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
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
|
Entering Gaussian System, Link 0=g03
Initial command:
//g03/l1.exe /home/adam/BH3CO/Gau-3679.inp -scrdir=/home/adam/BH3CO/
Entering Link 1 = //g03/l1.exe PID= 3680.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 03, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: IA32L-G03RevC.01 3-Apr-2004
26-Jan-2006
******************************************
%Mem=800MB
%NProcShared=2
Will use up to 2 processors via shared memory.
%chk=co
-----------------------------------------------------------
#p gfinput iop(6/7=3) #HF/6-31G* pop=full density nosym #SP
-----------------------------------------------------------
1/30=1,38=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=3,22=-1,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Jan 26 17:17:25 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l101.exe)
-----
CO sp
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.61187 1.40183 -0.37553
O -1.07258 2.37408 -0.64075
Isotopes and Nuclear Properties:
Atom 1 2
IAtWgt= 12 16
AtmWgt= 12.0000000 15.9949146
IAtSpn= 0 0
AtZEff= 0.0000000 0.0000000
AtQMom= 0.0000000 0.0000000
AtGFac= 0.0000000 0.0000000
Leave Link 101 at Thu Jan 26 17:17:27 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.611870 1.401829 -0.375526
2 8 0 -1.072579 2.374082 -0.640747
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Rotational constants (GHZ): 0.0000000 60.0316775 60.0316775
Leave Link 202 at Thu Jan 26 17:17:31 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
AO basis set in the form of general basis input:
1 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00 0.000000000000
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00 0.000000000000
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.8000000000D+00 0.1000000000D+01
****
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.9227132816 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F
Leave Link 301 at Thu Jan 26 17:17:33 2006, MaxMem= 104857600 cpu: 0.0
(Enter //g03/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.
NBasis= 30 RedAO= T NBF= 30
NBsUse= 30 1.00D-06 NBFU= 30
Leave Link 302 at Thu Jan 26 17:17:36 2006, MaxMem= 104857600 cpu: 0.2
(Enter //g03/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jan 26 17:17:38 2006, MaxMem= 104857600 cpu: 0.0
(Enter //g03/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Harris En= -112.711026565856
Leave Link 401 at Thu Jan 26 17:17:40 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l502.exe)
Warning! Cutoffs for single-point calculations used.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 integrals in memory in canonical form, NReq= 573106.
IEnd= 20332 IEndB= 20332 NGot= 104857600 MDV= 104746480
LenX= 104746480
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -112.702769626322
DIIS: error= 5.82D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -112.702769626322 IErMin= 1 ErrMin= 5.82D-02
ErrMax= 5.82D-02 EMaxC= 1.00D-01 BMatC= 8.97D-02 BMatP= 8.97D-02
IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.744 Goal= None Shift= 0.000
GapD= 0.744 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.66D-03 MaxDP=5.69D-02 OVMax= 5.84D-02
Cycle 2 Pass 1 IDiag 1:
E= -112.733498505708 Delta-E= -0.030728879386 Rises=F Damp=F
DIIS: error= 1.22D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -112.733498505708 IErMin= 2 ErrMin= 1.22D-02
ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 6.30D-03 BMatP= 8.97D-02
IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01
Coeff-Com: 0.915D-01 0.908D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.803D-01 0.920D+00
Gap= 0.707 Goal= None Shift= 0.000
RMSDP=2.08D-03 MaxDP=2.39D-02 DE=-3.07D-02 OVMax= 3.19D-02
Cycle 3 Pass 1 IDiag 1:
E= -112.736062178291 Delta-E= -0.002563672583 Rises=F Damp=F
DIIS: error= 8.31D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -112.736062178291 IErMin= 3 ErrMin= 8.31D-03
ErrMax= 8.31D-03 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 6.30D-03
IDIUse=3 WtCom= 9.17D-01 WtEn= 8.31D-02
Coeff-Com: -0.286D-01 0.377D+00 0.652D+00
Coeff-En: 0.000D+00 0.219D+00 0.781D+00
Coeff: -0.263D-01 0.364D+00 0.662D+00
Gap= 0.716 Goal= None Shift= 0.000
RMSDP=1.05D-03 MaxDP=1.34D-02 DE=-2.56D-03 OVMax= 1.24D-02
Cycle 4 Pass 1 IDiag 1:
E= -112.737763191064 Delta-E= -0.001701012774 Rises=F Damp=F
DIIS: error= 9.63D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -112.737763191064 IErMin= 4 ErrMin= 9.63D-04
ErrMax= 9.63D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 2.57D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.63D-03
Coeff-Com: -0.269D-02 0.327D-02 0.616D-01 0.938D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.267D-02 0.324D-02 0.610D-01 0.938D+00
Gap= 0.715 Goal= None Shift= 0.000
RMSDP=1.49D-04 MaxDP=1.81D-03 DE=-1.70D-03 OVMax= 1.91D-03
Cycle 5 Pass 1 IDiag 1:
E= -112.737784595398 Delta-E= -0.000021404334 Rises=F Damp=F
DIIS: error= 2.27D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -112.737784595398 IErMin= 5 ErrMin= 2.27D-04
ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.58D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
Coeff-Com: 0.194D-02-0.211D-01-0.635D-01-0.153D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.193D-02-0.211D-01-0.633D-01-0.153D+00 0.124D+01
Gap= 0.716 Goal= None Shift= 0.000
RMSDP=1.05D-04 MaxDP=1.96D-03 DE=-2.14D-05 OVMax= 7.45D-04
Convergence on energy, delta-E=-2.14D-05
SCF Done: E(RHF) = -112.737784595 A.U. after 5 cycles
Convg = 0.1048D-03 -V/T = 2.0021
S**2 = 0.0000
KE= 1.125000028499D+02 PE=-3.114447849909D+02 EE= 6.328428426407D+01
Leave Link 502 at Thu Jan 26 17:17:43 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.67505 -11.35282 -1.53343 -0.79832 -0.64184
Alpha occ. eigenvalues -- -0.64184 -0.54516
Alpha virt. eigenvalues -- 0.17045 0.17045 0.40970 0.73343 0.73343
Alpha virt. eigenvalues -- 0.76008 0.99714 1.12937 1.20654 1.20654
Alpha virt. eigenvalues -- 1.61738 1.74272 1.74272 1.86240 1.86240
Alpha virt. eigenvalues -- 2.27370 2.27370 2.81915 2.97559 2.97559
Alpha virt. eigenvalues -- 3.39033 4.11902 4.30900
Molecular Orbital Coefficients
1 2 3 4 5
O O O O O
EIGENVALUES -- -20.67505 -11.35282 -1.53343 -0.79832 -0.64184
1 1 C 1S -0.00001 0.99591 -0.11723 0.12686 0.00000
2 2S -0.00004 0.02574 0.21868 -0.28116 0.00000
3 2PX 0.00024 -0.00183 -0.08967 0.05261 0.20552
4 2PY -0.00050 0.00387 0.18923 -0.11102 0.04382
5 2PZ 0.00014 -0.00106 -0.05162 0.03028 -0.19637
6 3S -0.00103 -0.00156 0.04259 -0.16879 0.00000
7 3PX 0.00026 -0.00035 0.00608 -0.01033 0.08062
8 3PY -0.00055 0.00073 -0.01283 0.02181 0.01719
9 3PZ 0.00015 -0.00020 0.00350 -0.00595 -0.07703
10 4XX -0.00008 -0.00221 -0.01201 0.00937 -0.02437
11 4YY -0.00069 -0.00041 0.02394 -0.00634 0.01097
12 4ZZ 0.00004 -0.00256 -0.01897 0.01241 0.01341
13 4XY 0.00043 -0.00127 -0.02536 0.01108 0.02669
