/usr/share/xcrysden/examples/GAUSSIAN_files/benzene.g98_out is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 | Entering Gaussian System, Link 0=g98
Initial command:
/home/tone/bin/g98a5/l1.exe /temp/tone/g98/Gau-20887.inp -scrdir=/temp/tone/g98/
Entering Link 1 = /home/tone/bin/g98a5/l1.exe PID= 20888.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.5,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Linux-G98RevA.5 21-Sep-1998
21-Feb-2003
*********************************************
------------------
# B3LYP STO-3G opt
------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5/2;
3/11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4,42=-5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/11=2,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4,42=-5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
------------------------------------------------------
Optimization and Mulliken Population of BENZENE (C6H6)
------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 rCCb
C 2 rCCb 1 aCCCb
C 3 rCCb 2 aCCCb 1 0. 0
C 4 rCCb 3 aCCCb 2 0. 0
C 5 rCCb 4 aCCCb 3 0. 0
H 1 rCH 2 aCCH 3 180. 0
H 2 rCH 3 aCCH 4 180. 0
H 3 rCH 4 aCCH 5 180. 0
H 4 rCH 5 aCCH 6 180. 0
H 5 rCH 6 aCCH 1 180. 0
H 6 rCH 1 aCCH 2 180. 0
Variables:
rCCb 1.1
rCH 1.2
aCCCb 118.
aCCH 115.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
... cutting ...
-----------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06
Number of steps in this run= 64 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 .000000 .000000 .000000
2 6 0 .000000 .000000 1.100000
3 6 0 .971242 .000000 1.616419
4 6 0 1.883184 .000000 1.001307
5 6 0 1.768202 .000000 -.092668
6 6 0 .748300 .000000 -.504735
7 1 0 -1.087569 .000000 -.507142
8 1 0 -.958363 .000000 1.822178
9 1 0 1.158964 .000000 2.801645
10 1 0 3.017806 .000000 1.391988
11 1 0 2.645827 .000000 -.911066
12 1 0 .560579 .000000 -1.689961
---------------------------------------------------------------------
Distance matrix (angstroms):
... cutting ...
SCF Done: E(RB+HF-LYP) = -227.781477880 A.U. after 13 cycles
Convg = .3354E-08 -V/T = 1.9791
S**2 = .0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
... cutting ...
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -1.973794793 .000000000 .466520864
2 6 -.728963376 .000000000 .525631193
3 6 .051646771 .000000000 .866574226
4 6 .818038971 .000000000 .301682250
5 6 .716366348 .000000000 -.533432628
6 6 1.120848159 .000000000 -1.648963914
7 1 .043677096 .000000000 .030689422
8 1 .039679781 .000000000 -.048736157
9 1 -.025157396 .000000000 -.057502065
10 1 -.062555361 .000000000 -.005461111
11 1 -.033363359 .000000000 .054787151
12 1 .033577158 .000000000 .048210770
-------------------------------------------------------------------
Cartesian Forces: Max 1.973794793 RMS .558528904
... cutting ...
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -.955878 .000000 -.539410
2 6 0 -.947505 .000000 .624357
3 6 0 .081981 .000000 1.160949
4 6 0 1.045752 .000000 .506894
5 6 0 .927238 .000000 -.647969
6 6 0 -.151821 .000000 -1.085428
7 1 0 -2.040683 .000000 -1.034484
8 1 0 -1.896819 .000000 1.343941
9 1 0 .268793 .000000 2.337469
10 1 0 2.170234 .000000 .900047
11 1 0 1.804371 .000000 -1.453811
12 1 0 -.329724 .000000 -2.264472
---------------------------------------------------------------------
Distance matrix (angstroms):
... cutting ...
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -.871779 .664913 .000000
2 6 0 -1.024260 -.488852 .000000
3 6 0 -.078776 -1.162522 .000000
4 6 0 .966112 -.647882 .000000
5 6 0 1.008278 .512280 .000000
6 6 0 .000000 1.094616 .000000
7 1 0 -1.877789 1.305105 .000000
8 1 0 -2.063882 -1.070388 .000000
9 1 0 -.056290 -2.353568 .000000
10 1 0 2.025498 -1.192612 .000000
11 1 0 1.988326 1.189219 .000000
12 1 0 -.013313 2.286931 .000000
---------------------------------------------------------------------
... cutting ...
SCF Done: E(RB+HF-LYP) = -228.434061192 A.U. after 12 cycles
Convg = .2863E-08 -V/T = 1.9915
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -1.371236692 .000000000 .334197836
2 6 -.487462784 .000000000 .370667001
3 6 .049447321 .000000000 .586488898
4 6 .557183835 .000000000 .199251094
5 6 .482793790 .000000000 -.365944598
6 6 .773522573 .000000000 -1.144372817
7 1 .045892408 .000000000 .026188683
8 1 .037956518 .000000000 -.046501456
9 1 -.023228776 .000000000 -.054783345
10 1 -.059338604 .000000000 -.005485685
11 1 -.033069025 .000000000 .051020824
12 1 .027539435 .000000000 .049273564
-------------------------------------------------------------------
Cartesian Forces: Max 1.371236692 RMS .385820300
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.042303 .000000 -.572134
2 6 0 -1.021739 .000000 .681848
3 6 0 .090130 .000000 1.246403
4 6 0 1.126853 .000000 .537230
5 6 0 1.003478 .000000 -.703633
6 6 0 -.159407 .000000 -1.176969
7 1 0 -2.122672 .000000 -1.050994
8 1 0 -1.958986 .000000 1.396779
9 1 0 .274905 .000000 2.410730
10 1 0 2.236999 .000000 .933730
11 1 0 1.879445 .000000 -1.492068
12 1 0 -.323556 .000000 -2.347140
---------------------------------------------------------------------
Distance matrix (angstroms):
...cutting ...
