-
Notifications
You must be signed in to change notification settings - Fork 5
/
uhf-opt.out
893 lines (825 loc) · 49.7 KB
/
uhf-opt.out
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
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
*******************************************
Scalable Molecular Analysis Solver for
High performance computing systems
SMASH Version 3.0.0
written by K. ISHIMURA
*******************************************
The job started at Mon Aug 2 00:00:57 2021
Master node is smash.jp
Number of processes = 2
Number of threads = 12
--------------
Input data
--------------
job runtype=optimize scftype=uhf method=hf basis=6-31G(d) multi=3
geom
--------------
-------------------------------------------------------------------------
Job information
-------------------------------------------------------------------------
Runtype = OPT , Method = HF , Basis = 6-31G(D)
Memory = 8000MB , SCFtype = UHF , Precision= MEDIUM
Charge = 0.0 , Multi = 3 , Spher = T
Bohr = F , Guess = HUCKEL , Multipole= DIPOLE
Pop = MULLIKEN , Iprint = 3
Nopt = 100 , Optconv = 1.00E-04 , Cartesian= F
Fbond = 1.20E+00
-------------------------------------------------------------------------
------------------------------------------------
Computational condition
------------------------------------------------
Number of atoms = 3
Number of alpha electrons = 5
Number of beta electrons = 3
Number of basis shells = 10
Number of basis contracted functions = 18
Number of basis primitive functions = 23
------------------------------------------------
----------------------------------------------------
Molecular Geometry (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.0000000
H 0.0000000 -0.8288400 0.7079000
H 0.0000000 0.8288400 0.7079000
----------------------------------------------------
-------------
Basis set
-------------
C
S 6
3047.5248800 0.00183474
457.3695180 0.01403732
103.9486850 0.06884262
29.2101553 0.23218444
9.2866630 0.46794135
3.1639270 0.36231199
S 3
7.8682723 -0.11933242
1.8812885 -0.16085415
0.5442493 1.14345644
P 3
7.8682723 0.06899907
1.8812885 0.31642396
0.5442493 0.74430829
S 1
0.1687145 1.00000000
P 1
0.1687145 1.00000000
D 1
0.8000000 1.00000000
****
H
S 3
18.7311370 0.03349460
2.8253944 0.23472695
0.6401217 0.81375733
S 1
0.1612778 1.00000000
****
Nuclear repulsion energy = 6.145036279 Hartree
=====================
Guess calculation
=====================
Guess MOs are generated using extended Huckel orbitals.
If the calculation stops at the beginning of SCF, increase the stack size.
bash: Write the following two lines in the ~/.bashrc file.
ulimit -s unlimited
export OMP_STACKSIZE=1G
tcsh: Write the following two lines in the ~/.tcshrc file.
unlimit
setenv OMP_STACKSIZE 1G
Step CPU : 0.4, Total CPU : 0.4 of Master process
Step Wall : 0.0, Total Wall : 0.0 at Mon Aug 2 00:00:57 2021
==========================================================================
Unrestricted Hartree-Fock calculation
==========================================================================
SCFConv = DIIS , Dconv = 5.00E-06, MaxIter = 150
Cutint2 = 1.00E-11, ThreshEx = 3.00E+01, ThreshOver = 1.00E-06
MaxDIIS = 20 , ThreshDIIS = 6.00E-01
--------------------------------------------------------------------------
Iter SubIt Total Energy Delta Energy Delta Density DIIS Error
1 1 -38.820679080 -38.820679080 0.190619522 0.166826436
2 2 -38.895639937 -0.074960857 0.062944200 0.030465256
3 3 -38.900010641 -0.004370703 0.021788806 0.008416929
4 4 -38.900454678 -0.000444038 0.003774316 0.001806692
5 5 -38.900475129 -0.000020450 0.001612268 0.000909075
6 6 -38.900478701 -0.000003572 0.000874683 0.000285750
7 7 -38.900479650 -0.000000949 0.000381979 0.000105994
8 8 -38.900479791 -0.000000141 0.000051070 0.000018577
9 9 -38.900479793 -0.000000002 0.000007980 0.000003051
10 10 -38.900479793 -0.000000000 0.000001491 0.000000615
--------------------------------------------
SCF Converged.