14 4XZ -0.00012 0.00035 0.00692 -0.00302 0.00534
15 4YZ 0.00025 -0.00073 -0.01460 0.00638 -0.03010
16 2 O 1S 0.99465 -0.00080 -0.20133 -0.10726 0.00000
17 2S 0.02112 0.00051 0.44582 0.25781 0.00000
18 2PX 0.00073 0.00008 0.06938 -0.21157 0.39708
19 2PY -0.00155 -0.00016 -0.14642 0.44649 0.08467
20 2PZ 0.00042 0.00004 0.03994 -0.12180 -0.37939
21 3S 0.00538 -0.00407 0.34483 0.40251 0.00000
22 3PX 0.00021 -0.00140 0.01643 -0.10395 0.26252
23 3PY -0.00044 0.00296 -0.03468 0.21937 0.05597
24 3PZ 0.00012 -0.00081 0.00946 -0.05984 -0.25083
25 4XX -0.00408 0.00003 0.00217 0.00385 0.02136
26 4YY -0.00345 -0.00047 0.01602 -0.01706 -0.00961
27 4ZZ -0.00420 0.00012 -0.00051 0.00790 -0.01175
28 4XY -0.00044 0.00035 -0.00978 0.01476 -0.02340
29 4XZ 0.00012 -0.00010 0.00267 -0.00403 -0.00468
30 4YZ -0.00025 0.00020 -0.00563 0.00849 0.02638
6 7 8 9 10
O O V V V
EIGENVALUES -- -0.64184 -0.54516 0.17045 0.17045 0.40970
1 1 C 1S 0.00000 -0.14333 0.00000 0.00000 0.02516
2 2S 0.00000 0.28072 0.00000 0.00000 0.08339
3 2PX 0.16181 0.18527 0.31431 0.24059 0.04064
4 2PY 0.13084 -0.39099 0.06900 0.19706 -0.08576
5 2PZ 0.19855 0.10666 -0.29303 0.30447 0.02340
6 3S 0.00000 0.61599 0.00000 0.00000 -2.25365
7 3PX 0.06347 0.06598 0.56139 0.42972 0.85099
8 3PY 0.05132 -0.13924 0.12325 0.35197 -1.79588
9 3PZ 0.07789 0.03798 -0.52337 0.54381 0.48990
10 4XX -0.01919 0.00154 0.00572 0.00438 0.00934
11 4YY 0.03274 -0.02644 -0.00265 -0.00757 -0.00280
12 4ZZ -0.01355 0.00695 -0.00307 0.00319 0.01169
13 4XY 0.01442 0.01974 -0.00624 -0.00326 0.00857
14 4XZ -0.01997 -0.00538 -0.00118 0.00465 -0.00234
15 4YZ 0.02353 0.01136 0.00691 -0.00556 0.00493
16 2 O 1S 0.00000 0.01624 0.00000 0.00000 -0.10671
17 2S 0.00000 -0.04100 0.00000 0.00000 0.06899
18 2PX 0.31262 -0.10231 -0.25429 -0.19465 0.02719
19 2PY 0.25278 0.21591 -0.05583 -0.15943 -0.05738
20 2PZ 0.38360 -0.05890 0.23707 -0.24632 0.01565
21 3S 0.00000 -0.01894 0.00000 0.00000 2.54428
22 3PX 0.20668 -0.05862 -0.37128 -0.28420 0.37315
23 3PY 0.16712 0.12370 -0.08151 -0.23278 -0.78747
24 3PZ 0.25361 -0.03375 0.34614 -0.35965 0.21481
25 4XX 0.01682 0.00153 0.00316 0.00242 -0.05784
26 4YY -0.02870 -0.00792 -0.00147 -0.00419 -0.00005
27 4ZZ 0.01188 0.00336 -0.00170 0.00176 -0.06903
28 4XY -0.01264 0.00667 -0.00345 -0.00181 -0.04077
29 4XZ 0.01751 -0.00182 -0.00065 0.00257 0.01112
30 4YZ -0.02063 0.00384 0.00382 -0.00307 -0.02347
11 12 13 14 15
V V V V V
EIGENVALUES -- 0.73343 0.73343 0.76008 0.99714 1.12937
1 1 C 1S 0.00000 0.00000 0.04517 0.02620 0.08614
2 2S 0.00000 0.00000 -1.08926 0.95393 -0.36613
3 2PX -0.59045 -0.74526 -0.25681 -0.24048 0.29214
4 2PY -0.47606 -0.15783 0.54197 0.50750 -0.61651
5 2PZ -0.71952 0.71600 -0.14784 -0.13844 0.16818
6 3S 0.00000 0.00000 1.62399 -0.16258 -0.02920
7 3PX 0.60263 0.76064 0.17829 0.08426 -0.09343
8 3PY 0.48589 0.16109 -0.37625 -0.17782 0.19716
9 3PZ 0.73437 -0.73077 0.10264 0.04851 -0.05378
10 4XX 0.00952 0.01202 -0.11656 0.03915 -0.06976
11 4YY -0.01620 -0.00537 -0.09432 0.11854 0.21820
12 4ZZ 0.00668 -0.00665 -0.12086 0.02378 -0.12551
13 4XY -0.00717 -0.01317 -0.01569 -0.05602 -0.20318
14 4XZ 0.00986 -0.00267 0.00428 0.01528 0.05543
15 4YZ -0.01159 0.01491 -0.00903 -0.03225 -0.11697
16 2 O 1S 0.00000 0.00000 0.00751 0.02392 -0.07440
17 2S 0.00000 0.00000 -0.08894 -0.49605 -0.17627
18 2PX -0.01986 -0.02506 0.05487 0.15251 0.27538
19 2PY -0.01601 -0.00531 -0.11580 -0.32184 -0.58114
20 2PZ -0.02420 0.02408 0.03159 0.08779 0.15853