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -.955875 .704619 .000000
2 6 0 -1.103253 -.540842 .000000
3 6 0 -.076905 -1.249069 .000000
4 6 0 1.045373 -.684963 .000000
5 6 0 1.089109 .561251 .000000
6 6 0 .000000 1.185903 .000000
7 1 0 -1.962470 1.323706 .000000
8 1 0 -2.127719 -1.123962 .000000
9 1 0 -.049555 -2.427648 .000000
10 1 0 2.092496 -1.226415 .000000
11 1 0 2.062680 1.225411 .000000
12 1 0 -.006127 2.367515 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -228.995037669 A.U. after 12 cycles
Convg = .2639E-08 -V/T = 2.0041
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.794104367 .000000000 .212929958
2 6 -.250363697 .000000000 .215733064
3 6 .039136891 .000000000 .312837075
4 6 .303136039 .000000000 .096257242
5 6 .254814561 .000000000 -.198012697
6 6 .451478141 .000000000 -.656536159
7 1 .046100143 .000000000 .020708626
8 1 .034505953 .000000000 -.042350079
9 1 -.020388685 .000000000 -.049738366
10 1 -.053663458 .000000000 -.005155789
11 1 -.031221796 .000000000 .045123315
12 1 .020570275 .000000000 .048203809
-------------------------------------------------------------------
Cartesian Forces: Max .794104367 RMS .219963563
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.128567 .000000 -.603924
2 6 0 -1.095493 .000000 .740298
3 6 0 .098773 .000000 1.332246
4 6 0 1.208112 .000000 .567906
5 6 0 1.080023 .000000 -.758852
6 6 0 -.166857 .000000 -1.268004
7 1 0 -2.203957 .000000 -1.067463
8 1 0 -2.021416 .000000 1.449591
9 1 0 .280753 .000000 2.484499
10 1 0 2.303923 .000000 .967593
11 1 0 1.954338 .000000 -1.530243
12 1 0 -.317401 .000000 -2.429152
---------------------------------------------------------------------
Distance matrix (angstroms):
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.039943 .743965 .000000
2 6 0 -1.182057 -.593133 .000000
3 6 0 -.074967 -1.335444 .000000
4 6 0 1.124395 -.721947 .000000
5 6 0 1.170030 .610198 .000000
6 6 0 .000000 1.277264 .000000
7 1 0 -2.045875 1.343492 .000000
8 1 0 -2.192400 -1.175916 .000000
9 1 0 -.044464 -2.501579 .000000
10 1 0 2.158883 -1.260821 .000000
11 1 0 2.137284 1.261268 .000000
12 1 0 .001823 2.448128 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.271674640 A.U. after 12 cycles
Convg = .3242E-08 -V/T = 2.0124
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.430273997 .000000000 .141843386
2 6 -.095843504 .000000000 .111863574
3 6 .025814871 .000000000 .135472000
4 6 .138816498 .000000000 .027574686
5 6 .107036884 .000000000 -.085576294
6 6 .258012288 .000000000 -.345523618
7 1 .043771400 .000000000 .016007357
8 1 .030085225 .000000000 -.037316878
9 1 -.017444730 .000000000 -.043515246
10 1 -.046893674 .000000000 -.004418950
11 1 -.028047931 .000000000 .038679928
12 1 .014966669 .000000000 .044910054
-------------------------------------------------------------------
Cartesian Forces: Max .430273997 RMS .115968300
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.214899 .000000 -.635391
2 6 0 -1.169079 .000000 .799085
3 6 0 .107593 .000000 1.417935
4 6 0 1.289274 .000000 .598388
5 6 0 1.156614 .000000 -.814181
6 6 0 -.174409 .000000 -1.359076
7 1 0 -2.284842 .000000 -1.084405
8 1 0 -2.084312 .000000 1.501905
9 1 0 .286138 .000000 2.558213
10 1 0 2.370748 .000000 1.001111
11 1 0 2.028844 .000000 -1.568850
12 1 0 -.311494 .000000 -2.511052
---------------------------------------------------------------------
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.123976 .782995 .000000
2 6 0 -1.260714 -.645685 .000000
3 6 0 -.072978 -1.421668 .000000
4 6 0 1.203221 -.758837 .000000
5 6 0 1.251040 .659141 .000000
6 6 0 .000000 1.368671 .000000
7 1 0 -2.128228 1.364261 .000000
8 1 0 -2.257798 -1.226574 .000000
9 1 0 -.040700 -2.575388 .000000
10 1 0 2.224789 -1.295652 .000000
11 1 0 2.212053 1.296921 .000000
12 1 0 .010332 2.528728 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.367179799 A.U. after 13 cycles
Convg = .4259E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.201543295 .000000000 .101597798
2 6 .005099483 .000000000 .041448217
3 6 .012540443 .000000000 .020069573
4 6 .031855829 .000000000 -.017979306
5 6 .010809833 .000000000 -.009883122
6 6 .143857534 .000000000 -.147713843
7 1 .039593773 .000000000 .011823028
8 1 .024825119 .000000000 -.031574657
9 1 -.014434121 .000000000 -.036266044
10 1 -.039188854 .000000000 -.003273526
11 1 -.023747820 .000000000 .031782769
12 1 .010332077 .000000000 .039969111
-------------------------------------------------------------------
Cartesian Forces: Max .201543295 RMS .054513480
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.251969 .000000 -.628597