UHF Energy = -38.900479793 Hartree
--------------------------------------------
-------------------------------
Sz = 1.000
S-squared = 2.013
-------------------------------
--------------------------------------------------------------------------------
Orbital Energies (Hartree)
--------------------------------------------------------------------------------
Alpha Occupied: -11.27233 -0.95431 -0.55960 -0.50957 -0.41677
Alpha Virtual : 0.26794 0.30170 0.71096 0.71709 0.72325
Alpha Virtual : 0.97403 1.11803 1.20440 1.89047 1.89311
Alpha Virtual : 1.91176 2.27493 2.54968
Beta Occupied: -11.22016 -0.79572 -0.51646
Beta Virtual : 0.10607 0.17560 0.29748 0.35222 0.73864
Beta Virtual : 0.86839 0.89678 1.04724 1.16915 1.24682
Beta Virtual : 2.01452 2.03881 2.07368 2.39264 2.62262
--------------------------------------------------------------------------------
-------------------------
Alpha MO coefficients
-------------------------
1 2 3 4 5
Orbital Energy -11.27233 -0.95431 -0.55960 -0.50957 -0.41677
1 1 C S -0.995758 -0.208969 0.000000 0.068857 -0.000000
2 1 C S -0.025361 0.424884 -0.000000 -0.158827 0.000000
3 1 C Px -0.000000 0.000000 0.000000 0.000000 0.622508
4 1 C Py 0.000000 0.000000 -0.474086 0.000000 -0.000000
5 1 C Pz -0.000233 0.051007 0.000000 0.547362 0.000000
6 1 C S 0.011340 0.462693 -0.000000 -0.314997 -0.000000
7 1 C Px 0.000000 0.000000 -0.000000 0.000000 0.504551
8 1 C Py -0.000000 0.000000 -0.230429 -0.000000 -0.000000
9 1 C Pz 0.002320 0.029746 0.000000 0.361146 -0.000000
10 1 C D-2 0.000000 0.000000 -0.000000 0.000000 0.000000
11 1 C D-1 0.000000 0.000000 -0.035779 0.000000 -0.000000
12 1 C D0 -0.000092 0.008100 0.000000 0.000155 -0.000000
13 1 C D+1 -0.000000 0.000000 0.000000 -0.000000 -0.002573
14 1 C D+2 -0.000501 -0.002563 -0.000000 -0.019205 0.000000
15 2 H S 0.000288 0.152949 0.230523 0.137626 -0.000000
16 2 H S -0.003325 0.027893 0.191511 0.104334 -0.000000
17 3 H S 0.000288 0.152949 -0.230523 0.137626 0.000000
18 3 H S -0.003325 0.027893 -0.191511 0.104334 0.000000
6 7 8 9 10
Orbital Energy 0.26794 0.30170 0.71096 0.71709 0.72325
1 1 C S 0.114794 0.000000 -0.000000 0.039699 0.000000
2 1 C S -0.125461 -0.000000 0.000000 -0.510641 -0.000000
3 1 C Px 0.000000 0.000000 0.000000 -0.000000 1.045465
4 1 C Py -0.000000 0.330918 -0.729702 -0.000000 0.000000
5 1 C Pz -0.201054 -0.000000 -0.000000 0.942899 0.000000
6 1 C S -2.000500 -0.000000 0.000000 0.255761 0.000000
7 1 C Px 0.000000 0.000000 -0.000000 0.000000 -1.107244
8 1 C Py -0.000000 1.305950 1.268976 0.000000 -0.000000
9 1 C Pz -1.033122 -0.000000 0.000000 -1.194474 -0.000000
10 1 C D-2 0.000000 0.000000 -0.000000 -0.000000 0.000000
11 1 C D-1 0.000000 -0.024321 -0.100611 -0.000000 0.000000
12 1 C D0 -0.001006 0.000000 0.000000 -0.004565 0.000000
13 1 C D+1 0.000000 0.000000 -0.000000 -0.000000 -0.009541
14 1 C D+2 -0.006240 -0.000000 0.000000 -0.027608 -0.000000
15 2 H S 0.015032 0.086412 0.424856 0.132670 -0.000000
16 2 H S 1.548354 1.542675 0.001308 0.107795 0.000000
17 3 H S 0.015032 -0.086412 -0.424856 0.132670 0.000000
18 3 H S 1.548354 -1.542675 -0.001308 0.107795 -0.000000
11 12 13 14 15
Orbital Energy 0.97403 1.11803 1.20440 1.89047 1.89311
1 1 C S 0.033004 0.000000 -0.047783 0.001085 -0.000000
2 1 C S 1.408015 -0.000000 1.366410 -0.015049 0.000000
3 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 -0.011577
4 1 C Py 0.000000 -0.870611 -0.000000 0.000000 -0.000000
5 1 C Pz 0.029306 -0.000000 0.594001 0.014428 -0.000000
6 1 C S -2.751550 0.000000 -2.475088 0.016327 -0.000000
