1
******************************************************************************
2
tstart called on tool.chemistry.gatech.edu
3
Wed Sep 8 05:04:32 2004
10
LABEL = CL3 c7h7cl+ at sto-3g scf level
15
Parsed basis sets from /home/tool/evaleev/psi3/stable/psi3/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
CARBON -0.437096848100 5.625748726700 1.044888449900
21
CARBON -0.160495891200 2.972364804600 0.637174537000
22
CARBON -2.368066454600 1.396029110700 0.431338338900
23
CARBON 2.325032872000 1.881581984300 0.455709774600
24
CARBON -2.123859054300 -1.121028888600 0.071006541500
25
CARBON 2.605036821300 -0.631769367600 0.095570256500
26
CARBON 0.394888937800 -2.354807004600 -0.174427648000
27
HYDROGEN -2.271152598000 6.472536099200 1.194677796700
28
HYDROGEN 1.183151605100 6.829910203400 1.212321816300
29
HYDROGEN -4.198782305200 2.240942458500 0.590294023700
30
HYDROGEN 3.942261325100 3.083228999800 0.632576702600
31
HYDROGEN -3.753882747000 -2.316252270700 -0.060103248600
32
HYDROGEN 4.446491712600 -1.467822502100 -0.017498921100
33
CHLORINE 0.644858871800 -4.894469932500 2.290476812800
34
HYDROGEN 0.510889785800 -3.387664021200 -1.934317295800
37
-Rotational constants (cm-1) :
38
A = 0.13941 B = 0.03561 C = 0.03095
39
It is an asymmetric top.
41
-Geometry after Center-of-Mass shift and reorientation (a.u.):
43
------------ ----------------- ----------------- -----------------
44
CARBON 6.114069769828 0.000029576935 -0.949588731869
45
CARBON 3.521246573014 -0.000012908347 -0.200954755588
46
CARBON 2.216677095581 -2.359119777465 0.164125798999
47
CARBON 2.216672263432 2.359093533642 0.164137725698
48
CARBON -0.244500025229 -2.377109003991 0.847749085720
49
CARBON -0.244502660863 2.377092764678 0.847754374061
50
CARBON -1.685242176087 -0.000006619090 1.295168503092
51
HYDROGEN 7.115993654035 -1.736345261342 -1.240100603633
52
HYDROGEN 7.116016487942 1.736441083589 -1.239798479936
53
HYDROGEN 3.215230666512 -4.092317983945 -0.135174624812
54
HYDROGEN 3.215227249299 4.092291098524 -0.135160571803
55
HYDROGEN -1.241326941832 -4.122136171258 1.100617100266
56
HYDROGEN -1.241327434166 4.122121798907 1.100617262500
57
CHLORINE -4.533947359167 0.000009873566 -0.819779613468
58
HYDROGEN -2.488709752201 -0.000010969238 3.174503821769
61
-SYMMETRY INFORMATION:
62
Computational point group is C1
63
Number of irr. rep. = 1
65
Number of unique atoms = 15
70
-Basis set on unique center 1:
71
( (S ( 71.61683700 0.15432897)
72
( 13.04509600 0.53532814)
73
( 3.53051220 0.44463454) )
74
(S ( 2.94124940 -0.09996723)
75
( 0.68348310 0.39951283)
76
( 0.22228990 0.70011547) )
77
(P ( 2.94124940 0.15591627)
78
( 0.68348310 0.60768372)
79
( 0.22228990 0.39195739) )
82
-Basis set on unique center 2:
83
( (S ( 71.61683700 0.15432897)
84
( 13.04509600 0.53532814)
85
( 3.53051220 0.44463454) )
86
(S ( 2.94124940 -0.09996723)
87
( 0.68348310 0.39951283)
88
( 0.22228990 0.70011547) )
89
(P ( 2.94124940 0.15591627)
90
( 0.68348310 0.60768372)
91
( 0.22228990 0.39195739) )
94
-Basis set on unique center 3:
95
( (S ( 71.61683700 0.15432897)
96
( 13.04509600 0.53532814)
97
( 3.53051220 0.44463454) )
98