2 6 0 -1.157675 .000000 .822018
3 6 0 .136259 .000000 1.430714
4 6 0 1.317765 .000000 .585215
5 6 0 1.155146 .000000 -.835432
6 6 0 -.192512 .000000 -1.388493
7 1 0 -2.249979 .000000 -1.047938
8 1 0 -2.035810 .000000 1.451411
9 1 0 .266267 .000000 2.505085
10 1 0 2.315534 .000000 1.004870
11 1 0 1.998033 .000000 -1.510941
12 1 0 -.293926 .000000 -2.466366
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.390632636 A.U. after 11 cycles
Convg = .9692E-08 -V/T = 2.0171
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.086368522 .000000000 .099303857
2 6 .048186399 .000000000 -.010926284
3 6 -.004904706 .000000000 -.045506431
4 6 -.037269876 .000000000 -.029429855
5 6 -.034486310 .000000000 .034410904
6 6 .117691710 .000000000 -.048296744
7 1 -.011728576 .000000000 -.006843870
8 1 -.014334725 .000000000 .005547726
9 1 -.001524907 .000000000 .014102815
10 1 .011278594 .000000000 .008360742
11 1 .013447824 .000000000 -.007255277
12 1 .000013096 .000000000 -.013467582
-------------------------------------------------------------------
Cartesian Forces: Max .117691710 RMS .034921863
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.262896 .000000 -.614589
2 6 0 -1.143867 .000000 .831995
3 6 0 .148067 .000000 1.428503
4 6 0 1.319108 .000000 .576349
5 6 0 1.145997 .000000 -.836015
6 6 0 -.198005 .000000 -1.390943
7 1 0 -2.271234 .000000 -1.040253
8 1 0 -2.046713 .000000 1.452805
9 1 0 .258619 .000000 2.518672
10 1 0 2.319685 .000000 1.022899
11 1 0 2.015461 .000000 -1.502944
12 1 0 -.289145 .000000 -2.481695
---------------------------------------------------------------------
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.164148 .786068 .000000
2 6 0 -1.251283 -.662788 .000000
3 6 0 -.056901 -1.436330 .000000
4 6 0 1.223066 -.758695 .000000
5 6 0 1.251816 .663948 .000000
6 6 0 .000000 1.403707 .000000
7 1 0 -2.102001 1.350307 .000000
8 1 0 -2.232981 -1.149412 .000000
9 1 0 -.101928 -2.531164 .000000
10 1 0 2.150277 -1.342510 .000000
11 1 0 2.207005 1.200955 .000000
12 1 0 .064326 2.496367 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.396484669 A.U. after 11 cycles
Convg = .7454E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.074120978 .000000000 .079597472
2 6 .026081155 .000000000 -.009879619
3 6 -.006762270 .000000000 -.029048074
4 6 -.026583177 .000000000 -.014266378
5 6 -.018459802 .000000000 .022114324
6 6 .101430072 .000000000 -.046225199
7 1 -.003004176 .000000000 -.001488086
8 1 -.001619884 .000000000 .001316722
9 1 .000490427 .000000000 .002308123
10 1 .002432484 .000000000 .000401390
11 1 .001300470 .000000000 -.001606487
12 1 -.001184322 .000000000 -.003224188
-------------------------------------------------------------------
Cartesian Forces: Max .101430072 RMS .027741452
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.279573 .000000 -.590042
2 6 0 -1.122292 .000000 .843383
3 6 0 .159366 .000000 1.412319
4 6 0 1.309576 .000000 .556817
5 6 0 1.135997 .000000 -.834596
6 6 0 -.191244 .000000 -1.400319
7 1 0 -2.294224 .000000 -1.020814
8 1 0 -2.040980 .000000 1.449980
9 1 0 .248491 .000000 2.509823
10 1 0 2.303153 .000000 1.031363
11 1 0 2.030175 .000000 -1.476935
12 1 0 -.273966 .000000 -2.499419
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.403559747 A.U. after 13 cycles
Convg = .7998E-08 -V/T = 2.0175
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.034523025 .000000000 .038888861
2 6 -.003648244 .000000000 -.018258006
3 6 -.003853526 .000000000 -.007697719
4 6 -.012873571 .000000000 .009801160
5 6 -.006995278 .000000000 .001928025
6 6 .057361335 .000000000 -.023390307
7 1 .002317991 .000000000 .002343449
8 1 .004463424 .000000000 .003166409
9 1 .004467221 .000000000 -.002449897
10 1 .000197397 .000000000 -.005294672
11 1 -.003993555 .000000000 -.002241834
12 1 -.002920170 .000000000 .003204530
-------------------------------------------------------------------
Cartesian Forces: Max .057361335 RMS .014348285
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.287887 .000000 -.580060
2 6 0 -1.123590 .000000 .845024
3 6 0 .151778 .000000 1.404191
4 6 0 1.296485 .000000 .555859
5 6 0 1.136146 .000000 -.827357
6 6 0 -.177057 .000000 -1.403287
7 1 0 -2.296497 .000000 -1.013490
8 1 0 -2.035328 .000000 1.463049
9 1 0 .252157 .000000 2.499924
10 1 0 2.290505 .000000 1.027077
11 1 0 2.032099 .000000 -1.468863
12 1 0 -.266797 .000000 -2.497470
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.237093 .679038 .000000
2 6 0 .000000 1.405301 .000000
3 6 0 -1.214018 .723103 .000000
4 6 0 -1.225226 -.701641 .000000
5 6 0 -.023955 -1.405873 .000000
6 6 0 1.226218 -.703543 .000000
