578E+01 0.53E-05 0.13E-05
Proper Torsion = 0.841981907926D+00 0.8419817E+00 0.20E-06 0.24E-06
Out-of-Plane = 0.180245489776D-06 0.1802455E-06 0.11E-13 0.60E-07
Stretch-bend = 0.275428614433D+00 0.2754289E+00 0.28E-06 0.10E-05
Electrostatic = 0.451385143161D+02 0.4513852E+02 0.27E-05 0.59E-07
Van der Waals = 0.760729471769D+01 0.7607295E+01 0.16E-06 0.21E-07
Total Energy = 58.621 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COJFIQ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 5
Numbers of high, medium and low quality bend parameters = 26 0 14
Numbers of high, medium and low quality torsion parameters = 6 0 46
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.749748426927D+02 0.7497483E+02 0.12E-04 0.16E-06
Stretch = 0.211539039111D+01 0.2115390E+01 0.90E-07 0.43E-07
Bend = 0.854195905984D+01 0.8541950E+01 0.88E-05 0.10E-05
Proper Torsion = 0.824680415040D+01 0.8246804E+01 0.87E-06 0.11E-06
Out-of-Plane = -0.389933967548D+00 -0.3899340E+00 0.60E-08 0.15E-07
Stretch-bend = -0.628136733340D-01 -0.6281374E-01 0.63E-07 0.10E-05
Electrostatic = 0.398629492081D+02 0.3986295E+02 0.37E-05 0.92E-07
Van der Waals = 0.166604875241D+02 0.1666049E+02 0.60E-06 0.36E-07
Total Energy = 74.975 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[COKDEL,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 5 1
Numbers of high, medium and low quality bend parameters = 30 5 7
Numbers of high, medium and low quality torsion parameters = 33 3 11
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.118091828972D+02 0.1180918E+02 0.26E-05 0.22E-06
Stretch = 0.213772278944D+01 0.2137723E+01 0.59E-07 0.28E-07
Bend = 0.164056191659D+01 0.1640559E+01 0.30E-05 0.18E-05
Proper Torsion = 0.336490407477D+01 0.3364904E+01 0.39E-06 0.11E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.173433948561D+00 0.1734341E+00 0.10E-06 0.58E-06
Electrostatic = -0.835828670070D+01 -0.8358287E+01 0.16E-06 0.19E-07
Van der Waals = 0.128508468685D+02 0.1285085E+02 0.58E-06 0.45E-07
Total Energy = 11.809 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[COKROJ,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #27 from 4 atoms ---
-- O #25 is doubly bonded to atom S #27
-- O #26 is doubly bonded to atom S #27
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 4 2
Numbers of high, medium and low quality bend parameters = 29 7 9
Numbers of high, medium and low quality torsion parameters = 24 8 26
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.463187324421D+02 0.4631874E+02 0.46E-05 0.99E-07
Stretch = 0.242572280342D+01 0.2425723E+01 0.34E-07 0.14E-07
Bend = 0.133107896619D+02 0.1331079E+02 0.14E-05 0.10E-06
Proper Torsion = 0.371245005319D+01 0.3712452E+01 0.19E-05 0.51E-06
Out-of-Plane = 0.800832213477D+00 0.8008322E+00 0.15E-08 0.19E-08
Stretch-bend = -0.750700728081D-01 -0.7506926E-01 0.82E-06 0.11E-04
Electrostatic = 0.639288748516D+01 0.6392888E+01 0.37E-06 0.58E-07
Van der Waals = 0.197511202978D+02 0.1975112E+02 0.68E-06 0.35E-07
Total Energy = 46.319 kcal/mol
Read 44 atoms. Structure name, if any, appears on next line:
[COLZUY,44,44,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 40 2 4
Numbers of high, medium and low quality bend parameters = 70 6 14
Numbers of high, medium and low quality torsion parameters = 78 0 52
Interactions examined: 266 of 266 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.436799612896D+02 0.4367997E+02 0.85E-05 0.19E-06
Stretch = 0.345058214862D+01 0.3450583E+01 0.36E-06 0.10E-06
Bend = 0.317489995958D+02 0.3174901E+02 0.67E-05 0.21E-06
Proper Torsion = -0.168547528195D+02 -0.1685475E+02 0.12E-05 0.73E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.424359024145D+00 0.4243593E+00 0.27E-06 0.63E-06
Electrostatic = -0.900799873166D+01 -0.9007999E+01 0.27E-06 0.29E-07
Van der Waals = 0.339187720723D+02 0.3391877E+02 0.22E-05 0.66E-07
Total Energy = 43.680 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COMDIR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 2
Numbers of high, medium and low quality bend parameters = 43 0 5
Numbers of high, medium and low quality torsion parameters = 61 0 24
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.462922979987D+02 0.4629230E+02 0.45E-05 0.96E-07
Stretch = 0.338149217230D+01 0.3381493E+01 0.20E-06 0.60E-07
Bend = 0.342417326461D+02 0.3424173E+02 0.29E-05 0.85E-07
Proper Torsion = -0.616643428523D+00 -0.6166442E+00 0.72E-06 0.12E-05
Out-of-Plane = 0.445573264797D-01 0.4455733E-01 0.28E-08 0.63E-07
Stretch-bend = -0.917693533332D+00 -0.9176934E+00 0.97E-07 0.11E-06
Electrostatic = -0.107894256032D+02 -0.1078942E+02 0.71E-06 0.66E-07
Van der Waals = 0.209482784189D+02 0.2094828E+02 0.82E-08 0.39E-09
Total Energy = 46.292 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[COMKAQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 1 1
Numbers of high, medium and low quality bend parameters = 27 0 8
Numbers of high, medium and low quality torsion parameters = 41 0 15
Interactions examined: 109 of 109 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.761769954200D+01 -0.7617700E+01 0.81E-07 0.11E-07
Stretch = 0.665513943400D+00 0.6655139E+00 0.11E-07 0.16E-07
Bend = 0.685843665406D+01 0.6858435E+01 0.25E-05 0.36E-06
Proper Torsion = 0.726145683859D+01 0.7261457E+01 0.35E-06 0.48E-07
Out-of-Plane = 0.414414769725D-03 0.4144148E-03 0.27E-10 0.66E-07
Stretch-bend = -0.410246984482D+00 -0.4102461E+00 0.85E-06 0.21E-05
Electrostatic = -0.262786727811D+02 -0.2627867E+02 0.15E-05 0.58E-07
Van der Waals = 0.428539837280D+01 0.4285398E+01 0.11E-06 0.26E-07
Total Energy = -7.618 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COMWOQ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 1
Numbers of high, medium and low quality bend parameters = 26 0 4
Numbers of high, medium and low quality torsion parameters = 15 0 29
Interactions examined: 93 of 93 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.310510036141D+02 0.3105100E+02 0.80E-06 0.26E-07
Stretch = 0.186589284125D+01 0.1865893E+01 0.19E-06 0.10E-06
Bend = 0.158325927751D+01 0.1583259E+01 0.17E-06 0.11E-06
Proper Torsion = 0.593822910178D-06 0.0000000E+00 0.59E-06 2.0
Out-of-Plane = 0.149175589066D-07 0.1491756E-07 0.19E-14 0.13E-06
Stretch-bend = -0.790332907259D+00 -0.7903324E+00 0.53E-06 0.67E-06
Electrostatic = 0.147838234815D+02 0.1478382E+02 0.47E-06 0.32E-07
Van der Waals = 0.136083603123D+02 0.1360836E+02 0.22E-07 0.16E-08
Total Energy = 31.051 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[COMWUW,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 1
Numbers of high, medium and low quality bend parameters = 43 0 5
Numbers of high, medium and low quality torsion parameters = 31 0 33
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.237458263034D+02 0.2374582E+02 0.15E-05 0.63E-07
Stretch = 0.229064312657D+01 0.2290643E+01 0.89E-07 0.39E-07
Bend = 0.314791383950D+01 0.3147912E+01 0.18E-05 0.58E-06
Proper Torsion = 0.259343515893D-01 0.2593438E-01 0.30E-07 0.11E-05
Out-of-Plane = 0.423214762274D-02 0.4232147E-02 0.38E-09 0.90E-07
Stretch-bend = -0.457714219900D+00 -0.4577146E+00 0.34E-06 0.74E-06
Electrostatic = -0.164824381001D+01 -0.1648244E+01 0.25E-07 0.15E-07
Van der Waals = 0.203830608680D+02 0.2038306E+02 0.41E-06 0.20E-07
Total Energy = 23.746 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[CONBAI,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 4
Numbers of high, medium and low quality bend parameters = 50 0 22
Numbers of high, medium and low quality torsion parameters = 47 0 61
Interactions examined: 218 of 218 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.127164870281D+03 -0.1271649E+03 0.67E-05 0.53E-07
Stretch = 0.401726722349D+01 0.4017267E+01 0.37E-08 0.92E-09
Bend = 0.136712260408D+02 0.1367123E+02 0.43E-05 0.31E-06
Proper Torsion = -0.323327174058D+01 -0.3233272E+01 0.57E-06 0.18E-06
Out-of-Plane = -0.319835686067D+00 -0.3198357E+00 0.66E-08 0.21E-07
Stretch-bend = -0.249626650263D+01 -0.2496266E+01 0.38E-06 0.15E-06
Electrostatic = -0.169765103655D+03 -0.1697651E+03 0.13E-04 0.75E-07
Van der Waals = 0.309611140387D+02 0.3096111E+02 0.84E-06 0.27E-07
Total Energy = -127.165 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[CONFAM,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 1
Numbers of high, medium and low quality bend parameters = 10 0 3
Numbers of high, medium and low quality torsion parameters = 3 0 6
Interactions examined: 31 of 31 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.446838512878D+02 -0.4468385E+02 0.58E-05 0.13E-06
Stretch = 0.348096496238D+00 0.3480965E+00 0.36E-07 0.10E-06
Bend = 0.636137931514D+01 0.6361385E+01 0.51E-05 0.80E-06
Proper Torsion = 0.838073927708D+00 0.8380739E+00 0.78E-07 0.93E-07
Out-of-Plane = -0.146630809033D-07 -0.1466308E-07 0.51E-15 0.35E-07
Stretch-bend = -0.218059344318D+00 -0.2180594E+00 0.61E-07 0.28E-06
Electrostatic = -0.578388090069D+02 -0.5783881E+02 0.29E-05 0.49E-07
Van der Waals = 0.582546733893D+01 0.5825467E+01 0.23E-06 0.39E-07
Total Energy = -44.684 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CONLIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 0
Numbers of high, medium and low quality bend parameters = 53 0 1
Numbers of high, medium and low quality torsion parameters = 68 0 13
Interactions examined: 162 of 162 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.402675846988D+02 0.4026759E+02 0.11E-05 0.26E-07
Stretch = 0.417164573824D+01 0.4171648E+01 0.18E-05 0.43E-06
Bend = 0.635120734161D+01 0.6351207E+01 0.85E-07 0.13E-07
Proper Torsion = 0.520803621426D+01 0.5208036E+01 0.21E-06 0.40E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.134866688438D+00 0.1348678E+00 0.11E-05 0.79E-05
Electrostatic = 0.434880622930D+01 0.4348806E+01 0.15E-06 0.35E-07
Van der Waals = 0.200530224870D+02 0.2005302E+02 0.10E-06 0.51E-08
Total Energy = 40.268 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CORDOC,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #12 is doubly bonded to atom S #1
-- O #13 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 0
Numbers of high, medium and low quality bend parameters = 26 10 3
Numbers of high, medium and low quality torsion parameters = 30 12 10
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.576957313758D+02 0.5769573E+02 0.69E-05 0.12E-06
Stretch = 0.199817824199D+01 0.1998178E+01 0.12E-06 0.59E-07
Bend = 0.484522744089D+01 0.4845228E+01 0.28E-06 0.57E-07
Proper Torsion = 0.603411485290D+01 0.6034114E+01 0.49E-06 0.82E-07
Out-of-Plane = 0.319457833265D-01 0.3194578E-01 0.32E-09 0.10E-07
Stretch-bend = 0.738676125895D+00 0.7386767E+00 0.54E-06 0.73E-06
Electrostatic = 0.227577750041D+02 0.2275777E+02 0.65E-06 0.29E-07
Van der Waals = 0.212898139267D+02 0.2128981E+02 0.18E-05 0.86E-07
Total Energy = 57.696 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[CORWUB10,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 2 1
Numbers of high, medium and low quality bend parameters = 4 1 4
Numbers of high, medium and low quality torsion parameters = 2 0 6
Interactions examined: 24 of 24 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.840180251888D+02 -0.8401802E+02 0.46E-05 0.54E-07
Stretch = 0.325724726153D+00 0.3257248E+00 0.52E-08 0.16E-07
Bend = 0.824518665983D+01 0.8245188E+01 0.15E-06 0.18E-07
Proper Torsion = 0.981000171841D+00 0.9810001E+00 0.46E-07 0.47E-07
Out-of-Plane = 0.148346544747D-06 0.1483465E-06 0.81E-15 0.55E-08
Stretch-bend = -0.686957335143D+00 -0.6869566E+00 0.69E-06 0.10E-05
Electrostatic = -0.100254981365D+03 -0.1002550E+03 0.63E-06 0.63E-08
Van der Waals = 0.737200180476D+01 0.7372002E+01 0.16E-06 0.21E-07
Total Energy = -84.018 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COSFAR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 2
Numbers of high, medium and low quality bend parameters = 24 0 7
Numbers of high, medium and low quality torsion parameters = 24 0 18
Interactions examined: 92 of 92 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.815994174563D-01 0.8159659E-01 0.28E-05 0.35E-04
Stretch = 0.144987596537D+01 0.1449876E+01 0.13E-06 0.92E-07
Bend = 0.817155426673D+01 0.8171551E+01 0.35E-05 0.43E-06
Proper Torsion = -0.150479170697D+01 -0.1504792E+01 0.15E-06 0.99E-07
Out-of-Plane = 0.679586358772D-07 0.6795864E-07 0.20E-14 0.29E-07
Stretch-bend = -0.355433388231D+00 -0.3554332E+00 0.19E-06 0.54E-06
Electrostatic = -0.238441298472D+02 -0.2384413E+02 0.28E-06 0.12E-07
Van der Waals = 0.161645240598D+02 0.1616452E+02 0.19E-07 0.12E-08
Total Energy = 0.082 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[COSSEI,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 4 2
Numbers of high, medium and low quality bend parameters = 14 2 8
Numbers of high, medium and low quality torsion parameters = 14 0 15
Interactions examined: 68 of 68 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.739531701607D+02 -0.7395316E+02 0.70E-05 0.95E-07
Stretch = 0.100930259274D+01 0.1009302E+01 0.96E-07 0.95E-07
Bend = 0.147440494141D+02 0.1474405E+02 0.61E-06 0.42E-07
Proper Torsion = -0.353894475122D+00 -0.3538943E+00 0.18E-06 0.51E-06
Out-of-Plane = -0.359229458050D+00 -0.3592295E+00 0.17E-07 0.48E-07
Stretch-bend = -0.563664820036D+00 -0.5636649E+00 0.34E-07 0.59E-07
Electrostatic = -0.994958143209D+02 -0.9949582E+02 0.29E-05 0.29E-07
Van der Waals = 0.110660809066D+02 0.1106608E+02 0.14E-06 0.13E-07
Total Energy = -73.953 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[COSWIQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 1 2
Numbers of high, medium and low quality bend parameters = 29 0 7
Numbers of high, medium and low quality torsion parameters = 24 0 17
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.272587290665D+02 0.2725872E+02 0.87E-05 0.32E-06
Stretch = 0.140799762205D+01 0.1407998E+01 0.13E-06 0.95E-07
Bend = 0.931062147018D+01 0.9310616E+01 0.59E-05 0.64E-06
Proper Torsion = 0.139845613746D+02 0.1398456E+02 0.23E-05 0.17E-06
Out-of-Plane = 0.739825003450D-01 0.7398251E-01 0.66E-08 0.90E-07
Stretch-bend = 0.107596734793D+00 0.1075967E+00 0.62E-07 0.57E-06
Electrostatic = -0.198961253953D+02 -0.1989613E+02 0.40E-06 0.20E-07
Van der Waals = 0.222700947599D+02 0.2227010E+02 0.84E-06 0.38E-07
Total Energy = 27.259 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[COTMON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 4
Numbers of high, medium and low quality bend parameters = 18 0 12
Numbers of high, medium and low quality torsion parameters = 18 0 22
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.234929962640D+02 0.2349300E+02 0.20E-05 0.83E-07
Stretch = 0.188611559064D+01 0.1886116E+01 0.80E-07 0.42E-07
Bend = 0.128473033556D+02 0.1284730E+02 0.35E-07 0.27E-08
Proper Torsion = 0.129100023499D+01 0.1291000E+01 0.23E-06 0.18E-06
Out-of-Plane = 0.356351484675D-07 0.3563514E-07 0.56E-14 0.16E-06
Stretch-bend = 0.231504610761D+00 0.2315035E+00 0.11E-05 0.49E-05
Electrostatic = -0.162371072811D+02 -0.1623711E+02 0.96E-06 0.59E-07
Van der Waals = 0.234741797176D+02 0.2347418E+02 0.14E-05 0.60E-07
Total Energy = 23.493 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[COTPEG,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 1
Numbers of high, medium and low quality bend parameters = 18 0 4
Numbers of high, medium and low quality torsion parameters = 20 0 7
Interactions examined: 63 of 63 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.439514862041D+02 0.4395148E+02 0.53E-05 0.12E-06
Stretch = 0.124254350225D+01 0.1242543E+01 0.43E-07 0.35E-07
Bend = 0.440453804549D+01 0.4404534E+01 0.42E-05 0.95E-06
Proper Torsion = -0.942565612342D+00 -0.9425658E+00 0.19E-06 0.20E-06
Out-of-Plane = 0.467782616734D-08 0.4677826E-08 0.48E-15 0.10E-06
Stretch-bend = 0.505457138975D+00 0.5054567E+00 0.45E-06 0.90E-06
Electrostatic = 0.321024700060D+02 0.3210247E+02 0.39E-06 0.12E-07
Van der Waals = 0.663904311900D+01 0.6639043E+01 0.21E-06 0.32E-07
Total Energy = 43.951 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[COTRIM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 32 0 8
Numbers of high, medium and low quality torsion parameters = 28 0 28
Interactions examined: 122 of 122 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.463435572556D+02 0.4634356E+02 0.20E-05 0.43E-07
Stretch = 0.369827028691D+01 0.3698270E+01 0.20E-06 0.55E-07
Bend = 0.407566024672D+01 0.4075663E+01 0.24E-05 0.58E-06
Proper Torsion = 0.365033428384D+01 0.3650334E+01 0.64E-06 0.18E-06
Out-of-Plane = 0.181973468403D-01 0.1819735E-01 0.15E-08 0.82E-07
Stretch-bend = 0.186774817741D-01 0.1867806E-01 0.58E-06 0.31E-04
Electrostatic = -0.191748914245D+00 -0.1917489E+00 0.12E-07 0.63E-07
Van der Waals = 0.350741665237D+02 0.3507417E+02 0.26E-05 0.75E-07
Total Energy = 46.344 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[COVHUQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 4
Numbers of high, medium and low quality bend parameters = 12 0 11
Numbers of high, medium and low quality torsion parameters = 0 0 16
Interactions examined: 55 of 55 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.348435776697D+02 -0.3484357E+02 0.31E-05 0.90E-07
Stretch = 0.123073206032D+00 0.1230732E+00 0.14E-07 0.12E-06
Bend = 0.125499140025D+01 0.1254992E+01 0.61E-06 0.48E-06
Proper Torsion = -0.169102454516D+02 -0.1691025E+02 0.44E-06 0.26E-07
Out-of-Plane = 0.179057464796D-02 0.1790575E-02 0.13E-10 0.70E-08
Stretch-bend = -0.249671776997D-01 -0.2496682E-01 0.36E-06 0.14E-04
Electrostatic = -0.233236948792D+02 -0.2332370E+02 0.65E-06 0.28E-07
Van der Waals = 0.403547465786D+01 0.4035475E+01 0.12E-06 0.30E-07
Total Energy = -34.844 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[COVMAB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 0
Numbers of high, medium and low quality bend parameters = 48 0 8
Numbers of high, medium and low quality torsion parameters = 38 0 30
Interactions examined: 155 of 155 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.548867956051D+02 0.5488680E+02 0.44E-05 0.80E-07
Stretch = 0.159279551790D+01 0.1592795E+01 0.38E-06 0.24E-06
Bend = 0.793354934270D+01 0.7933550E+01 0.54E-06 0.68E-07
Proper Torsion = 0.342983544206D+01 0.3429836E+01 0.12E-06 0.34E-07
Out-of-Plane = 0.535168899903D-06 0.5351689E-06 0.48E-13 0.91E-07
Stretch-bend = 0.276030288146D+00 0.2760295E+00 0.82E-06 0.30E-05
Electrostatic = 0.233331813979D+02 0.2333318E+02 0.17E-07 0.72E-09
Van der Waals = 0.183214030812D+02 0.1832140E+02 0.42E-06 0.23E-07
Total Energy = 54.887 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[COVXIU,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #8 from 4 atoms ---
-- O #9 is doubly bonded to atom S #8
-- O #10 is doubly bonded to atom S #8
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 6 0
Numbers of high, medium and low quality bend parameters = 41 11 4
Numbers of high, medium and low quality torsion parameters = 34 16 22
Interactions examined: 162 of 162 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.136045233719D+03 -0.1360452E+03 0.67E-05 0.49E-07
Stretch = 0.299945840730D+01 0.2999459E+01 0.14E-06 0.48E-07
Bend = 0.595471966129D+01 0.5954721E+01 0.18E-05 0.30E-06
Proper Torsion = 0.831799250358D+01 0.8317992E+01 0.29E-06 0.35E-07
Out-of-Plane = 0.101523595569D+01 0.1015236E+01 0.18E-06 0.18E-06
Stretch-bend = -0.162483709751D+00 -0.1624839E+00 0.24E-06 0.15E-05
Electrostatic = -0.186790844084D+03 -0.1867908E+03 0.37E-05 0.20E-07
Van der Waals = 0.326206875473D+02 0.3262069E+02 0.20E-05 0.60E-07
Total Energy = -136.045 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[COWTIR,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 4 0
Numbers of high, medium and low quality bend parameters = 45 8 3
Numbers of high, medium and low quality torsion parameters = 55 5 20
Interactions examined: 168 of 168 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.712273692021D+02 -0.7122737E+02 0.20E-05 0.28E-07
Stretch = 0.546781888978D+01 0.5467819E+01 0.15E-06 0.28E-07
Bend = 0.142275695798D+02 0.1422757E+02 0.19E-05 0.13E-06
Proper Torsion = -0.880916151775D+01 -0.8809164E+01 0.25E-05 0.29E-06
Out-of-Plane = 0.540343998592D-02 0.5403440E-02 0.59E-11 0.11E-08
Stretch-bend = -0.280421442081D+01 -0.2804214E+01 0.42E-06 0.15E-06
Electrostatic = -0.105015962585D+03 -0.1050160E+03 0.19E-05 0.18E-07
Van der Waals = 0.257011774121D+02 0.2570118E+02 0.18E-06 0.72E-08
Total Energy = -71.227 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[COXBAS,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #5 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 0
Numbers of high, medium and low quality bend parameters = 27 9 5
Numbers of high, medium and low quality torsion parameters = 10 15 14
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.538668839091D+01 -0.5386690E+01 0.13E-05 0.24E-06
Stretch = 0.196783223288D+00 0.1967832E+00 0.38E-07 0.19E-06
Bend = 0.137983078385D+02 0.1379831E+02 0.14E-05 0.10E-06
Proper Torsion = 0.322034829208D+01 0.3220348E+01 0.41E-06 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.924933460209D+00 -0.9249350E+00 0.15E-05 0.16E-05
Electrostatic = -0.274989366281D+02 -0.2749894E+02 0.93E-06 0.34E-07
Van der Waals = 0.582174234355D+01 0.5821743E+01 0.19E-06 0.33E-07
Total Energy = -5.387 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[COXZEU,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 3
Numbers of high, medium and low quality bend parameters = 15 0 5
Numbers of high, medium and low quality torsion parameters = 8 0 9
Interactions examined: 51 of 51 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.142026345354D+03 -0.1420263E+03 0.87E-05 0.61E-07
Stretch = 0.624191814048D+00 0.6241918E+00 0.53E-07 0.85E-07
Bend = 0.560351098915D+01 0.5603517E+01 0.56E-05 0.10E-05
Proper Torsion = 0.150657864087D+02 0.1506579E+02 0.10E-05 0.66E-07
Out-of-Plane = -0.209294480013D+01 -0.2092945E+01 0.60E-07 0.29E-07
Stretch-bend = 0.480697135835D-01 0.4806899E-01 0.73E-06 0.15E-04
Electrostatic = -0.165848360302D+03 -0.1658484E+03 0.21E-05 0.13E-07
Van der Waals = 0.457340082253D+01 0.4573401E+01 0.33E-06 0.71E-07
Total Energy = -142.026 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[COYMOS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 29 0 16
Numbers of high, medium and low quality torsion parameters = 28 0 38
Interactions examined: 138 of 138 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.284238713255D+01 0.2842389E+01 0.17E-05 0.61E-06
Stretch = 0.284172723134D+01 0.2841727E+01 0.26E-06 0.93E-07
Bend = 0.763193060651D+01 0.7631931E+01 0.22E-06 0.29E-07
Proper Torsion = 0.174646517785D+02 0.1746465E+02 0.67E-06 0.38E-07
Out-of-Plane = -0.226718583012D+01 -0.2267186E+01 0.33E-06 0.15E-06
Stretch-bend = 0.169997476527D+00 0.1700001E+00 0.26E-05 0.15E-04
Electrostatic = -0.449546414470D+02 -0.4495464E+02 0.18E-05 0.40E-07
Van der Waals = 0.219559073168D+02 0.2195591E+02 0.50E-06 0.23E-07
Total Energy = 2.842 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[COYNAF,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 1
Numbers of high, medium and low quality bend parameters = 24 0 6
Numbers of high, medium and low quality torsion parameters = 29 0 15
Interactions examined: 93 of 93 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.785595154836D+02 0.7855952E+02 0.14E-05 0.18E-07
Stretch = 0.138551804551D+01 0.1385518E+01 0.29E-07 0.21E-07
Bend = 0.166046335463D+02 0.1660464E+02 0.17E-05 0.10E-06
Proper Torsion = 0.953805243223D-01 0.9538022E-01 0.30E-06 0.31E-05
Out-of-Plane = 0.493759202514D-01 0.4937593E-01 0.50E-08 0.10E-06
Stretch-bend = 0.194904250701D+00 0.1949052E+00 0.91E-06 0.47E-05
Electrostatic = 0.451877229765D+02 0.4518772E+02 0.17E-05 0.38E-07
Van der Waals = 0.150419802200D+02 0.1504198E+02 0.43E-06 0.29E-07
Total Energy = 78.560 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[COYVIV,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #13 from 4 atoms ---
-- O #14 is doubly bonded to atom S #13
-- O #15 is doubly bonded to atom S #13
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 6 2
Numbers of high, medium and low quality bend parameters = 23 14 8
Numbers of high, medium and low quality torsion parameters = 17 21 21
Interactions examined: 132 of 132 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.761741951633D+02 -0.7617419E+02 0.83E-06 0.11E-07
Stretch = 0.227912451646D+01 0.2279124E+01 0.49E-06 0.22E-06
Bend = 0.725326421849D+01 0.7253263E+01 0.17E-05 0.23E-06
Proper Torsion = -0.429006593413D-01 -0.4290087E-01 0.21E-06 0.49E-05
Out-of-Plane = -0.669877454304D+00 -0.6698775E+00 0.44E-07 0.66E-07
Stretch-bend = 0.231820001341D+00 0.2318191E+00 0.91E-06 0.39E-05
Electrostatic = -0.104580627115D+03 -0.1045806E+03 0.73E-05 0.70E-07
Van der Waals = 0.193550013295D+02 0.1935500E+02 0.18E-05 0.92E-07
Total Energy = -76.174 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUBTUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 1
Numbers of high, medium and low quality bend parameters = 46 0 5
Numbers of high, medium and low quality torsion parameters = 38 0 30
Interactions examined: 149 of 149 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.629948866204D+02 0.6299489E+02 0.17E-05 0.27E-07
Stretch = 0.330985455301D+01 0.3309855E+01 0.19E-06 0.58E-07
Bend = 0.306399812654D+01 0.3064000E+01 0.22E-05 0.73E-06
Proper Torsion = 0.242577160612D+00 0.2425763E+00 0.84E-06 0.35E-05
Out-of-Plane = 0.374336668912D-01 0.3743368E-01 0.95E-08 0.25E-06
Stretch-bend = 0.250149329526D+00 0.2501497E+00 0.34E-06 0.14E-05
Electrostatic = 0.336572853650D+02 0.3365728E+02 0.16E-05 0.47E-07
Van der Waals = 0.224335884188D+02 0.2243359E+02 0.39E-06 0.17E-07
Total Energy = 62.995 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[CUCDAF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 4
Numbers of high, medium and low quality bend parameters = 37 0 16
Numbers of high, medium and low quality torsion parameters = 42 0 37
Interactions examined: 161 of 161 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.625853841001D+02 0.6258539E+02 0.41E-05 0.65E-07
Stretch = 0.444631651706D+01 0.4446317E+01 0.68E-06 0.15E-06
Bend = 0.414798956343D+01 0.4147992E+01 0.26E-05 0.62E-06
Proper Torsion = 0.823748758322D+01 0.8237487E+01 0.74E-06 0.90E-07
Out-of-Plane = 0.383220073679D-01 0.3832201E-01 0.18E-08 0.46E-07
Stretch-bend = 0.109481658168D+01 0.1094818E+01 0.18E-05 0.16E-05
Electrostatic = 0.152684119592D+02 0.1526841E+02 0.32E-06 0.21E-07
Van der Waals = 0.293520398882D+02 0.2935204E+02 0.55E-06 0.19E-07
Total Energy = 62.585 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUCHOX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 4
Numbers of high, medium and low quality bend parameters = 39 0 19
Numbers of high, medium and low quality torsion parameters = 23 0 67
Interactions examined: 178 of 178 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.125166862965D+02 0.1251669E+02 0.11E-05 0.88E-07
Stretch = 0.251898379744D+01 0.2518983E+01 0.43E-06 0.17E-06
Bend = 0.806896181237D+01 0.8068960E+01 0.16E-05 0.20E-06
Proper Torsion = 0.146341241461D+02 0.1463413E+02 0.35E-05 0.24E-06
Out-of-Plane = 0.563577322951D-01 0.5635773E-01 0.16E-08 0.29E-07
Stretch-bend = -0.109110626895D+01 -0.1091106E+01 0.93E-07 0.85E-07
Electrostatic = -0.234964522767D+02 -0.2349645E+02 0.55E-07 0.23E-08
Van der Waals = 0.118258173539D+02 0.1182582E+02 0.12E-05 0.10E-06
Total Energy = 12.517 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[CUCHUD,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 2 2
Numbers of high, medium and low quality bend parameters = 31 1 8
Numbers of high, medium and low quality torsion parameters = 23 0 29
Interactions examined: 118 of 118 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.107865791930D+03 0.1078658E+03 0.82E-05 0.76E-07
Stretch = 0.173574080667D+01 0.1735741E+01 0.15E-06 0.84E-07
Bend = 0.689547148817D+01 0.6895470E+01 0.18E-05 0.26E-06
Proper Torsion = 0.410647582420D+01 0.4106476E+01 0.48E-06 0.12E-06
Out-of-Plane = 0.149215554197D-01 0.1492156E-01 0.81E-09 0.54E-07
Stretch-bend = 0.862572289544D+00 0.8625713E+00 0.99E-06 0.11E-05
Electrostatic = 0.718675701648D+02 0.7186757E+02 0.12E-05 0.17E-07
Van der Waals = 0.223830398014D+02 0.2238304E+02 0.33E-06 0.15E-07
Total Energy = 107.866 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CUDJAM,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 5
Numbers of high, medium and low quality bend parameters = 16 0 21
Numbers of high, medium and low quality torsion parameters = 5 0 43
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.640319938267D+02 0.6403200E+02 0.39E-05 0.60E-07
Stretch = 0.120997159815D+01 0.1209972E+01 0.51E-07 0.42E-07
Bend = 0.492712777001D+01 0.4927132E+01 0.44E-05 0.88E-06
Proper Torsion = 0.198567929634D+02 0.1985679E+02 0.51E-06 0.26E-07
Out-of-Plane = -0.117920350146D+01 -0.1179204E+01 0.11E-06 0.94E-07
Stretch-bend = 0.536148460839D+00 0.5361490E+00 0.50E-06 0.94E-06
Electrostatic = 0.271028947770D+02 0.2710290E+02 0.95E-06 0.35E-07
Van der Waals = 0.115782617587D+02 0.1157826E+02 0.38E-06 0.33E-07
Total Energy = 64.032 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[CUDNEU,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 4 0
Numbers of high, medium and low quality bend parameters = 50 9 9
Numbers of high, medium and low quality torsion parameters = 56 0 43
Interactions examined: 202 of 202 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.465741167245D+02 0.4657411E+02 0.48E-05 0.10E-06
Stretch = 0.132707583586D+02 0.1327076E+02 0.26E-05 0.20E-06
Bend = 0.953064855054D+01 0.9530646E+01 0.22E-05 0.23E-06
Proper Torsion = 0.105804292666D+01 0.1058041E+01 0.17E-05 0.16E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.113450395479D+02 -0.1134504E+02 0.21E-05 0.18E-06
Electrostatic = 0.199802991326D+02 0.1998030E+02 0.14E-06 0.68E-08
Van der Waals = 0.140794073040D+02 0.1407941E+02 0.57E-06 0.40E-07
Total Energy = 46.574 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[CUDPAS,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 2 2
Numbers of high, medium and low quality bend parameters = 17 1 6
Numbers of high, medium and low quality torsion parameters = 13 0 19
Interactions examined: 73 of 73 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.122636597605D+03 0.1226366E+03 0.86E-05 0.70E-07
Stretch = 0.140915448355D+01 0.1409155E+01 0.51E-07 0.36E-07
Bend = 0.116561860921D+02 0.1165618E+02 0.38E-05 0.33E-06
Proper Torsion = 0.139542311136D+02 0.1395423E+02 0.81E-06 0.58E-07
Out-of-Plane = 0.381340045541D+00 0.3813400E+00 0.19E-07 0.49E-07
Stretch-bend = 0.111022307817D+01 0.1110224E+01 0.10E-05 0.95E-06
Electrostatic = 0.710518354972D+02 0.7105183E+02 0.14E-05 0.20E-07
Van der Waals = 0.230736272950D+02 0.2307363E+02 0.17E-05 0.75E-07
Total Energy = 122.637 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[CUDPOG,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 32 0 12
Numbers of high, medium and low quality torsion parameters = 34 0 28
Interactions examined: 132 of 132 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.393627146918D+02 0.3936272E+02 0.20E-05 0.50E-07
Stretch = 0.293782768931D+01 0.2937828E+01 0.14E-06 0.46E-07
Bend = 0.155360724840D+02 0.1553607E+02 0.36E-05 0.23E-06
Proper Torsion = 0.994666652727D+01 0.9946668E+01 0.11E-05 0.12E-06
Out-of-Plane = 0.921560616904D-01 0.9215607E-01 0.58E-08 0.63E-07
Stretch-bend = 0.287670024539D+00 0.2876699E+00 0.13E-06 0.44E-06
Electrostatic = -0.163714412632D+02 -0.1637144E+02 0.38E-06 0.23E-07
Van der Waals = 0.269337631682D+02 0.2693376E+02 0.16E-05 0.58E-07
Total Energy = 39.363 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[CUDREY,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 3
Numbers of high, medium and low quality bend parameters = 6 0 10
Numbers of high, medium and low quality torsion parameters = 1 0 19
Interactions examined: 47 of 47 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.262919959840D+02 -0.2629199E+02 0.19E-05 0.72E-07
Stretch = 0.105521333783D+00 0.1055213E+00 0.50E-08 0.48E-07
Bend = 0.296440494930D+01 0.2964406E+01 0.11E-05 0.36E-06
Proper Torsion = 0.221609154263D-07 0.0000000E+00 0.22E-07 2.0
Out-of-Plane = 0.125562935736D-07 0.1255630E-07 0.20E-14 0.16E-06
Stretch-bend = -0.776274071559D-03 -0.7762756E-03 0.15E-08 0.19E-05
Electrostatic = -0.292018025857D+02 -0.2920180E+02 0.13E-05 0.44E-07
Van der Waals = -0.159343441973D+00 -0.1593434E+00 0.21E-07 0.13E-06
Total Energy = -26.292 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[CUFFAK,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 2 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
SUBRING 5 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 41 0 0
Numbers of high, medium and low quality bend parameters = 63 0 4
Numbers of high, medium and low quality torsion parameters = 83 0 24
Interactions examined: 215 of 215 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.483457925743D+02 0.4834579E+02 0.21E-05 0.44E-07
Stretch = 0.483570903915D+01 0.4835710E+01 0.53E-06 0.11E-06
Bend = 0.163827493535D+02 0.1638275E+02 0.20E-06 0.12E-07
Proper Torsion = 0.341573376024D+01 0.3415733E+01 0.66E-06 0.19E-06
Out-of-Plane = 0.239297484940D-01 0.2392975E-01 0.21E-08 0.86E-07
Stretch-bend = -0.730371037084D-01 -0.7303594E-01 0.12E-05 0.16E-04
Electrostatic = -0.280026708178D+02 -0.2800267E+02 0.53E-06 0.19E-07
Van der Waals = 0.517633785944D+02 0.5176338E+02 0.45E-06 0.87E-08
Total Energy = 48.346 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[CUGBEL,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 1 2
Numbers of high, medium and low quality bend parameters = 49 0 7
Numbers of high, medium and low quality torsion parameters = 59 0 18
Interactions examined: 164 of 164 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.631516177494D+01 -0.6315157E+01 0.44E-05 0.69E-06
Stretch = 0.223390020886D+01 0.2233900E+01 0.14E-06 0.62E-07
Bend = 0.528144284885D+01 0.5281446E+01 0.36E-05 0.68E-06
Proper Torsion = -0.692844685810D+01 -0.6928447E+01 0.88E-07 0.13E-07
Out-of-Plane = 0.107912781115D-01 0.1079128E-01 0.33E-09 0.31E-07
Stretch-bend = 0.261403994496D+00 0.2614048E+00 0.79E-06 0.30E-05
Electrostatic = -0.322346836165D+02 -0.3223468E+02 0.37E-06 0.12E-07
Van der Waals = 0.250604303693D+02 0.2506043E+02 0.16E-06 0.63E-08
Total Energy = -6.315 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CUGGOA,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 4 0
Numbers of high, medium and low quality bend parameters = 26 4 7
Numbers of high, medium and low quality torsion parameters = 26 0 22
Interactions examined: 107 of 107 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.903365786151D+02 0.9033658E+02 0.79E-05 0.87E-07
Stretch = 0.508516085701D+01 0.5085161E+01 0.12E-06 0.25E-07
Bend = 0.115632091728D+02 0.1156321E+02 0.15E-05 0.13E-06
Proper Torsion = 0.143244697442D+01 0.1432447E+01 0.10E-06 0.71E-07
Out-of-Plane = 0.891697482365D-01 0.8916975E-01 0.76E-08 0.85E-07
Stretch-bend = 0.187156599328D+01 0.1871567E+01 0.10E-05 0.54E-06
Electrostatic = 0.477433601184D+02 0.4774336E+02 0.15E-05 0.32E-07
Van der Waals = 0.225516657510D+02 0.2255167E+02 0.51E-06 0.23E-07
Total Energy = 90.337 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[CUGLOF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 5 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 8 1
Numbers of high, medium and low quality bend parameters = 44 7 18
Numbers of high, medium and low quality torsion parameters = 64 0 80
Interactions examined: 245 of 245 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.252948701302D+02 0.2529487E+02 0.36E-05 0.14E-06
Stretch = 0.398816922947D+01 0.3988169E+01 0.51E-06 0.13E-06
Bend = 0.435077705218D+02 0.4350777E+02 0.16E-07 0.38E-09
Proper Torsion = 0.120980126799D+02 0.1209801E+02 0.36E-05 0.30E-06
Out-of-Plane = 0.553764410607D-01 0.5537644E-01 0.77E-09 0.14E-07
Stretch-bend = -0.208337369330D+01 -0.2083376E+01 0.18E-05 0.85E-06
Electrostatic = -0.548625807654D+02 -0.5486258E+02 0.14E-05 0.26E-07
Van der Waals = 0.225914957166D+02 0.2259150E+02 0.20E-06 0.90E-08
Total Energy = 25.295 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[CUJYUB10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 5
Numbers of high, medium and low quality bend parameters = 20 0 16
Numbers of high, medium and low quality torsion parameters = 12 0 30
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.773427525829D+02 0.7734276E+02 0.56E-05 0.72E-07
Stretch = 0.245901464861D+01 0.2459015E+01 0.56E-08 0.23E-08
Bend = 0.613743168386D+01 0.6137437E+01 0.47E-05 0.77E-06
Proper Torsion = 0.802257903167D+01 0.8022580E+01 0.11E-05 0.14E-06
Out-of-Plane = 0.162186143642D-01 0.1621861E-01 0.53E-09 0.33E-07
Stretch-bend = 0.122850197703D+01 0.1228503E+01 0.77E-06 0.63E-06
Electrostatic = 0.328370166376D+02 0.3283702E+02 0.42E-06 0.13E-07
Van der Waals = 0.266419899898D+02 0.2664199E+02 0.12E-05 0.46E-07
Total Energy = 77.343 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[CULGEV10,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 4 4
Numbers of high, medium and low quality bend parameters = 19 9 12
Numbers of high, medium and low quality torsion parameters = 20 9 24
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.639876476539D+01 0.6398765E+01 0.16E-06 0.24E-07
Stretch = 0.182964224358D+01 0.1829642E+01 0.19E-06 0.10E-06
Bend = 0.273535479270D+01 0.2735358E+01 0.25E-05 0.91E-06
Proper Torsion = 0.385394687662D+01 0.3853946E+01 0.91E-06 0.24E-06
Out-of-Plane = 0.197476505693D-02 0.1974765E-02 0.78E-10 0.40E-07
Stretch-bend = -0.768859818492D+00 -0.7688615E+00 0.16E-05 0.21E-05
Electrostatic = -0.173399700633D+02 -0.1733997E+02 0.43E-06 0.25E-07
Van der Waals = 0.160866759693D+02 0.1608668E+02 0.22E-05 0.14E-06
Total Energy = 6.399 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[CULHIA10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 40 0 0
Numbers of high, medium and low quality bend parameters = 81 0 0
Numbers of high, medium and low quality torsion parameters = 123 0 3
Interactions examined: 247 of 247 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.229600769912D+02 0.2296007E+02 0.35E-05 0.15E-06
Stretch = 0.364244113496D+01 0.3642441E+01 0.34E-06 0.93E-07
Bend = 0.616648066703D+01 0.6166479E+01 0.16E-05 0.25E-06
Proper Torsion = -0.255389886953D+02 -0.2553899E+02 0.58E-06 0.23E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.130785337877D+01 0.1307852E+01 0.99E-06 0.76E-06
Electrostatic = 0.974292947060D+01 0.9742929E+01 0.97E-06 0.99E-07
Van der Waals = 0.276393610351D+02 0.2763936E+02 0.61E-06 0.22E-07
Total Energy = 22.960 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CULVEK,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #4 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 3 1
Numbers of high, medium and low quality bend parameters = 48 5 3
Numbers of high, medium and low quality torsion parameters = 63 7 5
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.289712480326D+02 -0.2897125E+02 0.63E-05 0.22E-06
Stretch = 0.342413358278D+01 0.3424134E+01 0.44E-07 0.13E-07
Bend = 0.104037614909D+02 0.1040375E+02 0.73E-05 0.70E-06
Proper Torsion = 0.478193701148D+01 0.4781935E+01 0.18E-05 0.38E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.618442895234D+00 -0.6184422E+00 0.72E-06 0.12E-05
Electrostatic = -0.637771875730D+02 -0.6377719E+02 0.40E-05 0.63E-07
Van der Waals = 0.168145503505D+02 0.1681455E+02 0.49E-07 0.29E-08
Total Energy = -28.971 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUNVAI,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 4 3
Numbers of high, medium and low quality bend parameters = 31 2 13
Numbers of high, medium and low quality torsion parameters = 29 0 27
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.124079563314D+03 0.1240796E+03 0.12E-04 0.94E-07
Stretch = 0.384113700224D+01 0.3841137E+01 0.70E-07 0.18E-07
Bend = 0.104604069654D+02 0.1046041E+02 0.26E-05 0.25E-06
Proper Torsion = 0.110395664024D+02 0.1103957E+02 0.13E-05 0.12E-06
Out-of-Plane = -0.257105185387D+00 -0.2571052E+00 0.16E-07 0.63E-07
Stretch-bend = 0.183927140977D+01 0.1839273E+01 0.12E-05 0.66E-06
Electrostatic = 0.595463214112D+02 0.5954632E+02 0.46E-06 0.77E-08
Van der Waals = 0.376099653079D+02 0.3760997E+02 0.28E-05 0.76E-07
Total Energy = 124.080 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[CUNVEM,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 2 3
Numbers of high, medium and low quality bend parameters = 40 2 12
Numbers of high, medium and low quality torsion parameters = 31 0 37
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.345285347662D+02 0.3452853E+02 0.46E-05 0.13E-06
Stretch = 0.310096323207D+01 0.3100963E+01 0.12E-06 0.38E-07
Bend = 0.593144880233D+01 0.5931448E+01 0.82E-06 0.14E-06
Proper Torsion = 0.101777288835D+02 0.1017773E+02 0.17E-05 0.16E-06
Out-of-Plane = 0.146330868823D-02 0.1463309E-02 0.93E-11 0.64E-08
Stretch-bend = -0.476396192523D+00 -0.4763979E+00 0.17E-05 0.35E-05
Electrostatic = -0.890227425593D+00 -0.8902274E+00 0.11E-07 0.13E-07
Van der Waals = 0.166835541578D+02 0.1668356E+02 0.46E-06 0.28E-07
Total Energy = 34.529 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CURZIY,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 4 4
Numbers of high, medium and low quality bend parameters = 27 8 20
Numbers of high, medium and low quality torsion parameters = 28 6 59
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.394364763941D+02 0.3943648E+02 0.13E-05 0.32E-07
Stretch = 0.350217316243D+01 0.3502173E+01 0.23E-07 0.65E-08
Bend = 0.251253422209D+02 0.2512535E+02 0.30E-05 0.12E-06
Proper Torsion = -0.229476697597D+01 -0.2294767E+01 0.40E-06 0.18E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.198900022202D+01 -0.1989002E+01 0.15E-05 0.77E-06
Electrostatic = 0.234141759584D+01 0.2341418E+01 0.45E-07 0.19E-07
Van der Waals = 0.127513106129D+02 0.1275131E+02 0.26E-06 0.21E-07
Total Energy = 39.436 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CUVFOO,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 0
Numbers of high, medium and low quality bend parameters = 38 0 1
Numbers of high, medium and low quality torsion parameters = 40 0 8
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.439262700715D+02 -0.4392628E+02 0.33E-05 0.75E-07
Stretch = 0.205558646100D+01 0.2055586E+01 0.12E-06 0.60E-07
Bend = 0.984164805236D+01 0.9841645E+01 0.28E-05 0.29E-06
Proper Torsion = -0.564385331603D+01 -0.5643853E+01 0.13E-06 0.23E-07
Out-of-Plane = 0.900476027412D-01 0.9004761E-01 0.49E-08 0.54E-07
Stretch-bend = -0.174209536225D+00 -0.1742097E+00 0.19E-06 0.11E-05
Electrostatic = -0.649868036582D+02 -0.6498680E+02 0.25E-05 0.39E-07
Van der Waals = 0.148913143229D+02 0.1489131E+02 0.18E-06 0.12E-07
Total Energy = -43.926 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[CUVGAB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 4 0
Numbers of high, medium and low quality bend parameters = 32 11 2
Numbers of high, medium and low quality torsion parameters = 37 17 18
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.788525132564D+02 0.7885252E+02 0.29E-05 0.37E-07
Stretch = 0.157978651036D+01 0.1579786E+01 0.90E-07 0.57E-07
Bend = 0.124973033025D+02 0.1249731E+02 0.54E-05 0.43E-06
Proper Torsion = 0.271668242430D+01 0.2716682E+01 0.47E-06 0.17E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.487992155887D+00 -0.4879934E+00 0.12E-05 0.25E-05
Electrostatic = 0.562382618813D+02 0.5623826E+02 0.30E-06 0.52E-08
Van der Waals = 0.630847129380D+01 0.6308471E+01 0.91E-07 0.14E-07
Total Energy = 78.853 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[CUVJOS,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 1
Numbers of high, medium and low quality bend parameters = 10 0 5
Numbers of high, medium and low quality torsion parameters = 6 0 9
Interactions examined: 39 of 39 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.971121685311D+02 0.9711217E+02 0.12E-05 0.12E-07
Stretch = 0.807280241618D+00 0.8072803E+00 0.82E-09 0.10E-08
Bend = 0.187584574899D+01 0.1875846E+01 0.78E-07 0.42E-07
Proper Torsion = 0.420116161896D-01 0.4201154E-01 0.80E-07 0.19E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.712590440880D+00 0.7125903E+00 0.10E-06 0.15E-06
Electrostatic = 0.921661803147D+02 0.9216618E+02 0.45E-05 0.49E-07
Van der Waals = 0.150826016873D+01 0.1508260E+01 0.38E-07 0.25E-07
Total Energy = 97.112 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[CUYRAP,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 1
Numbers of high, medium and low quality bend parameters = 42 0 6
Numbers of high, medium and low quality torsion parameters = 22 0 34
Interactions examined: 133 of 133 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.434251485194D+02 0.4342514E+02 0.81E-05 0.19E-06
Stretch = 0.207526696732D+01 0.2075266E+01 0.61E-06 0.29E-06
Bend = 0.145349762347D+02 0.1453497E+02 0.79E-05 0.54E-06
Proper Torsion = 0.537752017265D+00 0.5377519E+00 0.10E-06 0.19E-06
Out-of-Plane = 0.121296075019D-08 0.1212961E-08 0.18E-16 0.15E-07
Stretch-bend = -0.546497088739D+00 -0.5464964E+00 0.70E-06 0.13E-05
Electrostatic = 0.432208108007D+00 0.4322081E+00 0.13E-07 0.30E-07
Van der Waals = 0.263914422797D+02 0.2639144E+02 0.97E-06 0.37E-07
Total Energy = 43.425 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[CYANAM01,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 3 1
Numbers of high, medium and low quality bend parameters = 0 1 3
Interactions examined: 8 of 8 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.364845845201D+02 -0.3648458E+02 0.35E-05 0.97E-07
Stretch = 0.668800716734D-01 0.6688008E-01 0.55E-08 0.81E-07
Bend = 0.167543322976D+00 0.1675446E+00 0.12E-05 0.73E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.311513316129D-01 0.3115134E-01 0.41E-08 0.13E-06
Electrostatic = -0.367324776794D+02 -0.3673248E+02 0.14E-05 0.39E-07
Van der Waals = -0.176815670291D-01 -0.1768157E-01 0.31E-10 0.17E-08
Total Energy = -36.485 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[CYGUAN01,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 3
Numbers of high, medium and low quality bend parameters = 40 0 15
Numbers of high, medium and low quality torsion parameters = 31 0 47
Interactions examined: 166 of 166 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.254743925942D+03 -0.2547439E+03 0.11E-05 0.42E-08
Stretch = 0.292304262999D+01 0.2923043E+01 0.38E-06 0.13E-06
Bend = 0.996295856667D+01 0.9962957E+01 0.21E-05 0.21E-06
Proper Torsion = 0.269167897201D+02 0.2691679E+02 0.16E-05 0.60E-07
Out-of-Plane = -0.921466153285D+00 -0.9214664E+00 0.20E-06 0.21E-06
Stretch-bend = 0.813603740962D+00 0.8136028E+00 0.94E-06 0.12E-05
Electrostatic = -0.326160845059D+03 -0.3261609E+03 0.17E-04 0.53E-07
Van der Waals = 0.317219906129D+02 0.3172199E+02 0.19E-05 0.61E-07
Total Energy = -254.744 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DABHAP,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #8 from 4 atoms ---
-- O #9 is doubly bonded to atom S #8
-- O #10 is doubly bonded to atom S #8
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 3 2
Numbers of high, medium and low quality bend parameters = 41 5 11
Numbers of high, medium and low quality torsion parameters = 33 8 29
Interactions examined: 162 of 162 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.612697536297D+02 -0.6126976E+02 0.27E-05 0.44E-07
Stretch = 0.216650246618D+01 0.2166502E+01 0.23E-06 0.11E-06
Bend = 0.167795431416D+02 0.1677955E+02 0.36E-05 0.21E-06
Proper Torsion = 0.625396461634D+01 0.6253962E+01 0.31E-05 0.49E-06
Out-of-Plane = 0.754372025549D+00 0.7543721E+00 0.94E-07 0.13E-06
Stretch-bend = 0.366693899580D+00 0.3666931E+00 0.79E-06 0.22E-05
Electrostatic = -0.122257022156D+03 -0.1222570E+03 0.31E-05 0.25E-07
Van der Waals = 0.346661923766D+02 0.3466619E+02 0.13E-05 0.37E-07
Total Energy = -61.270 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DABLIB,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 4
Numbers of high, medium and low quality bend parameters = 16 8 24
Numbers of high, medium and low quality torsion parameters = 0 0 84
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.786362397622D+00 -0.7863546E+00 0.78E-05 0.99E-05
Stretch = 0.923034752096D+00 0.9230348E+00 0.35E-07 0.38E-07
Bend = 0.779434076540D+01 0.7794348E+01 0.75E-05 0.96E-06
Proper Torsion = 0.145012889078D+02 0.1450129E+02 0.14E-05 0.10E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.709210442591D+00 -0.7092103E+00 0.11E-06 0.15E-06
Electrostatic = -0.289735501531D+02 -0.2897355E+02 0.13E-05 0.44E-07
Van der Waals = 0.567773377279D+01 0.5677734E+01 0.35E-06 0.62E-07
Total Energy = -0.786 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DACSAB,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #4 from 4 atoms ---
-- O #2 is doubly bonded to atom P #4
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 2 2
Numbers of high, medium and low quality bend parameters = 48 2 8
Numbers of high, medium and low quality torsion parameters = 60 3 18
Interactions examined: 171 of 171 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.818736384852D+02 -0.8187364E+02 0.35E-05 0.43E-07
Stretch = 0.292745200807D+01 0.2927452E+01 0.16E-06 0.54E-07
Bend = 0.730171198249D+01 0.7301709E+01 0.28E-05 0.38E-06
Proper Torsion = -0.998784492532D+01 -0.9987845E+01 0.50E-06 0.50E-07
Out-of-Plane = 0.128117539320D-02 0.1281175E-02 0.20E-10 0.16E-07
Stretch-bend = -0.147661402512D+00 -0.1476619E+00 0.46E-06 0.31E-05
Electrostatic = -0.107062176906D+03 -0.1070622E+03 0.50E-05 0.46E-07
Van der Waals = 0.250935995825D+02 0.2509360E+02 0.26E-06 0.10E-07
Total Energy = -81.874 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DACYIP,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- S #1 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 1 3
Numbers of high, medium and low quality bend parameters = 53 0 16
Numbers of high, medium and low quality torsion parameters = 35 0 64
Interactions examined: 203 of 203 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.701609082365D+01 0.7016093E+01 0.15E-05 0.21E-06
Stretch = 0.327780436228D+01 0.3277804E+01 0.12E-07 0.38E-08
Bend = 0.733045487021D+01 0.7330456E+01 0.91E-06 0.12E-06
Proper Torsion = 0.575946413987D+01 0.5759463E+01 0.83E-06 0.14E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.549133753737D+00 0.5491333E+00 0.45E-06 0.82E-06
Electrostatic = -0.270556596648D+02 -0.2705566E+02 0.58E-06 0.22E-07
Van der Waals = 0.171548933623D+02 0.1715489E+02 0.51E-06 0.30E-07
Total Energy = 7.016 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DADDAN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 0
Numbers of high, medium and low quality bend parameters = 65 0 0
Numbers of high, medium and low quality torsion parameters = 88 0 10
Interactions examined: 197 of 197 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.141197659893D+02 -0.1411976E+02 0.93E-05 0.66E-06
Stretch = 0.221981049560D+01 0.2219810E+01 0.98E-08 0.44E-08
Bend = 0.156725022778D+02 0.1567251E+02 0.79E-05 0.50E-06
Proper Torsion = -0.143151775187D+01 -0.1431518E+01 0.32E-07 0.22E-07
Out-of-Plane = 0.256028940843D+00 0.2560290E+00 0.94E-08 0.37E-07
Stretch-bend = -0.355609029099D+00 -0.3556100E+00 0.92E-06 0.26E-05
Electrostatic = -0.494532117460D+02 -0.4945321E+02 0.28E-05 0.57E-07
Van der Waals = 0.189722308235D+02 0.1897223E+02 0.88E-07 0.46E-08
Total Energy = -14.120 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DADLAV,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 1
Numbers of high, medium and low quality bend parameters = 24 0 6
Numbers of high, medium and low quality torsion parameters = 19 0 19
Interactions examined: 87 of 87 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.318413817876D+02 0.3184138E+02 0.26E-05 0.82E-07
Stretch = 0.823213470946D+00 0.8232133E+00 0.13E-06 0.16E-06
Bend = 0.154759744746D+02 0.1547597E+02 0.33E-05 0.21E-06
Proper Torsion = 0.656355996094D+01 0.6563560E+01 0.52E-06 0.80E-07
Out-of-Plane = -0.104117951651D+01 -0.1041180E+01 0.26E-06 0.25E-06
Stretch-bend = -0.100887165836D+00 -0.1008872E+00 0.88E-08 0.87E-07
Electrostatic = 0.425838013218D+01 0.4258380E+01 0.20E-06 0.46E-07
Van der Waals = 0.586232043123D+01 0.5862320E+01 0.81E-08 0.14E-08
Total Energy = 31.841 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DADLEZ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 0
Numbers of high, medium and low quality bend parameters = 25 0 4
Numbers of high, medium and low quality torsion parameters = 21 0 15
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.392045154390D+02 0.3920451E+02 0.19E-05 0.48E-07
Stretch = 0.417729712426D+00 0.4177297E+00 0.66E-07 0.16E-06
Bend = 0.114991785179D+02 0.1149918E+02 0.59E-06 0.51E-07
Proper Torsion = 0.520264037644D+01 0.5202640E+01 0.32E-06 0.61E-07
Out-of-Plane = -0.103153677978D+01 -0.1031537E+01 0.81E-07 0.79E-07
Stretch-bend = 0.550681273680D-01 0.5506849E-01 0.36E-06 0.65E-05
Electrostatic = 0.171645203022D+02 0.1716452E+02 0.39E-07 0.22E-08
Van der Waals = 0.589691518236D+01 0.5896915E+01 0.22E-06 0.38E-07
Total Energy = 39.205 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DAFKIE,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 3
Numbers of high, medium and low quality bend parameters = 29 0 6
Numbers of high, medium and low quality torsion parameters = 29 0 12
Interactions examined: 98 of 98 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.186879344984D+02 0.1868793E+02 0.38E-06 0.20E-07
Stretch = 0.169342898789D+01 0.1693429E+01 0.11E-06 0.67E-07
Bend = 0.192355107986D+01 0.1923551E+01 0.12E-06 0.63E-07
Proper Torsion = 0.408064200403D+01 0.4080643E+01 0.70E-06 0.17E-06
Out-of-Plane = -0.144998127889D+01 -0.1449981E+01 0.53E-07 0.37E-07
Stretch-bend = 0.346653430388D-01 0.3466552E-01 0.17E-06 0.50E-05
Electrostatic = -0.763108514717D+01 -0.7631085E+01 0.23E-06 0.30E-07
Van der Waals = 0.200367135096D+02 0.2003671E+02 0.86E-06 0.43E-07
Total Energy = 18.688 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[DAFPUV,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 2 2
Numbers of high, medium and low quality bend parameters = 5 1 9
Numbers of high, medium and low quality torsion parameters = 0 0 18
Interactions examined: 44 of 44 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.319496765450D+02 0.3194967E+02 0.58E-05 0.18E-06
Stretch = 0.243268874275D+00 0.2432689E+00 0.18E-07 0.74E-07
Bend = 0.618960957079D+01 0.6189606E+01 0.34E-05 0.55E-06
Proper Torsion = 0.951618887678D+00 0.9516186E+00 0.28E-06 0.29E-06
Out-of-Plane = -0.236581945697D+00 -0.2365820E+00 0.92E-08 0.39E-07
Stretch-bend = 0.170190547080D+00 0.1701905E+00 0.64E-07 0.37E-06
Electrostatic = 0.203520640285D+02 0.2035206E+02 0.10E-06 0.51E-08
Van der Waals = 0.427950658240D+01 0.4279506E+01 0.38E-06 0.88E-07
Total Energy = 31.950 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DAGTUA,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #4 is doubly bonded to atom S #2
-- O #8 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 8 3
Numbers of high, medium and low quality bend parameters = 18 18 8
Numbers of high, medium and low quality torsion parameters = 0 18 26
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.659341346610D+02 0.6593414E+02 0.69E-05 0.10E-06
Stretch = 0.128865489392D+01 0.1288655E+01 0.30E-07 0.23E-07
Bend = 0.390171114564D+01 0.3901710E+01 0.16E-05 0.41E-06
Proper Torsion = 0.482045361614D+01 0.4820454E+01 0.45E-06 0.93E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.159293196714D+01 0.1592932E+01 0.22E-06 0.14E-06
Electrostatic = 0.452193980418D+02 0.4521940E+02 0.46E-06 0.10E-07
Van der Waals = 0.911098499637D+01 0.9110985E+01 0.19E-06 0.21E-07
Total Energy = 65.934 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DAHBAP,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 1
Numbers of high, medium and low quality bend parameters = 33 0 4
Numbers of high, medium and low quality torsion parameters = 30 0 16
Interactions examined: 106 of 106 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.414284981042D+02 0.4142849E+02 0.46E-05 0.11E-06
Stretch = 0.121001398615D+01 0.1210014E+01 0.12E-06 0.99E-07
Bend = 0.852393671338D+01 0.8523932E+01 0.52E-05 0.61E-06
Proper Torsion = 0.706318371256D+01 0.7063184E+01 0.72E-07 0.10E-07
Out-of-Plane = -0.656760972199D-01 -0.6567610E-01 0.33E-08 0.51E-07
Stretch-bend = 0.736597425319D+00 0.7365978E+00 0.41E-06 0.56E-06
Electrostatic = 0.979707102930D+00 0.9797071E+00 0.41E-07 0.42E-07
Van der Waals = 0.229807352611D+02 0.2298074E+02 0.52E-06 0.23E-07
Total Energy = 41.428 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DAHNAB,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 8 0
Numbers of high, medium and low quality bend parameters = 18 22 8
Numbers of high, medium and low quality torsion parameters = 4 16 43
Interactions examined: 136 of 136 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.189668682440D+01 0.1896686E+01 0.11E-05 0.58E-06
Stretch = 0.238110019056D+01 0.2381100E+01 0.49E-06 0.21E-06
Bend = 0.286457280304D+01 0.2864573E+01 0.28E-06 0.97E-07
Proper Torsion = -0.175931213459D+01 -0.1759312E+01 0.10E-06 0.57E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.307646767008D+01 -0.3076468E+01 0.32E-06 0.10E-06
Electrostatic = 0.745139983390D+00 0.7451400E+00 0.27E-07 0.36E-07
Van der Waals = 0.741653652078D+00 0.7416537E+00 0.29E-07 0.39E-07
Total Energy = 1.897 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DAJXER,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 3
Numbers of high, medium and low quality bend parameters = 47 0 20
Numbers of high, medium and low quality torsion parameters = 51 0 63
Interactions examined: 215 of 215 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.809704460702D+02 -0.8097044E+02 0.23E-05 0.29E-07
Stretch = 0.248965153176D+01 0.2489652E+01 0.39E-06 0.16E-06
Bend = 0.177096435500D+02 0.1770964E+02 0.77E-06 0.43E-07
Proper Torsion = 0.497540780221D+01 0.4975409E+01 0.75E-06 0.15E-06
Out-of-Plane = -0.522390772323D+00 -0.5223908E+00 0.70E-07 0.13E-06
Stretch-bend = -0.951227629980D+00 -0.9512269E+00 0.74E-06 0.78E-06
Electrostatic = -0.123075434327D+03 -0.1230754E+03 0.25E-05 0.20E-07
Van der Waals = 0.184039037755D+02 0.1840390E+02 0.19E-06 0.10E-07
Total Energy = -80.970 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DAKBAS,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 4 2
Numbers of high, medium and low quality bend parameters = 44 2 12
Numbers of high, medium and low quality torsion parameters = 43 0 35
Interactions examined: 171 of 171 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.201494310425D+02 0.2014942E+02 0.15E-04 0.75E-06
Stretch = 0.641037963929D+01 0.6410379E+01 0.23E-06 0.36E-07
Bend = 0.218061007304D+02 0.2180609E+02 0.94E-05 0.43E-06
Proper Torsion = 0.590400453323D+01 0.5904006E+01 0.19E-05 0.33E-06
Out-of-Plane = 0.438299098680D-01 0.4382990E-01 0.69E-08 0.16E-06
Stretch-bend = -0.219244097974D+01 -0.2192443E+01 0.24E-05 0.11E-05
Electrostatic = -0.498523848533D+02 -0.4985239E+02 0.22E-05 0.44E-07
Van der Waals = 0.380299420628D+02 0.3802994E+02 0.50E-06 0.13E-07
Total Energy = 20.149 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DAKCEX,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 2 3
Numbers of high, medium and low quality bend parameters = 21 0 12
Numbers of high, medium and low quality torsion parameters = 20 0 28
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.683066076258D+01 0.6830655E+01 0.61E-05 0.90E-06
Stretch = 0.240094466421D+01 0.2400944E+01 0.43E-06 0.18E-06
Bend = 0.529512404808D+01 0.5295119E+01 0.48E-05 0.90E-06
Proper Torsion = 0.445879654882D-06 0.0000000E+00 0.45E-06 2.0
Out-of-Plane = 0.846354545529D-07 0.8463545E-07 0.92E-14 0.11E-06
Stretch-bend = 0.615237352102D+00 0.6152368E+00 0.59E-06 0.96E-06
Electrostatic = -0.297459345526D+02 -0.2974594E+02 0.10E-05 0.34E-07
Van der Waals = 0.282652887203D+02 0.2826529E+02 0.59E-06 0.21E-07
Total Energy = 6.831 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[DAKDOI,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 37 0 2
Numbers of high, medium and low quality bend parameters = 52 0 12
Numbers of high, medium and low quality torsion parameters = 50 0 49
Interactions examined: 202 of 202 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.520702544195D+02 0.5207024E+02 0.11E-04 0.20E-06
Stretch = 0.550708370412D+01 0.5507083E+01 0.29E-06 0.52E-07
Bend = 0.131701113381D+02 0.1317011E+02 0.45E-05 0.34E-06
Proper Torsion = 0.977201460963D+01 0.9772011E+01 0.38E-05 0.39E-06
Out-of-Plane = -0.424959015021D+00 -0.4249590E+00 0.11E-07 0.26E-07
Stretch-bend = 0.615580778365D+00 0.6155813E+00 0.56E-06 0.90E-06
Electrostatic = -0.214991280279D+02 -0.2149913E+02 0.31E-06 0.15E-07
Van der Waals = 0.449295510322D+02 0.4492955E+02 0.86E-06 0.19E-07
Total Energy = 52.070 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DANCUQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 4
Numbers of high, medium and low quality bend parameters = 24 0 10
Numbers of high, medium and low quality torsion parameters = 16 0 26
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.324500353496D+02 -0.3245003E+02 0.41E-05 0.13E-06
Stretch = 0.164100346896D+01 0.1641003E+01 0.21E-07 0.13E-07
Bend = 0.749190378934D+01 0.7491905E+01 0.14E-05 0.19E-06
Proper Torsion = -0.310026420536D-01 -0.3100238E-01 0.26E-06 0.85E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.919353427468D-01 0.9193584E-01 0.49E-06 0.54E-05
Electrostatic = -0.436835429365D+02 -0.4368354E+02 0.26E-05 0.59E-07
Van der Waals = 0.203966762799D+01 0.2039668E+01 0.26E-06 0.13E-06
Total Energy = -32.450 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DAPSUO03,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 4 0
Numbers of high, medium and low quality bend parameters = 38 9 1
Numbers of high, medium and low quality torsion parameters = 48 16 4
Interactions examined: 146 of 146 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.657251034140D+02 0.6572510E+02 0.58E-05 0.88E-07
Stretch = 0.259415089225D+01 0.2594151E+01 0.11E-06 0.43E-07
Bend = 0.517474034246D+01 0.5174740E+01 0.28E-07 0.54E-08
Proper Torsion = 0.735107498248D+01 0.7351071E+01 0.36E-05 0.49E-06
Out-of-Plane = 0.152682537153D+01 0.1526826E+01 0.56E-07 0.37E-07
Stretch-bend = 0.335377526200D+00 0.3353778E+00 0.32E-06 0.94E-06
Electrostatic = 0.174775321423D+02 0.1747753E+02 0.71E-06 0.41E-07
Van der Waals = 0.312654021568D+02 0.3126540E+02 0.22E-05 0.71E-07
Total Energy = 65.725 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DARDEF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 3
Numbers of high, medium and low quality bend parameters = 39 0 19
Numbers of high, medium and low quality torsion parameters = 21 0 57
Interactions examined: 168 of 168 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.169838791123D+02 -0.1698388E+02 0.38E-05 0.23E-06
Stretch = 0.180369845366D+01 0.1803698E+01 0.33E-07 0.18E-07
Bend = 0.980520430806D+01 0.9805210E+01 0.49E-05 0.49E-06
Proper Torsion = 0.851267738928D+01 0.8512675E+01 0.21E-05 0.25E-06
Out-of-Plane = -0.350438253166D+00 -0.3504383E+00 0.14E-07 0.39E-07
Stretch-bend = -0.117577318803D+01 -0.1175775E+01 0.15E-05 0.13E-05
Electrostatic = -0.462129945891D+02 -0.4621299E+02 0.97E-06 0.21E-07
Van der Waals = 0.106337467670D+02 0.1063375E+02 0.62E-06 0.58E-07
Total Energy = -16.984 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[DARPOB10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 4 1
Numbers of high, medium and low quality bend parameters = 44 9 17
Numbers of high, medium and low quality torsion parameters = 12 0 70
Interactions examined: 190 of 190 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.561540576419D+02 -0.5615406E+02 0.11E-05 0.19E-07
Stretch = 0.246127309623D+01 0.2461273E+01 0.97E-07 0.39E-07
Bend = 0.777621000986D+01 0.7776210E+01 0.18E-06 0.23E-07
Proper Torsion = 0.226088481481D+02 0.2260885E+02 0.15E-05 0.66E-07
Out-of-Plane = -0.623592602798D+00 -0.6235926E+00 0.12E-07 0.20E-07
Stretch-bend = -0.170688346937D+01 -0.1706884E+01 0.32E-06 0.19E-06
Electrostatic = -0.102595922633D+03 -0.1025959E+03 0.17E-05 0.17E-07
Van der Waals = 0.159260098088D+02 0.1592601E+02 0.63E-06 0.40E-07
Total Energy = -56.154 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DARXID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 3
Numbers of high, medium and low quality bend parameters = 34 0 11
Numbers of high, medium and low quality torsion parameters = 27 0 33
Interactions examined: 132 of 132 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.660869591767D+02 0.6608695E+02 0.70E-05 0.11E-06
Stretch = 0.365753945244D+01 0.3657539E+01 0.32E-06 0.88E-07
Bend = 0.152135831863D+02 0.1521358E+02 0.59E-05 0.39E-06
Proper Torsion = 0.142862093118D+02 0.1428621E+02 0.75E-06 0.52E-07
Out-of-Plane = -0.136214511012D+01 -0.1362145E+01 0.16E-06 0.12E-06
Stretch-bend = -0.187275097610D+00 -0.1872740E+00 0.11E-05 0.59E-05
Electrostatic = 0.861592053973D+01 0.8615920E+01 0.47E-06 0.55E-07
Van der Waals = 0.258631268941D+02 0.2586313E+02 0.20E-05 0.79E-07
Total Energy = 66.087 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DARZEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 3
Numbers of high, medium and low quality bend parameters = 34 0 8
Numbers of high, medium and low quality torsion parameters = 38 0 21
Interactions examined: 126 of 126 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.251090133508D+01 -0.2510906E+01 0.46E-05 0.19E-05
Stretch = 0.179093307387D+01 0.1790933E+01 0.18E-06 0.99E-07
Bend = 0.987145929712D+01 0.9871455E+01 0.41E-05 0.42E-06
Proper Torsion = 0.161187331816D+01 0.1611874E+01 0.70E-07 0.44E-07
Out-of-Plane = -0.804932007507D+00 -0.8049321E+00 0.11E-06 0.14E-06
Stretch-bend = 0.491207581407D+00 0.4912064E+00 0.11E-05 0.23E-05
Electrostatic = -0.413487586186D+02 -0.4134876E+02 0.79E-07 0.19E-08
Van der Waals = 0.258773160205D+02 0.2587732E+02 0.50E-06 0.19E-07
Total Energy = -2.511 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DAVWEC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 9 2
Numbers of high, medium and low quality bend parameters = 32 9 13
Numbers of high, medium and low quality torsion parameters = 33 0 49
Interactions examined: 166 of 166 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.446565015293D+02 -0.4465650E+02 0.24E-06 0.54E-08
Stretch = 0.957410817585D+01 0.9574109E+01 0.52E-07 0.54E-08
Bend = 0.832305832666D+01 0.8323058E+01 0.20E-06 0.24E-07
Proper Torsion = 0.170457369750D+01 0.1704574E+01 0.53E-06 0.31E-06
Out-of-Plane = 0.628689534552D+00 0.6286895E+00 0.67E-07 0.11E-06
Stretch-bend = 0.277071347853D+01 0.2770712E+01 0.13E-05 0.48E-06
Electrostatic = -0.119894807852D+03 -0.1198948E+03 0.19E-05 0.16E-07
Van der Waals = 0.522371631101D+02 0.5223716E+02 0.34E-05 0.65E-07
Total Energy = -44.657 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DAVXED,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 12 0
Numbers of high, medium and low quality bend parameters = 40 13 10
Numbers of high, medium and low quality torsion parameters = 42 2 48
Interactions examined: 190 of 190 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.643518677770D+02 -0.6435187E+02 0.10E-06 0.16E-08
Stretch = 0.887428778508D+01 0.8874288E+01 0.18E-06 0.20E-07
Bend = 0.112403971684D+02 0.1124040E+02 0.12E-05 0.11E-06
Proper Torsion = 0.929693689579D+01 0.9296937E+01 0.93E-07 0.10E-07
Out-of-Plane = 0.647561095417D+00 0.6475611E+00 0.22E-07 0.34E-07
Stretch-bend = 0.290158121416D+01 0.2901579E+01 0.23E-05 0.80E-06
Electrostatic = -0.150880637849D+03 -0.1508806E+03 0.74E-05 0.49E-07
Van der Waals = 0.535680059127D+02 0.5356800E+02 0.13E-05 0.24E-07
Total Energy = -64.352 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DAWXII,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 8
Numbers of high, medium and low quality bend parameters = 17 0 20
Numbers of high, medium and low quality torsion parameters = 3 0 41
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.423321169566D+02 0.4233212E+02 0.18E-05 0.42E-07
Stretch = 0.180540853579D+01 0.1805408E+01 0.58E-07 0.32E-07
Bend = 0.584501486693D+01 0.5845013E+01 0.17E-05 0.30E-06
Proper Torsion = 0.220998976931D+01 0.2209990E+01 0.17E-07 0.76E-08
Out-of-Plane = -0.537691402244D-01 -0.5376915E-01 0.49E-08 0.92E-07
Stretch-bend = -0.102965062841D+01 -0.1029651E+01 0.30E-06 0.29E-06
Electrostatic = 0.253979887779D+02 0.2539799E+02 0.14E-05 0.56E-07
Van der Waals = 0.815713477531D+01 0.8157135E+01 0.72E-06 0.88E-07
Total Energy = 42.332 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DAWYUV,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 1 0
Numbers of high, medium and low quality bend parameters = 26 1 1
Numbers of high, medium and low quality torsion parameters = 33 0 7
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.209222403114D+02 0.2092224E+02 0.28E-05 0.13E-06
Stretch = 0.205204450296D+01 0.2052045E+01 0.11E-06 0.54E-07
Bend = 0.128862707323D+02 0.1288627E+02 0.36E-05 0.28E-06
Proper Torsion = 0.291000663156D+00 0.2910002E+00 0.48E-06 0.16E-05
Out-of-Plane = 0.185131204534D-06 0.1851312E-06 0.53E-14 0.28E-07
Stretch-bend = -0.359175451436D+00 -0.3591749E+00 0.57E-06 0.16E-05
Electrostatic = -0.171501166778D+02 -0.1715012E+02 0.71E-06 0.41E-07
Van der Waals = 0.232022163570D+02 0.2320222E+02 0.12E-05 0.50E-07
Total Energy = 20.922 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DAYWEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #6 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- O #12 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 8 0
Numbers of high, medium and low quality bend parameters = 36 16 1
Numbers of high, medium and low quality torsion parameters = 36 20 10
Interactions examined: 147 of 147 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.244651957494D+03 -0.2446520E+03 0.48E-05 0.20E-07
Stretch = 0.236936187734D+01 0.2369362E+01 0.10E-09 0.42E-10
Bend = 0.120737534704D+02 0.1207375E+02 0.30E-05 0.25E-06
Proper Torsion = -0.494277106084D+01 -0.4942771E+01 0.37E-06 0.76E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.173935513148D+01 -0.1739355E+01 0.52E-06 0.30E-06
Electrostatic = -0.259606230215D+03 -0.2596062E+03 0.15E-05 0.57E-08
Van der Waals = 0.719328356572D+01 0.7193284E+01 0.78E-08 0.11E-08
Total Energy = -244.652 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DAZVEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 6
Numbers of high, medium and low quality bend parameters = 39 0 24
Numbers of high, medium and low quality torsion parameters = 0 0 108
Interactions examined: 201 of 201 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.693745000915D+02 0.6937450E+02 0.36E-05 0.52E-07
Stretch = 0.349486698315D+01 0.3494867E+01 0.14E-06 0.39E-07
Bend = 0.379222630002D+01 0.3792229E+01 0.29E-05 0.76E-06
Proper Torsion = 0.207344965367D+02 0.2073450E+02 0.53E-06 0.26E-07
Out-of-Plane = 0.306711953355D-01 0.3067120E-01 0.26E-08 0.84E-07
Stretch-bend = -0.188072875108D+01 -0.1880730E+01 0.69E-06 0.36E-06
Electrostatic = 0.303131567229D+02 0.3031316E+02 0.59E-06 0.20E-07
Van der Waals = 0.128898111044D+02 0.1288981E+02 0.54E-06 0.42E-07
Total Energy = 69.374 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[DEBMOM01,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 0
Numbers of high, medium and low quality bend parameters = 13 0 0
Numbers of high, medium and low quality torsion parameters = 13 0 1
Interactions examined: 37 of 37 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.627811843183D+02 -0.6278119E+02 0.83E-06 0.13E-07
Stretch = 0.594753287120D+00 0.5947533E+00 0.22E-07 0.37E-07
Bend = 0.131720445207D+02 0.1317205E+02 0.12E-05 0.90E-07
Proper Torsion = 0.371000062835D+00 0.3710000E+00 0.41E-07 0.11E-06
Out-of-Plane = 0.145571482827D-06 0.1455715E-06 0.80E-14 0.55E-07
Stretch-bend = -0.113270433473D+00 -0.1132696E+00 0.80E-06 0.71E-05
Electrostatic = -0.919975911986D+02 -0.9199760E+02 0.21E-05 0.23E-07
Van der Waals = 0.151918792976D+02 0.1519188E+02 0.25E-07 0.17E-08
Total Energy = -62.781 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DECJAW,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 3
Numbers of high, medium and low quality bend parameters = 25 0 14
Numbers of high, medium and low quality torsion parameters = 19 0 41
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.545573785066D+01 0.5455737E+01 0.74E-06 0.14E-06
Stretch = 0.413000779023D+01 0.4130007E+01 0.52E-06 0.13E-06
Bend = 0.116354232215D+02 0.1163542E+02 0.51E-06 0.44E-07
Proper Torsion = 0.737573499615D+00 0.7375727E+00 0.83E-06 0.11E-05
Out-of-Plane = 0.421847501920D+00 0.4218476E+00 0.20E-07 0.48E-07
Stretch-bend = -0.159365297660D+01 -0.1593653E+01 0.25E-06 0.16E-06
Electrostatic = -0.236750985882D+02 -0.2367510E+02 0.21E-05 0.88E-07
Van der Waals = 0.137996374022D+02 0.1379964E+02 0.56E-06 0.41E-07
Total Energy = 5.456 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DECKUR,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 0
Numbers of high, medium and low quality bend parameters = 51 0 6
Numbers of high, medium and low quality torsion parameters = 51 0 33
Interactions examined: 172 of 172 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.595823595973D+02 -0.5958235E+02 0.12E-04 0.20E-06
Stretch = 0.188338136063D+01 0.1883381E+01 0.13E-06 0.67E-07
Bend = 0.655640174762D+01 0.6556408E+01 0.62E-05 0.94E-06
Proper Torsion = -0.196327454354D+01 -0.1963274E+01 0.18E-06 0.94E-07
Out-of-Plane = -0.887289953274D+00 -0.8872901E+00 0.11E-06 0.12E-06
Stretch-bend = 0.416066816747D+00 0.4160678E+00 0.99E-06 0.24E-05
Electrostatic = -0.930913134414D+02 -0.9309131E+02 0.48E-05 0.52E-07
Van der Waals = 0.275036684159D+02 0.2750367E+02 0.58E-06 0.21E-07
Total Energy = -59.582 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DECRIM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 30 0 16
Numbers of high, medium and low quality torsion parameters = 8 0 50
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.369386482754D+02 -0.3693866E+02 0.38E-05 0.10E-06
Stretch = 0.149721430547D+01 0.1497215E+01 0.25E-06 0.17E-06
Bend = 0.576794575702D+01 0.5767941E+01 0.48E-05 0.83E-06
Proper Torsion = 0.952311798996D+00 0.9523115E+00 0.34E-06 0.36E-06
Out-of-Plane = 0.334254489390D-01 0.3342545E-01 0.14E-08 0.41E-07
Stretch-bend = -0.268258758915D+00 -0.2682591E+00 0.35E-06 0.13E-05
Electrostatic = -0.663412621845D+02 -0.6634126E+02 0.63E-06 0.95E-08
Van der Waals = 0.214199753576D+02 0.2141998E+02 0.77E-07 0.36E-08
Total Energy = -36.939 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DEDCIY,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 3
Numbers of high, medium and low quality bend parameters = 25 0 11
Numbers of high, medium and low quality torsion parameters = 28 0 25
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.427626274777D+02 0.4276263E+02 0.30E-05 0.70E-07
Stretch = 0.246743906808D+01 0.2467439E+01 0.11E-06 0.43E-07
Bend = 0.135617629060D+02 0.1356177E+02 0.47E-05 0.34E-06
Proper Torsion = 0.533138532481D+01 0.5331384E+01 0.16E-05 0.30E-06
