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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 |