7 1 0 2.190172 1.223829 .000000
8 1 0 .054978 2.505391 .000000
9 1 0 -2.149594 1.302244 .000000
10 1 0 -2.199707 -1.212041 .000000
11 1 0 -.050680 -2.507484 .000000
12 1 0 2.154154 -1.290248 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.406011469 A.U. after 12 cycles
Convg = .2758E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.009754618 .000000000 .020581806
2 6 -.014301538 .000000000 -.018892230
3 6 .004001989 .000000000 .001169771
4 6 -.005232437 .000000000 .016461690
5 6 -.005312578 .000000000 -.010692566
6 6 .029716541 .000000000 -.004568614
7 1 -.000839969 .000000000 .000836448
8 1 .004337669 .000000000 .002075885
9 1 .003465137 .000000000 -.001852100
10 1 .000383188 .000000000 -.003976624
11 1 -.003999219 .000000000 -.000958073
12 1 -.002464166 .000000000 -.000185393
-------------------------------------------------------------------
Cartesian Forces: Max .029716541 RMS .008368939
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.290060 .000000 -.576370
2 6 0 -1.129538 .000000 .841685
3 6 0 .143585 .000000 1.400332
4 6 0 1.288515 .000000 .561811
5 6 0 1.141707 .000000 -.820624
6 6 0 -.159512 .000000 -1.403606
7 1 0 -2.299068 .000000 -1.015849
8 1 0 -2.026051 .000000 1.476137
9 1 0 .262340 .000000 2.492727
10 1 0 2.286839 .000000 1.021137
11 1 0 2.029684 .000000 -1.466808
12 1 0 -.262538 .000000 -2.499247
---------------------------------------------------------------------
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -.014704 -1.412268 .000000
2 6 0 1.221509 -.699229 .000000
3 6 0 1.225735 .691062 .000000
4 6 0 .000000 1.406293 .000000
5 6 0 -1.209024 .720043 .000000
6 6 0 -1.224353 -.705721 .000000
7 1 0 -.015052 -2.512831 .000000
8 1 0 2.160999 -1.268108 .000000
9 1 0 2.180005 1.235854 .000000
10 1 0 .022809 2.504979 .000000
11 1 0 -2.155866 1.276414 .000000
12 1 0 -2.187876 -1.237386 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.407064323 A.U. after 14 cycles
Convg = .2002E-08 -V/T = 2.0173
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.000196450 .000000000 .008291133
2 6 -.014111962 .000000000 -.016055760
3 6 .010820800 .000000000 .004179542
4 6 -.000669347 .000000000 .015367479
5 6 -.007622531 .000000000 -.015213078
6 6 .009469940 .000000000 .001764629
7 1 .001430931 .000000000 .001136485
8 1 .000819095 .000000000 .001296613
9 1 .000870048 .000000000 -.000490294
10 1 .000078213 .000000000 -.001310111
11 1 -.000308511 .000000000 -.000733169
12 1 -.000580228 .000000000 .001766532
-------------------------------------------------------------------
Cartesian Forces: Max .016055760 RMS .005990079
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.289202 .000000 -.577230
2 6 0 -1.135537 .000000 .836675
3 6 0 .139880 .000000 1.398953
4 6 0 1.286272 .000000 .565597
5 6 0 1.144823 .000000 -.821013
6 6 0 -.151492 .000000 -1.403430
7 1 0 -2.294597 .000000 -1.017308
8 1 0 -2.025891 .000000 1.482032
9 1 0 .266504 .000000 2.490620
10 1 0 2.288152 .000000 1.017020
11 1 0 2.030465 .000000 -1.473030
12 1 0 -.261867 .000000 -2.495409
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -.010077 -1.411879 .000000
2 6 0 1.222526 -.702350 .000000
3 6 0 1.224157 .691509 .000000
4 6 0 .000000 1.405747 .000000
5 6 0 -1.212528 .718383 .000000
6 6 0 -1.224189 -.702710 .000000
7 1 0 -.008471 -2.509370 .000000
8 1 0 2.171560 -1.257823 .000000
9 1 0 2.172631 1.246637 .000000
10 1 0 .010195 2.504584 .000000
11 1 0 -2.165764 1.266863 .000000
12 1 0 -2.179486 -1.243088 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.407410945 A.U. after 9 cycles
Convg = .4344E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .003206555 .000000000 .006267215
2 6 -.010836381 .000000000 -.010602122
3 6 .011742716 .000000000 .003698230
4 6 .000390096 .000000000 .011133092
5 6 -.006435222 .000000000 -.014085988
6 6 .003357207 .000000000 .004651987
7 1 -.000559811 .000000000 -.000429521
8 1 .000730852 .000000000 -.000702109
9 1 -.000559116 .000000000 -.000436618
10 1 -.000498453 .000000000 .000081894
11 1 -.000588616 .000000000 .001077008
12 1 .000050174 .000000000 -.000653069
-------------------------------------------------------------------
Cartesian Forces: Max .014085988 RMS .004807448
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.287494 .000000 -.575944
2 6 0 -1.139760 .000000 .832185
3 6 0 .139720 .000000 1.399949
4 6 0 1.286060 .000000 .570585
5 6 0 1.145680 .000000 -.822152
6 6 0 -.145514 .000000 -1.401628
7 1 0 -2.293168 .000000 -1.019214
8 1 0 -2.023420 .000000 1.483088
9 1 0 .268850 .000000 2.490341
10 1 0 2.289968 .000000 1.015514
11 1 0 2.027537 .000000 -1.475226
12 1 0 -.262729 .000000 -2.494375