7 1 C Px 0.000000 0.000000 0.000000 0.000000 0.009267
8 1 C Py -0.000000 1.201977 0.000000 -0.000000 0.000000
9 1 C Pz -1.035425 0.000000 -0.895105 -0.001790 -0.000000
10 1 C D-2 -0.000000 -0.000000 0.000000 -0.000000 0.000000
11 1 C D-1 -0.000000 0.221814 0.000000 0.000000 -0.000000
12 1 C D0 0.046129 0.000000 -0.039625 0.973892 -0.000000
13 1 C D+1 0.000000 0.000000 0.000000 -0.000000 -0.999951
14 1 C D+2 -0.180298 -0.000000 0.150297 0.226796 -0.000000
15 2 H S 0.581286 -0.695438 -0.650011 -0.013775 0.000000
16 2 H S 0.666208 1.351801 1.303933 0.000390 0.000000
17 3 H S 0.581286 0.695438 -0.650011 -0.013775 0.000000
18 3 H S 0.666208 -1.351801 1.303933 0.000390 0.000000
------------------------
Beta MO coefficients
------------------------
1 2 3 4 5
Orbital Energy -11.22016 -0.79572 -0.51646 0.10607 0.17560
1 1 C S -0.996701 -0.172218 0.000000 -0.120541 0.000000
2 1 C S -0.020681 0.333576 0.000000 0.113502 0.000000
3 1 C Px -0.000000 -0.000000 0.000000 -0.000000 -0.358400
4 1 C Py 0.000000 0.000000 0.413189 0.000000 0.000000
5 1 C Pz -0.000744 0.188462 -0.000000 -0.279683 0.000000
6 1 C S 0.009961 0.298008 -0.000000 0.769079 -0.000000
7 1 C Px 0.000000 0.000000 -0.000000 -0.000000 -0.751125
8 1 C Py -0.000000 -0.000000 0.172073 0.000000 -0.000000
9 1 C Pz 0.001785 0.055558 -0.000000 -0.440551 0.000000
10 1 C D-2 0.000000 0.000000 0.000000 0.000000 0.000000
11 1 C D-1 0.000000 -0.000000 0.049577 0.000000 -0.000000
12 1 C D0 0.000170 0.005496 -0.000000 -0.022512 0.000000
13 1 C D+1 -0.000000 0.000000 -0.000000 0.000000 -0.024504
14 1 C D+2 0.000826 -0.034486 0.000000 -0.007924 -0.000000
15 2 H S 0.000312 0.209897 -0.256244 -0.089996 0.000000
16 2 H S -0.002768 0.107702 -0.268997 -0.246954 0.000000
17 3 H S 0.000312 0.209897 0.256244 -0.089996 -0.000000
18 3 H S -0.002768 0.107702 0.268997 -0.246954 0.000000
6 7 8 9 10
Orbital Energy 0.29748 0.35222 0.73864 0.86839 0.89678
1 1 C S 0.109968 0.000000 0.000000 0.074419 -0.000000
2 1 C S -0.102529 -0.000000 -0.000000 -0.224231 -0.000000
3 1 C Px -0.000000 0.000000 -0.000000 -0.000000 -1.162501
4 1 C Py -0.000000 0.334845 -0.701164 0.000000 -0.000000
5 1 C Pz -0.219271 -0.000000 -0.000000 1.002414 -0.000000
6 1 C S -2.008980 -0.000000 0.000000 -0.499717 0.000000
7 1 C Px -0.000000 0.000000 0.000000 0.000000 0.957315
8 1 C Py -0.000000 1.365884 1.267880 0.000000 0.000000
9 1 C Pz -1.111226 -0.000000 0.000000 -1.320347 0.000000
10 1 C D-2 0.000000 0.000000 -0.000000 -0.000000 0.000000
11 1 C D-1 -0.000000 0.011298 -0.096787 -0.000000 0.000000
12 1 C D0 -0.019255 -0.000000 0.000000 0.016967 -0.000000
13 1 C D+1 0.000000 -0.000000 -0.000000 -0.000000 -0.016590
14 1 C D+2 0.015362 0.000000 0.000000 -0.042874 0.000000
15 2 H S -0.024596 0.032946 0.449203 0.282781 -0.000000
16 2 H S 1.564340 1.592176 -0.001380 0.278464 0.000000
17 3 H S -0.024596 -0.032946 -0.449203 0.282781 0.000000
18 3 H S 1.564340 -1.592176 0.001380 0.278464 -0.000000
11 12 13 14 15
Orbital Energy 1.04724 1.16915 1.24682 2.01452 2.03881
1 1 C S 0.020584 0.000000 0.057086 0.002610 -0.000000
2 1 C S 1.489822 -0.000000 -1.382192 0.037295 -0.000000
3 1 C Px -0.000000 0.000000 0.000000 -0.000000 -0.000000
4 1 C Py 0.000000 -0.927035 0.000000 -0.000000 0.000000
5 1 C Pz -0.225107 -0.000000 -0.606493 -0.042621 0.000000
6 1 C S -2.738134 -0.000000 2.381867 -0.098329 0.000000
7 1 C Px 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 1 C Py -0.000000 1.144761 -0.000000 0.000000 0.000000
9 1 C Pz -0.799776 -0.000000 0.841517 -0.054963 0.000000