(S ( 2.94124940 -0.09996723)
99
( 0.68348310 0.39951283)
100
( 0.22228990 0.70011547) )
101
(P ( 2.94124940 0.15591627)
102
( 0.68348310 0.60768372)
103
( 0.22228990 0.39195739) )
106
-Basis set on unique center 4:
107
( (S ( 71.61683700 0.15432897)
108
( 13.04509600 0.53532814)
109
( 3.53051220 0.44463454) )
110
(S ( 2.94124940 -0.09996723)
111
( 0.68348310 0.39951283)
112
( 0.22228990 0.70011547) )
113
(P ( 2.94124940 0.15591627)
114
( 0.68348310 0.60768372)
115
( 0.22228990 0.39195739) )
118
-Basis set on unique center 5:
119
( (S ( 71.61683700 0.15432897)
120
( 13.04509600 0.53532814)
121
( 3.53051220 0.44463454) )
122
(S ( 2.94124940 -0.09996723)
123
( 0.68348310 0.39951283)
124
( 0.22228990 0.70011547) )
125
(P ( 2.94124940 0.15591627)
126
( 0.68348310 0.60768372)
127
( 0.22228990 0.39195739) )
130
-Basis set on unique center 6:
131
( (S ( 71.61683700 0.15432897)
132
( 13.04509600 0.53532814)
133
( 3.53051220 0.44463454) )
134
(S ( 2.94124940 -0.09996723)
135
( 0.68348310 0.39951283)
136
( 0.22228990 0.70011547) )
137
(P ( 2.94124940 0.15591627)
138
( 0.68348310 0.60768372)
139
( 0.22228990 0.39195739) )
142
-Basis set on unique center 7:
143
( (S ( 71.61683700 0.15432897)
144
( 13.04509600 0.53532814)
145
( 3.53051220 0.44463454) )
146
(S ( 2.94124940 -0.09996723)
147
( 0.68348310 0.39951283)
148
( 0.22228990 0.70011547) )
149
(P ( 2.94124940 0.15591627)
150
( 0.68348310 0.60768372)
151
( 0.22228990 0.39195739) )
154
-Basis set on unique center 8:
155
( (S ( 3.42525091 0.15432897)
156
( 0.62391373 0.53532814)
157
( 0.16885540 0.44463454) )
160
-Basis set on unique center 9:
161
( (S ( 3.42525091 0.15432897)
162
( 0.62391373 0.53532814)
163
( 0.16885540 0.44463454) )
166
-Basis set on unique center 10:
167
( (S ( 3.42525091 0.15432897)
168
( 0.62391373 0.53532814)
169
( 0.16885540 0.44463454) )
172
-Basis set on unique center 11:
173
( (S ( 3.42525091 0.15432897)
174
( 0.62391373 0.53532814)
175
( 0.16885540 0.44463454) )
178
-Basis set on unique center 12:
179
( (S ( 3.42525091 0.15432897)
180
( 0.62391373 0.53532814)
181
( 0.16885540 0.44463454) )
184
-Basis set on unique center 13:
185
( (S ( 3.42525091 0.15432897)
186
( 0.62391373 0.53532814)
187
( 0.16885540 0.44463454) )
190
-Basis set on unique center 14:
191
( (S ( 601.34561400 0.15432897)
192
( 109.53585400 0.53532814)
193
( 29.64467690 0.44463454) )
194
(S ( 38.96041890 -0.09996723)
195
( 9.05356348 0.39951283)
196
( 2.94449983 0.70011547) )
197
(S ( 2.12938649 -0.21962037)
198
( 0.59409343 0.22559543)
199
( 0.23252414 0.90039843) )
200
(P ( 38.96041890 0.15591627)
201
( 9.05356348 0.60768372)
202
( 2.94449983 0.39195739) )
203
(P ( 2.12938649 0.01058760)
204
( 0.59409343 0.59516700)
205
( 0.23252414 0.46200101) )
208
-Basis set on unique center 15:
209
( (S ( 3.42525091 0.15432897)
210
( 0.62391373 0.53532814)
211
( 0.16885540 0.44463454) )
215
-BASIS SET INFORMATION:
216
Total number of shells = 33
217
Number of primitives = 99
226
-Unique atoms in the canonical coordinate system (a.u.):
228
------------ ----------------- ----------------- -----------------
229
CARBON 6.114069769828 0.000029576935 -0.949588731869
230