Out-of-Plane = 0.328784971330D-02 0.3287850E-02 0.17E-11 0.51E-09
Stretch-bend = -0.765341115148D+00 -0.7653404E+00 0.67E-06 0.87E-06
Electrostatic = 0.600570187125D+01 0.6005702E+01 0.15E-06 0.25E-07
Van der Waals = 0.161583915730D+02 0.1615839E+02 0.38E-06 0.23E-07
Total Energy = 42.763 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DEDSIO,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 1 4
Numbers of high, medium and low quality bend parameters = 40 0 14
Numbers of high, medium and low quality torsion parameters = 43 0 23
Interactions examined: 150 of 150 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.132068573257D+01 0.1320680E+01 0.55E-05 0.41E-05
Stretch = 0.174133994189D+01 0.1741340E+01 0.99E-07 0.57E-07
Bend = 0.934566686074D+01 0.9345662E+01 0.57E-05 0.61E-06
Proper Torsion = 0.249850928446D+01 0.2498508E+01 0.83E-06 0.33E-06
Out-of-Plane = -0.983213817831D-01 -0.9832139E-01 0.11E-07 0.12E-06
Stretch-bend = -0.814322047469D-01 -0.8143137E-01 0.83E-06 0.10E-04
Electrostatic = -0.245816108822D+02 -0.2458161E+02 0.12E-05 0.47E-07
Van der Waals = 0.124965341142D+02 0.1249653E+02 0.23E-06 0.19E-07
Total Energy = 1.321 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DEFGIE,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 4
Numbers of high, medium and low quality bend parameters = 27 0 10
Numbers of high, medium and low quality torsion parameters = 30 0 16
Interactions examined: 107 of 107 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.304044257106D+02 0.3040443E+02 0.86E-06 0.28E-07
Stretch = 0.226246356632D+01 0.2262464E+01 0.33E-08 0.15E-08
Bend = 0.567583007301D+01 0.5675832E+01 0.17E-05 0.30E-06
Proper Torsion = 0.964248771740D+01 0.9642488E+01 0.19E-06 0.20E-07
Out-of-Plane = -0.888478133689D+00 -0.8884778E+00 0.33E-06 0.37E-06
Stretch-bend = 0.492153608424D+00 0.4921537E+00 0.96E-07 0.19E-06
Electrostatic = -0.123819233273D+02 -0.1238192E+02 0.35E-06 0.28E-07
Van der Waals = 0.256018922065D+02 0.2560189E+02 0.16E-05 0.64E-07
Total Energy = 30.404 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DEFLEF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 4 2
Numbers of high, medium and low quality bend parameters = 42 2 10
Numbers of high, medium and low quality torsion parameters = 37 0 40
Interactions examined: 162 of 162 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.296276530879D+03 -0.2962765E+03 0.11E-04 0.37E-07
Stretch = 0.272012220924D+01 0.2720122E+01 0.13E-06 0.47E-07
Bend = 0.311453686208D+02 0.3114537E+02 0.38E-05 0.12E-06
Proper Torsion = 0.290575062997D+02 0.2905751E+02 0.16E-05 0.57E-07
Out-of-Plane = -0.493541574652D+01 -0.4935415E+01 0.48E-06 0.97E-07
Stretch-bend = -0.433237561997D+01 -0.4332372E+01 0.39E-05 0.90E-06
Electrostatic = -0.380640877585D+03 -0.3806409E+03 0.84E-05 0.22E-07
Van der Waals = 0.307091409426D+02 0.3070914E+02 0.17E-06 0.54E-08
Total Energy = -296.277 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEFPUZ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 5
Numbers of high, medium and low quality bend parameters = 12 0 17
Numbers of high, medium and low quality torsion parameters = 3 0 30
Interactions examined: 80 of 80 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.103206089937D+03 -0.1032061E+03 0.47E-05 0.46E-07
Stretch = 0.376400200999D+00 0.3764002E+00 0.15E-08 0.40E-08
Bend = 0.397508027524D+01 0.3975079E+01 0.12E-05 0.31E-06
Proper Torsion = 0.177984026101D+01 0.1779840E+01 0.21E-06 0.12E-06
Out-of-Plane = -0.219854574029D+00 -0.2198546E+00 0.19E-07 0.88E-07
Stretch-bend = -0.303008741437D+00 -0.3030095E+00 0.68E-06 0.22E-05
Electrostatic = -0.116529034011D+03 -0.1165290E+03 0.35E-05 0.30E-07
Van der Waals = 0.771448665194D+01 0.7714487E+01 0.53E-07 0.69E-08
Total Energy = -103.206 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DEFTUD,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 5
Numbers of high, medium and low quality bend parameters = 30 0 15
Numbers of high, medium and low quality torsion parameters = 20 0 37
Interactions examined: 130 of 130 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.192821777364D+02 -0.1928219E+02 0.88E-05 0.45E-06
Stretch = 0.301109510473D+01 0.3011095E+01 0.58E-07 0.19E-07
Bend = 0.177944570699D+02 0.1779445E+02 0.10E-04 0.57E-06
Proper Torsion = 0.140871150312D+01 0.1408712E+01 0.41E-06 0.29E-06
Out-of-Plane = -0.143320884337D+00 -0.1433209E+00 0.39E-08 0.28E-07
Stretch-bend = 0.730691618525D+00 0.7306922E+00 0.59E-06 0.81E-06
Electrostatic = -0.803196991472D+02 -0.8031969E+02 0.46E-05 0.58E-07
Van der Waals = 0.382358869989D+02 0.3823589E+02 0.14E-05 0.36E-07
Total Energy = -19.282 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DEFVAL,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 5
Numbers of high, medium and low quality bend parameters = 38 0 15
Numbers of high, medium and low quality torsion parameters = 32 0 34
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.139291555787D+02 0.1392916E+02 0.72E-06 0.52E-07
Stretch = 0.337086589995D+01 0.3370866E+01 0.16E-06 0.48E-07
Bend = 0.950729277467D+01 0.9507293E+01 0.27E-07 0.29E-08
Proper Torsion = 0.162552486932D+02 0.1625525E+02 0.33E-06 0.20E-07
Out-of-Plane = -0.568426030760D+00 -0.5684261E+00 0.10E-06 0.18E-06
Stretch-bend = -0.101065254114D+00 -0.1010652E+00 0.88E-07 0.87E-06
Electrostatic = -0.417683491418D+02 -0.4176835E+02 0.45E-06 0.11E-07
Van der Waals = 0.272335886376D+02 0.2723359E+02 0.14E-05 0.50E-07
Total Energy = 13.929 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEFYUI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 26 0 5
Numbers of high, medium and low quality torsion parameters = 24 0 20
Interactions examined: 93 of 93 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.172311318464D+02 0.1723113E+02 0.32E-05 0.18E-06
Stretch = 0.118085091816D+01 0.1180851E+01 0.18E-06 0.16E-06
Bend = 0.116411860347D+02 0.1164118E+02 0.41E-05 0.35E-06
Proper Torsion = -0.222296363885D+01 -0.2222964E+01 0.65E-06 0.29E-06
Out-of-Plane = -0.793403353808D+00 -0.7934034E+00 0.33E-07 0.42E-07
Stretch-bend = -0.232951247870D+00 -0.2329503E+00 0.90E-06 0.39E-05
Electrostatic = -0.228377297341D+01 -0.2283773E+01 0.28E-07 0.12E-07
Van der Waals = 0.994218610753D+01 0.9942186E+01 0.71E-06 0.71E-07
Total Energy = 17.231 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DEGLUW,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 1
Numbers of high, medium and low quality bend parameters = 18 0 3
Numbers of high, medium and low quality torsion parameters = 10 0 10
Interactions examined: 54 of 54 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.579996345212D+02 -0.5799964E+02 0.31E-05 0.53E-07
Stretch = 0.439082870318D+00 0.4390829E+00 0.20E-07 0.47E-07
Bend = 0.160817852686D+01 0.1608176E+01 0.23E-05 0.14E-05
Proper Torsion = 0.361400884848D+00 0.3614008E+00 0.72E-07 0.20E-06
Out-of-Plane = 0.520257369738D-07 0.5202574E-07 0.32E-14 0.61E-07
Stretch-bend = 0.139433924833D+00 0.1394341E+00 0.16E-06 0.11E-05
Electrostatic = -0.680732725201D+02 -0.6807327E+02 0.18E-06 0.27E-08
Van der Waals = 0.752554174004D+01 0.7525542E+01 0.43E-06 0.58E-07
Total Energy = -58.000 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[DEGRIQ,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 40 0 0
Numbers of high, medium and low quality bend parameters = 67 0 5
Numbers of high, medium and low quality torsion parameters = 82 0 22
Interactions examined: 216 of 216 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.139217392474D+02 -0.1392175E+02 0.51E-05 0.37E-06
Stretch = 0.513201679750D+01 0.5132017E+01 0.34E-06 0.66E-07
Bend = 0.360156048902D+01 0.3601561E+01 0.58E-06 0.16E-06
Proper Torsion = 0.211098744933D+02 0.2110987E+02 0.55E-05 0.26E-06
Out-of-Plane = -0.162345840828D+01 -0.1623459E+01 0.96E-07 0.59E-07
Stretch-bend = 0.488944819852D-01 0.4889396E-01 0.52E-06 0.11E-04
Electrostatic = -0.977959933803D+02 -0.9779599E+02 0.34E-05 0.35E-07
Van der Waals = 0.556053662793D+02 0.5560537E+02 0.53E-06 0.95E-08
Total Energy = -13.922 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEKRUG,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
PI PAIR ON DICOORD N 11
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 2
Numbers of high, medium and low quality bend parameters = 25 0 7
Numbers of high, medium and low quality torsion parameters = 20 0 25
Interactions examined: 96 of 96 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.501481364148D+02 -0.5014813E+02 0.41E-05 0.82E-07
Stretch = 0.142365873758D+01 0.1423659E+01 0.23E-06 0.16E-06
Bend = 0.114505226567D+02 0.1145052E+02 0.23E-06 0.20E-07
Proper Torsion = 0.877481549689D+01 0.8774815E+01 0.89E-06 0.10E-06
Out-of-Plane = -0.390997441301D+00 -0.3909975E+00 0.28E-07 0.72E-07
Stretch-bend = -0.381448535768D+00 -0.3814481E+00 0.45E-06 0.12E-05
Electrostatic = -0.741954932391D+02 -0.7419550E+02 0.24E-05 0.32E-07
Van der Waals = 0.317080591019D+01 0.3170806E+01 0.21E-07 0.66E-08
Total Energy = -50.148 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DEMBIG,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 5
Numbers of high, medium and low quality bend parameters = 25 0 14
Numbers of high, medium and low quality torsion parameters = 16 0 36
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.237965105225D+02 0.2379650E+02 0.75E-05 0.31E-06
Stretch = 0.134656807561D+01 0.1346568E+01 0.15E-06 0.11E-06
Bend = 0.126309125671D+02 0.1263091E+02 0.55E-05 0.44E-06
Proper Torsion = -0.196704728803D+01 -0.1967048E+01 0.28E-06 0.14E-06
Out-of-Plane = -0.206607659772D-01 -0.2066077E-01 0.51E-09 0.25E-07
Stretch-bend = 0.963144517796D+00 0.9631435E+00 0.10E-05 0.11E-05
Electrostatic = -0.687713731509D+01 -0.6877137E+01 0.13E-06 0.19E-07
Van der Waals = 0.177207307311D+02 0.1772073E+02 0.90E-06 0.51E-07
Total Energy = 23.797 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DEPKEO,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 0
Numbers of high, medium and low quality bend parameters = 27 0 5
Numbers of high, medium and low quality torsion parameters = 12 0 32
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.961109269941D+02 0.9611092E+02 0.32E-05 0.34E-07
Stretch = 0.187312439285D+01 0.1873124E+01 0.87E-07 0.47E-07
Bend = 0.111383832462D+02 0.1113838E+02 0.41E-05 0.37E-06
Proper Torsion = 0.738938281449D-06 0.2086163E-06 0.53E-06 1.1
Out-of-Plane = 0.206651005342D-06 0.2066510E-06 0.39E-14 0.19E-07
Stretch-bend = 0.541473005376D+00 0.5414729E+00 0.94E-07 0.17E-06
Electrostatic = 0.531491116970D+02 0.5314911E+02 0.28E-05 0.53E-07
Van der Waals = 0.294088337071D+02 0.2940883E+02 0.31E-05 0.10E-06
Total Energy = 96.111 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DERZUV,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 4
Numbers of high, medium and low quality bend parameters = 37 0 18
Numbers of high, medium and low quality torsion parameters = 26 0 42
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.727379772708D+02 0.7273796E+02 0.16E-04 0.23E-06
Stretch = 0.619404254404D+01 0.6194042E+01 0.34E-06 0.55E-07
Bend = 0.166605066095D+02 0.1666050E+02 0.89E-05 0.54E-06
Proper Torsion = 0.171773377386D+02 0.1717733E+02 0.39E-05 0.23E-06
Out-of-Plane = -0.594252770584D+00 -0.5942528E+00 0.54E-07 0.91E-07
Stretch-bend = -0.359741081698D+00 -0.3597406E+00 0.44E-06 0.12E-05
Electrostatic = 0.118543885189D+02 0.1185439E+02 0.28E-06 0.24E-07
Van der Waals = 0.218056957121D+02 0.2180570E+02 0.11E-05 0.52E-07
Total Energy = 72.738 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DESWUT,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 2
Numbers of high, medium and low quality bend parameters = 22 0 8
Numbers of high, medium and low quality torsion parameters = 13 0 21
Interactions examined: 83 of 83 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.411006733935D+02 0.4110068E+02 0.41E-05 0.10E-06
Stretch = 0.115735476892D+01 0.1157355E+01 0.63E-07 0.54E-07
Bend = 0.445253902934D+01 0.4452542E+01 0.28E-05 0.63E-06
Proper Torsion = -0.173732795973D+01 -0.1737328E+01 0.15E-06 0.84E-07
Out-of-Plane = -0.302936135200D+00 -0.3029362E+00 0.31E-07 0.10E-06
Stretch-bend = -0.188510198296D-01 -0.1885174E-01 0.72E-06 0.38E-04
Electrostatic = 0.311404216723D+02 0.3114042E+02 0.27E-05 0.86E-07
Van der Waals = 0.640947303768D+01 0.6409473E+01 0.95E-07 0.15E-07
Total Energy = 41.101 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[DESYOP,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 1 1
Numbers of high, medium and low quality bend parameters = 7 0 3
Numbers of high, medium and low quality torsion parameters = 4 0 4
Interactions examined: 26 of 26 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.263667294491D+02 0.2636673E+02 0.29E-06 0.11E-07
Stretch = 0.268590914090D+00 0.2685909E+00 0.13E-07 0.49E-07
Bend = 0.661339710149D+00 0.6613389E+00 0.78E-06 0.12E-05
Proper Torsion = 0.197969416357D+01 0.1979694E+01 0.15E-06 0.78E-07
Out-of-Plane = -0.881164036786D+00 -0.8811641E+00 0.37E-07 0.42E-07
Stretch-bend = 0.239728807154D-01 0.2397275E-01 0.13E-06 0.54E-05
Electrostatic = 0.220491310928D+02 0.2204913E+02 0.16E-05 0.73E-07
Van der Waals = 0.226516472459D+01 0.2265165E+01 0.11E-06 0.49E-07
Total Energy = 26.367 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DEWHOC,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 1
Numbers of high, medium and low quality bend parameters = 44 0 8
Numbers of high, medium and low quality torsion parameters = 42 0 29
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.878401478131D+02 0.8784014E+02 0.65E-05 0.74E-07
Stretch = 0.321801934168D+01 0.3218019E+01 0.33E-06 0.10E-06
Bend = 0.206616678928D+02 0.2066166E+02 0.29E-05 0.14E-06
Proper Torsion = 0.927223689952D+00 0.9272251E+00 0.14E-05 0.15E-05
Out-of-Plane = -0.124084813067D-01 -0.1240848E-01 0.33E-09 0.26E-07
Stretch-bend = 0.831023991617D+00 0.8310241E+00 0.59E-07 0.71E-07
Electrostatic = 0.287031190706D+02 0.2870312E+02 0.17E-05 0.59E-07
Van der Waals = 0.335115023078D+02 0.3351150E+02 0.10E-05 0.30E-07
Total Energy = 87.840 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[DEWJEU,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 8 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 6 2
Numbers of high, medium and low quality bend parameters = 30 18 18
Numbers of high, medium and low quality torsion parameters = 6 0 84
Interactions examined: 192 of 192 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.454931835602D+02 0.4549319E+02 0.34E-05 0.75E-07
Stretch = 0.659674751596D+01 0.6596748E+01 0.84E-06 0.13E-06
Bend = 0.772062296587D+01 0.7720625E+01 0.24E-05 0.32E-06
Proper Torsion = 0.137913384133D+01 0.1379133E+01 0.50E-06 0.36E-06
Out-of-Plane = 0.261842702078D-07 0.2618427E-07 0.54E-15 0.21E-07
Stretch-bend = -0.523002927558D+01 -0.5230030E+01 0.31E-06 0.59E-07
Electrostatic = 0.172336956086D+02 0.1723370E+02 0.15E-05 0.89E-07
Van der Waals = 0.177930128778D+02 0.1779301E+02 0.26E-06 0.15E-07
Total Energy = 45.493 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DEXCIS,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 2
Numbers of high, medium and low quality bend parameters = 36 0 13
Numbers of high, medium and low quality torsion parameters = 36 0 40
Interactions examined: 153 of 153 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.620872925306D+01 -0.6208733E+01 0.29E-05 0.46E-06
Stretch = 0.406713935628D+01 0.4067139E+01 0.68E-06 0.17E-06
Bend = 0.734945983111D+01 0.7349458E+01 0.16E-05 0.22E-06
Proper Torsion = 0.555331278773D+01 0.5553309E+01 0.33E-05 0.60E-06
Out-of-Plane = -0.275993699067D+01 -0.2759938E+01 0.77E-06 0.28E-06
Stretch-bend = -0.251099461956D+01 -0.2510992E+01 0.26E-05 0.10E-05
Electrostatic = -0.356307342280D+02 -0.3563073E+02 0.74E-06 0.21E-07
Van der Waals = 0.177230246100D+02 0.1772302E+02 0.24E-06 0.14E-07
Total Energy = -6.209 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DEXGIW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 2
Numbers of high, medium and low quality bend parameters = 34 0 8
Numbers of high, medium and low quality torsion parameters = 41 0 20
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.601199712948D+02 -0.6011997E+02 0.29E-05 0.48E-07
Stretch = 0.919009374362D+00 0.9190093E+00 0.17E-06 0.18E-06
Bend = 0.535419705862D+01 0.5354195E+01 0.24E-05 0.45E-06
Proper Torsion = 0.123669666036D+01 0.1236695E+01 0.20E-05 0.16E-05
Out-of-Plane = 0.145178123818D+00 0.1451781E+00 0.29E-07 0.20E-06
Stretch-bend = -0.224108906474D-02 -0.2239646E-02 0.14E-05 0.64E-03
Electrostatic = -0.826074070794D+02 -0.8260741E+02 0.46E-06 0.56E-08
Van der Waals = 0.148345956565D+02 0.1483460E+02 0.93E-06 0.63E-07
Total Energy = -60.120 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DEZDUH,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 2
Numbers of high, medium and low quality bend parameters = 34 0 14
Numbers of high, medium and low quality torsion parameters = 33 0 57
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.506378555082D+02 0.5063785E+02 0.38E-05 0.75E-07
Stretch = 0.218455130049D+01 0.2184551E+01 0.61E-07 0.28E-07
Bend = 0.298225709634D+02 0.2982257E+02 0.21E-05 0.69E-07
Proper Torsion = 0.123940410972D+02 0.1239404E+02 0.19E-05 0.16E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.306454128895D+01 -0.3064538E+01 0.28E-05 0.92E-06
Electrostatic = 0.798138247312D+01 0.7981382E+01 0.10E-06 0.13E-07
Van der Waals = 0.131985096293D+01 0.1319851E+01 0.41E-07 0.31E-07
Total Energy = 50.638 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DEZNIF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 3 2
Numbers of high, medium and low quality bend parameters = 37 6 9
Numbers of high, medium and low quality torsion parameters = 50 6 21
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.855022237909D+02 0.8550221E+02 0.11E-04 0.13E-06
Stretch = 0.299569393172D+01 0.2995694E+01 0.97E-08 0.32E-08
Bend = 0.237097044289D+02 0.2370970E+02 0.67E-05 0.28E-06
Proper Torsion = -0.274632035491D+01 -0.2746321E+01 0.85E-06 0.31E-06
Out-of-Plane = 0.253525602392D-01 0.2535256E-01 0.16E-08 0.63E-07
Stretch-bend = -0.902762080956D+00 -0.9027617E+00 0.44E-06 0.49E-06
Electrostatic = 0.450385498830D+02 0.4503855E+02 0.14E-05 0.32E-07
Van der Waals = 0.173820054229D+02 0.1738201E+02 0.27E-06 0.15E-07
Total Energy = 85.502 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DEZXEL,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 2 2
Numbers of high, medium and low quality bend parameters = 20 2 9
Numbers of high, medium and low quality torsion parameters = 16 0 27
Interactions examined: 93 of 93 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.151371356918D+02 0.1513714E+02 0.17E-05 0.11E-06
Stretch = 0.183056517862D+01 0.1830565E+01 0.84E-07 0.46E-07
Bend = 0.209249924743D+02 0.2092500E+02 0.10E-05 0.50E-07
Proper Torsion = 0.169577709756D+01 0.1695777E+01 0.40E-06 0.23E-06
Out-of-Plane = 0.187052490302D-06 0.1870525E-06 0.23E-14 0.12E-07
Stretch-bend = -0.216602985284D-02 -0.2165512E-02 0.52E-06 0.24E-03
Electrostatic = -0.283633097856D+02 -0.2836331E+02 0.75E-07 0.26E-08
Van der Waals = 0.190512765697D+02 0.1905128E+02 0.13E-05 0.69E-07
Total Energy = 15.137 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DHOADS01,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 1
Numbers of high, medium and low quality bend parameters = 41 0 9
Numbers of high, medium and low quality torsion parameters = 31 0 41
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.374373462694D+02 0.3743734E+02 0.65E-05 0.17E-06
Stretch = 0.189687417461D+01 0.1896874E+01 0.34E-06 0.18E-06
Bend = 0.104924455486D+02 0.1049244E+02 0.25E-05 0.23E-06
Proper Torsion = 0.224112479349D+01 0.2241124E+01 0.11E-05 0.50E-06
Out-of-Plane = 0.420730008140D+00 0.4207300E+00 0.13E-07 0.32E-07
Stretch-bend = -0.251949358751D-01 -0.2519607E-01 0.11E-05 0.45E-04
Electrostatic = 0.479557390330D+01 0.4795574E+01 0.28E-06 0.59E-07
Van der Waals = 0.176157927772D+02 0.1761579E+02 0.15E-05 0.83E-07
Total Energy = 37.437 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DICKIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 1
Numbers of high, medium and low quality bend parameters = 51 0 7
Numbers of high, medium and low quality torsion parameters = 32 0 56
Interactions examined: 181 of 181 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.690157096410D+02 0.6901571E+02 0.72E-06 0.10E-07
Stretch = 0.631748562815D+01 0.6317486E+01 0.18E-06 0.29E-07
Bend = 0.100369905368D+02 0.1003699E+02 0.42E-05 0.42E-06
Proper Torsion = 0.405542657228D+00 0.4055420E+00 0.61E-06 0.15E-05
Out-of-Plane = 0.645424826039D-02 0.6454249E-02 0.65E-09 0.10E-06
Stretch-bend = -0.234677837790D+01 -0.2346777E+01 0.19E-05 0.81E-06
Electrostatic = 0.237843706983D+02 0.2378437E+02 0.28E-06 0.12E-07
Van der Waals = 0.308116442502D+02 0.3081165E+02 0.65E-06 0.21E-07
Total Energy = 69.016 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DICPUA,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 4
Numbers of high, medium and low quality bend parameters = 20 0 9
Numbers of high, medium and low quality torsion parameters = 20 0 21
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.390085727610D+02 0.3900858E+02 0.27E-05 0.69E-07
Stretch = 0.153736273956D+01 0.1537363E+01 0.45E-07 0.29E-07
Bend = 0.282728292985D+01 0.2827285E+01 0.16E-05 0.58E-06
Proper Torsion = 0.192374459489D+01 0.1923745E+01 0.20E-06 0.11E-06
Out-of-Plane = 0.381335167774D-02 0.3813352E-02 0.60E-10 0.16E-07
Stretch-bend = 0.199906236341D+00 0.1999067E+00 0.41E-06 0.21E-05
Electrostatic = 0.157096823658D+02 0.1570968E+02 0.85E-06 0.54E-07
Van der Waals = 0.168067805429D+02 0.1680678E+02 0.68E-06 0.41E-07
Total Energy = 39.009 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DICRAI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 4
Numbers of high, medium and low quality bend parameters = 19 0 10
Numbers of high, medium and low quality torsion parameters = 20 0 21
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.228705987677D+02 0.2287060E+02 0.93E-06 0.41E-07
Stretch = 0.204668817920D+01 0.2046688E+01 0.14E-06 0.68E-07
Bend = 0.259770365199D+01 0.2597705E+01 0.10E-05 0.38E-06
Proper Torsion = 0.280973809672D-06 0.0000000E+00 0.28E-06 2.0
Out-of-Plane = 0.564812321519D-07 0.5648124E-07 0.53E-14 0.94E-07
Stretch-bend = -0.620817903752D-01 -0.6208283E-01 0.10E-05 0.17E-04
Electrostatic = 0.983643127134D+00 0.9836431E+00 0.13E-07 0.13E-07
Van der Waals = 0.173046452623D+02 0.1730465E+02 0.16E-05 0.94E-07
Total Energy = 22.871 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DICYIX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 3 1
Numbers of high, medium and low quality bend parameters = 22 9 8
Numbers of high, medium and low quality torsion parameters = 6 0 39
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.145479366520D+01 -0.1454793E+01 0.21E-06 0.15E-06
Stretch = 0.189297985934D+01 0.1892980E+01 0.12E-06 0.62E-07
Bend = 0.189479067644D+01 0.1894791E+01 0.15E-06 0.77E-07
Proper Torsion = -0.155109041333D+00 -0.1551093E+00 0.30E-06 0.20E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.204061746744D+01 -0.2040617E+01 0.72E-06 0.35E-06
Electrostatic = -0.857997488057D+01 -0.8579975E+01 0.25E-06 0.29E-07
Van der Waals = 0.553313718836D+01 0.5533137E+01 0.13E-06 0.24E-07
Total Energy = -1.455 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DICYOD,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 3
Numbers of high, medium and low quality bend parameters = 26 0 17
Numbers of high, medium and low quality torsion parameters = 12 0 38
Interactions examined: 118 of 118 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.148681954695D+02 0.1486819E+02 0.18E-05 0.12E-06
Stretch = 0.229411028862D+01 0.2294110E+01 0.23E-06 0.10E-06
Bend = 0.787874318922D+01 0.7878742E+01 0.14E-05 0.18E-06
Proper Torsion = 0.283012786741D+01 0.2830128E+01 0.15E-06 0.53E-07
Out-of-Plane = 0.199938264228D+00 0.1999383E+00 0.18E-07 0.91E-07
Stretch-bend = 0.445498243076D+00 0.4454981E+00 0.13E-06 0.30E-06
Electrostatic = -0.192780447303D+02 -0.1927805E+02 0.98E-06 0.51E-07
Van der Waals = 0.204978223473D+02 0.2049782E+02 0.54E-06 0.26E-07
Total Energy = 14.868 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DIDYOE,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 1
Numbers of high, medium and low quality bend parameters = 38 0 3
Numbers of high, medium and low quality torsion parameters = 46 0 10
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.600913961702D+02 0.6009139E+02 0.37E-05 0.61E-07
Stretch = 0.191835993443D+01 0.1918360E+01 0.60E-07 0.32E-07
Bend = 0.578199458373D+01 0.5781996E+01 0.12E-05 0.21E-06
Proper Torsion = 0.737773131289D+01 0.7377732E+01 0.49E-06 0.66E-07
Out-of-Plane = 0.106471246177D+00 0.1064712E+00 0.57E-08 0.53E-07
Stretch-bend = 0.395746188589D+00 0.3957465E+00 0.28E-06 0.71E-06
Electrostatic = 0.317574372370D+02 0.3175744E+02 0.14E-05 0.45E-07
Van der Waals = 0.127536556673D+02 0.1275366E+02 0.12E-05 0.93E-07
Total Energy = 60.091 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DIFSIU,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 5 4
Numbers of high, medium and low quality bend parameters = 28 2 15
Numbers of high, medium and low quality torsion parameters = 34 0 30
Interactions examined: 138 of 138 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.833514757967D+02 0.8335148E+02 0.28E-05 0.33E-07
Stretch = 0.413213201481D+01 0.4132132E+01 0.44E-06 0.11E-06
Bend = 0.689410564714D+01 0.6894110E+01 0.41E-05 0.59E-06
Proper Torsion = 0.151066548292D+02 0.1510665E+02 0.26E-05 0.17E-06
Out-of-Plane = 0.528349902676D-01 0.5283500E-01 0.11E-08 0.21E-07
Stretch-bend = 0.150843161584D+01 0.1508432E+01 0.30E-06 0.20E-06
Electrostatic = 0.172351758703D+02 0.1723518E+02 0.22E-06 0.13E-07
Van der Waals = 0.384221408291D+02 0.3842214E+02 0.12E-05 0.31E-07
Total Energy = 83.351 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[DIGCOL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 4 3
Numbers of high, medium and low quality bend parameters = 0 2 10
Numbers of high, medium and low quality torsion parameters = 0 0 12
Interactions examined: 33 of 33 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.341703350714D+02 0.3417034E+02 0.26E-05 0.76E-07
Stretch = 0.221292370820D+01 0.2212924E+01 0.57E-07 0.26E-07
Bend = 0.830586691188D+01 0.8305867E+01 0.67E-06 0.81E-07
Proper Torsion = 0.330549720928D-08 0.0000000E+00 0.33E-08 2.0
Out-of-Plane = 0.110066603819D-08 0.1100666E-08 0.19E-15 0.17E-06
Stretch-bend = -0.605615889076D+00 -0.6056156E+00 0.33E-06 0.55E-06
Electrostatic = 0.153001490760D+02 0.1530015E+02 0.11E-06 0.73E-08
Van der Waals = 0.895701126004D+01 0.8957011E+01 0.37E-07 0.42E-08
Total Energy = 34.170 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DIGCUR,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 6
Numbers of high, medium and low quality bend parameters = 24 0 10
Numbers of high, medium and low quality torsion parameters = 9 0 20
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.176297375621D+02 -0.1762974E+02 0.22E-05 0.12E-06
Stretch = 0.391865711724D+00 0.3918657E+00 0.71E-07 0.18E-06
Bend = 0.232995959197D+01 0.2329960E+01 0.39E-07 0.17E-07
Proper Torsion = 0.108346073383D+02 0.1083461E+02 0.12E-05 0.11E-06
Out-of-Plane = 0.720084776292D-02 0.7200848E-02 0.38E-09 0.53E-07
Stretch-bend = 0.696516723309D-01 0.6965179E-01 0.12E-06 0.17E-05
Electrostatic = -0.363942556217D+02 -0.3639425E+02 0.28E-05 0.78E-07
Van der Waals = 0.513123289748D+01 0.5131233E+01 0.16E-06 0.31E-07
Total Energy = -17.630 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[DIGLEK,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 38 2 2
Numbers of high, medium and low quality bend parameters = 54 1 14
Numbers of high, medium and low quality torsion parameters = 63 0 42
Interactions examined: 216 of 216 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.877365285399D+02 0.8773653E+02 0.56E-05 0.64E-07
Stretch = 0.541301861035D+01 0.5413019E+01 0.38E-06 0.71E-07
Bend = 0.136093428926D+02 0.1360935E+02 0.25E-05 0.19E-06
Proper Torsion = 0.428701354907D+01 0.4287013E+01 0.50E-06 0.12E-06
Out-of-Plane = 0.871521369111D-01 0.8715214E-01 0.14E-08 0.17E-07
Stretch-bend = 0.250448192870D+00 0.2504491E+00 0.90E-06 0.36E-05
Electrostatic = 0.192296144717D+02 0.1922962E+02 0.21E-06 0.11E-07
Van der Waals = 0.448599386864D+02 0.4485994E+02 0.89E-06 0.20E-07
Total Energy = 87.737 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DIHTET,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 2
Numbers of high, medium and low quality bend parameters = 28 0 9
Numbers of high, medium and low quality torsion parameters = 18 0 30
Interactions examined: 107 of 107 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.987683029977D+01 0.9876833E+01 0.27E-05 0.27E-06
Stretch = 0.118344523807D+01 0.1183445E+01 0.23E-07 0.19E-07
Bend = 0.620765004026D+01 0.6207653E+01 0.25E-05 0.41E-06
Proper Torsion = -0.218814707123D+01 -0.2188147E+01 0.32E-08 0.15E-08
Out-of-Plane = 0.223049157994D-08 0.2230491E-08 0.23E-15 0.10E-06
Stretch-bend = 0.248540960424D+00 0.2485407E+00 0.28E-06 0.11E-05
Electrostatic = -0.963127635965D+01 -0.9631276E+01 0.23E-06 0.24E-07
Van der Waals = 0.140566174897D+02 0.1405662E+02 0.25E-06 0.18E-07
Total Energy = 9.877 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[DIKGAF,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #4 from 4 atoms ---
-- O #6 is doubly bonded to atom S #4
-- O #7 is doubly bonded to atom S #4
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 2
Numbers of high, medium and low quality bend parameters = 27 6 15
Numbers of high, medium and low quality torsion parameters = 14 4 49
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.149434467453D+02 -0.1494345E+02 0.42E-05 0.28E-06
Stretch = 0.323294798019D+01 0.3232948E+01 0.85E-07 0.26E-07
Bend = 0.960173601129D+01 0.9601731E+01 0.47E-05 0.49E-06
Proper Torsion = 0.133059525901D+02 0.1330595E+02 0.44E-06 0.33E-07
Out-of-Plane = 0.158937833739D+00 0.1589378E+00 0.70E-08 0.44E-07
Stretch-bend = 0.146152126772D+00 0.1461530E+00 0.88E-06 0.60E-05
Electrostatic = -0.529101695342D+02 -0.5291017E+02 0.18E-05 0.35E-07
Van der Waals = 0.115209962468D+02 0.1152100E+02 0.15E-06 0.13E-07
Total Energy = -14.943 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[DIKGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 3 1
Numbers of high, medium and low quality bend parameters = 32 4 11
Numbers of high, medium and low quality torsion parameters = 34 2 25
Interactions examined: 133 of 133 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.420761541981D+01 -0.4207611E+01 0.43E-05 0.10E-05
Stretch = 0.190225892319D+01 0.1902259E+01 0.17E-06 0.89E-07
Bend = 0.117378804646D+02 0.1173788E+02 0.41E-05 0.35E-06
Proper Torsion = 0.371841753154D+01 0.3718417E+01 0.13E-06 0.34E-07
Out-of-Plane = 0.194762469547D-01 0.1947625E-01 0.10E-08 0.51E-07
Stretch-bend = 0.382329736453D+00 0.3823306E+00 0.83E-06 0.22E-05
Electrostatic = -0.367905840494D+02 -0.3679058E+02 0.51E-06 0.14E-07
Van der Waals = 0.148226057269D+02 0.1482261E+02 0.36E-06 0.24E-07
Total Energy = -4.208 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[DIKWID,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 41 0 0
Numbers of high, medium and low quality bend parameters = 80 0 3
Numbers of high, medium and low quality torsion parameters = 133 0 12
Interactions examined: 269 of 269 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.145344047016D+03 0.1453441E+03 0.71E-05 0.49E-07
Stretch = 0.795641688128D+01 0.7956417E+01 0.20E-06 0.25E-07
Bend = 0.107942581642D+02 0.1079426E+02 0.10E-05 0.93E-07
Proper Torsion = -0.219500218086D+02 -0.2195002E+02 0.65E-07 0.30E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.755882707320D-01 -0.7558743E-01 0.84E-06 0.11E-04
Electrostatic = 0.118832681010D+03 0.1188327E+03 0.13E-05 0.11E-07
Van der Waals = 0.297863010400D+02 0.2978630E+02 0.38E-06 0.13E-07
Total Energy = 145.344 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DIKYUR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 1
Numbers of high, medium and low quality bend parameters = 27 0 9
Numbers of high, medium and low quality torsion parameters = 26 0 33
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.374546830061D+02 0.3745469E+02 0.60E-05 0.16E-06
Stretch = 0.296092489374D+01 0.2960925E+01 0.45E-06 0.15E-06
Bend = 0.116057881484D+02 0.1160579E+02 0.39E-05 0.34E-06
Proper Torsion = 0.215962795636D+01 0.2159629E+01 0.67E-06 0.31E-06
Out-of-Plane = 0.145820099266D-01 0.1458201E-01 0.87E-09 0.60E-07
Stretch-bend = -0.290069880113D+01 -0.2900699E+01 0.14E-06 0.48E-07
Electrostatic = 0.188768801674D+02 0.1887688E+02 0.14E-05 0.76E-07
Van der Waals = 0.473757863133D+01 0.4737579E+01 0.24E-06 0.51E-07
Total Energy = 37.455 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DILCOQ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 3
Numbers of high, medium and low quality bend parameters = 44 0 14
Numbers of high, medium and low quality torsion parameters = 40 0 34
Interactions examined: 164 of 164 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.528248071318D+02 -0.5282480E+02 0.47E-05 0.90E-07
Stretch = 0.192289768522D+01 0.1922897E+01 0.35E-06 0.18E-06
Bend = 0.484538587060D+01 0.4845387E+01 0.63E-06 0.13E-06
Proper Torsion = 0.219502860823D+01 0.2195029E+01 0.89E-06 0.40E-06
Out-of-Plane = -0.277554933316D+01 -0.2775549E+01 0.79E-07 0.28E-07
Stretch-bend = -0.135495537256D+00 -0.1354958E+00 0.30E-06 0.22E-05
Electrostatic = -0.744424102653D+02 -0.7444241E+02 0.46E-05 0.61E-07
Van der Waals = 0.155653358399D+02 0.1556534E+02 0.57E-06 0.36E-07
Total Energy = -52.825 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DIMYIH10,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #20 from 4 atoms ---
-- O #17 is doubly bonded to atom S #20
-- O #18 is doubly bonded to atom S #20
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 7 3
Numbers of high, medium and low quality bend parameters = 23 7 13
Numbers of high, medium and low quality torsion parameters = 22 8 30
Interactions examined: 130 of 130 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.612905621868D+02 0.6129057E+02 0.11E-04 0.18E-06
Stretch = 0.211288500637D+01 0.2112885E+01 0.80E-08 0.38E-08
Bend = 0.671514102419D+01 0.6715144E+01 0.27E-05 0.40E-06
Proper Torsion = -0.765859420693D+00 -0.7658598E+00 0.42E-06 0.55E-06
Out-of-Plane = 0.163929497821D+00 0.1639295E+00 0.56E-08 0.34E-07
Stretch-bend = 0.111835224119D+00 0.1118367E+00 0.15E-05 0.13E-04
Electrostatic = 0.286670780124D+02 0.2866708E+02 0.58E-08 0.20E-09
Van der Waals = 0.242855528426D+02 0.2428555E+02 0.14E-06 0.56E-08
Total Energy = 61.291 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DIPDAH10,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 1
Numbers of high, medium and low quality bend parameters = 45 0 11
Numbers of high, medium and low quality torsion parameters = 55 0 30
Interactions examined: 172 of 172 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.720477409261D+01 0.7204772E+01 0.21E-05 0.29E-06
Stretch = 0.166704393243D+01 0.1667044E+01 0.11E-06 0.67E-07
Bend = 0.137135180125D+02 0.1371352E+02 0.11E-05 0.79E-07
Proper Torsion = 0.186314560636D+02 0.1863145E+02 0.73E-05 0.39E-06
Out-of-Plane = 0.227883231336D-02 0.2278832E-02 0.17E-09 0.76E-07
Stretch-bend = 0.363195311689D+00 0.3631949E+00 0.43E-06 0.12E-05
Electrostatic = -0.436336513917D+02 -0.4363365E+02 0.34E-06 0.78E-08
Van der Waals = 0.164609333318D+02 0.1646093E+02 0.16E-05 0.94E-07
Total Energy = 7.205 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DIPDIP10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 2
Numbers of high, medium and low quality bend parameters = 27 0 9
Numbers of high, medium and low quality torsion parameters = 15 0 33
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.356827094887D+02 -0.3568271E+02 0.46E-05 0.13E-06
Stretch = 0.127195344556D+01 0.1271953E+01 0.10E-06 0.80E-07
Bend = 0.381973819463D+01 0.3819740E+01 0.19E-05 0.49E-06
Proper Torsion = -0.143336324443D+01 -0.1433364E+01 0.79E-06 0.55E-06
Out-of-Plane = 0.909124332381D-01 0.9091243E-01 0.18E-08 0.19E-07
Stretch-bend = 0.301645293099D+00 0.3016452E+00 0.13E-06 0.44E-06
Electrostatic = -0.413746266068D+02 -0.4137463E+02 0.45E-06 0.11E-07
Van der Waals = 0.164103099595D+01 0.1641031E+01 0.88E-07 0.54E-07
Total Energy = -35.683 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[DIRMIA,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 5 1
Numbers of high, medium and low quality bend parameters = 3 10 3
Numbers of high, medium and low quality torsion parameters = 0 12 5
Interactions examined: 43 of 43 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.270519312491D+01 0.2705192E+01 0.18E-05 0.65E-06
Stretch = 0.222153065305D+00 0.2221531E+00 0.28E-07 0.12E-06
Bend = 0.191729067385D+01 0.1917289E+01 0.19E-05 0.99E-06
Proper Torsion = -0.582746149514D+00 -0.5827461E+00 0.12E-06 0.21E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.761572320810D-01 0.7615758E-01 0.35E-06 0.45E-05
Electrostatic = -0.645270765806D+00 -0.6452708E+00 0.98E-09 0.15E-08
Van der Waals = 0.171760906900D+01 0.1717609E+01 0.21E-07 0.12E-07
Total Energy = 2.705 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DISHES,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 0
Numbers of high, medium and low quality bend parameters = 43 0 6
Numbers of high, medium and low quality torsion parameters = 41 0 26
Interactions examined: 144 of 144 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.138018731632D+02 0.1380187E+02 0.38E-05 0.27E-06
Stretch = 0.155371677356D+01 0.1553717E+01 0.23E-06 0.15E-06
Bend = 0.116954409708D+02 0.1169544E+02 0.45E-05 0.38E-06
Proper Torsion = -0.406101423969D+01 -0.4061014E+01 0.64E-07 0.16E-07
Out-of-Plane = 0.120352168616D-06 0.1203522E-06 0.50E-15 0.42E-08
Stretch-bend = 0.530747105395D+00 0.5307481E+00 0.96E-06 0.18E-05
Electrostatic = -0.207846972903D+02 -0.2078470E+02 0.71E-06 0.34E-07
Van der Waals = 0.248676797231D+02 0.2486768E+02 0.13E-06 0.51E-08
Total Energy = 13.802 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DISJOE,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 5 0
Numbers of high, medium and low quality bend parameters = 14 6 2
Numbers of high, medium and low quality torsion parameters = 12 2 8
Interactions examined: 58 of 58 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.766415313992D+02 0.7664153E+02 0.15E-05 0.20E-07
Stretch = 0.235426773443D+01 0.2354268E+01 0.14E-06 0.58E-07
Bend = 0.139493645054D+02 0.1394937E+02 0.40E-05 0.28E-06
Proper Torsion = 0.601628272910D+01 0.6016281E+01 0.16E-05 0.27E-06
Out-of-Plane = 0.640633202398D+00 0.6406332E+00 0.23E-07 0.36E-07
Stretch-bend = -0.652540577140D+00 -0.6525403E+00 0.37E-06 0.57E-06
Electrostatic = 0.397089882221D+02 0.3970899E+02 0.32E-07 0.82E-09
Van der Waals = 0.146245355829D+02 0.1462454E+02 0.98E-06 0.67E-07
Total Energy = 76.642 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DITRAZ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 2
Numbers of high, medium and low quality bend parameters = 12 0 7
Numbers of high, medium and low quality torsion parameters = 3 0 14
Interactions examined: 49 of 49 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.252838809825D+02 0.2528388E+02 0.27E-05 0.11E-06
Stretch = 0.603581750078D+00 0.6035818E+00 0.36E-07 0.60E-07
Bend = 0.516767801220D+01 0.5167675E+01 0.30E-05 0.58E-06
Proper Torsion = 0.791133821807D+01 0.7911337E+01 0.84E-06 0.11E-06
Out-of-Plane = 0.152507640733D-01 0.1525076E-01 0.71E-09 0.47E-07
Stretch-bend = 0.367470713763D+00 0.3674708E+00 0.12E-06 0.32E-06
Electrostatic = 0.669334859469D+01 0.6693348E+01 0.19E-06 0.28E-07
Van der Waals = 0.452521292965D+01 0.4525212E+01 0.64E-06 0.14E-06
Total Energy = 25.284 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[DITYAG10,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 1
Numbers of high, medium and low quality bend parameters = 48 0 3
Numbers of high, medium and low quality torsion parameters = 70 0 9
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.465424328040D+02 0.4654243E+02 0.19E-05 0.41E-07
Stretch = 0.275191796142D+01 0.2751918E+01 0.60E-06 0.22E-06
Bend = 0.387520892476D+01 0.3875208E+01 0.79E-06 0.20E-06
Proper Torsion = 0.559570915990D+01 0.5595709E+01 0.79E-06 0.14E-06
Out-of-Plane = 0.885042210997D-04 0.8850422E-04 0.38E-11 0.43E-07
Stretch-bend = 0.168317152776D-01 0.1683170E-01 0.17E-07 0.10E-05
Electrostatic = 0.111147827415D+02 0.1111478E+02 0.41E-06 0.37E-07
Van der Waals = 0.231878937970D+02 0.2318789E+02 0.88E-06 0.38E-07
Total Energy = 46.542 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DIVJUN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 3
Numbers of high, medium and low quality bend parameters = 24 0 9
Numbers of high, medium and low quality torsion parameters = 20 0 21
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.865828348657D+02 0.8658284E+02 0.51E-05 0.59E-07
Stretch = 0.215764394259D+01 0.2157644E+01 0.15E-06 0.68E-07
Bend = 0.621056049044D+01 0.6210561E+01 0.79E-06 0.13E-06
Proper Torsion = -0.110506648453D+01 -0.1105067E+01 0.53E-07 0.48E-07
Out-of-Plane = 0.546254228186D-02 0.5462543E-02 0.36E-09 0.66E-07
Stretch-bend = 0.467545271608D+00 0.4675454E+00 0.59E-07 0.13E-06
Electrostatic = 0.659722732814D+02 0.6597227E+02 0.61E-05 0.93E-07
Van der Waals = 0.128744158219D+02 0.1287442E+02 0.42E-06 0.33E-07
Total Energy = 86.583 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[DIVTUX,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 0
Numbers of high, medium and low quality bend parameters = 45 0 5
Numbers of high, medium and low quality torsion parameters = 65 0 18
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.238716534508D+02 0.2387166E+02 0.30E-05 0.12E-06
Stretch = 0.193956272926D+01 0.1939563E+01 0.19E-06 0.97E-07
Bend = 0.515691278269D+01 0.5156916E+01 0.24E-05 0.47E-06
Proper Torsion = 0.872364290135D+01 0.8723641E+01 0.15E-05 0.17E-06
Out-of-Plane = 0.305034682078D-01 0.3050347E-01 0.22E-08 0.74E-07
Stretch-bend = -0.507605592277D-01 -0.5076024E-01 0.32E-06 0.62E-05
Electrostatic = -0.152349264320D+02 -0.1523493E+02 0.21E-06 0.14E-07
Van der Waals = 0.233067185605D+02 0.2330672E+02 0.27E-06 0.11E-07
Total Energy = 23.872 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DIVVEJ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 1
Numbers of high, medium and low quality bend parameters = 14 0 4
Numbers of high, medium and low quality torsion parameters = 12 0 8
Interactions examined: 51 of 51 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.315344672671D+03 -0.3153447E+03 0.71E-05 0.23E-07
Stretch = 0.277581363815D+01 0.2775813E+01 0.30E-06 0.11E-06
Bend = 0.169464190002D+01 0.1694641E+01 0.91E-06 0.53E-06
Proper Torsion = 0.151599995834D+01 0.1516000E+01 0.74E-07 0.49E-07
Out-of-Plane = 0.616080004875D-08 0.6160801E-08 0.71E-15 0.12E-06
Stretch-bend = 0.246713307608D+00 0.2467145E+00 0.11E-05 0.46E-05
Electrostatic = -0.326379665656D+03 -0.3263797E+03 0.35E-05 0.11E-07
Van der Waals = 0.480182417444D+01 0.4801824E+01 0.82E-07 0.17E-07
Total Energy = -315.345 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DIVWEK,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 0 0
Numbers of high, medium and low quality bend parameters = 51 0 5
Numbers of high, medium and low quality torsion parameters = 62 0 20
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.472294079620D+02 0.4722940E+02 0.73E-05 0.16E-06
Stretch = 0.353663839588D+01 0.3536638E+01 0.37E-06 0.11E-06
Bend = 0.182785352580D+02 0.1827854E+02 0.58E-06 0.32E-07
Proper Torsion = 0.934500455942D+01 0.9345002E+01 0.33E-05 0.36E-06
Out-of-Plane = 0.276957637085D-01 0.2769577E-01 0.20E-08 0.73E-07
Stretch-bend = -0.244809184227D+00 -0.2448112E+00 0.20E-05 0.83E-05
Electrostatic = -0.185029207283D+02 -0.1850292E+02 0.58E-06 0.31E-07
Van der Waals = 0.347892638976D+02 0.3478926E+02 0.30E-05 0.87E-07
Total Energy = 47.229 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[DIWCOB,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 3
Numbers of high, medium and low quality bend parameters = 9 0 12
Numbers of high, medium and low quality torsion parameters = 6 0 18
Interactions examined: 60 of 60 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.179170934203D+03 0.1791709E+03 0.52E-05 0.29E-07
Stretch = 0.783955716787D+00 0.7839558E+00 0.36E-07 0.46E-07
Bend = 0.130192206908D+02 0.1301922E+02 0.61E-05 0.47E-06
Proper Torsion = 0.176068848415D+02 0.1760688E+02 0.84E-06 0.48E-07
Out-of-Plane = 0.708303944152D+00 0.7083040E+00 0.44E-07 0.62E-07
Stretch-bend = 0.157782843766D+01 0.1577828E+01 0.51E-06 0.32E-06
Electrostatic = 0.139722695448D+03 0.1397227E+03 0.87E-05 0.62E-07
Van der Waals = 0.575204512399D+01 0.5752045E+01 0.31E-07 0.53E-08
Total Energy = 179.171 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DIXJEZ,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 3
Numbers of high, medium and low quality bend parameters = 26 0 12
Numbers of high, medium and low quality torsion parameters = 8 0 40
Interactions examined: 109 of 109 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.254331568319D+02 0.2543316E+02 0.18E-05 0.70E-07
Stretch = 0.192913017576D+01 0.1929130E+01 0.22E-06 0.11E-06
Bend = 0.827575876529D+01 0.8275761E+01 0.19E-05 0.23E-06
Proper Torsion = 0.198125085346D+01 0.1981250E+01 0.45E-06 0.23E-06
Out-of-Plane = -0.267220120482D+00 -0.2672201E+00 0.11E-07 0.40E-07
Stretch-bend = -0.210993417660D+00 -0.2109943E+00 0.84E-06 0.40E-05
Electrostatic = -0.621740029089D+01 -0.6217401E+01 0.22E-06 0.35E-07
Van der Waals = 0.199426308665D+02 0.1994263E+02 0.99E-07 0.49E-08
Total Energy = 25.433 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DIYDIY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 0
Numbers of high, medium and low quality bend parameters = 31 0 1
Numbers of high, medium and low quality torsion parameters = 37 0 4
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.421862018854D+02 0.4218620E+02 0.11E-05 0.26E-07
Stretch = 0.185971578686D+01 0.1859716E+01 0.21E-06 0.11E-06
Bend = 0.977598930828D+01 0.9775990E+01 0.12E-05 0.12E-06
Proper Torsion = -0.104448015395D+01 -0.1044480E+01 0.51E-07 0.48E-07
Out-of-Plane = 0.361030861335D-08 0.3610309E-08 0.33E-15 0.91E-07
Stretch-bend = 0.314864628238D+00 0.3148643E+00 0.35E-06 0.11E-05
Electrostatic = 0.830906776413D+01 0.8309068E+01 0.38E-07 0.46E-08
Van der Waals = 0.229710445482D+02 0.2297104E+02 0.19E-05 0.83E-07
Total Energy = 42.186 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[DIYPOQ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 3
Numbers of high, medium and low quality bend parameters = 47 0 15
Numbers of high, medium and low quality torsion parameters = 56 0 39
Interactions examined: 192 of 192 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.484359830756D+02 -0.4843599E+02 0.25E-05 0.51E-07
Stretch = 0.610863358148D+01 0.6108633E+01 0.10E-05 0.17E-06
Bend = 0.122487301269D+02 0.1224873E+02 0.42E-06 0.34E-07
Proper Torsion = 0.537501636036D+01 0.5375016E+01 0.62E-06 0.12E-06
Out-of-Plane = -0.183872463347D+00 -0.1838724E+00 0.17E-07 0.92E-07
Stretch-bend = 0.153776570644D+01 0.1537765E+01 0.12E-05 0.75E-06
Electrostatic = -0.973343336611D+02 -0.9733434E+02 0.17E-05 0.17E-07
Van der Waals = 0.238120772737D+02 0.2381208E+02 0.71E-06 0.30E-07
Total Energy = -48.436 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[DIYPUW,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 4
Numbers of high, medium and low quality bend parameters = 15 0 18
Numbers of high, medium and low quality torsion parameters = 0 0 44
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.222750051276D+02 0.2227501E+02 0.21E-06 0.96E-08
Stretch = 0.151757521718D+01 0.1517575E+01 0.72E-07 0.48E-07
Bend = 0.158081974163D+01 0.1580819E+01 0.85E-06 0.54E-06
Proper Torsion = 0.199628563688D+02 0.1996286E+02 0.18E-05 0.92E-07
Out-of-Plane = -0.805645076617D+01 -0.8056451E+01 0.78E-07 0.96E-08
Stretch-bend = -0.949429959985D+00 -0.9494300E+00 0.29E-07 0.30E-07
Electrostatic = 0.262017189102D+01 0.2620172E+01 0.11E-06 0.40E-07
Van der Waals = 0.559946263511D+01 0.5599463E+01 0.13E-06 0.22E-07
Total Energy = 22.275 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DIZPUX,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 0
Numbers of high, medium and low quality bend parameters = 56 0 1
Numbers of high, medium and low quality torsion parameters = 77 0 12
Interactions examined: 175 of 175 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.974055670860D+01 0.9740558E+01 0.96E-06 0.99E-07
Stretch = 0.200560623229D+01 0.2005606E+01 0.30E-06 0.15E-06
Bend = 0.981082746381D+01 0.9810829E+01 0.75E-06 0.76E-07
Proper Torsion = 0.234315719092D-01 0.2343109E-01 0.48E-06 0.20E-04
Out-of-Plane = 0.155397158287D-01 0.1553972E-01 0.11E-08 0.71E-07
Stretch-bend = 0.207678818281D-01 0.2076885E-01 0.97E-06 0.46E-04
Electrostatic = -0.191784703642D+02 -0.1917847E+02 0.25E-06 0.13E-07
Van der Waals = 0.170428542071D+02 0.1704285E+02 0.10E-06 0.60E-08
Total Energy = 9.741 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[DMEOXA01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 0
Numbers of high, medium and low quality bend parameters = 20 0 0
Numbers of high, medium and low quality torsion parameters = 12 0 2
Interactions examined: 47 of 47 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.535477242025D+02 0.5354773E+02 0.15E-05 0.28E-07
Stretch = 0.112163727733D+01 0.1121637E+01 0.52E-07 0.47E-07
Bend = 0.547547812748D+01 0.5475478E+01 0.45E-07 0.82E-08
Proper Torsion = -0.443577401032D+00 -0.4435774E+00 0.78E-08 0.17E-07
Out-of-Plane = 0.469946035295D-08 0.4699460E-08 0.42E-15 0.90E-07
Stretch-bend = -0.209171601300D+00 -0.2091714E+00 0.23E-06 0.11E-05
Electrostatic = 0.395380358594D+02 0.3953804E+02 0.33E-05 0.84E-07
Van der Waals = 0.806532193599D+01 0.8065322E+01 0.14E-07 0.17E-08
Total Energy = 53.548 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[DOCCIH,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 4 2
Numbers of high, medium and low quality bend parameters = 14 2 8
Numbers of high, medium and low quality torsion parameters = 16 0 16
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.991144210237D+02 0.9911442E+02 0.30E-05 0.30E-07
Stretch = 0.316131090958D+01 0.3161311E+01 0.16E-08 0.51E-09
Bend = 0.129197864535D+01 0.1291979E+01 0.48E-07 0.37E-07
Proper Torsion = 0.143999998189D+02 0.1440000E+02 0.20E-06 0.14E-07
Out-of-Plane = 0.214836728836D-06 0.2148367E-06 0.27E-14 0.12E-07
Stretch-bend = 0.109929325927D+00 0.1099282E+00 0.11E-05 0.99E-05
Electrostatic = 0.618834349561D+02 0.6188343E+02 0.45E-05 0.72E-07
Van der Waals = 0.182677671531D+02 0.1826777E+02 0.21E-05 0.12E-06
Total Energy = 99.114 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DOCFIK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 2 8
Numbers of high, medium and low quality bend parameters = 10 0 19
Numbers of high, medium and low quality torsion parameters = 0 0 32
Interactions examined: 83 of 83 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.132946337025D+03 0.1329463E+03 0.17E-04 0.13E-06
Stretch = 0.166956066237D+01 0.1669561E+01 0.11E-06 0.66E-07
Bend = 0.103947551191D+02 0.1039474E+02 0.12E-04 0.12E-05
Proper Torsion = 0.883494742389D-07 0.0000000E+00 0.88E-07 2.0
Out-of-Plane = 0.696093495772D-07 0.6960935E-07 0.18E-15 0.26E-08
Stretch-bend = 0.433584305138D+00 0.4335848E+00 0.50E-06 0.12E-05
Electrostatic = 0.105833141405D+03 0.1058331E+03 0.37E-05 0.35E-07
Van der Waals = 0.146152953756D+02 0.1461530E+02 0.35E-07 0.24E-08
Total Energy = 132.946 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DOCWUN,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 3
Numbers of high, medium and low quality bend parameters = 27 0 13
Numbers of high, medium and low quality torsion parameters = 23 0 27
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.831410443338D+02 0.8314104E+02 0.73E-05 0.88E-07
Stretch = 0.238235841216D+01 0.2382359E+01 0.10E-06 0.42E-07
Bend = 0.782245632611D+01 0.7822455E+01 0.14E-05 0.18E-06
Proper Torsion = 0.126120931537D+02 0.1261209E+02 0.21E-05 0.17E-06
Out-of-Plane = 0.190102766449D+00 0.1901028E+00 0.45E-08 0.24E-07
Stretch-bend = 0.123718152132D+01 0.1237182E+01 0.38E-06 0.31E-06
Electrostatic = 0.325178288251D+02 0.3251783E+02 0.27E-05 0.84E-07
Van der Waals = 0.263790233289D+02 0.2637902E+02 0.73E-06 0.28E-07
Total Energy = 83.141 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[DODNOZ,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #3 is doubly bonded to atom S #2
-- O #4 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #7 from 4 atoms ---
-- O #8 is doubly bonded to atom S #7
-- O #9 is doubly bonded to atom S #7
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #12 from 4 atoms ---
-- O #13 is doubly bonded to atom S #12
-- O #14 is doubly bonded to atom S #12
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 12 0
Numbers of high, medium and low quality bend parameters = 27 24 6
Numbers of high, medium and low quality torsion parameters = 18 18 36
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.309763188589D+03 -0.3097632E+03 0.50E-05 0.16E-07
Stretch = 0.205313374962D+01 0.2053134E+01 0.24E-07 0.11E-07
Bend = 0.921710550854D+01 0.9217107E+01 0.13E-05 0.14E-06
Proper Torsion = -0.535833410275D+01 -0.5358335E+01 0.44E-06 0.82E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.746771457308D-01 -0.7467744E-01 0.30E-06 0.40E-05
Electrostatic = -0.328545406087D+03 -0.3285454E+03 0.41E-05 0.12E-07
Van der Waals = 0.129449894885D+02 0.1294499E+02 0.28E-06 0.22E-07
Total Energy = -309.763 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DODNUF,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #3 is doubly bonded to atom S #2
-- O #4 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #7 from 4 atoms ---
-- O #8 is doubly bonded to atom S #7
-- O #9 is doubly bonded to atom S #7
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 9 0
Numbers of high, medium and low quality bend parameters = 18 18 3
Numbers of high, medium and low quality torsion parameters = 12 18 18
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.196302867353D+03 -0.1963029E+03 0.11E-04 0.56E-07
Stretch = 0.359803974135D+01 0.3598040E+01 0.11E-06 0.32E-07
Bend = 0.509461160497D+01 0.5094608E+01 0.33E-05 0.65E-06
Proper Torsion = -0.826683691051D+01 -0.8266836E+01 0.74E-06 0.90E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.196362683811D+01 -0.1963625E+01 0.16E-05 0.84E-06
Electrostatic = -0.198327330358D+03 -0.1983273E+03 0.12E-05 0.60E-08
Van der Waals = 0.356227540746D+01 0.3562275E+01 0.24E-06 0.66E-07
Total Energy = -196.303 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DOJPAT,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 4 0
Numbers of high, medium and low quality bend parameters = 34 10 4
Numbers of high, medium and low quality torsion parameters = 36 12 40
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.231121992891D+02 0.2311220E+02 0.49E-06 0.21E-07
Stretch = 0.749496513310D+00 0.7494965E+00 0.53E-07 0.71E-07
Bend = 0.474022995705D+01 0.4740232E+01 0.20E-05 0.43E-06
Proper Torsion = 0.141317199678D+02 0.1413172E+02 0.13E-05 0.94E-07
Out-of-Plane = 0.278782757216D-03 0.2787827E-03 0.17E-10 0.63E-07
Stretch-bend = 0.387193861658D-01 0.3871946E-01 0.78E-07 0.20E-05
Electrostatic = -0.391178181242D+01 -0.3911782E+01 0.25E-07 0.63E-08
Van der Waals = 0.736353649447D+01 0.7363536E+01 0.14E-06 0.19E-07
Total Energy = 23.112 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DONFOB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #9 is doubly bonded to atom S #2
-- O #10 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 6 2
Numbers of high, medium and low quality bend parameters = 36 6 8
Numbers of high, medium and low quality torsion parameters = 39 0 18
Interactions examined: 134 of 134 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.154024282421D+03 -0.1540243E+03 0.57E-05 0.37E-07
Stretch = 0.287725794209D+01 0.2877258E+01 0.36E-06 0.12E-06
Bend = 0.224384711002D+02 0.2243847E+02 0.22E-05 0.97E-07
Proper Torsion = 0.361170459195D+01 0.3611705E+01 0.23E-06 0.65E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.490890620944D+00 0.4908899E+00 0.74E-06 0.15E-05
Electrostatic = -0.204281100052D+03 -0.2042811E+03 0.18E-04 0.88E-07
Van der Waals = 0.208384933752D+02 0.2083849E+02 0.28E-07 0.13E-08
Total Energy = -154.024 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DOSNOO,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #14 is doubly bonded to atom S #2
-- O #15 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 4 2
Numbers of high, medium and low quality bend parameters = 10 5 12
Numbers of high, medium and low quality torsion parameters = 6 3 29
Interactions examined: 80 of 80 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.156155602648D+03 -0.1561556E+03 0.88E-05 0.56E-07
Stretch = 0.891881877545D+00 0.8918818E+00 0.11E-06 0.13E-06
Bend = 0.454670245129D+01 0.4546705E+01 0.28E-05 0.61E-06
Proper Torsion = 0.127846353842D+02 0.1278464E+02 0.16E-06 0.12E-07
Out-of-Plane = -0.118605818900D+01 -0.1186058E+01 0.94E-07 0.79E-07
Stretch-bend = -0.368527557978D+00 -0.3685280E+00 0.39E-06 0.11E-05
Electrostatic = -0.176501988008D+03 -0.1765020E+03 0.44E-05 0.25E-07
Van der Waals = 0.367775139330D+01 0.3677751E+01 0.91E-07 0.25E-07
Total Energy = -156.156 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DOTNIJ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 3
Numbers of high, medium and low quality bend parameters = 19 0 8
Numbers of high, medium and low quality torsion parameters = 22 0 14
Interactions examined: 81 of 81 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.405421540858D+02 0.4054216E+02 0.21E-05 0.53E-07
Stretch = 0.278604814019D+01 0.2786048E+01 0.34E-07 0.12E-07
Bend = 0.389546329407D+01 0.3895464E+01 0.41E-06 0.11E-06
Proper Torsion = 0.160991907964D+02 0.1609919E+02 0.28E-05 0.17E-06
Out-of-Plane = 0.699142271078D-01 0.6991422E-01 0.53E-08 0.76E-07
Stretch-bend = 0.933556907465D+00 0.9335583E+00 0.14E-05 0.15E-05
Electrostatic = -0.107008906052D+02 -0.1070089E+02 0.64E-07 0.60E-08
Van der Waals = 0.274588713258D+02 0.2745887E+02 0.14E-05 0.51E-07
Total Energy = 40.542 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DOTVEN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #8 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 5 1
Numbers of high, medium and low quality bend parameters = 10 8 7
Numbers of high, medium and low quality torsion parameters = 4 10 17
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.218600367476D+03 -0.2186004E+03 0.10E-04 0.48E-07
Stretch = 0.178704223743D+01 0.1787042E+01 0.23E-07 0.13E-07
Bend = 0.515367397349D+01 0.5153673E+01 0.13E-05 0.25E-06
Proper Torsion = 0.108282016370D+02 0.1082820E+02 0.61E-06 0.56E-07
Out-of-Plane = -0.416460844089D+00 -0.4164609E+00 0.28E-07 0.66E-07
Stretch-bend = 0.472314614656D+00 0.4723137E+00 0.94E-06 0.20E-05
Electrostatic = -0.242829541616D+03 -0.2428295E+03 0.13E-04 0.53E-07
Van der Waals = 0.640440252064D+01 0.6404403E+01 0.26E-06 0.41E-07
Total Energy = -218.600 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DOTWOY,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 2 2
Numbers of high, medium and low quality bend parameters = 39 4 10
Numbers of high, medium and low quality torsion parameters = 34 0 42
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.276356173180D+01 -0.2763566E+01 0.40E-05 0.15E-05
Stretch = 0.352972210965D+01 0.3529722E+01 0.37E-06 0.11E-06
Bend = 0.108120099769D+02 0.1081201E+02 0.21E-05 0.19E-06
Proper Torsion = 0.548050822405D+01 0.5480509E+01 0.58E-06 0.11E-06
Out-of-Plane = 0.131721096604D-01 0.1317211E-01 0.98E-09 0.74E-07
Stretch-bend = -0.138170901932D+01 -0.1381711E+01 0.19E-05 0.14E-05
Electrostatic = -0.453680116700D+02 -0.4536801E+02 0.20E-06 0.43E-08
Van der Waals = 0.241507465373D+02 0.2415075E+02 0.11E-05 0.47E-07
Total Energy = -2.764 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DOWDEY,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 1 3
Numbers of high, medium and low quality bend parameters = 14 0 11
Numbers of high, medium and low quality torsion parameters = 4 0 21
Interactions examined: 67 of 67 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.104777096655D+03 -0.1047771E+03 0.30E-05 0.28E-07
Stretch = 0.107484266927D+01 0.1074843E+01 0.22E-07 0.21E-07
Bend = 0.122531276815D+02 0.1225313E+02 0.15E-05 0.13E-06
Proper Torsion = 0.320629308158D+01 0.3206293E+01 0.25E-07 0.76E-08
Out-of-Plane = -0.657932815494D+00 -0.6579328E+00 0.24E-08 0.37E-08
Stretch-bend = -0.788421845374D+00 -0.7884222E+00 0.32E-06 0.41E-06
Electrostatic = -0.135372486442D+03 -0.1353725E+03 0.41E-05 0.31E-07
Van der Waals = 0.155074810156D+02 0.1550748E+02 0.39E-06 0.25E-07
Total Energy = -104.777 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DOXXAP,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 4
Numbers of high, medium and low quality bend parameters = 17 0 9
Numbers of high, medium and low quality torsion parameters = 16 0 17
Interactions examined: 75 of 75 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.156447725153D+02 -0.1564477E+02 0.28E-05 0.18E-06
Stretch = 0.145988031032D+01 0.1459880E+01 0.42E-07 0.29E-07
Bend = 0.487421401051D+01 0.4874218E+01 0.40E-05 0.82E-06
Proper Torsion = 0.257338466132D+01 0.2573384E+01 0.61E-06 0.24E-06
Out-of-Plane = 0.425773944454D-02 0.4257740E-02 0.77E-10 0.18E-07
Stretch-bend = 0.106427486937D-01 0.1064265E-01 0.99E-07 0.93E-05
Electrostatic = -0.418478021261D+02 -0.4184780E+02 0.92E-06 0.22E-07
Van der Waals = 0.172806501406D+02 0.1728065E+02 0.96E-06 0.55E-07
Total Energy = -15.645 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DOXZOF,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 18 0 11
Numbers of high, medium and low quality torsion parameters = 20 0 23
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.655606745487D+02 0.6556068E+02 0.20E-05 0.31E-07
Stretch = 0.160539034036D+01 0.1605391E+01 0.21E-06 0.13E-06
Bend = 0.252370675097D+02 0.2523707E+02 0.26E-05 0.10E-06
Proper Torsion = -0.305508742461D+00 -0.3055092E+00 0.50E-06 0.16E-05
Out-of-Plane = 0.509443602691D-06 0.5094436E-06 0.36E-13 0.71E-07
Stretch-bend = -0.122448094404D+01 -0.1224481E+01 0.16E-06 0.13E-06
Electrostatic = 0.248418794488D+02 0.2484188E+02 0.56E-06 0.22E-07
Van der Waals = 0.154063264269D+02 0.1540633E+02 0.11E-05 0.71E-07
Total Energy = 65.561 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DOZFON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 3 1
Numbers of high, medium and low quality bend parameters = 20 3 10
Numbers of high, medium and low quality torsion parameters = 14 0 26
Interactions examined: 92 of 92 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.167549634470D+03 0.1675496E+03 0.13E-04 0.77E-07
Stretch = 0.281488859662D+01 0.2814888E+01 0.12E-06 0.42E-07
Bend = 0.792994302866D+01 0.7929948E+01 0.43E-05 0.55E-06
Proper Torsion = 0.463411937619D+01 0.4634120E+01 0.13E-06 0.29E-07
Out-of-Plane = -0.811862280540D+00 -0.8118623E+00 0.50E-07 0.62E-07
Stretch-bend = 0.123478834178D+01 0.1234786E+01 0.24E-05 0.20E-05
Electrostatic = 0.140761244408D+03 0.1407612E+03 0.13E-05 0.94E-08
Van der Waals = 0.109865129991D+02 0.1098651E+02 0.14E-06 0.13E-07
Total Energy = 167.550 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[DOZNIP,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 9
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 9 4
Numbers of high, medium and low quality bend parameters = 0 6 15
Numbers of high, medium and low quality torsion parameters = 0 0 25
Interactions examined: 61 of 61 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.239044581139D+03 -0.2390446E+03 0.50E-05 0.21E-07
Stretch = 0.466637399726D+00 0.4666375E+00 0.63E-07 0.13E-06
Bend = 0.129907304184D+02 0.1299073E+02 0.30E-05 0.23E-06
Proper Torsion = 0.222598499331D+02 0.2225985E+02 0.15E-05 0.68E-07
Out-of-Plane = 0.527069390974D+00 0.5270692E+00 0.24E-06 0.45E-06
Stretch-bend = 0.317004089169D+00 0.3170033E+00 0.75E-06 0.24E-05
Electrostatic = -0.286477513239D+03 -0.2864775E+03 0.47E-05 0.16E-07
Van der Waals = 0.108716408687D+02 0.1087164E+02 0.29E-06 0.27E-07
Total Energy = -239.045 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DUBNET,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 1
Numbers of high, medium and low quality bend parameters = 39 0 6
Numbers of high, medium and low quality torsion parameters = 39 0 33
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.206722910327D+02 -0.2067229E+02 0.17E-05 0.81E-07
Stretch = 0.437631814188D+01 0.4376318E+01 0.31E-06 0.71E-07
Bend = 0.425031496054D+02 0.4250315E+02 0.63E-05 0.15E-06
Proper Torsion = 0.447694592188D+01 0.4476948E+01 0.19E-05 0.42E-06
Out-of-Plane = -0.583861145943D+01 -0.5838611E+01 0.33E-06 0.57E-07
Stretch-bend = -0.517373126790D+01 -0.5173730E+01 0.89E-06 0.17E-06
Electrostatic = -0.750308161509D+02 -0.7503082E+02 0.10E-05 0.14E-07
Van der Waals = 0.140144541763D+02 0.1401445E+02 0.12E-05 0.89E-07
Total Energy = -20.672 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DUDMUK,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 3
Numbers of high, medium and low quality bend parameters = 23 0 11
Numbers of high, medium and low quality torsion parameters = 12 0 28
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.526443443048D+02 0.5264434E+02 0.38E-05 0.72E-07
Stretch = 0.998784595183D+00 0.9987845E+00 0.53E-07 0.53E-07
Bend = 0.107397079452D+02 0.1073971E+02 0.29E-05 0.27E-06
Proper Torsion = -0.703073233961D+00 -0.7030728E+00 0.39E-06 0.55E-06
Out-of-Plane = 0.213796928527D-04 0.2137970E-04 0.28E-11 0.13E-06
Stretch-bend = 0.816044820761D+00 0.8160446E+00 0.25E-06 0.31E-06
Electrostatic = 0.259867321419D+02 0.2598673E+02 0.16E-05 0.60E-07
Van der Waals = 0.148061266561D+02 0.1480613E+02 0.62E-07 0.42E-08
Total Energy = 52.644 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DUGMUN,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 1 2
Numbers of high, medium and low quality bend parameters = 18 0 6
Numbers of high, medium and low quality torsion parameters = 24 0 7
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.836588591234D+02 0.8365886E+02 0.75E-05 0.90E-07
Stretch = 0.185511092939D+01 0.1855111E+01 0.74E-07 0.40E-07
Bend = 0.551223358826D+01 0.5512234E+01 0.15E-06 0.26E-07
Proper Torsion = 0.258348935800D-07 0.0000000E+00 0.26E-07 2.0
Out-of-Plane = 0.233268336618D-07 0.2332683E-07 0.14E-15 0.58E-08
Stretch-bend = 0.769463159347D+00 0.7694623E+00 0.87E-06 0.11E-05
Electrostatic = 0.532797988923D+02 0.5327980E+02 0.15E-05 0.29E-07
Van der Waals = 0.222422525049D+02 0.2224225E+02 0.16E-06 0.70E-08
Total Energy = 83.659 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[DUGWIL01,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #5 is doubly bonded to atom S #2
-- O #6 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 9 0
Numbers of high, medium and low quality bend parameters = 9 23 1
Numbers of high, medium and low quality torsion parameters = 0 30 6
Interactions examined: 87 of 87 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.157512730817D+03 -0.1575127E+03 0.10E-04 0.65E-07
Stretch = 0.860229485995D+00 0.8602294E+00 0.53E-07 0.62E-07
Bend = 0.412587815943D+01 0.4125878E+01 0.78E-06 0.19E-06
Proper Torsion = 0.804052403794D+01 0.8040524E+01 0.51E-06 0.63E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.656224359270D+00 -0.6562246E+00 0.25E-06 0.38E-06
Electrostatic = -0.177733284758D+03 -0.1777333E+03 0.84E-05 0.47E-07
Van der Waals = 0.785014661656D+01 0.7850146E+01 0.32E-06 0.41E-07
Total Energy = -157.513 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[DUJHEV,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 2 4
Numbers of high, medium and low quality bend parameters = 13 1 16
Numbers of high, medium and low quality torsion parameters = 8 0 30
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.435716164235D+01 0.4357163E+01 0.18E-05 0.41E-06
Stretch = 0.180971204481D+01 0.1809712E+01 0.13E-06 0.70E-07
Bend = 0.759210092302D+01 0.7592102E+01 0.17E-06 0.23E-07
Proper Torsion = 0.215061101140D+00 0.2150610E+00 0.77E-07 0.36E-06
Out-of-Plane = 0.143177002540D-08 0.1431770E-08 0.10E-16 0.73E-08
Stretch-bend = 0.415416406712D+00 0.4154173E+00 0.85E-06 0.20E-05
Electrostatic = -0.218397555796D+02 -0.2183976E+02 0.43E-06 0.20E-07
Van der Waals = 0.161646267449D+02 0.1616463E+02 0.16E-05 0.98E-07
Total Energy = 4.357 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DUJMEA,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 0 1
Numbers of high, medium and low quality bend parameters = 62 0 7
Numbers of high, medium and low quality torsion parameters = 65 0 32
Interactions examined: 203 of 203 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.143616442976D+03 0.1436164E+03 0.32E-05 0.22E-07
Stretch = 0.715004973647D+01 0.7150050E+01 0.50E-07 0.70E-08
Bend = 0.845549162591D+01 0.8455489E+01 0.25E-05 0.29E-06
Proper Torsion = -0.484930741137D+01 -0.4849307E+01 0.35E-06 0.72E-07
Out-of-Plane = 0.152043226354D-01 0.1520432E-01 0.10E-08 0.69E-07
Stretch-bend = 0.183107045018D+01 0.1831072E+01 0.13E-05 0.70E-06
Electrostatic = 0.104084740527D+03 0.1040847E+03 0.84E-06 0.81E-08
Van der Waals = 0.269291937253D+02 0.2692919E+02 0.23E-06 0.85E-08
Total Energy = 143.616 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[DUKVAG,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 4
Numbers of high, medium and low quality bend parameters = 4 0 13
Numbers of high, medium and low quality torsion parameters = 0 0 20
Interactions examined: 49 of 49 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.375312220919D+02 -0.3753123E+02 0.50E-05 0.13E-06
Stretch = 0.187136136772D+00 0.1871362E+00 0.22E-07 0.12E-06
Bend = 0.509910026413D+01 0.5099094E+01 0.59E-05 0.12E-05
Proper Torsion = 0.916950588434D+00 0.9169514E+00 0.77E-06 0.84E-06
Out-of-Plane = -0.270990766448D+00 -0.2709908E+00 0.73E-08 0.27E-07
Stretch-bend = -0.168687086137D+00 -0.1686863E+00 0.79E-06 0.47E-05
Electrostatic = -0.429391839827D+02 -0.4293918E+02 0.17E-05 0.40E-07
Van der Waals = -0.355547245914D+00 -0.3555472E+00 0.34E-08 0.96E-08
Total Energy = -37.531 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[DUKWUB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 5 0
Numbers of high, medium and low quality bend parameters = 40 9 1
Numbers of high, medium and low quality torsion parameters = 60 9 9
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.472161519872D+00 -0.4721627E+00 0.12E-05 0.25E-05
Stretch = 0.218079062901D+01 0.2180791E+01 0.34E-07 0.15E-07
Bend = 0.604658814098D+01 0.6046588E+01 0.20E-06 0.33E-07
Proper Torsion = 0.463230336533D+01 0.4632303E+01 0.60E-06 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.380841362346D+00 0.3808409E+00 0.43E-06 0.11E-05
Electrostatic = -0.284700489473D+02 -0.2847005E+02 0.20E-05 0.69E-07
Van der Waals = 0.147573639298D+02 0.1475736E+02 0.34E-06 0.23E-07
Total Energy = -0.472 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DULTIN,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 1
Numbers of high, medium and low quality bend parameters = 39 0 14
Numbers of high, medium and low quality torsion parameters = 40 0 50
Interactions examined: 169 of 169 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.797741870784D+02 0.7977419E+02 0.19E-05 0.24E-07
Stretch = 0.243356293893D+01 0.2433563E+01 0.18E-06 0.75E-07
Bend = 0.773114473773D+01 0.7731145E+01 0.17E-06 0.22E-07
Proper Torsion = 0.106642146846D+02 0.1066422E+02 0.14E-05 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.220842037306D+00 0.2208421E+00 0.41E-07 0.19E-06
Electrostatic = 0.450696553119D+02 0.4506966E+02 0.11E-05 0.24E-07
Van der Waals = 0.136547673679D+02 0.1365477E+02 0.33E-06 0.24E-07
Total Energy = 79.774 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[DUMHIC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 1
Numbers of high, medium and low quality bend parameters = 47 0 3
Numbers of high, medium and low quality torsion parameters = 58 0 6
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.429821910057D+02 0.4298219E+02 0.18E-05 0.43E-07
Stretch = 0.142250835806D+01 0.1422508E+01 0.12E-06 0.83E-07
Bend = 0.110918113681D+02 0.1109181E+02 0.11E-05 0.10E-06
Proper Torsion = 0.155729455647D+02 0.1557294E+02 0.28E-05 0.18E-06
Out-of-Plane = 0.488196251572D-02 0.4881963E-02 0.15E-09 0.31E-07
Stretch-bend = 0.118348192166D+00 0.1183484E+00 0.24E-06 0.20E-05
Electrostatic = -0.230091783120D+00 -0.2300918E+00 0.18E-07 0.76E-07
Van der Waals = 0.150017873433D+02 0.1500179E+02 0.16E-06 0.11E-07
Total Energy = 42.982 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DUMPAC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 2
Numbers of high, medium and low quality bend parameters = 42 2 11
Numbers of high, medium and low quality torsion parameters = 38 0 36
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.471936646136D+02 -0.4719365E+02 0.12E-04 0.24E-06
Stretch = 0.280410634944D+01 0.2804106E+01 0.11E-06 0.41E-07
Bend = 0.998192305976D+01 0.9981925E+01 0.20E-05 0.20E-06
Proper Torsion = 0.160218701272D+02 0.1602187E+02 0.47E-06 0.29E-07
Out-of-Plane = 0.408011103575D-01 0.4080112E-01 0.13E-08 0.31E-07
Stretch-bend = 0.476977545533D+00 0.4769786E+00 0.11E-05 0.22E-05
Electrostatic = -0.107234386585D+03 -0.1072344E+03 0.40E-05 0.37E-07
Van der Waals = 0.307150437787D+02 0.3071505E+02 0.24E-06 0.79E-08
Total Energy = -47.194 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[DUPHEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 3 2
Numbers of high, medium and low quality bend parameters = 26 5 6
Numbers of high, medium and low quality torsion parameters = 24 4 17
Interactions examined: 106 of 106 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.313798705403D+02 0.3137987E+02 0.11E-05 0.34E-07
Stretch = 0.328934586414D+01 0.3289346E+01 0.12E-06 0.37E-07
Bend = 0.125794124848D+02 0.1257941E+02 0.24E-07 0.19E-08
Proper Torsion = 0.113868040910D+02 0.1138680E+02 0.14E-05 0.12E-06
Out-of-Plane = -0.167592073897D+00 -0.1675921E+00 0.10E-07 0.62E-07
Stretch-bend = -0.818906160123D+00 -0.8189045E+00 0.17E-05 0.21E-05
Electrostatic = -0.225564007510D+02 -0.2255640E+02 0.45E-06 0.20E-07
Van der Waals = 0.276672070854D+02 0.2766721E+02 0.13E-05 0.46E-07
Total Energy = 31.380 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DUPTAJ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #6 from 4 atoms ---
-- O #8 is doubly bonded to atom S #6
-- O #7 is doubly bonded to atom S #6
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 4 0
Numbers of high, medium and low quality bend parameters = 29 10 0
Numbers of high, medium and low quality torsion parameters = 36 20 0
Interactions examined: 119 of 119 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.113436788149D+03 0.1134368E+03 0.53E-05 0.47E-07