10 1 C D-2 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000
11 1 C D-1 -0.000000 0.184586 -0.000000 -0.000000 0.000000
12 1 C D0 0.002770 0.000000 0.002547 0.949633 -0.000000
13 1 C D+1 0.000000 -0.000000 -0.000000 -0.000000 0.000000
14 1 C D+2 -0.152469 -0.000000 -0.114306 0.307926 -0.000000
15 2 H S 0.545439 -0.699012 0.661193 0.065046 -0.000000
16 2 H S 0.633748 1.280718 -1.250907 0.018039 -0.000000
17 3 H S 0.545439 0.699012 0.661193 0.065046 -0.000000
18 3 H S 0.633748 -1.280718 -1.250907 0.018039 0.000000
Step CPU : 0.1, Total CPU : 0.5 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
=========================================================
Unrestricted Hartree-Fock energy gradient calculation
=========================================================
----------------------------------------------------
Gradient (Hartree/Bohr)
Atom X Y Z
----------------------------------------------------
C 0.0000000 -0.0000000 -0.0664872
H -0.0000000 0.0223017 0.0332436
H -0.0000000 -0.0223017 0.0332436
----------------------------------------------------
-----------------------------------
Geometry convergence check
Optimization cycle: 1 / 100
Optconv = 0.000100
-----------------------------------
Maximum gradient = 0.066487
RMS gradient = 0.029108
-----------------------------------
Step CPU : 0.0, Total CPU : 0.5 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
====================================================
New geometry calculation in redundant coordinate
====================================================
------------------------------------------------------------
Redundant coordinate parameters (Angstrom and Degree)
New Old
------------------------------------------------------------
Bond1 (1,2) 1.0836 1.0900
Bond2 (1,3) 1.0836 1.0900
Angle1 (2,1,3) 123.1159 98.9997
------------------------------------------------------------
----------------------------------------------------
Delta xyz (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.1278780
H 0.0000000 -0.1239643 -0.0639390
H 0.0000000 0.1239643 -0.0639390
----------------------------------------------------
Step CPU : 0.0, Total CPU : 0.5 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
----------------------------------------------------
Molecular Geometry (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.1278780
H 0.0000000 -0.9528043 0.6439610
H 0.0000000 0.9528043 0.6439610
----------------------------------------------------
Nuclear repulsion energy = 6.137935435 Hartree
Step CPU : 0.0, Total CPU : 0.6 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
==========================================================================
Unrestricted Hartree-Fock calculation
==========================================================================
SCFConv = DIIS , Dconv = 5.00E-06, MaxIter = 150
Cutint2 = 1.00E-11, ThreshEx = 3.00E+01, ThreshOver = 1.00E-06
MaxDIIS = 20 , ThreshDIIS = 6.00E-01
--------------------------------------------------------------------------
Iter SubIt Total Energy Delta Energy Delta Density DIIS Error
1 1 -38.958047269 -38.958047269 0.044455425 0.026460285
2 2 -38.919551384 0.038495885 0.010106137 0.008267910
3 3 -38.920036761 -0.000485377 0.004731860 0.004622102
4 4 -38.920133914 -0.000097153 0.002651860 0.002058773
5 5 -38.920153985 -0.000020071 0.000677040 0.000428942
6 6 -38.920155118 -0.000001133 0.000063181 0.000040751
7 7 -38.920155130 -0.000000013 0.000029439 0.000013633
8 8 -38.920155132 -0.000000002 0.000016141 0.000005431