21 3S 0.00000 0.00000 -0.17659 0.36381 0.81335
22 3PX -0.00260 -0.00328 -0.12902 -0.57482 -0.05127
23 3PY -0.00209 -0.00069 0.27228 1.21307 0.10820
24 3PZ -0.00316 0.00315 -0.07428 -0.33091 -0.02952
25 4XX -0.04287 -0.05411 -0.02615 -0.19185 -0.10349
26 4YY 0.07294 0.02418 -0.05110 -0.15669 -0.34789
27 4ZZ -0.03007 0.02992 -0.02132 -0.19866 -0.05617
28 4XY 0.03227 0.05931 0.01760 -0.02481 0.17245
29 4XZ -0.04441 0.01203 -0.00480 0.00677 -0.04704
30 4YZ 0.05216 -0.06714 0.01013 -0.01428 0.09927
16 17 18 19 20
V V V V V
EIGENVALUES -- 1.20654 1.20654 1.61738 1.74272 1.74272
1 1 C 1S 0.00000 0.00000 -0.05684 0.00000 0.00000
2 2S 0.00000 0.00000 -0.21514 0.00000 0.00000
3 2PX 0.10686 0.08316 0.05469 0.00000 0.00000
4 2PY 0.02306 0.06760 -0.11542 0.00000 0.00000
5 2PZ -0.10107 0.10335 0.03149 0.00000 0.00000
6 3S 0.00000 0.00000 -3.18874 0.00000 0.00000
7 3PX -0.43253 -0.33662 0.82976 0.00000 0.00000
8 3PY -0.09335 -0.27362 -1.75107 0.00000 0.00000
9 3PZ 0.40912 -0.41832 0.47767 0.00000 0.00000
10 4XX 0.05728 0.04458 0.07785 0.18485 -0.46391
11 4YY -0.02609 -0.07648 -0.14925 0.13889 -0.00421
12 4ZZ -0.03119 0.03189 0.12182 -0.32373 0.46812
13 4XY -0.06266 -0.03340 0.16025 0.24914 -0.17449
14 4XZ -0.01224 0.04680 -0.04371 0.54255 0.29086
15 4YZ 0.07013 -0.05546 0.09225 0.15512 0.28528
16 2 O 1S 0.00000 0.00000 -0.10276 0.00000 0.00000
17 2S 0.00000 0.00000 -1.82441 0.00000 0.00000
18 2PX -0.67637 -0.52639 -0.09591 0.00000 0.00000
19 2PY -0.14598 -0.42788 0.20240 0.00000 0.00000
20 2PZ 0.63976 -0.65415 -0.05521 0.00000 0.00000
21 3S 0.00000 0.00000 5.96648 0.00000 0.00000
22 3PX 0.94148 0.73272 0.77239 0.00000 0.00000
23 3PY 0.20320 0.59560 -1.63000 0.00000 0.00000
24 3PZ -0.89053 0.91055 0.44465 0.00000 0.00000
25 4XX -0.01304 -0.01015 -0.42991 0.16077 -0.40349
26 4YY 0.00594 0.01740 -0.52241 0.12080 -0.00366
27 4ZZ 0.00710 -0.00726 -0.41201 -0.28157 0.40715
28 4XY 0.01426 0.00760 0.06527 0.21670 -0.15176
29 4XZ 0.00279 -0.01065 -0.01780 0.47189 0.25298
30 4YZ -0.01596 0.01262 0.03757 0.13492 0.24813
21 22 23 24 25
V V V V V
EIGENVALUES -- 1.86240 1.86240 2.27370 2.27370 2.81915
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.14205
2 2S 0.00000 0.00000 0.00000 0.00000 0.03228
3 2PX 0.21399 -0.16955 0.00000 0.00000 -0.04057
4 2PY 0.04532 -0.13670 0.00000 0.00000 0.08562
5 2PZ -0.20560 -0.20660 0.00000 0.00000 -0.02336
6 3S 0.00000 0.00000 0.00000 0.00000 -0.09286
7 3PX -0.09578 0.07589 0.00000 0.00000 -0.02973
8 3PY -0.02028 0.06119 0.00000 0.00000 0.06274
9 3PZ 0.09203 0.09247 0.00000 0.00000 -0.01711
10 4XX 0.32435 -0.25698 -0.28123 -0.44777 -0.43409
11 4YY -0.14495 0.43725 -0.14545 0.02218 0.54500
12 4ZZ -0.17939 -0.18027 0.42668 0.42559 -0.62363
13 4XY -0.35553 0.19348 -0.29284 -0.13406 -0.69084
14 4XZ -0.07211 -0.26620 -0.50940 0.40668 0.18845
15 4YZ 0.40251 0.31267 -0.10698 0.32677 -0.39770
16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.03840
17 2S 0.00000 0.00000 0.00000 0.00000 -0.90998
18 2PX 0.17151 -0.13589 0.00000 0.00000 -0.30718
19 2PY 0.03632 -0.10956 0.00000 0.00000 0.64826
20 2PZ -0.16478 -0.16558 0.00000 0.00000 -0.17684
21 3S 0.00000 0.00000 0.00000 0.00000 1.05225
22 3PX 0.00657 -0.00521 0.00000 0.00000 0.30575
23 3PY 0.00139 -0.00420 0.00000 0.00000 -0.64524
24 3PZ -0.00631 -0.00634 0.00000 0.00000 0.17602
25 4XX -0.29023 0.22995 0.31027 0.49401 -0.25800
26 4YY 0.12970 -0.39125 0.16047 -0.02447 0.04027
27 4ZZ 0.16052 0.16131 -0.47074 -0.46954 -0.31574