---------------------------------------------------------------------
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.223839 -.701439 .000000
2 6 0 -1.216739 .714401 .000000
3 6 0 .000000 1.406478 .000000
4 6 0 1.223069 .695110 .000000
5 6 0 1.221757 -.704683 .000000
6 6 0 -.005475 -1.409577 .000000
7 1 0 -2.180497 -1.242433 .000000
8 1 0 -2.160697 1.274288 .000000
9 1 0 .020157 2.504304 .000000
10 1 0 2.177804 1.237580 .000000
11 1 0 2.164136 -1.266910 .000000
12 1 0 -.013542 -2.508563 .000000
Keep R1 and R2 integrals in memory in canonical form, NReq= 853085.
SCF Done: E(RB+HF-LYP) = -229.407662416 A.U. after 11 cycles
Convg = .4498E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .001605735 .000000000 .002639443
2 6 -.004383118 .000000000 -.005230866
3 6 .009893921 .000000000 .001252948
4 6 -.000180976 .000000000 .005768532
5 6 -.005787290 .000000000 -.008569960
6 6 -.001176015 .000000000 .002421384
7 1 .000684172 .000000000 -.000244551
8 1 -.001272181 .000000000 -.000577664
9 1 -.001322142 .000000000 .000443100
10 1 -.000250425 .000000000 .001117694
11 1 .001385365 .000000000 .000549608
12 1 .000802955 .000000000 .000430331
-------------------------------------------------------------------
Cartesian Forces: Max .009893921 RMS .002943249
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.286437 .000000 -.574965
2 6 0 -1.141743 .000000 .828844
3 6 0 .142008 .000000 1.400813
4 6 0 1.286751 .000000 .572371
5 6 0 1.143674 .000000 -.825800
6 6 0 -.144949 .000000 -1.400967
7 1 0 -2.289910 .000000 -1.019479
8 1 0 -2.025534 .000000 1.480725
9 1 0 .267651 .000000 2.491631
10 1 0 2.291553 .000000 1.015070
11 1 0 2.027032 .000000 -1.478271
12 1 0 -.264137 .000000 -2.492018
---------------------------------------------------------------------
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.221977 -.701722 .000000
2 6 0 -1.219547 .709523 .000000
3 6 0 .000000 1.408000 .000000
4 6 0 1.222431 .699188 .000000
5 6 0 1.221041 -.706284 .000000
6 6 0 -.003031 -1.408435 .000000
7 1 0 -2.175523 -1.245138 .000000
8 1 0 -2.164555 1.268982 .000000
9 1 0 .015030 2.505927 .000000
10 1 0 2.177482 1.240932 .000000
11 1 0 2.165678 -1.266375 .000000
12 1 0 -.011616 -2.505943 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.407806875 A.U. after 9 cycles
Convg = .3555E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .000631849 .000000000 .001501021
2 6 -.000781362 .000000000 -.000537084
3 6 .006271823 .000000000 -.000516273
4 6 -.000848332 .000000000 .001936898
5 6 -.002654036 .000000000 -.003756613
6 6 -.001395199 .000000000 .001392531
7 1 -.000428562 .000000000 -.000722380
8 1 -.000846084 .000000000 -.000937278
9 1 -.001189392 .000000000 .000412296
10 1 -.000168388 .000000000 .001117814
11 1 .000753344 .000000000 .000844299
12 1 .000654339 .000000000 -.000735232
-------------------------------------------------------------------
Cartesian Forces: Max .006271823 RMS .001491439
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.286332 .000000 -.573201
2 6 0 -1.140738 .000000 .828201
3 6 0 .146063 .000000 1.401869
4 6 0 1.288419 .000000 .572659
5 6 0 1.141078 .000000 -.828583
6 6 0 -.146753 .000000 -1.400600
7 1 0 -2.289842 .000000 -1.018995
8 1 0 -2.026447 .000000 1.476633
9 1 0 .265505 .000000 2.493235
10 1 0 2.292573 .000000 1.016586
11 1 0 2.026465 .000000 -1.477391
12 1 0 -.264741 .000000 -2.492298
---------------------------------------------------------------------
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.219762 .704444 .000000
2 6 0 -1.221328 -.704500 .000000
3 6 0 -.001479 -1.409427 .000000
4 6 0 1.221233 -.704061 .000000
5 6 0 1.221045 .704907 .000000
6 6 0 .000000 1.408298 .000000
7 1 0 -2.171224 1.252608 .000000
8 1 0 -2.169917 -1.256881 .000000
9 1 0 .003326 -2.507299 .000000
10 1 0 2.173530 -1.250435 .000000
11 1 0 2.169353 1.257695 .000000
12 1 0 -.003324 2.506348 .000000
---------------------------------------------------------------------
Convg = .9208E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -.000834522 .000000000 .000405850
2 6 .001150508 .000000000 .000934252
3 6 .002585182 .000000000 -.001554040
4 6 -.001595086 .000000000 .000227610
5 6 -.000783383 .000000000 .000058304
6 6 -.000303062 .000000000 -.000405921
7 1 -.000131873 .000000000 -.000286858
8 1 -.000773314 .000000000 -.000170366
9 1 -.000505128 .000000000 .000443642
10 1 .000148138 .000000000 .000574387
11 1 .000719652 .000000000 .000056017
12 1 .000322889 .000000000 -.000282878
-------------------------------------------------------------------
Cartesian Forces: Max .002585182 RMS .000704382
... cutting ...