9 9 -38.920155132 -0.000000000 0.000005583 0.000001732
10 10 -38.920155132 -0.000000000 0.000000810 0.000000280
--------------------------------------------
SCF Converged.
UHF Energy = -38.920155132 Hartree
--------------------------------------------
-------------------------------
Sz = 1.000
S-squared = 2.013
-------------------------------
--------------------------------------------------------------------------------
Orbital Energies (Hartree)
--------------------------------------------------------------------------------
Alpha Occupied: -11.26243 -0.94702 -0.60048 -0.46575 -0.40981
Alpha Virtual : 0.26107 0.32008 0.71981 0.72833 0.74825
Alpha Virtual : 0.84908 1.17387 1.18077 1.90493 1.90539
Alpha Virtual : 1.90862 2.38272 2.47966
Beta Occupied: -11.21278 -0.77732 -0.56508
Beta Virtual : 0.13629 0.17592 0.29285 0.35996 0.78022
Beta Virtual : 0.83776 0.89950 0.94286 1.22042 1.22938
Beta Virtual : 2.02573 2.07511 2.09293 2.46516 2.54890
--------------------------------------------------------------------------------
Step CPU : 0.1, Total CPU : 0.6 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
=========================================================
Unrestricted Hartree-Fock energy gradient calculation
=========================================================
----------------------------------------------------
Gradient (Hartree/Bohr)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 -0.0201610
H 0.0000000 -0.0032161 0.0100805
H -0.0000000 0.0032161 0.0100805
----------------------------------------------------
-----------------------------------
Geometry convergence check
Optimization cycle: 2 / 100
Optconv = 0.000100
-----------------------------------
Maximum gradient = 0.020161
RMS gradient = 0.008369
-----------------------------------
Step CPU : 0.0, Total CPU : 0.6 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
====================================================
New geometry calculation in redundant coordinate
====================================================
------------------------------------------------------------
Redundant coordinate parameters (Angstrom and Degree)
New Old
------------------------------------------------------------
Bond1 (1,2) 1.0695 1.0836
Bond2 (1,3) 1.0695 1.0836
Angle1 (2,1,3) 128.7561 123.1159
------------------------------------------------------------
----------------------------------------------------
Delta xyz (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 -0.0000000 0.0357353
H 0.0000000 -0.0115190 -0.0178677
H 0.0000000 0.0115190 -0.0178677
----------------------------------------------------
Step CPU : 0.0, Total CPU : 0.6 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
----------------------------------------------------
Molecular Geometry (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 -0.0000000 0.1636133
H 0.0000000 -0.9643233 0.6260934
H 0.0000000 0.9643233 0.6260934
----------------------------------------------------
Nuclear repulsion energy = 6.211909491 Hartree
Step CPU : 0.0, Total CPU : 0.6 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
==========================================================================
Unrestricted Hartree-Fock calculation
==========================================================================
SCFConv = DIIS , Dconv = 5.00E-06, MaxIter = 150
Cutint2 = 1.00E-11, ThreshEx = 3.00E+01, ThreshOver = 1.00E-06
MaxDIIS = 20 , ThreshDIIS = 6.00E-01
--------------------------------------------------------------------------