CARBON 3.521246573014 -0.000012908347 -0.200954755588
231
CARBON 2.216677095581 -2.359119777465 0.164125798999
232
CARBON 2.216672263432 2.359093533642 0.164137725698
233
CARBON -0.244500025229 -2.377109003991 0.847749085720
234
CARBON -0.244502660863 2.377092764678 0.847754374061
235
CARBON -1.685242176087 -0.000006619090 1.295168503092
236
HYDROGEN 7.115993654035 -1.736345261342 -1.240100603633
237
HYDROGEN 7.116016487942 1.736441083589 -1.239798479936
238
HYDROGEN 3.215230666512 -4.092317983945 -0.135174624812
239
HYDROGEN 3.215227249299 4.092291098524 -0.135160571803
240
HYDROGEN -1.241326941832 -4.122136171258 1.100617100266
241
HYDROGEN -1.241327434166 4.122121798907 1.100617262500
242
CHLORINE -4.533947359167 0.000009873566 -0.819779613468
243
HYDROGEN -2.488709752201 -0.000010969238 3.174503821769
246
-Geometry in the canonical coordinate system (a.u.):
248
------------ ----------------- ----------------- -----------------
249
CARBON 6.114069769828 0.000029576935 -0.949588731869
250
CARBON 3.521246573014 -0.000012908347 -0.200954755588
251
CARBON 2.216677095581 -2.359119777465 0.164125798999
252
CARBON 2.216672263432 2.359093533642 0.164137725698
253
CARBON -0.244500025229 -2.377109003991 0.847749085720
254
CARBON -0.244502660863 2.377092764678 0.847754374061
255
CARBON -1.685242176087 -0.000006619090 1.295168503092
256
HYDROGEN 7.115993654035 -1.736345261342 -1.240100603633
257
HYDROGEN 7.116016487942 1.736441083589 -1.239798479936
258
HYDROGEN 3.215230666512 -4.092317983945 -0.135174624812
259
HYDROGEN 3.215227249299 4.092291098524 -0.135160571803
260
HYDROGEN -1.241326941832 -4.122136171258 1.100617100266
261
HYDROGEN -1.241327434166 4.122121798907 1.100617262500
262
CHLORINE -4.533947359167 0.000009873566 -0.819779613468
263
HYDROGEN -2.488709752201 -0.000010969238 3.174503821769
266
-Geometry in the canonical coordinate system (Angstrom):
268
------------ ----------------- ----------------- -----------------
269
CARBON 3.235426620992 0.000015651441 -0.502500752812
270
CARBON 1.863363574558 -0.000006830804 -0.106340684735
271
CARBON 1.173015087361 -1.248392513900 0.086851638804
272
CARBON 1.173012530298 1.248378626267 0.086857950142
273
CARBON -0.129383850731 -1.257912003305 0.448609529024
274
CARBON -0.129385245449 1.257903409830 0.448612327493
275
CARBON -0.891791818641 -0.000003502672 0.685373705458
276
HYDROGEN 3.765621945744 -0.918834408711 -0.656233025914
277
HYDROGEN 3.765634028928 0.918885115664 -0.656073148927
278
HYDROGEN 1.701426919005 -2.165561572777 -0.071531336093
279
HYDROGEN 1.701425110694 2.165547345624 -0.071523899560
280
HYDROGEN -0.656881976188 -2.181340679109 0.582421529321
281
HYDROGEN -0.656882236720 2.181333073589 0.582421615172
282
CHLORINE -2.399261790635 0.000005224866 -0.433808720641
283
HYDROGEN -1.316968580229 -0.000005804671 1.679875199344
286
-Geometry in the reference coordinate system (a.u.):
288
------------ ----------------- ----------------- -----------------
289
CARBON 6.114069769828 0.000029576935 -0.949588731869
290
CARBON 3.521246573014 -0.000012908347 -0.200954755588
291
CARBON 2.216677095581 -2.359119777465 0.164125798999