Stretch = 0.125575187020D+01 0.1255752E+01 0.22E-07 0.18E-07
Bend = 0.664071013597D+01 0.6640712E+01 0.16E-05 0.25E-06
Proper Torsion = -0.239498527051D+01 -0.2394985E+01 0.17E-06 0.70E-07
Out-of-Plane = 0.101374925860D+00 0.1013749E+00 0.17E-07 0.16E-06
Stretch-bend = 0.483912038733D+00 0.4839103E+00 0.18E-05 0.37E-05
Electrostatic = 0.908035667981D+02 0.9080357E+02 0.82E-06 0.90E-08
Van der Waals = 0.165464576505D+02 0.1654646E+02 0.36E-06 0.22E-07
Total Energy = 113.437 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[DURDID,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 5
Numbers of high, medium and low quality bend parameters = 25 0 11
Numbers of high, medium and low quality torsion parameters = 21 0 27
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.716529415854D+02 0.7165293E+02 0.10E-04 0.14E-06
Stretch = 0.903238585766D+00 0.9032386E+00 0.51E-07 0.56E-07
Bend = 0.117922801269D+02 0.1179227E+02 0.66E-05 0.56E-06
Proper Torsion = -0.326813297377D+01 -0.3268133E+01 0.49E-07 0.15E-07
Out-of-Plane = 0.303181619304D-08 0.3031816E-08 0.16E-15 0.53E-07
Stretch-bend = 0.479995435956D+00 0.4799958E+00 0.29E-06 0.61E-06
Electrostatic = 0.537781959703D+02 0.5377820E+02 0.23E-05 0.42E-07
Van der Waals = 0.796736443719D+01 0.7967364E+01 0.13E-06 0.16E-07
Total Energy = 71.653 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[DUTHIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 1
Numbers of high, medium and low quality bend parameters = 53 0 7
Numbers of high, medium and low quality torsion parameters = 54 0 30
Interactions examined: 178 of 178 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.136919555601D+03 0.1369196E+03 0.15E-04 0.11E-06
Stretch = 0.311351837448D+01 0.3113518E+01 0.10E-06 0.33E-07
Bend = 0.185093760678D+02 0.1850938E+02 0.46E-06 0.25E-07
Proper Torsion = 0.883606395664D+01 0.8836064E+01 0.38E-06 0.43E-07
Out-of-Plane = 0.284222099786D-01 0.2842221E-01 0.39E-09 0.14E-07
Stretch-bend = 0.396965836246D+00 0.3969661E+00 0.26E-06 0.66E-06
Electrostatic = 0.791100300665D+02 0.7911003E+02 0.11E-05 0.13E-07
Van der Waals = 0.269251790892D+02 0.2692518E+02 0.56E-06 0.21E-07
Total Energy = 136.920 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[DUVHUX10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 3
Numbers of high, medium and low quality bend parameters = 29 0 8
Numbers of high, medium and low quality torsion parameters = 16 0 31
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.640828712144D+02 0.6408287E+02 0.73E-06 0.11E-07
Stretch = 0.264145700503D+01 0.2641457E+01 0.16E-06 0.62E-07
Bend = 0.460542907962D+01 0.4605432E+01 0.25E-05 0.54E-06
Proper Torsion = -0.135367016339D+01 -0.1353670E+01 0.64E-06 0.47E-06
Out-of-Plane = 0.448584201268D-01 0.4485842E-01 0.17E-08 0.38E-07
Stretch-bend = 0.929479234157D+00 0.9294794E+00 0.13E-06 0.14E-06
Electrostatic = 0.306362779452D+02 0.3063628E+02 0.21E-06 0.68E-08
Van der Waals = 0.265790396936D+02 0.2657904E+02 0.11E-05 0.40E-07
Total Energy = 64.083 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[DUVXIB,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 21 0 8
Numbers of high, medium and low quality torsion parameters = 9 0 29
Interactions examined: 85 of 85 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.724652482273D+02 -0.7246526E+02 0.75E-05 0.10E-06
Stretch = 0.773080858562D+00 0.7730809E+00 0.86E-07 0.11E-06
Bend = 0.807165878967D+01 0.8071651E+01 0.83E-05 0.10E-05
Proper Torsion = 0.454141103587D+00 0.4541412E+00 0.66E-07 0.15E-06
Out-of-Plane = 0.474980163715D-08 0.4749802E-08 0.25E-15 0.52E-07
Stretch-bend = -0.680558621785D-01 -0.6805516E-01 0.70E-06 0.10E-04
Electrostatic = -0.941924490556D+02 -0.9419244E+02 0.52E-05 0.55E-07
Van der Waals = 0.124963759340D+02 0.1249638E+02 0.85E-06 0.68E-07
Total Energy = -72.465 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DUWGAD,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 1 2
Numbers of high, medium and low quality bend parameters = 34 0 8
Numbers of high, medium and low quality torsion parameters = 30 0 28
Interactions examined: 122 of 122 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.123737727359D+02 -0.1237377E+02 0.11E-06 0.93E-08
Stretch = 0.328655834099D+01 0.3286558E+01 0.19E-06 0.58E-07
Bend = 0.728809604164D+01 0.7288096E+01 0.57E-06 0.78E-07
Proper Torsion = 0.573249872911D+00 0.5732501E+00 0.24E-06 0.42E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.667865433056D+00 -0.6678659E+00 0.50E-06 0.75E-06
Electrostatic = -0.415261220844D+02 -0.4152612E+02 0.96E-06 0.23E-07
Van der Waals = 0.186723105260D+02 0.1867231E+02 0.65E-06 0.35E-07
Total Energy = -12.374 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[DUWKUB,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 3
Numbers of high, medium and low quality bend parameters = 16 0 16
Numbers of high, medium and low quality torsion parameters = 1 0 33
Interactions examined: 87 of 87 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.566843172032D+02 0.5668431E+02 0.25E-05 0.44E-07
Stretch = 0.250039016754D+01 0.2500390E+01 0.11E-06 0.46E-07
Bend = 0.887656269387D+01 0.8876564E+01 0.13E-05 0.15E-06
Proper Torsion = 0.166065540458D+02 0.1660655E+02 0.19E-05 0.12E-06
Out-of-Plane = -0.110991354595D+01 -0.1109914E+01 0.16E-06 0.14E-06
Stretch-bend = 0.502893527747D+00 0.5028931E+00 0.44E-06 0.87E-06
Electrostatic = 0.173059517381D+02 0.1730595E+02 0.33E-06 0.19E-07
Van der Waals = 0.120018785761D+02 0.1200188E+02 0.16E-06 0.14E-07
Total Energy = 56.684 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[DUWRIW,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 3 0
Numbers of high, medium and low quality bend parameters = 32 4 1
Numbers of high, medium and low quality torsion parameters = 44 3 8
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.816733506611D+02 0.8167335E+02 0.32E-05 0.39E-07
Stretch = 0.204445253914D+01 0.2044452E+01 0.59E-06 0.29E-06
Bend = 0.132232764777D+02 0.1322327E+02 0.32E-05 0.24E-06
Proper Torsion = 0.150023324040D+01 0.1500234E+01 0.29E-06 0.19E-06
Out-of-Plane = 0.493072524873D-02 0.4930725E-02 0.72E-10 0.15E-07
Stretch-bend = 0.894754900269D+00 0.8947535E+00 0.14E-05 0.15E-05
Electrostatic = 0.446589298035D+02 0.4465893E+02 0.19E-05 0.42E-07
Van der Waals = 0.193467729747D+02 0.1934677E+02 0.17E-06 0.89E-08
Total Energy = 81.673 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[DUXTIZ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 0
Numbers of high, medium and low quality bend parameters = 10 0 4
Numbers of high, medium and low quality torsion parameters = 7 0 9
Interactions examined: 41 of 41 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.972552454437D+02 0.9725524E+02 0.12E-04 0.12E-06
Stretch = 0.669854300932D+00 0.6698543E+00 0.77E-07 0.12E-06
Bend = 0.516502087066D+01 0.5165018E+01 0.33E-05 0.63E-06
Proper Torsion = 0.664041481079D+00 0.6640404E+00 0.11E-05 0.16E-05
Out-of-Plane = -0.383083651632D+00 -0.3830836E+00 0.10E-07 0.26E-07
Stretch-bend = 0.203598205193D+00 0.2035980E+00 0.21E-06 0.10E-05
Electrostatic = 0.840629434626D+02 0.8406294E+02 0.96E-06 0.11E-07
Van der Waals = 0.687287077487D+01 0.6872871E+01 0.15E-06 0.21E-07
Total Energy = 97.255 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[DUXWUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 3
Numbers of high, medium and low quality bend parameters = 34 4 12
Numbers of high, medium and low quality torsion parameters = 35 3 27
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.545684264768D+02 0.5456843E+02 0.23E-05 0.41E-07
Stretch = 0.282340541923D+01 0.2823406E+01 0.85E-07 0.30E-07
Bend = 0.786649719860D+01 0.7866498E+01 0.16E-06 0.20E-07
Proper Torsion = 0.408567554505D+01 0.4085675E+01 0.31E-06 0.75E-07
Out-of-Plane = 0.139126608156D-01 0.1391267E-01 0.39E-08 0.28E-06
Stretch-bend = -0.443498358941D+00 -0.4434989E+00 0.49E-06 0.11E-05
Electrostatic = 0.192457604434D+02 0.1924576E+02 0.48E-06 0.25E-07
Van der Waals = 0.209766735686D+02 0.2097667E+02 0.44E-06 0.21E-07
Total Energy = 54.568 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[DUXXAV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 3
Numbers of high, medium and low quality bend parameters = 33 6 13
Numbers of high, medium and low quality torsion parameters = 35 4 31
Interactions examined: 153 of 153 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.766442693370D+02 0.7664427E+02 0.25E-05 0.33E-07
Stretch = 0.252112502224D+01 0.2521125E+01 0.42E-06 0.17E-06
Bend = 0.346568287924D+01 0.3465685E+01 0.18E-05 0.51E-06
Proper Torsion = 0.842738850752D+01 0.8427390E+01 0.16E-05 0.19E-06
Out-of-Plane = 0.886134269400D-02 0.8861342E-02 0.12E-08 0.13E-06
Stretch-bend = 0.263079806026D+00 0.2630797E+00 0.10E-06 0.39E-06
Electrostatic = 0.426406509150D+02 0.4264065E+02 0.30E-05 0.71E-07
Van der Waals = 0.193174808643D+02 0.1931748E+02 0.78E-06 0.40E-07
Total Energy = 76.644 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[DUYNOA,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 38 0 2
Numbers of high, medium and low quality bend parameters = 68 0 11
Numbers of high, medium and low quality torsion parameters = 102 0 26
Interactions examined: 247 of 247 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.661756444535D+02 0.6617564E+02 0.53E-06 0.80E-08
Stretch = 0.743466488086D+01 0.7434664E+01 0.63E-06 0.85E-07
Bend = 0.798205737584D+01 0.7982056E+01 0.12E-05 0.15E-06
Proper Torsion = -0.146232619607D+02 -0.1462326E+02 0.44E-06 0.30E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.243952002317D+01 0.2439521E+01 0.11E-05 0.43E-06
Electrostatic = 0.182006221871D+02 0.1820062E+02 0.37E-06 0.20E-07
Van der Waals = 0.447420419473D+02 0.4474204E+02 0.32E-05 0.72E-07
Total Energy = 66.176 kcal/mol
Read 47 atoms. Structure name, if any, appears on next line:
[DUYPES,47,47,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 47 0 1
Numbers of high, medium and low quality bend parameters = 72 0 7
Numbers of high, medium and low quality torsion parameters = 72 0 28
Interactions examined: 227 of 227 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.305199513784D+02 0.3051995E+02 0.24E-05 0.79E-07
Stretch = 0.516722555109D+01 0.5167227E+01 0.12E-05 0.24E-06
Bend = 0.103517323143D+02 0.1035174E+02 0.47E-05 0.45E-06
Proper Torsion = 0.191061002216D+02 0.1910610E+02 0.40E-05 0.21E-06
Out-of-Plane = 0.188595425062D+00 0.1885954E+00 0.40E-08 0.21E-07
Stretch-bend = 0.787647664587D+00 0.7876480E+00 0.30E-06 0.38E-06
Electrostatic = -0.583858999390D+02 -0.5838590E+02 0.13E-05 0.23E-07
Van der Waals = 0.533045501408D+02 0.5330455E+02 0.30E-07 0.56E-09
Total Energy = 30.520 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[DUYRAQ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 4 3
Numbers of high, medium and low quality bend parameters = 43 4 19
Numbers of high, medium and low quality torsion parameters = 36 0 54
Interactions examined: 191 of 191 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.650390197610D+02 0.6503902E+02 0.46E-05 0.71E-07
Stretch = 0.316714984786D+01 0.3167149E+01 0.78E-06 0.25E-06
Bend = 0.904659056572D+01 0.9046594E+01 0.31E-05 0.34E-06
Proper Torsion = 0.952679282674D+01 0.9526792E+01 0.13E-05 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.107848742836D+01 0.1078488E+01 0.80E-06 0.74E-06
Electrostatic = 0.227230851349D+02 0.2272309E+02 0.16E-05 0.72E-07
Van der Waals = 0.194969139574D+02 0.1949691E+02 0.48E-07 0.24E-08
Total Energy = 65.039 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FACMIF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 2
Numbers of high, medium and low quality bend parameters = 40 2 13
Numbers of high, medium and low quality torsion parameters = 40 0 45
Interactions examined: 169 of 169 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.765225366810D+02 0.7652254E+02 0.71E-05 0.93E-07
Stretch = 0.625669658516D+01 0.6256696E+01 0.84E-06 0.13E-06
Bend = 0.322820724908D+02 0.3228207E+02 0.23E-05 0.72E-07
Proper Torsion = -0.712408212283D+00 -0.7124087E+00 0.51E-06 0.71E-06
Out-of-Plane = 0.500636610280D-01 0.5006366E-01 0.12E-08 0.24E-07
Stretch-bend = -0.726354664163D+01 -0.7263546E+01 0.11E-05 0.16E-06
Electrostatic = 0.292807730666D+02 0.2928077E+02 0.96E-07 0.33E-08
Van der Waals = 0.166288857313D+02 0.1662889E+02 0.46E-06 0.28E-07
Total Energy = 76.523 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FACREG,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 3 0
Numbers of high, medium and low quality bend parameters = 31 4 2
Numbers of high, medium and low quality torsion parameters = 47 2 8
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.113768245684D+03 0.1137682E+03 0.11E-04 0.10E-06
Stretch = 0.158835458944D+01 0.1588355E+01 0.12E-06 0.74E-07
Bend = 0.596763536205D+01 0.5967634E+01 0.12E-05 0.19E-06
Proper Torsion = 0.135827445151D+02 0.1358274E+02 0.87E-06 0.64E-07
Out-of-Plane = 0.829842282210D-01 0.8298424E-01 0.11E-07 0.13E-06
Stretch-bend = 0.463211333640D+00 0.4632122E+00 0.89E-06 0.19E-05
Electrostatic = 0.830571654770D+02 0.8305716E+02 0.61E-05 0.73E-07
Van der Waals = 0.902615017878D+01 0.9026150E+01 0.43E-06 0.48E-07
Total Energy = 113.768 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FACYAJ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 1 1
Numbers of high, medium and low quality bend parameters = 31 0 3
Numbers of high, medium and low quality torsion parameters = 15 0 31
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.411154356055D+02 0.4111544E+02 0.95E-06 0.23E-07
Stretch = 0.208481340949D+01 0.2084813E+01 0.53E-07 0.25E-07
Bend = 0.141330149998D+02 0.1413302E+02 0.16E-05 0.11E-06
Proper Torsion = 0.122366058685D+01 0.1223661E+01 0.14E-08 0.12E-08
Out-of-Plane = 0.124240529267D-08 0.1242406E-08 0.11E-15 0.87E-07
Stretch-bend = -0.109605522548D+01 -0.1096054E+01 0.91E-06 0.83E-06
Electrostatic = 0.949600914927D+01 0.9496010E+01 0.28E-06 0.29E-07
Van der Waals = 0.152739926844D+02 0.1527399E+02 0.11E-05 0.72E-07
Total Energy = 41.115 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[FADMIG,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 1
Numbers of high, medium and low quality bend parameters = 22 0 5
Numbers of high, medium and low quality torsion parameters = 28 0 12
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.589338193291D+02 0.5893382E+02 0.43E-05 0.73E-07
Stretch = 0.199526547997D+01 0.1995266E+01 0.39E-08 0.19E-08
Bend = 0.121519279387D+02 0.1215193E+02 0.19E-05 0.16E-06
Proper Torsion = 0.112468177783D+02 0.1124682E+02 0.19E-06 0.17E-07
Out-of-Plane = -0.244609459232D+01 -0.2446095E+01 0.79E-07 0.32E-07
Stretch-bend = -0.627431598238D+00 -0.6274316E+00 0.27E-07 0.43E-07
Electrostatic = 0.239623870880D+02 0.2396239E+02 0.30E-08 0.13E-09
Van der Waals = 0.126509472347D+02 0.1265095E+02 0.62E-06 0.49E-07
Total Energy = 58.934 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FADVEL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #5 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #7 is doubly bonded to atom S #2
-- O #8 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #3 from 4 atoms ---
-- O #9 is doubly bonded to atom S #3
-- O #10 is doubly bonded to atom S #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 12 1
Numbers of high, medium and low quality bend parameters = 9 27 4
Numbers of high, medium and low quality torsion parameters = 0 27 17
Interactions examined: 106 of 106 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.106772900705D+03 -0.1067729E+03 0.49E-05 0.46E-07
Stretch = 0.181967700792D+01 0.1819677E+01 0.13E-07 0.69E-08
Bend = 0.571550056002D+01 0.5715499E+01 0.12E-05 0.20E-06
Proper Torsion = 0.578616241801D+01 0.5786163E+01 0.42E-07 0.72E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.169414236112D+01 -0.1694142E+01 0.10E-06 0.59E-07
Electrostatic = -0.124348496168D+03 -0.1243485E+03 0.69E-06 0.55E-08
Van der Waals = 0.594839783843D+01 0.5948398E+01 0.20E-06 0.34E-07
Total Energy = -106.773 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FADVUB,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- N #3 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 5 0
Numbers of high, medium and low quality bend parameters = 26 12 2
Numbers of high, medium and low quality torsion parameters = 24 18 12
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.325454968189D+02 -0.3254550E+02 0.49E-05 0.15E-06
Stretch = 0.193980469247D+01 0.1939805E+01 0.10E-06 0.52E-07
Bend = 0.756103543083D+01 0.7561033E+01 0.31E-05 0.41E-06
Proper Torsion = 0.308595178991D+01 0.3085953E+01 0.49E-06 0.16E-06
Out-of-Plane = 0.180461938358D+00 0.1804620E+00 0.48E-08 0.27E-07
Stretch-bend = -0.436128267896D+00 -0.4361282E+00 0.69E-07 0.16E-06
Electrostatic = -0.584130765517D+02 -0.5841308E+02 0.21E-05 0.35E-07
Van der Waals = 0.135364541491D+02 0.1353645E+02 0.52E-07 0.38E-08
Total Energy = -32.546 kcal/mol
Read 41 atoms. Structure name, if any, appears on next line:
[FAGBUK,41,41,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #22 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 2 2
Numbers of high, medium and low quality bend parameters = 58 1 13
Numbers of high, medium and low quality torsion parameters = 32 0 44
Interactions examined: 188 of 188 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.187300654647D+03 0.1873007E+03 0.45E-05 0.24E-07
Stretch = 0.297393326736D+02 0.2973933E+02 0.14E-05 0.48E-07
Bend = 0.118629151524D+02 0.1186291E+02 0.58E-05 0.49E-06
Proper Torsion = 0.870493189688D+01 0.8704929E+01 0.25E-05 0.29E-06
Out-of-Plane = 0.534922192174D+00 0.5349222E+00 0.96E-08 0.18E-07
Stretch-bend = -0.656515268148D+01 -0.6565148E+01 0.53E-05 0.80E-06
Electrostatic = 0.102376586344D+03 0.1023766E+03 0.71E-05 0.69E-07
Van der Waals = 0.406471190694D+02 0.4064712E+02 0.15E-05 0.36E-07
Total Energy = 187.301 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FAGCOF,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 5 2
Numbers of high, medium and low quality bend parameters = 27 11 10
Numbers of high, medium and low quality torsion parameters = 26 13 31
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.875723735417D+02 -0.8757238E+02 0.11E-05 0.13E-07
Stretch = 0.394812896378D+01 0.3948129E+01 0.25E-07 0.64E-08
Bend = 0.767602673715D+01 0.7676023E+01 0.37E-05 0.49E-06
Proper Torsion = 0.394746918959D+01 0.3947469E+01 0.67E-06 0.17E-06
Out-of-Plane = 0.629030421617D-02 0.6290304E-02 0.26E-09 0.41E-07
Stretch-bend = -0.297235793143D+01 -0.2972356E+01 0.26E-05 0.86E-06
Electrostatic = -0.115676679449D+03 -0.1156767E+03 0.21E-05 0.18E-07
Van der Waals = 0.154987486437D+02 0.1549875E+02 0.82E-06 0.53E-07
Total Energy = -87.572 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[FAGLII,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 1 2
Numbers of high, medium and low quality bend parameters = 18 0 5
Numbers of high, medium and low quality torsion parameters = 23 0 9
Interactions examined: 70 of 70 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.219981340261D+02 0.2199814E+02 0.25E-05 0.11E-06
Stretch = 0.150003306195D+01 0.1500033E+01 0.78E-07 0.52E-07
Bend = 0.714330309853D+01 0.7143307E+01 0.36E-05 0.51E-06
Proper Torsion = 0.123128995599D+01 0.1231290E+01 0.92E-07 0.75E-07
Out-of-Plane = 0.225568925037D-03 0.2255689E-03 0.73E-11 0.32E-07
Stretch-bend = -0.694312822438D+00 -0.6943135E+00 0.64E-06 0.93E-06
Electrostatic = 0.604145151906D+00 0.6041452E+00 0.17E-07 0.29E-07
Van der Waals = 0.122134500112D+02 0.1221345E+02 0.53E-06 0.44E-07
Total Energy = 21.998 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[FAGVEO,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 8 0 4
Numbers of high, medium and low quality torsion parameters = 4 0 12
Interactions examined: 36 of 36 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.901971171609D+02 0.9019711E+02 0.41E-05 0.46E-07
Stretch = 0.476613485381D+01 0.4766135E+01 0.11E-06 0.24E-07
Bend = 0.455447687902D+02 0.4554477E+02 0.33E-05 0.73E-07
Proper Torsion = -0.267999917496D+00 -0.2679999E+00 0.23E-09 0.85E-09
Out-of-Plane = 0.144308921128D-07 0.1443089E-07 0.76E-16 0.53E-08
Stretch-bend = -0.109621465586D+02 -0.1096215E+02 0.20E-06 0.18E-07
Electrostatic = 0.512397505194D+02 0.5123975E+02 0.61E-06 0.12E-07
Van der Waals = -0.123390540878D+00 -0.1233905E+00 0.40E-09 0.32E-08
Total Energy = 90.197 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAGZOC,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 2
Numbers of high, medium and low quality bend parameters = 8 2 8
Numbers of high, medium and low quality torsion parameters = 4 0 20
Interactions examined: 54 of 54 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.214308496411D+03 0.2143085E+03 0.95E-05 0.44E-07
Stretch = 0.536900010123D+01 0.5369000E+01 0.33E-06 0.62E-07
Bend = 0.631254729677D+01 0.6312547E+01 0.57E-06 0.90E-07
Proper Torsion = 0.895751632486D+01 0.8957516E+01 0.16E-05 0.17E-06
Out-of-Plane = 0.421937334833D-01 0.4219373E-01 0.41E-08 0.96E-07
Stretch-bend = -0.193302219973D+00 -0.1933038E+00 0.15E-05 0.79E-05
Electrostatic = 0.174710500813D+03 0.1747105E+03 0.58E-05 0.33E-07
Van der Waals = 0.191100403617D+02 0.1911004E+02 0.30E-06 0.16E-07
Total Energy = 214.309 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FAHPUZ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 4 has 4 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 6 0
Numbers of high, medium and low quality bend parameters = 42 13 5
Numbers of high, medium and low quality torsion parameters = 56 18 27
Interactions examined: 193 of 193 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.476907956366D+02 -0.4769080E+02 0.79E-05 0.17E-06
Stretch = 0.388180029950D+01 0.3881800E+01 0.36E-06 0.94E-07
Bend = 0.127011083704D+02 0.1270111E+02 0.42E-05 0.33E-06
Proper Torsion = 0.606264927595D+01 0.6062644E+01 0.53E-05 0.87E-06
Out-of-Plane = 0.696385399197D-01 0.6963854E-01 0.45E-08 0.65E-07
Stretch-bend = -0.115240146686D+01 -0.1152401E+01 0.38E-06 0.33E-06
Electrostatic = -0.101599051297D+03 -0.1015991E+03 0.65E-05 0.64E-07
Van der Waals = 0.323454606418D+02 0.3234546E+02 0.17E-05 0.51E-07
Total Energy = -47.691 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FAHSUC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 5
Numbers of high, medium and low quality bend parameters = 28 0 18
Numbers of high, medium and low quality torsion parameters = 15 0 43
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.583521050904D+02 -0.5835210E+02 0.47E-05 0.81E-07
Stretch = 0.204595275176D+01 0.2045953E+01 0.19E-06 0.94E-07
Bend = 0.281371300536D+02 0.2813713E+02 0.31E-05 0.11E-06
Proper Torsion = 0.404279765105D+01 0.4042797E+01 0.10E-05 0.26E-06
Out-of-Plane = -0.800476806969D+00 -0.8004768E+00 0.17E-07 0.22E-07
Stretch-bend = -0.208404757739D+01 -0.2084046E+01 0.15E-05 0.70E-06
Electrostatic = -0.112204101266D+03 -0.1122041E+03 0.30E-06 0.26E-08
Van der Waals = 0.225106401038D+02 0.2251064E+02 0.91E-06 0.41E-07
Total Energy = -58.352 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FAHYUI,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 4
Numbers of high, medium and low quality bend parameters = 27 0 10
Numbers of high, medium and low quality torsion parameters = 24 0 19
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.654336911371D+02 0.6543370E+02 0.94E-05 0.14E-06
Stretch = 0.156520154122D+01 0.1565201E+01 0.14E-06 0.89E-07
Bend = 0.104435817113D+02 0.1044359E+02 0.56E-05 0.54E-06
Proper Torsion = 0.115977799705D+02 0.1159778E+02 0.17E-05 0.14E-06
Out-of-Plane = 0.201114780978D-01 0.2011148E-01 0.11E-08 0.54E-07
Stretch-bend = 0.352374500945D+00 0.3523752E+00 0.68E-06 0.19E-05
Electrostatic = 0.185078761050D+02 0.1850788E+02 0.66E-06 0.36E-07
Van der Waals = 0.229467658300D+02 0.2294677E+02 0.70E-07 0.30E-08
Total Energy = 65.434 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FAHZET,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #5 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 6 0
Numbers of high, medium and low quality bend parameters = 30 9 4
Numbers of high, medium and low quality torsion parameters = 34 6 17
Interactions examined: 126 of 126 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.142344742740D+03 -0.1423448E+03 0.92E-06 0.65E-08
Stretch = 0.361811060601D+01 0.3618110E+01 0.19E-06 0.52E-07
Bend = 0.481903789392D+01 0.4819041E+01 0.29E-05 0.60E-06
Proper Torsion = 0.890926847447D+01 0.8909266E+01 0.20E-05 0.22E-06
Out-of-Plane = 0.160191014706D-01 0.1601910E-01 0.11E-08 0.72E-07
Stretch-bend = 0.310043410998D+00 0.3100412E+00 0.22E-05 0.70E-05
Electrostatic = -0.183371644911D+03 -0.1833717E+03 0.18E-05 0.10E-07
Van der Waals = 0.233544226837D+02 0.2335442E+02 0.11E-05 0.46E-07
Total Energy = -142.345 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FAJWIW,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 18 0 10
Numbers of high, medium and low quality torsion parameters = 8 0 18
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.217770637981D+03 -0.2177706E+03 0.81E-05 0.37E-07
Stretch = 0.809093698979D+00 0.8090938E+00 0.74E-07 0.92E-07
Bend = 0.796584490254D+01 0.7965844E+01 0.12E-05 0.15E-06
Proper Torsion = 0.266643759151D+01 0.2666437E+01 0.20E-06 0.77E-07
Out-of-Plane = 0.632484236135D-08 0.6324842E-08 0.66E-16 0.10E-07
Stretch-bend = -0.301488550472D+00 -0.3014883E+00 0.24E-06 0.80E-06
Electrostatic = -0.246310262749D+03 -0.2463103E+03 0.58E-05 0.24E-07
Van der Waals = 0.173997371190D+02 0.1739974E+02 0.71E-06 0.41E-07
Total Energy = -217.771 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FAMHAC,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- S #1 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 2
Numbers of high, medium and low quality bend parameters = 41 1 10
Numbers of high, medium and low quality torsion parameters = 40 1 28
Interactions examined: 150 of 150 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.204485700278D+02 -0.2044857E+02 0.17E-05 0.82E-07
Stretch = 0.174880595933D+01 0.1748806E+01 0.79E-07 0.45E-07
Bend = 0.814769320851D+01 0.8147694E+01 0.43E-06 0.52E-07
Proper Torsion = 0.108084514674D+01 0.1080845E+01 0.29E-07 0.27E-07
Out-of-Plane = 0.556760379236D-03 0.5567605E-03 0.30E-10 0.54E-07
Stretch-bend = -0.382551204120D+00 -0.3825509E+00 0.28E-06 0.73E-06
Electrostatic = -0.490287529837D+02 -0.4902876E+02 0.16E-05 0.33E-07
Van der Waals = 0.179848330851D+02 0.1798483E+02 0.32E-06 0.18E-07
Total Energy = -20.449 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAMYUN,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 1
Numbers of high, medium and low quality bend parameters = 19 0 2
Numbers of high, medium and low quality torsion parameters = 20 0 9
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.218854777880D+02 -0.2188548E+02 0.26E-05 0.12E-06
Stretch = 0.100571981844D+00 0.1005720E+00 0.72E-09 0.71E-08
Bend = 0.286914902786D+01 0.2869150E+01 0.66E-06 0.23E-06
Proper Torsion = 0.134730479687D+01 0.1347305E+01 0.95E-07 0.71E-07
Out-of-Plane = 0.203797418242D-08 0.2037974E-08 0.51E-16 0.25E-07
Stretch-bend = -0.156638507661D+00 -0.1566385E+00 0.19E-07 0.12E-06
Electrostatic = -0.280247451129D+02 -0.2802474E+02 0.11E-05 0.39E-07
Van der Waals = 0.197888002388D+01 0.1978880E+01 0.21E-06 0.11E-06
Total Energy = -21.885 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[FAPLUD,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #8 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 2 2
Numbers of high, medium and low quality bend parameters = 11 0 10
Numbers of high, medium and low quality torsion parameters = 10 0 18
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.389239884735D+03 -0.3892399E+03 0.17E-04 0.43E-07
Stretch = 0.254910290334D+01 0.2549103E+01 0.12E-06 0.46E-07
Bend = 0.710018741412D+01 0.7100187E+01 0.11E-06 0.16E-07
Proper Torsion = 0.660526549988D+01 0.6605266E+01 0.12E-06 0.18E-07
Out-of-Plane = -0.151956186452D+01 -0.1519562E+01 0.14E-06 0.93E-07
Stretch-bend = 0.425302312556D+00 0.4253022E+00 0.75E-07 0.18E-06
Electrostatic = -0.409007629707D+03 -0.4090076E+03 0.31E-06 0.76E-09
Van der Waals = 0.460744870669D+01 0.4607449E+01 0.13E-06 0.28E-07
Total Energy = -389.240 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FARMAM,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 26 0 18
Numbers of high, medium and low quality torsion parameters = 18 0 50
Interactions examined: 139 of 139 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.153288610855D+02 0.1532886E+02 0.15E-06 0.99E-08
Stretch = 0.359684628480D+01 0.3596847E+01 0.30E-06 0.82E-07
Bend = 0.884701332604D+01 0.8847013E+01 0.15E-06 0.17E-07
Proper Torsion = 0.112999989916D+01 0.1130000E+01 0.23E-07 0.20E-07
Out-of-Plane = 0.329675497869D-08 0.3296755E-08 0.11E-15 0.33E-07
Stretch-bend = -0.137266169609D+01 -0.1372662E+01 0.11E-06 0.77E-07
Electrostatic = -0.204502339785D+02 -0.2045024E+02 0.52E-06 0.25E-07
Van der Waals = 0.235778972468D+02 0.2357790E+02 0.11E-05 0.48E-07
Total Energy = 15.329 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FARSOG,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 4 8
Numbers of high, medium and low quality bend parameters = 8 0 26
Numbers of high, medium and low quality torsion parameters = 0 0 44
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.397420360190D+02 -0.3974204E+02 0.11E-05 0.28E-07
Stretch = 0.634446255142D+01 0.6344463E+01 0.80E-06 0.13E-06
Bend = 0.892408377353D+01 0.8924082E+01 0.20E-05 0.22E-06
Proper Torsion = 0.490543530423D+01 0.4905435E+01 0.12E-05 0.24E-06
Out-of-Plane = 0.663719232823D-01 0.6637193E-01 0.56E-08 0.84E-07
Stretch-bend = -0.277809113641D+01 -0.2778090E+01 0.66E-06 0.24E-06
Electrostatic = -0.848456037671D+02 -0.8484560E+02 0.18E-06 0.21E-08
Van der Waals = 0.276413053321D+02 0.2764131E+02 0.13E-05 0.48E-07
Total Energy = -39.742 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FARWEA,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 1
Numbers of high, medium and low quality bend parameters = 10 1 5
Numbers of high, medium and low quality torsion parameters = 2 0 12
Interactions examined: 41 of 41 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.610192506252D+02 -0.6101925E+02 0.55E-05 0.90E-07
Stretch = 0.427462780816D+00 0.4274628E+00 0.24E-07 0.57E-07
Bend = 0.806972177587D+01 0.8069722E+01 0.40E-06 0.50E-07
Proper Torsion = 0.875273482919D+01 0.8752735E+01 0.31E-06 0.35E-07
Out-of-Plane = -0.103311784862D+01 -0.1033118E+01 0.77E-07 0.75E-07
Stretch-bend = -0.217629773000D+00 -0.2176292E+00 0.55E-06 0.25E-05
Electrostatic = -0.880432187297D+02 -0.8804322E+02 0.18E-05 0.20E-07
Van der Waals = 0.110247963403D+02 0.1102480E+02 0.15E-06 0.13E-07
Total Energy = -61.019 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[FASGUB,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 3
Numbers of high, medium and low quality bend parameters = 8 0 11
Numbers of high, medium and low quality torsion parameters = 4 0 16
Interactions examined: 53 of 53 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.813685253056D+02 0.8136852E+02 0.27E-05 0.33E-07
Stretch = 0.120130007853D+01 0.1201300E+01 0.17E-06 0.14E-06
Bend = 0.704054318683D+01 0.7040540E+01 0.34E-05 0.49E-06
Proper Torsion = 0.999356724453D+01 0.9993567E+01 0.73E-06 0.73E-07
Out-of-Plane = -0.899281850126D+00 -0.8992818E+00 0.50E-07 0.56E-07
Stretch-bend = 0.238646669368D+00 0.2386465E+00 0.18E-06 0.74E-06
Electrostatic = 0.535675223712D+02 0.5356752E+02 0.22E-05 0.42E-07
Van der Waals = 0.102262276052D+02 0.1022623E+02 0.16E-06 0.15E-07
Total Energy = 81.369 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[FASJIS,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 8 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 3 7
Numbers of high, medium and low quality bend parameters = 43 0 27
Numbers of high, medium and low quality torsion parameters = 30 0 61
Interactions examined: 201 of 201 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.416555623705D+02 0.4165556E+02 0.28E-05 0.68E-07
Stretch = 0.546443425696D+01 0.5464434E+01 0.11E-06 0.20E-07
Bend = 0.122842458875D+02 0.1228425E+02 0.25E-05 0.20E-06
Proper Torsion = 0.397196869994D+01 0.3971968E+01 0.10E-05 0.25E-06
Out-of-Plane = 0.390461360898D-02 0.3904614E-02 0.76E-09 0.19E-06
Stretch-bend = 0.154247299743D+01 0.1542472E+01 0.14E-05 0.88E-06
Electrostatic = -0.895884061592D+01 -0.8958840E+01 0.25E-06 0.27E-07
Van der Waals = 0.273473765311D+02 0.2734738E+02 0.66E-06 0.24E-07
Total Energy = 41.656 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[FATLIV,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 1 7
Numbers of high, medium and low quality bend parameters = 40 0 27
Numbers of high, medium and low quality torsion parameters = 32 0 59
Interactions examined: 195 of 195 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.563549150291D+02 -0.5635491E+02 0.32E-05 0.57E-07
Stretch = 0.216699599562D+01 0.2166996E+01 0.66E-08 0.30E-08
Bend = 0.110910589976D+02 0.1109105E+02 0.41E-05 0.37E-06
Proper Torsion = 0.125050679936D+02 0.1250507E+02 0.27E-05 0.22E-06
Out-of-Plane = -0.202717806631D+00 -0.2027178E+00 0.26E-07 0.13E-06
Stretch-bend = 0.405368126463D+00 0.4053684E+00 0.29E-06 0.72E-06
Electrostatic = -0.107388706099D+03 -0.1073887E+03 0.39E-05 0.37E-07
Van der Waals = 0.250680177631D+02 0.2506802E+02 0.17E-05 0.68E-07
Total Energy = -56.355 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[FAXFUF10,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 3
Numbers of high, medium and low quality bend parameters = 14 0 11
Numbers of high, medium and low quality torsion parameters = 6 0 30
Interactions examined: 77 of 77 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.104904340869D+03 -0.1049043E+03 0.18E-05 0.17E-07
Stretch = 0.630603501077D+00 0.6306035E+00 0.88E-08 0.14E-07
Bend = 0.577507507979D+01 0.5775071E+01 0.49E-05 0.85E-06
Proper Torsion = -0.214799998496D+01 -0.2148000E+01 0.17E-07 0.79E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.186272015040D+00 0.1862725E+00 0.53E-06 0.29E-05
Electrostatic = -0.117016687675D+03 -0.1170167E+03 0.98E-05 0.84E-07
Van der Waals = 0.766839619533D+01 0.7668396E+01 0.68E-06 0.88E-07
Total Energy = -104.904 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FAXVAB,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 8 0
Numbers of high, medium and low quality bend parameters = 20 18 1
Numbers of high, medium and low quality torsion parameters = 22 23 9
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.172356499701D+03 -0.1723565E+03 0.86E-05 0.50E-07
Stretch = 0.245252064760D+01 0.2452521E+01 0.20E-06 0.81E-07
Bend = 0.474314136223D+01 0.4743140E+01 0.16E-05 0.34E-06
Proper Torsion = 0.142949218181D+02 0.1429492E+02 0.19E-05 0.13E-06
Out-of-Plane = 0.126461198465D+00 0.1264612E+00 0.20E-07 0.16E-06
Stretch-bend = 0.612006733666D+00 0.6120065E+00 0.25E-06 0.41E-06
Electrostatic = -0.218721082428D+03 -0.2187211E+03 0.22E-05 0.99E-08
Van der Waals = 0.241355309666D+02 0.2413553E+02 0.49E-06 0.20E-07
Total Energy = -172.356 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FAXVEF,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 3
Numbers of high, medium and low quality bend parameters = 32 0 10
Numbers of high, medium and low quality torsion parameters = 36 0 21
Interactions examined: 123 of 123 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.425188515443D+02 0.4251885E+02 0.31E-05 0.73E-07
Stretch = 0.181999618793D+01 0.1819996E+01 0.50E-07 0.27E-07
Bend = 0.213270032403D+01 0.2132700E+01 0.36E-06 0.17E-06
Proper Torsion = -0.729382543790D+01 -0.7293825E+01 0.29E-06 0.40E-07
Out-of-Plane = 0.351649060087D-02 0.3516491E-02 0.30E-10 0.84E-08
Stretch-bend = 0.548213373538D+00 0.5482132E+00 0.13E-06 0.24E-06
Electrostatic = 0.262648205327D+02 0.2626482E+02 0.23E-05 0.89E-07
Van der Waals = 0.190434300734D+02 0.1904343E+02 0.25E-06 0.13E-07
Total Energy = 42.519 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FAXVIJ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 2 3
Numbers of high, medium and low quality bend parameters = 29 1 16
Numbers of high, medium and low quality torsion parameters = 15 0 51
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.677231856783D+02 0.6772319E+02 0.46E-05 0.68E-07
Stretch = 0.417450126868D+01 0.4174502E+01 0.63E-06 0.15E-06
Bend = 0.611042343218D+01 0.6110426E+01 0.25E-05 0.41E-06
Proper Torsion = 0.663946319552D+01 0.6639463E+01 0.72E-06 0.11E-06
Out-of-Plane = 0.123848715498D-01 0.1238487E-01 0.53E-09 0.43E-07
Stretch-bend = -0.822345470549D+00 -0.8223467E+00 0.13E-05 0.16E-05
Electrostatic = 0.222164455517D+02 0.2221644E+02 0.15E-05 0.69E-07
Van der Waals = 0.293923128292D+02 0.2939231E+02 0.17E-06 0.59E-08
Total Energy = 67.723 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAZBAJ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 3 3
Numbers of high, medium and low quality bend parameters = 6 1 8
Numbers of high, medium and low quality torsion parameters = 0 0 9
Interactions examined: 35 of 35 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.131475422627D+02 0.1314754E+02 0.69E-05 0.53E-06
Stretch = 0.358384641477D+01 0.3583846E+01 0.84E-07 0.23E-07
Bend = 0.112319827123D+02 0.1123197E+02 0.81E-05 0.72E-06
Proper Torsion = 0.122396213290D-02 0.1223958E-02 0.46E-08 0.38E-05
Out-of-Plane = 0.403002007172D-09 0.4030020E-09 0.13E-16 0.33E-07
Stretch-bend = -0.325459688743D+01 -0.3254596E+01 0.14E-05 0.42E-06
Electrostatic = -0.108070312271D+02 -0.1080703E+02 0.55E-06 0.51E-07
Van der Waals = 0.123921172875D+02 0.1239212E+02 0.74E-06 0.60E-07
Total Energy = 13.148 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FAZKUM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 1 8 2
Numbers of high, medium and low quality bend parameters = 0 2 16
Numbers of high, medium and low quality torsion parameters = 0 0 16
Interactions examined: 45 of 45 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.358359642390D+02 0.3583597E+02 0.36E-07 0.10E-08
Stretch = 0.466872293023D+01 0.4668723E+01 0.18E-06 0.38E-07
Bend = 0.124988027390D+02 0.1249881E+02 0.23E-05 0.18E-06
Proper Torsion = 0.141859857195D-10 0.0000000E+00 0.14E-10 2.0
Out-of-Plane = 0.321773698536D-11 0.3217737E-11 0.72E-19 0.22E-07
Stretch-bend = -0.347463021263D+01 -0.3474632E+01 0.21E-05 0.59E-06
Electrostatic = 0.137409157651D+02 0.1374092E+02 0.47E-06 0.34E-07
Van der Waals = 0.840215301727D+01 0.8402153E+01 0.21E-08 0.25E-09
Total Energy = 35.836 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FBATNB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 6 4
Numbers of high, medium and low quality bend parameters = 34 3 17
Numbers of high, medium and low quality torsion parameters = 32 0 41
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.112609487415D+03 0.1126095E+03 0.56E-05 0.50E-07
Stretch = 0.486268481491D+01 0.4862684E+01 0.10E-05 0.21E-06
Bend = 0.152610759189D+02 0.1526107E+02 0.47E-05 0.31E-06
Proper Torsion = 0.246307870187D+02 0.2463079E+02 0.12E-06 0.50E-08
Out-of-Plane = -0.408671566405D+00 -0.4086716E+00 0.38E-07 0.94E-07
Stretch-bend = 0.231257807861D+01 0.2312579E+01 0.11E-05 0.47E-06
Electrostatic = 0.268278328538D+02 0.2682783E+02 0.16E-05 0.59E-07
Van der Waals = 0.391232002966D+02 0.3912320E+02 0.83E-06 0.21E-07
Total Energy = 112.609 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FECXEQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 1
Numbers of high, medium and low quality bend parameters = 33 0 7
Numbers of high, medium and low quality torsion parameters = 22 0 24
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.897355485987D+02 0.8973555E+02 0.13E-05 0.15E-07
Stretch = 0.205659837223D+01 0.2056598E+01 0.53E-07 0.26E-07
Bend = 0.997005791390D+01 0.9970057E+01 0.14E-05 0.14E-06
Proper Torsion = 0.955769457979D+01 0.9557693E+01 0.11E-05 0.11E-06
Out-of-Plane = -0.873468485432D-01 -0.8734687E-01 0.18E-07 0.21E-06
Stretch-bend = 0.719592989962D+00 0.7195932E+00 0.18E-06 0.25E-06
Electrostatic = 0.469526408579D+02 0.4695264E+02 0.41E-05 0.88E-07
Van der Waals = 0.205663107335D+02 0.2056631E+02 0.15E-06 0.72E-08
Total Energy = 89.736 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FEGSEP,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 0
Numbers of high, medium and low quality bend parameters = 21 10 1
Numbers of high, medium and low quality torsion parameters = 24 10 15
Interactions examined: 99 of 99 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.825208290095D+02 -0.8252082E+02 0.84E-05 0.10E-06
Stretch = 0.112602396265D+01 0.1126024E+01 0.45E-07 0.40E-07
Bend = 0.129827084617D+02 0.1298271E+02 0.24E-05 0.18E-06
Proper Torsion = -0.214260507358D+02 -0.2142605E+02 0.55E-06 0.26E-07
Out-of-Plane = -0.870043516227D+00 -0.8700436E+00 0.60E-07 0.68E-07
Stretch-bend = -0.986325468455D+00 -0.9863244E+00 0.10E-05 0.11E-05
Electrostatic = -0.739926458133D+02 -0.7399265E+02 0.55E-06 0.74E-08
Van der Waals = 0.645504099936D+00 0.6455040E+00 0.10E-06 0.16E-06
Total Energy = -82.521 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[FEHDAX,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 3
Numbers of high, medium and low quality bend parameters = 11 0 13
Numbers of high, medium and low quality torsion parameters = 2 0 30
Interactions examined: 70 of 70 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.176529497600D+02 -0.1765295E+02 0.24E-05 0.14E-06
Stretch = 0.307692011138D+01 0.3076921E+01 0.40E-06 0.13E-06
Bend = 0.131569571767D+02 0.1315695E+02 0.81E-05 0.62E-06
Proper Torsion = 0.462946002138D+01 0.4629460E+01 0.64E-06 0.14E-06
Out-of-Plane = -0.218648837960D+00 -0.2186488E+00 0.19E-08 0.89E-08
Stretch-bend = -0.281307197867D+01 -0.2813070E+01 0.17E-05 0.60E-06
Electrostatic = -0.373587332827D+02 -0.3735873E+02 0.85E-06 0.23E-07
Van der Waals = 0.187416702990D+01 0.1874167E+01 0.55E-07 0.29E-07
Total Energy = -17.653 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FEJJEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 28 0 15
Numbers of high, medium and low quality torsion parameters = 31 0 28
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.365242857114D+01 0.3652431E+01 0.27E-05 0.73E-06
Stretch = 0.206784871667D+01 0.2067849E+01 0.34E-07 0.17E-07
Bend = 0.315669463857D+01 0.3156696E+01 0.17E-05 0.53E-06
Proper Torsion = 0.539115429884D+01 0.5391154E+01 0.49E-06 0.90E-07
Out-of-Plane = -0.247630238196D+01 -0.2476302E+01 0.47E-06 0.19E-06
Stretch-bend = -0.197961951215D+00 -0.1979619E+00 0.84E-07 0.43E-06
Electrostatic = -0.217518513185D+02 -0.2175185E+02 0.12E-05 0.55E-07
Van der Waals = 0.174628465688D+02 0.1746285E+02 0.19E-06 0.11E-07
Total Energy = 3.652 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[FEJKIO,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 38 0 2
Numbers of high, medium and low quality bend parameters = 72 0 12
Numbers of high, medium and low quality torsion parameters = 56 0 82
Interactions examined: 262 of 262 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198607779840D+03 0.1986078E+03 0.70E-05 0.35E-07
Stretch = 0.445588189464D+01 0.4455882E+01 0.18E-06 0.40E-07
Bend = 0.599115861043D+01 0.5991162E+01 0.32E-05 0.54E-06
Proper Torsion = 0.681656143383D+01 0.6816558E+01 0.31E-05 0.45E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.140256738270D+01 0.1402568E+01 0.48E-06 0.34E-06
Electrostatic = 0.165759397950D+03 0.1657594E+03 0.15E-05 0.88E-08
Van der Waals = 0.141822125693D+02 0.1418221E+02 0.26E-06 0.18E-07
Total Energy = 198.608 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[FELYIE,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 2
Numbers of high, medium and low quality bend parameters = 27 0 5
Numbers of high, medium and low quality torsion parameters = 23 0 19
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.173221767647D+02 0.1732218E+02 0.11E-05 0.65E-07
Stretch = 0.916368496805D+00 0.9163686E+00 0.47E-07 0.52E-07
Bend = 0.281663718131D+01 0.2816638E+01 0.13E-05 0.46E-06
Proper Torsion = -0.265629775752D+01 -0.2656298E+01 0.74E-07 0.28E-07
Out-of-Plane = 0.586205580025D-03 0.5862056E-03 0.48E-10 0.81E-07
Stretch-bend = 0.282266531288D+00 0.2822670E+00 0.47E-06 0.17E-05
Electrostatic = 0.586219275037D+01 0.5862193E+01 0.12E-06 0.20E-07
Van der Waals = 0.101004233568D+02 0.1010042E+02 0.46E-06 0.45E-07
Total Energy = 17.322 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FELYUQ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 1
Numbers of high, medium and low quality bend parameters = 36 0 4
Numbers of high, medium and low quality torsion parameters = 39 0 11
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.682231206330D+02 0.6822312E+02 0.66E-05 0.97E-07
Stretch = 0.284969146470D+01 0.2849691E+01 0.31E-06 0.11E-06
Bend = 0.711523655748D+01 0.7115236E+01 0.75E-06 0.11E-06
Proper Torsion = 0.892235289970D+00 0.8922336E+00 0.17E-05 0.19E-05
Out-of-Plane = -0.545774653341D-01 -0.5457746E-01 0.67E-08 0.12E-06
Stretch-bend = 0.111650573280D+01 0.1116505E+01 0.94E-06 0.85E-06
Electrostatic = 0.262792915515D+02 0.2627929E+02 0.23E-05 0.88E-07
Van der Waals = 0.300247375019D+02 0.3002474E+02 0.81E-06 0.27E-07
Total Energy = 68.223 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FEMGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 3
Numbers of high, medium and low quality bend parameters = 35 0 16
Numbers of high, medium and low quality torsion parameters = 32 0 50
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198906863246D+02 0.1989068E+02 0.98E-05 0.49E-06
Stretch = 0.171174345128D+01 0.1711744E+01 0.14E-06 0.83E-07
Bend = 0.117230546301D+02 0.1172305E+02 0.93E-05 0.79E-06
Proper Torsion = -0.399497288400D+01 -0.3994973E+01 0.60E-07 0.15E-07
Out-of-Plane = 0.549887866457D-02 0.5498878E-02 0.47E-09 0.86E-07
Stretch-bend = -0.686291581358D+00 -0.6862905E+00 0.11E-05 0.16E-05
Electrostatic = 0.153379461734D+00 0.1533795E+00 0.65E-08 0.43E-07
Van der Waals = 0.109782743682D+02 0.1097827E+02 0.23E-07 0.21E-08
Total Energy = 19.891 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FENCOQ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 6
Numbers of high, medium and low quality bend parameters = 11 0 17
Numbers of high, medium and low quality torsion parameters = 0 0 32
Interactions examined: 78 of 78 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.417170317435D+02 0.4171703E+02 0.16E-05 0.39E-07
Stretch = 0.839174115753D+00 0.8391742E+00 0.24E-07 0.29E-07
Bend = 0.408739964030D+01 0.4087401E+01 0.80E-06 0.19E-06
Proper Torsion = 0.238872127120D+01 0.2388721E+01 0.44E-07 0.18E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.244650083694D+00 0.2446509E+00 0.79E-06 0.32E-05
Electrostatic = 0.251822872371D+02 0.2518229E+02 0.21E-07 0.83E-09
Van der Waals = 0.897479939545D+01 0.8974799E+01 0.24E-06 0.27E-07
Total Energy = 41.717 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[FENHAH,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 2
Numbers of high, medium and low quality bend parameters = 18 0 9
Numbers of high, medium and low quality torsion parameters = 8 0 21
Interactions examined: 73 of 73 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.352323978763D+02 0.3523240E+02 0.11E-05 0.32E-07
Stretch = 0.998902198022D+00 0.9989024E+00 0.18E-06 0.18E-06
Bend = 0.145633853945D+01 0.1456338E+01 0.13E-06 0.92E-07
Proper Torsion = -0.185926038088D+01 -0.1859261E+01 0.42E-06 0.22E-06
Out-of-Plane = -0.144844023937D+00 -0.1448440E+00 0.16E-07 0.11E-06
Stretch-bend = 0.104903538011D-01 0.1048977E-01 0.58E-06 0.56E-04
Electrostatic = 0.301683571729D+02 0.3016836E+02 0.12E-05 0.41E-07
Van der Waals = 0.460241401695D+01 0.4602414E+01 0.36E-06 0.79E-07
Total Energy = 35.232 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[FENJIR,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 1
Numbers of high, medium and low quality bend parameters = 56 0 5
Numbers of high, medium and low quality torsion parameters = 58 0 28
Interactions examined: 179 of 179 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.211971775148D+02 -0.2119718E+02 0.37E-06 0.18E-07
Stretch = 0.605290536414D+01 0.6052906E+01 0.20E-06 0.32E-07
Bend = 0.244925924460D+02 0.2449260E+02 0.32E-05 0.13E-06
Proper Torsion = 0.112477808506D+02 0.1124778E+02 0.29E-05 0.26E-06
Out-of-Plane = -0.259393930745D+01 -0.2593940E+01 0.24E-06 0.91E-07
Stretch-bend = -0.271349486685D+01 -0.2713496E+01 0.63E-06 0.23E-06
Electrostatic = -0.802989065918D+02 -0.8029890E+02 0.22E-05 0.27E-07
Van der Waals = 0.226158845905D+02 0.2261588E+02 0.19E-06 0.84E-08
Total Energy = -21.197 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[FENJOX,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 2
Numbers of high, medium and low quality bend parameters = 55 0 7
Numbers of high, medium and low quality torsion parameters = 53 0 25
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.249167591415D+01 0.2491672E+01 0.39E-05 0.16E-05
Stretch = 0.408201783069D+01 0.4082018E+01 0.54E-06 0.13E-06
Bend = 0.118562210446D+02 0.1185622E+02 0.46E-05 0.39E-06
Proper Torsion = 0.305969767594D+01 0.3059698E+01 0.48E-07 0.16E-07
Out-of-Plane = -0.255191385009D+00 -0.2551914E+00 0.74E-09 0.29E-08
Stretch-bend = 0.110879423251D+01 0.1108793E+01 0.12E-05 0.11E-05
Electrostatic = -0.452242957594D+02 -0.4522430E+02 0.81E-06 0.18E-07
Van der Waals = 0.278644322748D+02 0.2786443E+02 0.89E-06 0.32E-07
Total Energy = 2.492 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FENJUD,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 1
Numbers of high, medium and low quality bend parameters = 53 0 2
Numbers of high, medium and low quality torsion parameters = 74 0 13
Interactions examined: 171 of 171 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.139036563049D+02 -0.1390366E+02 0.16E-05 0.12E-06
Stretch = 0.157340893914D+01 0.1573409E+01 0.97E-07 0.62E-07
Bend = 0.115669208380D+02 0.1156692E+02 0.25E-05 0.21E-06
Proper Torsion = 0.401220460008D+01 0.4012206E+01 0.52E-06 0.13E-06
Out-of-Plane = -0.232909685703D-01 -0.2329097E-01 0.10E-08 0.43E-07
Stretch-bend = -0.297369485947D+00 -0.2973696E+00 0.84E-07 0.28E-06
Electrostatic = -0.409584174033D+02 -0.4095842E+02 0.24E-05 0.59E-07
Van der Waals = 0.102228871757D+02 0.1022289E+02 0.14E-06 0.13E-07
Total Energy = -13.904 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FENNUH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 2 0
Numbers of high, medium and low quality bend parameters = 25 1 8
Numbers of high, medium and low quality torsion parameters = 0 0 34
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.445368122079D+02 -0.4453681E+02 0.38E-06 0.85E-08
Stretch = 0.833486208952D+00 0.8334862E+00 0.96E-08 0.11E-07
Bend = 0.127598272344D+01 0.1275983E+01 0.61E-06 0.48E-06
Proper Torsion = 0.154155498389D+02 0.1541555E+02 0.39E-06 0.25E-07
Out-of-Plane = -0.386862113907D+00 -0.3868622E+00 0.15E-07 0.39E-07
Stretch-bend = 0.326871902377D+00 0.3268717E+00 0.24E-06 0.73E-06
Electrostatic = -0.790088169736D+02 -0.7900882E+02 0.26E-05 0.33E-07
Van der Waals = 0.170069762060D+02 0.1700698E+02 0.10E-05 0.61E-07
Total Energy = -44.537 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[FENYIG,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 2 1
Numbers of high, medium and low quality bend parameters = 58 0 10
Numbers of high, medium and low quality torsion parameters = 70 0 27
Interactions examined: 202 of 202 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.123649902313D+02 0.1236499E+02 0.48E-05 0.39E-06
Stretch = 0.429552293853D+01 0.4295523E+01 0.25E-06 0.58E-07
Bend = 0.279733929796D+02 0.2797339E+02 0.62E-05 0.22E-06
Proper Torsion = -0.116587457431D+01 -0.1165873E+01 0.18E-05 0.15E-05
Out-of-Plane = -0.207299395396D+01 -0.2072994E+01 0.20E-06 0.96E-07
Stretch-bend = -0.666751757595D+00 -0.6667531E+00 0.13E-05 0.19E-05
Electrostatic = -0.339058447017D+02 -0.3390585E+02 0.94E-06 0.28E-07
Van der Waals = 0.179075393007D+02 0.1790754E+02 0.67E-07 0.37E-08
Total Energy = 12.365 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[FEPWAY,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 2
Numbers of high, medium and low quality bend parameters = 8 1 9
Numbers of high, medium and low quality torsion parameters = 3 0 15
Interactions examined: 48 of 48 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.136464168824D+03 -0.1364642E+03 0.35E-05 0.26E-07
Stretch = 0.413742775610D+00 0.4137428E+00 0.35E-07 0.84E-07
Bend = 0.948503941400D+01 0.9485038E+01 0.16E-05 0.17E-06
Proper Torsion = 0.964999976496D+00 0.9650000E+00 0.27E-08 0.28E-08
Out-of-Plane = 0.214513893069D-08 0.2145139E-08 0.25E-15 0.12E-06
Stretch-bend = -0.682095601418D+00 -0.6820957E+00 0.11E-06 0.15E-06
Electrostatic = -0.156541767064D+03 -0.1565418E+03 0.38E-05 0.24E-07
Van der Waals = 0.989591167310D+01 0.9895912E+01 0.46E-06 0.46E-07
Total Energy = -136.464 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FEPWOM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 2 2
Numbers of high, medium and low quality bend parameters = 8 0 8
Numbers of high, medium and low quality torsion parameters = 5 0 10
Interactions examined: 42 of 42 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.151994669243D+02 -0.1519947E+02 0.12E-05 0.77E-07
Stretch = 0.664481843193D+00 0.6644818E+00 0.25E-07 0.37E-07
Bend = 0.220953954144D+01 0.2209540E+01 0.59E-06 0.27E-06
Proper Torsion = -0.107013098968D+01 -0.1070131E+01 0.16E-06 0.15E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.404397346841D+00 0.4043973E+00 0.82E-08 0.20E-07
Electrostatic = -0.218435525064D+02 -0.2184355E+02 0.87E-06 0.40E-07
Van der Waals = 0.443579784028D+01 0.4435798E+01 0.15E-06 0.34E-07
Total Energy = -15.199 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FESCAH,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 0
Numbers of high, medium and low quality bend parameters = 12 0 0
Numbers of high, medium and low quality torsion parameters = 12 0 0
Interactions examined: 33 of 33 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.665984983364D+02 -0.6659850E+02 0.48E-05 0.72E-07
Stretch = 0.118216497819D+00 0.1182165E+00 0.56E-08 0.47E-07
Bend = 0.656316164328D+00 0.6563156E+00 0.54E-06 0.82E-06
Proper Torsion = 0.267000187703D+00 0.2670003E+00 0.13E-06 0.49E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.956481933933D-01 -0.9564765E-01 0.55E-06 0.57E-05
Electrostatic = -0.767363037442D+02 -0.7673631E+02 0.15E-05 0.19E-07
Van der Waals = 0.919192075142D+01 0.9191920E+01 0.47E-06 0.51E-07
Total Energy = -66.599 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FESMIZ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 1
Numbers of high, medium and low quality bend parameters = 35 0 4
Numbers of high, medium and low quality torsion parameters = 32 0 18
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.700362774971D+02 0.7003628E+02 0.27E-06 0.39E-08
Stretch = 0.335340959287D+01 0.3353409E+01 0.30E-06 0.90E-07
Bend = 0.510178776308D+01 0.5101788E+01 0.20E-06 0.38E-07
Proper Torsion = 0.606909011537D+01 0.6069091E+01 0.73E-06 0.12E-06
Out-of-Plane = -0.926201467497D+00 -0.9262015E+00 0.48E-08 0.51E-08
Stretch-bend = 0.623965741265D-01 0.6239602E-01 0.55E-06 0.89E-05
Electrostatic = 0.314165655967D+02 0.3141657E+02 0.66E-06 0.21E-07
Van der Waals = 0.249592293225D+02 0.2495923E+02 0.81E-06 0.32E-07
Total Energy = 70.036 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FETRUR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 0
Numbers of high, medium and low quality bend parameters = 45 0 6
Numbers of high, medium and low quality torsion parameters = 54 0 27
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.433937223681D+03 -0.4339372E+03 0.17E-05 0.38E-08
Stretch = 0.377192932222D+00 0.3771930E+00 0.42E-07 0.11E-06
Bend = 0.486452334294D+01 0.4864522E+01 0.14E-05 0.28E-06
Proper Torsion = -0.411557700792D+01 -0.4115578E+01 0.69E-06 0.17E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.555988251573D-02 0.5560110E-02 0.23E-06 0.41E-04
Electrostatic = -0.476685617293D+03 -0.4766856E+03 0.94E-05 0.20E-07
Van der Waals = 0.416166944629D+02 0.4161670E+02 0.94E-06 0.23E-07
Total Energy = -433.937 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[FETWOQ,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 1
Numbers of high, medium and low quality bend parameters = 53 0 9
Numbers of high, medium and low quality torsion parameters = 60 0 47
Interactions examined: 201 of 201 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.164390496075D+02 -0.1643904E+02 0.47E-05 0.28E-06
Stretch = 0.178508525881D+01 0.1785085E+01 0.18E-06 0.99E-07
Bend = 0.996779117529D+01 0.9967795E+01 0.42E-05 0.42E-06
Proper Torsion = 0.134204595358D+02 0.1342046E+02 0.21E-06 0.16E-07
Out-of-Plane = 0.325691042035D-01 0.3256911E-01 0.13E-08 0.39E-07
Stretch-bend = -0.612737398297D+00 -0.6127363E+00 0.11E-05 0.17E-05
Electrostatic = -0.514200737298D+02 -0.5142007E+02 0.31E-05 0.60E-07
Van der Waals = 0.103878564465D+02 0.1038786E+02 0.37E-07 0.36E-08
Total Energy = -16.439 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FEVNUP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 1
Numbers of high, medium and low quality bend parameters = 26 0 6
Numbers of high, medium and low quality torsion parameters = 22 0 22
Interactions examined: 95 of 95 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.299278075819D+02 -0.2992781E+02 0.12E-05 0.39E-07
Stretch = 0.126131803141D+01 0.1261318E+01 0.56E-07 0.45E-07
Bend = 0.811716318427D+01 0.8117161E+01 0.24E-05 0.29E-06
Proper Torsion = 0.323701616208D+01 0.3237016E+01 0.20E-06 0.62E-07
Out-of-Plane = -0.407225207315D+00 -0.4072252E+00 0.16E-07 0.39E-07
Stretch-bend = 0.640502836699D+00 0.6405028E+00 0.15E-06 0.23E-06
Electrostatic = -0.616895452742D+02 -0.6168955E+02 0.60E-06 0.97E-08
Van der Waals = 0.189129626852D+02 0.1891296E+02 0.73E-06 0.38E-07
Total Energy = -29.928 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FEYLUQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 4 4
Numbers of high, medium and low quality bend parameters = 14 2 17
Numbers of high, medium and low quality torsion parameters = 4 0 43
Interactions examined: 100 of 100 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.732418663305D+02 -0.7324187E+02 0.73E-06 0.10E-07
Stretch = 0.117293352798D+01 0.1172934E+01 0.17E-06 0.14E-06
Bend = 0.731840735345D+01 0.7318407E+01 0.77E-06 0.11E-06
Proper Torsion = 0.865829003142D+01 0.8658287E+01 0.30E-05 0.34E-06
Out-of-Plane = -0.147948046765D+00 -0.1479480E+00 0.35E-07 0.24E-06
Stretch-bend = 0.485705542652D+00 0.4857045E+00 0.11E-05 0.22E-05
Electrostatic = -0.117283855140D+03 -0.1172839E+03 0.35E-05 0.30E-07
Van der Waals = 0.265546004008D+02 0.2655460E+02 0.64E-06 0.24E-07
Total Energy = -73.242 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FEZPOP,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 0 5
Numbers of high, medium and low quality bend parameters = 2 0 10
Numbers of high, medium and low quality torsion parameters = 0 0 12
Interactions examined: 33 of 33 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.120616295444D+01 0.1206163E+01 0.21E-06 0.18E-06
Stretch = 0.995469755769D+00 0.9954698E+00 0.53E-07 0.53E-07
Bend = 0.701507918000D+01 0.7015079E+01 0.64E-06 0.91E-07
Proper Torsion = 0.836808692729D+00 0.8368081E+00 0.67E-06 0.80E-06
Out-of-Plane = -0.406223339700D+00 -0.4062234E+00 0.13E-07 0.31E-07
Stretch-bend = -0.986244197874D+00 -0.9862437E+00 0.47E-06 0.48E-06
Electrostatic = -0.140715672014D+02 -0.1407157E+02 0.33E-06 0.24E-07
Van der Waals = 0.782284006487D+01 0.7822840E+01 0.33E-06 0.42E-07
Total Energy = 1.206 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FEZRUX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 8 PI electrons
SUBRING 2 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 3
Numbers of high, medium and low quality bend parameters = 36 0 14
Numbers of high, medium and low quality torsion parameters = 34 0 36
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.399099046336D+02 0.3990990E+02 0.12E-04 0.29E-06
Stretch = 0.274161829773D+01 0.2741618E+01 0.38E-06 0.14E-06
Bend = 0.897857784043D+01 0.8978568E+01 0.98E-05 0.11E-05
Proper Torsion = 0.992455563290D+01 0.9924558E+01 0.21E-05 0.21E-06
Out-of-Plane = -0.367506023404D+00 -0.3675060E+00 0.38E-08 0.10E-07
Stretch-bend = 0.501824089096D+00 0.5018249E+00 0.77E-06 0.15E-05
Electrostatic = -0.182864718396D+02 -0.1828647E+02 0.14E-05 0.78E-07
Van der Waals = 0.364173066364D+02 0.3641730E+02 0.16E-05 0.45E-07
Total Energy = 39.910 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FIBLIL,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 2 1
Numbers of high, medium and low quality bend parameters = 45 1 6
Numbers of high, medium and low quality torsion parameters = 56 0 18
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.867884534915D+02 0.8678845E+02 0.13E-05 0.15E-07
Stretch = 0.359796145023D+01 0.3597961E+01 0.24E-07 0.68E-08
Bend = 0.624313178899D+01 0.6243130E+01 0.25E-05 0.41E-06
Proper Torsion = 0.289286043979D+01 0.2892864E+01 0.31E-05 0.11E-05
Out-of-Plane = -0.413951603403D+01 -0.4139516E+01 0.32E-06 0.77E-07
Stretch-bend = 0.125525775378D+01 0.1255257E+01 0.62E-06 0.50E-06
Electrostatic = 0.435512051857D+02 0.4355120E+02 0.50E-06 0.12E-07
Van der Waals = 0.333875529070D+02 0.3338755E+02 0.13E-05 0.38E-07
Total Energy = 86.788 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FICDOK,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 2 2
Numbers of high, medium and low quality bend parameters = 21 1 7
Numbers of high, medium and low quality torsion parameters = 10 0 21
Interactions examined: 78 of 78 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.876920436961D+02 0.8769205E+02 0.11E-04 0.13E-06
Stretch = 0.628048933155D+00 0.6280489E+00 0.36E-07 0.58E-07
Bend = 0.746277939117D+01 0.7462787E+01 0.78E-05 0.10E-05
Proper Torsion = 0.445719702083D+01 0.4457197E+01 0.79E-06 0.18E-06
Out-of-Plane = 0.810415024554D-02 0.8104151E-02 0.87E-09 0.11E-06
Stretch-bend = 0.487201398818D+00 0.4872018E+00 0.41E-06 0.84E-06
Electrostatic = 0.666729154285D+02 0.6667291E+02 0.28E-05 0.42E-07
Van der Waals = 0.797579737348D+01 0.7975797E+01 0.67E-06 0.85E-07
Total Energy = 87.692 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[FIFGUW,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 2 5
Numbers of high, medium and low quality bend parameters = 46 4 20
Numbers of high, medium and low quality torsion parameters = 51 3 51
Interactions examined: 210 of 210 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.418148964555D+02 0.4181490E+02 0.83E-06 0.20E-07
Stretch = 0.348529601942D+01 0.3485296E+01 0.25E-06 0.71E-07
Bend = 0.705745330075D+01 0.7057449E+01 0.40E-05 0.56E-06
Proper Torsion = 0.859841978867D+01 0.8598420E+01 0.35E-06 0.41E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.356929002132D+00 -0.3569278E+00 0.12E-05 0.34E-05
Electrostatic = 0.295368394507D+01 0.2953684E+01 0.92E-07 0.31E-07
Van der Waals = 0.200769724037D+02 0.2007697E+02 0.13E-05 0.67E-07
Total Energy = 41.815 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[FIGYID,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 1
Numbers of high, medium and low quality bend parameters = 16 0 5
Numbers of high, medium and low quality torsion parameters = 0 0 30
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.404372409629D+01 -0.4043724E+01 0.51E-06 0.13E-06
Stretch = 0.209731559988D-01 0.2097316E-01 0.72E-09 0.35E-07
Bend = 0.157168213546D+00 0.1571690E+00 0.80E-06 0.51E-05
Proper Torsion = 0.532834988072D+01 0.5328350E+01 0.19E-06 0.35E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.131023597067D-01 -0.1310244E-01 0.75E-07 0.57E-05
Electrostatic = -0.103458920254D+02 -0.1034589E+02 0.73E-07 0.70E-08
Van der Waals = 0.808779038579D+00 0.8087791E+00 0.22E-07 0.28E-07
Total Energy = -4.044 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FIHXID,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 2
Numbers of high, medium and low quality bend parameters = 49 0 8
Numbers of high, medium and low quality torsion parameters = 65 0 21
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.369049787912D+02 -0.3690499E+02 0.47E-05 0.13E-06
Stretch = 0.205784759022D+01 0.2057848E+01 0.15E-06 0.72E-07
Bend = 0.956226516518D+01 0.9562263E+01 0.26E-05 0.28E-06
Proper Torsion = 0.146149324364D+02 0.1461492E+02 0.90E-05 0.61E-06
Out-of-Plane = 0.148784570423D-01 0.1487846E-01 0.56E-09 0.38E-07
Stretch-bend = 0.337182661954D+00 0.3371831E+00 0.49E-06 0.14E-05
Electrostatic = -0.873508663048D+02 -0.8735086E+02 0.57E-05 0.65E-07
Van der Waals = 0.238587812028D+02 0.2385878E+02 0.61E-06 0.26E-07
Total Energy = -36.905 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FIKJAK,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 9 1
Numbers of high, medium and low quality bend parameters = 20 0 18
Numbers of high, medium and low quality torsion parameters = 16 0 31
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.427922037109D+02 0.4279220E+02 0.17E-05 0.40E-07
Stretch = 0.482109802213D+01 0.4821098E+01 0.17E-06 0.36E-07
Bend = 0.670820423180D+01 0.6708200E+01 0.43E-05 0.63E-06
Proper Torsion = -0.219337270870D+01 -0.2193373E+01 0.49E-06 0.23E-06
Out-of-Plane = -0.508358575976D+00 -0.5083585E+00 0.38E-07 0.74E-07
Stretch-bend = -0.773305579323D+00 -0.7733038E+00 0.18E-05 0.23E-05
Electrostatic = 0.136157252913D+02 0.1361572E+02 0.73E-06 0.53E-07
Van der Waals = 0.211222130297D+02 0.2112221E+02 0.16E-05 0.74E-07
Total Energy = 42.792 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FIKZOO10,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 4
Numbers of high, medium and low quality bend parameters = 21 0 10
Numbers of high, medium and low quality torsion parameters = 27 0 17
Interactions examined: 95 of 95 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.115480237092D+02 0.1154803E+02 0.52E-05 0.45E-06
Stretch = 0.180040375250D+01 0.1800404E+01 0.38E-07 0.21E-07
Bend = 0.849985350311D+01 0.8499860E+01 0.54E-05 0.63E-06
Proper Torsion = 0.408854104302D+01 0.4088542E+01 0.12E-07 0.30E-08
Out-of-Plane = -0.184360140081D-02 -0.1843602E-02 0.41E-09 0.22E-06
Stretch-bend = -0.627693671133D+00 -0.6276945E+00 0.76E-06 0.12E-05
Electrostatic = -0.175121334346D+02 -0.1751213E+02 0.79E-06 0.45E-07
Van der Waals = 0.153008961178D+02 0.1530090E+02 0.53E-06 0.34E-07
Total Energy = 11.548 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FILGEM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 1 2
Numbers of high, medium and low quality bend parameters = 33 0 8
Numbers of high, medium and low quality torsion parameters = 27 0 27
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.173794176484D+02 0.1737942E+02 0.23E-06 0.13E-07
Stretch = 0.207285089493D+01 0.2072851E+01 0.48E-07 0.23E-07
Bend = 0.430394206012D+01 0.4303943E+01 0.11E-05 0.25E-06
Proper Torsion = 0.800299966814D+01 0.8002999E+01 0.36E-06 0.45E-07
Out-of-Plane = 0.229485809414D-02 0.2294858E-02 0.12E-09 0.54E-07
Stretch-bend = 0.329308688403D+00 0.3293086E+00 0.89E-07 0.27E-06
Electrostatic = -0.263980195050D+02 -0.2639802E+02 0.16E-05 0.61E-07
Van der Waals = 0.290660409837D+02 0.2906604E+02 0.94E-06 0.33E-07
Total Energy = 17.379 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[FILNOD,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 1 2
Numbers of high, medium and low quality bend parameters = 35 0 8
Numbers of high, medium and low quality torsion parameters = 45 0 19
Interactions examined: 132 of 132 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.576816418820D+02 0.5768164E+02 0.13E-05 0.22E-07
Stretch = 0.252910384595D+01 0.2529104E+01 0.33E-06 0.13E-06
Bend = 0.829670623094D+01 0.8296704E+01 0.29E-05 0.35E-06
Proper Torsion = 0.668790611681D+00 0.6687906E+00 0.92E-07 0.14E-06
Out-of-Plane = 0.155474325089D-01 0.1554744E-01 0.42E-08 0.27E-06
Stretch-bend = -0.340256681474D-01 -0.3402538E-01 0.29E-06 0.86E-05
Electrostatic = 0.264979146906D+02 0.2649792E+02 0.58E-06 0.22E-07
Van der Waals = 0.197076047384D+02 0.1970761E+02 0.62E-06 0.32E-07
Total Energy = 57.682 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FINBIN,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 3 3
Numbers of high, medium and low quality bend parameters = 27 3 15
Numbers of high, medium and low quality torsion parameters = 9 0 51
Interactions examined: 129 of 129 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.749503156359D+02 0.7495031E+02 0.59E-05 0.78E-07
Stretch = 0.119573683638D+02 0.1195737E+02 0.14E-05 0.12E-06
Bend = 0.176221953669D+02 0.1762220E+02 0.83E-06 0.47E-07
Proper Torsion = 0.469674884794D+01 0.4696748E+01 0.59E-06 0.13E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.608623143611D+01 -0.6086235E+01 0.31E-05 0.51E-06
Electrostatic = 0.173363298282D+02 0.1733633E+02 0.13E-05 0.76E-07
Van der Waals = 0.294239046652D+02 0.2942390E+02 0.25E-06 0.84E-08
Total Energy = 74.950 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FINPEX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 1
Numbers of high, medium and low quality bend parameters = 31 0 10
Numbers of high, medium and low quality torsion parameters = 41 0 24
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.160801333266D+01 0.1608013E+01 0.89E-06 0.56E-06
Stretch = 0.189079870725D+01 0.1890799E+01 0.10E-06 0.53E-07
Bend = 0.295812472474D+01 0.2958124E+01 0.13E-05 0.43E-06
Proper Torsion = 0.835883698041D+01 0.8358838E+01 0.15E-06 0.18E-07
Out-of-Plane = 0.199730654183D-01 0.1997307E-01 0.21E-08 0.11E-06
Stretch-bend = -0.197196725471D+00 -0.1971975E+00 0.79E-06 0.40E-05
Electrostatic = -0.233674093270D+02 -0.2336741E+02 0.57E-06 0.25E-07
Van der Waals = 0.119448859074D+02 0.1194489E+02 0.65E-06 0.55E-07
Total Energy = 1.608 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FITGIY,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 0
Numbers of high, medium and low quality bend parameters = 42 0 6
Numbers of high, medium and low quality torsion parameters = 32 0 27
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.376801033057D+01 0.3768016E+01 0.60E-05 0.16E-05
Stretch = 0.964153271562D+00 0.9641533E+00 0.18E-07 0.19E-07
Bend = 0.120192064521D+02 0.1201921E+02 0.34E-05 0.28E-06
Proper Torsion = 0.289754862088D+01 0.2897549E+01 0.55E-07 0.19E-07
Out-of-Plane = -0.108139948702D+01 -0.1081400E+01 0.73E-07 0.67E-07
Stretch-bend = -0.368416875546D+00 -0.3684162E+00 0.63E-06 0.17E-05
Electrostatic = -0.223272625196D+02 -0.2232726E+02 0.36E-06 0.16E-07
Van der Waals = 0.116641808682D+02 0.1166418E+02 0.11E-06 0.97E-08
Total Energy = 3.768 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FITSEG,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 3 3
Numbers of high, medium and low quality bend parameters = 9 0 12
Numbers of high, medium and low quality torsion parameters = 0 0 24
Interactions examined: 57 of 57 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.185471854807D+02 -0.1854719E+02 0.61E-05 0.33E-06
Stretch = 0.225452613976D+00 0.2254526E+00 0.42E-07 0.19E-06
Bend = 0.103654624027D+01 0.1036540E+01 0.64E-05 0.62E-05
Proper Torsion = 0.488565044357D+01 0.4885651E+01 0.19E-06 0.39E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.778318588963D-01 -0.7783209E-01 0.23E-06 0.29E-05
Electrostatic = -0.281822468724D+02 -0.2818225E+02 0.16E-05 0.57E-07
Van der Waals = 0.356524395274D+01 0.3565244E+01 0.23E-06 0.65E-07
Total Energy = -18.547 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FITTIL,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 3
Numbers of high, medium and low quality bend parameters = 19 0 13
Numbers of high, medium and low quality torsion parameters = 2 0 40
Interactions examined: 94 of 94 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.722068781854D+02 -0.7220688E+02 0.48E-06 0.66E-08
Stretch = 0.738530239753D+00 0.7385303E+00 0.38E-07 0.52E-07
Bend = 0.566229147780D+01 0.5662288E+01 0.38E-05 0.67E-06
Proper Torsion = 0.183270082577D+01 0.1832701E+01 0.23E-07 0.12E-07
Out-of-Plane = 0.264584075888D+00 0.2645840E+00 0.41E-07 0.16E-06
Stretch-bend = -0.471435881198D+00 -0.4714358E+00 0.36E-07 0.77E-07
Electrostatic = -0.956297162680D+02 -0.9562972E+02 0.13E-05 0.14E-07
Van der Waals = 0.153961673446D+02 0.1539617E+02 0.54E-06 0.35E-07
Total Energy = -72.207 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FIVNUT,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 2 1
Numbers of high, medium and low quality bend parameters = 45 1 9
Numbers of high, medium and low quality torsion parameters = 36 0 34
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.109990660001D+02 0.1099906E+02 0.35E-05 0.31E-06
Stretch = 0.292411491843D+01 0.2924115E+01 0.26E-06 0.90E-07
Bend = 0.612273617924D+01 0.6122735E+01 0.16E-05 0.27E-06
Proper Torsion = -0.123145802820D+00 -0.1231470E+00 0.11E-05 0.93E-05
Out-of-Plane = -0.338028886175D+00 -0.3380288E+00 0.98E-07 0.29E-06
Stretch-bend = 0.987292060882D+00 0.9872917E+00 0.43E-06 0.43E-06
Electrostatic = -0.269890631373D+02 -0.2698906E+02 0.13E-06 0.47E-08
Van der Waals = 0.284151606679D+02 0.2841516E+02 0.14E-05 0.51E-07
Total Energy = 10.999 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FIVRAD,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 1
Numbers of high, medium and low quality bend parameters = 51 0 5
Numbers of high, medium and low quality torsion parameters = 45 0 33
Interactions examined: 167 of 167 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.713274842287D+02 -0.7132748E+02 0.98E-07 0.14E-08
Stretch = 0.307659401728D+01 0.3076594E+01 0.14E-06 0.46E-07
Bend = 0.101468400373D+02 0.1014683E+02 0.66E-05 0.65E-06
Proper Torsion = -0.498012466716D+01 -0.4980126E+01 0.17E-05 0.34E-06
Out-of-Plane = -0.619683213343D+00 -0.6196831E+00 0.13E-06 0.20E-06
Stretch-bend = -0.196251044937D+01 -0.1962509E+01 0.15E-05 0.78E-06
Electrostatic = -0.100131679237D+03 -0.1001317E+03 0.35E-05 0.35E-07
Van der Waals = 0.231430792831D+02 0.2314308E+02 0.14E-05 0.62E-07
Total Energy = -71.327 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FIXPIL,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 5
Numbers of high, medium and low quality bend parameters = 31 0 13
Numbers of high, medium and low quality torsion parameters = 29 0 28
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.191978974603D+02 0.1919790E+02 0.43E-05 0.22E-06
Stretch = 0.254561711239D+01 0.2545617E+01 0.25E-06 0.97E-07
Bend = 0.143068358211D+02 0.1430683E+02 0.45E-05 0.31E-06
Proper Torsion = 0.876060871436D+01 0.8760609E+01 0.41E-07 0.47E-08
Out-of-Plane = 0.142020711215D+00 0.1420207E+00 0.89E-08 0.62E-07
Stretch-bend = -0.142846165034D+00 -0.1428473E+00 0.11E-05 0.78E-05
Electrostatic = -0.332867687571D+02 -0.3328677E+02 0.27E-05 0.81E-07
Van der Waals = 0.268724300233D+02 0.2687243E+02 0.78E-06 0.29E-07
Total Energy = 19.198 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FIYBIY,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- N #5 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 5
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 4 1
Numbers of high, medium and low quality bend parameters = 33 8 6
Numbers of high, medium and low quality torsion parameters = 39 10 18