Iter SubIt Total Energy Delta Energy Delta Density DIIS Error
1 1 -38.934895016 -38.934895016 0.010466542 0.013789403
2 2 -38.921185068 0.013709949 0.003192326 0.002325392
3 3 -38.921224655 -0.000039587 0.001896841 0.001020463
4 4 -38.921233347 -0.000008692 0.000993245 0.000425666
5 5 -38.921234860 -0.000001513 0.000302855 0.000104120
6 6 -38.921234967 -0.000000107 0.000077583 0.000036956
7 7 -38.921234974 -0.000000007 0.000036706 0.000014986
8 8 -38.921234976 -0.000000001 0.000009615 0.000003419
9 9 -38.921234976 -0.000000000 0.000001464 0.000000763
--------------------------------------------
SCF Converged.
UHF Energy = -38.921234976 Hartree
--------------------------------------------
-------------------------------
Sz = 1.000
S-squared = 2.014
-------------------------------
--------------------------------------------------------------------------------
Orbital Energies (Hartree)
--------------------------------------------------------------------------------
Alpha Occupied: -11.25741 -0.94950 -0.61215 -0.45616 -0.40802
Alpha Virtual : 0.26061 0.32680 0.71880 0.73005 0.76030
Alpha Virtual : 0.82485 1.17670 1.21036 1.90171 1.90897
Alpha Virtual : 1.91148 2.44112 2.44844
Beta Occupied: -11.20829 -0.77868 -0.57868
Beta Virtual : 0.14398 0.17607 0.29316 0.36289 0.79352
Beta Virtual : 0.82210 0.90064 0.93282 1.22556 1.25808
Beta Virtual : 2.02113 2.08512 2.09692 2.51673 2.51728
--------------------------------------------------------------------------------
Step CPU : 0.1, Total CPU : 0.7 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
=========================================================
Unrestricted Hartree-Fock energy gradient calculation
=========================================================
----------------------------------------------------
Gradient (Hartree/Bohr)
Atom X Y Z
----------------------------------------------------
C -0.0000000 -0.0000000 -0.0020288
H 0.0000000 0.0022862 0.0010144
H -0.0000000 -0.0022862 0.0010144
----------------------------------------------------
-----------------------------------
Geometry convergence check
Optimization cycle: 3 / 100
Optconv = 0.000100
-----------------------------------
Maximum gradient = 0.002286
RMS gradient = 0.001359
-----------------------------------
Step CPU : 0.0, Total CPU : 0.7 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
====================================================
New geometry calculation in redundant coordinate
====================================================
------------------------------------------------------------
Redundant coordinate parameters (Angstrom and Degree)
New Old
------------------------------------------------------------
Bond1 (1,2) 1.0711 1.0695
Bond2 (1,3) 1.0711 1.0695
Angle1 (2,1,3) 130.5499 128.7562
------------------------------------------------------------
----------------------------------------------------
Delta xyz (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.0096394
H 0.0000000 -0.0086238 -0.0048197
H 0.0000000 0.0086238 -0.0048197
----------------------------------------------------
Step CPU : 0.0, Total CPU : 0.7 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
----------------------------------------------------
Molecular Geometry (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.1732527
H 0.0000000 -0.9729470 0.6212736
H 0.0000000 0.9729470 0.6212736
----------------------------------------------------
Nuclear repulsion energy = 6.200306873 Hartree
Step CPU : 0.0, Total CPU : 0.7 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
