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
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
|
Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse4.2/g09/g09
Initial command:
/usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe "/lustre/scratch/tmp/pbs.6224763.nova/g09--14491-dZvvErpwLIj14492/Gau-14494.inp" -scrdir="/lustre/scratch/tmp/pbs.6224763.nova/g09--14491-dZvvErpwLIj14492/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe PID= 14495.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 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 FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
20-Feb-2014
******************************************
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1800MB
-----------------------------------------------------------------
#P CIS(50-50,NStates=5)/STO-3G Density Pop=(Full,NaturalOrbitals)
-----------------------------------------------------------------
1/30=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=9,16=1,25=1,30=1,71=1/1,2,8,3;
4//1;
5/5=2,38=5/2;
8/6=1,10=1,108=5/1,4;
9/15=1,41=5,42=3,48=2/14;
10/5=4,13=10/2;
6/7=3,22=-1,31=1/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Feb 20 20:34:11 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l101.exe)
-----
Water
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 R1
H 1 R1 2 A1
Variables:
R1 0.99
A1 106.
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Feb 20 20:34:11 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.990000
3 1 0 0.951649 0.000000 -0.272881
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.990000 0.000000
3 H 0.990000 1.581298 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.119159
2 1 0 0.000000 0.790649 -0.476637
3 1 0 0.000000 -0.790649 -0.476637
---------------------------------------------------------------------
Rotational constants (GHZ): 795.3366977 401.0831665 266.6255975
Leave Link 202 at Thu Feb 20 20:34:11 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 4 symmetry adapted cartesian basis functions of A1 symmetry.
There are 0 symmetry adapted cartesian basis functions of A2 symmetry.
There are 1 symmetry adapted cartesian basis functions of B1 symmetry.
There are 2 symmetry adapted cartesian basis functions of B2 symmetry.
There are 4 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 1 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.8870062259 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Feb 20 20:34:11 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 7 RedAO= T EigKep= 5.09D-01 NBF= 4 0 1 2
NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2
Leave Link 302 at Thu Feb 20 20:34:11 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l308.exe)
Leave Link 308 at Thu Feb 20 20:34:12 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Feb 20 20:34:12 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -75.0379981686237
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Feb 20 20:34:12 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=823030.
IVT= 20173 IEndB= 20173 NGot= 235929600 MDV= 235909005
LenX= 235909005 LenY= 235908123
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 28 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -74.9100249815580
DIIS: error= 7.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.9100249815580 IErMin= 1 ErrMin= 7.64D-02
ErrMax= 7.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-02 BMatP= 3.91D-02
IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.854 Goal= None Shift= 0.000
GapD= 0.854 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.14D-02 MaxDP=1.46D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -74.9638052655729 Delta-E= -0.053780284015 Rises=F Damp=F
DIIS: error= 6.21D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.9638052655729 IErMin= 2 ErrMin= 6.21D-03
ErrMax= 6.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 3.91D-02
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.21D-02
Coeff-Com: 0.720D-01 0.928D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.675D-01 0.932D+00
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=3.23D-03 MaxDP=9.48D-03 DE=-5.38D-02 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -74.9643149169881 Delta-E= -0.000509651415 Rises=F Damp=F