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.781351226494D+02 -0.7813512E+02 0.16E-05 0.20E-07
Stretch = 0.173844291228D+01 0.1738443E+01 0.13E-06 0.77E-07
Bend = 0.600783742868D+01 0.6007834E+01 0.35E-05 0.58E-06
Proper Torsion = -0.284223428150D+01 -0.2842234E+01 0.15E-06 0.52E-07
Out-of-Plane = 0.546150684289D-02 0.5461507E-02 0.30E-09 0.54E-07
Stretch-bend = 0.448270340969D+00 0.4482709E+00 0.58E-06 0.13E-05
Electrostatic = -0.109251906273D+03 -0.1092519E+03 0.11E-05 0.98E-08
Van der Waals = 0.257590057168D+02 0.2575901E+02 0.11E-05 0.44E-07
Total Energy = -78.135 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FIZGEA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #11 from 4 atoms ---
-- O #13 is doubly bonded to atom S #11
-- O #12 is doubly bonded to atom S #11
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 8 3
Numbers of high, medium and low quality bend parameters = 24 12 10
Numbers of high, medium and low quality torsion parameters = 27 10 24
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.636144898716D+02 0.6361449E+02 0.32E-05 0.50E-07
Stretch = 0.208606519769D+01 0.2086066E+01 0.95E-07 0.45E-07
Bend = 0.156010673795D+02 0.1560107E+02 0.30E-05 0.19E-06
Proper Torsion = 0.412561025428D+01 0.4125610E+01 0.97E-07 0.24E-07
Out-of-Plane = 0.466576748887D-01 0.4665768E-01 0.29E-08 0.61E-07
Stretch-bend = -0.828531165977D+00 -0.8285342E+00 0.31E-05 0.37E-05
Electrostatic = 0.238613082934D+02 0.2386131E+02 0.76E-06 0.32E-07
Van der Waals = 0.187223122379D+02 0.1872231E+02 0.12E-05 0.65E-07
Total Energy = 63.614 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FIZGOK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- N #10 is doubly bonded to atom S #1
-- O #16 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 6 3
Numbers of high, medium and low quality bend parameters = 16 5 14
Numbers of high, medium and low quality torsion parameters = 14 0 29
Interactions examined: 99 of 99 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.867746044434D+02 -0.8677461E+02 0.35E-06 0.41E-08
Stretch = 0.106999262919D+01 0.1069993E+01 0.87E-07 0.81E-07
Bend = 0.187470273386D+02 0.1874702E+02 0.10E-04 0.56E-06
Proper Torsion = -0.237850886361D+00 -0.2378511E+00 0.18E-06 0.77E-06
Out-of-Plane = 0.222166609567D-02 0.2221666E-02 0.52E-10 0.23E-07
Stretch-bend = -0.190357175637D+01 -0.1903571E+01 0.12E-05 0.64E-06
Electrostatic = -0.112149148547D+03 -0.1121491E+03 0.91E-05 0.82E-07
Van der Waals = 0.769672511245D+01 0.7696725E+01 0.22E-06 0.29E-07
Total Energy = -86.775 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[FIZJED,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 0
Numbers of high, medium and low quality bend parameters = 20 0 4
Numbers of high, medium and low quality torsion parameters = 6 0 14
Interactions examined: 60 of 60 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.576788980273D+02 0.5767890E+02 0.40E-05 0.69E-07
Stretch = 0.803895776541D+01 0.8038959E+01 0.78E-06 0.98E-07
Bend = 0.121898799605D+02 0.1218988E+02 0.15E-05 0.12E-06
Proper Torsion = 0.141460772425D-02 0.1414602E-02 0.58E-08 0.41E-05
Out-of-Plane = 0.346454589844D-10 0.3464546E-10 0.11E-17 0.33E-07
Stretch-bend = -0.791655938358D+01 -0.7916558E+01 0.16E-05 0.20E-06
Electrostatic = 0.252263462828D+02 0.2522635E+02 0.69E-06 0.27E-07
Van der Waals = 0.201388587944D+02 0.2013886E+02 0.72E-09 0.36E-10
Total Energy = 57.679 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[FOBJUB01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 2
Numbers of high, medium and low quality bend parameters = 17 0 10
Numbers of high, medium and low quality torsion parameters = 0 0 39
Interactions examined: 80 of 80 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.571680406719D+01 -0.5716803E+01 0.19E-05 0.34E-06
Stretch = 0.170745298152D+01 0.1707453E+01 0.88E-07 0.52E-07
Bend = 0.737451092788D+01 0.7374511E+01 0.16E-06 0.22E-07
Proper Torsion = 0.623610297441D+01 0.6236104E+01 0.15E-05 0.24E-06
Out-of-Plane = 0.969650329217D-09 0.9696504E-09 0.80E-16 0.83E-07
Stretch-bend = -0.904330702655D+00 -0.9043307E+00 0.28E-07 0.31E-07
Electrostatic = -0.289034546482D+02 -0.2890345E+02 0.82E-06 0.28E-07
Van der Waals = 0.877291439891D+01 0.8772915E+01 0.49E-06 0.56E-07
Total Energy = -5.717 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FODTUN,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 1
Numbers of high, medium and low quality bend parameters = 45 0 9
Numbers of high, medium and low quality torsion parameters = 54 0 29
Interactions examined: 165 of 165 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.786517820571D+01 0.7865176E+01 0.20E-05 0.25E-06
Stretch = 0.448728109919D+01 0.4487282E+01 0.70E-06 0.16E-06
Bend = 0.289983793581D+02 0.2899838E+02 0.60E-06 0.21E-07
Proper Torsion = 0.581039749494D+01 0.5810397E+01 0.82E-06 0.14E-06
Out-of-Plane = -0.184759324343D+01 -0.1847593E+01 0.64E-07 0.35E-07
Stretch-bend = -0.475782388790D+01 -0.4757823E+01 0.90E-06 0.19E-06
Electrostatic = -0.388742700015D+02 -0.3887427E+02 0.14E-05 0.36E-07
Van der Waals = 0.140488073863D+02 0.1404881E+02 0.24E-06 0.17E-07
Total Energy = 7.865 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FOGBIM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 0
Numbers of high, medium and low quality bend parameters = 35 11 9
Numbers of high, medium and low quality torsion parameters = 31 8 42
Interactions examined: 164 of 164 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.240359246207D+02 0.2403593E+02 0.41E-05 0.17E-06
Stretch = 0.246147851702D+01 0.2461479E+01 0.19E-06 0.78E-07
Bend = 0.264578747828D+02 0.2645788E+02 0.52E-05 0.20E-06
Proper Torsion = -0.463109679647D+01 -0.4631096E+01 0.43E-06 0.94E-07
Out-of-Plane = 0.420051849313D-01 0.4200519E-01 0.36E-08 0.86E-07
Stretch-bend = -0.462297756747D+01 -0.4622979E+01 0.11E-05 0.24E-06
Electrostatic = -0.251349724681D+01 -0.2513497E+01 0.11E-06 0.42E-07
Van der Waals = 0.684213774671D+01 0.6842138E+01 0.41E-06 0.60E-07
Total Energy = 24.036 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[FOGVIG01,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #16 from 4 atoms ---
-- O #17 is doubly bonded to atom S #16
-- O #18 is doubly bonded to atom S #16
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 5 3
Numbers of high, medium and low quality bend parameters = 36 6 14
Numbers of high, medium and low quality torsion parameters = 23 4 39
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.287578881291D+03 -0.2875789E+03 0.66E-05 0.23E-07
Stretch = 0.202233813928D+01 0.2022338E+01 0.23E-06 0.11E-06
Bend = 0.176046201836D+02 0.1760462E+02 0.21E-05 0.12E-06
Proper Torsion = 0.188303949769D+02 0.1883039E+02 0.40E-05 0.21E-06
Out-of-Plane = -0.297615608535D+01 -0.2976156E+01 0.39E-06 0.13E-06
Stretch-bend = 0.892410884214D+00 0.8924131E+00 0.23E-05 0.25E-05
Electrostatic = -0.338575204764D+03 -0.3385752E+03 0.95E-05 0.28E-07
Van der Waals = 0.146227153745D+02 0.1462272E+02 0.38E-06 0.26E-07
Total Energy = -287.579 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FOHXEF,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 35 0 13
Numbers of high, medium and low quality torsion parameters = 32 0 32
Interactions examined: 139 of 139 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.155903548090D+03 -0.1559035E+03 0.14E-04 0.91E-07
Stretch = 0.930449214048D+00 0.9304491E+00 0.86E-07 0.92E-07
Bend = 0.157835782562D+02 0.1578358E+02 0.22E-05 0.14E-06
Proper Torsion = 0.222515065165D+01 0.2225151E+01 0.66E-07 0.30E-07
Out-of-Plane = -0.371130663039D+00 -0.3711307E+00 0.42E-07 0.11E-06
Stretch-bend = -0.313562762458D+00 -0.3135632E+00 0.41E-06 0.13E-05
Electrostatic = -0.190096972684D+03 -0.1900970E+03 0.31E-05 0.16E-07
Van der Waals = 0.159389398974D+02 0.1593894E+02 0.80E-06 0.50E-07
Total Energy = -155.904 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FOHYAC,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 3 1
Numbers of high, medium and low quality bend parameters = 22 5 3
Numbers of high, medium and low quality torsion parameters = 26 8 2
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.495219666361D+02 0.4952197E+02 0.60E-05 0.12E-06
Stretch = 0.149317486940D+01 0.1493175E+01 0.78E-07 0.52E-07
Bend = 0.314183359930D+01 0.3141835E+01 0.16E-05 0.51E-06
Proper Torsion = -0.498019219290D+01 -0.4980190E+01 0.19E-05 0.38E-06
Out-of-Plane = 0.168158492837D-01 0.1681585E-01 0.12E-08 0.73E-07
Stretch-bend = 0.703699872631D-01 0.7037140E-01 0.14E-05 0.20E-04
Electrostatic = 0.334448839587D+02 0.3344489E+02 0.25E-05 0.75E-07
Van der Waals = 0.163350805651D+02 0.1633508E+02 0.54E-06 0.33E-07
Total Energy = 49.522 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FOJBEL,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 3 0
Numbers of high, medium and low quality bend parameters = 43 5 4
Numbers of high, medium and low quality torsion parameters = 50 4 18
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.128360176349D+02 0.1283602E+02 0.19E-05 0.15E-06
Stretch = 0.950429872771D+00 0.9504300E+00 0.44E-07 0.46E-07
Bend = 0.326429674051D+01 0.3264295E+01 0.16E-05 0.50E-06
Proper Torsion = -0.707719994851D+01 -0.7077200E+01 0.13E-07 0.18E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.413088510113D+00 0.4130883E+00 0.22E-06 0.53E-06
Electrostatic = 0.318530880034D+01 0.3185309E+01 0.13E-06 0.42E-07
Van der Waals = 0.121000936597D+02 0.1210009E+02 0.18E-06 0.15E-07
Total Energy = 12.836 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FOJPAV,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 4
Numbers of high, medium and low quality bend parameters = 35 0 12
Numbers of high, medium and low quality torsion parameters = 38 0 27
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.105430427151D+02 0.1054305E+02 0.23E-05 0.22E-06
Stretch = 0.279649677774D+01 0.2796497E+01 0.90E-07 0.32E-07
Bend = 0.134910090570D+02 0.1349101E+02 0.26E-05 0.19E-06
Proper Torsion = 0.772392788159D+01 0.7723929E+01 0.15E-05 0.20E-06
Out-of-Plane = 0.158554312121D-01 0.1585543E-01 0.15E-08 0.96E-07
Stretch-bend = -0.139601540667D+01 -0.1396017E+01 0.19E-05 0.14E-05
Electrostatic = -0.296637487911D+02 -0.2966375E+02 0.90E-06 0.30E-07
Van der Waals = 0.175755177653D+02 0.1757552E+02 0.11E-06 0.63E-08
Total Energy = 10.543 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[FONCOA,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 2
Numbers of high, medium and low quality bend parameters = 49 0 11
Numbers of high, medium and low quality torsion parameters = 63 0 29
Interactions examined: 183 of 183 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.471194064022D+02 0.4711940E+02 0.64E-05 0.14E-06
Stretch = 0.269708120236D+01 0.2697081E+01 0.11E-06 0.42E-07
Bend = 0.655894803443D+01 0.6558949E+01 0.56E-08 0.85E-09
Proper Torsion = 0.108636430125D+02 0.1086364E+02 0.22E-05 0.21E-06
Out-of-Plane = -0.261867905274D+01 -0.2618679E+01 0.61E-08 0.23E-08
Stretch-bend = -0.191318812286D-01 -0.1913237E-01 0.49E-06 0.25E-04
Electrostatic = 0.153195320570D+02 0.1531953E+02 0.34E-06 0.22E-07
Van der Waals = 0.143180130300D+02 0.1431801E+02 0.79E-06 0.55E-07
Total Energy = 47.119 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FORGOI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 1
Numbers of high, medium and low quality bend parameters = 26 0 2
Numbers of high, medium and low quality torsion parameters = 28 0 5
Interactions examined: 79 of 79 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.301495697165D+02 0.3014957E+02 0.12E-05 0.38E-07
Stretch = 0.176636958796D+01 0.1766370E+01 0.67E-08 0.38E-08
Bend = 0.364967075242D+01 0.3649669E+01 0.13E-05 0.37E-06
Proper Torsion = 0.590967830819D+00 0.5909678E+00 0.56E-07 0.95E-07
Out-of-Plane = 0.316089983358D-08 0.3160900E-08 0.15E-15 0.48E-07
Stretch-bend = 0.459272244756D+00 0.4592726E+00 0.38E-06 0.82E-06
Electrostatic = 0.179987459361D+01 0.1799875E+01 0.49E-07 0.27E-07
Van der Waals = 0.218834147038D+02 0.2188342E+02 0.52E-06 0.24E-07
Total Energy = 30.150 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[FORHEZ,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 4 2
Numbers of high, medium and low quality bend parameters = 14 4 5
Numbers of high, medium and low quality torsion parameters = 7 2 13
Interactions examined: 60 of 60 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198584380337D+02 0.1985844E+02 0.43E-05 0.22E-06
Stretch = 0.120491449400D+01 0.1204915E+01 0.76E-07 0.63E-07
Bend = 0.432383488659D+01 0.4323839E+01 0.33E-05 0.77E-06
Proper Torsion = 0.786330364529D+01 0.7863304E+01 0.16E-07 0.20E-08
Out-of-Plane = 0.628720931247D-01 0.6287210E-01 0.38E-08 0.60E-07
Stretch-bend = 0.253488415078D+00 0.2534884E+00 0.53E-07 0.21E-06
Electrostatic = -0.527424734338D+01 -0.5274248E+01 0.17E-06 0.33E-07
Van der Waals = 0.114242718430D+02 0.1142427E+02 0.26E-06 0.23E-07
Total Energy = 19.858 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[FORJIF,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 5 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 0
Numbers of high, medium and low quality bend parameters = 38 0 22
Numbers of high, medium and low quality torsion parameters = 58 0 68
Interactions examined: 212 of 212 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.358338820637D+02 0.3583389E+02 0.69E-06 0.19E-07
Stretch = 0.697248249439D+01 0.6972483E+01 0.19E-06 0.27E-07
Bend = 0.175433682923D+02 0.1754337E+02 0.28E-05 0.16E-06
Proper Torsion = 0.147087114363D+02 0.1470871E+02 0.21E-05 0.14E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.471351900856D+01 -0.4713520E+01 0.88E-07 0.19E-07
Electrostatic = -0.152124202907D+02 -0.1521242E+02 0.78E-06 0.51E-07
Van der Waals = 0.165352591400D+02 0.1653526E+02 0.11E-06 0.65E-08
Total Energy = 35.834 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[FORJUR,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 3
Numbers of high, medium and low quality bend parameters = 40 0 11
Numbers of high, medium and low quality torsion parameters = 32 0 29
Interactions examined: 143 of 143 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.446500890413D+02 0.4465010E+02 0.79E-05 0.18E-06
Stretch = 0.387671082480D+01 0.3876710E+01 0.11E-05 0.29E-06
Bend = 0.576045081465D+01 0.5760455E+01 0.38E-05 0.67E-06
Proper Torsion = 0.156310972042D+02 0.1563110E+02 0.15E-05 0.99E-07
Out-of-Plane = -0.545059660820D+00 -0.5450596E+00 0.99E-07 0.18E-06
Stretch-bend = 0.926644991473D+00 0.9266469E+00 0.19E-05 0.20E-05
Electrostatic = -0.726512771137D+01 -0.7265128E+01 0.53E-07 0.72E-08
Van der Waals = 0.262653725783D+02 0.2626537E+02 0.13E-05 0.48E-07
Total Energy = 44.650 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FORTAH,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 2 0
Numbers of high, medium and low quality bend parameters = 33 3 3
Numbers of high, medium and low quality torsion parameters = 28 2 12
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.878746539064D+02 0.8787465E+02 0.49E-05 0.55E-07
Stretch = 0.551765811976D+01 0.5517658E+01 0.11E-06 0.21E-07
Bend = 0.115461006303D+02 0.1154610E+02 0.19E-05 0.17E-06
Proper Torsion = 0.144395847427D+01 0.1443958E+01 0.31E-06 0.22E-06
Out-of-Plane = 0.296169322903D-01 0.2961693E-01 0.27E-08 0.91E-07
Stretch-bend = 0.319392186712D+01 0.3193922E+01 0.63E-07 0.20E-07
Electrostatic = 0.414293258173D+02 0.4142933E+02 0.71E-06 0.17E-07
Van der Waals = 0.247140720653D+02 0.2471407E+02 0.79E-06 0.32E-07
Total Energy = 87.875 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FOSDIA,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 1 7
Numbers of high, medium and low quality bend parameters = 27 0 34
Numbers of high, medium and low quality torsion parameters = 6 0 78
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.449438629723D+02 0.4494387E+02 0.38E-05 0.84E-07
Stretch = 0.309516215081D+01 0.3095162E+01 0.24E-06 0.76E-07
Bend = 0.200730492458D+02 0.2007305E+02 0.41E-05 0.20E-06
Proper Torsion = 0.153232384395D+02 0.1532324E+02 0.28E-05 0.18E-06
Out-of-Plane = -0.132100118249D+00 -0.1321001E+00 0.19E-08 0.15E-07
Stretch-bend = 0.651112239326D-01 0.6511158E-01 0.35E-06 0.54E-05
Electrostatic = -0.107800541748D+02 -0.1078005E+02 0.82E-07 0.76E-08
Van der Waals = 0.172994562053D+02 0.1729946E+02 0.56E-06 0.33E-07
Total Energy = 44.944 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FOVHUT,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 1
Numbers of high, medium and low quality bend parameters = 20 0 9
Numbers of high, medium and low quality torsion parameters = 8 0 27
Interactions examined: 82 of 82 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.294745409396D+03 -0.2947454E+03 0.13E-04 0.44E-07
Stretch = 0.704508178526D+00 0.7045082E+00 0.69E-08 0.97E-08
Bend = 0.127143177226D+02 0.1271432E+02 0.40E-06 0.32E-07
Proper Torsion = 0.702772906263D+01 0.7027730E+01 0.93E-06 0.13E-06
Out-of-Plane = -0.133705137647D+01 -0.1337052E+01 0.13E-06 0.10E-06
Stretch-bend = 0.904926748158D+00 0.9049276E+00 0.80E-06 0.89E-06
Electrostatic = -0.325055743825D+03 -0.3250557E+03 0.19E-04 0.58E-07
Van der Waals = 0.102959040931D+02 0.1029590E+02 0.66E-07 0.64E-08
Total Energy = -294.745 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FOVJIJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 30 0 19
Numbers of high, medium and low quality torsion parameters = 16 0 54
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.225661487591D+02 0.2256614E+02 0.76E-05 0.34E-06
Stretch = 0.112223192803D+01 0.1122232E+01 0.87E-07 0.77E-07
Bend = 0.161953613434D+02 0.1619536E+02 0.69E-05 0.42E-06
Proper Torsion = 0.315459941657D+01 0.3154599E+01 0.47E-06 0.15E-06
Out-of-Plane = 0.669069313244D-02 0.6690694E-02 0.45E-10 0.67E-08
Stretch-bend = -0.102763538616D+01 -0.1027634E+01 0.14E-05 0.13E-05
Electrostatic = -0.407472689953D+01 -0.4074727E+01 0.32E-06 0.78E-07
Van der Waals = 0.718962766366D+01 0.7189628E+01 0.49E-06 0.69E-07
Total Energy = 22.566 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[FOVRAJ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 5
Numbers of high, medium and low quality bend parameters = 38 0 21
Numbers of high, medium and low quality torsion parameters = 33 0 48
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.104467942976D+03 0.1044679E+03 0.17E-05 0.16E-07
Stretch = 0.360205764851D+01 0.3602057E+01 0.67E-06 0.19E-06
Bend = 0.819471982393D+01 0.8194720E+01 0.44E-06 0.54E-07
Proper Torsion = 0.134952352135D+01 0.1349523E+01 0.45E-06 0.34E-06
Out-of-Plane = 0.917249365452D-02 0.9172494E-02 0.63E-10 0.68E-08
Stretch-bend = -0.226149963554D+00 -0.2261507E+00 0.70E-06 0.31E-05
Electrostatic = 0.620654317009D+02 0.6206543E+02 0.20E-05 0.32E-07
Van der Waals = 0.294731877513D+02 0.2947319E+02 0.13E-05 0.43E-07
Total Energy = 104.468 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[FOVRUD,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 2
Numbers of high, medium and low quality bend parameters = 52 0 9
Numbers of high, medium and low quality torsion parameters = 49 0 41
Interactions examined: 187 of 187 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.964801152837D+02 0.9648011E+02 0.51E-05 0.53E-07
Stretch = 0.344385108118D+01 0.3443851E+01 0.87E-07 0.25E-07
Bend = 0.154238874394D+02 0.1542389E+02 0.19E-06 0.12E-07
Proper Torsion = 0.190946743011D+01 0.1909465E+01 0.27E-05 0.14E-05
Out-of-Plane = 0.576232428048D-01 0.5762324E-01 0.20E-08 0.35E-07
Stretch-bend = 0.152875095926D+01 0.1528751E+01 0.18E-06 0.11E-06
Electrostatic = 0.405846314349D+02 0.4058463E+02 0.24E-05 0.59E-07
Van der Waals = 0.335319036960D+02 0.3353190E+02 0.14E-05 0.41E-07
Total Energy = 96.480 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FOWBEY,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 5
Numbers of high, medium and low quality bend parameters = 27 0 16
Numbers of high, medium and low quality torsion parameters = 19 0 43
Interactions examined: 130 of 130 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.278788937493D+02 0.2787889E+02 0.47E-05 0.17E-06
Stretch = 0.206556351887D+01 0.2065563E+01 0.79E-07 0.38E-07
Bend = 0.143782261156D+02 0.1437822E+02 0.46E-05 0.32E-06
Proper Torsion = -0.118357794204D+01 -0.1183578E+01 0.47E-07 0.40E-07
Out-of-Plane = 0.101359265868D-08 0.1013593E-08 0.11E-15 0.11E-06
Stretch-bend = -0.478464815562D-01 -0.4784517E-01 0.13E-05 0.27E-04
Electrostatic = -0.169725948667D+01 -0.1697259E+01 0.61E-07 0.36E-07
Van der Waals = 0.143637880240D+02 0.1436379E+02 0.37E-06 0.26E-07
Total Energy = 27.879 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[FOWPOW,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 2
Numbers of high, medium and low quality bend parameters = 36 0 11
Numbers of high, medium and low quality torsion parameters = 33 0 30
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.605595234449D+02 0.6055953E+02 0.49E-05 0.81E-07
Stretch = 0.383088343534D+01 0.3830883E+01 0.17E-06 0.45E-07
Bend = 0.167298639108D+02 0.1672987E+02 0.40E-05 0.24E-06
Proper Torsion = 0.505170768783D+01 0.5051708E+01 0.57E-07 0.11E-07
Out-of-Plane = 0.486068363680D-08 0.4860685E-08 0.66E-15 0.14E-06
Stretch-bend = 0.308658168255D+00 0.3086573E+00 0.91E-06 0.29E-05
Electrostatic = 0.264138135650D+01 0.2641381E+01 0.93E-07 0.35E-07
Van der Waals = 0.319970288813D+02 0.3199703E+02 0.24E-05 0.76E-07
Total Energy = 60.560 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[FOWVES,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 8 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 8
Numbers of high, medium and low quality bend parameters = 8 0 20
Numbers of high, medium and low quality torsion parameters = 4 0 36
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.743615329067D+01 -0.7436156E+01 0.25E-05 0.34E-06
Stretch = 0.301618827926D+00 0.3016188E+00 0.13E-07 0.45E-07
Bend = 0.933543935912D+01 0.9335437E+01 0.25E-05 0.27E-06
Proper Torsion = 0.806747953837D+00 0.8067483E+00 0.32E-06 0.39E-06
Out-of-Plane = 0.767794151030D-02 0.7677943E-02 0.10E-08 0.13E-06
Stretch-bend = 0.163609938552D-01 0.1636137E-01 0.37E-06 0.23E-04
Electrostatic = -0.270758141898D+02 -0.2707582E+02 0.90E-06 0.33E-07
Van der Waals = 0.917181582287D+01 0.9171816E+01 0.49E-07 0.54E-08
Total Energy = -7.436 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[FOWZAS,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 0
Numbers of high, medium and low quality bend parameters = 67 0 0
Numbers of high, medium and low quality torsion parameters = 121 0 4
Interactions examined: 224 of 224 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.419318418229D+02 0.4193185E+02 0.98E-06 0.23E-07
Stretch = 0.493995205906D+01 0.4939952E+01 0.16E-06 0.33E-07
Bend = 0.261196105081D+02 0.2611961E+02 0.68E-06 0.26E-07
Proper Torsion = 0.543362745206D+01 0.5433628E+01 0.63E-06 0.12E-06
Out-of-Plane = 0.277661894209D-01 0.2776619E-01 0.81E-09 0.29E-07
Stretch-bend = -0.241129229347D+01 -0.2411292E+01 0.69E-06 0.29E-06
Electrostatic = -0.129702654515D+02 -0.1297027E+02 0.10E-05 0.78E-07
Van der Waals = 0.207924433592D+02 0.2079244E+02 0.10E-05 0.50E-07
Total Energy = 41.932 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[FOYMAH,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 1
Numbers of high, medium and low quality bend parameters = 23 0 4
Numbers of high, medium and low quality torsion parameters = 24 0 12
Interactions examined: 81 of 81 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.487725521930D+01 -0.4877257E+01 0.21E-05 0.44E-06
Stretch = 0.166042480472D+01 0.1660425E+01 0.95E-07 0.57E-07
Bend = 0.115578413703D+01 0.1155784E+01 0.11E-06 0.97E-07
Proper Torsion = 0.665792039002D+01 0.6657919E+01 0.15E-05 0.22E-06
Out-of-Plane = 0.805554844132D-02 0.8055549E-02 0.67E-09 0.84E-07
Stretch-bend = -0.210334842892D+00 -0.2103351E+00 0.23E-06 0.11E-05
Electrostatic = -0.290673261319D+02 -0.2906733E+02 0.54E-06 0.19E-07
Van der Waals = 0.149182208753D+02 0.1491822E+02 0.36E-06 0.24E-07
Total Energy = -4.877 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FOYNUC,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 2 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 2 1
Numbers of high, medium and low quality bend parameters = 45 1 6
Numbers of high, medium and low quality torsion parameters = 43 0 36
Interactions examined: 160 of 160 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.539809104568D+02 0.5398091E+02 0.30E-05 0.56E-07
Stretch = 0.282239732707D+01 0.2822398E+01 0.38E-06 0.14E-06
Bend = 0.576646657040D+01 0.5766469E+01 0.15E-05 0.26E-06
Proper Torsion = -0.605692394054D+01 -0.6056924E+01 0.55E-06 0.91E-07
Out-of-Plane = 0.289071745998D-01 0.2890718E-01 0.36E-09 0.12E-07
Stretch-bend = -0.367947248078D+00 -0.3679479E+00 0.66E-06 0.18E-05
Electrostatic = 0.286254606912D+02 0.2862546E+02 0.10E-05 0.36E-07
Van der Waals = 0.231625498822D+02 0.2316255E+02 0.90E-07 0.39E-08
Total Energy = 53.981 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[FUCMIZ,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 3 1
Numbers of high, medium and low quality bend parameters = 13 2 6
Numbers of high, medium and low quality torsion parameters = 6 0 12
Interactions examined: 51 of 51 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.259302038049D+02 -0.2593020E+02 0.13E-05 0.51E-07
Stretch = 0.434454777509D+00 0.4344548E+00 0.86E-08 0.20E-07
Bend = 0.814291035957D+00 0.8142911E+00 0.84E-07 0.10E-06
Proper Torsion = -0.163356747670D+00 -0.1633566E+00 0.12E-06 0.71E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.936717016331D-01 -0.9367182E-01 0.11E-06 0.12E-05
Electrostatic = -0.331826749954D+02 -0.3318268E+02 0.59E-06 0.18E-07
Van der Waals = 0.626075382635D+01 0.6260754E+01 0.19E-06 0.31E-07
Total Energy = -25.930 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FUCMUL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 0 4
Numbers of high, medium and low quality bend parameters = 6 0 10
Numbers of high, medium and low quality torsion parameters = 0 0 20
Interactions examined: 47 of 47 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.183193058463D+02 0.1831930E+02 0.23E-05 0.13E-06
Stretch = 0.158249842225D+00 0.1582498E+00 0.21E-08 0.13E-07
Bend = 0.202389088709D+01 0.2023889E+01 0.23E-05 0.11E-05
Proper Torsion = 0.349949052063D-08 0.0000000E+00 0.35E-08 2.0
Out-of-Plane = 0.333368453346D-08 0.3333685E-08 0.13E-15 0.38E-07
Stretch-bend = -0.179138603246D-01 -0.1791421E-01 0.35E-06 0.19E-04
Electrostatic = 0.167200823615D+02 0.1672008E+02 0.10E-05 0.62E-07
Van der Waals = -0.565003391021D+00 -0.5650034E+00 0.56E-07 0.98E-07
Total Energy = 18.319 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[FUCTIG01,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 3 0
Numbers of high, medium and low quality bend parameters = 0 3 0
Interactions examined: 6 of 6 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.641461478209D+01 0.6414617E+01 0.23E-05 0.36E-06
Stretch = 0.168315401567D+00 0.1683154E+00 0.59E-08 0.35E-07
Bend = 0.657991054543D+01 0.6579913E+01 0.26E-05 0.39E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.225084421695D-09 0.2250845E-09 0.29E-16 0.13E-06
Stretch-bend = -0.333611165138D+00 -0.3336115E+00 0.35E-06 0.11E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 6.415 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[FUCWIJ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 0 2
Numbers of high, medium and low quality bend parameters = 53 0 11
Numbers of high, medium and low quality torsion parameters = 57 0 40
Interactions examined: 198 of 198 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.711969143342D+02 0.7119692E+02 0.34E-06 0.48E-08
Stretch = 0.244905565541D+01 0.2449055E+01 0.22E-06 0.91E-07
Bend = 0.996135780928D+01 0.9961364E+01 0.50E-05 0.50E-06
Proper Torsion = 0.136813349003D+02 0.1368133E+02 0.23E-05 0.17E-06
Out-of-Plane = 0.283720106644D-02 0.2837201E-02 0.18E-09 0.65E-07
Stretch-bend = 0.174858433895D+00 0.1748582E+00 0.28E-06 0.16E-05
Electrostatic = 0.189139113104D+02 0.1891391E+02 0.14E-05 0.74E-07
Van der Waals = 0.260135590238D+02 0.2601356E+02 0.16E-05 0.61E-07
Total Energy = 71.197 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FUCWOP,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 4
Numbers of high, medium and low quality bend parameters = 26 0 16
Numbers of high, medium and low quality torsion parameters = 14 0 46
Interactions examined: 129 of 129 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.333546230162D+02 -0.3335463E+02 0.27E-05 0.81E-07
Stretch = 0.283562664168D+01 0.2835627E+01 0.40E-07 0.14E-07
Bend = 0.104186001029D+02 0.1041860E+02 0.97E-06 0.94E-07
Proper Torsion = 0.220375296003D+01 0.2203752E+01 0.14E-05 0.63E-06
Out-of-Plane = 0.383581182912D+00 0.3835813E+00 0.68E-07 0.18E-06
Stretch-bend = 0.122119073411D+01 0.1221191E+01 0.16E-06 0.13E-06
Electrostatic = -0.851723076522D+02 -0.8517231E+02 0.54E-05 0.63E-07
Van der Waals = 0.347549330144D+02 0.3475493E+02 0.61E-06 0.18E-07
Total Energy = -33.355 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[FUDPOJ,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 6 0 5
Numbers of high, medium and low quality torsion parameters = 4 0 9
Interactions examined: 32 of 32 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.992905401607D+02 0.9929054E+02 0.24E-05 0.25E-07
Stretch = 0.197247221329D+00 0.1972472E+00 0.74E-09 0.37E-08
Bend = 0.373643528678D+01 0.3736439E+01 0.39E-05 0.11E-05
Proper Torsion = 0.330585374777D+02 0.3305854E+02 0.48E-05 0.14E-06
Out-of-Plane = 0.262673285890D+02 0.2626733E+02 0.33E-06 0.12E-07
Stretch-bend = -0.178482736155D+00 -0.1784829E+00 0.18E-06 0.10E-05
Electrostatic = 0.341500137769D+02 0.3415001E+02 0.81E-06 0.24E-07
Van der Waals = 0.205946054510D+01 0.2059461E+01 0.95E-07 0.46E-07
Total Energy = 99.291 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FUDXUX,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 2 0
Numbers of high, medium and low quality bend parameters = 15 2 2
Numbers of high, medium and low quality torsion parameters = 15 0 3
Interactions examined: 48 of 48 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.146669812483D+02 0.1466698E+02 0.15E-05 0.99E-07
Stretch = 0.327255210654D+00 0.3272552E+00 0.86E-08 0.26E-07
Bend = 0.133004587709D+01 0.1330045E+01 0.12E-05 0.94E-06
Proper Torsion = 0.123068405523D+00 0.1230685E+00 0.54E-07 0.44E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.146712112963D+00 0.1467122E+00 0.12E-06 0.79E-06
Electrostatic = 0.101999321435D+02 0.1019993E+02 0.45E-07 0.44E-08
Van der Waals = 0.253996749859D+01 0.2539968E+01 0.38E-07 0.15E-07
Total Energy = 14.667 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[FUFDIT,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 1
Numbers of high, medium and low quality bend parameters = 30 0 3
Numbers of high, medium and low quality torsion parameters = 36 0 13
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.617147741024D+02 -0.6171477E+02 0.66E-05 0.11E-06
Stretch = 0.147958898611D+01 0.1479589E+01 0.24E-06 0.16E-06
Bend = 0.775078197810D+01 0.7750782E+01 0.44E-06 0.57E-07
Proper Torsion = 0.668031831411D+01 0.6680319E+01 0.52E-06 0.78E-07
Out-of-Plane = -0.168738307658D+01 -0.1687383E+01 0.21E-07 0.12E-07
Stretch-bend = 0.302257473401D+00 0.3022565E+00 0.98E-06 0.32E-05
Electrostatic = -0.893194786432D+02 -0.8931948E+02 0.23E-05 0.25E-07
Van der Waals = 0.130791408656D+02 0.1307914E+02 0.20E-06 0.15E-07
Total Energy = -61.715 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FUGWIN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 4
Numbers of high, medium and low quality bend parameters = 44 0 15
Numbers of high, medium and low quality torsion parameters = 45 0 45
Interactions examined: 183 of 183 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.881520713719D+01 -0.8815209E+01 0.23E-05 0.26E-06
Stretch = 0.258987831005D+01 0.2589878E+01 0.11E-07 0.41E-08
Bend = 0.928476717245D+01 0.9284767E+01 0.22E-07 0.23E-08
Proper Torsion = 0.919568351616D+01 0.9195682E+01 0.19E-05 0.21E-06
Out-of-Plane = 0.306530889144D+00 0.3065308E+00 0.56E-07 0.18E-06
Stretch-bend = -0.525599316076D+00 -0.5255997E+00 0.34E-06 0.65E-06
Electrostatic = -0.522749579318D+02 -0.5227496E+02 0.16E-05 0.31E-07
Van der Waals = 0.226084902228D+02 0.2260849E+02 0.23E-06 0.10E-07
Total Energy = -8.815 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[FUHFAP,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 0
Numbers of high, medium and low quality bend parameters = 14 0 3
Numbers of high, medium and low quality torsion parameters = 0 0 10
Interactions examined: 38 of 38 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.157171844841D+02 0.1571718E+02 0.14E-05 0.87E-07
Stretch = 0.582620882366D-01 0.5826208E-01 0.46E-08 0.78E-07
Bend = 0.819504591139D+00 0.8195037E+00 0.93E-06 0.11E-05
Proper Torsion = -0.399563580917D+01 -0.3995636E+01 0.18E-06 0.44E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.938131252876D-01 0.9381305E-01 0.86E-07 0.92E-06
Electrostatic = 0.156197217885D+02 0.1561972E+02 0.13E-05 0.85E-07
Van der Waals = 0.312151870013D+01 0.3121519E+01 0.88E-07 0.28E-07
Total Energy = 15.717 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FUHSEG,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 1
Numbers of high, medium and low quality bend parameters = 21 4 3
Numbers of high, medium and low quality torsion parameters = 28 3 5
Interactions examined: 83 of 83 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.227212277693D+02 0.2272123E+02 0.20E-05 0.89E-07
Stretch = 0.162732120581D+01 0.1627321E+01 0.82E-07 0.50E-07
Bend = 0.487064424872D+01 0.4870642E+01 0.25E-05 0.52E-06
Proper Torsion = 0.576935947484D+01 0.5769360E+01 0.11E-06 0.20E-07
Out-of-Plane = 0.156117548253D-01 0.1561175E-01 0.95E-10 0.61E-08
Stretch-bend = 0.230121334721D+00 0.2301226E+00 0.12E-05 0.53E-05
Electrostatic = -0.131205378328D+02 -0.1312054E+02 0.75E-07 0.57E-08
Van der Waals = 0.233287075832D+02 0.2332871E+02 0.27E-05 0.12E-06
Total Energy = 22.721 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[FULRAF,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 2
Numbers of high, medium and low quality bend parameters = 47 0 10
Numbers of high, medium and low quality torsion parameters = 54 0 31
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.989774224215D+02 0.9897742E+02 0.54E-05 0.55E-07
Stretch = 0.252791440478D+01 0.2527915E+01 0.12E-06 0.47E-07
Bend = 0.795255840042D+01 0.7952557E+01 0.18E-05 0.23E-06
Proper Torsion = 0.178464413743D+02 0.1784644E+02 0.20E-05 0.11E-06
Out-of-Plane = -0.411092125873D+00 -0.4110922E+00 0.65E-08 0.16E-07
Stretch-bend = 0.534469645054D+00 0.5344703E+00 0.62E-06 0.12E-05
Electrostatic = 0.557040408817D+02 0.5570404E+02 0.35E-06 0.64E-08
Van der Waals = 0.148230898410D+02 0.1482309E+02 0.24E-06 0.16E-07
Total Energy = 98.977 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FUNSIQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #6 is doubly bonded to atom S #1
-- O #7 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 7 0
Numbers of high, medium and low quality bend parameters = 17 11 3
Numbers of high, medium and low quality torsion parameters = 16 5 14
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.671150480979D+02 -0.6711504E+02 0.12E-04 0.18E-06
Stretch = 0.147895529548D+01 0.1478955E+01 0.27E-07 0.18E-07
Bend = 0.112331470923D+02 0.1123316E+02 0.91E-05 0.81E-06
Proper Torsion = 0.151714311201D+00 0.1517141E+00 0.24E-06 0.16E-05
Out-of-Plane = 0.434437863751D+00 0.4344378E+00 0.23E-07 0.52E-07
Stretch-bend = -0.162518662760D+01 -0.1625188E+01 0.17E-05 0.11E-05
Electrostatic = -0.902016813637D+02 -0.9020168E+02 0.17E-05 0.19E-07
Van der Waals = 0.114135653307D+02 0.1141357E+02 0.30E-06 0.27E-07
Total Energy = -67.115 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FUNXOB,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 1
Numbers of high, medium and low quality bend parameters = 37 0 4
Numbers of high, medium and low quality torsion parameters = 36 0 17
Interactions examined: 120 of 120 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.548902249939D+02 0.5489022E+02 0.44E-05 0.79E-07
Stretch = 0.193753271865D+01 0.1937533E+01 0.18E-06 0.95E-07
Bend = 0.930701121136D+01 0.9307014E+01 0.23E-05 0.25E-06
Proper Torsion = 0.541364366372D+01 0.5413640E+01 0.32E-05 0.58E-06
Out-of-Plane = 0.270227049823D-01 0.2702271E-01 0.50E-09 0.19E-07
Stretch-bend = 0.248954414965D+00 0.2489540E+00 0.40E-06 0.16E-05
Electrostatic = 0.140338000574D+02 0.1403380E+02 0.89E-06 0.63E-07
Van der Waals = 0.239222602228D+02 0.2392226E+02 0.62E-07 0.26E-08
Total Energy = 54.890 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[FUPJUV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 4
Numbers of high, medium and low quality bend parameters = 43 0 10
Numbers of high, medium and low quality torsion parameters = 39 0 33
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.812776900762D+02 0.8127769E+02 0.46E-05 0.57E-07
Stretch = 0.316083260662D+01 0.3160832E+01 0.44E-06 0.14E-06
Bend = 0.124436251846D+02 0.1244363E+02 0.31E-05 0.25E-06
Proper Torsion = 0.884136023884D+00 0.8841361E+00 0.57E-07 0.64E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.157645680364D+00 0.1576460E+00 0.29E-06 0.18E-05
Electrostatic = 0.393478340985D+02 0.3934783E+02 0.24E-05 0.60E-07
Van der Waals = 0.252836164823D+02 0.2528362E+02 0.14E-05 0.54E-07
Total Energy = 81.278 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FUPKIK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #11 from 4 atoms ---
-- O #12 is doubly bonded to atom S #11
-- O #13 is doubly bonded to atom S #11
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 4 1
Numbers of high, medium and low quality bend parameters = 23 9 4
Numbers of high, medium and low quality torsion parameters = 8 9 30
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.380233620461D+02 -0.3802337E+02 0.84E-06 0.22E-07
Stretch = 0.151233189863D+01 0.1512332E+01 0.55E-07 0.37E-07
Bend = 0.280472994077D+01 0.2804729E+01 0.12E-05 0.43E-06
Proper Torsion = 0.222040649017D+01 0.2220406E+01 0.43E-06 0.20E-06
Out-of-Plane = 0.978971943463D-01 0.9789719E-01 0.20E-10 0.21E-09
Stretch-bend = -0.574787229661D+00 -0.5747874E+00 0.89E-07 0.15E-06
Electrostatic = -0.583177900986D+02 -0.5831779E+02 0.29E-05 0.50E-07
Van der Waals = 0.142338497582D+02 0.1423385E+02 0.23E-06 0.16E-07
Total Energy = -38.023 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[FUPKOQ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 7
Numbers of high, medium and low quality bend parameters = 32 0 21
Numbers of high, medium and low quality torsion parameters = 8 0 62
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.676803345937D+02 0.6768033E+02 0.62E-05 0.92E-07
Stretch = 0.253715400003D+01 0.2537155E+01 0.91E-06 0.36E-06
Bend = 0.155776426705D+02 0.1557764E+02 0.21E-05 0.14E-06
Proper Torsion = 0.424045684297D+01 0.4240457E+01 0.26E-06 0.62E-07
Out-of-Plane = -0.579543701880D+00 -0.5795437E+00 0.79E-08 0.14E-07
Stretch-bend = 0.258898143496D+00 0.2588983E+00 0.14E-06 0.56E-06
Electrostatic = 0.223478669721D+02 0.2234787E+02 0.99E-06 0.44E-07
Van der Waals = 0.232978596666D+02 0.2329786E+02 0.24E-05 0.10E-06
Total Energy = 67.680 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[FUPTOZ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 2 2
Numbers of high, medium and low quality bend parameters = 23 2 8
Numbers of high, medium and low quality torsion parameters = 10 0 28
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.111638523196D+03 0.1116385E+03 0.39E-05 0.35E-07
Stretch = 0.537165473786D+01 0.5371655E+01 0.25E-06 0.46E-07
Bend = 0.932393604154D+01 0.9323936E+01 0.15E-05 0.16E-06
Proper Torsion = 0.374478321280D+01 0.3744783E+01 0.19E-06 0.50E-07
Out-of-Plane = 0.249642586459D-10 0.2496426E-10 0.55E-18 0.22E-07
Stretch-bend = -0.155465283674D+00 -0.1554644E+00 0.84E-06 0.54E-05
Electrostatic = 0.711753285337D+02 0.7117533E+02 0.50E-05 0.71E-07
Van der Waals = 0.221782859541D+02 0.2217829E+02 0.23E-05 0.10E-06
Total Energy = 111.639 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[FUPZEV,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 1
Numbers of high, medium and low quality bend parameters = 52 0 13
Numbers of high, medium and low quality torsion parameters = 53 0 46
Interactions examined: 198 of 198 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.246197127826D+02 0.2461971E+02 0.38E-05 0.15E-06
Stretch = 0.292134102053D+01 0.2921341E+01 0.16E-06 0.55E-07
Bend = 0.928988991992D+01 0.9289886E+01 0.34E-05 0.37E-06
Proper Torsion = 0.275726101374D+01 0.2757262E+01 0.26E-06 0.95E-07
Out-of-Plane = 0.176818122080D-01 0.1768181E-01 0.25E-08 0.14E-06
Stretch-bend = -0.933084894499D+00 -0.9330845E+00 0.41E-06 0.44E-06
Electrostatic = -0.297326784575D+01 -0.2973268E+01 0.52E-07 0.18E-07
Van der Waals = 0.135398917565D+02 0.1353989E+02 0.44E-06 0.33E-07
Total Energy = 24.620 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[FUSPEO,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 1 0
Numbers of high, medium and low quality bend parameters = 7 2 0
Numbers of high, medium and low quality torsion parameters = 6 0 2
Interactions examined: 24 of 24 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.130439052983D+01 0.1304393E+01 0.20E-05 0.16E-05
Stretch = 0.195336552818D+00 0.1953366E+00 0.17E-07 0.88E-07
Bend = 0.383756939459D+01 0.3837571E+01 0.13E-05 0.33E-06
Proper Torsion = -0.884999988556D+00 -0.8850000E+00 0.58E-07 0.65E-07
Out-of-Plane = 0.289227734069D-09 0.2892278E-09 0.47E-16 0.16E-06
Stretch-bend = -0.176145799370D+00 -0.1761452E+00 0.57E-06 0.33E-05
Electrostatic = -0.456882910052D+01 -0.4568829E+01 0.52E-06 0.11E-06
Van der Waals = 0.290145947058D+01 0.2901459E+01 0.15E-07 0.52E-08
Total Energy = 1.304 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[FUTCEC,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 2
Numbers of high, medium and low quality bend parameters = 31 0 14
Numbers of high, medium and low quality torsion parameters = 20 0 46
Interactions examined: 137 of 137 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.633373908180D+02 0.6333739E+02 0.39E-05 0.62E-07
Stretch = 0.249496449288D+01 0.2494965E+01 0.11E-06 0.43E-07
Bend = 0.126866483987D+02 0.1268666E+02 0.57E-05 0.45E-06
Proper Torsion = 0.217733138326D+01 0.2177331E+01 0.64E-07 0.30E-07
Out-of-Plane = -0.111458597232D-02 -0.1114586E-02 0.16E-09 0.15E-06
Stretch-bend = -0.362845354999D+00 -0.3628457E+00 0.36E-06 0.10E-05
Electrostatic = 0.252717628439D+02 0.2527176E+02 0.19E-05 0.75E-07
Van der Waals = 0.210706436403D+02 0.2107064E+02 0.74E-06 0.35E-07
Total Energy = 63.337 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[FUTZEZ,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 4 0
Numbers of high, medium and low quality bend parameters = 6 6 1
Numbers of high, medium and low quality torsion parameters = 0 0 6
Interactions examined: 27 of 27 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.861143339796D+01 -0.8611434E+01 0.58E-06 0.68E-07
Stretch = 0.123381763631D-01 0.1233818E-01 0.65E-11 0.53E-09
Bend = 0.582211817365D+00 0.5822110E+00 0.80E-06 0.14E-05
Proper Torsion = 0.846583764129D-03 0.8465842E-03 0.33E-09 0.39E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.118029417651D-01 0.1180282E-01 0.12E-06 0.10E-04
Electrostatic = -0.123670819066D+02 -0.1236708E+02 0.26E-06 0.21E-07
Van der Waals = 0.314844898941D+01 0.3148449E+01 0.45E-07 0.14E-07
Total Energy = -8.611 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[FUVDOP,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 3 IS A 3-MEMBERED RING
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 4 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 0 3
Numbers of high, medium and low quality bend parameters = 66 0 9
Numbers of high, medium and low quality torsion parameters = 81 0 33
Interactions examined: 228 of 228 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.285476730927D+02 0.2854767E+02 0.85E-05 0.30E-06
Stretch = 0.266833492946D+01 0.2668335E+01 0.31E-07 0.12E-07
Bend = 0.207696938836D+02 0.2076969E+02 0.62E-05 0.30E-06
Proper Torsion = -0.294479238823D+00 -0.2944794E+00 0.19E-06 0.65E-06
Out-of-Plane = 0.134877978749D-01 0.1348780E-01 0.29E-09 0.21E-07
Stretch-bend = 0.180327167468D+00 0.1803268E+00 0.41E-06 0.23E-05
Electrostatic = -0.184950777828D+02 -0.1849508E+02 0.65E-06 0.35E-07
Van der Waals = 0.237053863360D+02 0.2370539E+02 0.11E-05 0.48E-07
Total Energy = 28.548 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[FUVMUE,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 4 0
Numbers of high, medium and low quality bend parameters = 50 4 2
Numbers of high, medium and low quality torsion parameters = 52 6 8
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.557814911967D+02 0.5578149E+02 0.87E-06 0.16E-07
Stretch = 0.171236938928D+01 0.1712369E+01 0.67E-07 0.39E-07
Bend = 0.946058973594D+01 0.9460591E+01 0.16E-05 0.17E-06
Proper Torsion = 0.176403315314D+01 0.1764031E+01 0.23E-05 0.13E-05
Out-of-Plane = -0.456803435303D+00 -0.4568035E+00 0.36E-07 0.78E-07
Stretch-bend = 0.646239421497D+00 0.6462398E+00 0.40E-06 0.61E-06
Electrostatic = 0.251786451665D+02 0.2517864E+02 0.99E-06 0.39E-07
Van der Waals = 0.174764177657D+02 0.1747642E+02 0.22E-06 0.13E-07
Total Energy = 55.781 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[FUVNEP,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 41 0 0
Numbers of high, medium and low quality bend parameters = 66 0 3
Numbers of high, medium and low quality torsion parameters = 72 0 16
Interactions examined: 198 of 198 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.729097103977D+02 0.7290971E+02 0.43E-05 0.59E-07
Stretch = 0.442701573835D+01 0.4427015E+01 0.91E-06 0.21E-06
Bend = 0.151570549068D+02 0.1515706E+02 0.48E-05 0.31E-06
Proper Torsion = 0.118259887947D+02 0.1182599E+02 0.98E-06 0.83E-07
Out-of-Plane = -0.403947717415D+00 -0.4039477E+00 0.23E-07 0.58E-07
Stretch-bend = 0.117575537866D+01 0.1175754E+01 0.17E-05 0.14E-05
Electrostatic = -0.145983430047D+02 -0.1459834E+02 0.11E-06 0.75E-08
Van der Waals = 0.553261863013D+02 0.5532618E+02 0.30E-05 0.54E-07
Total Energy = 72.910 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[FUVXOJ,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 1
Numbers of high, medium and low quality bend parameters = 27 0 5
Numbers of high, medium and low quality torsion parameters = 30 0 9
Interactions examined: 92 of 92 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.754984983144D+02 0.7549850E+02 0.63E-05 0.84E-07
Stretch = 0.155443472735D+01 0.1554435E+01 0.17E-06 0.11E-06
Bend = 0.122761797829D+02 0.1227618E+02 0.14E-05 0.12E-06
Proper Torsion = 0.244909769224D+01 0.2449098E+01 0.18E-06 0.73E-07
Out-of-Plane = 0.428220134872D-01 0.4282201E-01 0.11E-08 0.25E-07
Stretch-bend = 0.282083806424D+00 0.2820847E+00 0.87E-06 0.31E-05
Electrostatic = 0.356899655076D+02 0.3568996E+02 0.12E-05 0.34E-07
Van der Waals = 0.232039147843D+02 0.2320391E+02 0.14E-06 0.61E-08
Total Energy = 75.499 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[FUWMOZ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #7 from 4 atoms ---
-- O #8 is doubly bonded to atom S #7
-- O #9 is doubly bonded to atom S #7
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 8 0
Numbers of high, medium and low quality bend parameters = 27 16 3
Numbers of high, medium and low quality torsion parameters = 29 20 15
Interactions examined: 137 of 137 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.206646566433D+03 -0.2066466E+03 0.21E-04 0.10E-06
Stretch = 0.286290513097D+01 0.2862906E+01 0.37E-06 0.13E-06
Bend = 0.876266114255D+01 0.8762664E+01 0.27E-05 0.31E-06
Proper Torsion = 0.193626858371D+02 0.1936269E+02 0.22E-05 0.12E-06
Out-of-Plane = 0.410364800073D-02 0.4103648E-02 0.99E-11 0.24E-08
Stretch-bend = -0.249100024715D+00 -0.2491020E+00 0.20E-05 0.80E-05
Electrostatic = -0.255632413864D+03 -0.2556324E+03 0.19E-05 0.75E-08
Van der Waals = 0.182425916967D+02 0.1824259E+02 0.16E-06 0.88E-08
Total Energy = -206.647 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[FUWTUM,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 4 5
Numbers of high, medium and low quality bend parameters = 21 8 15
Numbers of high, medium and low quality torsion parameters = 27 2 42
Interactions examined: 137 of 137 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.325540609574D+02 0.3255406E+02 0.93E-06 0.29E-07
Stretch = 0.172927831382D+01 0.1729278E+01 0.12E-07 0.71E-08
Bend = 0.603542148370D+01 0.6035421E+01 0.59E-06 0.98E-07
Proper Torsion = 0.429305955519D+01 0.4293059E+01 0.68E-06 0.16E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.137671617916D+00 0.1376720E+00 0.36E-06 0.26E-05
Electrostatic = 0.118457403222D+02 0.1184574E+02 0.96E-06 0.81E-07
Van der Waals = 0.851288966462D+01 0.8512890E+01 0.20E-06 0.23E-07
Total Energy = 32.554 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[FUXXAX,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- O #3 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 3 1
Numbers of high, medium and low quality bend parameters = 42 3 4
Numbers of high, medium and low quality torsion parameters = 51 0 9
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.360411017507D+03 -0.3604110E+03 0.68E-05 0.19E-07
Stretch = 0.415245534657D+01 0.4152456E+01 0.46E-06 0.11E-06
Bend = 0.323181606351D+02 0.3231816E+02 0.42E-05 0.13E-06
Proper Torsion = -0.276444553466D+01 -0.2764446E+01 0.49E-06 0.18E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.155922345195D+01 -0.1559223E+01 0.28E-06 0.18E-06
Electrostatic = -0.440714564944D+03 -0.4407146E+03 0.26E-04 0.60E-07
Van der Waals = 0.481566004421D+02 0.4815660E+02 0.33E-05 0.69E-07
Total Energy = -360.411 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[FUXZED,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 4
Numbers of high, medium and low quality bend parameters = 20 1 13
Numbers of high, medium and low quality torsion parameters = 10 0 20
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.112130206008D+02 -0.1121302E+02 0.35E-05 0.32E-06
Stretch = 0.229441199958D+00 0.2294412E+00 0.19E-07 0.83E-07
Bend = 0.686415070608D+01 0.6864147E+01 0.45E-05 0.65E-06
Proper Torsion = 0.665962657541D+01 0.6659627E+01 0.39E-06 0.58E-07
Out-of-Plane = 0.332766301772D-02 0.3327663E-02 0.39E-10 0.12E-07
Stretch-bend = 0.262054721955D+00 0.2620549E+00 0.23E-06 0.87E-06
Electrostatic = -0.402557490652D+02 -0.4025575E+02 0.32E-06 0.79E-08
Van der Waals = 0.150241275980D+02 0.1502413E+02 0.59E-06 0.39E-07
Total Energy = -11.213 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[GADHEY,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 0 1
Numbers of high, medium and low quality bend parameters = 57 0 6
Numbers of high, medium and low quality torsion parameters = 62 0 22
Interactions examined: 183 of 183 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.435138768192D+02 0.4351388E+02 0.10E-05 0.24E-07
Stretch = 0.750034775737D+01 0.7500348E+01 0.33E-06 0.44E-07
Bend = 0.529403314078D+01 0.5294034E+01 0.39E-06 0.73E-07
Proper Torsion = 0.143230409004D+02 0.1432304E+02 0.89E-06 0.62E-07
Out-of-Plane = -0.904529987799D+00 -0.9045300E+00 0.97E-09 0.11E-08
Stretch-bend = -0.208567959266D+00 -0.2085664E+00 0.16E-05 0.75E-05
Electrostatic = -0.295468403613D+02 -0.2954684E+02 0.16E-05 0.54E-07
Van der Waals = 0.470563933290D+02 0.4705640E+02 0.66E-06 0.14E-07
Total Energy = 43.514 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[GAFNUW,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 2 1
Numbers of high, medium and low quality bend parameters = 56 1 4
Numbers of high, medium and low quality torsion parameters = 70 0 26
Interactions examined: 190 of 190 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.487952080663D+02 0.4879521E+02 0.37E-05 0.76E-07
Stretch = 0.480672958969D+01 0.4806730E+01 0.20E-06 0.42E-07
Bend = 0.330134893280D+02 0.3301349E+02 0.56E-06 0.17E-07
Proper Torsion = 0.658346851344D+01 0.6583467E+01 0.10E-05 0.16E-06
Out-of-Plane = 0.333132777026D+00 0.3331328E+00 0.26E-07 0.79E-07
Stretch-bend = -0.232150506038D+01 -0.2321504E+01 0.12E-05 0.51E-06
Electrostatic = -0.226604451766D+02 -0.2266044E+02 0.92E-06 0.40E-07
Van der Waals = 0.290403380952D+02 0.2904034E+02 0.42E-06 0.14E-07
Total Energy = 48.795 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[GAHPIO,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 0
Numbers of high, medium and low quality bend parameters = 35 0 0
Numbers of high, medium and low quality torsion parameters = 41 0 3
Interactions examined: 100 of 100 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.266597728865D+02 0.2665977E+02 0.14E-07 0.51E-09
Stretch = 0.119494457020D+01 0.1194945E+01 0.19E-06 0.16E-06
Bend = 0.595946734164D+01 0.5959469E+01 0.15E-05 0.25E-06
Proper Torsion = -0.393783457886D+00 -0.3937830E+00 0.48E-06 0.12E-05
Out-of-Plane = -0.112951774009D+01 -0.1129518E+01 0.54E-07 0.47E-07
Stretch-bend = 0.487423780144D+00 0.4874237E+00 0.32E-07 0.66E-07
Electrostatic = 0.100594550938D+02 0.1005945E+02 0.18E-06 0.17E-07
Van der Waals = 0.104817832987D+02 0.1048178E+02 0.39E-06 0.37E-07
Total Energy = 26.660 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[GAJTEQ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 3 3
Numbers of high, medium and low quality bend parameters = 11 3 10
Numbers of high, medium and low quality torsion parameters = 12 0 18
Interactions examined: 69 of 69 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.567707206212D+02 -0.5677073E+02 0.46E-05 0.82E-07
Stretch = 0.114681423139D+01 0.1146814E+01 0.12E-06 0.11E-06
Bend = 0.559022622592D+01 0.5590223E+01 0.34E-05 0.61E-06
Proper Torsion = 0.189838388647D-01 0.1898348E-01 0.36E-06 0.19E-04
Out-of-Plane = 0.498282728269D-02 0.4982828E-02 0.41E-09 0.83E-07
Stretch-bend = -0.738275488612D+00 -0.7382750E+00 0.50E-06 0.67E-06
Electrostatic = -0.799001735183D+02 -0.7990018E+02 0.35E-05 0.44E-07
Van der Waals = 0.171067212623D+02 0.1710672E+02 0.62E-06 0.36E-07
Total Energy = -56.771 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[GAKGOO,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 0
Numbers of high, medium and low quality bend parameters = 48 0 7
Numbers of high, medium and low quality torsion parameters = 47 0 31
Interactions examined: 163 of 163 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.267701823609D+01 0.2677022E+01 0.37E-05 0.14E-05
Stretch = 0.234000293485D+01 0.2340003E+01 0.79E-07 0.34E-07
Bend = 0.391727942678D+02 0.3917280E+02 0.77E-05 0.20E-06
Proper Torsion = -0.110890607812D+02 -0.1108906E+02 0.96E-06 0.86E-07
Out-of-Plane = -0.360568802247D-01 -0.3605688E-01 0.34E-08 0.95E-07
Stretch-bend = -0.105141907956D+01 -0.1051419E+01 0.42E-06 0.40E-06
Electrostatic = -0.377819819064D+02 -0.3778198E+02 0.52E-06 0.14E-07
Van der Waals = 0.111227396808D+02 0.1112274E+02 0.84E-06 0.76E-07
Total Energy = 2.677 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[GAKNEL,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 2 2
Numbers of high, medium and low quality bend parameters = 14 1 9
Numbers of high, medium and low quality torsion parameters = 4 0 30
Interactions examined: 74 of 74 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.428317583651D+02 0.4283176E+02 0.18E-05 0.41E-07
Stretch = 0.318625011771D+01 0.3186250E+01 0.92E-07 0.29E-07
Bend = 0.201465433072D+02 0.2014654E+02 0.55E-05 0.27E-06
Proper Torsion = 0.375281344007D+01 0.3752814E+01 0.10E-06 0.27E-07
Out-of-Plane = 0.698511027579D-01 0.6985109E-01 0.17E-07 0.25E-06
Stretch-bend = -0.283801522518D+01 -0.2838014E+01 0.11E-05 0.39E-06
Electrostatic = 0.335642052945D+01 0.3356421E+01 0.12E-07 0.37E-08
Van der Waals = 0.151578950931D+02 0.1515790E+02 0.49E-08 0.32E-09
Total Energy = 42.832 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[GAKNIP,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 2
Numbers of high, medium and low quality bend parameters = 21 6 9
Numbers of high, medium and low quality torsion parameters = 18 4 26
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.125581071391D+02 0.1255810E+02 0.45E-05 0.36E-06
Stretch = 0.353655345223D+00 0.3536553E+00 0.37E-07 0.10E-06
Bend = 0.388626995952D+01 0.3886266E+01 0.35E-05 0.90E-06
Proper Torsion = -0.109435130949D+01 -0.1094353E+01 0.12E-05 0.11E-05
Out-of-Plane = 0.735698223293D-02 0.7356983E-02 0.45E-09 0.61E-07
Stretch-bend = 0.341332274381D+00 0.3413323E+00 0.42E-07 0.12E-06
Electrostatic = -0.160467892782D+00 -0.1604679E+00 0.10E-09 0.64E-09
Van der Waals = 0.922431178001D+01 0.9224312E+01 0.49E-07 0.53E-08
Total Energy = 12.558 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[GAKPEN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #11 is doubly bonded to atom S #1
-- O #12 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 3 1
Numbers of high, medium and low quality bend parameters = 26 5 5
Numbers of high, medium and low quality torsion parameters = 28 7 15
Interactions examined: 107 of 107 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.371012823255D+02 0.3710129E+02 0.17E-05 0.46E-07
Stretch = 0.149140620994D+01 0.1491406E+01 0.76E-08 0.51E-08
Bend = 0.997315804998D+01 0.9973161E+01 0.17E-05 0.17E-06
Proper Torsion = -0.655573472529D+01 -0.6555735E+01 0.91E-07 0.14E-07
Out-of-Plane = 0.123217203235D-08 0.1232172E-08 0.13E-17 0.10E-08
Stretch-bend = -0.393820984117D+00 -0.3938201E+00 0.88E-06 0.22E-05
Electrostatic = 0.194806983693D+02 0.1948070E+02 0.74E-06 0.38E-07
Van der Waals = 0.131055754045D+02 0.1310558E+02 0.16E-06 0.12E-07
Total Energy = 37.101 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[GAKTAN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 6
Numbers of high, medium and low quality bend parameters = 12 0 15
Numbers of high, medium and low quality torsion parameters = 3 0 37
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.751521291436D+02 0.7515212E+02 0.66E-05 0.88E-07
Stretch = 0.981621994666D+01 0.9816218E+01 0.25E-05 0.26E-06
Bend = 0.900942609782D+02 0.9009426E+02 0.74E-05 0.83E-07
Proper Torsion = 0.257758316105D-08 0.0000000E+00 0.26E-08 2.0
Out-of-Plane = 0.804935459595D-09 0.8049354E-09 0.63E-16 0.79E-07
Stretch-bend = -0.215440470174D+02 -0.2154404E+02 0.44E-05 0.21E-06
Electrostatic = -0.244535464695D+01 -0.2445355E+01 0.53E-07 0.22E-07
Van der Waals = -0.768950120202D+00 -0.7689501E+00 0.15E-07 0.20E-07
Total Energy = 75.152 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[GANHUY,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 3
Numbers of high, medium and low quality bend parameters = 3 0 10
Numbers of high, medium and low quality torsion parameters = 1 0 17
Interactions examined: 40 of 40 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.607319726634D+02 0.6073198E+02 0.29E-05 0.48E-07
Stretch = 0.102457070655D+01 0.1024571E+01 0.30E-08 0.30E-08
Bend = 0.146613154108D+02 0.1466132E+02 0.15E-05 0.10E-06
Proper Torsion = -0.669999769043D-01 -0.6699998E-01 0.24E-08 0.36E-07
Out-of-Plane = 0.270565442083D-08 0.2705655E-08 0.17E-15 0.62E-07
Stretch-bend = -0.179447269202D+01 -0.1794473E+01 0.48E-06 0.27E-06
Electrostatic = 0.465389051472D+02 0.4653891E+02 0.95E-06 0.20E-07
Van der Waals = 0.368654065104D+00 0.3686541E+00 0.37E-07 0.10E-06
Total Energy = 60.732 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[GAPMEP,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #3 is doubly bonded to atom S #2
-- O #4 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 3 2
Numbers of high, medium and low quality bend parameters = 19 5 6
Numbers of high, medium and low quality torsion parameters = 24 7 13
Interactions examined: 92 of 92 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.586836662131D+02 0.5868367E+02 0.16E-07 0.28E-09
Stretch = 0.142503455357D+01 0.1425035E+01 0.89E-07 0.62E-07
Bend = 0.107208299366D+02 0.1072083E+02 0.27E-07 0.25E-08
Proper Torsion = -0.505363270589D+01 -0.5053633E+01 0.30E-07 0.60E-08
Out-of-Plane = 0.132099476515D-08 0.1320995E-08 0.12E-15 0.89E-07
Stretch-bend = -0.436517688922D+00 -0.4365173E+00 0.42E-06 0.96E-06
Electrostatic = 0.397910865216D+02 0.3979108E+02 0.22E-05 0.56E-07
Van der Waals = 0.122368655948D+02 0.1223687E+02 0.55E-06 0.45E-07
Total Energy = 58.684 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[GAVKOD,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 5
Numbers of high, medium and low quality bend parameters = 6 0 14
Numbers of high, medium and low quality torsion parameters = 0 0 23
Interactions examined: 56 of 56 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.891874569070D+02 0.8918746E+02 0.49E-05 0.55E-07
Stretch = 0.161756400186D+00 0.1617564E+00 0.19E-07 0.12E-06
Bend = 0.474908302757D+01 0.4749082E+01 0.14E-05 0.30E-06
Proper Torsion = 0.540263634706D+00 0.5402638E+00 0.14E-06 0.25E-06
Out-of-Plane = -0.145819702594D+00 -0.1458197E+00 0.88E-08 0.60E-07
Stretch-bend = 0.282925064859D+00 0.2829254E+00 0.30E-06 0.11E-05
Electrostatic = 0.820758439684D+02 0.8207584E+02 0.16E-06 0.19E-08
Van der Waals = 0.152340451384D+01 0.1523404E+01 0.15E-06 0.10E-06
Total Energy = 89.187 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[GAVMEV,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 3
Numbers of high, medium and low quality bend parameters = 24 0 12
Numbers of high, medium and low quality torsion parameters = 20 0 28
Interactions examined: 107 of 107 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.485702324174D+01 0.4857022E+01 0.14E-05 0.30E-06
Stretch = 0.190029081294D+01 0.1900291E+01 0.20E-06 0.11E-06
Bend = 0.285128538190D+01 0.2851285E+01 0.40E-06 0.14E-06
Proper Torsion = 0.327991695396D+01 0.3279916E+01 0.91E-06 0.28E-06
Out-of-Plane = 0.769683337206D-02 0.7696833E-02 0.89E-10 0.12E-07
Stretch-bend = -0.115141040764D+00 -0.1151405E+00 0.51E-06 0.44E-05
Electrostatic = -0.201585620023D+02 -0.2015856E+02 0.30E-06 0.15E-07
Van der Waals = 0.170915363026D+02 0.1709154E+02 0.73E-06 0.43E-07
Total Energy = 4.857 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[GAWWOQ,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 3 1
Numbers of high, medium and low quality bend parameters = 46 4 6
Numbers of high, medium and low quality torsion parameters = 52 4 19
Interactions examined: 163 of 163 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.109876861630D+03 -0.1098769E+03 0.58E-07 0.53E-09
Stretch = 0.240700099044D+01 0.2407001E+01 0.27E-06 0.11E-06
Bend = 0.561333701526D+01 0.5613336E+01 0.93E-06 0.17E-06
Proper Torsion = -0.580483274979D+01 -0.5804834E+01 0.66E-06 0.11E-06
Out-of-Plane = 0.279494234823D-01 0.2794942E-01 0.98E-09 0.35E-07
Stretch-bend = -0.303270436001D+00 -0.3032706E+00 0.17E-06 0.57E-06
Electrostatic = -0.136038177264D+03 -0.1360382E+03 0.15E-04 0.11E-06
Van der Waals = 0.242211313908D+02 0.2422113E+02 0.89E-06 0.37E-07
Total Energy = -109.877 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[GEHBOK,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #12 from 4 atoms ---
-- O #13 is doubly bonded to atom S #12
-- O #14 is doubly bonded to atom S #12
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 3 4
Numbers of high, medium and low quality bend parameters = 35 5 20
Numbers of high, medium and low quality torsion parameters = 32 8 56
Interactions examined: 189 of 189 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.514271015739D+02 -0.5142710E+02 0.44E-06 0.85E-08
Stretch = 0.487873559147D+01 0.4878736E+01 0.43E-06 0.88E-07
Bend = 0.109639736595D+02 0.1096397E+02 0.61E-06 0.56E-07
Proper Torsion = -0.306414963737D+00 -0.3064137E+00 0.13E-05 0.43E-05
Out-of-Plane = 0.166051549519D+01 0.1660516E+01 0.17E-06 0.10E-06
Stretch-bend = -0.114985055390D+01 -0.1149851E+01 0.41E-06 0.36E-06
Electrostatic = -0.107598248970D+03 -0.1075983E+03 0.53E-05 0.49E-07
Van der Waals = 0.401241881678D+02 0.4012419E+02 0.70E-06 0.17E-07
Total Energy = -51.427 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[GEHPUE,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 2
Numbers of high, medium and low quality bend parameters = 16 0 11
Numbers of high, medium and low quality torsion parameters = 8 0 22
Interactions examined: 77 of 77 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.129818598168D+02 0.1298185E+02 0.63E-05 0.49E-06
Stretch = 0.178436164303D+01 0.1784362E+01 0.77E-07 0.43E-07
Bend = 0.376474253308D+01 0.3764740E+01 0.28E-05 0.74E-06
Proper Torsion = -0.132035807482D+02 -0.1320358E+02 0.30E-05 0.22E-06
Out-of-Plane = -0.484185130595D+00 -0.4841851E+00 0.31E-07 0.64E-07
Stretch-bend = 0.447634048677D+00 0.4476341E+00 0.52E-07 0.12E-06
Electrostatic = 0.103715105598D+02 0.1037151E+02 0.54E-07 0.52E-08
Van der Waals = 0.103013769110D+02 0.1030138E+02 0.57E-06 0.55E-07
Total Energy = 12.982 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[GEHXEW,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 38 0 2
Numbers of high, medium and low quality bend parameters = 56 0 20
Numbers of high, medium and low quality torsion parameters = 58 0 54
Interactions examined: 228 of 228 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.190252104079D+02 -0.1902522E+02 0.86E-05 0.45E-06
Stretch = 0.474043737034D+01 0.4740437E+01 0.34E-06 0.72E-07
Bend = 0.255349875820D+02 0.2553498E+02 0.68E-05 0.27E-06
Proper Torsion = 0.349906135733D+01 0.3499062E+01 0.70E-06 0.20E-06
Out-of-Plane = -0.120977981221D+01 -0.1209780E+01 0.46E-07 0.38E-07
Stretch-bend = -0.208888913749D+01 -0.2088890E+01 0.70E-06 0.33E-06
Electrostatic = -0.712396720266D+02 -0.7123968E+02 0.54E-05 0.76E-07
Van der Waals = 0.217386442587D+02 0.2173865E+02 0.61E-06 0.28E-07
Total Energy = -19.025 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[GEJYOJ,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 1 2
Numbers of high, medium and low quality bend parameters = 15 0 10
Numbers of high, medium and low quality torsion parameters = 0 0 21
Interactions examined: 61 of 61 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.541702799572D+02 -0.5417028E+02 0.50E-06 0.92E-08
Stretch = 0.247695794755D+00 0.2476958E+00 0.60E-08 0.24E-07
Bend = 0.122759077735D+01 0.1227591E+01 0.14E-06 0.12E-06
Proper Torsion = 0.139837389794D+01 0.1398373E+01 0.65E-06 0.47E-06
Out-of-Plane = -0.106133308286D+00 -0.1061333E+00 0.37E-08 0.35E-07
Stretch-bend = 0.158438426997D+00 0.1584383E+00 0.16E-06 0.10E-05
Electrostatic = -0.660832834713D+02 -0.6608328E+02 0.10E-05 0.15E-07
Van der Waals = 0.898703792535D+01 0.8987038E+01 0.27E-06 0.30E-07
Total Energy = -54.170 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[GEKXEZ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 1
Numbers of high, medium and low quality bend parameters = 26 0 4
Numbers of high, medium and low quality torsion parameters = 30 0 7
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.470232629646D+02 0.4702326E+02 0.94E-06 0.20E-07
Stretch = 0.130478741461D+01 0.1304788E+01 0.22E-06 0.17E-06
Bend = 0.344904478099D+01 0.3449046E+01 0.14E-05 0.39E-06
Proper Torsion = -0.915661711247D+01 -0.9156617E+01 0.52E-07 0.57E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.688530847883D+00 0.6885307E+00 0.10E-06 0.15E-06
Electrostatic = 0.410601555192D+02 0.4106015E+02 0.16E-05 0.38E-07
Van der Waals = 0.967736151444D+01 0.9677361E+01 0.26E-07 0.27E-08
Total Energy = 47.023 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[GEMCEG,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 2 4
Numbers of high, medium and low quality bend parameters = 14 0 18
Numbers of high, medium and low quality torsion parameters = 0 0 42
Interactions examined: 91 of 91 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.191474668670D+02 0.1914747E+02 0.21E-06 0.11E-07
Stretch = 0.133925147532D+01 0.1339251E+01 0.76E-07 0.57E-07
Bend = 0.144193805581D+01 0.1441936E+01 0.18E-05 0.12E-05
Proper Torsion = 0.621496739425D+01 0.6214969E+01 0.13E-05 0.21E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.287381164324D+00 -0.2873800E+00 0.12E-05 0.40E-05
Electrostatic = 0.212171568954D+01 0.2121716E+01 0.14E-06 0.68E-07
Van der Waals = 0.831697541641D+01 0.8316976E+01 0.18E-06 0.21E-07
Total Energy = 19.147 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[GEMCOQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 2 4
Numbers of high, medium and low quality bend parameters = 20 0 14
Numbers of high, medium and low quality torsion parameters = 0 0 36
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.372598769976D+02 0.3725988E+02 0.31E-05 0.82E-07
Stretch = 0.672982588474D+00 0.6729826E+00 0.15E-07 0.22E-07
Bend = 0.209192882584D+01 0.2091932E+01 0.28E-05 0.13E-05
Proper Torsion = 0.530698159499D+01 0.5306982E+01 0.31E-07 0.59E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.380921769941D+00 0.3809221E+00 0.34E-06 0.89E-06
Electrostatic = 0.207592362620D+02 0.2075924E+02 0.88E-06 0.42E-07
Van der Waals = 0.804782595638D+01 0.8047826E+01 0.14E-06 0.18E-07
Total Energy = 37.260 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[GEMDAD,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 2 4
Numbers of high, medium and low quality bend parameters = 34 0 16
Numbers of high, medium and low quality torsion parameters = 12 0 48
Interactions examined: 137 of 137 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.672310993925D+02 0.6723109E+02 0.50E-05 0.75E-07
Stretch = 0.379357934005D+01 0.3793579E+01 0.72E-06 0.19E-06
Bend = 0.391434908412D+01 0.3914343E+01 0.57E-05 0.15E-05
Proper Torsion = 0.416439896791D+01 0.4164399E+01 0.30E-06 0.71E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.382036878016D+00 -0.3820375E+00 0.55E-06 0.14E-05
Electrostatic = 0.397164222119D+02 0.3971642E+02 0.30E-05 0.75E-07
Van der Waals = 0.160243866666D+02 0.1602439E+02 0.69E-06 0.43E-07
Total Energy = 67.231 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[GERCUB,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #13 is doubly bonded to atom S #1
-- O #12 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 3 3
Numbers of high, medium and low quality bend parameters = 17 3 13
Numbers of high, medium and low quality torsion parameters = 8 0 38
Interactions examined: 99 of 99 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.108979139999D+03 0.1089791E+03 0.64E-05 0.59E-07
Stretch = 0.407592294848D+01 0.4075924E+01 0.97E-06 0.24E-06
Bend = 0.135597600545D+02 0.1355976E+02 0.28E-05 0.21E-06
Proper Torsion = 0.104488413477D-07 0.0000000E+00 0.10E-07 2.0
Out-of-Plane = 0.391770805363D-08 0.3917708E-08 0.12E-15 0.30E-07
Stretch-bend = -0.196762806411D+01 -0.1967627E+01 0.90E-06 0.46E-06
Electrostatic = 0.822934811070D+02 0.8229348E+02 0.12E-05 0.14E-07
Van der Waals = 0.110176039392D+02 0.1101760E+02 0.65E-07 0.59E-08
Total Energy = 108.979 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[GESCIQ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 5
Numbers of high, medium and low quality bend parameters = 39 0 22
Numbers of high, medium and low quality torsion parameters = 18 0 60
Interactions examined: 175 of 175 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.294746256699D+02 -0.2947463E+02 0.87E-06 0.30E-07
Stretch = 0.137562122579D+01 0.1375621E+01 0.26E-07 0.19E-07
Bend = 0.733073556820D+01 0.7330736E+01 0.12E-06 0.16E-07
Proper Torsion = 0.586305981826D+01 0.5863058E+01 0.22E-05 0.38E-06
Out-of-Plane = 0.908213449837D+00 0.9082134E+00 0.13E-07 0.15E-07
Stretch-bend = 0.732051032813D+00 0.7320519E+00 0.88E-06 0.12E-05
Electrostatic = -0.706579790040D+02 -0.7065798E+02 0.29E-05 0.41E-07
Van der Waals = 0.249736722393D+02 0.2497367E+02 0.13E-05 0.51E-07
Total Energy = -29.475 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[GESNIB,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 2
Numbers of high, medium and low quality bend parameters = 15 0 9
Numbers of high, medium and low quality torsion parameters = 17 0 16
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.671288259786D+02 0.6712885E+02 0.19E-04 0.29E-06
Stretch = 0.326560594502D+01 0.3265606E+01 0.22E-06 0.67E-07
Bend = 0.551595508932D+02 0.5515958E+02 0.26E-04 0.46E-06
Proper Torsion = 0.424279911204D-07 0.0000000E+00 0.42E-07 2.0
Out-of-Plane = 0.569305030722D-08 0.5693050E-08 0.17E-15 0.30E-07
Stretch-bend = -0.419059613859D+01 -0.4190602E+01 0.57E-05 0.14E-05
Electrostatic = -0.138902737792D+01 -0.1389027E+01 0.21E-07 0.15E-07
Van der Waals = 0.142832926088D+02 0.1428329E+02 0.79E-06 0.55E-07
Total Energy = 67.129 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[GESSUS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 6 0
Numbers of high, medium and low quality bend parameters = 28 16 1
Numbers of high, medium and low quality torsion parameters = 26 22 6
Interactions examined: 125 of 125 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.187302509188D+02 -0.1873025E+02 0.15E-05 0.81E-07
Stretch = 0.152207898740D+01 0.1522079E+01 0.35E-08 0.23E-08
Bend = 0.309946937369D+01 0.3099470E+01 0.10E-05 0.32E-06
Proper Torsion = -0.580741839266D+01 -0.5807419E+01 0.43E-06 0.74E-07
Out-of-Plane = 0.413803986754D-01 0.4138040E-01 0.70E-09 0.17E-07
Stretch-bend = 0.328765327067D+00 0.3287653E+00 0.54E-07 0.16E-06
Electrostatic = -0.392451513377D+02 -0.3924515E+02 0.18E-06 0.46E-08
Van der Waals = 0.213306247248D+02 0.2133063E+02 0.81E-06 0.38E-07
Total Energy = -18.730 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[GETFIU,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 8 0
Numbers of high, medium and low quality bend parameters = 10 8 7
Numbers of high, medium and low quality torsion parameters = 5 6 21
Interactions examined: 74 of 74 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.267172226854D+02 0.2671722E+02 0.43E-05 0.16E-06
Stretch = 0.111682289158D+01 0.1116823E+01 0.66E-07 0.59E-07
Bend = 0.123916393435D+02 0.1239163E+02 0.63E-05 0.51E-06
Proper Torsion = 0.667805778706D+01 0.6678058E+01 0.36E-06 0.54E-07
Out-of-Plane = 0.122616922749D+00 0.1226169E+00 0.16E-08 0.13E-07
Stretch-bend = 0.735482468432D+00 0.7354817E+00 0.79E-06 0.11E-05
Electrostatic = -0.161816933803D+02 -0.1618169E+02 0.65E-06 0.40E-07
Van der Waals = 0.218542966524D+02 0.2185430E+02 0.92E-06 0.42E-07
Total Energy = 26.717 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[GETFOA,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 4 6
Numbers of high, medium and low quality bend parameters = 8 2 15
Numbers of high, medium and low quality torsion parameters = 8 0 24
Interactions examined: 74 of 74 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.356247459072D+02 0.3562474E+02 0.53E-05 0.15E-06
Stretch = 0.308198992319D+01 0.3081990E+01 0.80E-07 0.26E-07
Bend = 0.113446477789D+02 0.1134464E+02 0.42E-05 0.37E-06
Proper Torsion = 0.136131401790D+02 0.1361314E+02 0.73E-07 0.53E-08
Out-of-Plane = 0.451627951711D+00 0.4516280E+00 0.18E-07 0.40E-07
Stretch-bend = 0.716221469895D+00 0.7162217E+00 0.22E-06 0.31E-06
Electrostatic = -0.217677895434D+02 -0.2176779E+02 0.30E-06 0.14E-07
Van der Waals = 0.281849081479D+02 0.2818491E+02 0.23E-06 0.83E-08