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.287901 .000000 -.571883
2 6 0 -1.139254 .000000 .829340
3 6 0 .148459 .000000 1.401534
4 6 0 1.288039 .000000 .571833
5 6 0 1.139224 .000000 -.829431
6 6 0 -.148567 .000000 -1.401444
7 1 0 -2.291710 .000000 -1.017845
8 1 0 -2.027589 .000000 1.475412
9 1 0 .263970 .000000 2.493836
10 1 0 2.291737 .000000 1.017969
11 1 0 2.027439 .000000 -1.475669
12 1 0 -.264199 .000000 -2.493766
---------------------------------------------------------------------
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.220323 .704640 .000000
2 6 0 .000000 1.409148 .000000
3 6 0 1.220477 .704842 .000000
4 6 0 1.220389 -.704785 .000000
5 6 0 -.000068 -1.409181 .000000
6 6 0 -1.220444 -.704704 .000000
7 1 0 -2.171655 1.253715 .000000
8 1 0 -.000500 2.507578 .000000
9 1 0 2.171547 1.254325 .000000
10 1 0 2.171795 -1.253667 .000000
11 1 0 .000227 -2.507612 .000000
12 1 0 -2.171601 -1.254101 .000000
---------------------------------------------------------------------
SCF Done: E(RB+HF-LYP) = -229.407888780 A.U. after 11 cycles
Convg = .1595E-08 -V/T = 2.0174
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .000021922 .000000000 -.000265335
2 6 -.000191710 .000000000 .000134552
3 6 .000255200 .000000000 -.000172381
4 6 -.000270035 .000000000 .000329925
5 6 .000247281 .000000000 -.000022111
6 6 -.000116330 .000000000 -.000023417
7 1 .000030973 .000000000 .000037598
8 1 .000068760 .000000000 .000007259
9 1 .000041400 .000000000 -.000032643
10 1 .000002776 .000000000 -.000050334
11 1 -.000063857 .000000000 -.000000129
12 1 -.000026380 .000000000 .000057017
-------------------------------------------------------------------
Cartesian Forces: Max .000329925 RMS .000117682
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(1,2) 1.4091 -DE/DX = 0.0001 !
! R2 R(1,6) 1.4093 -DE/DX = -0.0001 !
! R3 R(1,7) 1.0984 -DE/DX = 0. !
! R4 R(2,3) 1.4091 -DE/DX = 0.0001 !
! R5 R(2,8) 1.0984 -DE/DX = -0.0001 !
! R6 R(3,4) 1.4096 -DE/DX = -0.0003 !
! R7 R(3,9) 1.0984 -DE/DX = 0. !
! R8 R(4,5) 1.4091 -DE/DX = 0.0001 !
! R9 R(4,10) 1.0984 -DE/DX = 0. !
! R10 R(5,6) 1.4091 -DE/DX = 0.0001 !
! R11 R(5,11) 1.0984 -DE/DX = -0.0001 !
! R12 R(6,12) 1.0984 -DE/DX = -0.0001 !
! A1 A(2,1,6) 120.0033 -DE/DX = 0. !
! A2 A(2,1,7) 120.0096 -DE/DX = 0. !
! A3 A(6,1,7) 119.9871 -DE/DX = 0. !
! A4 A(1,2,3) 120.0134 -DE/DX = -0.0001 !
! A5 A(1,2,8) 119.9723 -DE/DX = 0.0001 !
! A6 A(3,2,8) 120.0142 -DE/DX = 0. !
! A7 A(2,3,4) 119.9846 -DE/DX = 0.0001 !
! A8 A(2,3,9) 119.9945 -DE/DX = 0. !
! A9 A(4,3,9) 120.0209 -DE/DX = -0.0001 !