DIIS: error= 1.11D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.9643149169881 IErMin= 3 ErrMin= 1.11D-03
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 4.76D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
Coeff-Com: -0.130D-01-0.148D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.129D-01-0.147D+00 0.116D+01
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=7.87D-04 MaxDP=3.31D-03 DE=-5.10D-04 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -74.9643282751510 Delta-E= -0.000013358163 Rises=F Damp=F
DIIS: error= 1.68D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.9643282751510 IErMin= 4 ErrMin= 1.68D-04
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 7.94D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
Coeff-Com: 0.159D-02 0.957D-02-0.223D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.159D-02 0.955D-02-0.223D+00 0.121D+01
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=1.73D-04 MaxDP=7.00D-04 DE=-1.34D-05 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -74.9643287606834 Delta-E= -0.000000485532 Rises=F Damp=F
DIIS: error= 3.34D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.9643287606834 IErMin= 5 ErrMin= 3.34D-05
ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 2.20D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.872D-03-0.480D-02 0.145D+00-0.888D+00 0.175D+01
Coeff: -0.872D-03-0.480D-02 0.145D+00-0.888D+00 0.175D+01
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=5.11D-05 MaxDP=1.59D-04 DE=-4.86D-07 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -74.9643287913036 Delta-E= -0.000000030620 Rises=F Damp=F
DIIS: error= 3.10D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.9643287913036 IErMin= 6 ErrMin= 3.10D-07
ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-13 BMatP= 9.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.334D-07-0.141D-04 0.478D-03-0.330D-02 0.139D-01 0.989D+00
Coeff: -0.334D-07-0.141D-04 0.478D-03-0.330D-02 0.139D-01 0.989D+00
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=3.82D-07 MaxDP=1.36D-06 DE=-3.06D-08 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
E= -74.9643287913054 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.63D-10 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.9643287913054 IErMin= 7 ErrMin= 2.63D-10
ErrMax= 2.63D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-19 BMatP= 7.27D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.857D-10 0.134D-07 0.494D-06-0.535D-05 0.191D-04 0.134D-02
Coeff-Com: 0.999D+00
Coeff: 0.857D-10 0.134D-07 0.494D-06-0.535D-05 0.191D-04 0.134D-02
Coeff: 0.999D+00
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=2.79D-10 MaxDP=8.85D-10 DE=-1.88D-12 OVMax= 0.00D+00
SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles
NFock= 7 Conv=0.28D-09 -V/T= 2.0060
KE= 7.451686028138D+01 PE=-1.963570297689D+02 EE= 3.798883447035D+01
Leave Link 502 at Thu Feb 20 20:34:12 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l801.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 8.38D-05
Largest core mixing into a valence orbital is 4.70D-05
Range of M.O.s used for correlation: 2 7
NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2
Leave Link 801 at Thu Feb 20 20:34:12 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l804.exe)
Closed-shell transformation, MDV= 235929600 ITran=3 ISComp=1.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 235822771
LASXX= 139 LTotXX= 139 LenRXX= 139
LTotAB= 274 MaxLAS= 672 LenRXY= 672
NonZer= 816 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 786731
MaxDsk= -1 SrtSym= F ITran= 3
DoSDTr: NPSUse= 1
JobTyp=0 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4074384588D-03 E2= -0.1088543323D-02
alpha-beta T2 = 0.1385761979D-01 E2= -0.3577624983D-01
beta-beta T2 = 0.4074384588D-03 E2= -0.1088543323D-02
ANorm= 0.1007309534D+01
E2 = -0.3795333648D-01 EUMP2 = -0.75002282127785D+02
Leave Link 804 at Thu Feb 20 20:34:12 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l914.exe)
RHF ground state
MDV= 235929600 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F
Making orbital integer symmetry assigments:
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
16 initial guesses have been made.
Convergence on wavefunction: 0.000001000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-06 SkipCon=T Conv= 1.00D-06.