Total Energy = 35.625 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[GETJOE,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 2 6
Numbers of high, medium and low quality bend parameters = 36 0 16
Numbers of high, medium and low quality torsion parameters = 48 0 22
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.702998751309D+02 -0.7029987E+02 0.18E-05 0.25E-07
Stretch = 0.238477250348D+01 0.2384773E+01 0.36E-07 0.15E-07
Bend = 0.779682815074D+01 0.7796827E+01 0.13E-05 0.17E-06
Proper Torsion = 0.984551764708D+01 0.9845515E+01 0.33E-05 0.34E-06
Out-of-Plane = 0.821517918757D-01 0.8215180E-01 0.85E-08 0.10E-06
Stretch-bend = -0.271588123163D+00 -0.2715876E+00 0.54E-06 0.20E-05
Electrostatic = -0.112449863789D+03 -0.1124499E+03 0.42E-05 0.37E-07
Van der Waals = 0.223123066885D+02 0.2231231E+02 0.12E-05 0.55E-07
Total Energy = -70.300 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[GEWTAD,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 0
Numbers of high, medium and low quality bend parameters = 33 0 3
Numbers of high, medium and low quality torsion parameters = 39 0 13
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.510959074399D+02 0.5109590E+02 0.14E-04 0.27E-06
Stretch = 0.215587141680D+01 0.2155871E+01 0.26E-06 0.12E-06
Bend = 0.170365289577D+02 0.1703652E+02 0.90E-05 0.53E-06
Proper Torsion = -0.294419109175D+00 -0.2944191E+00 0.30E-07 0.10E-06
Out-of-Plane = 0.135018921487D-08 0.1350189E-08 0.32E-16 0.24E-07
Stretch-bend = -0.445536509013D+00 -0.4455375E+00 0.97E-06 0.22E-05
Electrostatic = 0.127962581922D+02 0.1279626E+02 0.22E-06 0.17E-07
Van der Waals = 0.198472044900D+02 0.1984720E+02 0.28E-06 0.14E-07
Total Energy = 51.096 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[GEXGIZ,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 2
Numbers of high, medium and low quality bend parameters = 25 0 10
Numbers of high, medium and low quality torsion parameters = 12 0 36
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.683432505891D+02 0.6834325E+02 0.35E-05 0.51E-07
Stretch = 0.151663693367D+01 0.1516637E+01 0.85E-07 0.56E-07
Bend = 0.850578983199D+01 0.8505791E+01 0.88E-06 0.10E-06
Proper Torsion = 0.260735773862D+01 0.2607358E+01 0.72E-06 0.28E-06
Out-of-Plane = 0.123732247845D+00 0.1237322E+00 0.14E-08 0.11E-07
Stretch-bend = 0.691451187567D+00 0.6914515E+00 0.36E-06 0.52E-06
Electrostatic = 0.480714212093D+02 0.4807142E+02 0.24E-05 0.51E-07
Van der Waals = 0.682686144009D+01 0.6826861E+01 0.59E-07 0.86E-08
Total Energy = 68.343 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[GEYWOW,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 0
Numbers of high, medium and low quality bend parameters = 52 0 3
Numbers of high, medium and low quality torsion parameters = 40 0 36
Interactions examined: 164 of 164 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.119357821442D+02 0.1193578E+02 0.67E-06 0.56E-07
Stretch = 0.744595037332D+01 0.7445950E+01 0.82E-06 0.11E-06
Bend = 0.655328226996D+01 0.6553281E+01 0.96E-06 0.15E-06
Proper Torsion = 0.251535291728D+00 0.2515348E+00 0.50E-06 0.20E-05
Out-of-Plane = -0.563395359702D+00 -0.5633954E+00 0.38E-07 0.68E-07
Stretch-bend = -0.235746254897D+01 -0.2357461E+01 0.11E-05 0.47E-06
Electrostatic = -0.438616960171D+02 -0.4386169E+02 0.17E-05 0.38E-07
Van der Waals = 0.444675681350D+02 0.4446757E+02 0.69E-06 0.16E-07
Total Energy = 11.936 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[GICTIV01,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 4 5
Numbers of high, medium and low quality bend parameters = 14 2 14
Numbers of high, medium and low quality torsion parameters = 0 0 37
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.115400145945D+03 0.1154002E+03 0.82E-05 0.71E-07
Stretch = 0.909301379242D+00 0.9093015E+00 0.81E-07 0.89E-07
Bend = 0.144348193702D+02 0.1443484E+02 0.16E-04 0.11E-05
Proper Torsion = 0.632692275659D-08 0.0000000E+00 0.63E-08 2.0
Out-of-Plane = 0.105591878949D-07 0.1055919E-07 0.30E-15 0.28E-07
Stretch-bend = 0.179581774532D+01 0.1795817E+01 0.49E-06 0.27E-06
Electrostatic = 0.854239576797D+02 0.8542396E+02 0.15E-06 0.17E-08
Van der Waals = 0.128362497541D+02 0.1283625E+02 0.40E-06 0.31E-07
Total Energy = 115.400 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[GIDJUY,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 2 1
Numbers of high, medium and low quality bend parameters = 44 0 7
Numbers of high, medium and low quality torsion parameters = 56 0 20
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.348286192881D+01 0.3482866E+01 0.39E-05 0.11E-05
Stretch = 0.278124409492D+01 0.2781244E+01 0.29E-06 0.11E-06
Bend = 0.882746378636D+01 0.8827468E+01 0.32E-05 0.36E-06
Proper Torsion = 0.496931619625D+01 0.4969319E+01 0.27E-05 0.54E-06
Out-of-Plane = 0.217133379013D+00 0.2171334E+00 0.60E-08 0.28E-07
Stretch-bend = 0.259651157485D+00 0.2596515E+00 0.35E-06 0.14E-05
Electrostatic = -0.347342180523D+02 -0.3473422E+02 0.55E-06 0.16E-07
Van der Waals = 0.211622713671D+02 0.2116227E+02 0.13E-06 0.63E-08
Total Energy = 3.483 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[GIDMEL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 2 4
Numbers of high, medium and low quality bend parameters = 23 0 13
Numbers of high, medium and low quality torsion parameters = 20 0 30
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.817853780485D+02 -0.8178537E+02 0.82E-05 0.10E-06
Stretch = 0.279419122014D+01 0.2794191E+01 0.14E-06 0.50E-07
Bend = 0.533439510027D+01 0.5334396E+01 0.13E-05 0.24E-06
Proper Torsion = 0.134177199384D+02 0.1341772E+02 0.86E-06 0.64E-07
Out-of-Plane = 0.124278886153D+01 0.1242789E+01 0.49E-07 0.40E-07
Stretch-bend = -0.231681851018D+00 -0.2316802E+00 0.16E-05 0.69E-05
Electrostatic = -0.131542760952D+03 -0.1315428E+03 0.94E-05 0.72E-07
Van der Waals = 0.271999696342D+02 0.2719997E+02 0.13E-05 0.48E-07
Total Energy = -81.785 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[GIDTIW,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 0 2
Numbers of high, medium and low quality bend parameters = 55 0 9
Numbers of high, medium and low quality torsion parameters = 69 0 25
Interactions examined: 196 of 196 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.196655162529D+03 -0.1966552E+03 0.11E-04 0.57E-07
Stretch = 0.199787344447D+01 0.1997873E+01 0.14E-06 0.69E-07
Bend = 0.176035223086D+02 0.1760353E+02 0.48E-05 0.27E-06
Proper Torsion = 0.183197974679D+02 0.1831980E+02 0.48E-07 0.26E-08
Out-of-Plane = -0.234923710513D+01 -0.2349237E+01 0.14E-06 0.60E-07
Stretch-bend = -0.410496692987D+00 -0.4104966E+00 0.13E-06 0.32E-06
Electrostatic = -0.262069673116D+03 -0.2620697E+03 0.15E-05 0.57E-08
Van der Waals = 0.302530511633D+02 0.3025305E+02 0.13E-05 0.43E-07
Total Energy = -196.655 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[GIFRAO,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #8 from 4 atoms ---
-- O #9 is doubly bonded to atom S #8
-- O #10 is doubly bonded to atom S #8
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 4 1
Numbers of high, medium and low quality bend parameters = 41 7 6
Numbers of high, medium and low quality torsion parameters = 34 8 25
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.140257917709D+02 0.1402580E+02 0.51E-05 0.36E-06
Stretch = 0.266302779878D+01 0.2663028E+01 0.27E-06 0.10E-06
Bend = 0.123615240261D+02 0.1236153E+02 0.63E-05 0.51E-06
Proper Torsion = 0.370809497654D+01 0.3708095E+01 0.38E-06 0.10E-06
Out-of-Plane = 0.807294085762D+00 0.8072942E+00 0.10E-06 0.13E-06
Stretch-bend = 0.113234073802D+00 0.1132334E+00 0.71E-06 0.63E-05
Electrostatic = -0.388493940457D+02 -0.3884940E+02 0.21E-05 0.54E-07
Van der Waals = 0.332220108556D+02 0.3322201E+02 0.31E-05 0.93E-07
Total Energy = 14.026 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[GIGCEE,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
SUBRING 4 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 3
Numbers of high, medium and low quality bend parameters = 36 0 11
Numbers of high, medium and low quality torsion parameters = 36 0 36
Interactions examined: 148 of 148 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.423218968025D+02 0.4232189E+02 0.50E-05 0.12E-06
Stretch = 0.468722216083D+01 0.4687222E+01 0.63E-06 0.14E-06
Bend = 0.102609951488D+02 0.1026100E+02 0.26E-05 0.26E-06
Proper Torsion = 0.387276557553D+01 0.3872760E+01 0.55E-05 0.14E-05
Out-of-Plane = 0.962647348045D-01 0.9626473E-01 0.60E-10 0.62E-09
Stretch-bend = 0.899107251142D+00 0.8991077E+00 0.38E-06 0.43E-06
Electrostatic = -0.161300363731D+02 -0.1613004E+02 0.93E-06 0.58E-07
Van der Waals = 0.386355783045D+02 0.3863558E+02 0.15E-06 0.39E-08
Total Energy = 42.322 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[GIGMUE,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 2
Numbers of high, medium and low quality bend parameters = 42 0 10
Numbers of high, medium and low quality torsion parameters = 38 0 26
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.448230652945D+02 0.4482306E+02 0.24E-05 0.53E-07
Stretch = 0.162599571638D+01 0.1625995E+01 0.32E-06 0.20E-06
Bend = 0.668708800116D+01 0.6687088E+01 0.49E-06 0.73E-07
Proper Torsion = 0.828977603143D+01 0.8289773E+01 0.30E-05 0.37E-06
Out-of-Plane = 0.210997912553D-01 0.2109979E-01 0.32E-09 0.15E-07
Stretch-bend = 0.267847209438D+00 0.2678471E+00 0.89E-07 0.33E-06
Electrostatic = 0.173368298196D+02 0.1733683E+02 0.16E-05 0.92E-07
Van der Waals = 0.105944287252D+02 0.1059443E+02 0.29E-06 0.27E-07
Total Energy = 44.823 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[GIHZEC,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 4
Numbers of high, medium and low quality bend parameters = 26 0 21
Numbers of high, medium and low quality torsion parameters = 8 0 65
Interactions examined: 144 of 144 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.188508120995D+02 0.1885081E+02 0.11E-05 0.58E-07
Stretch = 0.118632330118D+01 0.1186323E+01 0.10E-06 0.87E-07
Bend = 0.523171634140D+02 0.5231715E+02 0.95E-05 0.18E-06
Proper Torsion = 0.101164505812D+02 0.1011645E+02 0.68E-06 0.67E-07
Out-of-Plane = 0.137021823132D-01 0.1370218E-01 0.21E-09 0.16E-07
Stretch-bend = -0.210216463678D+01 -0.2102162E+01 0.28E-05 0.13E-05
Electrostatic = -0.515464343064D+02 -0.5154644E+02 0.20E-05 0.39E-07
Van der Waals = 0.886577156407D+01 0.8865771E+01 0.27E-06 0.31E-07
Total Energy = 18.851 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[GIJMOB01,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #13 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
PI PAIR ON DICOORD N 3
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 4 1
Numbers of high, medium and low quality bend parameters = 18 7 4
Numbers of high, medium and low quality torsion parameters = 23 7 11
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.241518966149D+02 0.2415190E+02 0.30E-05 0.12E-06
Stretch = 0.226624220118D+01 0.2266242E+01 0.17E-06 0.77E-07
Bend = 0.184773964699D+02 0.1847739E+02 0.24E-05 0.13E-06
Proper Torsion = -0.338284734597D+01 -0.3382847E+01 0.37E-07 0.11E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.715496961690D+00 -0.7154965E+00 0.42E-06 0.59E-06
Electrostatic = -0.883605055379D+01 -0.8836051E+01 0.52E-06 0.59E-07
Van der Waals = 0.163426528054D+02 0.1634265E+02 0.47E-06 0.29E-07
Total Energy = 24.152 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[GIKJIT,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 3
Numbers of high, medium and low quality bend parameters = 14 0 10
Numbers of high, medium and low quality torsion parameters = 13 0 23
Interactions examined: 75 of 75 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.378656212177D+02 0.3786561E+02 0.92E-05 0.24E-06
Stretch = 0.461457901253D+00 0.4614579E+00 0.69E-08 0.15E-07
Bend = 0.192865496979D+02 0.1928654E+02 0.13E-04 0.65E-06
Proper Torsion = 0.861746962181D-08 0.0000000E+00 0.86E-08 2.0
Out-of-Plane = 0.258327248890D-08 0.2583273E-08 0.22E-15 0.84E-07
Stretch-bend = -0.455162619613D+00 -0.4551608E+00 0.19E-05 0.41E-05
Electrostatic = 0.176503973037D+02 0.1765040E+02 0.95E-06 0.54E-07
Van der Waals = 0.922378923300D+00 0.9223789E+00 0.26E-07 0.28E-07
Total Energy = 37.866 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[GIKNOD,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 0
Numbers of high, medium and low quality bend parameters = 45 0 1
Numbers of high, medium and low quality torsion parameters = 55 0 7
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.253165687554D+02 -0.2531657E+02 0.15E-05 0.60E-07
Stretch = 0.316791556410D+01 0.3167916E+01 0.22E-06 0.69E-07
Bend = 0.665253757456D+01 0.6652535E+01 0.26E-05 0.39E-06
Proper Torsion = 0.281492514113D+01 0.2814925E+01 0.19E-06 0.66E-07
Out-of-Plane = 0.806124645607D+00 0.8061247E+00 0.42E-07 0.52E-07
Stretch-bend = 0.792739814235D+00 0.7927396E+00 0.30E-06 0.38E-06
Electrostatic = -0.745499717479D+02 -0.7454997E+02 0.79E-06 0.11E-07
Van der Waals = 0.349991602528D+02 0.3499916E+02 0.33E-05 0.94E-07
Total Energy = -25.317 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[GIKTUP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 0
Numbers of high, medium and low quality bend parameters = 33 0 0
Numbers of high, medium and low quality torsion parameters = 30 0 14
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.361649971474D+02 -0.3616500E+02 0.38E-05 0.10E-06
Stretch = 0.890259975340D+00 0.8902599E+00 0.11E-06 0.13E-06
Bend = 0.803535702059D+01 0.8035357E+01 0.15E-05 0.18E-06
Proper Torsion = -0.111670827886D+02 -0.1116708E+02 0.20E-08 0.18E-09
Out-of-Plane = 0.208458866844D-01 0.2084589E-01 0.36E-09 0.17E-07
Stretch-bend = 0.533763227986D+00 0.5337629E+00 0.36E-06 0.67E-06
Electrostatic = -0.582754763046D+02 -0.5827548E+02 0.21E-05 0.35E-07
Van der Waals = 0.237973358352D+02 0.2379734E+02 0.12E-05 0.49E-07
Total Energy = -36.165 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[GIMJIV,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 1
Numbers of high, medium and low quality bend parameters = 57 0 7
Numbers of high, medium and low quality torsion parameters = 100 0 19
Interactions examined: 213 of 213 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.855040151323D+02 0.8550402E+02 0.21E-05 0.24E-07
Stretch = 0.581322837291D+01 0.5813228E+01 0.72E-06 0.12E-06
Bend = 0.510163018946D+02 0.5101630E+02 0.17E-05 0.33E-07
Proper Torsion = 0.556463451021D+01 0.5564634E+01 0.19E-06 0.34E-07
Out-of-Plane = 0.590208267483D-01 0.5902083E-01 0.54E-08 0.92E-07
Stretch-bend = -0.407978037366D+01 -0.4079780E+01 0.27E-06 0.67E-07
Electrostatic = 0.556315112704D+01 0.5563151E+01 0.24E-06 0.44E-07
Van der Waals = 0.215674587745D+02 0.2156746E+02 0.33E-06 0.15E-07
Total Energy = 85.504 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[GINMUL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 3
Numbers of high, medium and low quality bend parameters = 27 0 12
Numbers of high, medium and low quality torsion parameters = 21 0 28
Interactions examined: 112 of 112 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.611130667155D+01 -0.6111307E+01 0.47E-06 0.77E-07
Stretch = 0.191969900638D+01 0.1919699E+01 0.29E-06 0.15E-06
Bend = 0.203202743051D+02 0.2032027E+02 0.48E-07 0.24E-08
Proper Torsion = -0.241638506072D+01 -0.2416385E+01 0.13E-06 0.52E-07
Out-of-Plane = 0.610236119441D-02 0.6102361E-02 0.41E-09 0.67E-07
Stretch-bend = -0.109231336133D+01 -0.1092314E+01 0.10E-05 0.92E-06
Electrostatic = -0.422323110025D+02 -0.4223231E+02 0.25E-06 0.58E-08
Van der Waals = 0.173836270803D+02 0.1738363E+02 0.14E-06 0.82E-08
Total Energy = -6.111 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[GIPHES,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 0
Numbers of high, medium and low quality bend parameters = 36 0 1
Numbers of high, medium and low quality torsion parameters = 47 0 6
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.255573643044D+02 -0.2555736E+02 0.27E-05 0.11E-06
Stretch = 0.176707389266D+01 0.1767074E+01 0.22E-06 0.12E-06
Bend = 0.565240073913D+01 0.5652401E+01 0.25E-06 0.43E-07
Proper Torsion = 0.482543792667D+01 0.4825438E+01 0.96E-07 0.20E-07
Out-of-Plane = 0.150932939092D+00 0.1509329E+00 0.16E-07 0.11E-06
Stretch-bend = 0.146579139601D+00 0.1465789E+00 0.26E-06 0.18E-05
Electrostatic = -0.598856822764D+02 -0.5988568E+02 0.11E-05 0.19E-07
Van der Waals = 0.217858933349D+02 0.2178589E+02 0.85E-06 0.39E-07
Total Energy = -25.557 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[GIRDOA01,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 2 4
Numbers of high, medium and low quality bend parameters = 44 4 24
Numbers of high, medium and low quality torsion parameters = 24 0 84
Interactions examined: 216 of 216 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.129312639863D+02 -0.1293127E+02 0.18E-05 0.14E-06
Stretch = 0.380460691543D+01 0.3804607E+01 0.24E-06 0.62E-07
Bend = 0.152988489142D+02 0.1529885E+02 0.27E-05 0.17E-06
Proper Torsion = 0.477812548039D+01 0.4778127E+01 0.12E-05 0.26E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.224132865733D+01 -0.2241328E+01 0.66E-06 0.29E-06
Electrostatic = -0.580020757924D+02 -0.5800208E+02 0.44E-05 0.76E-07
Van der Waals = 0.234305591534D+02 0.2343056E+02 0.50E-08 0.21E-09
Total Energy = -12.931 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[GOHVUU,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 1
Numbers of high, medium and low quality bend parameters = 20 0 4
Numbers of high, medium and low quality torsion parameters = 16 0 20
Interactions examined: 75 of 75 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.157881737876D+03 -0.1578817E+03 0.65E-05 0.41E-07
Stretch = 0.247612300351D+01 0.2476123E+01 0.91E-07 0.37E-07
Bend = 0.208939583101D+02 0.2089395E+02 0.50E-05 0.24E-06
Proper Torsion = 0.207588762632D+02 0.2075887E+02 0.14E-05 0.66E-07
Out-of-Plane = -0.648316616035D+01 -0.6483166E+01 0.42E-06 0.65E-07
Stretch-bend = -0.465039531425D+01 -0.4650394E+01 0.87E-06 0.19E-06
Electrostatic = -0.191707445377D+03 -0.1917074E+03 0.21E-05 0.11E-07
Van der Waals = 0.830311399045D+00 0.8303114E+00 0.41E-07 0.49E-07
Total Energy = -157.882 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[GOJCIR,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 0
Numbers of high, medium and low quality bend parameters = 34 0 5
Numbers of high, medium and low quality torsion parameters = 19 0 26
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.130470502670D+03 0.1304705E+03 0.21E-05 0.16E-07
Stretch = 0.879877358421D+01 0.8798774E+01 0.77E-06 0.88E-07
Bend = 0.128512596847D+02 0.1285126E+02 0.15E-05 0.11E-06
Proper Torsion = 0.535577422393D+01 0.5355772E+01 0.17E-05 0.32E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.139538454389D+01 -0.1395385E+01 0.13E-06 0.90E-07
Electrostatic = 0.832584753323D+02 0.8325848E+02 0.67E-05 0.81E-07
Van der Waals = 0.216016043883D+02 0.2160160E+02 0.18E-05 0.85E-07
Total Energy = 130.471 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[GOJKIZ,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 2 2
Numbers of high, medium and low quality bend parameters = 22 1 8
Numbers of high, medium and low quality torsion parameters = 9 0 31
Interactions examined: 92 of 92 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198459370956D+02 0.1984594E+02 0.32E-05 0.16E-06
Stretch = 0.130449817302D+01 0.1304498E+01 0.97E-07 0.74E-07
Bend = 0.587509750453D+01 0.5875097E+01 0.71E-06 0.12E-06
Proper Torsion = 0.646894576334D+01 0.6468944E+01 0.26E-05 0.41E-06
Out-of-Plane = 0.155711616572D+00 0.1557116E+00 0.45E-08 0.29E-07
Stretch-bend = 0.627120806483D+00 0.6271213E+00 0.52E-06 0.83E-06
Electrostatic = -0.131303548665D+02 -0.1313035E+02 0.15E-07 0.11E-08
Van der Waals = 0.185449180981D+02 0.1854492E+02 0.38E-07 0.20E-08
Total Energy = 19.846 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[GUANCH01,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 2
Numbers of high, medium and low quality bend parameters = 19 0 9
Numbers of high, medium and low quality torsion parameters = 4 0 36
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.102116420593D+03 -0.1021164E+03 0.40E-05 0.39E-07
Stretch = 0.628254767377D+00 0.6282547E+00 0.56E-07 0.89E-07
Bend = 0.725898385543D+01 0.7258976E+01 0.79E-05 0.11E-05
Proper Torsion = 0.423173698727D+01 0.4231736E+01 0.13E-05 0.30E-06
Out-of-Plane = -0.553457148792D+00 -0.5534571E+00 0.67E-07 0.12E-06
Stretch-bend = -0.262535240611D+00 -0.2625348E+00 0.50E-06 0.19E-05
Electrostatic = -0.123795928236D+03 -0.1237959E+03 0.69E-05 0.56E-07
Van der Waals = 0.103765244220D+02 0.1037652E+02 0.45E-06 0.43E-07
Total Energy = -102.116 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[HYTPRD01,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 1
Numbers of high, medium and low quality bend parameters = 52 0 3
Numbers of high, medium and low quality torsion parameters = 69 0 13
Interactions examined: 168 of 168 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.416666475554D+02 0.4166665E+02 0.13E-05 0.31E-07
Stretch = 0.379908118018D+01 0.3799082E+01 0.15E-06 0.38E-07
Bend = 0.524374081700D+01 0.5243742E+01 0.22E-06 0.42E-07
Proper Torsion = 0.113360822041D+01 0.1133610E+01 0.21E-05 0.19E-05
Out-of-Plane = -0.118596831156D+00 -0.1185968E+00 0.13E-07 0.11E-06
Stretch-bend = 0.664190733276D+00 0.6641905E+00 0.32E-06 0.48E-06
Electrostatic = -0.102063473975D+01 -0.1020635E+01 0.89E-07 0.87E-07
Van der Waals = 0.319652581755D+02 0.3196526E+02 0.53E-06 0.17E-07
Total Energy = 41.667 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[ISTZCN10,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 1 3
Numbers of high, medium and low quality bend parameters = 5 0 12
Numbers of high, medium and low quality torsion parameters = 0 0 21
Interactions examined: 51 of 51 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.334020674700D+02 -0.3340207E+02 0.54E-05 0.16E-06
Stretch = 0.570945495403D+00 0.5709455E+00 0.54E-07 0.94E-07
Bend = 0.205840787422D+01 0.2058407E+01 0.57E-06 0.28E-06
Proper Torsion = -0.289235750819D+02 -0.2892358E+02 0.32E-05 0.11E-06
Out-of-Plane = 0.339494688367D-02 0.3394947E-02 0.19E-09 0.57E-07
Stretch-bend = -0.345408810296D+00 -0.3454092E+00 0.37E-06 0.11E-05
Electrostatic = -0.751722730359D+01 -0.7517228E+01 0.13E-06 0.17E-07
Van der Waals = 0.751395409316D+00 0.7513953E+00 0.65E-07 0.86E-07
Total Energy = -33.402 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[JABGAU,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 5
Numbers of high, medium and low quality bend parameters = 36 0 13
Numbers of high, medium and low quality torsion parameters = 35 0 27
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.587226204868D+02 0.5872262E+02 0.14E-05 0.24E-07
Stretch = 0.412307195439D+01 0.4123071E+01 0.12E-05 0.30E-06
Bend = 0.932649920374D+01 0.9326501E+01 0.17E-05 0.18E-06
Proper Torsion = 0.208714335637D+02 0.2087143E+02 0.22E-05 0.11E-06
Out-of-Plane = 0.179457036392D-01 0.1794570E-01 0.13E-08 0.75E-07
Stretch-bend = -0.306895540518D+00 -0.3068962E+00 0.67E-06 0.22E-05
Electrostatic = -0.899340598318D+00 -0.8993406E+00 0.28E-07 0.32E-07
Van der Waals = 0.255899062001D+02 0.2558991E+02 0.49E-06 0.19E-07
Total Energy = 58.723 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[JADLIJ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 3
Numbers of high, medium and low quality bend parameters = 16 0 7
Numbers of high, medium and low quality torsion parameters = 19 0 14
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.247038117044D+02 0.2470381E+02 0.59E-07 0.24E-08
Stretch = 0.177406463631D+01 0.1774065E+01 0.24E-07 0.13E-07
Bend = 0.361924991177D+01 0.3619250E+01 0.91E-07 0.25E-07
Proper Torsion = -0.399999929508D+00 -0.3999999E+00 0.13E-07 0.32E-07
Out-of-Plane = 0.103649458407D-08 0.1036495E-08 0.27E-16 0.26E-07
Stretch-bend = 0.247092482496D+00 0.2470927E+00 0.20E-06 0.80E-06
Electrostatic = 0.358510273497D+01 0.3585103E+01 0.18E-06 0.49E-07
Van der Waals = 0.158783018673D+02 0.1587830E+02 0.25E-06 0.16E-07
Total Energy = 24.704 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[JADXER,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 2 4
Numbers of high, medium and low quality bend parameters = 63 1 16
Numbers of high, medium and low quality torsion parameters = 83 0 31
Interactions examined: 235 of 235 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.602923283127D+02 0.6029232E+02 0.42E-05 0.70E-07
Stretch = 0.138484276462D+01 0.1384843E+01 0.11E-06 0.78E-07
Bend = 0.635385491330D+01 0.6353855E+01 0.26E-06 0.40E-07
Proper Torsion = 0.285135045196D+02 0.2851351E+02 0.49E-06 0.17E-07
Out-of-Plane = 0.529734847155D-01 0.5297348E-01 0.94E-08 0.18E-06
Stretch-bend = 0.142147057024D+00 0.1421469E+00 0.20E-06 0.14E-05
Electrostatic = 0.114266955773D+02 0.1142670E+02 0.25E-06 0.22E-07
Van der Waals = 0.124183099962D+02 0.1241831E+02 0.17E-06 0.14E-07
Total Energy = 60.292 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[JAHKOS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 3 5
Numbers of high, medium and low quality bend parameters = 23 6 20
Numbers of high, medium and low quality torsion parameters = 20 6 43
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.383856067937D+02 0.3838561E+02 0.19E-05 0.49E-07
Stretch = 0.202373801233D+01 0.2023738E+01 0.13E-06 0.66E-07
Bend = 0.642855914074D+01 0.6428565E+01 0.54E-05 0.84E-06
Proper Torsion = 0.509179997240D+01 0.5091800E+01 0.24E-06 0.47E-07
Out-of-Plane = 0.128143423104D-02 0.1281435E-02 0.32E-09 0.25E-06
Stretch-bend = -0.140377707831D+01 -0.1403778E+01 0.12E-05 0.88E-06
Electrostatic = 0.906062126363D+01 0.9060621E+01 0.20E-08 0.22E-09
Van der Waals = 0.171833840487D+02 0.1718338E+02 0.11E-06 0.62E-08
Total Energy = 38.386 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[JAHTOB,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 5
Numbers of high, medium and low quality bend parameters = 31 0 18
Numbers of high, medium and low quality torsion parameters = 26 0 38
Interactions examined: 141 of 141 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.617387817348D+02 0.6173877E+02 0.84E-05 0.14E-06
Stretch = 0.449181711724D+01 0.4491817E+01 0.36E-06 0.80E-07
Bend = 0.496399502049D+02 0.4963995E+02 0.80E-05 0.16E-06
Proper Torsion = -0.120409123452D+01 -0.1204092E+01 0.67E-06 0.56E-06
Out-of-Plane = 0.178052824292D-06 0.1780528E-06 0.91E-14 0.51E-07
Stretch-bend = -0.558497792320D+01 -0.5584977E+01 0.13E-05 0.22E-06
Electrostatic = -0.602499042481D+01 -0.6024991E+01 0.13E-06 0.22E-07
Van der Waals = 0.204210738171D+02 0.2042107E+02 0.96E-07 0.47E-08
Total Energy = 61.739 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JAHYEW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 0
Numbers of high, medium and low quality bend parameters = 49 0 2
Numbers of high, medium and low quality torsion parameters = 76 0 5
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.366058483230D+02 0.3660584E+02 0.57E-05 0.16E-06
Stretch = 0.406097789545D+01 0.4060977E+01 0.91E-06 0.22E-06
Bend = 0.961509689679D+01 0.9615095E+01 0.27E-05 0.28E-06
Proper Torsion = -0.947748896671D+01 -0.9477490E+01 0.15E-05 0.15E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.117321393979D+01 0.1173214E+01 0.26E-06 0.22E-06
Electrostatic = 0.595345056978D+01 0.5953451E+01 0.37E-06 0.62E-07
Van der Waals = 0.252805979879D+02 0.2528060E+02 0.30E-06 0.12E-07
Total Energy = 36.606 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JAKGUX,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 4 2
Numbers of high, medium and low quality bend parameters = 26 8 14
Numbers of high, medium and low quality torsion parameters = 25 0 49
Interactions examined: 148 of 148 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.508639684729D+02 0.5086397E+02 0.44E-05 0.86E-07
Stretch = 0.308577666180D+01 0.3085777E+01 0.94E-07 0.31E-07
Bend = 0.618934660323D+01 0.6189346E+01 0.29E-06 0.47E-07
Proper Torsion = 0.899922895481D+01 0.8999228E+01 0.48E-06 0.53E-07
Out-of-Plane = 0.317346411305D-01 0.3173465E-01 0.51E-09 0.16E-07
Stretch-bend = -0.455909210684D+00 -0.4559087E+00 0.49E-06 0.11E-05
Electrostatic = 0.800341197201D+01 0.8003411E+01 0.68E-06 0.85E-07
Van der Waals = 0.250103788506D+02 0.2501038E+02 0.97E-06 0.39E-07
Total Energy = 50.864 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[JAKJOU,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 1 1
Numbers of high, medium and low quality bend parameters = 31 0 3
Numbers of high, medium and low quality torsion parameters = 36 0 6
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.533460982718D+02 0.5334610E+02 0.22E-05 0.42E-07
Stretch = 0.277871289796D+01 0.2778714E+01 0.57E-06 0.20E-06
Bend = 0.323310226917D+01 0.3233100E+01 0.19E-05 0.57E-06
Proper Torsion = 0.940536912085D+01 0.9405369E+01 0.32E-06 0.34E-07
Out-of-Plane = -0.608144535242D+00 -0.6081445E+00 0.14E-07 0.22E-07
Stretch-bend = 0.247155368709D+00 0.2471542E+00 0.11E-05 0.46E-05
Electrostatic = 0.151992520120D+02 0.1519925E+02 0.84E-06 0.55E-07
Van der Waals = 0.230906511384D+02 0.2309065E+02 0.58E-06 0.25E-07
Total Energy = 53.346 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[JALSOE,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom S #1 from 3 atoms ---
-- O #3 is doubly bonded to atom S #1
-- S #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 3 0
Numbers of high, medium and low quality bend parameters = 57 3 3
Numbers of high, medium and low quality torsion parameters = 99 0 15
Interactions examined: 207 of 207 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.360039316499D+02 0.3600394E+02 0.51E-05 0.14E-06
Stretch = 0.383104802960D+01 0.3831047E+01 0.73E-06 0.19E-06
Bend = 0.517247781477D+01 0.5172479E+01 0.86E-06 0.17E-06
Proper Torsion = -0.508549794801D+00 -0.5085478E+00 0.20E-05 0.38E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.452498135650D+00 0.4524990E+00 0.90E-06 0.20E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.270564574647D+02 0.2705646E+02 0.19E-05 0.68E-07
Total Energy = 36.004 kcal/mol
Read 52 atoms. Structure name, if any, appears on next line:
[JAMREU,52,52,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 52 0 1
Numbers of high, medium and low quality bend parameters = 81 0 5
Numbers of high, medium and low quality torsion parameters = 94 0 17
Interactions examined: 250 of 250 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.908145280229D+02 -0.9081452E+02 0.62E-05 0.69E-07
Stretch = 0.724514765464D+01 0.7245147E+01 0.43E-06 0.59E-07
Bend = 0.168197886532D+02 0.1681979E+02 0.67E-06 0.40E-07
Proper Torsion = 0.908053326645D+01 0.9080528E+01 0.50E-05 0.55E-06
Out-of-Plane = -0.158324027630D-01 -0.1583238E-01 0.20E-07 0.12E-05
Stretch-bend = 0.438721393342D+00 0.4387223E+00 0.95E-06 0.22E-05
Electrostatic = -0.179707553863D+03 -0.1797076E+03 0.38E-05 0.21E-07
Van der Waals = 0.553246672756D+02 0.5532467E+02 0.22E-05 0.40E-07
Total Energy = -90.815 kcal/mol
Read 53 atoms. Structure name, if any, appears on next line:
[JANDOR,53,53,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 50 2 4
Numbers of high, medium and low quality bend parameters = 72 1 23
Numbers of high, medium and low quality torsion parameters = 59 0 79
Interactions examined: 290 of 290 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.689108087161D+02 0.6891082E+02 0.11E-04 0.16E-06
Stretch = 0.474339269685D+01 0.4743394E+01 0.72E-06 0.15E-06
Bend = 0.201991673685D+02 0.2019917E+02 0.37E-05 0.18E-06
Proper Torsion = 0.298667024256D+02 0.2986671E+02 0.12E-04 0.40E-06
Out-of-Plane = -0.423124266821D+01 -0.4231241E+01 0.19E-05 0.45E-06
Stretch-bend = 0.291210474811D+00 0.2912087E+00 0.18E-05 0.60E-05
Electrostatic = -0.328909457271D+02 -0.3289095E+02 0.29E-06 0.89E-08
Van der Waals = 0.509325241457D+02 0.5093253E+02 0.23E-05 0.46E-07
Total Energy = 68.911 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[JANMAM,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 3 2
Numbers of high, medium and low quality bend parameters = 24 4 8
Numbers of high, medium and low quality torsion parameters = 24 5 14
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.976950175847D+02 0.9769501E+02 0.26E-05 0.27E-07
Stretch = 0.334595656596D+01 0.3345957E+01 0.20E-08 0.60E-09
Bend = 0.549484840773D+01 0.5494847E+01 0.21E-05 0.38E-06
Proper Torsion = 0.655374852940D+01 0.6553747E+01 0.18E-05 0.28E-06
Out-of-Plane = 0.119632156692D-01 0.1196322E-01 0.19E-08 0.15E-06
Stretch-bend = 0.420992377407D+00 0.4209925E+00 0.86E-07 0.21E-06
Electrostatic = 0.621101977370D+02 0.6211020E+02 0.12E-05 0.20E-07
Van der Waals = 0.197573107516D+02 0.1975731E+02 0.12E-06 0.59E-08
Total Energy = 97.695 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[JAPFAH,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 3
Numbers of high, medium and low quality bend parameters = 38 1 11
Numbers of high, medium and low quality torsion parameters = 42 0 30
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.304903417386D+02 0.3049034E+02 0.25E-05 0.81E-07
Stretch = 0.392600514426D+01 0.3926005E+01 0.26E-06 0.66E-07
Bend = 0.217589852912D+02 0.2175898E+02 0.17E-05 0.77E-07
Proper Torsion = 0.380832789027D+01 0.3808328E+01 0.22E-06 0.57E-07
Out-of-Plane = -0.991220237506D-01 -0.9912202E-01 0.61E-08 0.62E-07
Stretch-bend = -0.474238999553D+00 -0.4742382E+00 0.75E-06 0.16E-05
Electrostatic = -0.233415743182D+02 -0.2334157E+02 0.60E-06 0.26E-07
Van der Waals = 0.249119587544D+02 0.2491196E+02 0.60E-07 0.24E-08
Total Energy = 30.490 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JATBIP,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 1
Numbers of high, medium and low quality bend parameters = 28 0 8
Numbers of high, medium and low quality torsion parameters = 12 0 13
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.442044668467D+01 -0.4420444E+01 0.22E-05 0.50E-06
Stretch = 0.377368962015D+00 0.3773690E+00 0.25E-07 0.65E-07
Bend = 0.112686529561D+02 0.1126865E+02 0.19E-05 0.17E-06
Proper Torsion = 0.336744628266D+01 0.3367446E+01 0.34E-06 0.10E-06
Out-of-Plane = 0.373347472186D-08 0.3733474E-08 0.30E-15 0.81E-07
Stretch-bend = 0.549954089997D+00 0.5499545E+00 0.44E-06 0.81E-06
Electrostatic = -0.407727952426D+02 -0.4077279E+02 0.24E-05 0.60E-07
Van der Waals = 0.207889262634D+02 0.2078893E+02 0.11E-05 0.53E-07
Total Energy = -4.420 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[JATCOW,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 2
Numbers of high, medium and low quality bend parameters = 13 0 9
Numbers of high, medium and low quality torsion parameters = 0 0 28
Interactions examined: 65 of 65 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.658145139946D+02 -0.6581451E+02 0.75E-05 0.11E-06
Stretch = 0.693260027409D+00 0.6932600E+00 0.13E-07 0.19E-07
Bend = 0.461050450663D+01 0.4610508E+01 0.35E-05 0.75E-06
Proper Torsion = 0.206102649630D+01 0.2061026E+01 0.16E-06 0.78E-07
Out-of-Plane = 0.364344113954D+00 0.3643441E+00 0.36E-07 0.98E-07
Stretch-bend = -0.340036829984D+00 -0.3400365E+00 0.38E-06 0.11E-05
Electrostatic = -0.852816216888D+02 -0.8528162E+02 0.55E-05 0.64E-07
Van der Waals = 0.120780093800D+02 0.1207801E+02 0.23E-06 0.19E-07
Total Energy = -65.815 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[JATLOF,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #17 from 4 atoms ---
-- O #20 is doubly bonded to atom S #17
-- O #19 is doubly bonded to atom S #17
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 5 3
Numbers of high, medium and low quality bend parameters = 37 6 15
Numbers of high, medium and low quality torsion parameters = 25 4 41
Interactions examined: 164 of 164 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.377458366373D+03 -0.3774583E+03 0.23E-04 0.61E-07
Stretch = 0.342478467447D+01 0.3424785E+01 0.22E-06 0.65E-07
Bend = 0.126096500734D+02 0.1260966E+02 0.72E-05 0.57E-06
Proper Torsion = 0.844596051605D+01 0.8445959E+01 0.14E-05 0.17E-06
Out-of-Plane = -0.698869049457D+00 -0.6988690E+00 0.92E-10 0.13E-09
Stretch-bend = 0.481454273203D+00 0.4814523E+00 0.20E-05 0.43E-05
Electrostatic = -0.415604621302D+03 -0.4156046E+03 0.70E-05 0.17E-07
Van der Waals = 0.138832744411D+02 0.1388327E+02 0.36E-06 0.26E-07
Total Energy = -377.458 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[JATMEW,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #17 from 4 atoms ---
-- O #19 is doubly bonded to atom S #17
-- O #20 is doubly bonded to atom S #17
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 5 4
Numbers of high, medium and low quality bend parameters = 40 6 18
Numbers of high, medium and low quality torsion parameters = 21 4 49
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.130466734878D+03 -0.1304667E+03 0.14E-04 0.11E-06
Stretch = 0.206830325971D+01 0.2068303E+01 0.15E-06 0.73E-07
Bend = 0.148170489188D+02 0.1481705E+02 0.11E-05 0.72E-07
Proper Torsion = 0.988725492225D+01 0.9887256E+01 0.75E-06 0.75E-07
Out-of-Plane = -0.110547004247D+01 -0.1105470E+01 0.10E-06 0.91E-07
Stretch-bend = 0.120848857331D+01 0.1208487E+01 0.13E-05 0.11E-05
Electrostatic = -0.172397038508D+03 -0.1723970E+03 0.48E-05 0.28E-07
Van der Waals = 0.150546779985D+02 0.1505468E+02 0.35E-07 0.23E-08
Total Energy = -130.467 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[JAVGAO,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 2 2
Numbers of high, medium and low quality bend parameters = 29 1 7
Numbers of high, medium and low quality torsion parameters = 26 0 18
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.522751413715D+02 0.5227514E+02 0.25E-05 0.48E-07
Stretch = 0.206298524102D+01 0.2062985E+01 0.18E-06 0.87E-07
Bend = 0.310354710585D+01 0.3103547E+01 0.49E-06 0.16E-06
Proper Torsion = 0.890567175635D+01 0.8905672E+01 0.32E-06 0.36E-07
Out-of-Plane = 0.629758135224D-01 0.6297581E-01 0.45E-08 0.72E-07
Stretch-bend = 0.412811427035D+00 0.4128112E+00 0.24E-06 0.57E-06
Electrostatic = 0.160762023468D+02 0.1607620E+02 0.46E-07 0.28E-08
Van der Waals = 0.216509476810D+02 0.2165095E+02 0.20E-05 0.93E-07
Total Energy = 52.275 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[JAWJIA,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 36 0 3
Numbers of high, medium and low quality bend parameters = 55 0 13
Numbers of high, medium and low quality torsion parameters = 62 0 41
Interactions examined: 210 of 210 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.792323625214D+02 -0.7923234E+02 0.25E-04 0.31E-06
Stretch = 0.347346948843D+01 0.3473470E+01 0.73E-08 0.21E-08
Bend = 0.366152793305D+02 0.3661529E+02 0.12E-04 0.33E-06
Proper Torsion = 0.171999712816D+02 0.1719997E+02 0.87E-06 0.51E-07
Out-of-Plane = -0.866348611485D+00 -0.8663486E+00 0.47E-07 0.54E-07
Stretch-bend = -0.310850063527D+01 -0.3108500E+01 0.87E-06 0.28E-06
Electrostatic = -0.155542284272D+03 -0.1555423E+03 0.22E-05 0.14E-07
Van der Waals = 0.229960508970D+02 0.2299605E+02 0.10E-05 0.44E-07
Total Energy = -79.232 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[JAWMAV,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 0
Numbers of high, medium and low quality bend parameters = 19 0 3
Numbers of high, medium and low quality torsion parameters = 28 0 5
Interactions examined: 67 of 67 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.330800397510D+02 0.3308004E+02 0.23E-06 0.69E-08
Stretch = 0.576953169864D+00 0.5769531E+00 0.57E-07 0.98E-07
Bend = 0.156001980462D+01 0.1560020E+01 0.73E-07 0.47E-07
Proper Torsion = 0.529512861772D+01 0.5295129E+01 0.20E-06 0.39E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.403958422572D+00 -0.4039586E+00 0.14E-06 0.34E-06
Electrostatic = 0.235709893732D+02 0.2357099E+02 0.17E-05 0.71E-07
Van der Waals = 0.248090720819D+01 0.2480907E+01 0.24E-06 0.99E-07
Total Energy = 33.080 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[JAWVEI,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 6
Numbers of high, medium and low quality bend parameters = 30 0 22
Numbers of high, medium and low quality torsion parameters = 26 0 45
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.269710517549D+02 0.2697105E+02 0.23E-05 0.86E-07
Stretch = 0.206248901808D+01 0.2062489E+01 0.15E-07 0.71E-08
Bend = 0.323737217954D+01 0.3237375E+01 0.33E-05 0.10E-05
Proper Torsion = 0.220382091269D+01 0.2203821E+01 0.21E-06 0.94E-07
Out-of-Plane = 0.414097669177D-02 0.4140978E-02 0.59E-09 0.14E-06
Stretch-bend = -0.885074379683D-01 -0.8850770E-01 0.26E-06 0.29E-05
Electrostatic = 0.248636956348D+01 0.2486370E+01 0.46E-07 0.19E-07
Van der Waals = 0.170653665424D+02 0.1706537E+02 0.20E-06 0.12E-07
Total Energy = 26.971 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[JAWZEM,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 2 2
Numbers of high, medium and low quality bend parameters = 22 1 9
Numbers of high, medium and low quality torsion parameters = 8 0 36
Interactions examined: 96 of 96 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.994101106028D+02 0.9941010E+02 0.78E-05 0.78E-07
Stretch = 0.288594653791D+01 0.2885946E+01 0.26E-06 0.92E-07
Bend = 0.842804618926D+01 0.8428044E+01 0.19E-05 0.22E-06
Proper Torsion = 0.243052340591D-02 0.2430052E-02 0.47E-06 0.19E-03
Out-of-Plane = 0.161823450708D-02 0.1618235E-02 0.66E-10 0.41E-07
Stretch-bend = -0.267329784925D+01 -0.2673298E+01 0.21E-06 0.77E-07
Electrostatic = 0.918748748912D+02 0.9187488E+02 0.46E-05 0.50E-07
Van der Waals = -0.110950792417D+01 -0.1109508E+01 0.58E-08 0.52E-08
Total Energy = 99.410 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[JAZGOG,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 4 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 5
Numbers of high, medium and low quality bend parameters = 44 8 16
Numbers of high, medium and low quality torsion parameters = 65 6 44
Interactions examined: 216 of 216 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.284124245167D+02 0.2841242E+02 0.81E-05 0.28E-06
Stretch = 0.388831884045D+01 0.3888319E+01 0.41E-06 0.11E-06
Bend = 0.158575178842D+02 0.1585751E+02 0.45E-05 0.28E-06
Proper Torsion = 0.160307951489D+02 0.1603079E+02 0.29E-05 0.18E-06
Out-of-Plane = 0.156486103272D-03 0.1564861E-03 0.13E-10 0.81E-07
Stretch-bend = -0.296584670646D+00 -0.2965856E+00 0.95E-06 0.32E-05
Electrostatic = -0.278042349424D+02 -0.2780423E+02 0.14E-05 0.50E-07
Van der Waals = 0.207364557702D+02 0.2073646E+02 0.18E-05 0.85E-07
Total Energy = 28.412 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[JAZVIP10,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #18 from 4 atoms ---
-- O #19 is doubly bonded to atom S #18
-- O #20 is doubly bonded to atom S #18
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 6 2
Numbers of high, medium and low quality bend parameters = 43 8 9
Numbers of high, medium and low quality torsion parameters = 48 4 34
Interactions examined: 181 of 181 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.261224478567D+02 -0.2612245E+02 0.18E-05 0.69E-07
Stretch = 0.275776319033D+01 0.2757763E+01 0.43E-07 0.16E-07
Bend = 0.111408265272D+02 0.1114083E+02 0.65E-06 0.59E-07
Proper Torsion = 0.151931322033D+02 0.1519313E+02 0.20E-06 0.13E-07
Out-of-Plane = 0.758486768199D-02 0.7584869E-02 0.12E-08 0.16E-06
Stretch-bend = 0.124630641428D+01 0.1246306E+01 0.11E-06 0.92E-07
Electrostatic = -0.710906401735D+02 -0.7109064E+02 0.30E-05 0.42E-07
Van der Waals = 0.146225791140D+02 0.1462258E+02 0.49E-06 0.34E-07
Total Energy = -26.122 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[JAZZOZ10,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #11 from 4 atoms ---
-- O #13 is doubly bonded to atom S #11
-- O #12 is doubly bonded to atom S #11
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 6 1
Numbers of high, medium and low quality bend parameters = 48 9 10
Numbers of high, medium and low quality torsion parameters = 56 6 39
Interactions examined: 207 of 207 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.326730266587D+02 -0.3267302E+02 0.72E-05 0.22E-06
Stretch = 0.251437414929D+01 0.2514375E+01 0.58E-06 0.23E-06
Bend = 0.178672226949D+02 0.1786723E+02 0.30E-05 0.17E-06
Proper Torsion = 0.422517621966D+01 0.4225176E+01 0.11E-06 0.27E-07
Out-of-Plane = 0.464660783751D+00 0.4646608E+00 0.40E-07 0.85E-07
Stretch-bend = 0.349357471619D+00 0.3493577E+00 0.19E-06 0.55E-06
Electrostatic = -0.811937850038D+02 -0.8119378E+02 0.60E-05 0.74E-07
Van der Waals = 0.230999670259D+02 0.2309997E+02 0.98E-06 0.42E-07
Total Energy = -32.673 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[JEBFEB01,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 1 3
Numbers of high, medium and low quality bend parameters = 36 0 12
Numbers of high, medium and low quality torsion parameters = 47 0 27
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.308947568913D+02 -0.3089474E+02 0.14E-04 0.45E-06
Stretch = 0.322062494464D+01 0.3220625E+01 0.26E-06 0.81E-07
Bend = 0.105317527730D+02 0.1053176E+02 0.55E-05 0.53E-06
Proper Torsion = 0.157831827898D+02 0.1578318E+02 0.13E-05 0.80E-07
Out-of-Plane = -0.131314760210D+01 -0.1313147E+01 0.18E-06 0.13E-06
Stretch-bend = -0.219903400627D+01 -0.2199032E+01 0.24E-05 0.11E-05
Electrostatic = -0.808877078486D+02 -0.8088771E+02 0.49E-05 0.61E-07
Van der Waals = 0.239695720583D+02 0.2396957E+02 0.90E-08 0.37E-09
Total Energy = -30.895 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[JECVES,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 4
Numbers of high, medium and low quality bend parameters = 37 1 18
Numbers of high, medium and low quality torsion parameters = 30 0 50
Interactions examined: 167 of 167 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.998904899971D+02 0.9989050E+02 0.53E-05 0.53E-07
Stretch = 0.130301379940D+01 0.1303014E+01 0.12E-06 0.93E-07
Bend = 0.752098563221D+01 0.7520989E+01 0.28E-05 0.38E-06
Proper Torsion = 0.383551785378D+01 0.3835518E+01 0.30E-07 0.77E-08
Out-of-Plane = 0.139587661175D-01 0.1395877E-01 0.92E-09 0.66E-07
Stretch-bend = 0.827959799367D+00 0.8279601E+00 0.33E-06 0.40E-06
Electrostatic = 0.724875863819D+02 0.7248759E+02 0.70E-05 0.97E-07
Van der Waals = 0.139014677643D+02 0.1390147E+02 0.44E-06 0.32E-07
Total Energy = 99.890 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JECVUI,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 0
Numbers of high, medium and low quality bend parameters = 35 0 2
Numbers of high, medium and low quality torsion parameters = 28 0 10
Interactions examined: 98 of 98 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.823604940993D+02 -0.8236050E+02 0.24E-05 0.29E-07
Stretch = 0.851158012157D+00 0.8511580E+00 0.49E-07 0.57E-07
Bend = 0.554956504442D+01 0.5549562E+01 0.26E-05 0.47E-06
Proper Torsion = 0.192047354065D+01 0.1920471E+01 0.31E-05 0.16E-05
Out-of-Plane = -0.102475316660D+01 -0.1024753E+01 0.73E-07 0.71E-07
Stretch-bend = -0.303100435488D+00 -0.3030998E+00 0.65E-06 0.22E-05
Electrostatic = -0.104331913834D+03 -0.1043319E+03 0.47E-05 0.45E-07
Van der Waals = 0.149780767392D+02 0.1497808E+02 0.20E-06 0.13E-07
Total Energy = -82.360 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[JECYIZ,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 4 2
Numbers of high, medium and low quality bend parameters = 64 4 12
Numbers of high, medium and low quality torsion parameters = 77 5 38
Interactions examined: 241 of 241 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.100920192941D+02 -0.1009202E+02 0.21E-06 0.21E-07
Stretch = 0.251142396136D+01 0.2511424E+01 0.14E-06 0.54E-07
Bend = 0.169734916773D+02 0.1697349E+02 0.19E-05 0.11E-06
Proper Torsion = -0.151779323002D+02 -0.1517793E+02 0.14E-05 0.92E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.555923032597D-01 0.5559100E-01 0.13E-05 0.24E-04
Electrostatic = -0.310326788010D+02 -0.3103268E+02 0.20E-06 0.63E-08
Van der Waals = 0.165780838652D+02 0.1657808E+02 0.83E-06 0.50E-07
Total Energy = -10.092 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[JEFRAN,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 6
Numbers of high, medium and low quality bend parameters = 41 0 20
Numbers of high, medium and low quality torsion parameters = 12 0 52
Interactions examined: 161 of 161 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.210249780365D+03 -0.2102498E+03 0.92E-05 0.44E-07
Stretch = 0.214278226757D+01 0.2142783E+01 0.66E-06 0.31E-06
Bend = 0.963204310829D+01 0.9632047E+01 0.36E-05 0.37E-06
Proper Torsion = 0.110537892618D+02 0.1105379E+02 0.83E-06 0.75E-07
Out-of-Plane = -0.240665375406D+00 -0.2406653E+00 0.89E-07 0.37E-06
Stretch-bend = 0.273311221027D+00 0.2733102E+00 0.11E-05 0.39E-05
Electrostatic = -0.276234332374D+03 -0.2762343E+03 0.18E-04 0.67E-07
Van der Waals = 0.431232915261D+02 0.4312329E+02 0.51E-06 0.12E-07
Total Energy = -210.250 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[JEHCUU01,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 1
Numbers of high, medium and low quality bend parameters = 28 0 9
Numbers of high, medium and low quality torsion parameters = 13 0 30
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.579010336181D+02 -0.5790104E+02 0.17E-05 0.29E-07
Stretch = 0.856230161355D+00 0.8562302E+00 0.22E-07 0.25E-07
Bend = 0.870899975222D+01 0.8708997E+01 0.30E-05 0.34E-06
Proper Torsion = 0.249822953872D+01 0.2498230E+01 0.20E-06 0.81E-07
Out-of-Plane = 0.581659248282D+00 0.5816593E+00 0.91E-08 0.16E-07
Stretch-bend = 0.343445372125D+00 0.3434459E+00 0.55E-06 0.16E-05
Electrostatic = -0.900650690398D+02 -0.9006507E+02 0.56E-05 0.62E-07
Van der Waals = 0.191754713491D+02 0.1917547E+02 0.10E-05 0.52E-07
Total Energy = -57.901 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[JEHXOJ,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 5 1
Numbers of high, medium and low quality bend parameters = 19 9 5
Numbers of high, medium and low quality torsion parameters = 20 13 9
Interactions examined: 95 of 95 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.887261612191D+02 0.8872616E+02 0.31E-05 0.35E-07
Stretch = 0.268034629431D+01 0.2680346E+01 0.28E-06 0.11E-06
Bend = 0.781784928124D+01 0.7817848E+01 0.11E-05 0.14E-06
Proper Torsion = -0.779891955328D+01 -0.7798920E+01 0.12E-06 0.16E-07
Out-of-Plane = 0.868289587918D-02 0.8682895E-02 0.43E-09 0.49E-07
Stretch-bend = -0.755184694071D-01 -0.7551826E-01 0.21E-06 0.28E-05
Electrostatic = 0.700181587070D+02 0.7001816E+02 0.84E-05 0.12E-06
Van der Waals = 0.160755620634D+02 0.1607556E+02 0.54E-06 0.34E-07
Total Energy = 88.726 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[JELKUG,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 2 2
Numbers of high, medium and low quality bend parameters = 34 3 6
Numbers of high, medium and low quality torsion parameters = 50 6 10
Interactions examined: 131 of 131 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.732036055365D+02 0.7320361E+02 0.75E-05 0.10E-06
Stretch = 0.149064012903D+01 0.1490640E+01 0.85E-07 0.57E-07
Bend = 0.869756257552D+01 0.8697561E+01 0.23E-05 0.26E-06
Proper Torsion = -0.355574650093D+01 -0.3555746E+01 0.18E-06 0.52E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.211305364520D-01 -0.2113029E-01 0.24E-06 0.12E-04
Electrostatic = 0.591361998698D+02 0.5913620E+02 0.37E-05 0.63E-07
Van der Waals = 0.745607999957D+01 0.7456080E+01 0.40E-07 0.53E-08
Total Energy = 73.204 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JELREX,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 3
Numbers of high, medium and low quality bend parameters = 30 0 11
Numbers of high, medium and low quality torsion parameters = 26 0 34
Interactions examined: 127 of 127 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.145488527117D+02 -0.1454885E+02 0.65E-05 0.44E-06
Stretch = 0.192111328340D+01 0.1921113E+01 0.31E-07 0.16E-07
Bend = 0.233578089449D+02 0.2335781E+02 0.39E-05 0.17E-06
Proper Torsion = 0.624929185261D+01 0.6249291E+01 0.91E-06 0.15E-06
Out-of-Plane = 0.675734008137D-01 0.6757344E-01 0.35E-07 0.51E-06
Stretch-bend = -0.109580299505D+01 -0.1095802E+01 0.69E-06 0.63E-06
Electrostatic = -0.727072859053D+02 -0.7270728E+02 0.29E-05 0.40E-07
Van der Waals = 0.276584487070D+02 0.2765845E+02 0.14E-05 0.52E-07
Total Energy = -14.549 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[JELRIB,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 3
Numbers of high, medium and low quality bend parameters = 28 0 9
Numbers of high, medium and low quality torsion parameters = 26 0 23
Interactions examined: 109 of 109 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.261127493211D+02 -0.2611274E+02 0.59E-05 0.23E-06
Stretch = 0.186572403508D+01 0.1865724E+01 0.68E-07 0.36E-07
Bend = 0.224980669206D+02 0.2249807E+02 0.94E-06 0.42E-07
Proper Torsion = 0.300718002247D+01 0.3007180E+01 0.47E-07 0.16E-07
Out-of-Plane = 0.215955726165D-01 0.2159557E-01 0.14E-08 0.66E-07
Stretch-bend = -0.136253502722D+01 -0.1362533E+01 0.18E-05 0.13E-05
Electrostatic = -0.697102530082D+02 -0.6971025E+02 0.22E-05 0.31E-07
Van der Waals = 0.175674721635D+02 0.1756747E+02 0.29E-06 0.17E-07
Total Energy = -26.113 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[JEMHIS,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 4 0
Numbers of high, medium and low quality bend parameters = 15 8 2
Numbers of high, medium and low quality torsion parameters = 13 6 11
Interactions examined: 69 of 69 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.833005684746D+01 -0.8330057E+01 0.30E-06 0.36E-07
Stretch = 0.500680750986D+00 0.5006808E+00 0.63E-08 0.13E-07
Bend = 0.127181443921D+02 0.1271814E+02 0.93E-06 0.73E-07
Proper Torsion = -0.125014529020D+02 -0.1250145E+02 0.46E-06 0.36E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.820835508616D+00 -0.8208357E+00 0.20E-06 0.24E-06
Electrostatic = -0.977649702420D+01 -0.9776498E+01 0.14E-06 0.14E-07
Van der Waals = 0.154990344428D+01 0.1549903E+01 0.51E-07 0.33E-07
Total Energy = -8.330 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JEMWUT,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 0
Numbers of high, medium and low quality bend parameters = 34 0 10
Numbers of high, medium and low quality torsion parameters = 26 0 25
Interactions examined: 119 of 119 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.278454447612D+02 0.2784545E+02 0.28E-05 0.10E-06
Stretch = 0.207346949849D+01 0.2073469E+01 0.98E-07 0.47E-07
Bend = 0.110736915159D+02 0.1107369E+02 0.18E-05 0.16E-06
Proper Torsion = -0.320469590133D+01 -0.3204695E+01 0.12E-05 0.36E-06
Out-of-Plane = 0.950842371372D-02 0.9508424E-02 0.21E-09 0.22E-07
Stretch-bend = 0.653904812856D+00 0.6539050E+00 0.10E-06 0.16E-06
Electrostatic = -0.580606024685D+00 -0.5806060E+00 0.19E-07 0.32E-07
Van der Waals = 0.178201724362D+02 0.1782017E+02 0.11E-05 0.61E-07
Total Energy = 27.845 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[JESFES,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 4
Numbers of high, medium and low quality bend parameters = 28 0 14
Numbers of high, medium and low quality torsion parameters = 12 0 36
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.342471047806D+03 -0.3424710E+03 0.90E-05 0.26E-07
Stretch = 0.445693475150D+01 0.4456936E+01 0.11E-05 0.25E-06
Bend = 0.396212631442D+01 0.3962124E+01 0.22E-05 0.56E-06
Proper Torsion = -0.481418950025D+01 -0.4814190E+01 0.89E-06 0.18E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.986665386359D+00 -0.9866650E+00 0.44E-06 0.44E-06
Electrostatic = -0.351137345482D+03 -0.3511374E+03 0.14E-04 0.40E-07
Van der Waals = 0.604809149681D+01 0.6048091E+01 0.56E-06 0.93E-07
Total Energy = -342.471 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[JETJUN,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #7 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- O #11 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 8 0
Numbers of high, medium and low quality bend parameters = 8 17 3
Numbers of high, medium and low quality torsion parameters = 4 15 20
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.122483136523D+03 -0.1224831E+03 0.25E-05 0.21E-07
Stretch = 0.265835051145D+01 0.2658351E+01 0.19E-06 0.73E-07
Bend = 0.174450943592D+02 0.1744509E+02 0.50E-05 0.29E-06
Proper Torsion = -0.331248982263D+02 -0.3312490E+02 0.12E-05 0.37E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.767174391901D+00 -0.7671736E+00 0.74E-06 0.97E-06
Electrostatic = -0.116271363391D+03 -0.1162714E+03 0.11E-05 0.93E-08
Van der Waals = 0.757685461488D+01 0.7576854E+01 0.39E-06 0.51E-07
Total Energy = -122.483 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[JEVXIR,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 1
Numbers of high, medium and low quality bend parameters = 42 0 4
Numbers of high, medium and low quality torsion parameters = 54 0 12
Interactions examined: 138 of 138 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.424555424213D+02 0.4245554E+02 0.11E-05 0.26E-07
Stretch = 0.211756261823D+01 0.2117563E+01 0.86E-07 0.41E-07
Bend = 0.487500522382D+01 0.4875008E+01 0.24E-05 0.49E-06
Proper Torsion = 0.318757965315D+01 0.3187579E+01 0.50E-06 0.16E-06
Out-of-Plane = -0.375677819536D+00 -0.3756778E+00 0.25E-07 0.67E-07
Stretch-bend = 0.283770498306D+00 0.2837710E+00 0.51E-06 0.18E-05
Electrostatic = 0.128627421206D+02 0.1286274E+02 0.30E-06 0.24E-07
Van der Waals = 0.195045601267D+02 0.1950456E+02 0.16E-05 0.80E-07
Total Energy = 42.456 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[JEWFAS,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #5 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 2 2
Numbers of high, medium and low quality bend parameters = 59 2 10
Numbers of high, medium and low quality torsion parameters = 57 3 38
Interactions examined: 208 of 208 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.165026497910D+03 -0.1650265E+03 0.87E-05 0.52E-07
Stretch = 0.297938570528D+01 0.2979386E+01 0.91E-07 0.31E-07
Bend = 0.483510051049D+01 0.4835103E+01 0.16E-05 0.32E-06
Proper Torsion = -0.104751537834D+02 -0.1047515E+02 0.81E-06 0.78E-07
Out-of-Plane = 0.262644097793D-02 0.2626441E-02 0.44E-09 0.17E-06
Stretch-bend = 0.887754267677D+00 0.8877543E+00 0.62E-08 0.70E-08
Electrostatic = -0.191472986150D+03 -0.1914730E+03 0.95E-05 0.49E-07
Van der Waals = 0.282167750991D+02 0.2821678E+02 0.80E-06 0.28E-07
Total Energy = -165.026 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[JEWPIK,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 2 1
Numbers of high, medium and low quality bend parameters = 24 2 11
Numbers of high, medium and low quality torsion parameters = 14 0 40
Interactions examined: 112 of 112 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.595193704010D+02 0.5951937E+02 0.63E-06 0.11E-07
Stretch = 0.298822917420D+01 0.2988229E+01 0.14E-06 0.46E-07
Bend = 0.269511789655D+02 0.2695119E+02 0.44E-05 0.16E-06
Proper Torsion = 0.157450020976D+02 0.1574500E+02 0.51E-05 0.32E-06
Out-of-Plane = -0.300156508628D+01 -0.3001565E+01 0.13E-06 0.44E-07
Stretch-bend = -0.341955765228D+01 -0.3419557E+01 0.56E-06 0.16E-06
Electrostatic = 0.131304905849D+02 0.1313049E+02 0.28E-06 0.21E-07
Van der Waals = 0.712559231738D+01 0.7125592E+01 0.86E-07 0.12E-07
Total Energy = 59.519 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[JEXREJ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #5 is doubly bonded to atom S #2
-- O #6 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 9 0
Numbers of high, medium and low quality bend parameters = 36 22 2
Numbers of high, medium and low quality torsion parameters = 30 32 12
Interactions examined: 168 of 168 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.927011964654D+02 -0.9270119E+02 0.93E-05 0.10E-06
Stretch = 0.262469553346D+01 0.2624696E+01 0.24E-06 0.93E-07
Bend = 0.106587587352D+02 0.1065876E+02 0.38E-06 0.36E-07
Proper Torsion = 0.223450987029D+02 0.2234510E+02 0.21E-06 0.93E-08
Out-of-Plane = -0.166825108123D+00 -0.1668251E+00 0.22E-07 0.13E-06
Stretch-bend = -0.645730394018D+00 -0.6457300E+00 0.49E-06 0.77E-06
Electrostatic = -0.159992311563D+03 -0.1599923E+03 0.20E-05 0.12E-07
Van der Waals = 0.324751176281D+02 0.3247512E+02 0.90E-06 0.28E-07
Total Energy = -92.701 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[JEYBUK,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 1
Numbers of high, medium and low quality bend parameters = 33 0 5
Numbers of high, medium and low quality torsion parameters = 23 0 33
Interactions examined: 118 of 118 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.250214754156D+01 0.2502147E+01 0.58E-06 0.23E-06
Stretch = 0.198520297377D+01 0.1985203E+01 0.65E-07 0.33E-07
Bend = 0.454884056575D+01 0.4548839E+01 0.15E-05 0.32E-06
Proper Torsion = 0.168667364315D-01 0.1686699E-01 0.25E-06 0.15E-04
Out-of-Plane = 0.216707457682D-02 0.2167074E-02 0.10E-09 0.47E-07
Stretch-bend = -0.616367497201D+00 -0.6163673E+00 0.22E-06 0.35E-06
Electrostatic = -0.191535603640D+02 -0.1915356E+02 0.27E-06 0.14E-07
Van der Waals = 0.157189980522D+02 0.1571900E+02 0.97E-07 0.62E-08
Total Energy = 2.502 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[JIDHIN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #14 is doubly bonded to atom S #1
-- O #15 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 4 4
Numbers of high, medium and low quality bend parameters = 32 8 19
Numbers of high, medium and low quality torsion parameters = 30 10 44
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.479842330723D+02 0.4798424E+02 0.46E-05 0.96E-07
Stretch = 0.159734120212D+01 0.1597341E+01 0.97E-07 0.61E-07
Bend = 0.534067313246D+01 0.5340677E+01 0.41E-05 0.77E-06
Proper Torsion = 0.109808614677D+01 0.1098086E+01 0.91E-07 0.83E-07
Out-of-Plane = 0.154829636700D-01 0.1548296E-01 0.25E-08 0.16E-06
Stretch-bend = 0.429487650151D+00 0.4294882E+00 0.53E-06 0.12E-05
Electrostatic = 0.174676214870D+02 0.1746762E+02 0.64E-06 0.36E-07
Van der Waals = 0.220355404901D+02 0.2203554E+02 0.86E-06 0.39E-07
Total Energy = 47.984 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[JIFYUS,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #22 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 3 3
Numbers of high, medium and low quality bend parameters = 23 5 14
Numbers of high, medium and low quality torsion parameters = 23 7 30
Interactions examined: 127 of 127 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.800536137687D+02 -0.8005361E+02 0.20E-05 0.25E-07
Stretch = 0.264781130653D+01 0.2647811E+01 0.13E-06 0.50E-07
Bend = 0.825968191832D+01 0.8259680E+01 0.21E-05 0.26E-06
Proper Torsion = -0.626631776637D+01 -0.6266318E+01 0.78E-07 0.12E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.165654311702D+00 -0.1656541E+00 0.26E-06 0.16E-05
Electrostatic = -0.104610736443D+03 -0.1046107E+03 0.34E-05 0.33E-07
Van der Waals = 0.200816015272D+02 0.2008160E+02 0.57E-06 0.28E-07
Total Energy = -80.054 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[JIGCIL,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 5
Numbers of high, medium and low quality bend parameters = 9 0 16
Numbers of high, medium and low quality torsion parameters = 0 0 32
Interactions examined: 73 of 73 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.521753076058D+02 0.5217531E+02 0.44E-05 0.85E-07
Stretch = 0.215960445549D+01 0.2159605E+01 0.33E-06 0.15E-06
Bend = 0.296114589644D+02 0.2961147E+02 0.10E-04 0.35E-06
Proper Torsion = 0.107018821188D+01 0.1070187E+01 0.88E-06 0.82E-06
Out-of-Plane = -0.318675404701D+00 -0.3186754E+00 0.59E-08 0.18E-07
Stretch-bend = 0.318598247642D+00 0.3185981E+00 0.22E-06 0.68E-06
Electrostatic = 0.186942535569D+02 0.1869425E+02 0.36E-06 0.20E-07
Van der Waals = 0.639879574147D+00 0.6398796E+00 0.10E-07 0.16E-07
Total Energy = 52.175 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[JIGRAS,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 4 2
Numbers of high, medium and low quality bend parameters = 18 4 11
Numbers of high, medium and low quality torsion parameters = 9 0 27
Interactions examined: 91 of 91 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.469594091726D+02 0.4695940E+02 0.52E-05 0.11E-06
Stretch = 0.115862065084D+01 0.1158621E+01 0.55E-07 0.47E-07
Bend = 0.807854246670D+01 0.8078540E+01 0.36E-05 0.44E-06
Proper Torsion = -0.146650721617D+01 -0.1466507E+01 0.20E-07 0.13E-07
Out-of-Plane = 0.190472142090D-07 0.1904722E-07 0.29E-14 0.15E-06
Stretch-bend = 0.488500132550D+00 0.4884996E+00 0.58E-06 0.12E-05
Electrostatic = 0.191665648644D+02 0.1916656E+02 0.77E-07 0.40E-08
Van der Waals = 0.195336882552D+02 0.1953369E+02 0.66E-06 0.34E-07
Total Energy = 46.959 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[JIHVEB,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 2 2
Numbers of high, medium and low quality bend parameters = 6 1 7
Numbers of high, medium and low quality torsion parameters = 0 0 13
Interactions examined: 37 of 37 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.830717187474D+02 0.8307173E+02 0.52E-05 0.62E-07
Stretch = 0.398573985899D+00 0.3985740E+00 0.51E-07 0.13E-06
Bend = 0.802534481699D+01 0.8025351E+01 0.58E-05 0.72E-06
Proper Torsion = 0.390991575578D+01 0.3909916E+01 0.31E-06 0.79E-07
Out-of-Plane = 0.949906333493D-01 0.9499063E-01 0.79E-10 0.83E-09
Stretch-bend = 0.592551326064D+00 0.5925508E+00 0.57E-06 0.96E-06
Electrostatic = 0.634662574513D+02 0.6346626E+02 0.23E-05 0.36E-07
Van der Waals = 0.658408477800D+01 0.6584085E+01 0.21E-06 0.32E-07
Total Energy = 83.072 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[JIKHUG,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 2
Numbers of high, medium and low quality bend parameters = 44 0 7
Numbers of high, medium and low quality torsion parameters = 58 0 20
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.402673735076D+02 -0.4026738E+02 0.24E-05 0.61E-07
Stretch = 0.190461912126D+01 0.1904619E+01 0.21E-06 0.11E-06
Bend = 0.581878370742D+01 0.5818781E+01 0.23E-05 0.40E-06
Proper Torsion = 0.871507786920D+01 0.8715078E+01 0.47E-06 0.54E-07
Out-of-Plane = -0.300368480642D-01 -0.3003685E-01 0.26E-10 0.86E-09
Stretch-bend = 0.560260503239D+00 0.5602602E+00 0.33E-06 0.58E-06
Electrostatic = -0.832284837990D+02 -0.8322848E+02 0.63E-05 0.76E-07
Van der Waals = 0.259924059384D+02 0.2599241E+02 0.10E-05 0.38E-07
Total Energy = -40.267 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[JILWUW,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
PI PAIR ON DICOORD N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 7 4
Numbers of high, medium and low quality bend parameters = 6 4 19
Numbers of high, medium and low quality torsion parameters = 5 0 36
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.116516728054D+03 0.1165167E+03 0.12E-04 0.10E-06
Stretch = 0.332060446628D+01 0.3320605E+01 0.96E-07 0.29E-07
Bend = 0.951316745577D+01 0.9513159E+01 0.96E-05 0.10E-05
Proper Torsion = 0.187060935420D+01 0.1870609E+01 0.31E-06 0.17E-06
Out-of-Plane = 0.654315371238D-01 0.6543154E-01 0.19E-08 0.29E-07
Stretch-bend = 0.504573036530D+00 0.5045739E+00 0.85E-06 0.17E-05
Electrostatic = 0.774698924772D+02 0.7746989E+02 0.19E-05 0.25E-07
Van der Waals = 0.237724497270D+02 0.2377245E+02 0.23E-06 0.98E-08
Total Energy = 116.517 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[JINDAL,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 5 1
Numbers of high, medium and low quality bend parameters = 19 12 3
Numbers of high, medium and low quality torsion parameters = 20 18 7
Interactions examined: 100 of 100 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.483469410671D+02 0.4834694E+02 0.20E-05 0.41E-07
Stretch = 0.144444634641D+01 0.1444446E+01 0.21E-07 0.15E-07
Bend = 0.427624763276D+01 0.4276247E+01 0.61E-06 0.14E-06
Proper Torsion = 0.115034426325D+02 0.1150344E+02 0.82E-06 0.71E-07
Out-of-Plane = 0.223195035032D-01 0.2231950E-01 0.37E-09 0.17E-07
Stretch-bend = 0.372105777580D+00 0.3721055E+00 0.30E-06 0.80E-06
Electrostatic = 0.120447207291D+02 0.1204472E+02 0.79E-07 0.66E-08
Van der Waals = 0.186836584452D+02 0.1868366E+02 0.18E-05 0.94E-07
Total Energy = 48.347 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[JINDOZ,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #5 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 4 2
Numbers of high, medium and low quality bend parameters = 47 6 11
Numbers of high, medium and low quality torsion parameters = 35 0 58
Interactions examined: 192 of 192 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.359814919678D+01 0.3598151E+01 0.20E-05 0.56E-06
Stretch = 0.712219281276D+01 0.7122192E+01 0.43E-06 0.60E-07
Bend = 0.190006395924D+02 0.1900064E+02 0.32E-05 0.17E-06
Proper Torsion = 0.523470091401D+01 0.5234702E+01 0.12E-05 0.23E-06
Out-of-Plane = 0.110148360476D-01 0.1101484E-01 0.14E-09 0.13E-07
Stretch-bend = 0.113044901125D+01 0.1130448E+01 0.10E-05 0.91E-06
Electrostatic = -0.645402137638D+02 -0.6454021E+02 0.77E-06 0.12E-07
Van der Waals = 0.356393657941D+02 0.3563937E+02 0.36E-06 0.10E-07
Total Energy = 3.598 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[JIRJID,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 4 2
Numbers of high, medium and low quality bend parameters = 5 6 8
Numbers of high, medium and low quality torsion parameters = 1 6 12
Interactions examined: 50 of 50 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.131996898358D+02 -0.1319969E+02 0.92E-06 0.70E-07
Stretch = 0.469148560018D-01 0.4691486E-01 0.46E-08 0.98E-07
Bend = 0.825208098970D+00 0.8252081E+00 0.29E-07 0.35E-07
Proper Torsion = 0.179289434545D+01 0.1792894E+01 0.14E-06 0.77E-07
Out-of-Plane = 0.937051247410D-10 0.9370513E-10 0.47E-17 0.50E-07
Stretch-bend = 0.365101519519D-01 0.3651005E-01 0.11E-06 0.29E-05
Electrostatic = -0.186425447288D+02 -0.1864254E+02 0.94E-06 0.50E-07
Van der Waals = 0.274132744054D+01 0.2741328E+01 0.15E-06 0.56E-07
Total Energy = -13.200 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[JISZAM,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 0
Numbers of high, medium and low quality bend parameters = 59 0 3
Numbers of high, medium and low quality torsion parameters = 70 0 19
Interactions examined: 185 of 185 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.321817758907D+02 -0.3218178E+02 0.21E-05 0.64E-07
Stretch = 0.448877833871D+01 0.4488777E+01 0.12E-05 0.26E-06
Bend = 0.211267857765D+02 0.2112679E+02 0.14E-05 0.67E-07
Proper Torsion = 0.265244515652D+01 0.2652444E+01 0.13E-05 0.48E-06
Out-of-Plane = 0.140668616903D-01 0.1406686E-01 0.25E-09 0.18E-07
Stretch-bend = -0.122527339529D+01 -0.1225273E+01 0.25E-07 0.20E-07
Electrostatic = -0.938010828074D+02 -0.9380109E+02 0.36E-05 0.39E-07
Van der Waals = 0.345625041786D+02 0.3456250E+02 0.36E-06 0.11E-07
Total Energy = -32.182 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[JITMII,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #7 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 3 1
Numbers of high, medium and low quality bend parameters = 49 3 12
Numbers of high, medium and low quality torsion parameters = 46 0 46
Interactions examined: 189 of 189 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.368854659481D+02 0.3688547E+02 0.16E-05 0.43E-07
Stretch = 0.489343792393D+01 0.4893439E+01 0.89E-06 0.18E-06
Bend = 0.975596113676D+01 0.9755962E+01 0.12E-05 0.13E-06
Proper Torsion = -0.406341494553D+01 -0.4063416E+01 0.11E-05 0.26E-06
Out-of-Plane = -0.935943958581D-01 -0.9359441E-01 0.62E-08 0.66E-07
Stretch-bend = 0.415715000360D+00 0.4157143E+00 0.71E-06 0.17E-05
Electrostatic = 0.101305083603D+02 0.1013051E+02 0.63E-07 0.62E-08
Van der Waals = 0.158468528682D+02 0.1584685E+02 0.13E-05 0.85E-07
Total Energy = 36.885 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[JIWKOP,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 1
Numbers of high, medium and low quality bend parameters = 36 0 4
Numbers of high, medium and low quality torsion parameters = 30 0 30
Interactions examined: 127 of 127 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.130541399500D+02 0.1305414E+02 0.14E-06 0.11E-07
Stretch = 0.413250684004D+01 0.4132507E+01 0.73E-08 0.18E-08
Bend = 0.543317436410D+01 0.5433175E+01 0.25E-06 0.45E-07
Proper Torsion = 0.813412487125D+01 0.8134124E+01 0.20E-05 0.25E-06
Out-of-Plane = 0.178496141007D-01 0.1784961E-01 0.74E-09 0.42E-07
Stretch-bend = -0.148002898103D+01 -0.1480027E+01 0.19E-05 0.13E-05
Electrostatic = -0.394068527481D+02 -0.3940685E+02 0.38E-05 0.97E-07
Van der Waals = 0.362233659897D+02 0.3622337E+02 0.21E-06 0.57E-08
Total Energy = 13.054 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[JIXBAT,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 1 2
Numbers of high, medium and low quality bend parameters = 32 0 8
Numbers of high, medium and low quality torsion parameters = 32 0 15
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.589927790498D+02 0.5899277E+02 0.41E-05 0.69E-07
Stretch = 0.244095252516D+01 0.2440953E+01 0.25E-06 0.10E-06
Bend = 0.518959237709D+01 0.5189591E+01 0.14E-05 0.28E-06
Proper Torsion = 0.100045996041D+02 0.1000460E+02 0.99E-06 0.99E-07
Out-of-Plane = -0.127270070262D+01 -0.1272701E+01 0.35E-07 0.28E-07
Stretch-bend = -0.127031067830D-01 -0.1270273E-01 0.37E-06 0.29E-04
Electrostatic = 0.150082211523D+02 0.1500822E+02 0.47E-06 0.32E-07
Van der Waals = 0.276348172005D+02 0.2763482E+02 0.77E-07 0.28E-08
Total Energy = 58.993 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[JIYJAC,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 4 0
Numbers of high, medium and low quality bend parameters = 24 4 7
Numbers of high, medium and low quality torsion parameters = 18 0 27
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.325820022258D+02 0.3258200E+02 0.15E-05 0.46E-07
Stretch = 0.928989601258D+00 0.9289896E+00 0.48E-07 0.51E-07
Bend = 0.137981380429D+02 0.1379814E+02 0.32E-05 0.23E-06
Proper Torsion = 0.983080146899D+01 0.9830801E+01 0.46E-06 0.47E-07
Out-of-Plane = 0.265384961092D-01 0.2653850E-01 0.73E-09 0.27E-07
Stretch-bend = 0.185687984585D+00 0.1856883E+00 0.35E-06 0.19E-05
Electrostatic = -0.532881715681D+01 -0.5328817E+01 0.27E-06 0.50E-07
Van der Waals = 0.131406637887D+02 0.1314066E+02 0.64E-06 0.49E-07
Total Energy = 32.582 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[JIYREO,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 2 2
Numbers of high, medium and low quality bend parameters = 20 1 9
Numbers of high, medium and low quality torsion parameters = 6 0 33
Interactions examined: 87 of 87 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.642723670471D+02 0.6427236E+02 0.53E-05 0.82E-07
Stretch = 0.126490801016D+01 0.1264908E+01 0.65E-07 0.52E-07
Bend = 0.685972144779D+01 0.6859718E+01 0.36E-05 0.53E-06
Proper Torsion = -0.326871209252D+01 -0.3268712E+01 0.29E-06 0.88E-07
Out-of-Plane = 0.122867224810D-02 0.1228672E-02 0.88E-10 0.71E-07
Stretch-bend = 0.737689428605D+00 0.7376894E+00 0.53E-07 0.71E-07
Electrostatic = 0.515599957216D+02 0.5155999E+02 0.20E-05 0.38E-07
Van der Waals = 0.711753585914D+01 0.7117536E+01 0.27E-06 0.38E-07
Total Energy = 64.272 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[JIYTOA,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 1
Numbers of high, medium and low quality bend parameters = 14 0 2