==========================================================================
Unrestricted Hartree-Fock calculation
==========================================================================
SCFConv = DIIS , Dconv = 5.00E-06, MaxIter = 150
Cutint2 = 1.00E-11, ThreshEx = 3.00E+01, ThreshOver = 1.00E-06
MaxDIIS = 20 , ThreshDIIS = 6.00E-01
--------------------------------------------------------------------------
Iter SubIt Total Energy Delta Energy Delta Density DIIS Error
1 1 -38.920288552 -38.920288552 0.003204050 0.002120403
2 2 -38.921300104 -0.001011552 0.000922297 0.000800600
3 3 -38.921303614 -0.000003511 0.000647265 0.000406316
4 4 -38.921304520 -0.000000906 0.000312693 0.000130472
5 5 -38.921304651 -0.000000131 0.000064419 0.000031704
6 6 -38.921304657 -0.000000007 0.000021533 0.000008969
7 7 -38.921304658 -0.000000001 0.000010615 0.000003457
8 8 -38.921304658 -0.000000000 0.000001767 0.000000538
--------------------------------------------
SCF Converged.
UHF Energy = -38.921304658 Hartree
--------------------------------------------
-------------------------------
Sz = 1.000
S-squared = 2.015
-------------------------------
--------------------------------------------------------------------------------
Orbital Energies (Hartree)
--------------------------------------------------------------------------------
Alpha Occupied: -11.25719 -0.94860 -0.61350 -0.45293 -0.40762
Alpha Virtual : 0.25841 0.32734 0.71888 0.73028 0.76759
Alpha Virtual : 0.81835 1.17193 1.21353 1.90144 1.91031
Alpha Virtual : 1.91246 2.42884 2.45375
Beta Occupied: -11.20816 -0.77689 -0.58070
Beta Virtual : 0.14595 0.17614 0.29160 0.36259 0.80117
Beta Virtual : 0.81818 0.90079 0.92982 1.22137 1.26039
Beta Virtual : 2.02060 2.08808 2.09825 2.49813 2.52782
--------------------------------------------------------------------------------
Step CPU : 0.1, Total CPU : 0.8 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
=========================================================
Unrestricted Hartree-Fock energy gradient calculation
=========================================================
----------------------------------------------------
Gradient (Hartree/Bohr)
Atom X Y Z
----------------------------------------------------
C -0.0000000 0.0000000 -0.0003628
H -0.0000000 -0.0000053 0.0001814
H 0.0000000 0.0000053 0.0001814
----------------------------------------------------
-----------------------------------
Geometry convergence check
Optimization cycle: 4 / 100
Optconv = 0.000100
-----------------------------------
Maximum gradient = 0.000363
RMS gradient = 0.000148
-----------------------------------
Step CPU : 0.0, Total CPU : 0.8 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
====================================================
New geometry calculation in redundant coordinate
====================================================
------------------------------------------------------------
Redundant coordinate parameters (Angstrom and Degree)
New Old
------------------------------------------------------------
Bond1 (1,2) 1.0710 1.0711
Bond2 (1,3) 1.0710 1.0711
Angle1 (2,1,3) 130.7268 130.5499
------------------------------------------------------------
----------------------------------------------------
Delta xyz (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 -0.0000000 0.0010473
H 0.0000000 -0.0005404 -0.0005236
H 0.0000000 0.0005404 -0.0005236
----------------------------------------------------
Step CPU : 0.0, Total CPU : 0.8 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