292
CARBON 2.216672263432 2.359093533642 0.164137725698
293
CARBON -0.244500025229 -2.377109003991 0.847749085720
294
CARBON -0.244502660863 2.377092764678 0.847754374061
295
CARBON -1.685242176087 -0.000006619090 1.295168503092
296
HYDROGEN 7.115993654035 -1.736345261342 -1.240100603633
297
HYDROGEN 7.116016487942 1.736441083589 -1.239798479936
298
HYDROGEN 3.215230666512 -4.092317983945 -0.135174624812
299
HYDROGEN 3.215227249299 4.092291098524 -0.135160571803
300
HYDROGEN -1.241326941832 -4.122136171258 1.100617100266
301
HYDROGEN -1.241327434166 4.122121798907 1.100617262500
302
CHLORINE -4.533947359167 0.000009873566 -0.819779613468
303
HYDROGEN -2.488709752201 -0.000010969238 3.174503821769
306
--------------------------------------------------------------------------
308
Nuclear Repulsion Energy (a.u.) = 392.930927131202
310
-The Interatomic Distances in angstroms:
315
2 1.4281106 0.0000000
316
3 2.4818140 1.4395732 0.0000000
317
4 2.4817949 1.4395751 2.4967711 0.0000000
318
5 3.7160385 2.4210199 1.3517405 2.8475592 0.0000000
319
6 3.7160270 2.4210243 2.8475668 1.3517385 2.5158154 0.0000000
320
7 4.2947617 2.8666519 2.4859870 2.4859799 1.4898513 1.4898488 0.0000000
321
8 1.0719264 2.1829367 2.7170561 3.4598584 4.0628464 4.5967327 4.9331189 0.0000000
322
9 1.0719261 2.1829341 3.4598703 2.7170202 4.5967308 4.0628117 4.9330976 1.8377195 0.0000000
323
10 2.6886083 2.1718799 1.0702819 3.4582216 2.1086115 3.9169548 3.4622724 2.4813516 3.7571866 0.0000000
324
11 2.6885738 2.1718796 3.4582200 1.0702818 3.9169470 2.1086075 3.4622649 3.7571537 2.4812946 4.3311089
325
12 4.5918883 3.4035641 2.1129375 3.9188100 1.0718584 3.4820335 2.1963637 4.7630587 5.5411115 2.4473504
326
13 4.5918700 3.4035682 3.9188176 2.1129369 3.4820349 1.0718584 2.1963631 5.5411052 4.7630131 4.9884637
327
14 5.6351071 4.2751854 3.8197835 3.8197740 2.7410515 2.7410426 1.8775077 6.2369488 6.2369610 4.6515129
328
15 5.0484717 3.6476129 3.2087711 3.2087651 2.1233701 2.1233695 1.0815769 5.6687189 5.6686740 4.1070388
332
12 4.9884559 0.0000000
333
13 2.4473470 4.3626738 0.0000000
334
14 4.6515004 2.9710068 2.9709934 0.0000000
335
15 4.1070330 2.5294942 2.5294975 2.3746617 0.0000000
337
Note: To print *all* bond angles, out-of-plane
338
angles, and torsion angles set print = 3
341
******************************************************************************
342
tstop called on tool.chemistry.gatech.edu
343
Wed Sep 8 05:04:32 2004
345
user time = 0.03 seconds = 0.00 minutes
346
system time = 0.00 seconds = 0.00 minutes
347
total time = 0 seconds = 0.00 minutes
348
******************************************************************************
349
tstart called on tool.chemistry.gatech.edu
350
Wed Sep 8 05:04:32 2004
352
--------------------------------------------
353
CINTS: An integrals program written in C
354
Justin T. Fermann and Edward F. Valeev
355
--------------------------------------------
360
Integral tolerance = 1e-15
361
Max. memory to use = 8000000 double words
362
Number of threads = 1
363
LIBINT's real type length = 64 bit
365
-CALCULATION CONSTANTS:
366
Label = CL3 c7h7cl+ at sto-3g scf level
368