28 4XY 0.31813 -0.17313 0.32308 0.14791 -0.21046
29 4XZ 0.06453 0.23820 0.56200 -0.44868 0.05741
30 4YZ -0.36017 -0.27978 0.11803 -0.36051 -0.12116
26 27 28 29 30
V V V V V
EIGENVALUES -- 2.97559 2.97559 3.39033 4.11902 4.30900
1 1 C 1S 0.00000 0.00000 -0.13900 -0.01311 -0.45032
2 2S 0.00000 0.00000 -1.92417 -0.17510 2.99929
3 2PX -0.29854 0.23068 0.68520 -0.03995 0.17312
4 2PY -0.06492 0.18813 -1.44600 0.08431 -0.36535
5 2PZ 0.28062 0.28894 0.39445 -0.02300 0.09966
6 3S 0.00000 0.00000 -1.42193 -2.14135 0.38166
7 3PX -0.21767 0.16819 0.31353 0.51544 0.07751
8 3PY -0.04733 0.13716 -0.66167 -1.08776 -0.16358
9 3PZ 0.20460 0.21066 0.18050 0.29673 0.04462
10 4XX 0.56754 -0.43852 0.17307 0.06344 -1.72858
11 4YY -0.26044 0.75473 -0.49370 0.11002 -2.03360
12 4ZZ -0.30710 -0.31621 0.30215 0.05442 -1.66953
13 4XY -0.62024 0.32782 0.47047 -0.03287 0.21522
14 4XZ -0.11936 -0.46288 -0.12834 0.00897 -0.05871
15 4YZ 0.69099 0.55037 0.27084 -0.01892 0.12390
16 2 O 1S 0.00000 0.00000 -0.03767 -0.53529 0.00012
17 2S 0.00000 0.00000 -0.39429 -0.21218 0.22715
18 2PX 0.07989 -0.06173 0.25971 -0.11706 0.14668
19 2PY 0.01737 -0.05034 -0.54808 0.24704 -0.30955
20 2PZ -0.07509 -0.07732 0.14951 -0.06739 0.08444
21 3S 0.00000 0.00000 3.07093 5.91304 0.47270
22 3PX 0.39966 -0.30881 0.77656 0.49659 0.16593
23 3PY 0.08691 -0.25185 -1.63881 -1.04797 -0.35017
24 3PZ -0.37566 -0.38680 0.44705 0.28587 0.09552
25 4XX 0.58472 -0.45180 -0.27029 -1.78739 -0.00960
26 4YY -0.26832 0.77758 1.09845 -1.64590 0.13284
27 4ZZ -0.31640 -0.32578 -0.53527 -1.81478 -0.03717
28 4XY -0.63902 0.33775 -0.96578 -0.09983 -0.10050
29 4XZ -0.12297 -0.47689 0.26345 0.02723 0.02742
30 4YZ 0.71191 0.56703 -0.55598 -0.05747 -0.05786
DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 2.08442
2 2S -0.15181 0.41269
3 2PX -0.02239 0.03513 0.22712
4 2PY 0.04725 -0.07413 -0.13016 0.44012
5 2PZ -0.01289 0.02022 0.03551 -0.07493 0.18588
6 3S -0.23249 0.45931 0.20286 -0.42811 0.11678
7 3PX -0.02365 0.04550 0.07595 -0.02333 0.00636
8 3PY 0.04991 -0.09601 -0.02333 0.11413 -0.01343
9 3PZ -0.01361 0.02619 0.00636 -0.01343 0.06856
10 4XX 0.00035 -0.00977 -0.01251 -0.01500 0.00409
11 4YY -0.00046 -0.00083 0.00035 0.04067 0.00020
12 4ZZ 0.00050 -0.01150 0.00842 -0.01776 -0.00645
13 4XY 0.00057 -0.00631 0.02867 -0.02139 0.00275
14 4XZ -0.00015 0.00172 -0.00782 0.00275 -0.01208
15 4YZ 0.00033 -0.00363 0.00275 -0.01232 0.02548
16 2 O 1S 0.01372 -0.01874 0.03132 -0.06609 0.01803
17 2S -0.02634 0.02702 -0.06801 0.14353 -0.03915
18 2PX -0.04047 0.09188 0.19177 0.26984 -0.07361
19 2PY 0.08540 -0.19390 0.26984 -0.24982 0.15534
20 2PZ -0.02330 0.05289 -0.07361 0.15534 0.27727
21 3S 0.01859 -0.08636 -0.02649 0.05591 -0.01525
22 3PX -0.01622 0.03266 0.13919 0.15222 -0.04152
23 3PY 0.03423 -0.06892 0.15222 -0.10991 0.08763
24 3PZ -0.00934 0.01880 -0.04152 0.08763 0.18742
25 4XX 0.00008 -0.00036 0.01480 0.00505 -0.00138
26 4YY -0.00675 0.01213 -0.02084 0.00769 -0.01200
27 4ZZ 0.00140 -0.00277 0.00118 -0.00249 0.01058
28 4XY 0.00482 -0.00881 -0.00793 -0.01754 0.00749
29 4XZ -0.00132 0.00240 0.00216 0.00749 0.00788
30 4YZ 0.00278 -0.00507 0.00749 -0.01010 -0.01664
6 7 8 9 10
6 3S 0.81951
7 3PX 0.08529 0.03005
8 3PY -0.18000 -0.00970 0.04592
9 3PZ 0.04910 0.00264 -0.00558 0.02698
10 4XX -0.00229 -0.00650 -0.00252 0.00069 0.00240
11 4YY -0.02839 0.00286 0.01021 0.00165 -0.00256
12 4ZZ 0.00277 0.00087 -0.00184 -0.00393 0.00059
13 4XY 0.01842 0.00820 -0.00197 -0.00068 -0.00097