Numbers of high, medium and low quality torsion parameters = 10 0 10
Interactions examined: 47 of 47 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.141382696874D+02 -0.1413827E+02 0.12E-05 0.86E-07
Stretch = 0.848574717595D+00 0.8485747E+00 0.79E-07 0.93E-07
Bend = 0.441722249517D+01 0.4417222E+01 0.47E-06 0.11E-06
Proper Torsion = 0.416533856296D-07 0.0000000E+00 0.42E-07 2.0
Out-of-Plane = 0.843215778949D-08 0.8432158E-08 0.29E-15 0.35E-07
Stretch-bend = -0.129296108432D+00 -0.1292960E+00 0.59E-07 0.46E-06
Electrostatic = -0.328872139074D+02 -0.3288721E+02 0.31E-05 0.93E-07
Van der Waals = 0.136124430656D+02 0.1361244E+02 0.95E-07 0.70E-08
Total Energy = -14.138 kcal/mol
Read 37 atoms. Structure name, if any, appears on next line:
[JIZWUK,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 6 4
Numbers of high, medium and low quality bend parameters = 48 0 19
Numbers of high, medium and low quality torsion parameters = 54 0 28
Interactions examined: 185 of 185 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.413027256539D+01 -0.4130269E+01 0.40E-05 0.97E-06
Stretch = 0.119202294799D+02 0.1192023E+02 0.24E-05 0.20E-06
Bend = 0.128250146922D+02 0.1282502E+02 0.71E-05 0.55E-06
Proper Torsion = -0.156966909336D+02 -0.1569669E+02 0.58E-06 0.37E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.195609110450D+01 -0.1956093E+01 0.17E-05 0.88E-06
Electrostatic = -0.428987165210D+02 -0.4289872E+02 0.55E-06 0.13E-07
Van der Waals = 0.316759818217D+02 0.3167598E+02 0.22E-05 0.70E-07
Total Energy = -4.130 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[JOFDUD,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 3 3
Numbers of high, medium and low quality bend parameters = 9 8 9
Numbers of high, medium and low quality torsion parameters = 0 0 30
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.114490845737D+02 -0.1144909E+02 0.26E-05 0.22E-06
Stretch = 0.252348799129D+00 0.2523488E+00 0.48E-07 0.19E-06
Bend = 0.459382503492D+00 0.4593795E+00 0.30E-05 0.66E-05
Proper Torsion = 0.424338247219D-01 0.4243374E-01 0.82E-07 0.19E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.340316873402D+00 -0.3403168E+00 0.13E-06 0.38E-06
Electrostatic = -0.105193505547D+02 -0.1051935E+02 0.50E-06 0.48E-07
Van der Waals = -0.134358227301D+01 -0.1343582E+01 0.48E-09 0.36E-09
Total Energy = -11.449 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[KAFXIY,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 3
Numbers of high, medium and low quality bend parameters = 39 0 18
Numbers of high, medium and low quality torsion parameters = 4 0 92
Interactions examined: 180 of 180 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.100478675397D+03 0.1004787E+03 0.72E-05 0.71E-07
Stretch = 0.628063075932D+01 0.6280630E+01 0.65E-06 0.10E-06
Bend = 0.961306293228D+01 0.9613062E+01 0.10E-05 0.11E-06
Proper Torsion = 0.141505110463D+02 0.1415051E+02 0.22E-05 0.15E-06
Out-of-Plane = 0.328615821519D-01 0.3286158E-01 0.78E-09 0.24E-07
Stretch-bend = -0.432000270966D+01 -0.4320002E+01 0.11E-05 0.26E-06
Electrostatic = 0.662805650286D+02 0.6628056E+02 0.17E-05 0.25E-07
Van der Waals = 0.844104675747D+01 0.8441046E+01 0.10E-05 0.12E-06
Total Energy = 100.479 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[KAGBOJ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 37 0 0
Numbers of high, medium and low quality bend parameters = 57 0 3
Numbers of high, medium and low quality torsion parameters = 63 0 15
Interactions examined: 175 of 175 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.783713153953D+02 0.7837132E+02 0.39E-06 0.50E-08
Stretch = 0.344478533594D+01 0.3444785E+01 0.22E-06 0.63E-07
Bend = 0.177138864859D+02 0.1771388E+02 0.21E-05 0.12E-06
Proper Torsion = 0.734044173633D+01 0.7340443E+01 0.44E-06 0.61E-07
Out-of-Plane = 0.112400745142D-02 0.1124007E-02 0.57E-10 0.51E-07
Stretch-bend = 0.580310290234D+00 0.5803108E+00 0.47E-06 0.81E-06
Electrostatic = -0.899139110749D+00 -0.8991391E+00 0.64E-07 0.71E-07
Van der Waals = 0.501899066501D+02 0.5018991E+02 0.34E-05 0.68E-07
Total Energy = 78.371 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[KAKGOS,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 3
Numbers of high, medium and low quality bend parameters = 40 0 15
Numbers of high, medium and low quality torsion parameters = 30 0 55
Interactions examined: 170 of 170 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.279494696089D+02 0.2794947E+02 0.28E-05 0.10E-06
Stretch = 0.327211959012D+01 0.3272120E+01 0.31E-06 0.94E-07
Bend = 0.868897276090D+01 0.8688976E+01 0.26E-05 0.30E-06
Proper Torsion = 0.221782132035D+02 0.2217821E+02 0.84E-07 0.38E-08
Out-of-Plane = -0.370968417116D+01 -0.3709684E+01 0.20E-06 0.54E-07
Stretch-bend = -0.909429635646D+00 -0.9094308E+00 0.12E-05 0.13E-05
Electrostatic = -0.237732472551D+02 -0.2377325E+02 0.49E-06 0.21E-07
Van der Waals = 0.222025251163D+02 0.2220252E+02 0.93E-06 0.42E-07
Total Energy = 27.949 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[KAMCUW,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 0 4
Numbers of high, medium and low quality bend parameters = 54 0 15
Numbers of high, medium and low quality torsion parameters = 58 0 50
Interactions examined: 214 of 214 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.454951573246D+02 -0.4549516E+02 0.18E-05 0.40E-07
Stretch = 0.221564470617D+01 0.2215645E+01 0.11E-06 0.49E-07
Bend = 0.903209552025D+01 0.9032099E+01 0.32E-05 0.36E-06
Proper Torsion = 0.163013012585D+02 0.1630130E+02 0.50E-05 0.31E-06
Out-of-Plane = -0.185973787013D+00 -0.1859738E+00 0.24E-07 0.13E-06
Stretch-bend = 0.168784801459D+00 0.1687843E+00 0.50E-06 0.29E-05
Electrostatic = -0.966975412143D+02 -0.9669754E+02 0.93E-06 0.96E-08
Van der Waals = 0.236705313903D+02 0.2367053E+02 0.84E-06 0.35E-07
Total Energy = -45.495 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[KAMJAJ,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 4
Numbers of high, medium and low quality bend parameters = 35 0 12
Numbers of high, medium and low quality torsion parameters = 27 0 35
Interactions examined: 138 of 138 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.285324909823D+02 0.2853249E+02 0.70E-06 0.25E-07
Stretch = 0.148984099915D+01 0.1489841E+01 0.15E-07 0.99E-08
Bend = 0.656638884812D+01 0.6566389E+01 0.24E-06 0.37E-07
Proper Torsion = 0.109528618350D+02 0.1095286E+02 0.49E-07 0.45E-08
Out-of-Plane = 0.870254096152D-02 0.8702541E-02 0.19E-09 0.22E-07
Stretch-bend = 0.657439124624D+00 0.6574396E+00 0.41E-06 0.62E-06
Electrostatic = -0.161899825015D+02 -0.1618998E+02 0.10E-05 0.64E-07
Van der Waals = 0.250472401359D+02 0.2504724E+02 0.83E-06 0.33E-07
Total Energy = 28.532 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[KANWEB,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 4 6
Numbers of high, medium and low quality bend parameters = 12 0 19
Numbers of high, medium and low quality torsion parameters = 7 0 31
Interactions examined: 91 of 91 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.160202938775D+01 0.1602036E+01 0.66E-05 0.41E-05
Stretch = 0.570639940264D+01 0.5706399E+01 0.38E-07 0.67E-08
Bend = 0.806118156367D+01 0.8061191E+01 0.81E-05 0.10E-05
Proper Torsion = -0.110599995420D+01 -0.1106000E+01 0.76E-08 0.69E-08
Out-of-Plane = 0.228869904506D-08 0.2288699E-08 0.19E-15 0.81E-07
Stretch-bend = -0.181717622680D+01 -0.1817178E+01 0.17E-05 0.92E-06
Electrostatic = -0.375374157377D+02 -0.3753741E+02 0.12E-05 0.32E-07
Van der Waals = 0.282950403378D+02 0.2829504E+02 0.21E-06 0.73E-08
Total Energy = 1.602 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[KANZOO,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 4 PI electrons
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 40 0 3
Numbers of high, medium and low quality bend parameters = 68 0 9
Numbers of high, medium and low quality torsion parameters = 77 0 36
Interactions examined: 233 of 233 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.152803813729D+02 0.1528038E+02 0.49E-05 0.32E-06
Stretch = 0.289275980787D+01 0.2892760E+01 0.23E-06 0.80E-07
Bend = 0.101710906563D+02 0.1017109E+02 0.15E-05 0.15E-06
Proper Torsion = 0.293184417754D+02 0.2931843E+02 0.80E-05 0.27E-06
Out-of-Plane = -0.974831813354D+00 -0.9748318E+00 0.53E-07 0.55E-07
Stretch-bend = 0.756031546071D+00 0.7560320E+00 0.44E-06 0.59E-06
Electrostatic = -0.622152912080D+02 -0.6221529E+02 0.11E-05 0.18E-07
Van der Waals = 0.353321806086D+02 0.3533218E+02 0.59E-06 0.17E-07
Total Energy = 15.280 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[KAPCUZ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 2 3
Numbers of high, medium and low quality bend parameters = 15 1 14
Numbers of high, medium and low quality torsion parameters = 0 0 36
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.689746751418D+02 0.6897467E+02 0.47E-05 0.69E-07
Stretch = 0.185146449751D+01 0.1851465E+01 0.12E-07 0.67E-08
Bend = 0.422934907990D+01 0.4229346E+01 0.28E-05 0.66E-06
Proper Torsion = 0.712714312140D+01 0.7127143E+01 0.69E-06 0.97E-07
Out-of-Plane = 0.634080434911D-03 0.6340804E-03 0.11E-09 0.18E-06
Stretch-bend = 0.317333811293D-01 0.3173449E-01 0.11E-05 0.35E-04
Electrostatic = 0.490481048459D+02 0.4904810E+02 0.15E-05 0.31E-07
Van der Waals = 0.668624613560D+01 0.6686246E+01 0.22E-06 0.33E-07
Total Energy = 68.975 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[KARYAD,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 6 0
Numbers of high, medium and low quality bend parameters = 52 6 9
Numbers of high, medium and low quality torsion parameters = 78 0 39
Interactions examined: 216 of 216 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.316163626578D+02 0.3161636E+02 0.68E-05 0.21E-06
Stretch = 0.431065516736D+01 0.4310655E+01 0.50E-07 0.12E-07
Bend = 0.218186780337D+02 0.2181867E+02 0.59E-05 0.27E-06
Proper Torsion = 0.612503987189D+01 0.6125040E+01 0.29E-06 0.48E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.148065242189D+01 -0.1480652E+01 0.69E-06 0.46E-06
Electrostatic = -0.181493405931D+02 -0.1814934E+02 0.99E-06 0.55E-07
Van der Waals = 0.189919825999D+02 0.1899198E+02 0.11E-05 0.58E-07
Total Energy = 31.616 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[KASBAH,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 4 2
Numbers of high, medium and low quality bend parameters = 21 3 7
Numbers of high, medium and low quality torsion parameters = 28 0 12
Interactions examined: 91 of 91 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.776290725113D+02 -0.7762907E+02 0.16E-05 0.20E-07
Stretch = 0.160323571196D+01 0.1603236E+01 0.11E-06 0.68E-07
Bend = 0.125975201422D+01 0.1259750E+01 0.16E-05 0.13E-05
Proper Torsion = 0.185336707992D+01 0.1853367E+01 0.11E-06 0.59E-07
Out-of-Plane = 0.210540570387D-01 0.2105406E-01 0.37E-09 0.17E-07
Stretch-bend = -0.600167246466D-01 -0.6001810E-01 0.14E-05 0.23E-04
Electrostatic = -0.108029489385D+03 -0.1080295E+03 0.18E-05 0.16E-07
Van der Waals = 0.257230247353D+02 0.2572302E+02 0.37E-06 0.14E-07
Total Energy = -77.629 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[KASBOV,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 1 2
Numbers of high, medium and low quality bend parameters = 32 0 6
Numbers of high, medium and low quality torsion parameters = 30 0 6
Interactions examined: 99 of 99 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.717020879072D+01 0.7170203E+01 0.61E-05 0.84E-06
Stretch = 0.168034621528D+01 0.1680346E+01 0.20E-06 0.12E-06
Bend = 0.140866499579D+02 0.1408665E+02 0.48E-05 0.34E-06
Proper Torsion = 0.160547826600D+01 0.1605478E+01 0.98E-07 0.61E-07
Out-of-Plane = 0.116760463351D-08 0.1167605E-08 0.65E-16 0.56E-07
Stretch-bend = 0.206778188791D+00 0.2067766E+00 0.16E-05 0.77E-05
Electrostatic = -0.358149860160D+02 -0.3581499E+02 0.26E-05 0.74E-07
Van der Waals = 0.254059421776D+02 0.2540594E+02 0.12E-05 0.46E-07
Total Energy = 7.170 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[KATNAU,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 2 4
Numbers of high, medium and low quality bend parameters = 36 1 19
Numbers of high, medium and low quality torsion parameters = 29 0 46
Interactions examined: 164 of 164 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.157865554463D+03 0.1578656E+03 0.35E-06 0.22E-08
Stretch = 0.452531965589D+01 0.4525320E+01 0.40E-06 0.88E-07
Bend = 0.295252591868D+02 0.2952527E+02 0.75E-05 0.25E-06
Proper Torsion = 0.506065178926D+01 0.5060650E+01 0.14E-05 0.28E-06
Out-of-Plane = -0.110492958507D+01 -0.1104930E+01 0.46E-06 0.41E-06
Stretch-bend = -0.167739664691D+00 -0.1677397E+00 0.40E-07 0.24E-06
Electrostatic = 0.944650822363D+02 0.9446508E+02 0.20E-05 0.21E-07
Van der Waals = 0.255619108447D+02 0.2556191E+02 0.17E-05 0.66E-07
Total Energy = 157.866 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[KAVFUI,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 4 2
Numbers of high, medium and low quality bend parameters = 9 2 8
Numbers of high, medium and low quality torsion parameters = 3 0 21
Interactions examined: 56 of 56 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.938308169112D+02 0.9383082E+02 0.64E-05 0.68E-07
Stretch = 0.853584599925D+00 0.8535845E+00 0.72E-07 0.84E-07
Bend = 0.767281555693D+01 0.7672813E+01 0.26E-05 0.34E-06
Proper Torsion = 0.412980704681D-07 0.0000000E+00 0.41E-07 2.0
Out-of-Plane = 0.213274072842D-07 0.2132741E-07 0.19E-14 0.89E-07
Stretch-bend = 0.102435022707D+01 0.1024350E+01 0.18E-06 0.17E-06
Electrostatic = 0.754961651091D+02 0.7549616E+02 0.27E-05 0.36E-07
Van der Waals = 0.878390135563D+01 0.8783901E+01 0.14E-06 0.16E-07
Total Energy = 93.831 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[KAVTEG,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 0
Numbers of high, medium and low quality bend parameters = 52 0 2
Numbers of high, medium and low quality torsion parameters = 65 0 10
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.391992017368D+00 -0.3919930E+00 0.94E-06 0.24E-05
Stretch = 0.114057255938D+01 0.1140573E+01 0.11E-07 0.10E-07
Bend = 0.665366665465D+01 0.6653666E+01 0.16E-05 0.24E-06
Proper Torsion = -0.433588258352D+01 -0.4335883E+01 0.80E-07 0.18E-07
Out-of-Plane = 0.101267912333D-02 0.1012679E-02 0.50E-10 0.50E-07
Stretch-bend = 0.342126076936D+00 0.3421263E+00 0.23E-06 0.68E-06
Electrostatic = -0.209251593702D+02 -0.2092516E+02 0.18E-05 0.87E-07
Van der Waals = 0.167316719662D+02 0.1673167E+02 0.32E-06 0.19E-07
Total Energy = -0.392 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[KECSIU,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 3
Numbers of high, medium and low quality bend parameters = 41 0 11
Numbers of high, medium and low quality torsion parameters = 35 0 29
Interactions examined: 146 of 146 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.141518780189D+03 0.1415188E+03 0.12E-04 0.84E-07
Stretch = 0.310003499785D+01 0.3100035E+01 0.43E-06 0.14E-06
Bend = 0.799600073768D+01 0.7995997E+01 0.33E-05 0.41E-06
Proper Torsion = 0.532246503456D+01 0.5322465E+01 0.92E-07 0.17E-07
Out-of-Plane = 0.112056050994D+00 0.1120561E+00 0.32E-08 0.28E-07
Stretch-bend = 0.498620787679D+00 0.4986219E+00 0.11E-05 0.23E-05
Electrostatic = 0.101903724549D+03 0.1019037E+03 0.75E-05 0.74E-07
Van der Waals = 0.225858780312D+02 0.2258588E+02 0.16E-05 0.69E-07
Total Energy = 141.519 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[KECSUG,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 0 2
Numbers of high, medium and low quality bend parameters = 19 0 10
Numbers of high, medium and low quality torsion parameters = 7 0 26
Interactions examined: 79 of 79 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.146477140532D+03 0.1464771E+03 0.18E-05 0.12E-07
Stretch = 0.644417639586D+01 0.6444177E+01 0.20E-06 0.31E-07
Bend = 0.935470732531D+01 0.9354706E+01 0.15E-05 0.16E-06
Proper Torsion = 0.343601965240D-01 0.3436031E-01 0.11E-06 0.33E-05
Out-of-Plane = 0.151106810750D-08 0.1511068E-08 0.52E-16 0.34E-07
Stretch-bend = -0.117224248359D+01 -0.1172243E+01 0.75E-06 0.64E-06
Electrostatic = 0.119769686747D+03 0.1197697E+03 0.29E-05 0.24E-07
Van der Waals = 0.120464523495D+02 0.1204645E+02 0.78E-06 0.65E-07
Total Energy = 146.477 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[KEDYAT,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 3
Numbers of high, medium and low quality bend parameters = 30 0 10
Numbers of high, medium and low quality torsion parameters = 6 0 40
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.146595392603D+02 0.1465954E+02 0.19E-05 0.13E-06
Stretch = 0.900564680277D+00 0.9005646E+00 0.19E-06 0.21E-06
Bend = 0.131581949993D+02 0.1315820E+02 0.24E-05 0.18E-06
Proper Torsion = 0.256938465397D-02 0.2569372E-02 0.13E-07 0.51E-05
Out-of-Plane = 0.156130793147D-08 0.1561308E-08 0.71E-16 0.45E-07
Stretch-bend = 0.810364520057D-01 0.8103614E-01 0.32E-06 0.40E-05
Electrostatic = -0.148356516368D+02 -0.1483565E+02 0.12E-05 0.80E-07
Van der Waals = 0.153528253793D+02 0.1535283E+02 0.21E-06 0.14E-07
Total Energy = 14.660 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[KEFJEK,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 1 3
Numbers of high, medium and low quality bend parameters = 30 0 10
Numbers of high, medium and low quality torsion parameters = 26 0 23
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.725573944428D+01 0.7255742E+01 0.22E-05 0.30E-06
Stretch = 0.151586980699D+01 0.1515870E+01 0.70E-07 0.46E-07
Bend = 0.893188262485D+01 0.8931884E+01 0.12E-05 0.13E-06
Proper Torsion = 0.407106332247D+01 0.4071064E+01 0.28E-06 0.69E-07
Out-of-Plane = 0.828206671534D-08 0.8282065E-08 0.19E-14 0.23E-06
Stretch-bend = -0.162412678281D+00 -0.1624117E+00 0.10E-05 0.63E-05
Electrostatic = -0.273821083587D+02 -0.2738211E+02 0.33E-06 0.12E-07
Van der Waals = 0.202814447186D+02 0.2028144E+02 0.17E-06 0.83E-08
Total Energy = 7.256 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[KEJFOU,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 3 1
Numbers of high, medium and low quality bend parameters = 28 4 5
Numbers of high, medium and low quality torsion parameters = 30 2 16
Interactions examined: 106 of 106 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.990254032899D+02 -0.9902540E+02 0.50E-05 0.51E-07
Stretch = 0.117343580930D+01 0.1173436E+01 0.24E-06 0.20E-06
Bend = 0.149393012161D+02 0.1493931E+02 0.60E-05 0.40E-06
Proper Torsion = 0.553090336803D+01 0.5530903E+01 0.51E-06 0.91E-07
Out-of-Plane = -0.152709912247D+00 -0.1527099E+00 0.40E-08 0.26E-07
Stretch-bend = -0.129512480368D+01 -0.1295125E+01 0.20E-06 0.16E-06
Electrostatic = -0.126433264239D+03 -0.1264333E+03 0.62E-05 0.49E-07
Van der Waals = 0.721205527200D+01 0.7212055E+01 0.66E-07 0.91E-08
Total Energy = -99.025 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[KEMFAJ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #4 is doubly bonded to atom S #2
-- O #3 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 2
Numbers of high, medium and low quality bend parameters = 33 7 9
Numbers of high, medium and low quality torsion parameters = 30 8 25
Interactions examined: 142 of 142 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.459842486726D+02 0.4598425E+02 0.44E-06 0.96E-08
Stretch = 0.277305257437D+01 0.2773053E+01 0.12E-06 0.43E-07
Bend = 0.114368702079D+02 0.1143687E+02 0.25E-05 0.22E-06
Proper Torsion = 0.778362045002D+01 0.7783620E+01 0.57E-06 0.73E-07
Out-of-Plane = 0.897731672819D+00 0.8977316E+00 0.13E-06 0.15E-06
Stretch-bend = -0.347360157232D+00 -0.3473606E+00 0.48E-06 0.14E-05
Electrostatic = 0.305198322701D+01 0.3051983E+01 0.11E-06 0.36E-07
Van der Waals = 0.203883506977D+02 0.2038835E+02 0.12E-05 0.57E-07
Total Energy = 45.984 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[KENHOA,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 1 has 2 PI electrons
SUBRING 3 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 2 5
Numbers of high, medium and low quality bend parameters = 23 1 23
Numbers of high, medium and low quality torsion parameters = 16 0 58
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.291777632169D+02 -0.2917776E+02 0.60E-05 0.20E-06
Stretch = 0.190890280427D+01 0.1908903E+01 0.20E-06 0.10E-06
Bend = 0.739542084968D+01 0.7395422E+01 0.16E-05 0.22E-06
Proper Torsion = 0.375907097866D+01 0.3759072E+01 0.85E-06 0.23E-06
Out-of-Plane = 0.869422157336D-02 0.8694222E-02 0.62E-09 0.72E-07
Stretch-bend = -0.391317785246D+00 -0.3913177E+00 0.15E-06 0.38E-06
Electrostatic = -0.607847559234D+02 -0.6078476E+02 0.22E-06 0.36E-08
Van der Waals = 0.189262216376D+02 0.1892622E+02 0.17E-05 0.90E-07
Total Energy = -29.178 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[KEPKIZ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 6
Numbers of high, medium and low quality bend parameters = 9 0 17
Numbers of high, medium and low quality torsion parameters = 1 0 38
Interactions examined: 82 of 82 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.618162765662D+02 0.6181628E+02 0.16E-07 0.26E-09
Stretch = 0.203940941702D+01 0.2039409E+01 0.26E-06 0.13E-06
Bend = 0.951569542882D+01 0.9515698E+01 0.30E-05 0.32E-06
Proper Torsion = 0.943845710954D-08 0.0000000E+00 0.94E-08 2.0
Out-of-Plane = 0.359413395117D-08 0.3594134E-08 0.29E-15 0.82E-07
Stretch-bend = -0.891310567663D-01 -0.8913121E-01 0.15E-06 0.17E-05
Electrostatic = 0.396995985725D+02 0.3969960E+02 0.22E-05 0.55E-07
Van der Waals = 0.106507041916D+02 0.1065070E+02 0.76E-06 0.71E-07
Total Energy = 61.816 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[KESNEB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 4 5
Numbers of high, medium and low quality bend parameters = 35 2 17
Numbers of high, medium and low quality torsion parameters = 34 0 39
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.854437877110D+02 0.8544378E+02 0.16E-04 0.19E-06
Stretch = 0.409094860068D+01 0.4090949E+01 0.19E-07 0.46E-08
Bend = 0.109469891848D+02 0.1094698E+02 0.87E-05 0.80E-06
Proper Torsion = 0.921454192877D+01 0.9214540E+01 0.14E-05 0.16E-06
Out-of-Plane = 0.602497744524D-01 0.6024978E-01 0.25E-08 0.42E-07
Stretch-bend = 0.252714563106D+01 0.2527144E+01 0.14E-05 0.57E-06
Electrostatic = 0.174313368307D+02 0.1743134E+02 0.53E-06 0.30E-07
Van der Waals = 0.411725757605D+02 0.4117257E+02 0.27E-05 0.65E-07
Total Energy = 85.444 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[KEWJIF,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 2 2
Numbers of high, medium and low quality bend parameters = 5 0 9
Numbers of high, medium and low quality torsion parameters = 0 0 16
Interactions examined: 41 of 41 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.247114532532D+02 -0.2471145E+02 0.46E-05 0.19E-06
Stretch = 0.398377509136D+00 0.3983775E+00 0.31E-07 0.78E-07
Bend = 0.201532015904D+01 0.2015325E+01 0.49E-05 0.24E-05
Proper Torsion = 0.177736369318D+01 0.1777364E+01 0.35E-07 0.20E-07
Out-of-Plane = -0.438346554165D+00 -0.4383466E+00 0.11E-07 0.24E-07
Stretch-bend = 0.241717333365D-01 0.2417124E-01 0.50E-06 0.21E-04
Electrostatic = -0.327275612874D+02 -0.3272756E+02 0.32E-05 0.96E-07
Van der Waals = 0.423922149365D+01 0.4239222E+01 0.79E-07 0.19E-07
Total Energy = -24.711 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[KHDFRM11,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 0 0
Numbers of high, medium and low quality bend parameters = 4 0 0
Numbers of high, medium and low quality torsion parameters = 2 0 0
Interactions examined: 10 of 10 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.206799159770D+02 -0.2067992E+02 0.40E-06 0.20E-07
Stretch = 0.664299411580D-01 0.6642994E-01 0.13E-07 0.20E-06
Bend = 0.162822103731D+00 0.1628222E+00 0.11E-06 0.69E-06
Proper Torsion = -0.181700000810D+01 -0.1817000E+01 0.23E-07 0.13E-07
Out-of-Plane = 0.274354970877D-09 0.2743550E-09 0.15E-16 0.56E-07
Stretch-bend = -0.546061623231D-01 -0.5460618E-01 0.18E-07 0.34E-06
Electrostatic = -0.193243843877D+02 -0.1932438E+02 0.30E-06 0.16E-07
Van der Waals = 0.286822535994D+00 0.2868225E+00 0.83E-08 0.29E-07
Total Energy = -20.680 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[KIBDII,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 2 3
Numbers of high, medium and low quality bend parameters = 33 1 14
Numbers of high, medium and low quality torsion parameters = 23 0 37
Interactions examined: 136 of 136 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.145904624475D+03 -0.1459046E+03 0.72E-05 0.49E-07
Stretch = 0.775300956478D+00 0.7753009E+00 0.96E-07 0.12E-06
Bend = 0.156054679742D+02 0.1560547E+02 0.27E-05 0.17E-06
Proper Torsion = 0.115947350254D+02 0.1159473E+02 0.56E-05 0.48E-06
Out-of-Plane = -0.959281072783D+00 -0.9592811E+00 0.14E-07 0.15E-07
Stretch-bend = -0.278548662000D+00 -0.2785491E+00 0.47E-06 0.17E-05
Electrostatic = -0.191741962644D+03 -0.1917420E+03 0.40E-05 0.21E-07
Van der Waals = 0.190996639477D+02 0.1909966E+02 0.12E-05 0.61E-07
Total Energy = -145.905 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[KIBFAC,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 3
Numbers of high, medium and low quality bend parameters = 28 0 10
Numbers of high, medium and low quality torsion parameters = 31 0 19
Interactions examined: 112 of 112 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.218871712510D+02 -0.2188717E+02 0.46E-06 0.21E-07
Stretch = 0.242536968204D+01 0.2425370E+01 0.30E-06 0.12E-06
Bend = 0.138896654446D+01 0.1388966E+01 0.10E-06 0.74E-07
Proper Torsion = 0.206927988951D+01 0.2069279E+01 0.46E-06 0.22E-06
Out-of-Plane = 0.442147328636D-02 0.4421473E-02 0.19E-09 0.44E-07
Stretch-bend = -0.649310689387D-01 -0.6493086E-01 0.21E-06 0.32E-05
Electrostatic = -0.572665619135D+02 -0.5726656E+02 0.15E-05 0.26E-07
Van der Waals = 0.295562841421D+02 0.2955628E+02 0.21E-05 0.71E-07
Total Energy = -21.887 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[KICCUU,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 2 3
Numbers of high, medium and low quality bend parameters = 9 2 6
Numbers of high, medium and low quality torsion parameters = 6 0 8
Interactions examined: 42 of 42 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.877274197257D+01 -0.8772743E+01 0.13E-05 0.14E-06
Stretch = 0.174085737433D+00 0.1740857E+00 0.12E-08 0.67E-08
Bend = 0.115923016547D+01 0.1159229E+01 0.14E-05 0.12E-05
Proper Torsion = -0.223687957250D+01 -0.2236880E+01 0.15E-07 0.66E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.648485700266D-01 0.6484865E-01 0.84E-07 0.13E-05
Electrostatic = -0.132514629049D+02 -0.1325146E+02 0.31E-07 0.24E-08
Van der Waals = 0.531743603193D+01 0.5317436E+01 0.29E-06 0.55E-07
Total Energy = -8.773 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[KICGAE,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 4 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 2 1
Numbers of high, medium and low quality bend parameters = 38 2 14
Numbers of high, medium and low quality torsion parameters = 52 0 54
Interactions examined: 185 of 185 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.521266831937D+02 0.5212669E+02 0.67E-05 0.13E-06
Stretch = 0.727272387745D+01 0.7272724E+01 0.20E-06 0.28E-07
Bend = 0.296917144679D+02 0.2969172E+02 0.65E-05 0.22E-06
Proper Torsion = 0.545137701910D+01 0.5451376E+01 0.58E-06 0.11E-06
Out-of-Plane = 0.979093324916D-01 0.9790934E-01 0.63E-08 0.64E-07
Stretch-bend = -0.407663883587D+01 -0.4076637E+01 0.16E-05 0.38E-06
Electrostatic = -0.890495643175D+01 -0.8904957E+01 0.39E-06 0.43E-07
Van der Waals = 0.225945537644D+02 0.2259455E+02 0.77E-06 0.34E-07
Total Energy = 52.127 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[KICLAJ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 4 0
Numbers of high, medium and low quality bend parameters = 39 6 2
Numbers of high, medium and low quality torsion parameters = 51 6 6
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.316373142225D+01 0.3163730E+01 0.18E-05 0.55E-06
Stretch = 0.126323488013D+01 0.1263235E+01 0.26E-07 0.21E-07
Bend = 0.579793033925D+01 0.5797930E+01 0.99E-07 0.17E-07
Proper Torsion = 0.117758875830D+02 0.1177588E+02 0.30E-05 0.25E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.422110336477D+00 0.4221108E+00 0.46E-06 0.11E-05
Electrostatic = -0.332368631475D+02 -0.3323686E+02 0.96E-06 0.29E-07
Van der Waals = 0.171414314309D+02 0.1714143E+02 0.38E-06 0.22E-07
Total Energy = 3.164 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[KIGKIU,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 1 2
Numbers of high, medium and low quality bend parameters = 19 0 6
Numbers of high, medium and low quality torsion parameters = 25 0 11
Interactions examined: 77 of 77 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.818256107945D+01 0.8182559E+01 0.21E-05 0.25E-06
Stretch = 0.117440357705D+01 0.1174404E+01 0.90E-07 0.77E-07
Bend = 0.230028842498D+01 0.2300287E+01 0.17E-05 0.72E-06
Proper Torsion = 0.651458042415D+01 0.6514580E+01 0.65E-06 0.10E-06
Out-of-Plane = -0.216454148395D+00 -0.2164541E+00 0.15E-07 0.69E-07
Stretch-bend = -0.308227454547D+00 -0.3082274E+00 0.64E-07 0.21E-06
Electrostatic = -0.132839842778D+02 -0.1328398E+02 0.10E-05 0.79E-07
Van der Waals = 0.120019545341D+02 0.1200195E+02 0.14E-05 0.12E-06
Total Energy = 8.183 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[KIKVUV,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 13
Numbers of high, medium and low quality bend parameters = 12 0 26
Numbers of high, medium and low quality torsion parameters = 4 0 48
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.456548820024D+02 0.4565488E+02 0.53E-05 0.12E-06
Stretch = 0.148967721197D+01 0.1489677E+01 0.98E-07 0.66E-07
Bend = 0.871451853773D+01 0.8714514E+01 0.48E-05 0.55E-06
Proper Torsion = 0.144173827129D+02 0.1441738E+02 0.14E-05 0.99E-07
Out-of-Plane = 0.334593316331D-02 0.3345933E-02 0.12E-09 0.36E-07
Stretch-bend = 0.126845777433D+01 0.1268458E+01 0.59E-06 0.47E-06
Electrostatic = -0.140680119949D+02 -0.1406801E+02 0.71E-06 0.51E-07
Van der Waals = 0.338295118272D+02 0.3382951E+02 0.21E-05 0.62E-07
Total Energy = 45.655 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[KIMLEX01,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 1 0
Numbers of high, medium and low quality bend parameters = 3 0 3
Interactions examined: 10 of 10 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.266224384521D+00 0.2662244E+00 0.21E-09 0.80E-09
Stretch = 0.371029588303D-01 0.3710296E-01 0.25E-08 0.68E-07
Bend = 0.303652010223D+00 0.3036525E+00 0.46E-06 0.15E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.745305845314D-01 -0.7453102E-01 0.43E-06 0.58E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.266 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[KINKUN,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 1 3
Numbers of high, medium and low quality bend parameters = 44 0 10
Numbers of high, medium and low quality torsion parameters = 41 0 26
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.852698624805D+02 0.8526986E+02 0.32E-05 0.37E-07
Stretch = 0.256460142160D+01 0.2564602E+01 0.24E-06 0.93E-07
Bend = 0.547900615644D+01 0.5479007E+01 0.13E-06 0.24E-07
Proper Torsion = 0.146685472292D+01 0.1466853E+01 0.15E-05 0.10E-05
Out-of-Plane = -0.200149591849D+00 -0.2001496E+00 0.39E-08 0.19E-07
Stretch-bend = 0.911713544121D+00 0.9117123E+00 0.13E-05 0.14E-05
Electrostatic = 0.533970527873D+02 0.5339705E+02 0.22E-07 0.42E-09
Van der Waals = 0.216507834400D+02 0.2165078E+02 0.18E-05 0.84E-07
Total Energy = 85.270 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[KINTUW,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 6 0
Numbers of high, medium and low quality bend parameters = 48 6 6
Numbers of high, medium and low quality torsion parameters = 63 0 9
Interactions examined: 165 of 165 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.118879100545D+02 -0.1188790E+02 0.59E-05 0.50E-06
Stretch = 0.209218692599D+01 0.2092187E+01 0.48E-06 0.23E-06
Bend = 0.540762456213D+01 0.5407629E+01 0.45E-05 0.82E-06
Proper Torsion = -0.187601650168D+02 -0.1876016E+02 0.46E-05 0.24E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.851863480063D+00 0.8518632E+00 0.27E-06 0.32E-06
Electrostatic = -0.187937331810D+02 -0.1879373E+02 0.42E-06 0.22E-07
Van der Waals = 0.173143131751D+02 0.1731431E+02 0.12E-05 0.69E-07
Total Energy = -11.888 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[KINWEJ,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 5 has 4 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 40 0 3
Numbers of high, medium and low quality bend parameters = 64 0 19
Numbers of high, medium and low quality torsion parameters = 81 0 61
Interactions examined: 268 of 268 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.787839320926D+02 0.7878393E+02 0.42E-05 0.53E-07
Stretch = 0.439012336941D+01 0.4390123E+01 0.48E-06 0.11E-06
Bend = 0.466881955037D+02 0.4668820E+02 0.26E-05 0.55E-07
Proper Torsion = 0.393063883778D+01 0.3930634E+01 0.51E-05 0.13E-05
Out-of-Plane = -0.405681174986D-01 -0.4056812E-01 0.42E-08 0.10E-06
Stretch-bend = -0.141204591211D+01 -0.1412045E+01 0.79E-06 0.56E-06
Electrostatic = -0.715419834735D+01 -0.7154199E+01 0.18E-06 0.25E-07
Van der Waals = 0.323817867587D+02 0.3238179E+02 0.41E-06 0.13E-07
Total Energy = 78.784 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[KINWIN,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 0
Numbers of high, medium and low quality bend parameters = 29 0 2
Numbers of high, medium and low quality torsion parameters = 33 0 8
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.505403088531D+02 -0.5054031E+02 0.28E-05 0.55E-07
Stretch = 0.169907485265D+01 0.1699075E+01 0.11E-06 0.63E-07
Bend = 0.494647354722D+01 0.4946475E+01 0.15E-05 0.30E-06
Proper Torsion = 0.319389708461D+01 0.3193897E+01 0.31E-06 0.98E-07
Out-of-Plane = 0.172510792752D+01 0.1725108E+01 0.19E-07 0.11E-07
Stretch-bend = 0.671590901526D+00 0.6715908E+00 0.96E-07 0.14E-06
Electrostatic = -0.841859699387D+02 -0.8418597E+02 0.34E-05 0.41E-07
Van der Waals = 0.214095167720D+02 0.2140952E+02 0.14E-05 0.65E-07
Total Energy = -50.540 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[KIRCAP,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 10 2
Numbers of high, medium and low quality bend parameters = 38 8 17
Numbers of high, medium and low quality torsion parameters = 39 0 53
Interactions examined: 192 of 192 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.255834927394D+03 0.2558349E+03 0.12E-04 0.48E-07
Stretch = 0.118302786488D+02 0.1183028E+02 0.12E-05 0.10E-06
Bend = 0.263861612830D+02 0.2638617E+02 0.62E-05 0.24E-06
Proper Torsion = 0.115085687090D+01 0.1150857E+01 0.46E-06 0.40E-06
Out-of-Plane = 0.211562959160D+00 0.2115630E+00 0.47E-07 0.22E-06
Stretch-bend = 0.611096955266D+01 0.6110967E+01 0.24E-05 0.39E-06
Electrostatic = 0.151510933418D+03 0.1515109E+03 0.81E-05 0.54E-07
Van der Waals = 0.586341646609D+02 0.5863417E+02 0.18E-05 0.30E-07
Total Energy = 255.835 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[KIRCOD,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 5
Numbers of high, medium and low quality bend parameters = 21 0 16
Numbers of high, medium and low quality torsion parameters = 12 0 33
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.449522925631D+01 -0.4495229E+01 0.49E-06 0.11E-06
Stretch = 0.836142555761D+00 0.8361427E+00 0.10E-06 0.12E-06
Bend = 0.538087416689D+01 0.5380874E+01 0.49E-06 0.90E-07
Proper Torsion = 0.637871069949D+01 0.6378712E+01 0.10E-05 0.16E-06
Out-of-Plane = -0.290532948979D+00 -0.2905329E+00 0.24E-08 0.82E-08
Stretch-bend = 0.118732524873D+00 0.1187325E+00 0.13E-07 0.11E-06
Electrostatic = -0.289711323899D+02 -0.2897113E+02 0.11E-06 0.38E-08
Van der Waals = 0.120519761355D+02 0.1205198E+02 0.68E-07 0.57E-08
Total Energy = -4.495 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[KITREK,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #15 from 4 atoms ---
-- O #17 is doubly bonded to atom P #15
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 4 4
Numbers of high, medium and low quality bend parameters = 30 9 13
Numbers of high, medium and low quality torsion parameters = 23 8 38
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.816465494990D+02 -0.8164655E+02 0.35E-05 0.43E-07
Stretch = 0.210296376375D+01 0.2102964E+01 0.78E-07 0.37E-07
Bend = 0.132029482898D+02 0.1320294E+02 0.64E-05 0.48E-06
Proper Torsion = 0.143169643248D+02 0.1431697E+02 0.36E-05 0.25E-06
Out-of-Plane = 0.340569775906D+01 0.3405698E+01 0.64E-07 0.19E-07
Stretch-bend = 0.153432598521D+01 0.1534326E+01 0.28E-07 0.18E-07
Electrostatic = -0.150538575816D+03 -0.1505386E+03 0.16E-05 0.11E-07
Van der Waals = 0.343291261948D+02 0.3432913E+02 0.21E-05 0.60E-07
Total Energy = -81.647 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[KIYGAA,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 2
Numbers of high, medium and low quality bend parameters = 23 0 7
Numbers of high, medium and low quality torsion parameters = 15 0 19
Interactions examined: 83 of 83 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.266051036959D+02 0.2660510E+02 0.75E-06 0.28E-07
Stretch = 0.916992355847D+00 0.9169923E+00 0.49E-07 0.54E-07
Bend = 0.126789633867D+02 0.1267897E+02 0.31E-05 0.25E-06
Proper Torsion = 0.158474948757D+01 0.1584747E+01 0.23E-05 0.14E-05
Out-of-Plane = -0.571554004276D-01 -0.5715537E-01 0.33E-07 0.59E-06
Stretch-bend = -0.518925996746D+00 -0.5189252E+00 0.81E-06 0.16E-05
Electrostatic = 0.379151742187D+01 0.3791517E+01 0.16E-06 0.43E-07
Van der Waals = 0.820896244110D+01 0.8208962E+01 0.61E-09 0.74E-10
Total Energy = 26.605 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[KOBXOO,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 3 1
Numbers of high, medium and low quality bend parameters = 11 4 6
Numbers of high, medium and low quality torsion parameters = 7 2 19
Interactions examined: 63 of 63 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.336895757160D+02 0.3368959E+02 0.11E-04 0.32E-06
Stretch = 0.102060766457D+01 0.1020608E+01 0.45E-07 0.44E-07
Bend = 0.247091758883D+02 0.2470918E+02 0.49E-05 0.20E-06
Proper Torsion = 0.118573205371D+02 0.1185732E+02 0.22E-05 0.18E-06
Out-of-Plane = -0.345996848529D+01 -0.3459969E+01 0.82E-07 0.24E-07
Stretch-bend = -0.165196511364D+01 -0.1651966E+01 0.86E-06 0.52E-06
Electrostatic = -0.365118625973D+01 -0.3651186E+01 0.32E-07 0.87E-08
Van der Waals = 0.486559148477D+01 0.4865591E+01 0.44E-06 0.90E-07
Total Energy = 33.690 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[KOBYOP,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 1
Numbers of high, medium and low quality bend parameters = 18 0 4
Numbers of high, medium and low quality torsion parameters = 2 0 27
Interactions examined: 66 of 66 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.238811682499D+02 0.2388117E+02 0.39E-05 0.16E-06
Stretch = 0.128082435191D+00 0.1280824E+00 0.11E-07 0.84E-07
Bend = 0.383991759755D+01 0.3839923E+01 0.55E-05 0.14E-05
Proper Torsion = 0.555135115654D-08 0.0000000E+00 0.56E-08 2.0
Out-of-Plane = 0.353909136343D-08 0.3539091E-08 0.12E-15 0.34E-07
Stretch-bend = 0.114611955467D+00 0.1146116E+00 0.31E-06 0.27E-05
Electrostatic = 0.165015125940D+02 0.1650151E+02 0.67E-07 0.40E-08
Van der Waals = 0.329704365860D+01 0.3297044E+01 0.97E-07 0.29E-07
Total Energy = 23.881 kcal/mol
Read 39 atoms. Structure name, if any, appears on next line:
[KOBZEG,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 4 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 3 4
Numbers of high, medium and low quality bend parameters = 43 2 20
Numbers of high, medium and low quality torsion parameters = 25 0 68
Interactions examined: 200 of 200 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.950247436916D+02 0.9502474E+02 0.16E-05 0.16E-07
Stretch = 0.461176714569D+01 0.4611767E+01 0.33E-06 0.72E-07
Bend = 0.119652110744D+02 0.1196521E+02 0.21E-05 0.17E-06
Proper Torsion = 0.346653387004D+01 0.3466532E+01 0.21E-05 0.61E-06
Out-of-Plane = -0.463629690518D+00 -0.4636297E+00 0.23E-08 0.49E-08
Stretch-bend = 0.124165601973D+01 0.1241657E+01 0.10E-05 0.80E-06
Electrostatic = 0.245295566575D+02 0.2452956E+02 0.38E-06 0.16E-07
Van der Waals = 0.496736486147D+02 0.4967365E+02 0.22E-06 0.44E-08
Total Energy = 95.025 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[KOCWUU,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 1 3
Numbers of high, medium and low quality bend parameters = 21 0 11
Numbers of high, medium and low quality torsion parameters = 21 0 23
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.306733015143D+02 0.3067331E+02 0.40E-05 0.13E-06
Stretch = 0.185455912364D+01 0.1854559E+01 0.59E-07 0.32E-07
Bend = 0.503773008309D+01 0.5037735E+01 0.49E-05 0.97E-06
Proper Torsion = 0.113996670621D+02 0.1139967E+02 0.12E-05 0.11E-06
Out-of-Plane = 0.171546058633D+00 0.1715461E+00 0.18E-08 0.10E-07
Stretch-bend = -0.392876297396D+00 -0.3928765E+00 0.15E-06 0.38E-06
Electrostatic = 0.286706172054D+01 0.2867062E+01 0.13E-06 0.46E-07
Van der Waals = 0.973561376372D+01 0.9735615E+01 0.59E-07 0.61E-08
Total Energy = 30.673 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[KODFUE,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 1
Numbers of high, medium and low quality bend parameters = 57 0 3
Numbers of high, medium and low quality torsion parameters = 74 0 11
Interactions examined: 176 of 176 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.185993991719D+02 0.1859940E+02 0.34E-05 0.18E-06
Stretch = 0.304626216800D+01 0.3046262E+01 0.14E-06 0.47E-07
Bend = 0.982734811404D+01 0.9827348E+01 0.36E-06 0.36E-07
Proper Torsion = -0.185664983223D+01 -0.1856650E+01 0.40E-06 0.22E-06
Out-of-Plane = 0.221544334800D-01 0.2215443E-01 0.17E-08 0.76E-07
Stretch-bend = -0.371809590327D+00 -0.3718107E+00 0.11E-05 0.30E-05
Electrostatic = -0.793043676967D+01 -0.7930437E+01 0.64E-06 0.80E-07
Van der Waals = 0.158625306486D+02 0.1586253E+02 0.89E-06 0.56E-07
Total Energy = 18.599 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[KOFKIZ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 5 3
Numbers of high, medium and low quality bend parameters = 25 2 13
Numbers of high, medium and low quality torsion parameters = 23 0 32
Interactions examined: 118 of 118 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.998882512796D+02 -0.9988825E+02 0.98E-06 0.98E-08
Stretch = 0.145787866506D+01 0.1457879E+01 0.75E-07 0.52E-07
Bend = 0.131009367010D+02 0.1310094E+02 0.19E-06 0.14E-07
Proper Torsion = 0.684118488807D+01 0.6841183E+01 0.22E-05 0.32E-06
Out-of-Plane = 0.513432816840D-01 0.5134328E-01 0.86E-09 0.17E-07
Stretch-bend = 0.122986099045D+01 0.1229860E+01 0.12E-05 0.94E-06
Electrostatic = -0.159101929362D+03 -0.1591019E+03 0.65E-06 0.41E-08
Van der Waals = 0.365324735564D+02 0.3653247E+02 0.29E-05 0.78E-07
Total Energy = -99.888 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[KOFMEX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 2
Numbers of high, medium and low quality bend parameters = 39 0 9
Numbers of high, medium and low quality torsion parameters = 34 0 28
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.654871365017D+02 -0.6548714E+02 0.73E-05 0.11E-06
Stretch = 0.189063219747D+01 0.1890632E+01 0.74E-07 0.39E-07
Bend = 0.506544536053D+01 0.5065445E+01 0.41E-06 0.82E-07
Proper Torsion = -0.215470526568D+01 -0.2154705E+01 0.22E-06 0.10E-06
Out-of-Plane = 0.145775793527D-07 0.1457758E-07 0.11E-14 0.75E-07
Stretch-bend = -0.164911792754D+00 -0.1649119E+00 0.88E-07 0.54E-06
Electrostatic = -0.927557361586D+02 -0.9275574E+02 0.65E-05 0.70E-07
Van der Waals = 0.226321391427D+02 0.2263214E+02 0.63E-07 0.28E-08
Total Energy = -65.487 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[KOFNIC,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #28 is doubly bonded to atom S #1
-- O #27 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 3 2
Numbers of high, medium and low quality bend parameters = 45 3 15
Numbers of high, medium and low quality torsion parameters = 38 0 65
Interactions examined: 200 of 200 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.609210488455D+02 -0.6092105E+02 0.16E-05 0.27E-07
Stretch = 0.263341030267D+01 0.2633410E+01 0.33E-06 0.12E-06
Bend = 0.124145705085D+02 0.1241457E+02 0.26E-05 0.21E-06
Proper Torsion = 0.104100575708D+02 0.1041006E+02 0.14E-05 0.13E-06
Out-of-Plane = -0.312157442937D+01 -0.3121574E+01 0.27E-06 0.85E-07
Stretch-bend = -0.527136385754D+00 -0.5271363E+00 0.18E-06 0.34E-06
Electrostatic = -0.978300057795D+02 -0.9783000E+02 0.39E-05 0.40E-07
Van der Waals = 0.150996293671D+02 0.1509963E+02 0.35E-07 0.23E-08
Total Energy = -60.921 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[KOHVEI,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 6 1
Numbers of high, medium and low quality bend parameters = 25 10 4
Numbers of high, medium and low quality torsion parameters = 26 8 5
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.474450384015D+02 0.4744505E+02 0.71E-05 0.15E-06
Stretch = 0.153615689968D+01 0.1536157E+01 0.11E-06 0.73E-07
Bend = 0.220629456134D+01 0.2206300E+01 0.55E-05 0.25E-05
Proper Torsion = -0.507635782072D+01 -0.5076358E+01 0.50E-06 0.98E-07
Out-of-Plane = 0.119961232727D-01 0.1199612E-01 0.67E-09 0.56E-07
Stretch-bend = 0.404494824303D+00 0.4044948E+00 0.62E-07 0.15E-06
Electrostatic = 0.306699575897D+02 0.3066996E+02 0.52E-06 0.17E-07
Van der Waals = 0.176924962239D+02 0.1769250E+02 0.88E-06 0.50E-07
Total Energy = 47.445 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[KOHVIM,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 2 1
Numbers of high, medium and low quality bend parameters = 21 0 3
Numbers of high, medium and low quality torsion parameters = 28 0 2
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.407733501653D+02 0.4077335E+02 0.42E-05 0.10E-06
Stretch = 0.170856046371D+01 0.1708560E+01 0.31E-08 0.18E-08
Bend = 0.308069768246D+01 0.3080698E+01 0.92E-07 0.30E-07
Proper Torsion = 0.299999967936D+00 0.3000000E+00 0.16E-07 0.52E-07
Out-of-Plane = 0.455101799113D-08 0.4551018E-08 0.24E-15 0.52E-07
Stretch-bend = 0.428614876040D+00 0.4286147E+00 0.20E-06 0.47E-06
Electrostatic = 0.152681228716D+02 0.1526812E+02 0.12E-05 0.75E-07
Van der Waals = 0.199873542990D+02 0.1998735E+02 0.20E-07 0.10E-08
Total Energy = 40.773 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[KOJGOF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 7
Numbers of high, medium and low quality bend parameters = 26 0 27
Numbers of high, medium and low quality torsion parameters = 4 0 60
Interactions examined: 148 of 148 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.902985354786D+02 0.9029853E+02 0.49E-05 0.54E-07
Stretch = 0.382146316152D+01 0.3821463E+01 0.53E-07 0.14E-07
Bend = 0.340488442592D+01 0.3404883E+01 0.13E-05 0.38E-06
Proper Torsion = 0.185499325183D+02 0.1854993E+02 0.39E-05 0.21E-06
Out-of-Plane = 0.240199844642D+00 0.2401998E+00 0.44E-08 0.18E-07
Stretch-bend = 0.511300352303D+00 0.5113010E+00 0.69E-06 0.13E-05
Electrostatic = 0.478134576309D+02 0.4781346E+02 0.14E-06 0.30E-08
Van der Waals = 0.159572975450D+02 0.1595730E+02 0.22E-06 0.14E-07
Total Energy = 90.299 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[KOJKID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 6 0
Numbers of high, medium and low quality bend parameters = 30 8 8
Numbers of high, medium and low quality torsion parameters = 28 0 8
Interactions examined: 108 of 108 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.290851410659D+01 0.2908496E+01 0.18E-04 0.63E-05
Stretch = 0.101661674968D+01 0.1016617E+01 0.48E-07 0.47E-07
Bend = 0.126935781610D+02 0.1269356E+02 0.18E-04 0.14E-05
Proper Torsion = -0.121647319940D+01 -0.1216473E+01 0.26E-06 0.21E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.109119557641D+01 0.1091195E+01 0.71E-06 0.65E-06
Electrostatic = -0.309394476507D+02 -0.3093945E+02 0.25E-06 0.80E-08
Van der Waals = 0.202630444695D+02 0.2026304E+02 0.11E-06 0.55E-08
Total Energy = 2.908 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[KOJZOY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 1 2
Numbers of high, medium and low quality bend parameters = 27 0 7
Numbers of high, medium and low quality torsion parameters = 18 0 24
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.317926398557D+02 -0.3179264E+02 0.83E-06 0.26E-07
Stretch = 0.260110432158D+01 0.2601104E+01 0.62E-07 0.24E-07
Bend = 0.659791242489D+01 0.6597912E+01 0.11E-06 0.17E-07
Proper Torsion = 0.199883037020D+01 0.1998829E+01 0.14E-05 0.68E-06
Out-of-Plane = -0.125654793858D+01 -0.1256548E+01 0.11E-07 0.85E-08
Stretch-bend = -0.375408568571D+00 -0.3754078E+00 0.81E-06 0.22E-05
Electrostatic = -0.696480753974D+02 -0.6964808E+02 0.35E-05 0.51E-07
Van der Waals = 0.282895449321D+02 0.2828955E+02 0.13E-06 0.45E-08
Total Energy = -31.793 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[KOKMIG,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 4 2
Numbers of high, medium and low quality bend parameters = 35 6 13
Numbers of high, medium and low quality torsion parameters = 17 12 41
Interactions examined: 154 of 154 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.922414195083D+02 -0.9224142E+02 0.26E-05 0.28E-07
Stretch = 0.200341613365D+01 0.2003416E+01 0.17E-06 0.83E-07
Bend = 0.859341128473D+01 0.8593409E+01 0.27E-05 0.31E-06
Proper Torsion = 0.442400964393D+01 0.4424009E+01 0.80E-06 0.18E-06
Out-of-Plane = -0.157669637481D+00 -0.1576696E+00 0.39E-08 0.24E-07
Stretch-bend = 0.207345502755D+00 0.2073451E+00 0.40E-06 0.20E-05
Electrostatic = -0.118512211495D+03 -0.1185122E+03 0.45E-05 0.38E-07
Van der Waals = 0.112002790589D+02 0.1120028E+02 0.18E-06 0.16E-07
Total Energy = -92.241 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[KOLCUJ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 3
Numbers of high, medium and low quality bend parameters = 28 0 18
Numbers of high, medium and low quality torsion parameters = 24 0 24
Interactions examined: 123 of 123 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.117988828564D+03 0.1179888E+03 0.56E-05 0.48E-07
Stretch = 0.566864239925D+01 0.5668642E+01 0.83E-06 0.15E-06
Bend = 0.148790130670D+02 0.1487901E+02 0.48E-05 0.32E-06
Proper Torsion = 0.120602867505D+02 0.1206029E+02 0.73E-06 0.60E-07
Out-of-Plane = -0.808970258677D-02 -0.8089701E-02 0.19E-08 0.23E-06
Stretch-bend = -0.501936605644D+00 -0.5019369E+00 0.25E-06 0.49E-06
Electrostatic = 0.627210005902D+02 0.6272100E+02 0.39E-05 0.62E-07
Van der Waals = 0.231699120652D+02 0.2316991E+02 0.27E-06 0.12E-07
Total Energy = 117.989 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[MAPMIP03,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 0
Numbers of high, medium and low quality bend parameters = 40 0 5
Numbers of high, medium and low quality torsion parameters = 20 0 28
Interactions examined: 120 of 120 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.340249276420D+02 0.3402493E+02 0.14E-05 0.41E-07
Stretch = 0.124592536069D+01 0.1245925E+01 0.53E-07 0.43E-07
Bend = 0.409322665012D+01 0.4093227E+01 0.26E-06 0.63E-07
Proper Torsion = -0.161223108229D+01 -0.1612232E+01 0.53E-06 0.33E-06
Out-of-Plane = -0.772633353890D-01 -0.7726333E-01 0.99E-08 0.13E-06
Stretch-bend = 0.473266105232D+00 0.4732665E+00 0.38E-06 0.80E-06
Electrostatic = 0.115488485680D+02 0.1154885E+02 0.42E-06 0.36E-07
Van der Waals = 0.183531553756D+02 0.1835316E+02 0.24E-06 0.13E-07
Total Energy = 34.025 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[MENBZS01,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 2 2
Numbers of high, medium and low quality bend parameters = 22 1 6
Numbers of high, medium and low quality torsion parameters = 20 0 14
Interactions examined: 82 of 82 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.441554277167D+02 0.4415543E+02 0.21E-05 0.48E-07
Stretch = 0.175910145841D+01 0.1759101E+01 0.68E-07 0.38E-07
Bend = 0.333210278151D+01 0.3332104E+01 0.17E-05 0.50E-06
Proper Torsion = 0.426033945154D+01 0.4260340E+01 0.76E-06 0.18E-06
Out-of-Plane = 0.573285417360D-01 0.5732854E-01 0.90E-09 0.16E-07
Stretch-bend = 0.371862762010D+00 0.3718635E+00 0.72E-06 0.19E-05
Electrostatic = 0.148836535919D+02 0.1488365E+02 0.49E-07 0.33E-08
Van der Waals = 0.194910391295D+02 0.1949104E+02 0.15E-06 0.75E-08
Total Energy = 44.155 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[METBZC10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 2 1
Numbers of high, medium and low quality bend parameters = 29 4 4
Numbers of high, medium and low quality torsion parameters = 28 3 12
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.291209637790D+02 0.2912097E+02 0.41E-05 0.14E-06
Stretch = 0.202912238979D+01 0.2029122E+01 0.37E-07 0.18E-07
Bend = 0.365716515199D+01 0.3657167E+01 0.23E-05 0.62E-06
Proper Torsion = 0.742911250381D+01 0.7429112E+01 0.55E-06 0.74E-07
Out-of-Plane = 0.130389584985D-01 0.1303896E-01 0.10E-08 0.77E-07
Stretch-bend = 0.495935567423D+00 0.4959367E+00 0.11E-05 0.22E-05
Electrostatic = -0.732526205287D+01 -0.7325262E+01 0.17E-07 0.23E-08
Van der Waals = 0.228218512603D+02 0.2282185E+02 0.14E-05 0.63E-07
Total Energy = 29.121 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[NAESCB01,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 2 1
Numbers of high, medium and low quality bend parameters = 25 1 4
Numbers of high, medium and low quality torsion parameters = 22 0 12
Interactions examined: 81 of 81 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.363571125521D+02 -0.3635711E+02 0.35E-05 0.96E-07
Stretch = 0.254888912540D+01 0.2548889E+01 0.20E-06 0.80E-07
Bend = 0.626770529746D+01 0.6267708E+01 0.30E-05 0.48E-06
Proper Torsion = -0.191091851565D+01 -0.1910918E+01 0.64E-06 0.33E-06
Out-of-Plane = 0.105916505409D-08 0.1059165E-08 0.15E-15 0.14E-06
Stretch-bend = -0.499929964812D+00 -0.4999309E+00 0.95E-06 0.19E-05
Electrostatic = -0.632734003847D+02 -0.6327340E+02 0.48E-05 0.77E-07
Van der Waals = 0.205105418891D+02 0.2051054E+02 0.27E-07 0.13E-08
Total Energy = -36.357 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[NHOXAL06,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 0 1
Numbers of high, medium and low quality bend parameters = 3 0 4
Numbers of high, medium and low quality torsion parameters = 1 0 5
Interactions examined: 19 of 19 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.118489483805D+03 0.1184895E+03 0.29E-05 0.24E-07
Stretch = 0.149261751726D+01 0.1492617E+01 0.27E-06 0.18E-06
Bend = 0.889433822426D+01 0.8894344E+01 0.61E-05 0.69E-06
Proper Torsion = 0.160399995498D+01 0.1604000E+01 0.17E-07 0.11E-07
Out-of-Plane = 0.329310000563D-08 0.3293100E-08 0.23E-15 0.70E-07
Stretch-bend = 0.117289903281D+01 0.1172900E+01 0.57E-06 0.49E-06
Electrostatic = 0.103670303462D+03 0.1036703E+03 0.12E-06 0.11E-08
Van der Waals = 0.165532561003D+01 0.1655326E+01 0.41E-07 0.25E-07
Total Energy = 118.489 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[PHOSLA10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 3 1
Numbers of high, medium and low quality bend parameters = 25 3 9
Numbers of high, medium and low quality torsion parameters = 7 0 37
Interactions examined: 103 of 103 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.112070781016D+03 0.1120708E+03 0.11E-04 0.96E-07
Stretch = 0.150443921460D+01 0.1504439E+01 0.26E-06 0.17E-06
Bend = 0.269849955471D+02 0.2698499E+02 0.10E-04 0.38E-06
Proper Torsion = 0.410762838142D+00 0.4107625E+00 0.35E-06 0.85E-06
Out-of-Plane = 0.135765783872D-03 0.1357658E-03 0.54E-11 0.40E-07
Stretch-bend = -0.161646196503D+01 -0.1616460E+01 0.19E-05 0.12E-05
Electrostatic = 0.832520219891D+02 0.8325202E+02 0.78E-05 0.94E-07
Van der Waals = 0.153488762605D+01 0.1534888E+01 0.74E-07 0.48E-07
Total Energy = 112.071 kcal/mol
Read 34 atoms. Structure name, if any, appears on next line:
[PHOSLB10,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #4 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 3 1
Numbers of high, medium and low quality bend parameters = 43 3 14
Numbers of high, medium and low quality torsion parameters = 7 0 56
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.926408003970D+02 -0.9264081E+02 0.79E-07 0.85E-09
Stretch = 0.182019982101D+01 0.1820200E+01 0.21E-06 0.12E-06
Bend = 0.170881420911D+02 0.1708813E+02 0.73E-05 0.43E-06
Proper Torsion = 0.158729426955D+02 0.1587294E+02 0.72E-06 0.46E-07
Out-of-Plane = -0.442762385958D+00 -0.4427624E+00 0.19E-07 0.42E-07
Stretch-bend = -0.213931617176D+01 -0.2139317E+01 0.39E-06 0.18E-06
Electrostatic = -0.138909836119D+03 -0.1389098E+03 0.16E-04 0.11E-06
Van der Waals = 0.140698296717D+02 0.1406983E+02 0.68E-06 0.49E-07
Total Energy = -92.641 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[PIMTAZ01,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 1
Numbers of high, medium and low quality bend parameters = 40 0 10
Numbers of high, medium and low quality torsion parameters = 39 0 35
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.225767074897D+02 0.2257671E+02 0.42E-05 0.18E-06
Stretch = 0.373447932197D+01 0.3734479E+01 0.37E-06 0.99E-07
Bend = 0.137032845673D+02 0.1370329E+02 0.45E-05 0.33E-06
Proper Torsion = 0.660431313977D+01 0.6604312E+01 0.12E-05 0.18E-06
Out-of-Plane = -0.399255182101D+00 -0.3992552E+00 0.26E-07 0.64E-07
Stretch-bend = -0.856160866709D+00 -0.8561600E+00 0.88E-06 0.10E-05
Electrostatic = -0.181008008269D+02 -0.1810080E+02 0.13E-05 0.70E-07
Van der Waals = 0.178908473364D+02 0.1789085E+02 0.82E-06 0.46E-07
Total Energy = 22.577 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[QUICNA01,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 5
Numbers of high, medium and low quality bend parameters = 10 0 14
Numbers of high, medium and low quality torsion parameters = 8 0 24
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.850686661113D+01 -0.8506865E+01 0.30E-05 0.35E-06
Stretch = 0.199740284663D+01 0.1997403E+01 0.60E-07 0.30E-07
Bend = 0.117567975039D+02 0.1175680E+02 0.70E-05 0.59E-06
Proper Torsion = 0.695354767027D+01 0.6953546E+01 0.21E-05 0.30E-06
Out-of-Plane = 0.128118123546D+01 0.1281181E+01 0.19E-07 0.15E-07
Stretch-bend = -0.723351799562D+00 -0.7233524E+00 0.57E-06 0.79E-06
Electrostatic = -0.506453633030D+02 -0.5064537E+02 0.45E-06 0.89E-08
Van der Waals = 0.208729192352D+02 0.2087292E+02 0.21E-05 0.99E-07
Total Energy = -8.507 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[SABNOY,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 0 2
Numbers of high, medium and low quality bend parameters = 37 0 11
Numbers of high, medium and low quality torsion parameters = 30 0 25
Interactions examined: 133 of 133 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.164854304118D+03 -0.1648543E+03 0.50E-05 0.30E-07
Stretch = 0.108312627886D+01 0.1083126E+01 0.92E-07 0.85E-07
Bend = 0.116913536032D+02 0.1169135E+02 0.17E-05 0.15E-06
Proper Torsion = 0.318189518552D+01 0.3181895E+01 0.88E-06 0.28E-06
Out-of-Plane = 0.511513806261D-07 0.5115138E-07 0.24E-14 0.47E-07
Stretch-bend = 0.245972074113D+00 0.2459714E+00 0.72E-06 0.29E-05
Electrostatic = -0.209185798454D+03 -0.2091858E+03 0.74E-05 0.36E-07
Van der Waals = 0.281291471434D+02 0.2812915E+02 0.57E-06 0.20E-07
Total Energy = -164.854 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[SACXAV,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 0 1
Numbers of high, medium and low quality bend parameters = 57 0 7
Numbers of high, medium and low quality torsion parameters = 58 0 29
Interactions examined: 187 of 187 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.152846776064D+02 0.1528468E+02 0.11E-05 0.69E-07
Stretch = 0.164344301173D+01 0.1643443E+01 0.26E-06 0.16E-06
Bend = 0.319346093492D+01 0.3193461E+01 0.64E-08 0.20E-08
Proper Torsion = -0.102188446161D+02 -0.1021884E+02 0.20E-06 0.20E-07
Out-of-Plane = 0.201937556611D-02 0.2019376E-02 0.23E-09 0.11E-06
Stretch-bend = 0.201660341483D+00 0.2016598E+00 0.60E-06 0.30E-05
Electrostatic = 0.313243123105D+00 0.3132431E+00 0.22E-08 0.70E-08
Van der Waals = 0.201496954357D+02 0.2014970E+02 0.99E-06 0.49E-07
Total Energy = 15.285 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[SADXAW,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 2
Numbers of high, medium and low quality bend parameters = 31 0 9
Numbers of high, medium and low quality torsion parameters = 25 0 27
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.177990037367D+03 -0.1779900E+03 0.14E-05 0.76E-08
Stretch = 0.116273763727D+01 0.1162737E+01 0.15E-06 0.13E-06
Bend = 0.832156168410D+01 0.8321562E+01 0.82E-06 0.99E-07
Proper Torsion = -0.497804699951D+01 -0.4978046E+01 0.58E-06 0.12E-06
Out-of-Plane = -0.751248726372D-01 -0.7512487E-01 0.54E-08 0.72E-07
Stretch-bend = -0.222814293732D+00 -0.2228152E+00 0.86E-06 0.39E-05
Electrostatic = -0.214079574396D+03 -0.2140796E+03 0.15E-04 0.70E-07
Van der Waals = 0.318812238734D+02 0.3188122E+02 0.21E-05 0.66E-07
Total Energy = -177.990 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[SAFFOU,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 1
Numbers of high, medium and low quality bend parameters = 18 0 4
Numbers of high, medium and low quality torsion parameters = 2 0 26
Interactions examined: 65 of 65 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.167127745645D+02 0.1671278E+02 0.16E-05 0.97E-07
Stretch = 0.378612829732D+00 0.3786128E+00 0.13E-07 0.35E-07
Bend = 0.367361282293D+01 0.3673613E+01 0.25E-06 0.68E-07
Proper Torsion = 0.801526515746D-08 0.0000000E+00 0.80E-08 2.0
Out-of-Plane = 0.259258751594D-08 0.2592587E-08 0.38E-16 0.15E-07
Stretch-bend = 0.474243204386D-01 0.4742435E-01 0.22E-07 0.46E-06
Electrostatic = 0.107000896716D+02 0.1070009E+02 0.22E-06 0.20E-07
Van der Waals = 0.191303490913D+01 0.1913035E+01 0.11E-06 0.59E-07
Total Energy = 16.713 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[SAFFUA,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 1
Numbers of high, medium and low quality bend parameters = 18 0 4
Numbers of high, medium and low quality torsion parameters = 2 0 26
Interactions examined: 65 of 65 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.396197892895D+02 0.3961979E+02 0.36E-05 0.92E-07
Stretch = 0.697663498094D+00 0.6976635E+00 0.12E-07 0.17E-07
Bend = 0.377259964769D+01 0.3772603E+01 0.29E-05 0.77E-06
Proper Torsion = 0.101308191159D-07 0.0000000E+00 0.10E-07 2.0
Out-of-Plane = 0.233402412924D-08 0.2334024E-08 0.44E-16 0.19E-07
Stretch-bend = -0.160774668237D+00 -0.1607749E+00 0.17E-06 0.11E-05
Electrostatic = 0.334032103582D+02 0.3340321E+02 0.67E-06 0.20E-07
Van der Waals = 0.190709044132D+01 0.1907091E+01 0.16E-07 0.83E-08
Total Energy = 39.620 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[SAFKAL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 4 1
Numbers of high, medium and low quality bend parameters = 4 1 6
Numbers of high, medium and low quality torsion parameters = 2 0 8
Interactions examined: 30 of 30 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.737466288257D+02 -0.7374664E+02 0.66E-05 0.90E-07
Stretch = 0.767207689133D+00 0.7672077E+00 0.53E-07 0.69E-07
Bend = 0.792237926092D+01 0.7922373E+01 0.64E-05 0.81E-06
Proper Torsion = 0.400310512956D+01 0.4003105E+01 0.34E-07 0.85E-08
Out-of-Plane = 0.216605776514D-01 0.2166058E-01 0.20E-08 0.93E-07
Stretch-bend = -0.113267707631D+01 -0.1132676E+01 0.71E-06 0.63E-06
Electrostatic = -0.899587833920D+02 -0.8995878E+02 0.50E-05 0.56E-07
Van der Waals = 0.463047898531D+01 0.4630479E+01 0.13E-06 0.27E-07
Total Energy = -73.747 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[SAHSOJ,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 0 3
Numbers of high, medium and low quality bend parameters = 48 0 18
Numbers of high, medium and low quality torsion parameters = 36 0 63
Interactions examined: 202 of 202 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.292890713291D+02 0.2928906E+02 0.88E-05 0.30E-06
Stretch = 0.245815709553D+01 0.2458157E+01 0.51E-06 0.21E-06
Bend = 0.130375062849D+02 0.1303751E+02 0.11E-05 0.87E-07
Proper Torsion = 0.280142142368D+02 0.2801421E+02 0.45E-05 0.16E-06
Out-of-Plane = -0.453591210727D+01 -0.4535911E+01 0.10E-05 0.23E-06
Stretch-bend = -0.941983546769D+00 -0.9419850E+00 0.15E-05 0.16E-05
Electrostatic = -0.225418283093D+02 -0.2254183E+02 0.15E-06 0.68E-08
Van der Waals = 0.137989176751D+02 0.1379892E+02 0.95E-07 0.69E-08
Total Energy = 29.289 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[SAHSUP,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 1
Numbers of high, medium and low quality bend parameters = 38 0 5
Numbers of high, medium and low quality torsion parameters = 42 0 14
Interactions examined: 126 of 126 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.497290507454D+02 -0.4972905E+02 0.49E-05 0.98E-07
Stretch = 0.361556770399D+01 0.3615568E+01 0.26E-06 0.71E-07
Bend = 0.811025198866D+01 0.8110252E+01 0.39E-06 0.48E-07
Proper Torsion = 0.579376026301D+01 0.5793762E+01 0.99E-06 0.17E-06
Out-of-Plane = 0.137279492091D+01 0.1372795E+01 0.65E-07 0.47E-07
Stretch-bend = -0.315212735870D+00 -0.3152127E+00 0.69E-07 0.22E-06
Electrostatic = -0.978789838477D+02 -0.9787898E+02 0.13E-05 0.13E-07
Van der Waals = 0.295727709616D+02 0.2957277E+02 0.11E-06 0.37E-08
Total Energy = -49.729 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[SAKGUG,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 3 IS A 3-MEMBERED RING
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 5 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 4 7
Numbers of high, medium and low quality bend parameters = 35 2 31
Numbers of high, medium and low quality torsion parameters = 42 0 70
Interactions examined: 219 of 219 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.260338704018D+02 0.2603386E+02 0.73E-05 0.28E-06
Stretch = 0.821471587361D+01 0.8214716E+01 0.84E-07 0.10E-07
Bend = 0.347552194278D+02 0.3475522E+02 0.92E-06 0.27E-07
Proper Torsion = 0.121922557212D+02 0.1219225E+02 0.36E-05 0.29E-06
Out-of-Plane = 0.470296168790D-01 0.4702962E-01 0.13E-08 0.28E-07
Stretch-bend = -0.468439483079D+01 -0.4684397E+01 0.19E-05 0.41E-06
Electrostatic = -0.668597286918D+02 -0.6685973E+02 0.49E-05 0.73E-07
Van der Waals = 0.423687732848D+02 0.4236877E+02 0.11E-05 0.27E-07
Total Energy = 26.034 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[SALVEG,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 2 1
Numbers of high, medium and low quality bend parameters = 49 2 6
Numbers of high, medium and low quality torsion parameters = 63 1 23
Interactions examined: 174 of 174 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.653096244180D+02 -0.6530962E+02 0.70E-06 0.11E-07
Stretch = 0.132528166343D+01 0.1325282E+01 0.43E-07 0.33E-07
Bend = 0.855592786453D+01 0.8555925E+01 0.25E-05 0.29E-06
Proper Torsion = 0.181131688045D+01 0.1811316E+01 0.39E-06 0.22E-06
Out-of-Plane = 0.138590753363D+00 0.1385908E+00 0.28E-09 0.21E-08
Stretch-bend = 0.753636656572D-01 0.7536350E-01 0.17E-06 0.23E-05
Electrostatic = -0.885106022194D+02 -0.8851060E+02 0.26E-05 0.30E-07
Van der Waals = 0.112944969740D+02 0.1129450E+02 0.44E-06 0.39E-07
Total Energy = -65.310 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[SAMFUH,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #3 from 4 atoms ---
-- O #7 is doubly bonded to atom S #3
-- O #6 is doubly bonded to atom S #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 6 1
Numbers of high, medium and low quality bend parameters = 16 8 4
Numbers of high, medium and low quality torsion parameters = 20 8 7
Interactions examined: 81 of 81 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.760027023312D+02 0.7600271E+02 0.61E-05 0.80E-07
Stretch = 0.319266713343D+01 0.3192667E+01 0.11E-06 0.35E-07
Bend = 0.127181277846D+02 0.1271813E+02 0.42E-05 0.33E-06
Proper Torsion = 0.204627166782D+01 0.2046271E+01 0.82E-06 0.40E-06
Out-of-Plane = 0.786431113340D+00 0.7864313E+00 0.14E-06 0.18E-06
Stretch-bend = -0.894604431183D+00 -0.8946038E+00 0.64E-06 0.72E-06
Electrostatic = 0.399709679092D+02 0.3997097E+02 0.16E-05 0.39E-07
Van der Waals = 0.181828411541D+02 0.1818284E+02 0.81E-06 0.44E-07
Total Energy = 76.003 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[SAMXUZ,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- S #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 1 5
Numbers of high, medium and low quality bend parameters = 43 0 17
Numbers of high, medium and low quality torsion parameters = 30 0 46
Interactions examined: 169 of 169 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.641936410914D+02 -0.6419363E+02 0.71E-05 0.11E-06
Stretch = 0.156455367186D+01 0.1564554E+01 0.53E-07 0.34E-07
Bend = 0.112910057049D+02 0.1129100E+02 0.15E-05 0.13E-06
Proper Torsion = -0.942134041266D+01 -0.9421341E+01 0.53E-06 0.56E-07
Out-of-Plane = -0.278263902898D-01 -0.2782639E-01 0.87E-09 0.31E-07
Stretch-bend = 0.356247975618D+00 0.3562482E+00 0.22E-06 0.63E-06
Electrostatic = -0.891579609068D+02 -0.8915796E+02 0.19E-05 0.22E-07
Van der Waals = 0.212016792659D+02 0.2120168E+02 0.36E-07 0.17E-08
Total Energy = -64.194 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[SANKEX10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 2
Numbers of high, medium and low quality bend parameters = 48 0 10
Numbers of high, medium and low quality torsion parameters = 58 0 32
Interactions examined: 181 of 181 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.981477118719D+02 0.9814770E+02 0.14E-04 0.15E-06
Stretch = 0.193553958487D+01 0.1935540E+01 0.18E-07 0.95E-08
Bend = 0.124385848163D+02 0.1243858E+02 0.33E-05 0.27E-06
Proper Torsion = 0.999122866748D+01 0.9991225E+01 0.34E-05 0.34E-06
Out-of-Plane = -0.130971777026D-01 -0.1309718E-01 0.14E-08 0.11E-06
Stretch-bend = 0.725473344075D+00 0.7254733E+00 0.59E-07 0.82E-07
Electrostatic = 0.549398554465D+02 0.5493986E+02 0.20E-05 0.37E-07
Van der Waals = 0.181301271903D+02 0.1813013E+02 0.24E-06 0.13E-07
Total Energy = 98.148 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[SAVDOI,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 37 1 2
Numbers of high, medium and low quality bend parameters = 72 0 5
Numbers of high, medium and low quality torsion parameters = 99 0 10
Interactions examined: 226 of 226 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.225723997345D+02 0.2257240E+02 0.44E-05 0.20E-06
Stretch = 0.630793898312D+01 0.6307939E+01 0.69E-07 0.11E-07
Bend = 0.993982464559D+01 0.9939821E+01 0.44E-05 0.44E-06
Proper Torsion = 0.127542786841D+02 0.1275428E+02 0.15E-05 0.11E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.913284189712D+00 0.9132840E+00 0.19E-06 0.20E-06
Electrostatic = -0.391136457409D+02 -0.3911364E+02 0.21E-05 0.54E-07
Van der Waals = 0.317707189729D+02 0.3177072E+02 0.56E-06 0.17E-07
Total Energy = 22.572 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[SAWKEG10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 2
Numbers of high, medium and low quality bend parameters = 26 0 8
Numbers of high, medium and low quality torsion parameters = 24 0 24
Interactions examined: 104 of 104 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.412203383888D+02 -0.4122033E+02 0.53E-05 0.13E-06
Stretch = 0.214029273416D+01 0.2140293E+01 0.90E-07 0.42E-07
Bend = 0.267569830090D+01 0.2675697E+01 0.97E-06 0.36E-06
Proper Torsion = 0.481346633333D-08 0.0000000E+00 0.48E-08 2.0
Out-of-Plane = 0.528917973112D-09 0.5289180E-09 0.81E-17 0.15E-07
Stretch-bend = 0.175812311373D+00 0.1758128E+00 0.47E-06 0.27E-05
Electrostatic = -0.640329597347D+02 -0.6403296E+02 0.75E-06 0.12E-07
Van der Waals = 0.178208179942D+02 0.1782082E+02 0.47E-07 0.26E-08
Total Energy = -41.220 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[SEBPEU01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 1
Numbers of high, medium and low quality bend parameters = 38 0 7
Numbers of high, medium and low quality torsion parameters = 42 0 23
Interactions examined: 136 of 136 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.600782928736D+02 0.6007829E+02 0.38E-05 0.64E-07
Stretch = 0.209548389200D+01 0.2095484E+01 0.11E-06 0.53E-07
Bend = 0.105539496544D+02 0.1055395E+02 0.32E-05 0.30E-06
Proper Torsion = 0.274392594185D+01 0.2743926E+01 0.13E-06 0.48E-07
Out-of-Plane = 0.183986497735D-01 0.1839865E-01 0.21E-08 0.11E-06
Stretch-bend = -0.158615329369D+00 -0.1586160E+00 0.66E-06 0.42E-05
Electrostatic = 0.286496147486D+02 0.2864961E+02 0.41E-06 0.14E-07
Van der Waals = 0.161755353163D+02 0.1617554E+02 0.20E-05 0.12E-06
Total Energy = 60.078 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[SECDAF,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 6 2
Numbers of high, medium and low quality bend parameters = 39 13 9
Numbers of high, medium and low quality torsion parameters = 36 15 35
Interactions examined: 184 of 184 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.653831878139D+01 -0.6538340E+01 0.21E-04 0.33E-05
Stretch = 0.715127184178D+01 0.7151271E+01 0.98E-06 0.14E-06
Bend = 0.180942094526D+02 0.1809420E+02 0.13E-04 0.73E-06
Proper Torsion = 0.876543719123D+01 0.8765434E+01 0.39E-05 0.44E-06
Out-of-Plane = 0.778439985048D-01 0.7784399E-01 0.46E-08 0.59E-07
Stretch-bend = -0.429874407825D+00 -0.4298747E+00 0.28E-06 0.65E-06
Electrostatic = -0.964944363957D+02 -0.9649444E+02 0.18E-05 0.18E-07
Van der Waals = 0.562972295380D+02 0.5629723E+02 0.36E-05 0.64E-07
Total Energy = -6.538 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[SEFRAW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 2 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 29 0 18
Numbers of high, medium and low quality torsion parameters = 26 0 45
Interactions examined: 144 of 144 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.452498313223D+02 -0.4524983E+02 0.83E-06 0.18E-07
Stretch = 0.173786885216D+01 0.1737869E+01 0.66E-07 0.38E-07
Bend = 0.781750286170D+01 0.7817503E+01 0.59E-06 0.76E-07
Proper Torsion = -0.472366306260D+01 -0.4723663E+01 0.27E-06 0.57E-07
Out-of-Plane = 0.994535648513D-02 0.9945357E-02 0.20E-09 0.20E-07
Stretch-bend = -0.883478738918D+00 -0.8834782E+00 0.57E-06 0.65E-06
Electrostatic = -0.671107277691D+02 -0.6711073E+02 0.24E-05 0.35E-07
Van der Waals = 0.179027211779D+02 0.1790272E+02 0.17E-05 0.94E-07
Total Energy = -45.250 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[SEFYIL,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #3 from 4 atoms ---
-- S #1 is doubly bonded to atom P #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 3 2
Numbers of high, medium and low quality bend parameters = 44 3 9
Numbers of high, medium and low quality torsion parameters = 40 4 20
Interactions examined: 151 of 151 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.131250915064D+03 -0.1312509E+03 0.15E-04 0.11E-06
Stretch = 0.975400737353D+00 0.9754008E+00 0.68E-07 0.70E-07
Bend = 0.656038848695D+01 0.6560388E+01 0.88E-06 0.13E-06
Proper Torsion = -0.151864642121D+01 -0.1518647E+01 0.53E-06 0.35E-06
Out-of-Plane = -0.379214167204D-01 -0.3792142E-01 0.45E-08 0.12E-06
Stretch-bend = -0.597156848101D+00 -0.5971568E+00 0.85E-07 0.14E-06