Max sub-space: 200 roots to seek: 32 dimension of matrix: 16
*** WARNING: Number of orthogonal guesses is 16
Iteration 1 Dimension 16 NMult 0 NNew 16
New state 1 was old state 2
New state 2 was old state 1
New state 3 was old state 4
New state 4 was old state 6
New state 5 was old state 8
New state 6 was old state 5
New state 7 was old state 3
New state 8 was old state 10
New state 9 was old state 7
New state 10 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 10.177283211955390
Root 2 : 12.226645009253520
Root 3 : 12.274320072042430
Root 4 : 12.904010287324910
Root 5 : 14.131511296593420
Root 6 : 14.246597996298340
Root 7 : 15.863542202492710
Root 8 : 17.048166357930420
Root 9 : 18.161280041863270
Root 10 : 19.183269645166060
Root 11 : 21.059581739110200
Root 12 : 28.094241029354220
Root 13 : 33.595347652218440
Root 14 : 36.776095294892390
Root 15 : 38.900423196955320
Root 16 : 39.912492201240140
Convergence achieved for final wavefunctions.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 -0.1058 0.0000 0.0000 0.0112 0.0034
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.4349 0.1892 0.0735
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 -0.3367 0.0000 0.1134 0.0505
10 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 -0.1384 0.0000 0.0000 0.0191 0.0284
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 -0.3246 0.1054 0.1205
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.1527 0.0000 0.0233 0.0233
10 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.5007 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.6833
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.7359 0.0000 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0336 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 -0.0895 0.0000 0.0000
7 -0.0015 0.0743 0.0531 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0496
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0146 0.0000 0.0000 -0.0146 -0.0098
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 -0.1412 0.1412 0.0941
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 -0.0514 0.0000 0.0514 0.0343
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited State 1: Triplet-B1 10.1773 eV 121.82 nm f=0.0000 <S**2>=2.000
5 -> 6 0.70711
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -74.5903204989
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-B1 12.2266 eV 101.40 nm f=0.0034 <S**2>=0.000
5 -> 6 0.70711
Excited State 3: Triplet-A1 12.2743 eV 101.01 nm f=0.0000 <S**2>=2.000
3 -> 7 -0.16334
4 -> 6 0.68423
Excited State 4: Triplet-A2 12.9040 eV 96.08 nm f=0.0000 <S**2>=2.000
5 -> 7 0.70711
Excited State 5: Triplet-B2 14.1315 eV 87.74 nm f=0.0000 <S**2>=2.000
3 -> 6 -0.37900
4 -> 7 0.59603
Excited State 6: Singlet-A2 14.2466 eV 87.03 nm f=0.0000 <S**2>=0.000
5 -> 7 0.70711
Excited State 7: Singlet-A1 15.8635 eV 78.16 nm f=0.0735 <S**2>=0.000
3 -> 7 0.17520
4 -> 6 0.68369
Excited State 8: Triplet-B2 17.0482 eV 72.73 nm f=0.0000 <S**2>=2.000
3 -> 6 0.58973
4 -> 7 0.37995
Excited State 9: Singlet-B2 18.1613 eV 68.27 nm f=0.0505 <S**2>=0.000
3 -> 6 0.31164
4 -> 7 0.63472
Excited State 10: Triplet-A1 19.1833 eV 64.63 nm f=0.0000 <S**2>=2.000
2 -> 6 0.10940
3 -> 7 0.67682
4 -> 6 0.17305
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 16 LETran= 298.
The selected state is a triplet
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 0 JSym2X= 0.
Leave Link 914 at Thu Feb 20 20:34:13 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Computing CIS/TD-HF/TD-KS derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
Frozen-core window.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 235929566 using IRadAn= 0.