Number of atomic orbitals = 51
369
Number of symmetry orbitals = 51
370
Maximum AM in the basis = 1
372
-SYMMETRY INFORMATION;
373
Computational point group = C1
376
Wrote 792529 two-electron integrals to IWL file 33
378
******************************************************************************
379
tstop called on tool.chemistry.gatech.edu
380
Wed Sep 8 05:04:36 2004
382
user time = 3.76 seconds = 0.06 minutes
383
system time = 0.04 seconds = 0.00 minutes
384
total time = 4 seconds = 0.07 minutes
385
******************************************************************************
386
tstart called on tool.chemistry.gatech.edu
387
Wed Sep 8 05:04:36 2004
390
------------------------------------------
392
CSCF3.0: An SCF program written in C
394
Written by too many people to mention here
396
------------------------------------------
398
Cannot check consistency of the multiplicity
400
and number of electrons, double check
403
label = CL3 c7h7cl+ at sto-3g scf level
414
nuclear repulsion energy 392.9309271312023
415
first run, so defaulting to core-hamiltonian guess
417
level shift = 1.000000
418
diis scale factor = 1.020000
419
iterations before extrapolation = 0
420
4 error matrices will be kept
422
using buffered io, 3 buffers, each 3519216 bytes in size
424
The lowest eigenvalue of the overlap matrix was 1.775523e-01
427
Using DOCC and SOCC to
428
determine occupations
436
open-shell energy coeffs
437
open shell pair alpha beta
438
1 1 0.000000 -1.000000
439
reading integrals in the IWL format from files 33,35,36,37
441
836822 integrals written to file92 in 6 buffers
442
18769 integrals written to file93 in 1 buffers
443
wrote 0 integrals to file92
445
iter total energy delta E delta P diiser
446
1 -687.6307029044 1.080562e+03 0.000000e+00 0.000000e+00
447
2 -690.1339529044 2.503250e+00 1.876891e-02 7.127089e-01
448
3 -702.6276289241 1.249368e+01 8.124309e-03 5.939245e-01
449
4 -706.0449517281 3.417323e+00 2.139736e-03 8.553813e-01
450
5 -708.9424260802 2.897474e+00 1.725983e-03 7.518400e-01
451
6 -692.2920727235 -1.665035e+01 1.339632e-02 7.663388e-01
452
7 -718.9633156547 2.667124e+01 1.075975e-02 1.009795e+00
453
8 -719.5096086568 5.462930e-01 1.102104e-03 2.362194e-01
454
9 -719.7450979313 2.354893e-01 6.851428e-04 1.812703e-01
455
10 -719.8677852334 1.226873e-01 5.048104e-04 1.138224e-01
456
11 -719.9137697776 4.598454e-02 2.932851e-04 6.463196e-02
457
12 -719.9435313697 2.976159e-02 2.510271e-04 4.558505e-02
458
13 -719.9786745091 3.514314e-02 2.662338e-04 3.224264e-02
459
14 -720.0082897029 2.961519e-02 1.858824e-04 3.694961e-02
460
15 -720.0391263632 3.083666e-02 1.719454e-04 2.991831e-02
461
16 -720.0680055209 2.887916e-02 1.544656e-04 3.540819e-02
462
17 -720.0903568255 2.235130e-02 1.175565e-04 3.700272e-02
463
18 -720.1102123161 1.985549e-02 1.049665e-04 3.480768e-02
464
19 -720.1342886979 2.407638e-02 1.328662e-04 3.334305e-02
465
20 -720.1636066430 2.931795e-02 1.876027e-04 3.413994e-02
466
21 -720.1847028682 2.109623e-02 1.854153e-04 2.599373e-02
467
22 -720.1947493855 1.004652e-02 1.405344e-04 2.131618e-02
468
23 -720.1986841153 3.934730e-03 9.505944e-05 1.216365e-02