! A10 A(3,4,5) 119.9953 -DE/DX = 0. !
! A11 A(3,4,10) 119.9778 -DE/DX = 0. !
! A12 A(5,4,10) 120.0269 -DE/DX = -0.0001 !
! A13 A(4,5,6) 120.0121 -DE/DX = 0. !
! A14 A(4,5,11) 119.9764 -DE/DX = 0.0001 !
! A15 A(6,5,11) 120.0116 -DE/DX = 0. !
! A16 A(1,6,5) 119.9913 -DE/DX = 0. !
! A17 A(1,6,12) 120.016 -DE/DX = 0. !
! A18 A(5,6,12) 119.9927 -DE/DX = 0. !
! D1 D(6,1,2,3) 0. -DE/DX = 0. !
! D2 D(6,1,2,8) 180. -DE/DX = 0. !
! D3 D(7,1,2,3) -180. -DE/DX = 0. !
! D4 D(7,1,2,8) 0. -DE/DX = 0. !
! D5 D(2,1,6,5) 0. -DE/DX = 0. !
! D6 D(2,1,6,12) 180. -DE/DX = 0. !
! D7 D(7,1,6,5) 180. -DE/DX = 0. !
! D8 D(7,1,6,12) 0. -DE/DX = 0. !
! D9 D(1,2,3,4) 0. -DE/DX = 0. !
! D10 D(1,2,3,9) 180. -DE/DX = 0. !
! D11 D(8,2,3,4) -180. -DE/DX = 0. !
! D12 D(8,2,3,9) 0. -DE/DX = 0. !
! D13 D(2,3,4,5) 0. -DE/DX = 0. !
! D14 D(2,3,4,10) 180. -DE/DX = 0. !
! D15 D(9,3,4,5) 180. -DE/DX = 0. !
! D16 D(9,3,4,10) 0. -DE/DX = 0. !
! D17 D(3,4,5,6) 0. -DE/DX = 0. !
! D18 D(3,4,5,11) 180. -DE/DX = 0. !
! D19 D(10,4,5,6) 180. -DE/DX = 0. !
! D20 D(10,4,5,11) 0. -DE/DX = 0. !
! D21 D(4,5,6,1) 0. -DE/DX = 0. !
! D22 D(4,5,6,12) 180. -DE/DX = 0. !
! D23 D(11,5,6,1) 180. -DE/DX = 0. !
! D24 D(11,5,6,12) 0. -DE/DX = 0. !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.287892 .000000 -.571874
2 6 0 -1.139246 .000000 .829348
3 6 0 .148467 .000000 1.401543
4 6 0 1.288048 .000000 .571842
5 6 0 1.139232 .000000 -.829422
6 6 0 -.148559 .000000 -1.401435
7 1 0 -2.291702 .000000 -1.017836
8 1 0 -2.027581 .000000 1.475421
9 1 0 .263978 .000000 2.493844
10 1 0 2.291745 .000000 1.017978
11 1 0 2.027447 .000000 -1.475661
12 1 0 -.264191 .000000 -2.493757
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C .000000
2 C 1.409085 .000000
3 C 2.440800 1.409117 .000000
4 C 2.818431 2.440914 1.409627 .000000
5 C 2.440751 2.818329 2.441069 1.409144 .000000
6 C 1.409345 2.440872 2.818672 2.440832 1.409115
7 H 1.098415 2.177211 3.436251 3.916846 3.436104
8 H 2.176822 1.098430 2.177302 3.436546 3.916759
9 H 3.436122 2.177059 1.098392 2.177800 3.436593
10 H 3.916814 3.436172 2.177329 1.098383 2.177423
11 H 3.436322 3.916760 3.436403 2.176919 1.098431
12 H 2.177521 3.436386 3.917097 3.436181 2.177064
6 7 8 9 10
6 C .000000
7 H 2.177202 .000000
8 H 3.436135 2.507208 .000000
9 H 3.917064 4.343202 2.507674 .000000
10 H 3.436371 5.015229 4.343481 2.507991 .000000
11 H 2.177272 4.343346 5.015190 4.343592 2.507605
12 H 1.098425 2.507816 4.343261 5.015489 4.343396
11 12
11 H .000000
12 H 2.507613 .000000
Stoichiometry C6H6
Framework group CS[SG(C6H6)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.220323 .704640 .000000
2 6 0 .000000 1.409148 .000000
3 6 0 1.220477 .704842 .000000
4 6 0 1.220389 -.704785 .000000
5 6 0 -.000068 -1.409181 .000000
6 6 0 -1.220444 -.704704 .000000
7 1 0 -2.171655 1.253715 .000000
8 1 0 -.000500 2.507578 .000000
9 1 0 2.171547 1.254325 .000000
10 1 0 2.171795 -1.253667 .000000
11 1 0 .000227 -2.507612 .000000
12 1 0 -2.171601 -1.254101 .000000
---------------------------------------------------------------------
Rotational constants (GHZ): 5.5842576 5.5834890 2.7919367
Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A")
Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -10.00629 -10.00593 -10.00592 -10.00527 -10.00526
Alpha occ. eigenvalues -- -10.00478 -.79960 -.69645 -.69637 -.55662
Alpha occ. eigenvalues -- -.55653 -.47847 -.42362 -.39064 -.37577
Alpha occ. eigenvalues -- -.37572 -.30973 -.29696 -.29683 -.19235
Alpha occ. eigenvalues -- -.19225
Alpha virt. eigenvalues -- .08906 .08920 .25009 .33941 .39362
Alpha virt. eigenvalues -- .39377 .44512 .45615 .45633 .58142