14 4XZ -0.00502 -0.00224 -0.00068 -0.00426 0.00027
15 4YZ 0.01060 -0.00068 -0.00113 0.00899 0.00107
16 2 O 1S 0.03703 0.00244 -0.00514 0.00140 0.00272
17 2S -0.09961 -0.00531 0.01120 -0.00306 -0.00601
18 2PX -0.04872 0.09543 0.06322 -0.01725 -0.03730
19 2PY 0.10281 0.06322 -0.00804 0.03640 -0.00128
20 2PZ -0.02804 -0.01725 0.03640 0.11546 0.00035
21 3S -0.12983 -0.00662 0.01397 -0.00381 -0.00078
22 3PX -0.03572 0.06318 0.04161 -0.01135 -0.02324
23 3PY 0.07539 0.04161 -0.00491 0.02395 -0.00383
24 3PZ -0.02056 -0.01135 0.02395 0.07636 0.00105
25 4XX 0.00078 0.00573 0.00215 -0.00059 -0.00166
26 4YY -0.00262 -0.00569 -0.00222 -0.00328 0.00084
27 4ZZ 0.00144 -0.00011 0.00024 0.00382 0.00029
28 4XY 0.00240 -0.00492 -0.00306 0.00190 0.00216
29 4XZ -0.00065 0.00134 0.00190 0.00338 -0.00059
30 4YZ 0.00138 0.00190 -0.00176 -0.00713 -0.00019
11 12 13 14 15
11 4YY 0.00501
12 4ZZ -0.00202 0.00186
13 4XY -0.00087 0.00184 0.00416
14 4XZ -0.00054 0.00027 -0.00092 0.00103
15 4YZ -0.00050 -0.00057 0.00040 -0.00163 0.00369
16 2 O 1S -0.01050 0.00527 0.00933 -0.00254 0.00537
17 2S 0.02021 -0.01108 -0.01850 0.00505 -0.01065
18 2PX 0.04059 -0.00713 0.01797 -0.00490 -0.01624
19 2PY -0.00567 0.01506 0.03766 -0.01624 0.02168
20 2PZ 0.02337 -0.02593 -0.01624 -0.01745 0.03683
21 3S 0.01240 -0.00333 -0.00930 0.00254 -0.00536
22 3PX 0.02450 -0.00258 0.01453 -0.00396 -0.00921
23 3PY 0.00119 0.00543 0.01931 -0.00921 0.01111
24 3PZ 0.01410 -0.01591 -0.00921 -0.01195 0.02523
25 4XX 0.00155 0.00015 0.00166 -0.00045 -0.00048
26 4YY -0.00068 -0.00062 -0.00285 0.00145 -0.00164
27 4ZZ 0.00022 -0.00038 0.00005 -0.00069 0.00146
28 4XY -0.00235 0.00054 -0.00053 -0.00004 0.00144
29 4XZ 0.00132 -0.00083 -0.00004 -0.00067 0.00094
30 4YZ -0.00135 0.00174 0.00144 0.00094 -0.00220
16 17 18 19 20
16 2 O 1S 2.08328
17 2S -0.19414 0.53470
18 2PX 0.01559 -0.03881 0.63090
19 2PY -0.03290 0.08190 -0.02814 0.67695
20 2PZ 0.00897 -0.02234 0.00767 -0.01620 0.62198
21 3S -0.21511 0.51678 -0.11859 0.25026 -0.06827
22 3PX 0.01420 -0.03413 0.39597 0.02599 -0.00709
23 3PY -0.02996 0.07203 0.02599 0.35343 0.01496
24 3PZ 0.00817 -0.01965 -0.00709 0.01496 0.40420
25 4XX -0.00976 0.00362 0.02583 0.01560 -0.00425
26 4YY -0.00992 0.00599 -0.01452 -0.03947 -0.00836
27 4ZZ -0.00972 0.00316 -0.00601 0.01268 0.01567
28 4XY 0.00012 -0.00167 -0.03545 0.00857 0.00290
29 4XZ -0.00003 0.00046 0.00967 0.00290 0.01839
30 4YZ 0.00007 -0.00096 0.00290 0.00493 -0.03881
21 22 23 24 25
21 3S 0.56265
22 3PX -0.07011 0.25229
23 3PY 0.14796 0.03721 0.19140
24 3PZ -0.04036 -0.01015 0.02142 0.26408
25 4XX 0.00449 0.01726 0.00993 -0.00271 0.00156
26 4YY -0.00242 -0.01191 -0.02122 -0.00686 -0.00143
27 4ZZ 0.00583 -0.00331 0.00699 0.01074 0.00000
28 4XY 0.00488 -0.02168 0.00196 0.00292 -0.00133
29 4XZ -0.00133 0.00591 0.00292 0.01188 0.00036
30 4YZ 0.00281 0.00292 0.00113 -0.02508 0.00049
26 27 28 29 30
26 4YY 0.00308
27 4ZZ -0.00077 0.00074
28 4XY 0.00026 0.00054 0.00213
29 4XZ -0.00066 0.00045 -0.00042 0.00071
30 4YZ 0.00015 -0.00094 -0.00030 -0.00108 0.00248
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08442
2 2S -0.03326 0.41269
3 2PX 0.00000 0.00000 0.22712
4 2PY 0.00000 0.00000 0.00000 0.44012
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.18588
6 3S -0.04284 0.37308 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.04327 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.06503 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03906