469
24 -720.2001860563 1.501941e-03 6.372793e-05 5.836588e-03
470
25 -720.2008220558 6.359995e-04 4.465212e-05 5.297970e-03
471
26 -720.2011588020 3.367462e-04 3.628679e-05 4.487386e-03
472
27 -720.2013312022 1.724002e-04 2.939421e-05 3.561187e-03
473
28 -720.2013994694 6.826724e-05 1.973870e-05 2.693980e-03
474
29 -720.2014247192 2.524972e-05 1.131459e-05 1.996592e-03
475
30 -720.2014368763 1.215712e-05 6.421385e-06 1.466495e-03
476
31 -720.2014442105 7.334251e-06 4.483401e-06 1.064767e-03
477
32 -720.2014488088 4.598227e-06 3.615670e-06 7.622997e-04
478
33 -720.2014518480 3.039263e-06 3.028315e-06 5.428806e-04
479
34 -720.2014538399 1.991918e-06 2.551634e-06 3.868480e-04
480
35 -720.2014549565 1.116528e-06 1.983017e-06 2.770129e-04
481
36 -720.2014554733 5.168713e-07 1.344314e-06 2.011913e-04
482
37 -720.2014557100 2.366930e-07 8.509331e-07 1.516669e-04
483
38 -720.2014558462 1.361752e-07 5.994260e-07 1.226852e-04
484
39 -720.2014559441 9.786277e-08 5.317005e-07 9.962617e-05
485
40 -720.2014560140 6.996947e-08 5.015016e-07 8.088737e-05
486
41 -720.2014560580 4.394178e-08 4.257069e-07 6.532370e-05
487
42 -720.2014560834 2.539423e-08 3.222340e-07 5.230218e-05
488
43 -720.2014560972 1.382227e-08 2.249145e-07 4.160529e-05
489
44 -720.2014561042 7.036533e-09 1.486069e-07 3.309742e-05
490
45 -720.2014561080 3.808282e-09 1.021346e-07 2.635266e-05
491
46 -720.2014561105 2.512252e-09 8.319428e-08 2.106938e-05
492
47 -720.2014561124 1.835133e-09 7.644568e-08 1.695902e-05
493
48 -720.2014561136 1.253056e-09 6.738136e-08 1.368831e-05
494
49 -720.2014561144 7.692051e-10 5.339465e-08 1.101656e-05
495
50 -720.2014561149 4.463345e-10 3.953292e-08 8.830955e-06
496
51 -720.2014561151 2.469278e-10 2.805008e-08 7.082286e-06
497
52 -720.2014561152 1.409717e-10 2.032243e-08 5.687658e-06
498
53 -720.2014561153 9.663381e-11 1.667097e-08 4.569362e-06
499
54 -720.2014561154 7.457857e-11 1.549828e-08 3.673969e-06
500
55 -720.2014561155 5.320544e-11 1.425962e-08 2.945067e-06
501
56 -720.2014561155 3.592504e-11 1.178466e-08 2.337517e-06
502
57 -720.2014561155 1.932676e-11 8.991662e-09 1.834738e-06
503
58 -720.2014561155 1.205080e-11 6.233406e-09 1.435389e-06
504
59 -720.2014561155 5.456968e-12 4.054415e-09 1.123904e-06
505
60 -720.2014561155 3.637979e-12 2.941533e-09 8.833438e-07
506
61 -720.2014561155 2.046363e-12 2.656393e-09 7.009019e-07
507
62 -720.2014561155 2.501110e-12 2.517047e-09 5.607629e-07
508
63 -720.2014561155 9.094947e-13 2.103610e-09 4.485276e-07
509
64 -720.2014561155 1.364242e-12 1.594020e-09 3.572604e-07
510
65 -720.2014561155 -2.273737e-13 1.173667e-09 2.847508e-07
511
66 -720.2014561155 6.821210e-13 8.480994e-10 2.286346e-07
512
67 -720.2014561155 -9.094947e-13 6.361809e-10 1.836928e-07
513
68 -720.2014561155 4.547474e-13 5.439048e-10 1.475836e-07
514
69 -720.2014561155 4.547474e-13 5.136841e-10 1.186306e-07
515
70 -720.2014561155 4.547474e-13 4.589940e-10 9.482957e-08
516
71 -720.2014561155 0.000000e+00 3.656037e-10 7.495109e-08
517
72 -720.2014561155 -4.547474e-13 2.698136e-10 5.871417e-08
518
73 -720.2014561155 4.547474e-13 1.827173e-10 4.600464e-08
519