Electrostatic = -0.145225608985D+03 -0.1452256E+03 0.78E-05 0.54E-07
Van der Waals = 0.859262938244D+01 0.8592629E+01 0.50E-07 0.58E-08
Total Energy = -131.251 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[SEGFIT,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 3
Numbers of high, medium and low quality bend parameters = 24 0 10
Numbers of high, medium and low quality torsion parameters = 27 0 17
Interactions examined: 101 of 101 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.807524136720D+02 0.8075241E+02 0.10E-04 0.13E-06
Stretch = 0.343468773118D+01 0.3434688E+01 0.12E-06 0.34E-07
Bend = 0.674704679940D+01 0.6747042E+01 0.56E-05 0.83E-06
Proper Torsion = 0.105727855767D+02 0.1057278E+02 0.21E-05 0.20E-06
Out-of-Plane = -0.797981995618D+00 -0.7979821E+00 0.41E-07 0.52E-07
Stretch-bend = 0.118267891841D+01 0.1182679E+01 0.10E-06 0.84E-07
Electrostatic = 0.357311951771D+02 0.3573120E+02 0.22E-05 0.61E-07
Van der Waals = 0.238820014649D+02 0.2388200E+02 0.41E-06 0.17E-07
Total Energy = 80.752 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[SEGJAP,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 8 0
Numbers of high, medium and low quality bend parameters = 36 0 16
Numbers of high, medium and low quality torsion parameters = 46 0 22
Interactions examined: 152 of 152 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.356135640414D+02 0.3561356E+02 0.43E-05 0.12E-06
Stretch = 0.299161455487D+01 0.2991614E+01 0.21E-06 0.71E-07
Bend = 0.151556337655D+02 0.1515563E+02 0.16E-06 0.11E-07
Proper Torsion = 0.101207174441D+02 0.1012072E+02 0.23E-05 0.23E-06
Out-of-Plane = 0.307393138535D-01 0.3073932E-01 0.66E-08 0.21E-06
Stretch-bend = -0.107575856045D+01 -0.1075762E+01 0.34E-05 0.31E-05
Electrostatic = -0.275173385483D+02 -0.2751734E+02 0.75E-06 0.27E-07
Van der Waals = 0.359079560719D+02 0.3590796E+02 0.90E-06 0.25E-07
Total Energy = 35.614 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[SEGLAR,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #3 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 5 1
Numbers of high, medium and low quality bend parameters = 17 9 4
Numbers of high, medium and low quality torsion parameters = 20 13 7
Interactions examined: 89 of 89 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.857033938760D+02 0.8570338E+02 0.95E-05 0.11E-06
Stretch = 0.219733575913D+01 0.2197336E+01 0.20E-06 0.91E-07
Bend = 0.501807886342D+01 0.5018079E+01 0.59E-07 0.12E-07
Proper Torsion = -0.817684805851D+01 -0.8176848E+01 0.35E-06 0.43E-07
Out-of-Plane = 0.228601123037D-02 0.2286012E-02 0.36E-09 0.16E-06
Stretch-bend = 0.445712197109D+00 0.4457125E+00 0.34E-06 0.76E-06
Electrostatic = 0.699809939096D+02 0.6998100E+02 0.13E-05 0.18E-07
Van der Waals = 0.162358351941D+02 0.1623583E+02 0.11E-05 0.66E-07
Total Energy = 85.703 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[SEGNEX,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 3
Numbers of high, medium and low quality bend parameters = 10 0 10
Numbers of high, medium and low quality torsion parameters = 5 0 17
Interactions examined: 57 of 57 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.298230848592D+02 0.2982309E+02 0.28E-05 0.95E-07
Stretch = 0.267597949548D+01 0.2675980E+01 0.12E-06 0.44E-07
Bend = 0.107128839258D+02 0.1071289E+02 0.29E-05 0.27E-06
Proper Torsion = 0.361577469649D+01 0.3615775E+01 0.30E-06 0.84E-07
Out-of-Plane = -0.362685920596D+00 -0.3626859E+00 0.18E-08 0.49E-08
Stretch-bend = 0.644508773897D+00 0.6445090E+00 0.24E-06 0.38E-06
Electrostatic = -0.106359168989D+02 -0.1063592E+02 0.19E-06 0.18E-07
Van der Waals = 0.231725407870D+02 0.2317254E+02 0.12E-06 0.53E-08
Total Energy = 29.823 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[SEGWEG,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 1
Numbers of high, medium and low quality bend parameters = 30 0 6
Numbers of high, medium and low quality torsion parameters = 45 0 18
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.374682374166D+02 0.3746824E+02 0.24E-05 0.64E-07
Stretch = 0.812002574114D+01 0.8120028E+01 0.85E-06 0.10E-06
Bend = 0.386162861545D+02 0.3861629E+02 0.27E-05 0.71E-07
Proper Torsion = 0.181184594393D+01 0.1811846E+01 0.19E-06 0.11E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.166657364019D+02 -0.1666574E+02 0.75E-06 0.45E-07
Electrostatic = -0.186810759882D+01 -0.1868108E+01 0.42E-07 0.22E-07
Van der Waals = 0.745392357787D+01 0.7453924E+01 0.12E-06 0.17E-07
Total Energy = 37.468 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[SEHBEM,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 0
Numbers of high, medium and low quality bend parameters = 54 0 1
Numbers of high, medium and low quality torsion parameters = 64 0 7
Interactions examined: 157 of 157 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.287449302221D+02 0.2874493E+02 0.45E-07 0.16E-08
Stretch = 0.370304700316D+01 0.3703047E+01 0.34E-07 0.92E-08
Bend = 0.466845399169D+01 0.4668455E+01 0.66E-06 0.14E-06
Proper Torsion = 0.296358803659D+01 0.2963588E+01 0.44E-06 0.15E-06
Out-of-Plane = 0.329723832133D-01 0.3297238E-01 0.10E-08 0.31E-07
Stretch-bend = 0.918271639701D+00 0.9182715E+00 0.98E-07 0.11E-06
Electrostatic = -0.195242705557D+02 -0.1952427E+02 0.15E-05 0.74E-07
Van der Waals = 0.359828677234D+02 0.3598287E+02 0.47E-06 0.13E-07
Total Energy = 28.745 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[SEJDAM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 5
Numbers of high, medium and low quality bend parameters = 43 0 18
Numbers of high, medium and low quality torsion parameters = 15 0 85
Interactions examined: 191 of 191 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.617933288965D+02 0.6179333E+02 0.22E-05 0.36E-07
Stretch = 0.613306945131D+00 0.6133069E+00 0.65E-07 0.11E-06
Bend = 0.209478668262D+02 0.2094787E+02 0.34E-05 0.16E-06
Proper Torsion = 0.111911855661D+02 0.1119118E+02 0.15E-05 0.14E-06
Out-of-Plane = 0.163696143158D-01 0.1636961E-01 0.14E-08 0.87E-07
Stretch-bend = -0.120832970440D+01 -0.1208330E+01 0.69E-06 0.57E-06
Electrostatic = 0.256387035002D+02 0.2563870E+02 0.80E-06 0.31E-07
Van der Waals = 0.459422614900D+01 0.4594226E+01 0.27E-06 0.58E-07
Total Energy = 61.793 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[SEKKIC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 3
Numbers of high, medium and low quality bend parameters = 45 0 9
Numbers of high, medium and low quality torsion parameters = 56 0 16
Interactions examined: 156 of 156 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.380539955964D+02 0.3805399E+02 0.24E-05 0.62E-07
Stretch = 0.291999557014D+01 0.2919995E+01 0.26E-06 0.90E-07
Bend = 0.448998844058D+01 0.4489990E+01 0.13E-05 0.29E-06
Proper Torsion = -0.401501075246D+01 -0.4015011E+01 0.56E-06 0.14E-06
Out-of-Plane = 0.122105903307D+00 0.1221059E+00 0.68E-08 0.56E-07
Stretch-bend = 0.350691809524D+00 0.3506918E+00 0.14E-07 0.40E-07
Electrostatic = 0.161366890208D+02 0.1613669E+02 0.79E-06 0.49E-07
Van der Waals = 0.180495356046D+02 0.1804954E+02 0.15E-06 0.81E-08
Total Energy = 38.054 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[SEKPED,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 0 1
Numbers of high, medium and low quality bend parameters = 20 0 6
Numbers of high, medium and low quality torsion parameters = 8 0 28
Interactions examined: 79 of 79 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.674540717721D+02 -0.6745406E+02 0.84E-05 0.12E-06
Stretch = 0.313287750926D+01 0.3132878E+01 0.79E-07 0.25E-07
Bend = 0.135515381745D+02 0.1355154E+02 0.60E-05 0.44E-06
Proper Torsion = 0.941154135212D-01 0.9411454E-01 0.87E-06 0.93E-05
Out-of-Plane = 0.382557017476D-01 0.3825570E-01 0.96E-09 0.25E-07
Stretch-bend = -0.245986063189D+01 -0.2459862E+01 0.11E-05 0.46E-06
Electrostatic = -0.928306615818D+02 -0.9283067E+02 0.40E-05 0.43E-07
Van der Waals = 0.110196636426D+02 0.1101966E+02 0.79E-06 0.71E-07
Total Energy = -67.454 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[SEKPIH,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 0 1
Numbers of high, medium and low quality bend parameters = 23 0 5
Numbers of high, medium and low quality torsion parameters = 10 0 30
Interactions examined: 86 of 86 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.955143672544D+01 0.9551435E+01 0.13E-05 0.13E-06
Stretch = 0.153253183439D+01 0.1532532E+01 0.23E-07 0.15E-07
Bend = 0.132840377889D+01 0.1328403E+01 0.66E-06 0.50E-06
Proper Torsion = 0.196661407159D-07 0.0000000E+00 0.20E-07 2.0
Out-of-Plane = 0.287064856502D-08 0.2870648E-08 0.40E-15 0.14E-06
Stretch-bend = -0.574744485442D+00 -0.5747448E+00 0.28E-06 0.48E-06
Electrostatic = -0.584213900486D+01 -0.5842139E+01 0.24E-06 0.41E-07
Van der Waals = 0.131073845799D+02 0.1310738E+02 0.10E-06 0.78E-08
Total Energy = 9.551 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[SELFIY,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 1 3
Numbers of high, medium and low quality bend parameters = 48 1 12
Numbers of high, medium and low quality torsion parameters = 60 0 33
Interactions examined: 192 of 192 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.774707421225D+02 0.7747074E+02 0.85E-05 0.11E-06
Stretch = 0.631206242723D+01 0.6312063E+01 0.31E-06 0.50E-07
Bend = 0.384256831058D+01 0.3842567E+01 0.13E-05 0.35E-06
Proper Torsion = 0.162713213142D+00 0.1627133E+00 0.61E-07 0.38E-06
Out-of-Plane = 0.421355506282D-02 0.4213557E-02 0.16E-08 0.38E-06
Stretch-bend = -0.133191905233D+01 -0.1331919E+01 0.97E-07 0.73E-07
Electrostatic = 0.272756338120D+02 0.2727563E+02 0.95E-06 0.35E-07
Van der Waals = 0.412054698568D+02 0.4120547E+02 0.26E-05 0.64E-07
Total Energy = 77.471 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[SEMDIX,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom S #1 from 3 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 3 0
Numbers of high, medium and low quality bend parameters = 44 4 3
Numbers of high, medium and low quality torsion parameters = 48 2 19
Interactions examined: 147 of 147 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.308633773616D+02 -0.3086338E+02 0.31E-05 0.99E-07
Stretch = 0.423965270339D+01 0.4239652E+01 0.55E-06 0.13E-06
Bend = 0.979345245002D+01 0.9793452E+01 0.11E-05 0.12E-06
Proper Torsion = -0.809502677651D+01 -0.8095028E+01 0.11E-05 0.14E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.201933546942D+01 0.2019334E+01 0.14E-05 0.69E-06
Electrostatic = -0.627267967899D+02 -0.6272680E+02 0.16E-05 0.25E-07
Van der Waals = 0.239060055821D+02 0.2390601E+02 0.28E-06 0.12E-07
Total Energy = -30.863 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[SEMXOX,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 1 4
Numbers of high, medium and low quality bend parameters = 32 0 11
Numbers of high, medium and low quality torsion parameters = 31 0 23
Interactions examined: 125 of 125 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.306718543688D+02 0.3067185E+02 0.35E-06 0.11E-07
Stretch = 0.299507159468D+01 0.2995072E+01 0.29E-06 0.98E-07
Bend = 0.296858074350D+02 0.2968580E+02 0.31E-05 0.10E-06
Proper Torsion = 0.135414677290D+02 0.1354147E+02 0.10E-05 0.75E-07
Out-of-Plane = -0.404325686167D+00 -0.4043256E+00 0.82E-07 0.20E-06
Stretch-bend = 0.138862372152D+00 0.1388627E+00 0.36E-06 0.26E-05
Electrostatic = -0.442202648277D+02 -0.4422026E+02 0.39E-06 0.89E-08
Van der Waals = 0.289352357519D+02 0.2893524E+02 0.17E-05 0.58E-07
Total Energy = 30.672 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[SETHAA,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #6 is doubly bonded to atom S #2
-- O #5 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 6 2
Numbers of high, medium and low quality bend parameters = 26 10 12
Numbers of high, medium and low quality torsion parameters = 31 8 32
Interactions examined: 146 of 146 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.449051279711D+01 -0.4490515E+01 0.20E-05 0.44E-06
Stretch = 0.143448722460D+01 0.1434487E+01 0.12E-06 0.84E-07
Bend = 0.819867943349D+01 0.8198678E+01 0.14E-05 0.17E-06
Proper Torsion = 0.770111706316D+01 0.7701115E+01 0.19E-05 0.25E-06
Out-of-Plane = 0.356680461359D-01 0.3566805E-01 0.85E-09 0.24E-07
Stretch-bend = -0.181430462969D+00 -0.1814304E+00 0.34E-07 0.19E-06
Electrostatic = -0.415666466673D+02 -0.4156665E+02 0.91E-07 0.22E-08
Van der Waals = 0.198876125657D+02 0.1988761E+02 0.12E-05 0.59E-07
Total Energy = -4.491 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[SETLIM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 1
Numbers of high, medium and low quality bend parameters = 38 0 7
Numbers of high, medium and low quality torsion parameters = 36 0 25
Interactions examined: 133 of 133 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.740765084755D+02 0.7407652E+02 0.91E-06 0.12E-07
Stretch = 0.334173159976D+01 0.3341732E+01 0.19E-06 0.56E-07
Bend = 0.108080202119D+02 0.1080802E+02 0.32E-05 0.30E-06
Proper Torsion = 0.197801705483D+02 0.1978017E+02 0.11E-06 0.54E-08
Out-of-Plane = -0.381246598286D+00 -0.3812466E+00 0.28E-07 0.74E-07
Stretch-bend = 0.925705700658D-01 0.9257050E-01 0.71E-07 0.77E-06
Electrostatic = 0.202945322706D+02 0.2029453E+02 0.14E-05 0.69E-07
Van der Waals = 0.201407298732D+02 0.2014073E+02 0.31E-07 0.15E-08
Total Energy = 74.077 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[SEYVUN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 3
Numbers of high, medium and low quality bend parameters = 18 0 7
Numbers of high, medium and low quality torsion parameters = 3 0 33
Interactions examined: 77 of 77 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.439307392864D+02 0.4393074E+02 0.27E-05 0.62E-07
Stretch = 0.746079560374D+00 0.7460796E+00 0.37E-08 0.50E-08
Bend = 0.225562613797D+01 0.2255625E+01 0.14E-05 0.61E-06
Proper Torsion = 0.159875002126D-07 0.0000000E+00 0.16E-07 2.0
Out-of-Plane = 0.217532998503D-08 0.2175330E-08 0.29E-15 0.13E-06
Stretch-bend = 0.145262282228D+00 0.1452626E+00 0.32E-06 0.22E-05
Electrostatic = 0.288028977954D+02 0.2880290E+02 0.13E-05 0.45E-07
Van der Waals = 0.119808734923D+02 0.1198087E+02 0.38E-06 0.32E-07
Total Energy = 43.931 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[SEYWUO,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 27 0 5
Numbers of high, medium and low quality bend parameters = 41 0 15
Numbers of high, medium and low quality torsion parameters = 29 0 38
Interactions examined: 155 of 155 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.399990878617D+02 -0.3999909E+02 0.43E-06 0.11E-07
Stretch = 0.393488825212D+01 0.3934889E+01 0.59E-06 0.15E-06
Bend = 0.183808538179D+02 0.1838085E+02 0.21E-05 0.11E-06
Proper Torsion = 0.153867785539D+02 0.1538678E+02 0.26E-05 0.17E-06
Out-of-Plane = -0.193940310289D+00 -0.1939403E+00 0.43E-07 0.22E-06
Stretch-bend = 0.650723767189D+00 0.6507240E+00 0.23E-06 0.35E-06
Electrostatic = -0.104266997746D+03 -0.1042670E+03 0.71E-05 0.68E-07
Van der Waals = 0.261086058039D+02 0.2610861E+02 0.53E-06 0.20E-07
Total Energy = -39.999 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[SEZMEP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 3 4
Numbers of high, medium and low quality bend parameters = 16 4 18
Numbers of high, medium and low quality torsion parameters = 13 0 45
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.662211870126D+02 0.6622119E+02 0.44E-05 0.66E-07
Stretch = 0.488143406102D+01 0.4881434E+01 0.97E-07 0.20E-07
Bend = 0.167506568311D+02 0.1675066E+02 0.12E-05 0.72E-07
Proper Torsion = 0.780312483947D+01 0.7803123E+01 0.14E-05 0.17E-06
Out-of-Plane = 0.337409361115D-02 0.3374094E-02 0.30E-09 0.89E-07
Stretch-bend = -0.109184534628D+01 -0.1091844E+01 0.10E-05 0.94E-06
Electrostatic = 0.202769360449D+02 0.2027694E+02 0.47E-06 0.23E-07
Van der Waals = 0.175975064888D+02 0.1759751E+02 0.92E-06 0.52E-07
Total Energy = 66.221 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[SICNUN,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 6 3
Numbers of high, medium and low quality bend parameters = 24 3 13
Numbers of high, medium and low quality torsion parameters = 26 0 28
Interactions examined: 120 of 120 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.557647606763D+02 0.5576477E+02 0.22E-05 0.39E-07
Stretch = 0.362512618369D+01 0.3625126E+01 0.60E-07 0.17E-07
Bend = 0.153569202189D+02 0.1535692E+02 0.38E-05 0.25E-06
Proper Torsion = 0.205312036919D+02 0.2053121E+02 0.24E-05 0.12E-06
Out-of-Plane = -0.653006625428D-01 -0.6530067E-01 0.42E-08 0.64E-07
Stretch-bend = 0.210091457688D+01 0.2100915E+01 0.14E-06 0.67E-07
Electrostatic = -0.239566879902D+02 -0.2395669E+02 0.20E-05 0.82E-07
Van der Waals = 0.381725846576D+02 0.3817258E+02 0.12E-06 0.32E-08
Total Energy = 55.765 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[SICPEZ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 2
Numbers of high, medium and low quality bend parameters = 34 0 8
Numbers of high, medium and low quality torsion parameters = 28 0 28
Interactions examined: 125 of 125 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.388732081609D+02 0.3887321E+02 0.49E-05 0.13E-06
Stretch = 0.226053696130D+01 0.2260537E+01 0.53E-06 0.23E-06
Bend = 0.575404176997D+01 0.5754040E+01 0.25E-05 0.43E-06
Proper Torsion = 0.646829551965D+01 0.6468295E+01 0.42E-06 0.65E-07
Out-of-Plane = 0.294466161394D-01 0.2944662E-01 0.63E-09 0.21E-07
Stretch-bend = 0.162597317207D+00 0.1625983E+00 0.98E-06 0.60E-05
Electrostatic = 0.239997684158D+00 0.2399977E+00 0.14E-07 0.59E-07
Van der Waals = 0.239582922924D+02 0.2395829E+02 0.28E-06 0.12E-07
Total Energy = 38.873 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[SICSEC,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 3
Numbers of high, medium and low quality bend parameters = 27 0 10
Numbers of high, medium and low quality torsion parameters = 21 0 31
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.734474548850D+02 0.7344745E+02 0.62E-05 0.84E-07
Stretch = 0.382031847169D+01 0.3820319E+01 0.23E-06 0.59E-07
Bend = 0.329838652007D+01 0.3298381E+01 0.54E-05 0.16E-05
Proper Torsion = 0.271696805498D-06 0.0000000E+00 0.27E-06 2.0
Out-of-Plane = 0.719939355514D-07 0.7199393E-07 0.12E-13 0.16E-06
Stretch-bend = 0.138888688464D+00 0.1388890E+00 0.25E-06 0.18E-05
Electrostatic = 0.344346908316D+02 0.3443469E+02 0.16E-05 0.45E-07
Van der Waals = 0.317551700295D+02 0.3175517E+02 0.11E-05 0.35E-07
Total Energy = 73.447 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[SIDFIU,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 4 6
Numbers of high, medium and low quality bend parameters = 12 0 16
Numbers of high, medium and low quality torsion parameters = 14 0 18
Interactions examined: 80 of 80 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.339622479531D+02 0.3396224E+02 0.96E-05 0.28E-06
Stretch = 0.712694310972D+01 0.7126944E+01 0.48E-06 0.67E-07
Bend = 0.111828215627D+02 0.1118281E+02 0.11E-04 0.96E-06
Proper Torsion = 0.135240157690D+02 0.1352401E+02 0.22E-05 0.17E-06
Out-of-Plane = 0.273636323991D+00 0.2736363E+00 0.13E-07 0.46E-07
Stretch-bend = -0.289918538389D+01 -0.2899184E+01 0.16E-05 0.56E-06
Electrostatic = -0.248522889950D+02 -0.2485229E+02 0.20E-06 0.82E-08
Van der Waals = 0.296063055667D+02 0.2960630E+02 0.14E-05 0.47E-07
Total Energy = 33.962 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[SIDRUS,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #2 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 4 8
Numbers of high, medium and low quality bend parameters = 36 9 23
Numbers of high, medium and low quality torsion parameters = 30 9 45
Interactions examined: 190 of 190 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.172456924555D+02 0.1724570E+02 0.27E-05 0.15E-06
Stretch = 0.301342109184D+01 0.3013421E+01 0.27E-06 0.90E-07
Bend = 0.983832325590D+01 0.9838328E+01 0.51E-05 0.52E-06
Proper Torsion = 0.128801546554D+02 0.1288015E+02 0.20E-05 0.15E-06
Out-of-Plane = 0.509107254454D+00 0.5091073E+00 0.37E-07 0.73E-07
Stretch-bend = -0.334113880971D+00 -0.3341146E+00 0.73E-06 0.22E-05
Electrostatic = -0.248270641811D+02 -0.2482706E+02 0.16E-05 0.63E-07
Van der Waals = 0.161658642599D+02 0.1616586E+02 0.68E-06 0.42E-07
Total Energy = 17.246 kcal/mol
Read 40 atoms. Structure name, if any, appears on next line:
[SINMIL,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 2 6
Numbers of high, medium and low quality bend parameters = 48 4 26
Numbers of high, medium and low quality torsion parameters = 36 0 72
Interactions examined: 226 of 226 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.325955941811D+02 -0.3259560E+02 0.21E-05 0.65E-07
Stretch = 0.235278966586D+01 0.2352789E+01 0.74E-06 0.31E-06
Bend = 0.865236492969D+01 0.8652362E+01 0.40E-05 0.46E-06
Proper Torsion = 0.186537729430D+01 0.1865378E+01 0.12E-05 0.65E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.104351131498D+00 0.1043503E+00 0.84E-06 0.81E-05
Electrostatic = -0.664956541199D+02 -0.6649565E+02 0.29E-05 0.43E-07
Van der Waals = 0.209251769174D+02 0.2092518E+02 0.30E-06 0.14E-07
Total Energy = -32.596 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[SIYLOB,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- O #3 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 4 0
Numbers of high, medium and low quality bend parameters = 60 10 2
Numbers of high, medium and low quality torsion parameters = 62 16 15
Interactions examined: 203 of 203 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.355439835394D+02 0.3554398E+02 0.39E-05 0.11E-06
Stretch = 0.262376119356D+01 0.2623761E+01 0.16E-07 0.63E-08
Bend = 0.117354584456D+02 0.1173546E+02 0.10E-05 0.87E-07
Proper Torsion = 0.666292605044D+00 0.6662913E+00 0.13E-05 0.20E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.931288810574D-01 -0.9312979E-01 0.91E-06 0.98E-05
Electrostatic = 0.456663468678D+01 0.4566635E+01 0.32E-07 0.70E-08
Van der Waals = 0.160449654895D+02 0.1604497E+02 0.17E-05 0.10E-06
Total Energy = 35.544 kcal/mol
Read 38 atoms. Structure name, if any, appears on next line:
[SIZJIU,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 34 2 4
Numbers of high, medium and low quality bend parameters = 55 0 20
Numbers of high, medium and low quality torsion parameters = 78 0 42
Interactions examined: 235 of 235 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.132882064223D+03 0.1328821E+03 0.60E-06 0.45E-08
Stretch = 0.304301144664D+01 0.3043011E+01 0.26E-06 0.85E-07
Bend = 0.142371686761D+02 0.1423717E+02 0.63E-05 0.44E-06
Proper Torsion = 0.236535023225D+02 0.2365350E+02 0.81E-06 0.34E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.416223829524D+00 0.4162246E+00 0.74E-06 0.18E-05
Electrostatic = 0.698821780122D+02 0.6988218E+02 0.64E-05 0.91E-07
Van der Waals = 0.216499799360D+02 0.2164998E+02 0.13E-05 0.60E-07
Total Energy = 132.882 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[SIZWUT,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 2
Numbers of high, medium and low quality bend parameters = 34 0 9
Numbers of high, medium and low quality torsion parameters = 27 0 33
Interactions examined: 129 of 129 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.571565330725D+02 0.5715653E+02 0.46E-05 0.80E-07
Stretch = 0.221886311937D+01 0.2218863E+01 0.13E-06 0.58E-07
Bend = 0.984081440544D+01 0.9840811E+01 0.36E-05 0.37E-06
Proper Torsion = 0.128568447218D+01 0.1285684E+01 0.60E-06 0.47E-06
Out-of-Plane = -0.293479605362D-01 -0.2934797E-01 0.68E-08 0.23E-06
Stretch-bend = -0.316656938059D+00 -0.3166566E+00 0.38E-06 0.12E-05
Electrostatic = 0.378585969766D+02 0.3785860E+02 0.17E-06 0.46E-08
Van der Waals = 0.629857899754D+01 0.6298579E+01 0.26E-06 0.41E-07
Total Energy = 57.157 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[SLFNMB04,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #8 from 4 atoms ---
-- O #9 is doubly bonded to atom S #8
-- O #10 is doubly bonded to atom S #8
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 5 2
Numbers of high, medium and low quality bend parameters = 29 9 9
Numbers of high, medium and low quality torsion parameters = 24 13 26
Interactions examined: 139 of 139 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.752635861845D+02 -0.7526359E+02 0.18E-05 0.23E-07
Stretch = 0.218429498330D+01 0.2184295E+01 0.52E-06 0.24E-06
Bend = 0.711296522709D+01 0.7112964E+01 0.16E-05 0.22E-06
Proper Torsion = 0.146930642927D+00 0.1469269E+00 0.38E-05 0.26E-04
Out-of-Plane = 0.763701907925D+00 0.7637020E+00 0.13E-06 0.17E-06
Stretch-bend = -0.744301697635D+00 -0.7443025E+00 0.75E-06 0.10E-05
Electrostatic = -0.102003936171D+03 -0.1020039E+03 0.60E-06 0.58E-08
Van der Waals = 0.172767589230D+02 0.1727676E+02 0.12E-05 0.68E-07
Total Energy = -75.264 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[SOGVOZ,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 2 3
Numbers of high, medium and low quality bend parameters = 35 1 13
Numbers of high, medium and low quality torsion parameters = 32 0 36
Interactions examined: 145 of 145 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.107390487393D+03 0.1073905E+03 0.28E-06 0.26E-08
Stretch = 0.329400612495D+01 0.3294007E+01 0.46E-06 0.14E-06
Bend = 0.673667569819D+01 0.6736679E+01 0.34E-05 0.50E-06
Proper Torsion = -0.230032218980D+01 -0.2300323E+01 0.13E-05 0.56E-06
Out-of-Plane = -0.231049180594D+00 -0.2310492E+00 0.14E-07 0.62E-07
Stretch-bend = 0.143306481689D+01 0.1433066E+01 0.84E-06 0.58E-06
Electrostatic = 0.789911927019D+02 0.7899119E+02 0.47E-05 0.59E-07
Van der Waals = 0.194669194214D+02 0.1946692E+02 0.48E-06 0.24E-07
Total Energy = 107.390 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[SOHXOC,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 3
Numbers of high, medium and low quality bend parameters = 39 0 11
Numbers of high, medium and low quality torsion parameters = 28 0 32
Interactions examined: 142 of 142 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.153834568126D+03 -0.1538346E+03 0.19E-04 0.12E-06
Stretch = 0.398016935687D+01 0.3980169E+01 0.61E-07 0.15E-07
Bend = 0.200901555938D+02 0.2009016E+02 0.96E-06 0.48E-07
Proper Torsion = 0.496706041421D+01 0.4967058E+01 0.22E-05 0.45E-06
Out-of-Plane = 0.733700152382D-01 0.7337002E-01 0.19E-08 0.26E-07
Stretch-bend = 0.104082757538D+01 0.1040829E+01 0.10E-05 0.97E-06
Electrostatic = -0.197395986800D+03 -0.1973960E+03 0.60E-05 0.30E-07
Van der Waals = 0.134098357184D+02 0.1340984E+02 0.97E-07 0.72E-08
Total Energy = -153.835 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[SOJNEK,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #6 from 4 atoms ---
-- O #7 is doubly bonded to atom S #6
-- O #9 is doubly bonded to atom S #6
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 5 5
Numbers of high, medium and low quality bend parameters = 14 6 16
Numbers of high, medium and low quality torsion parameters = 3 4 33
Interactions examined: 98 of 98 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.222513425910D+01 -0.2225134E+01 0.60E-06 0.27E-06
Stretch = 0.720982022368D+00 0.7209821E+00 0.52E-07 0.73E-07
Bend = 0.141999252860D+02 0.1419993E+02 0.11E-05 0.77E-07
Proper Torsion = 0.708291803046D+01 0.7082918E+01 0.34E-06 0.48E-07
Out-of-Plane = 0.466685958229D-01 0.4666860E-01 0.30E-08 0.64E-07
Stretch-bend = 0.457617406944D+00 0.4576176E+00 0.20E-06 0.45E-06
Electrostatic = -0.317552655375D+02 -0.3175526E+02 0.13E-05 0.40E-07
Van der Waals = 0.702201993688D+01 0.7022020E+01 0.55E-06 0.78E-07
Total Energy = -2.225 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[SOMKIO,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 4 4
Numbers of high, medium and low quality bend parameters = 23 2 21
Numbers of high, medium and low quality torsion parameters = 19 0 51
Interactions examined: 140 of 140 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.250437623141D+02 0.2504376E+02 0.20E-05 0.80E-07
Stretch = 0.310765961640D+01 0.3107660E+01 0.44E-06 0.14E-06
Bend = 0.596378058743D+01 0.5963777E+01 0.35E-05 0.59E-06
Proper Torsion = 0.921799287663D+01 0.9217994E+01 0.94E-07 0.10E-07
Out-of-Plane = -0.307499414156D+01 -0.3074994E+01 0.54E-07 0.18E-07
Stretch-bend = -0.643166781989D+00 -0.6431658E+00 0.96E-06 0.15E-05
Electrostatic = -0.171159387312D+01 -0.1711594E+01 0.68E-08 0.40E-08
Van der Waals = 0.121840840304D+02 0.1218408E+02 0.92E-07 0.75E-08
Total Energy = 25.044 kcal/mol
Read 36 atoms. Structure name, if any, appears on next line:
[SONZIE,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 2 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 35 0 3
Numbers of high, medium and low quality bend parameters = 58 0 13
Numbers of high, medium and low quality torsion parameters = 68 0 37
Interactions examined: 214 of 214 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.188375005436D+02 -0.1883750E+02 0.28E-05 0.15E-06
Stretch = 0.430447788528D+01 0.4304478E+01 0.19E-06 0.45E-07
Bend = 0.760539487783D+01 0.7605396E+01 0.92E-06 0.12E-06
Proper Torsion = -0.174464618228D+02 -0.1744646E+02 0.30E-05 0.17E-06
Out-of-Plane = -0.652438635299D+00 -0.6524387E+00 0.65E-07 0.99E-07
Stretch-bend = 0.543910192172D+00 0.5439098E+00 0.46E-06 0.85E-06
Electrostatic = -0.393542372099D+02 -0.3935424E+02 0.61E-06 0.15E-07
Van der Waals = 0.261618541691D+02 0.2616185E+02 0.38E-06 0.14E-07
Total Energy = -18.837 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[SOPZEC,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 2 8
Numbers of high, medium and low quality bend parameters = 10 0 15
Numbers of high, medium and low quality torsion parameters = 8 0 18
Interactions examined: 68 of 68 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.134585624441D+02 -0.1345856E+02 0.14E-05 0.10E-06
Stretch = 0.755135251835D+00 0.7551352E+00 0.14E-07 0.18E-07
Bend = 0.581460059143D+01 0.5814598E+01 0.35E-05 0.60E-06
Proper Torsion = -0.418313407811D+00 -0.4183129E+00 0.47E-06 0.11E-05
Out-of-Plane = 0.200896248118D-01 0.2008963E-01 0.15E-08 0.75E-07
Stretch-bend = -0.419070700324D+00 -0.4190698E+00 0.87E-06 0.21E-05
Electrostatic = -0.277360378419D+02 -0.2773604E+02 0.37E-06 0.13E-07
Van der Waals = 0.852503403783D+01 0.8525034E+01 0.87E-07 0.10E-07
Total Energy = -13.459 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[SORBIK,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 2 4
Numbers of high, medium and low quality bend parameters = 19 1 12
Numbers of high, medium and low quality torsion parameters = 16 0 28
Interactions examined: 97 of 97 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.775960307057D+02 0.7759602E+02 0.71E-05 0.92E-07
Stretch = 0.350187979345D+01 0.3501880E+01 0.14E-06 0.39E-07
Bend = 0.102721120444D+02 0.1027211E+02 0.40E-05 0.39E-06
Proper Torsion = 0.152994116712D+01 0.1529939E+01 0.21E-05 0.14E-05
Out-of-Plane = 0.907861692388D-01 0.9078617E-01 0.27E-08 0.30E-07
Stretch-bend = 0.108791452899D+01 0.1087916E+01 0.16E-05 0.15E-05
Electrostatic = 0.337039704994D+02 0.3370397E+02 0.25E-05 0.73E-07
Van der Waals = 0.274094265030D+02 0.2740943E+02 0.77E-06 0.28E-07
Total Energy = 77.596 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[SURDOX02,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 3 atoms ---
-- O #7 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 2 1
Numbers of high, medium and low quality bend parameters = 7 1 4
Numbers of high, medium and low quality torsion parameters = 4 0 8
Interactions examined: 33 of 33 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.930278224259D+02 0.9302782E+02 0.20E-05 0.21E-07
Stretch = 0.506048321063D+00 0.5060483E+00 0.66E-09 0.13E-08
Bend = 0.109595799722D+02 0.1095958E+02 0.45E-06 0.41E-07
Proper Torsion = 0.476930315056D+01 0.4769303E+01 0.31E-06 0.64E-07
Out-of-Plane = -0.156372223708D+01 -0.1563722E+01 0.16E-07 0.10E-07
Stretch-bend = -0.434599880367D+00 -0.4345996E+00 0.30E-06 0.69E-06
Electrostatic = 0.771217142720D+02 0.7712171E+02 0.25E-05 0.33E-07
Van der Waals = 0.166949882761D+01 0.1669499E+01 0.26E-07 0.16E-07
Total Energy = 93.028 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[TACGIN,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 4 2
Numbers of high, medium and low quality bend parameters = 25 2 11
Numbers of high, medium and low quality torsion parameters = 14 0 38
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.797068833758D+02 0.7970689E+02 0.29E-05 0.37E-07
Stretch = 0.571297245107D+00 0.5712973E+00 0.43E-07 0.75E-07
Bend = 0.565583554766D+01 0.5655840E+01 0.44E-05 0.77E-06
Proper Torsion = -0.113738062067D+00 -0.1137377E+00 0.34E-06 0.30E-05
Out-of-Plane = 0.816845180096D-02 0.8168454E-02 0.15E-08 0.19E-06
Stretch-bend = 0.598877910986D+00 0.5988780E+00 0.55E-07 0.93E-07
Electrostatic = 0.620642190199D+02 0.6206422E+02 0.24E-05 0.39E-07
Van der Waals = 0.109222232624D+02 0.1092222E+02 0.17E-06 0.16E-07
Total Energy = 79.707 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[TACLEO,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 3
Numbers of high, medium and low quality bend parameters = 33 0 17
Numbers of high, medium and low quality torsion parameters = 28 0 52
Interactions examined: 158 of 158 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.216153511664D+02 0.2161535E+02 0.44E-06 0.20E-07
Stretch = 0.400880449486D+01 0.4008805E+01 0.30E-06 0.76E-07
Bend = 0.660090402121D+01 0.6600904E+01 0.33E-07 0.50E-08
Proper Torsion = 0.899160167843D+01 0.8991602E+01 0.69E-06 0.77E-07
Out-of-Plane = 0.429433253796D-01 0.4294333E-01 0.32E-08 0.75E-07
Stretch-bend = -0.481439643720D+00 -0.4814391E+00 0.53E-06 0.11E-05
Electrostatic = -0.250740080270D+02 -0.2507401E+02 0.91E-06 0.36E-07
Van der Waals = 0.275265453172D+02 0.2752654E+02 0.75E-06 0.27E-07
Total Energy = 21.615 kcal/mol
Read 17 atoms. Structure name, if any, appears on next line:
[TAFKIU,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 2 4
Numbers of high, medium and low quality bend parameters = 14 0 15
Numbers of high, medium and low quality torsion parameters = 4 0 39
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.126806878047D+02 0.1268069E+02 0.20E-05 0.16E-06
Stretch = 0.157453767294D+01 0.1574538E+01 0.16E-06 0.10E-06
Bend = 0.309757117291D+01 0.3097573E+01 0.21E-05 0.68E-06
Proper Torsion = -0.266731603713D+00 -0.2667315E+00 0.73E-07 0.27E-06
Out-of-Plane = -0.120481960543D+00 -0.1204820E+00 0.74E-08 0.61E-07
Stretch-bend = 0.266924163289D+00 0.2669244E+00 0.19E-06 0.70E-06
Electrostatic = -0.991864462194D+01 -0.9918645E+01 0.28E-06 0.29E-07
Van der Waals = 0.180475129818D+02 0.1804751E+02 0.93E-06 0.51E-07
Total Energy = 12.681 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[TAFXIH,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 5
Numbers of high, medium and low quality bend parameters = 40 0 14
Numbers of high, medium and low quality torsion parameters = 58 0 32
Interactions examined: 172 of 172 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.800271438843D+02 0.8002714E+02 0.61E-05 0.77E-07
Stretch = 0.702747506714D+01 0.7027475E+01 0.29E-06 0.41E-07
Bend = 0.158718140414D+02 0.1587181E+02 0.22E-05 0.14E-06
Proper Torsion = 0.803790931439D+01 0.8037910E+01 0.19E-06 0.24E-07
Out-of-Plane = 0.345842661670D-02 0.3458427E-02 0.18E-09 0.53E-07
Stretch-bend = 0.130001224429D+01 0.1300012E+01 0.23E-06 0.17E-06
Electrostatic = 0.322945137137D+01 0.3229451E+01 0.47E-07 0.14E-07
Van der Waals = 0.445570234192D+02 0.4455703E+02 0.13E-05 0.30E-07
Total Energy = 80.027 kcal/mol
Read 15 atoms. Structure name, if any, appears on next line:
[TAFZIJ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 2 2
Numbers of high, medium and low quality bend parameters = 16 1 5
Numbers of high, medium and low quality torsion parameters = 20 0 10
Interactions examined: 67 of 67 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.442965753049D+02 0.4429657E+02 0.55E-05 0.12E-06
Stretch = 0.174437966823D+01 0.1744380E+01 0.29E-07 0.16E-07
Bend = 0.301766600840D+01 0.3017662E+01 0.44E-05 0.15E-05
Proper Torsion = 0.851358765095D+01 0.8513589E+01 0.13E-05 0.15E-06
Out-of-Plane = 0.449428443417D-01 0.4494285E-01 0.78E-08 0.17E-06
Stretch-bend = 0.321948417806D+00 0.3219494E+00 0.94E-06 0.29E-05
Electrostatic = 0.135858045535D+02 0.1358580E+02 0.57E-06 0.42E-07
Van der Waals = 0.170682461617D+02 0.1706825E+02 0.68E-06 0.40E-07
Total Energy = 44.297 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[TAGVIG,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 1
Numbers of high, medium and low quality bend parameters = 16 0 5
Numbers of high, medium and low quality torsion parameters = 14 0 14
Interactions examined: 63 of 63 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.103494204189D+03 -0.1034942E+03 0.51E-05 0.49E-07
Stretch = 0.219052638981D+00 0.2190526E+00 0.11E-07 0.52E-07
Bend = 0.509284386844D+01 0.5092844E+01 0.81E-06 0.16E-06
Proper Torsion = 0.829717479698D+01 0.8297174E+01 0.34E-06 0.41E-07
Out-of-Plane = 0.938364524924D-01 0.9383646E-01 0.40E-08 0.43E-07
Stretch-bend = -0.110948298807D+00 -0.1109479E+00 0.38E-06 0.35E-05
Electrostatic = -0.128336208588D+03 -0.1283362E+03 0.12E-04 0.91E-07
Van der Waals = 0.112500449404D+02 0.1125004E+02 0.11E-05 0.95E-07
Total Energy = -103.494 kcal/mol
Read 18 atoms. Structure name, if any, appears on next line:
[TAHMOE,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 2 2
Numbers of high, medium and low quality bend parameters = 17 0 10
Numbers of high, medium and low quality torsion parameters = 8 0 20
Interactions examined: 72 of 72 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.112259228881D+02 -0.1122593E+02 0.26E-05 0.23E-06
Stretch = 0.880681584920D+00 0.8806815E+00 0.70E-07 0.80E-07
Bend = 0.342287478413D+01 0.3422872E+01 0.25E-05 0.72E-06
Proper Torsion = 0.204177939281D+01 0.2041779E+01 0.35E-06 0.17E-06
Out-of-Plane = -0.393587071140D+00 -0.3935871E+00 0.11E-07 0.29E-07
Stretch-bend = 0.322913178707D+00 0.3229142E+00 0.94E-06 0.29E-05
Electrostatic = -0.266810362331D+02 -0.2668104E+02 0.21E-05 0.80E-07
Van der Waals = 0.918045147559D+01 0.9180451E+01 0.10E-05 0.11E-06
Total Energy = -11.226 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[TAJPUP,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 2 4
Numbers of high, medium and low quality bend parameters = 27 1 13
Numbers of high, medium and low quality torsion parameters = 25 0 31
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.808323406420D+02 0.8083234E+02 0.42E-05 0.52E-07
Stretch = 0.240625746911D+01 0.2406257E+01 0.78E-07 0.32E-07
Bend = 0.778781529112D+01 0.7787814E+01 0.16E-05 0.21E-06
Proper Torsion = 0.157695425165D+02 0.1576954E+02 0.17E-05 0.11E-06
Out-of-Plane = 0.729427070547D+00 0.7294270E+00 0.31E-07 0.42E-07
Stretch-bend = 0.135127820324D+01 0.1351278E+01 0.26E-06 0.19E-06
Electrostatic = 0.156730522919D+02 0.1567305E+02 0.46E-06 0.29E-07
Van der Waals = 0.371149677995D+02 0.3711497E+02 0.43E-05 0.11E-06
Total Energy = 80.832 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[TAJSUS,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 5
Numbers of high, medium and low quality bend parameters = 34 0 16
Numbers of high, medium and low quality torsion parameters = 32 0 36
Interactions examined: 149 of 149 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.916800654349D+02 0.9168006E+02 0.41E-05 0.45E-07
Stretch = 0.422711881295D+01 0.4227119E+01 0.16E-06 0.37E-07
Bend = 0.111198642831D+02 0.1111986E+02 0.18E-06 0.16E-07
Proper Torsion = 0.748259787723D+01 0.7482596E+01 0.15E-05 0.20E-06
Out-of-Plane = 0.598026523885D-01 0.5980266E-01 0.27E-08 0.46E-07
Stretch-bend = 0.124402780062D+00 0.1244028E+00 0.48E-07 0.39E-06
Electrostatic = 0.357944910034D+02 0.3579449E+02 0.40E-05 0.11E-06
Van der Waals = 0.328717880258D+02 0.3287178E+02 0.38E-05 0.12E-06
Total Energy = 91.680 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[TAJVUV,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 0 1
Numbers of high, medium and low quality bend parameters = 4 0 3
Numbers of high, medium and low quality torsion parameters = 0 0 7
Interactions examined: 20 of 20 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.145540995755D+02 0.1455410E+02 0.14E-05 0.99E-07
Stretch = 0.484587692894D+00 0.4845877E+00 0.63E-08 0.13E-07
Bend = 0.291950112614D+01 0.2919499E+01 0.20E-05 0.67E-06
Proper Torsion = 0.260702770483D-08 0.0000000E+00 0.26E-08 2.0
Out-of-Plane = 0.622922441439D-09 0.6229225E-09 0.56E-17 0.90E-08
Stretch-bend = -0.546075069346D+00 -0.5460750E+00 0.83E-07 0.15E-06
Electrostatic = 0.118305108761D+02 0.1183051E+02 0.22E-06 0.18E-07
Van der Waals = -0.134425053482D+00 -0.1344251E+00 0.55E-08 0.41E-07
Total Energy = 14.554 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[TAJWAC,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 2
Numbers of high, medium and low quality bend parameters = 23 0 6
Numbers of high, medium and low quality torsion parameters = 26 0 13
Interactions examined: 88 of 88 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.280996394933D+02 0.2809964E+02 0.34E-05 0.12E-06
Stretch = 0.197540901882D+01 0.1975409E+01 0.11E-06 0.54E-07
Bend = 0.448098393256D+01 0.4480982E+01 0.16E-05 0.36E-06
Proper Torsion = 0.576199744560D+01 0.5761997E+01 0.70E-06 0.12E-06
Out-of-Plane = 0.300357961760D-01 0.3003580E-01 0.51E-08 0.17E-06
Stretch-bend = 0.494192847140D+00 0.4941934E+00 0.53E-06 0.11E-05
Electrostatic = -0.255885610507D+01 -0.2558856E+01 0.95E-07 0.37E-07
Van der Waals = 0.179158765581D+02 0.1791587E+02 0.21E-05 0.12E-06
Total Energy = 28.100 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[TAKHES,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 4 3
Numbers of high, medium and low quality bend parameters = 6 0 18
Numbers of high, medium and low quality torsion parameters = 0 0 33
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.315454040622D+02 0.3154540E+02 0.73E-05 0.23E-06
Stretch = 0.881936479000D+01 0.8819365E+01 0.24E-06 0.27E-07
Bend = 0.110819548188D+02 0.1108195E+02 0.37E-05 0.33E-06
Proper Torsion = 0.316986357317D+01 0.3169861E+01 0.25E-05 0.79E-06
Out-of-Plane = 0.108982500532D-01 0.1089825E-01 0.10E-09 0.94E-08
Stretch-bend = -0.894738823886D+01 -0.8947388E+01 0.54E-06 0.61E-07
Electrostatic = 0.107183576435D+02 0.1071836E+02 0.56E-06 0.52E-07
Van der Waals = 0.669235322544D+01 0.6692353E+01 0.23E-07 0.35E-08
Total Energy = 31.545 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[TAMMAV,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #4 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
PI PAIR ON DICOORD N 5
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 4 2
Numbers of high, medium and low quality bend parameters = 16 7 5
Numbers of high, medium and low quality torsion parameters = 20 7 12
Interactions examined: 84 of 84 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.462701726027D+02 0.4627017E+02 0.43E-05 0.93E-07
Stretch = 0.248400900171D+01 0.2484009E+01 0.21E-06 0.86E-07
Bend = 0.179887434831D+02 0.1798874E+02 0.26E-05 0.14E-06
Proper Torsion = -0.338496875389D+01 -0.3384969E+01 0.37E-08 0.11E-08
Out-of-Plane = 0.563201824568D-09 0.5632018E-09 0.61E-17 0.11E-07
Stretch-bend = -0.459215647475D+00 -0.4592152E+00 0.45E-06 0.99E-06
Electrostatic = 0.148931965584D+02 0.1489320E+02 0.45E-06 0.30E-07
Van der Waals = 0.147484079603D+02 0.1474841E+02 0.36E-06 0.24E-07
Total Energy = 46.270 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[TANHAR,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 3 4
Numbers of high, medium and low quality bend parameters = 20 1 13
Numbers of high, medium and low quality torsion parameters = 27 0 20
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.513522599263D+02 0.5135226E+02 0.45E-05 0.87E-07
Stretch = 0.271444785694D+01 0.2714448E+01 0.12E-06 0.44E-07
Bend = 0.333554100217D+02 0.3335542E+02 0.53E-05 0.16E-06
Proper Torsion = 0.445046699161D+00 0.4450464E+00 0.30E-06 0.68E-06
Out-of-Plane = 0.279699049111D-02 0.2796991E-02 0.16E-09 0.57E-07
Stretch-bend = -0.206210851211D+01 -0.2062109E+01 0.96E-06 0.46E-06
Electrostatic = 0.334091859590D+00 0.3340919E+00 0.12E-07 0.37E-07
Van der Waals = 0.165625750106D+02 0.1656257E+02 0.62E-06 0.38E-07
Total Energy = 51.352 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[TAPJUP,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 5
Numbers of high, medium and low quality bend parameters = 28 0 14
Numbers of high, medium and low quality torsion parameters = 32 0 33
Interactions examined: 132 of 132 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.198912748195D+02 0.1989127E+02 0.90E-05 0.45E-06
Stretch = 0.596395730106D+01 0.5963956E+01 0.95E-06 0.16E-06
Bend = 0.299512468327D+02 0.2995124E+02 0.82E-05 0.27E-06
Proper Torsion = 0.179918537987D+01 0.1799185E+01 0.34E-06 0.19E-06
Out-of-Plane = 0.535381540809D-02 0.5353814E-02 0.95E-09 0.18E-06
Stretch-bend = -0.135229275724D+01 -0.1352293E+01 0.22E-06 0.16E-06
Electrostatic = -0.330391509114D+02 -0.3303915E+02 0.67E-06 0.20E-07
Van der Waals = 0.165629751591D+02 0.1656297E+02 0.21E-05 0.13E-06
Total Energy = 19.891 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[TAPSAE,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 4 0
Numbers of high, medium and low quality bend parameters = 22 2 5
Numbers of high, medium and low quality torsion parameters = 30 0 4
Interactions examined: 82 of 82 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.348302250451D+02 0.3483023E+02 0.19E-05 0.53E-07
Stretch = 0.223663334445D+01 0.2236633E+01 0.44E-07 0.20E-07
Bend = 0.175724946469D+01 0.1757256E+01 0.61E-05 0.35E-05
Proper Torsion = 0.950278969133D+01 0.9502788E+01 0.21E-05 0.22E-06
Out-of-Plane = 0.758006416489D+00 0.7580064E+00 0.23E-07 0.30E-07
Stretch-bend = -0.342666639949D+00 -0.3426670E+00 0.34E-06 0.10E-05
Electrostatic = 0.374414089321D+01 0.3744141E+01 0.30E-07 0.80E-08
Van der Waals = 0.171740718749D+02 0.1717407E+02 0.15E-05 0.88E-07
Total Energy = 34.830 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[TCYMPH02,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 9 0
Numbers of high, medium and low quality bend parameters = 3 12 9
Numbers of high, medium and low quality torsion parameters = 0 0 18
Interactions examined: 57 of 57 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.263803708568D+02 0.2638038E+02 0.60E-05 0.23E-06
Stretch = 0.445668243639D+00 0.4456682E+00 0.23E-07 0.52E-07
Bend = 0.101333545898D+01 0.1013344E+01 0.86E-05 0.85E-05
Proper Torsion = 0.544671655880D+00 0.5446718E+00 0.18E-06 0.33E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.109512902274D+00 0.1095131E+00 0.22E-06 0.20E-05
Electrostatic = 0.221217217589D+02 0.2212172E+02 0.49E-06 0.22E-07
Van der Waals = 0.214546083704D+01 0.2145461E+01 0.70E-08 0.33E-08
Total Energy = 26.380 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[TMTCHD01,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 6
Numbers of high, medium and low quality bend parameters = 20 0 34
Numbers of high, medium and low quality torsion parameters = 1 0 90
Interactions examined: 171 of 171 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.894656924536D+02 0.8946569E+02 0.18E-05 0.21E-07
Stretch = 0.293894235059D+01 0.2938942E+01 0.16E-06 0.53E-07
Bend = 0.338400757891D+02 0.3384007E+02 0.70E-05 0.21E-06
Proper Torsion = 0.110295827029D+02 0.1102958E+02 0.22E-05 0.20E-06
Out-of-Plane = 0.218143138098D-05 0.2181431E-05 0.74E-13 0.34E-07
Stretch-bend = -0.386260707852D+01 -0.3862606E+01 0.15E-05 0.39E-06
Electrostatic = 0.411138519473D+02 0.4111385E+02 0.23E-05 0.56E-07
Van der Waals = 0.440584456083D+01 0.4405845E+01 0.35E-06 0.79E-07
Total Energy = 89.466 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[VABLIT,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 1
Numbers of high, medium and low quality bend parameters = 31 0 5
Numbers of high, medium and low quality torsion parameters = 16 0 30
Interactions examined: 105 of 105 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.136155601793D+02 0.1361556E+02 0.13E-05 0.96E-07
Stretch = 0.235680011972D+01 0.2356800E+01 0.40E-07 0.17E-07
Bend = 0.637192164525D+01 0.6371924E+01 0.23E-05 0.36E-06
Proper Torsion = 0.488334729564D+01 0.4883348E+01 0.22E-06 0.44E-07
Out-of-Plane = -0.721556368957D+00 -0.7215564E+00 0.35E-08 0.48E-08
Stretch-bend = -0.692799152191D-02 -0.6928886E-02 0.89E-06 0.13E-03
Electrostatic = -0.298487471158D+02 -0.2984875E+02 0.14E-06 0.46E-08
Van der Waals = 0.305807225949D+02 0.3058072E+02 0.21E-06 0.70E-08
Total Energy = 13.616 kcal/mol
Read 28 atoms. Structure name, if any, appears on next line:
[VABROF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 0
Numbers of high, medium and low quality bend parameters = 55 0 0
Numbers of high, medium and low quality torsion parameters = 73 0 2
Interactions examined: 159 of 159 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.538178896322D+02 0.5381789E+02 0.33E-05 0.61E-07
Stretch = 0.106769349497D+01 0.1067694E+01 0.23E-07 0.22E-07
Bend = 0.551582302540D+01 0.5515823E+01 0.34E-06 0.61E-07
Proper Torsion = 0.216479933086D+02 0.2164799E+02 0.22E-06 0.10E-07
Out-of-Plane = 0.861168726910D-01 0.8611687E-01 0.37E-10 0.43E-09
Stretch-bend = 0.244548543031D+00 0.2445483E+00 0.24E-06 0.97E-06
Electrostatic = 0.157559128068D+02 0.1575591E+02 0.98E-06 0.62E-07
Van der Waals = 0.949980158075D+01 0.9499802E+01 0.55E-07 0.58E-08
Total Energy = 53.818 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[VACRUM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 2 4
Numbers of high, medium and low quality bend parameters = 33 1 16
Numbers of high, medium and low quality torsion parameters = 23 0 42
Interactions examined: 143 of 143 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.107769086327D+03 0.1077691E+03 0.13E-04 0.12E-06
Stretch = 0.150291200565D+01 0.1502912E+01 0.80E-07 0.53E-07
Bend = 0.838823839623D+01 0.8388238E+01 0.14E-05 0.17E-06
Proper Torsion = 0.610146684911D+01 0.6101465E+01 0.21E-05 0.34E-06
Out-of-Plane = -0.107254946212D+01 -0.1072550E+01 0.12E-06 0.11E-06
Stretch-bend = 0.980537895313D+00 0.9805366E+00 0.13E-05 0.13E-05
Electrostatic = 0.776357857300D+02 0.7763579E+02 0.54E-05 0.69E-07
Van der Waals = 0.142326949133D+02 0.1423269E+02 0.29E-06 0.20E-07
Total Energy = 107.769 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VAJFAN,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #17 from 4 atoms ---
-- O #18 is doubly bonded to atom S #17
-- O #19 is doubly bonded to atom S #17
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 8 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 15 6 6
Numbers of high, medium and low quality bend parameters = 22 8 13
Numbers of high, medium and low quality torsion parameters = 26 10 18
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.509000340486D+02 0.5090004E+02 0.56E-05 0.11E-06
Stretch = 0.166939996467D+01 0.1669400E+01 0.11E-06 0.64E-07
Bend = 0.106220862154D+02 0.1062210E+02 0.89E-05 0.84E-06
Proper Torsion = -0.415974210626D+01 -0.4159743E+01 0.12E-05 0.29E-06
Out-of-Plane = 0.288649967221D-01 0.2886500E-01 0.16E-08 0.57E-07
Stretch-bend = 0.399087162199D+00 0.3990862E+00 0.96E-06 0.24E-05
Electrostatic = 0.218564722736D+02 0.2185647E+02 0.26E-06 0.12E-07
Van der Waals = 0.204838655423D+02 0.2048387E+02 0.17E-05 0.84E-07
Total Energy = 50.900 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[VALTEH,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 2 1
Numbers of high, medium and low quality bend parameters = 6 1 3
Numbers of high, medium and low quality torsion parameters = 0 0 5
Interactions examined: 22 of 22 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.167188271630D+02 -0.1671883E+02 0.87E-06 0.52E-07
Stretch = 0.426871877141D-01 0.4268719E-01 0.11E-08 0.26E-07
Bend = 0.102477190633D+01 0.1024772E+01 0.26E-06 0.25E-06
Proper Torsion = 0.719488063940D+01 0.7194881E+01 0.32E-06 0.45E-07
Out-of-Plane = 0.117865573990D+00 0.1178656E+00 0.33E-08 0.28E-07
Stretch-bend = 0.939534694738D-01 0.9395342E-01 0.54E-07 0.57E-06
Electrostatic = -0.309981664031D+02 -0.3099817E+02 0.63E-06 0.20E-07
Van der Waals = 0.580518046319D+01 0.5805181E+01 0.86E-07 0.15E-07
Total Energy = -16.719 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[VALWOU,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom S #2 from 3 atoms ---
-- O #4 is doubly bonded to atom S #2
-- O #3 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 3 0
Numbers of high, medium and low quality bend parameters = 51 3 10
Numbers of high, medium and low quality torsion parameters = 72 0 30
Interactions examined: 198 of 198 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.156372875986D+03 -0.1563729E+03 0.30E-05 0.19E-07
Stretch = 0.391652869163D+01 0.3916529E+01 0.10E-07 0.26E-08
Bend = 0.104273323080D+02 0.1042733E+02 0.61E-05 0.59E-06
Proper Torsion = -0.221697065946D+00 -0.2216989E+00 0.18E-05 0.83E-05
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.300334527387D+00 -0.3003328E+00 0.17E-05 0.57E-05
Electrostatic = -0.205067382130D+03 -0.2050674E+03 0.68E-06 0.33E-08
Van der Waals = 0.348726767376D+02 0.3487268E+02 0.11E-06 0.32E-08
Total Energy = -156.373 kcal/mol
Read 32 atoms. Structure name, if any, appears on next line:
[VAPZOB10,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 3
Numbers of high, medium and low quality bend parameters = 46 0 12
Numbers of high, medium and low quality torsion parameters = 54 0 36
Interactions examined: 182 of 182 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.105601556272D+03 0.1056016E+03 0.62E-05 0.59E-07
Stretch = 0.256571876350D+01 0.2565719E+01 0.13E-06 0.49E-07
Bend = 0.758385367086D+01 0.7583855E+01 0.15E-05 0.20E-06
Proper Torsion = 0.164726179123D+02 0.1647262E+02 0.21E-05 0.13E-06
Out-of-Plane = -0.927990189736D+00 -0.9279902E+00 0.51E-07 0.55E-07
Stretch-bend = -0.327226905323D-01 -0.3272414E-01 0.14E-05 0.44E-04
Electrostatic = 0.592281506497D+02 0.5922815E+02 0.12E-05 0.21E-07
Van der Waals = 0.207119281557D+02 0.2071193E+02 0.74E-06 0.36E-07
Total Energy = 105.602 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[VASDOI,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 3
Numbers of high, medium and low quality bend parameters = 23 0 12
Numbers of high, medium and low quality torsion parameters = 14 0 30
Interactions examined: 100 of 100 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.138503936729D+02 0.1385039E+02 0.13E-05 0.96E-07
Stretch = 0.893985638909D+00 0.8939858E+00 0.11E-06 0.12E-06
Bend = 0.906478497600D+01 0.9064783E+01 0.19E-05 0.21E-06
Proper Torsion = -0.233128830816D+01 -0.2331288E+01 0.30E-07 0.13E-07
Out-of-Plane = 0.121489408925D-08 0.1214894E-08 0.15E-16 0.12E-07
Stretch-bend = 0.817020528866D+00 0.8170215E+00 0.96E-06 0.12E-05
Electrostatic = -0.716947389060D+01 -0.7169474E+01 0.24E-06 0.34E-07
Van der Waals = 0.125753647267D+02 0.1257537E+02 0.34E-06 0.27E-07
Total Energy = 13.850 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[VATKAC,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 1 4
Numbers of high, medium and low quality bend parameters = 34 1 20
Numbers of high, medium and low quality torsion parameters = 22 0 54
Interactions examined: 162 of 162 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.889646935719D+02 0.8896468E+02 0.10E-04 0.11E-06
Stretch = 0.380125043203D+01 0.3801250E+01 0.21E-06 0.56E-07
Bend = 0.986820332953D+01 0.9868196E+01 0.68E-05 0.69E-06
Proper Torsion = 0.174607305897D+01 0.1746073E+01 0.65E-06 0.37E-06
Out-of-Plane = -0.286937711184D+00 -0.2869377E+00 0.32E-07 0.11E-06
Stretch-bend = 0.104124065522D+01 0.1041241E+01 0.28E-06 0.26E-06
Electrostatic = 0.502046397965D+02 0.5020464E+02 0.36E-06 0.72E-08
Van der Waals = 0.225902240108D+02 0.2259023E+02 0.12E-05 0.54E-07
Total Energy = 88.965 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[VAWDUS,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #3 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 6 4
Numbers of high, medium and low quality bend parameters = 19 10 11
Numbers of high, medium and low quality torsion parameters = 9 11 29
Interactions examined: 112 of 112 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.198111907977D+02 -0.1981119E+02 0.76E-06 0.38E-07
Stretch = 0.736525908717D+00 0.7365260E+00 0.16E-07 0.21E-07
Bend = 0.134449864182D+02 0.1344499E+02 0.10E-05 0.76E-07
Proper Torsion = 0.503974727077D+01 0.5039745E+01 0.19E-05 0.38E-06
Out-of-Plane = 0.286288936146D-01 0.2862889E-01 0.42E-09 0.15E-07
Stretch-bend = -0.357726407631D+00 -0.3577254E+00 0.11E-05 0.30E-05
Electrostatic = -0.479885959266D+02 -0.4798860E+02 0.19E-05 0.39E-07
Van der Waals = 0.928524304525D+01 0.9285243E+01 0.11E-07 0.12E-08
Total Energy = -19.811 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[VAWMOV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #12 from 4 atoms ---
-- O #4 is doubly bonded to atom S #12
-- O #13 is doubly bonded to atom S #12
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 5 1
Numbers of high, medium and low quality bend parameters = 41 6 7
Numbers of high, medium and low quality torsion parameters = 51 4 26
Interactions examined: 166 of 166 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.159942748754D+03 0.1599428E+03 0.27E-06 0.17E-08
Stretch = 0.239408793533D+01 0.2394088E+01 0.95E-07 0.39E-07
Bend = 0.109113142289D+02 0.1091131E+02 0.31E-05 0.28E-06
Proper Torsion = 0.146512538770D+02 0.1465126E+02 0.27E-05 0.18E-06
Out-of-Plane = 0.797853366515D-04 0.7978535E-04 0.60E-11 0.76E-07
Stretch-bend = 0.142869784938D+01 0.1428698E+01 0.45E-06 0.32E-06
Electrostatic = 0.121696160278D+03 0.1216962E+03 0.85E-05 0.70E-07
Van der Waals = 0.886115480001D+01 0.8861156E+01 0.24E-06 0.28E-07
Total Energy = 159.943 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[VAWWAR,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 6 1
Numbers of high, medium and low quality bend parameters = 40 8 9
Numbers of high, medium and low quality torsion parameters = 32 4 37
Interactions examined: 162 of 162 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.108236355047D+03 0.1082364E+03 0.40E-05 0.37E-07
Stretch = 0.681008311948D+01 0.6810082E+01 0.12E-05 0.17E-06
Bend = 0.187938280633D+02 0.1879383E+02 0.29E-05 0.16E-06
Proper Torsion = 0.113110465143D+02 0.1131105E+02 0.20E-05 0.18E-06
Out-of-Plane = -0.350045684122D-01 -0.3500457E-01 0.48E-08 0.14E-06
Stretch-bend = 0.222405556034D+01 0.2224056E+01 0.32E-07 0.14E-07
Electrostatic = 0.358006075279D+02 0.3580061E+02 0.21E-05 0.58E-07
Van der Waals = 0.333317388299D+02 0.3333174E+02 0.13E-05 0.39E-07
Total Energy = 108.236 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VAYKUB,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 0 3
Numbers of high, medium and low quality bend parameters = 35 0 9
Numbers of high, medium and low quality torsion parameters = 25 0 26
Interactions examined: 121 of 121 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.453622658764D+02 -0.4536226E+02 0.32E-05 0.69E-07
Stretch = 0.873864821057D+00 0.8738649E+00 0.68E-07 0.78E-07
Bend = 0.436083817750D+01 0.4360839E+01 0.71E-06 0.16E-06
Proper Torsion = 0.515987913813D+01 0.5159878E+01 0.14E-05 0.26E-06
Out-of-Plane = 0.668996035742D+00 0.6689960E+00 0.31E-09 0.46E-09
Stretch-bend = 0.315900349472D+00 0.3159005E+00 0.16E-06 0.49E-06
Electrostatic = -0.770561442185D+02 -0.7705614E+02 0.50E-06 0.64E-08
Van der Waals = 0.203143998202D+02 0.2031440E+02 0.10E-06 0.50E-08
Total Energy = -45.362 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VAZHUZ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 0 1
Numbers of high, medium and low quality bend parameters = 38 0 4
Numbers of high, medium and low quality torsion parameters = 36 0 19
Interactions examined: 124 of 124 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.536549827416D+02 0.5365498E+02 0.30E-05 0.57E-07
Stretch = 0.242098980856D+01 0.2420990E+01 0.18E-06 0.75E-07
Bend = 0.105054257663D+02 0.1050543E+02 0.31E-06 0.30E-07
Proper Torsion = 0.204218809860D+01 0.2042188E+01 0.41E-06 0.20E-06
Out-of-Plane = 0.169907123178D-01 0.1699071E-01 0.41E-09 0.24E-07
Stretch-bend = 0.386617506358D+00 0.3866185E+00 0.96E-06 0.25E-05
Electrostatic = 0.110509259696D+02 0.1105093E+02 0.24E-06 0.22E-07
Van der Waals = 0.272318448798D+02 0.2723185E+02 0.93E-06 0.34E-07
Total Energy = 53.655 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VECSAX,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 8
Numbers of high, medium and low quality bend parameters = 25 0 19
Numbers of high, medium and low quality torsion parameters = 0 0 41
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.446504312259D+02 -0.4465042E+02 0.63E-05 0.14E-06
Stretch = 0.696501751827D+00 0.6965017E+00 0.80E-07 0.11E-06
Bend = 0.493106118253D+01 0.4931063E+01 0.20E-05 0.40E-06
Proper Torsion = 0.122729173735D+02 0.1227292E+02 0.37E-06 0.30E-07
Out-of-Plane = 0.418278666708D-01 0.4182786E-01 0.17E-08 0.41E-07
Stretch-bend = -0.229958214201D+00 -0.2299581E+00 0.97E-07 0.42E-06
Electrostatic = -0.694705517620D+02 -0.6947055E+02 0.12E-05 0.18E-07
Van der Waals = 0.710777057572D+01 0.7107770E+01 0.61E-06 0.86E-07
Total Energy = -44.650 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[VEDTED,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #10 is doubly bonded to atom S #1
-- O #11 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 4 3
Numbers of high, medium and low quality bend parameters = 22 7 12
Numbers of high, medium and low quality torsion parameters = 12 5 34
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.201698855016D+03 -0.2016989E+03 0.25E-05 0.12E-07
Stretch = 0.403161198792D+00 0.4031613E+00 0.59E-07 0.15E-06
Bend = 0.898379415966D+01 0.8983796E+01 0.20E-05 0.22E-06
Proper Torsion = 0.112486309073D+02 0.1124863E+02 0.57E-06 0.51E-07
Out-of-Plane = -0.108020285184D+01 -0.1080203E+01 0.15E-06 0.14E-06
Stretch-bend = -0.212777580372D+00 -0.2127781E+00 0.54E-06 0.25E-05
Electrostatic = -0.233559574980D+03 -0.2335596E+03 0.47E-05 0.20E-07
Van der Waals = 0.125181141306D+02 0.1251811E+02 0.41E-07 0.32E-08
Total Energy = -201.699 kcal/mol
Read 23 atoms. Structure name, if any, appears on next line:
[VEHCOA,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 5 2
Numbers of high, medium and low quality bend parameters = 18 10 12
Numbers of high, medium and low quality torsion parameters = 2 0 51
Interactions examined: 116 of 116 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.267342679606D+02 0.2673427E+02 0.59E-05 0.22E-06
Stretch = 0.308480762165D+01 0.3084808E+01 0.25E-06 0.81E-07
Bend = 0.617292252491D+01 0.6172926E+01 0.34E-05 0.55E-06
Proper Torsion = 0.596511353010D-01 0.5965109E-01 0.44E-07 0.73E-06
Out-of-Plane = 0.630656051984D-08 0.6306561E-08 0.36E-15 0.57E-07
Stretch-bend = -0.289805133619D+01 -0.2898051E+01 0.74E-07 0.26E-07
Electrostatic = 0.157576615317D+02 0.1575766E+02 0.67E-06 0.42E-07
Van der Waals = 0.455727647685D+01 0.4557276E+01 0.23E-06 0.50E-07
Total Energy = 26.734 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[VEHZOX,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #5 is doubly bonded to atom S #2
-- O #6 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 2 2
Numbers of high, medium and low quality bend parameters = 33 1 17
Numbers of high, medium and low quality torsion parameters = 23 0 42
Interactions examined: 144 of 144 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.343213676959D+02 -0.3432137E+02 0.23E-05 0.68E-07
Stretch = 0.255074650182D+01 0.2550747E+01 0.42E-06 0.16E-06
Bend = 0.116045432343D+02 0.1160455E+02 0.14E-05 0.12E-06
Proper Torsion = 0.129424494719D-01 0.1293911E-01 0.33E-05 0.26E-03
Out-of-Plane = -0.252270141421D+00 -0.2522701E+00 0.91E-08 0.36E-07
Stretch-bend = -0.349979196315D+00 -0.3499789E+00 0.30E-06 0.86E-06
Electrostatic = -0.695838423430D+02 -0.6958384E+02 0.29E-05 0.42E-07
Van der Waals = 0.216964917992D+02 0.2169649E+02 0.56E-06 0.26E-07
Total Energy = -34.321 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[VEJWOW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 4
Numbers of high, medium and low quality bend parameters = 25 0 14
Numbers of high, medium and low quality torsion parameters = 11 0 33
Interactions examined: 107 of 107 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.539676871340D+02 0.5396769E+02 0.24E-05 0.44E-07
Stretch = 0.353501433336D+01 0.3535014E+01 0.18E-06 0.51E-07
Bend = 0.598078322188D+01 0.5980782E+01 0.12E-05 0.20E-06
Proper Torsion = 0.554607594452D+01 0.5546076E+01 0.60E-06 0.11E-06
Out-of-Plane = 0.176722498356D+00 0.1767225E+00 0.16E-08 0.91E-08
Stretch-bend = 0.418087624634D+00 0.4180869E+00 0.77E-06 0.18E-05
Electrostatic = 0.199232130422D+02 0.1992321E+02 0.92E-06 0.46E-07
Van der Waals = 0.183877904691D+02 0.1838779E+02 0.21E-06 0.11E-07
Total Energy = 53.968 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[VEKMON,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 3
Numbers of high, medium and low quality bend parameters = 32 0 10
Numbers of high, medium and low quality torsion parameters = 25 0 25
Interactions examined: 117 of 117 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.282345437412D+02 0.2823454E+02 0.28E-05 0.99E-07
Stretch = 0.243245414347D+01 0.2432454E+01 0.27E-06 0.11E-06
Bend = 0.110558020603D+02 0.1105580E+02 0.26E-05 0.23E-06
Proper Torsion = 0.298248403060D+01 0.2982484E+01 0.72E-07 0.24E-07
Out-of-Plane = -0.105535681905D+00 -0.1055357E+00 0.41E-08 0.39E-07
Stretch-bend = 0.368610096747D+00 0.3686098E+00 0.34E-06 0.92E-06
Electrostatic = -0.210765318123D+02 -0.2107653E+02 0.55E-06 0.26E-07
Van der Waals = 0.325772609043D+02 0.3257726E+02 0.18E-05 0.56E-07
Total Energy = 28.235 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[VENYUI,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 6
Numbers of high, medium and low quality bend parameters = 27 0 27
Numbers of high, medium and low quality torsion parameters = 0 0 96
Interactions examined: 177 of 177 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.295513100050D+02 0.2955132E+02 0.34E-05 0.11E-06
Stretch = 0.444282287188D+01 0.4442823E+01 0.61E-07 0.14E-07
Bend = 0.527030826214D+01 0.5270311E+01 0.31E-05 0.59E-06
Proper Torsion = 0.966794804620D+01 0.9667949E+01 0.68E-06 0.70E-07
Out-of-Plane = 0.526148166185D-09 0.5261482E-09 0.14E-16 0.27E-07
Stretch-bend = -0.279229832046D+01 -0.2792299E+01 0.35E-08 0.13E-08
Electrostatic = -0.812083440461D+01 -0.8120834E+01 0.10E-05 0.12E-06
Van der Waals = 0.210833635493D+02 0.2108336E+02 0.97E-06 0.46E-07
Total Energy = 29.551 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[VETWAS,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 8 5
Numbers of high, medium and low quality bend parameters = 14 4 20
Numbers of high, medium and low quality torsion parameters = 2 0 50
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.304171308919D+02 0.3041714E+02 0.63E-05 0.21E-06
Stretch = 0.960551310341D+00 0.9605513E+00 0.48E-07 0.50E-07
Bend = 0.123124618231D+02 0.1231247E+02 0.38E-05 0.31E-06
Proper Torsion = 0.970736986588D+01 0.9707371E+01 0.89E-06 0.92E-07
Out-of-Plane = 0.246729755729D+00 0.2467298E+00 0.21E-07 0.83E-07
Stretch-bend = 0.313385236567D+00 0.3133872E+00 0.19E-05 0.60E-05
Electrostatic = -0.620288955808D+01 -0.6202889E+01 0.12E-06 0.19E-07
Van der Waals = 0.130795224584D+02 0.1307952E+02 0.33E-06 0.25E-07
Total Energy = 30.417 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[VEVDIJ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #6 from 4 atoms ---
-- O #3 is doubly bonded to atom P #6
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 5 4
Numbers of high, medium and low quality bend parameters = 26 11 23
Numbers of high, medium and low quality torsion parameters = 20 8 71
Interactions examined: 190 of 190 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.605287011163D+02 0.6052870E+02 0.67E-06 0.11E-07
Stretch = 0.238267996887D+01 0.2382680E+01 0.27E-06 0.11E-06
Bend = 0.600605191561D+01 0.6006055E+01 0.30E-05 0.49E-06
Proper Torsion = 0.114583771824D+02 0.1145838E+02 0.30E-06 0.26E-07
Out-of-Plane = 0.498813158091D-06 0.4988132E-06 0.69E-14 0.14E-07
Stretch-bend = -0.179767014010D+00 -0.1797679E+00 0.88E-06 0.49E-05
Electrostatic = 0.221662297889D+02 0.2216623E+02 0.54E-06 0.24E-07
Van der Waals = 0.186951287757D+02 0.1869513E+02 0.62E-06 0.33E-07
Total Energy = 60.529 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[VEWZOM,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 4
Numbers of high, medium and low quality bend parameters = 40 0 16
Numbers of high, medium and low quality torsion parameters = 31 0 50
Interactions examined: 170 of 170 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.937966038756D+01 -0.9379664E+01 0.31E-05 0.33E-06
Stretch = 0.225929472160D+01 0.2259295E+01 0.21E-06 0.94E-07
Bend = 0.771365993432D+01 0.7713658E+01 0.21E-05 0.27E-06
Proper Torsion = -0.277912180746D+01 -0.2779122E+01 0.31E-06 0.11E-06
Out-of-Plane = 0.151674200551D-03 0.1516742E-03 0.44E-11 0.29E-07
Stretch-bend = 0.474472144885D+00 0.4744717E+00 0.46E-06 0.96E-06
Electrostatic = -0.442258214406D+02 -0.4422582E+02 0.28E-05 0.63E-07
Van der Waals = 0.271777043855D+02 0.2717770E+02 0.53E-06 0.19E-07
Total Energy = -9.380 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[VEXKOY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 1 2
Numbers of high, medium and low quality bend parameters = 28 0 8
Numbers of high, medium and low quality torsion parameters = 11 0 41
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.670638833190D+02 0.6706388E+02 0.24E-05 0.36E-07
Stretch = 0.253864690458D+01 0.2538647E+01 0.21E-06 0.81E-07
Bend = 0.177818175411D+01 0.1778184E+01 0.17E-05 0.96E-06
Proper Torsion = 0.238318187407D-07 0.0000000E+00 0.24E-07 2.0
Out-of-Plane = 0.460039177057D-08 0.4600392E-08 0.30E-15 0.64E-07
Stretch-bend = -0.274781084978D+00 -0.2747816E+00 0.56E-06 0.20E-05
Electrostatic = 0.382962746062D+02 0.3829628E+02 0.23E-05 0.61E-07
Van der Waals = 0.247255611106D+02 0.2472556E+02 0.19E-05 0.76E-07
Total Energy = 67.064 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[VEXMOA,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 0 1
Numbers of high, medium and low quality bend parameters = 33 0 6
Numbers of high, medium and low quality torsion parameters = 36 0 19
Interactions examined: 120 of 120 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.101952727601D+03 0.1019527E+03 0.70E-05 0.68E-07
Stretch = 0.308336589084D+01 0.3083366E+01 0.21E-06 0.69E-07
Bend = 0.399550940895D+01 0.3995512E+01 0.21E-05 0.53E-06
Proper Torsion = 0.104805692392D+02 0.1048057E+02 0.32E-05 0.31E-06
Out-of-Plane = 0.505515758980D-02 0.5055157E-02 0.12E-09 0.24E-07
Stretch-bend = 0.118107419752D+01 0.1181074E+01 0.18E-06 0.16E-06
Electrostatic = 0.500091883047D+02 0.5000919E+02 0.13E-05 0.26E-07
Van der Waals = 0.331979654023D+02 0.3319796E+02 0.17E-05 0.51E-07
Total Energy = 101.953 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[VEYBIK,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 8 0
Numbers of high, medium and low quality bend parameters = 18 20 7
Numbers of high, medium and low quality torsion parameters = 12 24 30
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.635948359455D+02 -0.6359484E+02 0.12E-05 0.20E-07
Stretch = 0.410372125323D+01 0.4103721E+01 0.59E-06 0.14E-06
Bend = 0.823661849309D+01 0.8236620E+01 0.15E-05 0.18E-06
Proper Torsion = -0.439610078943D+01 -0.4396101E+01 0.21E-06 0.47E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.592196031300D+01 -0.5921961E+01 0.52E-06 0.87E-07
Electrostatic = -0.686717553657D+02 -0.6867176E+02 0.24E-05 0.35E-07
Van der Waals = 0.305464077635D+01 0.3054641E+01 0.24E-06 0.80E-07
Total Energy = -63.595 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[VEYWAX,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 3
Numbers of high, medium and low quality bend parameters = 2 0 8
Numbers of high, medium and low quality torsion parameters = 0 0 10
Interactions examined: 29 of 29 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.730378632981D+02 0.7303786E+02 0.62E-05 0.85E-07
Stretch = 0.131959658098D+00 0.1319596E+00 0.26E-07 0.20E-06
Bend = 0.404598864180D+01 0.4045988E+01 0.10E-05 0.26E-06
Proper Torsion = 0.135752162181D+01 0.1357522E+01 0.88E-07 0.65E-07
Out-of-Plane = 0.213157837886D-01 0.2131578E-01 0.53E-09 0.25E-07
Stretch-bend = 0.226175957288D+00 0.2261754E+00 0.56E-06 0.25E-05
Electrostatic = 0.632116325550D+02 0.6321164E+02 0.78E-06 0.12E-07
Van der Waals = 0.404326908033D+01 0.4043269E+01 0.77E-07 0.19E-07
Total Energy = 73.038 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[VEZBUX,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #2 from 4 atoms ---
-- O #4 is doubly bonded to atom P #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 17 3 1
Numbers of high, medium and low quality bend parameters = 23 7 7
Numbers of high, medium and low quality torsion parameters = 23 8 22
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.622020216011D+02 0.6220201E+02 0.67E-05 0.11E-06
Stretch = 0.185507492485D+01 0.1855075E+01 0.42E-07 0.23E-07
Bend = 0.145076233639D+02 0.1450762E+02 0.64E-05 0.44E-06
Proper Torsion = 0.274166779469D+01 0.2741667E+01 0.10E-05 0.37E-06
Out-of-Plane = 0.371913699550D-02 0.3719137E-02 0.55E-10 0.15E-07
Stretch-bend = -0.675954162321D+00 -0.6759548E+00 0.60E-06 0.88E-06
Electrostatic = 0.317158610744D+02 0.3171586E+02 0.26E-05 0.82E-07
Van der Waals = 0.120540294686D+02 0.1205403E+02 0.39E-08 0.32E-09
Total Energy = 62.202 kcal/mol
Read 31 atoms. Structure name, if any, appears on next line:
[VICGAP,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 30 0 2
Numbers of high, medium and low quality bend parameters = 46 0 10
Numbers of high, medium and low quality torsion parameters = 55 0 28
Interactions examined: 171 of 171 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.533696035871D+01 0.5336955E+01 0.58E-05 0.11E-05
Stretch = 0.292236453068D+01 0.2922365E+01 0.18E-06 0.62E-07
Bend = 0.169527620474D+02 0.1695276E+02 0.33E-05 0.19E-06
Proper Torsion = 0.254501921665D+02 0.2545019E+02 0.67E-06 0.26E-07
Out-of-Plane = -0.392970278133D+01 -0.3929703E+01 0.22E-06 0.55E-07
Stretch-bend = -0.571673232073D+00 -0.5716720E+00 0.13E-05 0.22E-05
Electrostatic = -0.488963172524D+02 -0.4889632E+02 0.72E-06 0.15E-07
Van der Waals = 0.134093348799D+02 0.1340933E+02 0.70E-06 0.52E-07
Total Energy = 5.337 kcal/mol
Read 35 atoms. Structure name, if any, appears on next line:
[VICGET,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 33 1 3
Numbers of high, medium and low quality bend parameters = 48 0 15
Numbers of high, medium and low quality torsion parameters = 54 0 40
Interactions examined: 194 of 194 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.126164924418D+02 -0.1261649E+02 0.49E-05 0.39E-06
Stretch = 0.183140715179D+01 0.1831407E+01 0.20E-06 0.11E-06
Bend = 0.119147813137D+02 0.1191479E+02 0.41E-05 0.34E-06
Proper Torsion = 0.177032004758D+02 0.1770320E+02 0.30E-05 0.17E-06
Out-of-Plane = 0.568721408506D+00 0.5687214E+00 0.51E-08 0.90E-08
Stretch-bend = 0.638495055541D+00 0.6384964E+00 0.13E-05 0.21E-05