10 4XX 0.00003 -0.00694 0.00000 0.00000 0.00000
11 4YY -0.00004 -0.00059 0.00000 0.00000 0.00000
12 4ZZ 0.00004 -0.00817 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 -0.00061 -0.00082 -0.00365 -0.00027
17 2S -0.00043 0.00620 0.00976 0.04345 0.00323
18 2PX -0.00061 0.00956 0.00961 0.04332 0.00322
19 2PY -0.00273 0.04257 0.04332 0.05312 0.01436
20 2PZ -0.00020 0.00317 0.00322 0.01436 0.02799
21 3S 0.00154 -0.03753 0.00398 0.01772 0.00132
22 3PX -0.00115 0.00832 0.03307 0.03034 0.00226
23 3PY -0.00512 0.03707 0.03034 0.00973 0.01005
24 3PZ -0.00038 0.00276 0.00226 0.01005 0.05637
25 4XX 0.00000 -0.00008 0.00019 0.00150 0.00011
26 4YY -0.00078 0.00494 0.00603 0.00220 0.00200
27 4ZZ 0.00002 -0.00055 -0.00013 -0.00059 0.00025
28 4XY -0.00044 0.00164 0.00098 0.00348 0.00068
29 4XZ -0.00003 0.00012 0.00007 0.00068 0.00085
30 4YZ -0.00015 0.00054 0.00068 0.00115 0.00380
6 7 8 9 10
6 3S 0.81951
7 3PX 0.00000 0.03005
8 3PY 0.00000 0.00000 0.04592
9 3PZ 0.00000 0.00000 0.00000 0.02698
10 4XX -0.00144 0.00000 0.00000 0.00000 0.00240
11 4YY -0.01789 0.00000 0.00000 0.00000 -0.00085
12 4ZZ 0.00174 0.00000 0.00000 0.00000 0.00020
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00215 -0.00010 -0.00044 -0.00003 0.00005
17 2S -0.03252 0.00105 0.00469 0.00035 -0.00085
18 2PX -0.00308 0.01313 0.00524 0.00039 0.00123
19 2PY -0.01373 0.00524 -0.00002 0.00174 0.00023
20 2PZ -0.00102 0.00039 0.00174 0.01892 0.00002
21 3S -0.07903 0.00177 0.00790 0.00059 -0.00025
22 3PX -0.00757 0.03153 0.00819 0.00061 -0.00194
23 3PY -0.03370 0.00819 -0.00087 0.00271 0.00174
24 3PZ -0.00251 0.00061 0.00271 0.04287 0.00013
25 4XX 0.00028 -0.00072 0.00096 0.00007 -0.00021
26 4YY -0.00107 0.00138 -0.00074 0.00046 0.00029
27 4ZZ 0.00050 0.00002 0.00010 -0.00026 0.00003
28 4XY -0.00013 0.00060 -0.00001 0.00004 0.00011
29 4XZ -0.00001 0.00004 0.00004 0.00023 0.00001
30 4YZ -0.00004 0.00004 0.00000 0.00103 0.00002
11 12 13 14 15
11 4YY 0.00501
12 4ZZ -0.00067 0.00186
13 4XY 0.00000 0.00000 0.00416
14 4XZ 0.00000 0.00000 0.00000 0.00103
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00369
16 2 O 1S -0.00078 0.00004 -0.00056 -0.00004 -0.00018
17 2S 0.00719 -0.00110 0.00420 0.00031 0.00139
18 2PX 0.00927 -0.00040 0.00107 0.00008 0.00143
19 2PY 0.00134 -0.00176 0.00838 0.00143 0.00278
20 2PZ 0.00307 0.00091 0.00143 0.00134 0.00597
21 3S 0.00522 -0.00099 0.00101 0.00008 0.00034
22 3PX 0.00698 -0.00052 0.00243 0.00018 0.00039
23 3PY -0.00038 -0.00231 0.00080 0.00039 0.00026
24 3PZ 0.00231 -0.00064 0.00039 0.00123 0.00546
25 4XX 0.00053 0.00002 0.00008 0.00001 0.00006
26 4YY -0.00019 -0.00016 0.00062 0.00019 0.00021
27 4ZZ 0.00006 -0.00006 -0.00001 0.00002 0.00009
28 4XY 0.00051 -0.00008 0.00006 0.00000 0.00015
29 4XZ 0.00017 0.00002 0.00000 -0.00004 0.00017
30 4YZ 0.00017 0.00010 0.00015 0.00017 0.00052
16 17 18 19 20
16 2 O 1S 2.08328
17 2S -0.04537 0.53470
18 2PX 0.00000 0.00000 0.63090
19 2PY 0.00000 0.00000 0.00000 0.67695
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62198
21 3S -0.03598 0.39464 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.19859 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.17725 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.20272
25 4XX -0.00033 0.00198 0.00000 0.00000 0.00000
26 4YY -0.00033 0.00328 0.00000 0.00000 0.00000
27 4ZZ -0.00033 0.00173 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.56265
22 3PX 0.00000 0.25229
23 3PY 0.00000 0.00000 0.19140