Keep R1 ints in memory in symmetry-blocked form, NReq=804224.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 28 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Solving linear equations separately, MaxMat= 0.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-01 Max=3.32D-01 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-02 Max=4.12D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.48D-03 Max=3.49D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=3.98D-06 Max=1.26D-05 NDo= 1
LinEq1: Iter= 4 NonCon= 0 RMS=1.77D-20 Max=4.68D-20 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 4 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Thu Feb 20 20:34:13 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the CI density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Natural Orbital Coefficients:
1 2 3 4 5
Eigenvalues -- 2.01580 2.00363 2.00000 2.00000 1.00000
1 1 O 1S 0.00000 -0.15731 -0.28062 0.97330 0.00000
2 2S 0.00000 0.75440 0.57746 0.07245 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000
4 2PY 0.68707 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.71307 -0.40071 -0.05751 0.00000
6 2 H 1S 0.37330 -0.16030 0.25402 0.02448 0.00000
7 3 H 1S -0.37330 -0.16030 0.25402 0.02448 0.00000
6 7
Eigenvalues -- 0.99637 -0.01580
1 1 O 1S 0.13804 0.00000
2 2S -0.87938 0.00000
3 2PX 0.00000 0.00000
4 2PY 0.00000 -0.91947
5 2PZ 0.69108 0.00000
6 2 H 1S 0.78684 0.84513
7 3 H 1S 0.78684 -0.84513
Density Matrix:
1 2 3 4 5
1 1 O 1S 2.12069
2 2S -0.54178 2.58823
3 2PX 0.00000 0.00000 1.00000
4 2PY 0.00000 0.00000 0.00000 0.93824
5 2PZ -0.01676 0.00119 0.00000 0.00000 1.82241
6 2 H 1S 0.06383 -0.63480 0.00000 0.52930 0.10638
7 3 H 1S 0.06383 -0.63480 0.00000 -0.52930 0.10638
6 7
6 2 H 1S 1.06822
7 3 H 1S 0.52899 1.06822
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.12069
2 2S -0.12824 2.58823
3 2PX 0.00000 0.00000 1.00000
4 2PY 0.00000 0.00000 0.00000 0.93824
5 2PZ 0.00000 0.00000 0.00000 0.00000 1.82241
6 2 H 1S 0.00319 -0.28790 0.00000 0.16140 -0.02445
7 3 H 1S 0.00319 -0.28790 0.00000 0.16140 -0.02445
6 7
6 2 H 1S 1.06822
7 3 H 1S 0.12075 1.06822
Gross orbital populations:
1
1 1 O 1S 1.99883
2 2S 1.88419
3 2PX 1.00000
4 2PY 1.26105
5 2PZ 1.77352
6 2 H 1S 1.04121
7 3 H 1S 1.04121
Condensed to atoms (all electrons):
1 2 3
1 O 8.213093 -0.147755 -0.147755
2 H -0.147755 1.068215 0.120749
3 H -0.147755 0.120749 1.068215
Mulliken charges:
1
1 O 0.082418
2 H -0.041209
3 H -0.041209
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): <R**2>= 20.3949
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0537 Tot= 0.0537
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.5983 YY= -6.5428 ZZ= -6.5575
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6346 YY= -0.3099 ZZ= -0.3247
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2383 XYY= 0.0000
XXY= 0.0000 XXZ= 0.4379 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.7055 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.2019 YYYY= -11.1600 ZZZZ= -6.9695 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.3231 XXZZ= -1.6719 YYZZ= -3.0445
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.887006225878D+00 E-N=-1.954060526428D+02 KE= 7.500114913257D+01
Symmetry A1 KE= 6.925293878912D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 2.528731226009D+00
Symmetry B2 KE= 3.219479117440D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.243755 28.659911
2 (A1)--O -1.250645 2.380045
3 (B2)--O -0.603166 1.445214
4 (A1)--O -0.445470 2.244529
5 (B1)--O -0.388215 2.528731
6 (A1)--V 0.570748 2.700187
7 (B2)--V 0.708592 2.745955
Total kinetic energy from orbitals= 7.451686028138D+01
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Feb 20 20:34:13 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l9999.exe)
1\1\ WCSS.WROC.PL-SUPERNOVA-WN453\SP\RCIS-FC\STO-3G\H2O1\LANGNER\20-Fe
b-2014\0\\#P CIS(50-50,NStates=5)/STO-3G Density Pop=(Full,NaturalOrbi
tals)\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Version=ES64L-G09RevD.01
\State=1-A1\HF=-74.9643288\MP2=-75.0022821\RMSD=2.789e-10\Dipole=-0.01
68632,0.,-0.0127073\Quadrupole=-0.2374116,0.4717973,-0.2343857,0.,-0.0
052764,0.\PG=C02V [C2(O1),SGV(H2)]\\@
In the beginning there was nothing, which exploded.
Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds.
File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Feb 20 20:34:13 2014.
|