74 -720.2014561156 4.547474e-13 1.226866e-10 3.613484e-08
520
75 -720.2014561155 -4.547474e-13 9.718116e-11 2.855779e-08
521
76 -720.2014561155 2.273737e-13 9.151508e-11 2.277837e-08
522
77 -720.2014561155 -1.818989e-12 8.436614e-11 1.824131e-08
523
78 -720.2014561155 9.094947e-13 6.793169e-11 1.454749e-08
524
79 -720.2014561155 -1.136868e-12 5.109971e-11 1.154512e-08
525
80 -720.2014561155 -4.547474e-13 3.707609e-11 9.191966e-09
526
81 -720.2014561156 3.183231e-12 2.646011e-11 7.355748e-09
527
82 -720.2014561155 -1.136868e-12 2.033207e-11 5.887390e-09
528
83 -720.2014561155 -4.547474e-13 1.816345e-11 4.721225e-09
529
84 -720.2014561155 9.094947e-13 1.714656e-11 3.788458e-09
530
85 -720.2014561155 -2.955858e-12 1.466175e-11 3.018765e-09
531
86 -720.2014561155 1.136868e-12 1.131522e-11 2.381908e-09
532
87 -720.2014561155 1.818989e-12 8.143315e-12 1.871376e-09
533
88 -720.2014561156 2.273737e-13 5.513754e-12 1.475001e-09
534
89 -720.2014561156 4.547474e-13 3.912813e-12 1.166195e-09
535
90 -720.2014561155 -2.046363e-12 3.333003e-12 9.279435e-10
536
91 -720.2014561155 6.821210e-13 3.173850e-12 7.433204e-10
537
92 -720.2014561155 -1.818989e-12 2.809790e-12 5.949634e-10
538
93 -720.2014561155 1.136868e-12 2.204983e-12 4.731270e-10
539
94 -720.2014561155 1.136868e-12 1.640431e-12 3.747242e-10
540
95 -720.2014561155 0.000000e+00 1.165350e-12 2.980593e-10
541
96 -720.2014561155 0.000000e+00 8.294587e-13 2.376656e-10
542
97 -720.2014561155 -1.136868e-12 6.663555e-13 1.898231e-10
543
98 -720.2014561155 -9.094947e-13 6.181839e-13 1.521449e-10
544
99 -720.2014561155 1.136868e-12 5.708865e-13 1.218639e-10
545
100 -720.2014561155 -4.547474e-13 4.673596e-13 9.685296e-11
546
101 -720.2014561155 9.094947e-13 3.523584e-13 7.637794e-11
547
102 -720.2014561155 -1.136868e-12 2.488978e-13 6.022934e-11
548
103 -720.2014561155 6.821210e-13 1.704184e-13 4.767989e-11
549
104 -720.2014561155 4.547474e-13 1.284367e-13 3.787078e-11
550
105 -720.2014561155 -4.547474e-13 1.154061e-13 3.026311e-11
551
106 -720.2014561155 6.821210e-13 1.089830e-13 2.427467e-11
552
107 -720.2014561155 -2.273737e-13 9.249494e-14 1.938649e-11
553
108 -720.2014561155 6.821210e-13 7.115871e-14 1.537047e-11
554
109 -720.2014561155 -9.094947e-13 5.195676e-14 1.216303e-11
555
110 -720.2014561155 -1.136868e-12 3.627021e-14 9.666311e-12
556
111 -720.2014561155 1.136868e-12 2.633784e-14 7.694059e-12
557
112 -720.2014561155 -1.136868e-12 2.236572e-14 6.145221e-12
558
113 -720.2014561155 1.136868e-12 2.115780e-14 4.926592e-12
559
114 -720.2014561155 -6.821210e-13 1.882323e-14 3.938515e-12
560
115 -720.2014561155 1.136868e-12 1.487527e-14 3.123290e-12
561
116 -720.2014561155 -1.136868e-12 1.099546e-14 2.463877e-12
562
117 -720.2014561155 1.136868e-12 7.658540e-15 1.948949e-12
564
WFN is SCF so no rotation
566
Orbital energies (a.u.):
568
Doubly occupied orbitals
569
1A -103.882642 2A -11.372340 3A -11.344390
570
4A -11.320485 5A -11.320413 6A -11.296090
571
7A -11.272102 8A -11.272058 9A -10.561397
572
10A -8.005662 11A -7.999668 12A -7.999558
573
13A -1.354567 14A -1.264804 15A -1.214760
574
16A -1.168299 17A -1.077591 18A -1.012550
575
19A -0.987045 20A -0.880789 21A -0.840183