24 3PZ 0.00000 0.00000 0.00000 0.26408
25 4XX 0.00314 0.00000 0.00000 0.00000 0.00156
26 4YY -0.00169 0.00000 0.00000 0.00000 -0.00048
27 4ZZ 0.00408 0.00000 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00308
27 4ZZ -0.00026 0.00074
28 4XY 0.00000 0.00000 0.00213
29 4XZ 0.00000 0.00000 0.00000 0.00071
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00248
Gross orbital populations:
1
1 1 C 1S 1.99789
2 2S 0.81493
3 2PX 0.41294
4 2PY 0.73201
5 2PZ 0.35117
6 3S 0.96068
7 3PX 0.13651
8 3PY 0.14043
9 3PZ 0.13575
10 4XX -0.00600
11 4YY 0.02043
12 4ZZ -0.01194
13 4XY 0.02422
14 4XZ 0.00636
15 4YZ 0.02270
16 2 O 1S 1.99568
17 2S 0.93789
18 2PX 0.92295
19 2PY 1.01046
20 2PZ 0.90600
21 3S 0.85049
22 3PX 0.56399
23 3PY 0.42754
24 3PZ 0.59041
25 4XX 0.00867
26 4YY 0.01895
27 4ZZ 0.00546
28 4XY 0.00971
29 4XZ 0.00303
30 4YZ 0.01066
Condensed to atoms (all electrons):
1 2
1 C 5.110376 0.627725
2 O 0.627725 7.634175
Mulliken atomic charges:
1
1 C 0.261900
2 O -0.261900
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.261900
2 O -0.261900
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 283.1969
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0985 Y= -0.2079 Z= 0.0567 Tot= 0.2370
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.4253 YY= -12.3800 ZZ= -10.0584
XY= 1.1772 XZ= -0.3205 YZ= 0.6826
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5293 YY= -1.4254 ZZ= 0.8961
XY= 1.1772 XZ= -0.3205 YZ= 0.6826
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 25.8304 YYY= -65.9660 ZZZ= 15.1841 XYY= 13.0278
XXY= -20.7431 XXZ= 5.5868 XZZ= 8.6231 YZZ= -19.3098
YYZ= 7.7881 XYZ= -1.2888
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -54.5798 YYYY= -265.4053 ZZZZ= -24.3810 XXXY= 53.6591
XXXZ= -14.4600 YYYX= 65.0294 YYYZ= 38.9721 ZZZX= -13.9350
ZZZY= 31.0866 XXYY= -54.4184 XXZZ= -13.3843 YYZZ= -45.3298
XXYZ= 11.9281 YYXZ= -8.4355 ZZXY= 17.9400
N-N= 2.292271328161D+01 E-N=-3.114449472987D+02 KE= 1.125000028499D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.67505 29.14627
2 O -11.35282 16.01570
3 O -1.53343 2.89309
4 O -0.79832 2.64642
5 O -0.64184 1.98798
6 O -0.64184 1.98798
7 O -0.54516 1.57256
8 V 0.17045 1.46945
9 V 0.17045 1.46945
10 V 0.40970 1.00616
11 V 0.73343 2.12181
12 V 0.73343 2.12181
13 V 0.76008 1.86433
14 V 0.99714 2.12578
15 V 1.12937 3.89936
16 V 1.20654 3.51871
17 V 1.20654 3.51871
18 V 1.61738 2.60444
19 V 1.74272 2.59467
20 V 1.74272 2.59467
21 V 1.86240 2.99897
22 V 1.86240 2.99897
23 V 2.27370 3.09201
24 V 2.27370 3.09201
25 V 2.81915 4.93367
26 V 2.97559 3.94865
27 V 2.97559 3.94865
28 V 3.39033 5.67960
29 V 4.11902 10.50236
30 V 4.30900 9.72819
Total kinetic energy from orbitals= 1.125000028499D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Jan 26 17:17:45 2006, MaxMem= 104857600 cpu: 0.2
(Enter //g03/l9999.exe)
Test job not archived.
1\1\GINC-KOH18\SP\RHF\6-31G(d)\C1O1\ADAM\26-Jan-2006\0\\#P GFINPUT IOP
(6/7=3) #HF/6-31G* POP=FULL DENSITY NOSYM #SP\\CO sp\\0,1\C,0,-0.61187
,1.401829,-0.375526\O,0,-1.072579,2.374082,-0.640747\\Version=IA32L-G0
3RevC.01\HF=-112.7377846\RMSD=1.048e-04\Dipole=0.0387677,-0.0818124,0.
0223177\PG=C*V [C*(C1O1)]\\@
A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG
WHICH IS BUT SAYING IN OTHER WORDS,
THAT HE IS WISER TODAY THAN HE WAS YESTERDAY.
-- JONATHAN SWIFT
Job cpu time: 0 days 0 hours 0 minutes 17.7 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 03 at Thu Jan 26 17:17:48 2006.
|