Electrostatic = -0.679088232611D+02 -0.6790882E+02 0.22E-05 0.32E-07
Van der Waals = 0.226357254141D+02 0.2263573E+02 0.39E-06 0.17E-07
Total Energy = -12.616 kcal/mol
Read 27 atoms. Structure name, if any, appears on next line:
[VICKIB,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 25 2 1
Numbers of high, medium and low quality bend parameters = 50 2 3
Numbers of high, medium and low quality torsion parameters = 78 1 13
Interactions examined: 175 of 175 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.402615425466D+02 0.4026155E+02 0.45E-05 0.11E-06
Stretch = 0.463858474441D+01 0.4638585E+01 0.13E-06 0.28E-07
Bend = 0.233091113752D+02 0.2330912E+02 0.88E-05 0.38E-06
Proper Torsion = 0.398449822609D+01 0.3984495E+01 0.33E-05 0.83E-06
Out-of-Plane = 0.115059749479D+00 0.1150597E+00 0.12E-08 0.10E-07
Stretch-bend = -0.114450676393D+01 -0.1144506E+01 0.43E-06 0.37E-06
Electrostatic = -0.118659097667D+02 -0.1186591E+02 0.11E-05 0.96E-07
Van der Waals = 0.212247049820D+02 0.2122470E+02 0.24E-06 0.11E-07
Total Energy = 40.262 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VICPOM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 4
Numbers of high, medium and low quality bend parameters = 30 0 15
Numbers of high, medium and low quality torsion parameters = 12 0 52
Interactions examined: 137 of 137 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.667599318923D+02 -0.6675993E+02 0.60E-05 0.91E-07
Stretch = 0.105542570493D+01 0.1055426E+01 0.30E-06 0.28E-06
Bend = 0.468782065195D+01 0.4687823E+01 0.22E-05 0.46E-06
Proper Torsion = 0.313176355712D+01 0.3131765E+01 0.85E-06 0.27E-06
Out-of-Plane = -0.790973536172D+00 -0.7909735E+00 0.52E-07 0.65E-07
Stretch-bend = -0.430853513272D+00 -0.4308547E+00 0.12E-05 0.27E-05
Electrostatic = -0.908572042398D+02 -0.9085721E+02 0.36E-05 0.40E-07
Van der Waals = 0.164440894830D+02 0.1644409E+02 0.41E-06 0.25E-07
Total Energy = -66.760 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[VIDKUO,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 20 0 1
Numbers of high, medium and low quality bend parameters = 34 0 6
Numbers of high, medium and low quality torsion parameters = 38 0 15
Interactions examined: 114 of 114 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.512937254842D+02 0.5129373E+02 0.24E-05 0.47E-07
Stretch = 0.983183827708D+00 0.9831839E+00 0.27E-07 0.27E-07
Bend = 0.347664316632D+01 0.3476645E+01 0.21E-05 0.59E-06
Proper Torsion = 0.741772878022D+01 0.7417729E+01 0.60E-06 0.81E-07
Out-of-Plane = 0.266359080901D-01 0.2663591E-01 0.14E-08 0.51E-07
Stretch-bend = -0.449919024452D-01 -0.4499153E-01 0.38E-06 0.84E-05
Electrostatic = 0.330614998517D+02 0.3306150E+02 0.70E-06 0.21E-07
Van der Waals = 0.637302585260D+01 0.6373026E+01 0.44E-06 0.68E-07
Total Energy = 51.294 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[VIFFEV,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
SUBRING 4 IS AROMATIC
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 4
Numbers of high, medium and low quality bend parameters = 32 0 14
Numbers of high, medium and low quality torsion parameters = 16 0 56
Interactions examined: 146 of 146 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.343537846128D+02 0.3435379E+02 0.19E-05 0.54E-07
Stretch = 0.355644857483D+01 0.3556448E+01 0.12E-06 0.32E-07
Bend = 0.624801235067D+01 0.6248016E+01 0.40E-05 0.64E-06
Proper Torsion = 0.189096160994D-06 0.0000000E+00 0.19E-06 2.0
Out-of-Plane = 0.380519369960D-07 0.3805194E-07 0.28E-15 0.74E-08
Stretch-bend = -0.138979700226D+01 -0.1389797E+01 0.33E-06 0.24E-06
Electrostatic = 0.281337198163D+01 0.2813372E+01 0.85E-07 0.30E-07
Van der Waals = 0.231257484808D+02 0.2312575E+02 0.80E-06 0.35E-07
Total Energy = 34.354 kcal/mol
Read 33 atoms. Structure name, if any, appears on next line:
[VIGPEG,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 32 0 2
Numbers of high, medium and low quality bend parameters = 51 0 9
Numbers of high, medium and low quality torsion parameters = 56 0 30
Interactions examined: 180 of 180 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.357485265549D+02 -0.3574853E+02 0.48E-05 0.13E-06
Stretch = 0.490703021545D+01 0.4907031E+01 0.11E-06 0.22E-07
Bend = 0.813873410713D+01 0.8138730E+01 0.41E-05 0.50E-06
Proper Torsion = 0.551035261707D+01 0.5510352E+01 0.48E-06 0.88E-07
Out-of-Plane = 0.247148293864D-02 0.2471483E-02 0.14E-09 0.57E-07
Stretch-bend = 0.111279941898D+01 0.1112800E+01 0.70E-06 0.63E-06
Electrostatic = -0.837849657328D+02 -0.8378497E+02 0.22E-06 0.26E-08
Van der Waals = 0.283650513364D+02 0.2836505E+02 0.67E-07 0.24E-08
Total Energy = -35.749 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[VIGTUA,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 3 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
SUBRING 1 has 6 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 5 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 24 0 2
Numbers of high, medium and low quality bend parameters = 38 0 12
Numbers of high, medium and low quality torsion parameters = 17 0 70
Interactions examined: 163 of 163 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.124754146481D+03 0.1247541E+03 0.11E-04 0.91E-07
Stretch = 0.449281985903D+01 0.4492820E+01 0.73E-07 0.16E-07
Bend = 0.430564243270D+02 0.4305642E+02 0.50E-05 0.12E-06
Proper Torsion = 0.490892046463D+01 0.4908921E+01 0.78E-06 0.16E-06
Out-of-Plane = 0.213767446589D-08 0.2137674E-08 0.21E-15 0.96E-07
Stretch-bend = -0.211325329623D+01 -0.2113253E+01 0.59E-07 0.28E-07
Electrostatic = 0.497482761087D+02 0.4974828E+02 0.35E-06 0.71E-08
Van der Waals = 0.246609590161D+02 0.2466096E+02 0.17E-05 0.68E-07
Total Energy = 124.754 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VIHHID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 2 2
Numbers of high, medium and low quality bend parameters = 34 2 9
Numbers of high, medium and low quality torsion parameters = 36 1 26
Interactions examined: 135 of 135 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.551648263098D+02 0.5516483E+02 0.87E-06 0.16E-07
Stretch = 0.237790958726D+01 0.2377910E+01 0.31E-06 0.13E-06
Bend = 0.754694181487D+01 0.7546944E+01 0.18E-05 0.25E-06
Proper Torsion = 0.131137024323D+01 0.1311370E+01 0.13E-06 0.99E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.849219291009D+00 0.8492174E+00 0.20E-05 0.23E-05
Electrostatic = 0.189146995499D+02 0.1891470E+02 0.45E-08 0.24E-09
Van der Waals = 0.241646858235D+02 0.2416468E+02 0.15E-05 0.63E-07
Total Energy = 55.165 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[VIKVIU,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 2 4
Numbers of high, medium and low quality bend parameters = 15 1 21
Numbers of high, medium and low quality torsion parameters = 1 0 55
Interactions examined: 113 of 113 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.263326152793D+01 0.2633256E+01 0.53E-05 0.20E-05
Stretch = 0.602991760126D+00 0.6029919E+00 0.18E-06 0.30E-06
Bend = 0.452478698637D+01 0.4524781E+01 0.58E-05 0.13E-05
Proper Torsion = 0.906834623489D+01 0.9068345E+01 0.12E-05 0.13E-06
Out-of-Plane = 0.182838031579D-01 0.1828380E-01 0.14E-09 0.78E-08
Stretch-bend = 0.422524516232D+00 0.4225250E+00 0.44E-06 0.10E-05
Electrostatic = -0.187696355873D+02 -0.1876964E+02 0.57E-06 0.30E-07
Van der Waals = 0.676596381443D+01 0.6765964E+01 0.22E-06 0.32E-07
Total Energy = 2.633 kcal/mol
Read 26 atoms. Structure name, if any, appears on next line:
[VIKYAP,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 26 3 1
Numbers of high, medium and low quality bend parameters = 50 3 13
Numbers of high, medium and low quality torsion parameters = 77 0 58
Interactions examined: 231 of 231 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.878654406064D+02 0.8786546E+02 0.74E-05 0.84E-07
Stretch = 0.712907932849D+01 0.7129079E+01 0.46E-06 0.65E-07
Bend = 0.413060535370D+02 0.4130607E+02 0.11E-04 0.27E-06
Proper Torsion = 0.119083849228D+02 0.1190838E+02 0.60E-06 0.50E-07
Out-of-Plane = 0.198031644396D-01 0.1980317E-01 0.87E-10 0.44E-08
Stretch-bend = -0.399092894701D+01 -0.3990930E+01 0.66E-06 0.16E-06
Electrostatic = 0.121567154094D+02 0.1215672E+02 0.16E-07 0.13E-08
Van der Waals = 0.193363331913D+02 0.1933633E+02 0.10E-05 0.54E-07
Total Energy = 87.865 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[VIMHII,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 4 0
Numbers of high, medium and low quality bend parameters = 0 6 0
Interactions examined: 10 of 10 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.159516201030D-06 0.1600628E-06 0.55E-09 0.34E-02
Stretch = 0.449654119013D-07 0.4496541E-07 0.95E-15 0.21E-07
Bend = 0.139244778617D-06 0.1398883E-06 0.64E-09 0.46E-02
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.246939894882D-07 -0.2479096E-07 0.97E-10 0.39E-02
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.000 kcal/mol
Read 24 atoms. Structure name, if any, appears on next line:
[VIPXAT,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 4
Numbers of high, medium and low quality bend parameters = 25 0 16
Numbers of high, medium and low quality torsion parameters = 22 0 32
Interactions examined: 120 of 120 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.162400243644D+03 -0.1624002E+03 0.56E-05 0.35E-07
Stretch = 0.744124016834D+00 0.7441240E+00 0.22E-07 0.29E-07
Bend = 0.952697651544D+01 0.9526975E+01 0.18E-05 0.19E-06
Proper Torsion = -0.322235040370D+01 -0.3222350E+01 0.45E-07 0.14E-07
Out-of-Plane = 0.141321015745D-08 0.1413210E-08 0.53E-16 0.37E-07
Stretch-bend = -0.115497148063D+00 -0.1154972E+00 0.46E-07 0.40E-06
Electrostatic = -0.193646711397D+03 -0.1936467E+03 0.13E-04 0.69E-07
Van der Waals = 0.243132147711D+02 0.2431321E+02 0.14E-05 0.59E-07
Total Energy = -162.400 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[VIRBON,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 28 2 0
Numbers of high, medium and low quality bend parameters = 47 0 11
Numbers of high, medium and low quality torsion parameters = 51 0 43
Interactions examined: 182 of 182 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.952356950512D+01 -0.9523576E+01 0.63E-05 0.66E-06
Stretch = 0.332856719367D+01 0.3328567E+01 0.73E-07 0.22E-07
Bend = 0.837315499904D+01 0.8373151E+01 0.42E-05 0.50E-06
Proper Torsion = 0.127016291043D+01 0.1270161E+01 0.21E-05 0.17E-05
Out-of-Plane = 0.102699041348D+00 0.1026990E+00 0.75E-08 0.73E-07
Stretch-bend = -0.186267201250D+01 -0.1862672E+01 0.52E-06 0.28E-06
Electrostatic = -0.326161559228D+02 -0.3261616E+02 0.16E-05 0.49E-07
Van der Waals = 0.118806742857D+02 0.1188067E+02 0.88E-06 0.74E-07
Total Energy = -9.524 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[VIWCOT,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 19 0 2
Numbers of high, medium and low quality bend parameters = 25 0 9
Numbers of high, medium and low quality torsion parameters = 26 0 21
Interactions examined: 102 of 102 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.165436102094D+02 0.1654361E+02 0.13E-05 0.80E-07
Stretch = 0.178704184378D+01 0.1787042E+01 0.59E-07 0.33E-07
Bend = 0.425558248034D+01 0.4255584E+01 0.13E-05 0.30E-06
Proper Torsion = 0.281350741293D+01 0.2813508E+01 0.94E-07 0.34E-07
Out-of-Plane = 0.799892068989D-02 0.7998919E-02 0.16E-08 0.20E-06
Stretch-bend = -0.347544112438D+00 -0.3475437E+00 0.43E-06 0.12E-05
Electrostatic = -0.828582903903D+01 -0.8285829E+01 0.45E-06 0.54E-07
Van der Waals = 0.163128527031D+02 0.1631285E+02 0.16E-06 0.96E-08
Total Energy = 16.544 kcal/mol
Read 16 atoms. Structure name, if any, appears on next line:
[VIXRID,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 14 0 3
Numbers of high, medium and low quality bend parameters = 18 0 9
Numbers of high, medium and low quality torsion parameters = 11 0 24
Interactions examined: 79 of 79 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.375793167765D+02 0.3757932E+02 0.22E-05 0.59E-07
Stretch = 0.242389635234D+00 0.2423896E+00 0.98E-09 0.41E-08
Bend = 0.111366179720D+02 0.1113662E+02 0.35E-05 0.31E-06
Proper Torsion = -0.751000003712D+00 -0.7509999E+00 0.76E-07 0.10E-06
Out-of-Plane = 0.731768507331D-08 0.7317686E-08 0.50E-15 0.68E-07
Stretch-bend = 0.418622923553D+00 0.4186221E+00 0.79E-06 0.19E-05
Electrostatic = 0.180647621587D+02 0.1806476E+02 0.20E-05 0.11E-06
Van der Waals = 0.846792408338D+01 0.8467924E+01 0.35E-07 0.41E-08
Total Energy = 37.579 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[VIXXOP,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 2 6
Numbers of high, medium and low quality bend parameters = 6 0 15
Numbers of high, medium and low quality torsion parameters = 0 0 26
Interactions examined: 59 of 59 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.524319377667D+02 0.5243194E+02 0.40E-06 0.77E-08
Stretch = 0.572582923053D-01 0.5725830E-01 0.45E-08 0.78E-07
Bend = 0.340718543703D+01 0.3407188E+01 0.23E-05 0.66E-06
Proper Torsion = 0.469668144289D+01 0.4696681E+01 0.42E-06 0.89E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.668204320488D-01 -0.6682067E-01 0.24E-06 0.36E-05
Electrostatic = 0.431134631784D+02 0.4311346E+02 0.12E-05 0.27E-07
Van der Waals = 0.122416984805D+01 0.1224170E+01 0.23E-08 0.19E-08
Total Energy = 52.432 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[VIYPAU,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 1 has 4 PI electrons
SUBRING 2 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 31 0 1
Numbers of high, medium and low quality bend parameters = 50 0 12
Numbers of high, medium and low quality torsion parameters = 56 0 33
Interactions examined: 183 of 183 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.814668226470D+02 0.8146682E+02 0.29E-05 0.35E-07
Stretch = 0.296766337385D+01 0.2967663E+01 0.80E-06 0.27E-06
Bend = 0.922871933318D+01 0.9228720E+01 0.38E-06 0.41E-07
Proper Torsion = 0.185845223513D+02 0.1858452E+02 0.20E-05 0.11E-06
Out-of-Plane = 0.477370941332D-02 0.4773709E-02 0.42E-09 0.88E-07
Stretch-bend = -0.124938065542D+01 -0.1249380E+01 0.31E-06 0.24E-06
Electrostatic = 0.424916593566D+02 0.4249166E+02 0.17E-05 0.40E-07
Van der Waals = 0.943886517812D+01 0.9438866E+01 0.48E-06 0.51E-07
Total Energy = 81.467 kcal/mol
Read 29 atoms. Structure name, if any, appears on next line:
[VOBLAZ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 29 0 2
Numbers of high, medium and low quality bend parameters = 43 0 12
Numbers of high, medium and low quality torsion parameters = 30 0 53
Interactions examined: 169 of 169 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.115140635683D+02 0.1151406E+02 0.26E-05 0.23E-06
Stretch = 0.278733138963D+01 0.2787332E+01 0.43E-06 0.15E-06
Bend = 0.536635222335D+01 0.5366349E+01 0.40E-05 0.74E-06
Proper Torsion = 0.288701793061D+01 0.2887018E+01 0.27E-06 0.95E-07
Out-of-Plane = -0.174458493664D+00 -0.1744585E+00 0.10E-07 0.58E-07
Stretch-bend = -0.151891507364D+00 -0.1518907E+00 0.78E-06 0.52E-05
Electrostatic = -0.259933716143D+02 -0.2599337E+02 0.16E-05 0.60E-07
Van der Waals = 0.267930836399D+02 0.2679308E+02 0.45E-06 0.17E-07
Total Energy = 11.514 kcal/mol
Read 21 atoms. Structure name, if any, appears on next line:
[VOBWOY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #3 is doubly bonded to atom S #2
-- O #4 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 6 0
Numbers of high, medium and low quality bend parameters = 24 13 2
Numbers of high, medium and low quality torsion parameters = 31 16 10
Interactions examined: 118 of 118 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.254031355935D+02 -0.2540314E+02 0.16E-05 0.64E-07
Stretch = 0.263295637370D+01 0.2632956E+01 0.35E-06 0.13E-06
Bend = 0.413735651538D+01 0.4137354E+01 0.31E-05 0.75E-06
Proper Torsion = -0.319945375946D+00 -0.3199455E+00 0.11E-06 0.34E-06
Out-of-Plane = 0.396950759201D-01 0.3969508E-01 0.72E-09 0.18E-07
Stretch-bend = 0.282756864352D+00 0.2827571E+00 0.27E-06 0.95E-06
Electrostatic = -0.514453726189D+02 -0.5144537E+02 0.29E-05 0.56E-07
Van der Waals = 0.192694175720D+02 0.1926942E+02 0.76E-06 0.40E-07
Total Energy = -25.403 kcal/mol
Read 25 atoms. Structure name, if any, appears on next line:
[VOFBOH,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 22 0 4
Numbers of high, medium and low quality bend parameters = 31 0 15
Numbers of high, medium and low quality torsion parameters = 26 0 45
Interactions examined: 143 of 143 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.785017736718D+01 0.7850183E+01 0.52E-05 0.66E-06
Stretch = 0.388673347923D+01 0.3886733E+01 0.19E-06 0.48E-07
Bend = 0.473971530280D+01 0.4739720E+01 0.50E-05 0.11E-05
Proper Torsion = 0.610836333872D+01 0.6108363E+01 0.19E-06 0.31E-07
Out-of-Plane = 0.884434931362D-01 0.8844349E-01 0.53E-08 0.59E-07
Stretch-bend = -0.860268360666D+00 -0.8602681E+00 0.24E-06 0.28E-06
Electrostatic = -0.272459375645D+02 -0.2724594E+02 0.22E-06 0.80E-08
Van der Waals = 0.211331276785D+02 0.2113313E+02 0.47E-06 0.22E-07
Total Energy = 7.850 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[VOFCAU,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 2 3
Numbers of high, medium and low quality bend parameters = 25 4 13
Numbers of high, medium and low quality torsion parameters = 20 0 43
Interactions examined: 128 of 128 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.223717206763D+02 0.2237172E+02 0.59E-06 0.26E-07
Stretch = 0.361047751808D+01 0.3610478E+01 0.41E-06 0.11E-06
Bend = 0.281169828433D+01 0.2811698E+01 0.80E-06 0.28E-06
Proper Torsion = 0.555991546611D+01 0.5559916E+01 0.76E-07 0.14E-07
Out-of-Plane = 0.340400223125D-02 0.3404003E-02 0.41E-09 0.12E-06
Stretch-bend = -0.938376151913D+00 -0.9383760E+00 0.14E-06 0.15E-06
Electrostatic = -0.846305383912D+01 -0.8463054E+01 0.14E-06 0.16E-07
Van der Waals = 0.197876553966D+02 0.1978765E+02 0.52E-06 0.26E-07
Total Energy = 22.372 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[VOJGEG,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 2 0
Numbers of high, medium and low quality bend parameters = 8 2 1
Numbers of high, medium and low quality torsion parameters = 4 4 2
Interactions examined: 29 of 29 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.184080135487D+02 -0.1840801E+02 0.75E-06 0.41E-07
Stretch = 0.327210550819D+00 0.3272105E+00 0.53E-08 0.16E-07
Bend = 0.231949781626D+01 0.2319497E+01 0.47E-06 0.20E-06
Proper Torsion = 0.713531341531D+00 0.7135312E+00 0.15E-06 0.20E-06
Out-of-Plane = 0.147618956221D-08 0.1476190E-08 0.53E-16 0.36E-07
Stretch-bend = -0.517773975547D+00 -0.5177744E+00 0.37E-06 0.71E-06
Electrostatic = -0.219070451329D+02 -0.2190705E+02 0.23E-06 0.11E-07
Van der Waals = 0.656565849629D+00 0.6565658E+00 0.46E-08 0.70E-08
Total Energy = -18.408 kcal/mol
Read 20 atoms. Structure name, if any, appears on next line:
[VOJJIN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 4 3
Numbers of high, medium and low quality bend parameters = 15 7 11
Numbers of high, medium and low quality torsion parameters = 14 4 25
Interactions examined: 96 of 96 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.899561917310D+01 -0.8995624E+01 0.35E-05 0.38E-06
Stretch = 0.178109049762D+01 0.1781090E+01 0.35E-09 0.20E-09
Bend = 0.565221831350D+01 0.5652215E+01 0.33E-05 0.59E-06
Proper Torsion = 0.444934078848D+01 0.4449340E+01 0.92E-06 0.21E-06
Out-of-Plane = 0.521179337736D+00 0.5211794E+00 0.40E-07 0.77E-07
Stretch-bend = -0.185605598145D+00 -0.1856053E+00 0.25E-06 0.14E-05
Electrostatic = -0.404179251193D+02 -0.4041792E+02 0.21E-05 0.53E-07
Van der Waals = 0.192040826070D+02 0.1920408E+02 0.12E-06 0.61E-08
Total Energy = -8.996 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[VUWXUG,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 0 2
Numbers of high, medium and low quality bend parameters = 6 0 6
Numbers of high, medium and low quality torsion parameters = 3 0 9
Interactions examined: 33 of 33 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.201698069569D+03 0.2016981E+03 0.10E-04 0.52E-07
Stretch = 0.347467187437D+01 0.3474672E+01 0.51E-06 0.15E-06
Bend = 0.459046763382D+01 0.4590466E+01 0.16E-05 0.35E-06
Proper Torsion = 0.269213639447D+01 0.2692134E+01 0.25E-05 0.93E-06
Out-of-Plane = -0.151817691306D+01 -0.1518177E+01 0.12E-06 0.79E-07
Stretch-bend = 0.925954173260D+00 0.9259542E+00 0.49E-07 0.53E-07
Electrostatic = 0.185342348823D+03 0.1853424E+03 0.26E-05 0.14E-07
Van der Waals = 0.619066758287D+01 0.6190668E+01 0.46E-07 0.75E-08
Total Energy = 201.698 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[VUXGOK,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 21 0 2
Numbers of high, medium and low quality bend parameters = 28 0 9
Numbers of high, medium and low quality torsion parameters = 12 0 38
Interactions examined: 110 of 110 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.407054929565D+02 0.4070549E+02 0.28E-05 0.70E-07
Stretch = 0.188183774806D+01 0.1881838E+01 0.97E-07 0.51E-07
Bend = 0.292373112555D+01 0.2923732E+01 0.68E-06 0.23E-06
Proper Torsion = 0.116568763339D+01 0.1165687E+01 0.55E-06 0.47E-06
Out-of-Plane = -0.166765093340D+00 -0.1667651E+00 0.15E-07 0.92E-07
Stretch-bend = -0.635836641903D+00 -0.6358374E+00 0.73E-06 0.12E-05
Electrostatic = 0.198767310725D+02 0.1987673E+02 0.80E-06 0.40E-07
Van der Waals = 0.156601071122D+02 0.1566011E+02 0.45E-06 0.29E-07
Total Energy = 40.705 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[VUXPUZ,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #2 is doubly bonded to atom S #1
-- O #3 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 6 1
Numbers of high, medium and low quality bend parameters = 21 11 6
Numbers of high, medium and low quality torsion parameters = 8 12 34
Interactions examined: 115 of 115 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.502207353191D+02 -0.5022073E+02 0.55E-05 0.11E-06
Stretch = 0.173731866763D+01 0.1737319E+01 0.87E-07 0.50E-07
Bend = 0.606756551025D+01 0.6067568E+01 0.23E-05 0.38E-06
Proper Torsion = -0.191251287450D+01 -0.1912511E+01 0.16E-05 0.86E-06
Out-of-Plane = 0.161362897355D-01 0.1613629E-01 0.30E-08 0.18E-06
Stretch-bend = -0.980214056801D-01 -0.9802129E-01 0.11E-06 0.12E-05
Electrostatic = -0.692435247638D+02 -0.6924352E+02 0.21E-05 0.31E-07
Van der Waals = 0.132123032572D+02 0.1321230E+02 0.96E-07 0.72E-08
Total Energy = -50.221 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[VUXREL,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 18 0 5
Numbers of high, medium and low quality bend parameters = 21 0 17
Numbers of high, medium and low quality torsion parameters = 15 0 35
Interactions examined: 111 of 111 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.436875548070D+01 -0.4368757E+01 0.18E-05 0.40E-06
Stretch = 0.131921049480D+01 0.1319211E+01 0.35E-07 0.26E-07
Bend = 0.567690928971D+01 0.5676907E+01 0.22E-05 0.39E-06
Proper Torsion = -0.215467218173D+01 -0.2154672E+01 0.20E-06 0.94E-07
Out-of-Plane = 0.737694329585D-07 0.7376944E-07 0.92E-14 0.12E-06
Stretch-bend = -0.236125528100D+00 -0.2361255E+00 0.14E-07 0.60E-07
Electrostatic = -0.151987122792D+02 -0.1519871E+02 0.88E-06 0.58E-07
Van der Waals = 0.622463465008D+01 0.6224635E+01 0.48E-06 0.77E-07
Total Energy = -4.369 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[ZZZIZA01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 2 2
Numbers of high, medium and low quality bend parameters = 14 0 6
Numbers of high, medium and low quality torsion parameters = 16 0 8
Interactions examined: 58 of 58 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.354293586669D+02 0.3542936E+02 0.30E-05 0.86E-07
Stretch = 0.115265991848D+01 0.1152660E+01 0.25E-07 0.22E-07
Bend = 0.134014476675D+01 0.1340144E+01 0.49E-06 0.37E-06
Proper Torsion = 0.684908618709D-08 0.0000000E+00 0.68E-08 2.0
Out-of-Plane = 0.215995699994D-08 0.2159957E-08 0.10E-15 0.47E-07
Stretch-bend = 0.253446434282D+00 0.2534463E+00 0.15E-06 0.60E-06
Electrostatic = 0.181072728801D+02 0.1810727E+02 0.22E-06 0.12E-07
Van der Waals = 0.145758346583D+02 0.1457584E+02 0.57E-06 0.39E-07
Total Energy = 35.429 kcal/mol
Read 30 atoms. Structure name, if any, appears on next line:
[ZZZMVU10,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #5 is doubly bonded to atom S #1
-- O #6 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
--- There are 6 bonds to atom S #4 from 4 atoms ---
-- O #7 is doubly bonded to atom S #4
-- O #8 is doubly bonded to atom S #4
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 23 6 2
Numbers of high, medium and low quality bend parameters = 32 10 8
Numbers of high, medium and low quality torsion parameters = 40 16 11
Interactions examined: 148 of 148 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.660538310121D+02 0.6605383E+02 0.20E-05 0.30E-07
Stretch = 0.244060931296D+01 0.2440609E+01 0.33E-06 0.14E-06
Bend = 0.459535351431D+01 0.4595352E+01 0.13E-05 0.29E-06
Proper Torsion = -0.176662673061D+02 -0.1766626E+02 0.37E-05 0.21E-06
Out-of-Plane = 0.148603649203D-01 0.1486037E-01 0.25E-08 0.17E-06
Stretch-bend = 0.609448531281D+00 0.6094489E+00 0.32E-06 0.52E-06
Electrostatic = 0.471307040574D+02 0.4713071E+02 0.11E-05 0.23E-07
Van der Waals = 0.289291225374D+02 0.2892912E+02 0.39E-06 0.13E-07
Total Energy = 66.054 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[ZZZVCQ01,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 11 0 1
Numbers of high, medium and low quality bend parameters = 19 0 2
Numbers of high, medium and low quality torsion parameters = 20 0 9
Interactions examined: 62 of 62 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.240707912875D+02 -0.2407079E+02 0.20E-05 0.81E-07
Stretch = 0.171607987782D+00 0.1716080E+00 0.13E-07 0.77E-07
Bend = 0.218200873037D+01 0.2182009E+01 0.13E-07 0.59E-08
Proper Torsion = 0.135075077642D+01 0.1350751E+01 0.21E-06 0.16E-06
Out-of-Plane = 0.102759627193D-07 0.1027596E-07 0.42E-15 0.40E-07
Stretch-bend = -0.592768552090D-01 -0.5927761E-01 0.75E-06 0.13E-04
Electrostatic = -0.303866893911D+02 -0.3038669E+02 0.12E-05 0.38E-07
Van der Waals = 0.267080745401D+01 0.2670808E+01 0.92E-07 0.35E-07
Total Energy = -24.071 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[AR14A,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 11 0 0
Numbers of high, medium and low quality torsion parameters = 1 0 11
Interactions examined: 31 of 31 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.570457071920D+01 0.5704570E+01 0.90E-06 0.16E-06
Stretch = 0.190206114351D-01 0.1902061E-01 0.15E-10 0.78E-09
Bend = 0.984935935169D+00 0.9849347E+00 0.12E-05 0.13E-05
Proper Torsion = -0.466293670343D-14 0.0000000E+00 0.47E-14 2.0
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.141213802226D-01 -0.1412145E-01 0.67E-07 0.47E-05
Electrostatic = 0.454176120986D+01 0.4541761E+01 0.19E-06 0.41E-07
Van der Waals = 0.172974342960D+00 0.1729743E+00 0.51E-08 0.30E-07
Total Energy = 5.705 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[CA04A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 7 0 0
Numbers of high, medium and low quality torsion parameters = 6 0 0
Interactions examined: 19 of 19 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.212883905411D+02 0.2128839E+02 0.57E-06 0.27E-07
Stretch = 0.636718515774D+00 0.6367185E+00 0.42E-08 0.66E-08
Bend = 0.424385523138D+01 0.4243856E+01 0.12E-05 0.28E-06
Proper Torsion = 0.378999971686D+00 0.3790001E+00 0.96E-07 0.25E-06
Out-of-Plane = 0.116184088308D-10 0.1161841E-10 0.34E-18 0.29E-07
Stretch-bend = -0.421858482724D+00 -0.4218582E+00 0.32E-06 0.76E-06
Electrostatic = 0.156912573869D+02 0.1569126E+02 0.90E-07 0.57E-08
Van der Waals = 0.759417918127D+00 0.7594179E+00 0.86E-07 0.11E-06
Total Energy = 21.288 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[CE05A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 10 0 0
Numbers of high, medium and low quality torsion parameters = 8 0 0
Interactions examined: 26 of 26 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.156714247514D+02 0.1567143E+02 0.11E-06 0.73E-08
Stretch = 0.233238332070D+00 0.2332383E+00 0.74E-08 0.32E-07
Bend = 0.487964536036D+01 0.4879646E+01 0.46E-06 0.95E-07
Proper Torsion = 0.176000001823D+01 0.1760000E+01 0.28E-07 0.16E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.479496506996D-01 0.4794924E-01 0.41E-06 0.87E-05
Electrostatic = 0.414263817044D+01 0.4142638E+01 0.36E-07 0.87E-08
Van der Waals = 0.460795321956D+01 0.4607953E+01 0.62E-06 0.14E-06
Total Energy = 15.671 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[CO01A,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 6 of 6 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.541614495315D-01 0.5416115E-01 0.30E-06 0.55E-05
Stretch = 0.672495279679D-02 0.6724953E-02 0.77E-10 0.11E-07
Bend = 0.608745284130D-01 0.6087415E-01 0.38E-06 0.62E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.479517058571D-11 0.4795171E-11 0.19E-18 0.39E-07
Stretch-bend = -0.134380316831D-01 -0.1343795E-01 0.85E-07 0.64E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.054 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[CO08A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 0
Numbers of high, medium and low quality bend parameters = 15 0 0
Numbers of high, medium and low quality torsion parameters = 16 0 0
Interactions examined: 41 of 41 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.223175373803D+02 0.2231754E+02 0.20E-05 0.89E-07
Stretch = 0.361896903096D+00 0.3618970E+00 0.29E-07 0.80E-07
Bend = 0.150301940505D+01 0.1503018E+01 0.91E-06 0.60E-06
Proper Torsion = -0.380437159143D+01 -0.3804372E+01 0.24E-06 0.64E-07
Out-of-Plane = 0.424191272984D-01 0.4241913E-01 0.82E-09 0.19E-07
Stretch-bend = -0.393219211468D-01 -0.3932212E-01 0.19E-06 0.49E-05
Electrostatic = 0.213196726792D+02 0.2131967E+02 0.10E-05 0.49E-07
Van der Waals = 0.293422277823D+01 0.2934223E+01 0.16E-06 0.54E-07
Total Energy = 22.318 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[HL08A,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 0
Numbers of high, medium and low quality bend parameters = 24 0 0
Numbers of high, medium and low quality torsion parameters = 36 0 0
Interactions examined: 72 of 72 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.972663816548D+01 0.9726639E+01 0.63E-06 0.65E-07
Stretch = 0.626411445523D+00 0.6264116E+00 0.52E-07 0.83E-07
Bend = 0.192869665308D+01 0.1928698E+01 0.11E-05 0.55E-06
Proper Torsion = 0.492177631165D+01 0.4921776E+01 0.17E-07 0.34E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.657034151473D+00 -0.6570343E+00 0.67E-07 0.10E-06
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.290678790671D+01 0.2906788E+01 0.34E-07 0.12E-07
Total Energy = 9.727 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[IM02A,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 7 0 0
Numbers of high, medium and low quality bend parameters = 10 0 0
Numbers of high, medium and low quality torsion parameters = 5 0 0
Interactions examined: 22 of 22 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.742929553547D+01 0.7429294E+01 0.14E-05 0.19E-06
Stretch = 0.434692010488D-01 0.4346921E-01 0.44E-08 0.10E-06
Bend = 0.193922635411D+01 0.1939225E+01 0.10E-05 0.54E-06
Proper Torsion = 0.335400349145D+00 0.3354003E+00 0.62E-08 0.18E-07
Out-of-Plane = 0.479473384289D-12 0.4794734E-12 0.10E-19 0.21E-07
Stretch-bend = -0.132502755010D+00 -0.1325031E+00 0.38E-06 0.29E-05
Electrostatic = 0.249523174265D+01 0.2495232E+01 0.12E-06 0.50E-07
Van der Waals = 0.274847064352D+01 0.2748471E+01 0.99E-07 0.36E-07
Total Energy = 7.429 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[NC10A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 0
Numbers of high, medium and low quality bend parameters = 12 0 0
Numbers of high, medium and low quality torsion parameters = 10 0 0
Interactions examined: 30 of 30 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.982297154781D+01 0.9822971E+01 0.20E-06 0.21E-07
Stretch = 0.522497025327D-01 0.5224970E-01 0.27E-08 0.52E-07
Bend = 0.148377494703D+01 0.1483775E+01 0.31E-06 0.21E-06
Proper Torsion = -0.944879853175D+00 -0.9448799E+00 0.36E-07 0.38E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.706601618996D-02 0.7065864E-02 0.15E-06 0.22E-04
Electrostatic = 0.788069206136D+01 0.7880692E+01 0.56E-07 0.71E-08
Van der Waals = 0.134406867388D+01 0.1344069E+01 0.27E-07 0.20E-07
Total Energy = 9.823 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[NC13A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 0 0
Numbers of high, medium and low quality bend parameters = 6 0 0
Numbers of high, medium and low quality torsion parameters = 4 0 0
Interactions examined: 15 of 15 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.989880050372D+01 0.9898802E+01 0.13E-05 0.13E-06
Stretch = 0.161534291543D-02 0.1615343E-02 0.15E-11 0.92E-09
Bend = 0.962351284440D+00 0.9623525E+00 0.11E-05 0.12E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.891218949046D-02 -0.8912089E-02 0.10E-06 0.11E-04
Electrostatic = 0.890293725226D+01 0.8902937E+01 0.32E-06 0.36E-07
Van der Waals = 0.408088136015D-01 0.4080881E-01 0.55E-08 0.14E-06
Total Energy = 9.899 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[NH10A,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 6 of 6 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.915162634398D-08 0.9147245E-08 0.44E-11 0.48E-03
Stretch = 0.909228440283D-08 0.9092284E-08 0.14E-15 0.16E-07
Bend = 0.492698755762D-10 0.4746361E-10 0.18E-11 0.37E-01
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.100720655695D-10 0.7498002E-11 0.26E-11 0.29
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.000 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[NH20A,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 0
Numbers of high, medium and low quality bend parameters = 24 0 0
Numbers of high, medium and low quality torsion parameters = 27 0 0
Interactions examined: 64 of 64 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.364240766001D+01 0.3642408E+01 0.43E-08 0.12E-08
Stretch = 0.289128979953D+00 0.2891290E+00 0.39E-07 0.13E-06
Bend = 0.182360668227D+01 0.1823606E+01 0.43E-06 0.24E-06
Proper Torsion = -0.358376624342D+01 -0.3583766E+01 0.26E-06 0.73E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.198182755283D+00 0.1981829E+00 0.96E-07 0.48E-06
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.491525548593D+01 0.4915256E+01 0.61E-07 0.12E-07
Total Energy = 3.642 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[NH22A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 0
Numbers of high, medium and low quality bend parameters = 18 0 0
Numbers of high, medium and low quality torsion parameters = 18 0 0
Interactions examined: 46 of 46 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.124400127684D+01 -0.1244001E+01 0.13E-06 0.10E-06
Stretch = 0.646675698504D-01 0.6466756E-01 0.97E-08 0.15E-06
Bend = 0.786710030117D+00 0.7867099E+00 0.13E-06 0.16E-06
Proper Torsion = -0.406881417190D+01 -0.4068814E+01 0.37E-06 0.91E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.625822139080D-01 0.6258227E-01 0.55E-07 0.89E-06
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.191085308118D+01 0.1910853E+01 0.53E-07 0.28E-07
Total Energy = -1.244 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[NH23A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 10 0 0
Numbers of high, medium and low quality bend parameters = 16 0 0
Numbers of high, medium and low quality torsion parameters = 17 0 0
Interactions examined: 43 of 43 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.172351220303D+02 0.1723512E+02 0.65E-06 0.38E-07
Stretch = 0.175626788095D+00 0.1756268E+00 0.35E-08 0.20E-07
Bend = 0.800880446355D+00 0.8008810E+00 0.52E-06 0.65E-06
Proper Torsion = -0.889324451092D+01 -0.8893244E+01 0.72E-06 0.81E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.672654650288D-01 0.6726538E-01 0.89E-07 0.13E-05
Electrostatic = 0.228922519801D+02 0.2289225E+02 0.12E-07 0.51E-09
Van der Waals = 0.219234186164D+01 0.2192342E+01 0.57E-07 0.26E-07
Total Energy = 17.235 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[OH10A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 7 0 0
Numbers of high, medium and low quality torsion parameters = 6 0 0
Interactions examined: 19 of 19 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.151461536476D+01 0.1514615E+01 0.31E-06 0.20E-06
Stretch = 0.317250131755D-01 0.3172501E-01 0.51E-08 0.16E-06
Bend = 0.627979221093D+00 0.6279787E+00 0.48E-06 0.76E-06
Proper Torsion = 0.672000014478D+00 0.6720001E+00 0.24E-07 0.35E-07
Out-of-Plane = 0.198450458010D-12 0.1984505E-12 0.10E-19 0.52E-07
Stretch-bend = -0.856268810710D-01 -0.8562672E-01 0.16E-06 0.19E-05
Electrostatic = -0.254514098524D+00 -0.2545141E+00 0.36E-09 0.14E-08
Van der Waals = 0.523052095608D+00 0.5230521E+00 0.59E-07 0.11E-06
Total Energy = 1.515 kcal/mol
Read 3 atoms. Structure name, if any, appears on next line:
[SR01A,3,3,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.218526292423D-08 0.2184380E-08 0.88E-12 0.40E-03
Stretch = 0.217702557732D-08 0.2177026E-08 0.94E-16 0.43E-07
Bend = 0.133183443080D-10 0.1201061E-10 0.13E-11 0.10
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.508099739521D-11 -0.4655789E-11 0.43E-12 0.87E-01
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.000 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[SR05A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 8 0 0
Numbers of high, medium and low quality torsion parameters = 4 0 0
Interactions examined: 18 of 18 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.328925571319D+01 -0.3289255E+01 0.57E-06 0.17E-06
Stretch = 0.750518670389D-02 0.7505186E-02 0.13E-08 0.17E-06
Bend = 0.115229912381D+00 0.1152298E+00 0.97E-07 0.84E-06
Proper Torsion = -0.680130904009D+01 -0.6801309E+01 0.41E-06 0.60E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.823480603070D-02 0.8234796E-02 0.99E-08 0.12E-05
Electrostatic = 0.296905833431D+01 0.2969058E+01 0.59E-07 0.20E-07
Van der Waals = 0.412025087475D+00 0.4120251E+00 0.66E-08 0.16E-07
Total Energy = -3.289 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[SR07A,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 0
Numbers of high, medium and low quality bend parameters = 19 0 0
Numbers of high, medium and low quality torsion parameters = 26 0 0
Interactions examined: 58 of 58 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.129116525090D+02 0.1291165E+02 0.90E-06 0.70E-07
Stretch = 0.120492262418D+01 0.1204923E+01 0.52E-07 0.43E-07
Bend = 0.110387787860D+00 0.1103878E+00 0.22E-07 0.20E-06
Proper Torsion = 0.692432044719D+00 0.6924317E+00 0.30E-06 0.43E-06
Out-of-Plane = 0.101462294563D-02 0.1014623E-02 0.20E-09 0.20E-06
Stretch-bend = -0.162446038948D+00 -0.1624461E+00 0.28E-07 0.17E-06
Electrostatic = -0.226609047238D+01 -0.2266090E+01 0.79E-07 0.35E-07
Van der Waals = 0.133314319406D+02 0.1333143E+02 0.55E-06 0.41E-07
Total Energy = 12.912 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[AN05A,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 1 0
Numbers of high, medium and low quality bend parameters = 3 3 0
Interactions examined: 10 of 10 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.528438751797D+01 0.5284390E+01 0.25E-05 0.46E-06
Stretch = 0.275884451168D+00 0.2758844E+00 0.17E-08 0.61E-08
Bend = 0.555207287617D+01 0.5552076E+01 0.30E-05 0.54E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.543569809366D+00 -0.5435703E+00 0.47E-06 0.87E-06
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 5.284 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[AN06A,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 1 0
Numbers of high, medium and low quality bend parameters = 3 3 0
Interactions examined: 10 of 10 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.682724199308D+00 0.6827238E+00 0.44E-06 0.64E-06
Stretch = 0.141096809041D+00 0.1410968E+00 0.85E-08 0.60E-07
Bend = 0.817132171325D+00 0.8171317E+00 0.47E-06 0.58E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.275504781058D+00 -0.2755047E+00 0.43E-07 0.16E-06
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.683 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[AN08A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 1 0
Numbers of high, medium and low quality bend parameters = 4 2 0
Numbers of high, medium and low quality torsion parameters = 2 0 2
Interactions examined: 15 of 15 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.145241413175D+02 -0.1452414E+02 0.58E-08 0.40E-09
Stretch = 0.140153190933D+00 0.1401532E+00 0.64E-08 0.46E-07
Bend = 0.140638145577D+01 0.1406380E+01 0.13E-05 0.91E-06
Proper Torsion = 0.266453525910D-14 0.0000000E+00 0.27E-14 2.0
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.302048087037D+00 -0.3020476E+00 0.45E-06 0.15E-05
Electrostatic = -0.169064456460D+02 -0.1690645E+02 0.81E-06 0.48E-07
Van der Waals = 0.113781776888D+01 0.1137818E+01 0.28E-07 0.25E-07
Total Energy = -14.524 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[AN11A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 1 5 0
Numbers of high, medium and low quality bend parameters = 0 7 0
Numbers of high, medium and low quality torsion parameters = 0 0 7
Interactions examined: 20 of 20 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.570233081103D+01 -0.5702331E+01 0.26E-06 0.45E-07
Stretch = 0.475410351938D-02 0.4754104E-02 0.20E-09 0.42E-07
Bend = 0.302273724161D-01 0.3022727E-01 0.11E-06 0.36E-05
Proper Torsion = 0.137426068783D-10 0.0000000E+00 0.14E-10 2.0
Out-of-Plane = 0.123477362843D-10 0.1234774E-10 0.60E-18 0.49E-07
Stretch-bend = 0.339177973082D-02 0.3391775E-02 0.49E-08 0.14E-05
Electrostatic = -0.580941209729D+01 -0.5809412E+01 0.95E-07 0.16E-07
Van der Waals = 0.687080305692D-01 0.6870803E-01 0.57E-08 0.82E-07
Total Energy = -5.702 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[AN12A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 2 0
Numbers of high, medium and low quality bend parameters = 4 3 0
Numbers of high, medium and low quality torsion parameters = 2 4 0
Interactions examined: 19 of 19 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.150804942182D+02 -0.1508049E+02 0.29E-06 0.19E-07
Stretch = 0.101879877136D+00 0.1018799E+00 0.48E-08 0.47E-07
Bend = 0.233632924003D+01 0.2336328E+01 0.97E-06 0.42E-06
Proper Torsion = -0.217799998267D+01 -0.2178000E+01 0.94E-08 0.43E-08
Out-of-Plane = 0.216487599258D-12 0.2164876E-12 0.18E-19 0.85E-07
Stretch-bend = -0.194184525906D+00 -0.1941845E+00 0.29E-07 0.15E-06
Electrostatic = -0.161451339045D+02 -0.1614513E+02 0.68E-07 0.42E-08
Van der Waals = 0.998615077677D+00 0.9986151E+00 0.51E-07 0.51E-07
Total Energy = -15.080 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[HL11A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 1 0
Numbers of high, medium and low quality bend parameters = 15 3 0
Numbers of high, medium and low quality torsion parameters = 0 0 24
Interactions examined: 51 of 51 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.468132061511D+01 0.4681322E+01 0.53E-06 0.11E-06
Stretch = 0.445042411489D-01 0.4450424E-01 0.47E-08 0.11E-06
Bend = 0.477940956903D+00 0.4779406E+00 0.40E-06 0.83E-06
Proper Torsion = 0.490912253569D+01 0.4909123E+01 0.89E-06 0.18E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.528580738107D-01 -0.5285794E-01 0.13E-06 0.25E-05
Electrostatic = -0.682736699858D+00 -0.6827367E+00 0.65E-07 0.95E-07
Van der Waals = -0.146523449713D-01 -0.1465234E-01 0.24E-08 0.17E-06
Total Energy = 4.681 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[HL13A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 1 0
Numbers of high, medium and low quality bend parameters = 4 2 0
Numbers of high, medium and low quality torsion parameters = 2 0 2
Interactions examined: 15 of 15 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.886597122633D+00 0.8865974E+00 0.21E-06 0.24E-06
Stretch = 0.213200373582D-01 0.2132004E-01 0.20E-08 0.96E-07
Bend = 0.740158757852D+00 0.7401593E+00 0.46E-06 0.62E-06
Proper Torsion = 0.254942733591D-10 0.0000000E+00 0.25E-10 2.0
Out-of-Plane = 0.379273082394D-11 0.3792731E-11 0.37E-18 0.98E-07
Stretch-bend = -0.444921761594D-01 -0.4449239E-01 0.21E-06 0.47E-05
Electrostatic = 0.164177506221D+00 0.1641775E+00 0.14E-07 0.85E-07
Van der Waals = 0.543299733211D-02 0.5432997E-02 0.32E-10 0.60E-08
Total Energy = 0.887 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[NO03A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 2 0
Numbers of high, medium and low quality bend parameters = 3 4 0
Numbers of high, medium and low quality torsion parameters = 0 3 0
Interactions examined: 15 of 15 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.174929448705D+00 -0.1749293E+00 0.19E-06 0.11E-05
Stretch = 0.186149065334D-02 0.1861491E-02 0.51E-11 0.28E-08
Bend = 0.428468917557D+00 0.4284691E+00 0.20E-06 0.48E-06
Proper Torsion = -0.161972784665D+01 -0.1619728E+01 0.33E-08 0.20E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.655576342295D-02 -0.6555890E-02 0.13E-06 0.19E-04
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.102102375315D+01 0.1021024E+01 0.28E-08 0.28E-08
Total Energy = -0.175 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[NX02A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 0
Numbers of high, medium and low quality bend parameters = 13 2 1
Numbers of high, medium and low quality torsion parameters = 6 6 0
Interactions examined: 38 of 38 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.189612831796D+01 0.1896129E+01 0.12E-05 0.62E-06
Stretch = 0.784120074618D-03 0.7841200E-03 0.76E-10 0.97E-07
Bend = 0.135345400545D+01 0.1353455E+01 0.13E-05 0.96E-06
Proper Torsion = 0.152132820722D+01 0.1521328E+01 0.12E-06 0.81E-07
Out-of-Plane = 0.145774335107D-10 0.1457743E-10 0.50E-18 0.34E-07
Stretch-bend = -0.975204917960D-02 -0.9752295E-02 0.25E-06 0.25E-04
Electrostatic = -0.321810392870D+01 -0.3218104E+01 0.43E-07 0.13E-07
Van der Waals = 0.224841796307D+01 0.2248418E+01 0.11E-06 0.48E-07
Total Energy = 1.896 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[OC02A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 0
Numbers of high, medium and low quality bend parameters = 13 3 0
Numbers of high, medium and low quality torsion parameters = 6 8 0
Interactions examined: 40 of 40 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.142822371830D+02 0.1428224E+02 0.20E-05 0.14E-06
Stretch = 0.184967032676D-02 0.1849670E-02 0.13E-09 0.71E-07
Bend = 0.989292999341D+00 0.9892917E+00 0.13E-05 0.13E-05
Proper Torsion = 0.670586721940D+01 0.6705868E+01 0.55E-06 0.82E-07
Out-of-Plane = 0.407437356955D-10 0.4074373E-10 0.92E-18 0.23E-07
Stretch-bend = 0.108063293731D-01 0.1080628E-01 0.52E-07 0.48E-05
Electrostatic = 0.529588895240D+01 0.5295889E+01 0.52E-07 0.98E-08
Van der Waals = 0.127853201217D+01 0.1278532E+01 0.16E-07 0.13E-07
Total Energy = 14.282 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[PO02A,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #1 from 4 atoms ---
-- O #2 is doubly bonded to atom P #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 4 0
Numbers of high, medium and low quality bend parameters = 0 6 0
Interactions examined: 10 of 10 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.210550110826D-02 0.2105523E-02 0.22E-07 0.10E-04
Stretch = 0.144115096784D-04 0.1441151E-04 0.13E-11 0.92E-07
Bend = 0.211922583353D-02 0.2119248E-02 0.22E-07 0.10E-04
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.281362349554D-04 -0.2813664E-04 0.41E-09 0.14E-04
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.002 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[PO05A,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom P #3 from 4 atoms ---
-- O #4 is doubly bonded to atom P #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 6 0
Numbers of high, medium and low quality bend parameters = 6 15 0
Numbers of high, medium and low quality torsion parameters = 0 21 0
Interactions examined: 54 of 54 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.109744838606D+03 -0.1097448E+03 0.37E-05 0.34E-07
Stretch = 0.466988276551D+00 0.4669882E+00 0.71E-07 0.15E-06
Bend = 0.255527196888D+01 0.2555272E+01 0.10E-06 0.41E-07
Proper Torsion = -0.399014819118D+00 -0.3990150E+00 0.16E-06 0.40E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.790186275664D-01 0.7901820E-01 0.43E-06 0.54E-05
Electrostatic = -0.113283095253D+03 -0.1132831E+03 0.66E-05 0.58E-07
Van der Waals = 0.835992593590D+00 0.8359926E+00 0.19E-07 0.23E-07
Total Energy = -109.745 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[PR01A,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 0 0
Numbers of high, medium and low quality bend parameters = 0 3 0
Interactions examined: 6 of 6 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.889281835623D-08 0.8890398E-08 0.24E-11 0.27E-03
Stretch = 0.885847114144D-08 0.8858470E-08 0.74E-15 0.84E-07
Bend = 0.343472147862D-10 0.3192671E-10 0.24E-11 0.73E-01
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Total Energy = 0.000 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[PR02A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 1 0
Numbers of high, medium and low quality bend parameters = 3 6 0
Numbers of high, medium and low quality torsion parameters = 0 6 0
Interactions examined: 21 of 21 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.188965034331D+00 0.1889652E+00 0.12E-06 0.65E-06
Stretch = 0.404659869093D-02 0.4046598E-02 0.24E-09 0.60E-07
Bend = 0.317908229175D-01 0.3179087E-01 0.48E-07 0.15E-05
Proper Torsion = 0.256884803209D+00 0.2568849E+00 0.13E-06 0.50E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.768778829321D-02 -0.7687820E-02 0.32E-07 0.41E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = -0.960694021930D-01 -0.9606940E-01 0.80E-09 0.83E-08
Total Energy = 0.189 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[PR03A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 2 0
Numbers of high, medium and low quality bend parameters = 3 6 0
Numbers of high, medium and low quality torsion parameters = 0 6 0
Interactions examined: 21 of 21 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.376719255323D+00 0.3767195E+00 0.28E-06 0.74E-06
Stretch = 0.634136741203D-02 0.6341368E-02 0.82E-10 0.13E-07
Bend = 0.579464216179D-01 0.5794651E-01 0.85E-07 0.15E-05
Proper Torsion = 0.209621093521D+00 0.2096212E+00 0.11E-06 0.54E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.406254041362D-02 -0.4062495E-02 0.46E-07 0.11E-04
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.106872913186D+00 0.1068729E+00 0.30E-08 0.28E-07
Total Energy = 0.377 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[PR04A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 0
Numbers of high, medium and low quality bend parameters = 13 3 0
Numbers of high, medium and low quality torsion parameters = 6 8 0
Interactions examined: 40 of 40 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.698707754234D+01 0.6987079E+01 0.65E-06 0.93E-07
Stretch = 0.101985269840D+01 0.1019853E+01 0.18E-06 0.18E-06
Bend = 0.150690648925D+01 0.1506908E+01 0.97E-06 0.65E-06
Proper Torsion = 0.433123170811D+00 0.4331232E+00 0.52E-09 0.12E-08
Out-of-Plane = 0.113817579347D-09 0.1138176E-09 0.59E-17 0.52E-07
Stretch-bend = -0.880318065550D+00 -0.8803181E+00 0.20E-07 0.23E-07
Electrostatic = 0.892820310596D+00 0.8928203E+00 0.12E-07 0.13E-07
Van der Waals = 0.401469293872D+01 0.4014693E+01 0.16E-06 0.39E-07
Total Energy = 6.987 kcal/mol
Read 8 atoms. Structure name, if any, appears on next line:
[SI02A,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 4 0
Numbers of high, medium and low quality bend parameters = 3 9 0
Numbers of high, medium and low quality torsion parameters = 0 9 0
Interactions examined: 28 of 28 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.291491479165D-01 -0.2914938E-01 0.23E-06 0.79E-05
Stretch = 0.430619648513D-01 0.4306196E-01 0.44E-08 0.10E-06
Bend = 0.169780364478D+00 0.1697801E+00 0.29E-06 0.17E-05
Proper Torsion = 0.256298768294D-10 0.0000000E+00 0.26E-10 2.0
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.863246661364D-01 -0.8632461E-01 0.56E-07 0.65E-06
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = -0.155666811135D+00 -0.1556668E+00 0.21E-08 0.14E-07
Total Energy = -0.029 kcal/mol
Read 9 atoms. Structure name, if any, appears on next line:
[SI03A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 4 4 0
Numbers of high, medium and low quality bend parameters = 3 10 0
Numbers of high, medium and low quality torsion parameters = 0 12 0
Interactions examined: 33 of 33 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.152674356163D+02 -0.1526744E+02 0.54E-06 0.36E-07
Stretch = 0.626885261009D-01 0.6268853E-01 0.34E-08 0.54E-07
Bend = 0.363487012696D+00 0.3634872E+00 0.17E-06 0.47E-06
Proper Torsion = 0.677916640058D-01 0.6779162E-01 0.46E-07 0.67E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.112025299390D+00 -0.1120253E+00 0.62E-08 0.56E-07
Electrostatic = -0.153712706949D+02 -0.1537127E+02 0.44E-06 0.29E-07
Van der Waals = -0.278106824824D+00 -0.2781068E+00 0.16E-07 0.58E-07
Total Energy = -15.267 kcal/mol
Read 22 atoms. Structure name, if any, appears on next line:
[SO07A,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #9 from 4 atoms ---
-- O #10 is doubly bonded to atom S #9
-- O #11 is doubly bonded to atom S #9
Bond orders and formal charges have been adjusted to the MMFF dative representation
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 16 6 0
Numbers of high, medium and low quality bend parameters = 22 14 0
Numbers of high, medium and low quality torsion parameters = 26 21 0
Interactions examined: 105 of 105 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.802196208135D+02 -0.8021962E+02 0.11E-05 0.13E-07
Stretch = 0.269659628544D+01 0.2696596E+01 0.14E-06 0.52E-07
Bend = 0.504155552423D+01 0.5041557E+01 0.18E-05 0.35E-06
Proper Torsion = -0.695152379939D+00 -0.6951528E+00 0.38E-06 0.55E-06
Out-of-Plane = 0.531035483004D-01 0.5310355E-01 0.30E-08 0.56E-07
Stretch-bend = -0.172949280361D+00 -0.1729495E+00 0.21E-06 0.12E-05
Electrostatic = -0.105654961140D+03 -0.1056550E+03 0.51E-06 0.48E-08
Van der Waals = 0.185121866291D+02 0.1851219E+02 0.58E-06 0.31E-07
Total Energy = -80.220 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[SO12A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #1 from 4 atoms ---
-- O #5 is doubly bonded to atom S #1
-- O #4 is doubly bonded to atom S #1
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 0 6 0
Numbers of high, medium and low quality bend parameters = 0 8 0
Numbers of high, medium and low quality torsion parameters = 0 6 0
Interactions examined: 20 of 20 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.142922051240D+03 -0.1429220E+03 0.84E-05 0.59E-07
Stretch = 0.715810995386D+00 0.7158111E+00 0.78E-07 0.11E-06
Bend = 0.322090252664D+01 0.3220902E+01 0.56E-06 0.17E-06
Proper Torsion = 0.270358924142D+01 0.2703589E+01 0.40E-07 0.15E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.371267318196D+00 0.3712673E+00 0.89E-07 0.24E-06
Electrostatic = -0.149855265175D+03 -0.1498553E+03 0.52E-05 0.35E-07
Van der Waals = -0.783561464896D-01 -0.7835615E-01 0.32E-09 0.41E-08
Total Energy = -142.922 kcal/mol
Read 12 atoms. Structure name, if any, appears on next line:
[SO15A,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 6 bonds to atom S #2 from 4 atoms ---
-- O #4 is doubly bonded to atom S #2
-- O #3 is doubly bonded to atom S #2
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 5 0
Numbers of high, medium and low quality bend parameters = 6 13 0
Numbers of high, medium and low quality torsion parameters = 0 15 0
Interactions examined: 45 of 45 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.149872578119D+02 0.1498726E+02 0.21E-05 0.14E-06
Stretch = 0.453854703706D+00 0.4538547E+00 0.24E-07 0.52E-07
Bend = 0.481922628473D+01 0.4819229E+01 0.24E-05 0.49E-06
Proper Torsion = 0.289210775174D+01 0.2892108E+01 0.27E-07 0.92E-08
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.430393602889D+00 -0.4303938E+00 0.18E-06 0.42E-06
Electrostatic = 0.469528906777D+01 0.4695289E+01 0.67E-07 0.14E-07
Van der Waals = 0.255717360689D+01 0.2557174E+01 0.12E-06 0.48E-07
Total Energy = 14.987 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[SO16A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 2 0
Numbers of high, medium and low quality bend parameters = 13 3 0
Numbers of high, medium and low quality torsion parameters = 6 8 0
Interactions examined: 40 of 40 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.628805019851D+00 0.6288041E+00 0.93E-06 0.15E-05
Stretch = 0.465260224359D-01 0.4652602E-01 0.18E-09 0.39E-08
Bend = 0.121140425482D+01 0.1211403E+01 0.77E-06 0.63E-06
Proper Torsion = -0.518080576700D+00 -0.5180807E+00 0.75E-07 0.14E-06
Out-of-Plane = 0.383234050692D-10 0.3832341E-10 0.19E-17 0.49E-07
Stretch-bend = 0.114758818075D+00 0.1147588E+00 0.62E-08 0.54E-07
Electrostatic = -0.433412532927D+01 -0.4334125E+01 0.29E-06 0.66E-07
Van der Waals = 0.410832183045D+01 0.4108322E+01 0.16E-06 0.40E-07
Total Energy = 0.629 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[SO18A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
--- There are 5 bonds to atom S #3 from 3 atoms ---
-- O #4 is doubly bonded to atom S #3
-- S #6 is doubly bonded to atom S #3
Bond orders and formal charges have been adjusted to the MMFF dative representation
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 3 0
Numbers of high, medium and low quality bend parameters = 3 6 0
Numbers of high, medium and low quality torsion parameters = 0 6 0
Interactions examined: 21 of 21 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.210304254542D+01 0.2103043E+01 0.30E-06 0.14E-06
Stretch = 0.890091809757D-02 0.8900918E-02 0.96E-09 0.11E-06
Bend = 0.478666687684D+00 0.4786670E+00 0.30E-06 0.63E-06
Proper Torsion = 0.411352905368D-02 0.4113526E-02 0.30E-08 0.72E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.170577150631D-01 -0.1705785E-01 0.14E-06 0.80E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.162841912564D+01 0.1628419E+01 0.35E-07 0.22E-07
Total Energy = 2.103 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[BRMW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.131320950956D+02 -0.1313210E+02 0.24E-06 0.18E-07
Stretch = 0.154646113321D+00 0.1546461E+00 0.19E-09 0.13E-08
Bend = 0.123770951592D+01 0.1237710E+01 0.36E-06 0.29E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.112014934897D+00 -0.1120150E+00 0.10E-06 0.93E-06
Electrostatic = -0.169871545292D+02 -0.1698716E+02 0.52E-06 0.31E-07
Van der Waals = 0.257471873929D+01 0.2574719E+01 0.26E-07 0.99E-08
Total Energy = -13.132 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[CA2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.129291176130D+03 -0.1292912E+03 0.23E-04 0.18E-06
Stretch = 0.217886672222D+01 0.2178867E+01 0.97E-07 0.45E-07
Bend = 0.373672869922D+01 0.3736729E+01 0.68E-06 0.18E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.740831016871D+00 -0.7408314E+00 0.36E-06 0.48E-06
Electrostatic = -0.170782322553D+03 -0.1707823E+03 0.44E-05 0.26E-07
Van der Waals = 0.363163820177D+02 0.3631638E+02 0.25E-05 0.68E-07
Total Energy = -129.291 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[CLMW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.143005381587D+02 -0.1430054E+02 0.10E-05 0.73E-07
Stretch = 0.206555269524D+00 0.2065553E+00 0.76E-08 0.37E-07
Bend = 0.145124260529D+01 0.1451243E+01 0.68E-06 0.47E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.134856940609D+00 -0.1348569E+00 0.46E-07 0.34E-06
Electrostatic = -0.188749537779D+02 -0.1887495E+02 0.45E-06 0.24E-07
Van der Waals = 0.305147468493D+01 0.3051475E+01 0.11E-06 0.37E-07
Total Energy = -14.301 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[CU1PW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.238891916622D+02 -0.2388919E+02 0.99E-06 0.41E-07
Stretch = 0.231601206185D+00 0.2316012E+00 0.23E-08 0.98E-08
Bend = 0.454062665020D+00 0.4540626E+00 0.24E-07 0.54E-07
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.842182584889D-01 -0.8421820E-01 0.54E-07 0.65E-06
Electrostatic = -0.305403383619D+02 -0.3054034E+02 0.15E-06 0.51E-08
Van der Waals = 0.604970108700D+01 0.6049701E+01 0.35E-06 0.58E-07
Total Energy = -23.889 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[CU2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.162187659258D+03 -0.1621877E+03 0.67E-05 0.41E-07
Stretch = 0.315119036312D+01 0.3151190E+01 0.32E-06 0.10E-06
Bend = 0.472563809961D+01 0.4725637E+01 0.66E-06 0.14E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.100371467053D+01 -0.1003714E+01 0.47E-06 0.46E-06
Electrostatic = -0.217179048039D+03 -0.2171790E+03 0.17E-04 0.77E-07
Van der Waals = 0.481182749884D+02 0.4811828E+02 0.30E-06 0.62E-08
Total Energy = -162.188 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FE2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.156846027600D+03 -0.1568460E+03 0.40E-05 0.26E-07
Stretch = 0.298118092279D+01 0.2981181E+01 0.25E-06 0.86E-07
Bend = 0.456643166531D+01 0.4566431E+01 0.62E-06 0.14E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.959359753202D+00 -0.9593593E+00 0.46E-06 0.48E-06
Electrostatic = -0.209365056753D+03 -0.2093651E+03 0.55E-05 0.26E-07
Van der Waals = 0.459307763172D+02 0.4593077E+02 0.16E-05 0.35E-07
Total Energy = -156.846 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[FE3PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.262646466735D+03 -0.2626465E+03 0.13E-04 0.49E-07
Stretch = 0.878317435795D+01 0.8783175E+01 0.16E-06 0.18E-07
Bend = 0.105812788385D+02 0.1058128E+02 0.38E-07 0.35E-08
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.252349738078D+01 -0.2523497E+01 0.38E-07 0.15E-07
Electrostatic = -0.365654039469D+03 -0.3656540E+03 0.17E-04 0.47E-07
Van der Waals = 0.861666169185D+02 0.8616662E+02 0.62E-05 0.72E-07
Total Energy = -262.646 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[FMW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.204487468846D+02 -0.2044875E+02 0.12E-05 0.57E-07
Stretch = 0.629072741554D+00 0.6290728E+00 0.10E-06 0.16E-06
Bend = 0.251635319291D+01 0.2516353E+01 0.18E-06 0.70E-07
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.270651403862D+00 -0.2706513E+00 0.12E-06 0.45E-06
Electrostatic = -0.292924258431D+02 -0.2929243E+02 0.69E-06 0.23E-07
Van der Waals = 0.596890442788D+01 0.5968904E+01 0.41E-06 0.69E-07
Total Energy = -20.449 kcal/mol
Read 7 atoms. Structure name, if any, appears on next line:
[H3OPW1,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 5 0 0
Numbers of high, medium and low quality bend parameters = 4 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.282839597414D+02 -0.2828396E+02 0.13E-05 0.46E-07
Stretch = 0.616161340682D+00 0.6161613E+00 0.54E-07 0.87E-07
Bend = 0.914289180662D+00 0.9142886E+00 0.60E-06 0.66E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.137633768325D+00 -0.1376336E+00 0.13E-06 0.96E-06
Electrostatic = -0.386104662426D+02 -0.3861047E+02 0.24E-06 0.62E-08
Van der Waals = 0.893368974817D+01 0.8933689E+01 0.63E-06 0.71E-07
Total Energy = -28.284 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[KPW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.182655530095D+02 -0.1826555E+02 0.49E-06 0.27E-07
Stretch = 0.142858200817D+00 0.1428582E+00 0.85E-08 0.59E-07
Bend = 0.317482802243D+00 0.3174824E+00 0.42E-06 0.13E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.553007291713D-01 -0.5530062E-01 0.11E-06 0.19E-05
Electrostatic = -0.228313031578D+02 -0.2283130E+02 0.51E-06 0.23E-07
Van der Waals = 0.416070987438D+01 0.4160710E+01 0.16E-07 0.40E-08
Total Energy = -18.266 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[LIPW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.323541953545D+02 -0.3235419E+02 0.71E-06 0.22E-07
Stretch = 0.417646100933D+00 0.4176461E+00 0.91E-08 0.22E-07
Bend = 0.683906788079D+00 0.6839075E+00 0.72E-06 0.11E-05
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.138927616422D+00 -0.1389277E+00 0.97E-07 0.70E-06
Electrostatic = -0.439279506675D+02 -0.4392795E+02 0.27E-05 0.61E-07
Van der Waals = 0.106111300405D+02 0.1061113E+02 0.12E-05 0.12E-06
Total Energy = -32.354 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[MG2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.177297522564D+03 -0.1772975E+03 0.67E-05 0.38E-07
Stretch = 0.367660060966D+01 0.3676601E+01 0.32E-06 0.88E-07
Bend = 0.518959095672D+01 0.5189591E+01 0.26E-07 0.50E-08
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.113732687425D+01 -0.1137327E+01 0.32E-06 0.28E-06
Electrostatic = -0.240295229037D+03 -0.2402952E+03 0.20E-05 0.83E-08
Van der Waals = 0.552688417809D+02 0.5526884E+02 0.99E-06 0.18E-07
Total Energy = -177.298 kcal/mol
Read 4 atoms. Structure name, if any, appears on next line:
[NAPW,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 0
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 3 of 3 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.240951034012D+02 -0.2409510E+02 0.11E-05 0.45E-07
Stretch = 0.238805924147D+00 0.2388059E+00 0.43E-08 0.18E-07
Bend = 0.464201076643D+00 0.4642008E+00 0.25E-06 0.54E-06
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.864697230952D-01 -0.8646964E-01 0.80E-07 0.93E-06
Electrostatic = -0.310556247775D+02 -0.3105563E+02 0.77E-06 0.25E-07
Van der Waals = 0.634398409863D+01 0.6343984E+01 0.28E-07 0.45E-08
Total Energy = -24.095 kcal/mol
Read 5 atoms. Structure name, if any, appears on next line:
[OHMW1,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS O #4 AND H #5
(NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF 35 AND 21, RESPECTIVELY)
PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF 0.61 ELECTRONS TO ATOM
H #5 AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM O #4
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 2 0 1
Numbers of high, medium and low quality bend parameters = 1 0 0
Interactions examined: 4 of 4 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.217268920651D+02 -0.2172689E+02 0.41E-06 0.19E-07
Stretch = 0.764545337096D+00 0.7645453E+00 0.13E-06 0.18E-06
Bend = 0.280325160316D+01 0.2803252E+01 0.98E-07 0.35E-07
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.310921247071D+00 -0.3109213E+00 0.35E-07 0.11E-06
Electrostatic = -0.318475794091D+02 -0.3184758E+02 0.55E-06 0.17E-07
Van der Waals = 0.686381165082D+01 0.6863811E+01 0.16E-06 0.23E-07
Total Energy = -21.727 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[ZN2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 6 0 0
Numbers of high, medium and low quality bend parameters = 3 0 0
Interactions examined: 9 of 9 total, including unused params.
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.158889792518D+03 -0.1588898E+03 0.68E-05 0.42E-07
Stretch = 0.304559090597D+01 0.3045591E+01 0.27E-06 0.88E-07
Bend = 0.462745290726D+01 0.4627453E+01 0.42E-06 0.91E-07
Proper Torsion = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.976247087563D+00 -0.9762470E+00 0.75E-07 0.77E-07
Electrostatic = -0.212348415510D+03 -0.2123484E+03 0.12E-04 0.55E-07
Van der Waals = 0.467618262663D+02 0.4676183E+02 0.70E-06 0.15E-07
Total Energy = -158.890 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[ERULE_01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 0 1
Numbers of high, medium and low quality bend parameters = 20 0 5
Numbers of high, medium and low quality torsion parameters = 19 0 13
Interactions examined: 71 of 71 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.215151038406D+02 -0.2151510E+02 0.45E-06 0.21E-07
Stretch = 0.554998229603D+00 0.5549983E+00 0.11E-06 0.20E-06
Bend = 0.473507190316D+01 0.4735071E+01 0.72E-06 0.15E-06
Proper Torsion = -0.241458974382D+01 -0.2414590E+01 0.61E-06 0.25E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.826350795565D+00 -0.8263506E+00 0.23E-06 0.27E-06
Electrostatic = -0.265973741646D+02 -0.2659737E+02 0.20E-06 0.76E-08
Van der Waals = 0.303314073065D+01 0.3033141E+01 0.71E-07 0.24E-07
Total Energy = -21.515 kcal/mol
Read 11 atoms. Structure name, if any, appears on next line:
[ERULE_02,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 2
Numbers of high, medium and low quality bend parameters = 13 0 6
Numbers of high, medium and low quality torsion parameters = 11 0 13
Interactions examined: 54 of 54 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.297995697314D+02 0.2979957E+02 0.16E-05 0.52E-07
Stretch = 0.301460789930D+00 0.3014608E+00 0.13E-07 0.42E-07
Bend = 0.131094193258D+01 0.1310941E+01 0.47E-06 0.36E-06
Proper Torsion = -0.868756322270D+00 -0.8687566E+00 0.27E-06 0.31E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.434229593248D-01 -0.4342283E-01 0.13E-06 0.30E-05
Electrostatic = 0.276176768164D+02 0.2761768E+02 0.10E-05 0.37E-07
Van der Waals = 0.148166947414D+01 0.1481669E+01 0.48E-07 0.33E-07
Total Energy = 29.800 kcal/mol
Read 19 atoms. Structure name, if any, appears on next line:
[ERULE_03,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS P #1 AND Si #2
(NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF 26 AND 19, RESPECTIVELY)
PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF 0.24 ELECTRONS TO ATOM
Si #2 AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM P #1
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 13 4 1
Numbers of high, medium and low quality bend parameters = 12 13 8
Numbers of high, medium and low quality torsion parameters = 0 3 36
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.293517688225D+01 -0.2935178E+01 0.44E-06 0.15E-06
Stretch = 0.537794982207D+00 0.5377949E+00 0.94E-07 0.18E-06
Bend = 0.107288526977D+01 0.1072885E+01 0.11E-06 0.11E-06
Proper Torsion = 0.357553149849D+00 0.3575532E+00 0.34E-07 0.96E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.826932117614D+00 -0.8269327E+00 0.61E-06 0.74E-06
Electrostatic = -0.404345509849D+01 -0.4043455E+01 0.25E-07 0.63E-08
Van der Waals = -0.330230679771D-01 -0.3302306E-01 0.86E-08 0.26E-06
Total Energy = -2.935 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[ERULE_04,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 9 0 1
Numbers of high, medium and low quality bend parameters = 13 0 4
Numbers of high, medium and low quality torsion parameters = 11 0 10
Interactions examined: 48 of 48 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= -0.231006892423D+01 -0.2310069E+01 0.78E-07 0.34E-07
Stretch = 0.158465305535D+00 0.1584653E+00 0.54E-08 0.34E-07
Bend = 0.137502167725D+01 0.1375022E+01 0.19E-07 0.14E-07
Proper Torsion = 0.433924789697D+00 0.4339246E+00 0.20E-06 0.47E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.437717819438D-02 -0.4377231E-02 0.52E-07 0.12E-04
Electrostatic = -0.564277215826D+01 -0.5642772E+01 0.39E-07 0.70E-08
Van der Waals = 0.136966863975D+01 0.1369669E+01 0.82E-07 0.60E-07
Total Energy = -2.310 kcal/mol
Read 6 atoms. Structure name, if any, appears on next line:
[ERULE_05,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 3 0 3
Numbers of high, medium and low quality bend parameters = 0 0 9
Numbers of high, medium and low quality torsion parameters = 0 0 9
Interactions examined: 24 of 24 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.488442724931D+01 0.4884428E+01 0.77E-06 0.16E-06
Stretch = 0.198901496661D-02 0.1989015E-02 0.54E-10 0.27E-07
Bend = 0.122819581763D-01 0.1228194E-01 0.18E-07 0.15E-05
Proper Torsion = 0.287858016470D+01 0.2878581E+01 0.41E-06 0.14E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.227780026829D-02 -0.2277779E-02 0.22E-07 0.96E-05
Electrostatic = 0.202141621696D+01 0.2021416E+01 0.30E-07 0.15E-07
Van der Waals = -0.275623052199D-01 -0.2756231E-01 0.18E-08 0.64E-07
Total Energy = 4.884 kcal/mol
Read 10 atoms. Structure name, if any, appears on next line:
[ERULE_06,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS F #3 AND N #4
(NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF 11 AND 8, RESPECTIVELY)
PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF 0.06 ELECTRONS TO ATOM
N #4 AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM F #3
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 8 0 1
Numbers of high, medium and low quality bend parameters = 13 0 2
Numbers of high, medium and low quality torsion parameters = 6 0 6
Interactions examined: 36 of 36 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.158171898227D+01 0.1581719E+01 0.18E-06 0.11E-06
Stretch = 0.337413495718D-01 0.3374135E-01 0.21E-08 0.62E-07
Bend = 0.488307122049D+00 0.4883076E+00 0.50E-06 0.10E-05
Proper Torsion = -0.895310375122D+00 -0.8953104E+00 0.27E-07 0.30E-07
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = 0.481126802589D-01 0.4811255E-01 0.14E-06 0.29E-05
Electrostatic = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Van der Waals = 0.190686820551D+01 0.1906868E+01 0.11E-06 0.55E-07
Total Energy = 1.582 kcal/mol
Read 14 atoms. Structure name, if any, appears on next line:
[ERULE_07,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 1 has 4 PI electrons
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 3
Numbers of high, medium and low quality bend parameters = 15 0 15
Numbers of high, medium and low quality torsion parameters = 8 0 37
Interactions examined: 90 of 90 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.316775360542D+01 0.3167751E+01 0.32E-05 0.10E-05
Stretch = 0.374952893902D+00 0.3749529E+00 0.41E-07 0.11E-06
Bend = 0.421255768752D+01 0.4212555E+01 0.28E-05 0.65E-06
Proper Torsion = 0.592642732536D+01 0.5926427E+01 0.91E-06 0.15E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.236835155332D+00 -0.2368347E+00 0.41E-06 0.17E-05
Electrostatic = -0.113918895129D+02 -0.1139189E+02 0.59E-07 0.52E-08
Van der Waals = 0.428254036686D+01 0.4282540E+01 0.52E-06 0.12E-06
Total Energy = 3.168 kcal/mol
Read 13 atoms. Structure name, if any, appears on next line:
[ERULE_08,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
Quality of Force Field Parameters in Use:
Numbers of high, medium and low quality stretch parameters = 12 0 1
Numbers of high, medium and low quality bend parameters = 19 0 5
Numbers of high, medium and low quality torsion parameters = 11 0 20
Interactions examined: 68 of 68 total, including unused params.
WARNING - Conformational Energies May Not Be Accurate
Double- and Single-Precision Energies:
Rel. diff. of 5% or more is indicated by * if also .GT. .001 in magnitude
Double Single * Abs_diff Rel_diff
Total Energy (kcal/mol)= 0.344138211438D+02 0.3441382E+02 0.28E-05 0.81E-07
Stretch = 0.786115692742D+00 0.7861157E+00 0.46E-07 0.59E-07
Bend = 0.325629041620D+01 0.3256290E+01 0.22E-06 0.67E-07
Proper Torsion = 0.752597652455D+01 0.7525976E+01 0.82E-06 0.11E-06
Out-of-Plane = 0.000000000000D+00 0.0000000E+00 0.00E+00 0.00E+00
Stretch-bend = -0.484174255244D+00 -0.4841746E+00 0.29E-06 0.61E-06
Electrostatic = 0.185578788148D+02 0.1855788E+02 0.32E-06 0.17E-07
Van der Waals = 0.477173395069D+01 0.4771734E+01 0.19E-06 0.40E-07
Total Energy = 34.414 kcal/mol
BatchMin normal termination
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