1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:10:10 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a RHF SCF analytic frequency computation.
The following programs will be executed:
input
cints
cscf
transqt2
cints --deriv2
cints --oeprop
cphf
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:10 2008
--------------
INPUT
--------------
LABEL = 6-31G** SCF H2O
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 1.7821186
3 1.7133499 0.0000000 -0.4902846
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.782118622413
HYDROGEN 1.713349872280 0.000000000000 -0.490284610720
-Rotational constants (cm-1) :
A = 29.21536 B = 14.74983 C = 9.80143
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 -0.120072753768 0.000000000000
HYDROGEN 1.422970856939 0.952820868476 -0.000000000000
HYDROGEN -1.422970856939 0.952820868476 -0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 5484.67166000 0.00183107)
( 825.23494600 0.01395017)
( 188.04695800 0.06844508)
( 52.96450000 0.23271434)
( 16.89757040 0.47019290)
( 5.79963534 0.35852085) )
(S ( 15.53961625 -0.11077755)
( 3.59993359 -0.14802626)
( 1.01376175 1.13076701) )
(S ( 0.27000582 1.00000000) )
(P ( 15.53961625 0.07087427)
( 3.59993359 0.33975284)
( 1.01376175 0.72715858) )
(P ( 0.27000582 1.00000000) )
(D ( 0.80000000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 18.73113696 0.03349460)
( 2.82539437 0.23472695)
( 0.64012169 0.81375733) )
(S ( 0.16127776 1.00000000) )
(P ( 1.10000000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 20
Number of AO = 25
Number of SO = 25
Irrep Number of SO
----- ------------
1 12
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.120072753768
HYDROGEN -0.000000000000 1.422970856939 0.952820868476
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.120072753768
HYDROGEN -0.000000000000 1.422970856939 0.952820868476
HYDROGEN -0.000000000000 -1.422970856939 0.952820868476
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.063539769519
HYDROGEN -0.000000000000 0.753003803482 0.504211125970
HYDROGEN -0.000000000000 -0.753003803482 0.504211125970
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.120072753768
HYDROGEN -0.000000000000 1.422970856939 0.952820868476
HYDROGEN -0.000000000000 -1.422970856939 0.952820868476
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.329455542090
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9430566 0.0000000
3 0.9430566 1.5060076 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = 6-31G** SCF H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 25
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 13617 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
label = 6-31G** SCF H2O
wfn = SCF
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = SECOND
convergence = 12
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.3294555420901
first run, so defaulting to core-hamiltonian guess
level shift = 0.100000
level shifting will stop after 10 cycles
diis scale factor = 1.000000
iterations before extrapolation = 0
6 error matrices will be kept
keeping integrals in 114320 bytes of core
The lowest eigenvalue of the overlap matrix was 2.143212e-02
Using core guess to determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 1 1
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 6516 integrals to file92
iter total energy delta E delta P diiser
1 -68.2404187674 7.756987e+01 0.000000e+00 0.000000e+00
2 -71.3491093419 3.108691e+00 1.523894e-01 1.193652e+00
3 -75.8522208728 4.503112e+00 1.450925e-01 8.579907e-01
4 -76.0117357945 1.595149e-01 3.758287e-03 2.178019e-01
5 -76.0234215132 1.168572e-02 1.422520e-03 5.490365e-02
6 -76.0235932102 1.716970e-04 1.566328e-04 1.098714e-02
7 -76.0236145476 2.133738e-05 7.509670e-05 3.770031e-03
8 -76.0236149991 4.515247e-07 1.281085e-05 2.562759e-04
9 -76.0236150181 1.899527e-08 3.994850e-06 6.090118e-05
10 -76.0236150193 1.147782e-09 1.127717e-06 1.158733e-05
11 -76.0236150193 2.417266e-11 1.298071e-07 1.789992e-06
12 -76.0236150193 2.088996e-12 4.991325e-08 4.763080e-07
13 -76.0236150193 -4.263256e-14 2.532138e-09 3.708586e-08
14 -76.0236150193 0.000000e+00 6.818264e-10 1.076085e-08
15 -76.0236150193 5.684342e-14 9.858624e-11 4.229863e-09
16 -76.0236150193 1.421085e-14 1.558630e-11 2.783144e-10
17 -76.0236150193 0.000000e+00 4.702233e-12 8.066238e-11