576
22A -0.838325 23A -0.785174 24A -0.774130
577
25A -0.745915 26A -0.730524 27A -0.673072
578
28A -0.665957 29A -0.614099 30A -0.569237
579
31A -0.557067 32A -0.531873
581
Singly occupied orbitals
585
34A -0.107696 35A 0.055775 36A 0.113330
586
37A 0.226682 38A 0.356718 39A 0.388320
587
40A 0.392176 41A 0.437068 42A 0.437339
588
43A 0.449964 44A 0.507162 45A 0.522798
589
46A 0.586437 47A 0.611526 48A 0.674857
590
49A 0.689632 50A 0.810057 51A 0.836067
593
SCF total energy = -720.201456115549
594
kinetic energy = 709.071268076341
595
nuc. attr. energy = -2464.912434178222
596
elec. rep. energy = 1035.639709986331
597
potential energy = -1429.272724191891
598
virial theorem = 1.984545729608
599
wavefunction norm = 1.000000000000
600
******************************************************************************
601
tstop called on tool.chemistry.gatech.edu
602
Wed Sep 8 05:04:42 2004
604
user time = 3.35 seconds = 0.06 minutes
605
system time = 2.79 seconds = 0.05 minutes
606
total time = 6 seconds = 0.10 minutes
607
******************************************************************************
608
tstart called on tool.chemistry.gatech.edu
609
Wed Sep 8 05:04:42 2004
611
--------------------------------------------
612
CINTS: An integrals program written in C
613
Justin T. Fermann and Edward F. Valeev
614
--------------------------------------------
619
Integral tolerance = 1e-15
620
Max. memory to use = 8000000 double words
621
Number of threads = 1
622
LIBINT's real type length = 64 bit
624
-CALCULATION CONSTANTS:
625
Label = CL3 c7h7cl+ at sto-3g scf level
627
Number of atomic orbitals = 51
628
Number of symmetry orbitals = 51
629
Maximum AM in the basis = 1
631
-SYMMETRY INFORMATION;
632
Computational point group = C1
634
Rotational invariance condition satisfied.
635
|X cross Grad| = 0.000000000001 (it is the accuracy of the computed forces)
639
-SCF forces in the reference frame (a.u.):
641
------ ----------------- ----------------- -----------------
642
1 -0.003548665614 0.000002429751 0.000996362502
643
2 0.009759486795 -0.000003285390 -0.003050186146
644
3 0.020314892307 -0.003360470365 -0.004760339906
645
4 0.020313933663 0.003360152512 -0.004761346113
646
5 -0.028420798677 -0.003864418099 0.007413433697
647
6 -0.028420673064 0.003864025001 0.007412820703
648
7 0.033471392795 0.000000857558 0.024074477583
649
8 -0.006120047558 0.013412641201 0.001780298563
650
9 -0.006119745536 -0.013412950821 0.001779819405
651
10 -0.006823497178 0.009720899340 0.001918054843
652
11 -0.006823711361 -0.009720716351 0.001917995804
653
12 0.009239518573 0.015611005175 -0.002839781415
654
13 0.009239469606 -0.015610863727 -0.002839785370
655
14 -0.021246545122 0.000000619355 -0.013413899809
656
15 0.005184990372 0.000000074861 -0.015627924343
658
******************************************************************************
659
tstop called on tool.chemistry.gatech.edu
660
Wed Sep 8 05:04:54 2004
662
user time = 12.07 seconds = 0.20 minutes
663
system time = 0.00 seconds = 0.00 minutes
664
total time = 12 seconds = 0.20 minutes
added
removed
tests/rohf-grad1/output.ref