Alpha virt. eigenvalues -- .58158 .58995 .59027 .74246 .79642
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.804367 .500664 -.028552 -.011274 -.028561 .500583
2 C .500664 4.804306 .500682 -.028552 -.011267 -.028550
3 C -.028552 .500682 4.804426 .500459 -.028539 -.011266
4 C -.011274 -.028552 .500459 4.804434 .500684 -.028550
5 C -.028561 -.011267 -.028539 .500684 4.804301 .500653
6 C .500583 -.028550 -.011266 -.028550 .500653 4.804354
7 H .388670 -.024870 .001357 .000032 .001357 -.024879
8 H -.024897 .388664 -.024863 .001356 .000032 .001357
9 H .001357 -.024884 .388670 -.024843 .001354 .000032
10 H .000033 .001356 -.024878 .388668 -.024858 .001356
11 H .001357 .000032 .001357 -.024891 .388661 -.024866
12 H -.024855 .001356 .000032 .001357 -.024883 .388669
7 8 9 10 11 12
1 C .388670 -.024897 .001357 .000033 .001357 -.024855
2 C -.024870 .388664 -.024884 .001356 .000032 .001356
3 C .001357 -.024863 .388670 -.024878 .001357 .000032
4 C .000032 .001356 -.024843 .388668 -.024891 .001357
5 C .001357 .000032 .001354 -.024858 .388661 -.024883
6 C -.024879 .001357 .000032 .001356 -.024866 .388669
7 H .586481 -.003497 -.000032 .000002 -.000032 -.003489
8 H -.003497 .586507 -.003492 -.000032 .000002 -.000032
9 H -.000032 -.003492 .586437 -.003484 -.000032 .000002
10 H .000002 -.000032 -.003484 .586455 -.003493 -.000032
11 H -.000032 .000002 -.000032 -.003493 .586500 -.003493
12 H -.003489 -.000032 .000002 -.000032 -.003493 .586456
Total atomic charges:
1
1 C -.078892
2 C -.078936
3 C -.078886
4 C -.078882
5 C -.078934
6 C -.078894
7 H .078900
8 H .078894
9 H .078914
10 H .078906
11 H .078898
12 H .078912
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C .000007
2 C -.000042
3 C .000028
4 C .000024
5 C -.000036
6 C .000018
7 H .000000
8 H .000000
9 H .000000
10 H .000000
11 H .000000
12 H .000000
Sum of Mulliken charges= .00000
Electronic spatial extent (au): <R**2>= 461.2620
Charge= .0000 electrons
Dipole moment (Debye):
X= .0001 Y= .0000 Z= .0000 Tot= .0001
Quadrupole moment (Debye-Ang):
XX= -30.3009 YY= -30.3015 ZZ= -35.1853
XY= .0003 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= .0013 YYY= .0005 ZZZ= .0000 XYY= -.0006
XXY= .0002 XXZ= .0000 XZZ= -.0001 YZZ= .0001
YYZ= .0000 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -257.9243 YYYY= -257.9530 ZZZZ= -28.5979 XXXY= -.0013
XXXZ= .0000 YYYX= -.0072 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -85.9736 XXZZ= -54.6563 YYZZ= -54.6603
XXYZ= .0000 YYXZ= .0000 ZZXY= -.0020
N-N= 2.013231756322E+02 E-N=-9.334409434559E+02 KE= 2.254910638781E+02
Symmetry A' KE= 2.180186910171E+02
Symmetry A" KE= 7.472372860987E+00
Atom 3 needs variable 1= 1.4091173188 but is 1.4090849304
Input z-matrix variables are not compatible with final structure.
1\1\GINC-STUFF\FOpt\RB3LYP\STO-3G\C6H6\TONE\21-Feb-2003\0\\# B3LYP STO
-3G OPT\\Optimization and Mulliken Population of BENZENE (C6H6)\\0,1\C
,-1.2878923359,0.,-0.5718741246\C,-1.1392456583,0.,0.8293483796\C,0.14
84674499,0.,1.4015429\C,1.2880477719,0.,0.5718419584\C,1.1392321092,0.
,-0.8294220522\C,-0.1485589543,0.,-1.4014352318\H,-2.2917018458,0.,-1.
0178363342\H,-2.0275805898,0.,1.4754207275\H,0.2639784974,0.,2.4938444
491\H,2.29174519,0.,1.0179776844\H,2.0274471941,0.,-1.4756605774\H,-0.
2641907403,0.,-2.4937569254\\Version=x86-Linux-G98RevA.5\State=1-A'\HF
=-229.4078888\RMSD=1.595e-09\RMSF=1.177e-04\Dipole=0.0000127,0.,0.0000
459\PG=CS [SG(C6H6)]\\@
ONLY A FOOL KNOWS EVERYTHING.
-- THE CHEMIST ANALYST, SEPTEMBER 1946
Job cpu time: 0 days 0 hours 39 minutes 17.6 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
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