18 -76.0236150193 0.000000e+00 8.839664e-13 1.122846e-11
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.557268 2A1 -1.346467 1B2 -0.713893
3A1 -0.568284 1B1 -0.497607
Unoccupied orbitals
4A1 0.215332 2B2 0.308437 3B2 1.016902
5A1 1.093015 6A1 1.134579 2B1 1.168985
4B2 1.295523 7A1 1.411677 1A2 1.802541
8A1 1.829512 3B1 1.931474 5B2 2.582662
9A1 2.588840 6B2 2.841674 4B1 2.997535
2A2 3.006369 10A1 3.406560 11A1 3.745709
7B2 3.945219 12A1 4.128460
* SCF total energy = -76.023615019311
kinetic energy = 75.864589306044
nuc. attr. energy = -199.203693733287
elec. rep. energy = 47.315489407932
potential energy = -151.888204325356
virial theorem = 1.997908206375
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = SCF
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = RHF
Derivative = Second
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 25
Number of MOs = 25
Number of active MOs = 25
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 12 0 3 0 9 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.32945554209011
SCF energy (chkpt) = -76.02361501931128
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:11 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = 6-31G** SCF H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 25
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:12 2008
user time = 0.67 seconds = 0.01 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:12 2008
**************************
* *
* CPHF *
* *
**************************
Hartree-Fock Electric Dipole Moments:
------------------------------------
mu[0] = -0.000000 (e a0) = -0.000000 (debye)
mu[1] = 0.000000 (e a0) = 0.000000 (debye)
mu[2] = 0.844926 (e a0) = 2.147591 (debye)
Total dipole moment (debye) = 2.1475914820
Hartree-Fock Electric Polarizability Tensor [(e^2 a0^2)/E_h]:
---------------------------------------------------------------
1 2 3
1 2.9314408 0.0000000 -0.0000000
2 0.0000000 6.7675386 -0.0000000
3 -0.0000000 -0.0000000 4.9028411
Atomic Polar Tensor:
Units: au
Terms: Electronic
Ex Ey Ez
Ox -8.787521 0.000000 -0.000000
Oy 0.000000 -8.529987 0.000000
Oz -0.000000 -0.000000 -8.457200
Hx -0.606239 0.000000 0.000000
Hy -0.000000 -0.735007 -0.060348
Hz 0.000000 -0.097088 -0.771400
Hx -0.606239 -0.000000 0.000000
Hy -0.000000 -0.735007 0.060348
Hz 0.000000 0.097088 -0.771400
Atomic Polar Tensor:
Units: au
Terms: Electronic + Nuclear
Ex Ey Ez
Ox -0.787521 0.000000 -0.000000
Oy 0.000000 -0.529987 0.000000
Oz -0.000000 -0.000000 -0.457200
Hx 0.393761 0.000000 0.000000
Hy -0.000000 0.264993 -0.060348
Hz 0.000000 -0.097088 0.228600
Hx 0.393761 -0.000000 0.000000
Hy -0.000000 0.264993 0.060348
Hz 0.000000 0.097088 0.228600
Harmonic Frequency Infrared Intensity
(cm-1) (km/mol)
-----------------------------------------------
1 4264.590 57.8938
2 4147.571 16.2910
3 1769.625 104.5946
4 0.001 0.0000
5 0.001i 0.0000
6 0.001i 0.0000
7 0.307i 337.7584
8 0.406i 113.3142
9 0.448i 0.0000
-----------------------------------------------
Electronic Contributions to AAT (au):
Bx By Bz
Ox 0.000000 0.063989 -0.000000
Oy -0.102668 -0.000000 -0.000000
Oz -0.000000 0.000000 0.000000
Hx -0.000000 -0.061524 0.112470
Hy 0.056760 0.000000 0.000000
Hz -0.096615 0.000000 0.000000
Hx -0.000000 -0.061524 -0.112470
Hy 0.056760 -0.000000 -0.000000
Hz 0.096615 0.000000 0.000000
Atomic Axial Tensor:
Units: au
Terms: Electronic + Nuclear
Bx By Bz
Ox 0.000000 -0.176156 -0.000000
Oy 0.137477 -0.000000 -0.000000
Oz -0.000000 -0.000000 0.000000
Hx -0.000000 0.176681 -0.243272
Hy -0.181446 0.000000 -0.000000
Hz 0.259128 0.000000 0.000000
Hx -0.000000 0.176681 0.243272
Hy -0.181446 -0.000000 -0.000000
Hz -0.259128 0.000000 0.000000
Atomic Axial Tensor:
Units: au
Terms: Electronic + Nuclear
Bx By Bz
Q1 -0.000000 0.000000 -0.342701
Q2 0.443749 -0.000000 -0.000000
Q3 0.000000 -0.249287 -0.000000
Rotational Strength (au):
Q1 -0.000000000000000
Q2 0.000000000000000
Q3 -0.000000000000000
Rotational Strength (10^-44 esu^2 cm^2):
Q1 0.000000000000003
Q2 -0.000000000000003
Q3 0.000000000000016
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:10:12 2008
user time = 0.05 seconds = 0.00 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:10:12 2008
Total PSI3 wall time 2 seconds = 0.03 minutes
******************************************************************************
|