----------------------------------------------------
Molecular Geometry (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.1743000
H 0.0000000 -0.9734875 0.6207500
H 0.0000000 0.9734875 0.6207500
----------------------------------------------------
Nuclear repulsion energy = 6.201068585 Hartree
Step CPU : 0.0, Total CPU : 0.8 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
==========================================================================
Unrestricted Hartree-Fock calculation
==========================================================================
SCFConv = DIIS , Dconv = 5.00E-06, MaxIter = 150
Cutint2 = 1.00E-11, ThreshEx = 3.00E+01, ThreshOver = 1.00E-06
MaxDIIS = 20 , ThreshDIIS = 6.00E-01
--------------------------------------------------------------------------
Iter SubIt Total Energy Delta Energy Delta Density DIIS Error
1 1 -38.921476018 -38.921476018 0.000326068 0.000198988
2 2 -38.921305155 0.000170864 0.000095424 0.000076939
3 3 -38.921305191 -0.000000036 0.000080005 0.000036693
4 4 -38.921305201 -0.000000010 0.000027861 0.000008815
5 5 -38.921305202 -0.000000001 0.000004281 0.000002123
--------------------------------------------
SCF Converged.
UHF Energy = -38.921305202 Hartree
--------------------------------------------
-------------------------------
Sz = 1.000
S-squared = 2.015
-------------------------------
--------------------------------------------------------------------------------
Orbital Energies (Hartree)
--------------------------------------------------------------------------------
Alpha Occupied: -11.25710 -0.94861 -0.61375 -0.45263 -0.40757
Alpha Virtual : 0.25829 0.32747 0.71886 0.73032 0.76819
Alpha Virtual : 0.81770 1.17176 1.21420 1.90137 1.91042
Alpha Virtual : 1.91255 2.42725 2.45541
Beta Occupied: -11.20808 -0.77683 -0.58101
Beta Virtual : 0.14616 0.17615 0.29153 0.36261 0.80181
Beta Virtual : 0.81774 0.90081 0.92958 1.22127 1.26100
Beta Virtual : 2.02050 2.08836 2.09837 2.49656 2.52932
--------------------------------------------------------------------------------
Step CPU : 0.0, Total CPU : 0.8 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
=========================================================
Unrestricted Hartree-Fock energy gradient calculation
=========================================================
----------------------------------------------------
Gradient (Hartree/Bohr)
Atom X Y Z
----------------------------------------------------
C -0.0000000 0.0000000 -0.0000021
H 0.0000000 0.0000082 0.0000010
H -0.0000000 -0.0000082 0.0000010
----------------------------------------------------
-----------------------------------
Geometry convergence check
Optimization cycle: 5 / 100
Optconv = 0.000100
-----------------------------------
Maximum gradient = 0.000008
RMS gradient = 0.000004
-----------------------------------
============================
==== Geometry converged ====
============================
Step CPU : 0.0, Total CPU : 0.9 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
--------------------------------------------------------------------------------
Orbital Energies (Hartree)
--------------------------------------------------------------------------------
Alpha Occupied: -11.25710 -0.94861 -0.61375 -0.45263 -0.40757
Alpha Virtual : 0.25829 0.32747 0.71886 0.73032 0.76819
Alpha Virtual : 0.81770 1.17176 1.21420 1.90137 1.91042
Alpha Virtual : 1.91255 2.42725 2.45541
Beta Occupied: -11.20808 -0.77683 -0.58101
Beta Virtual : 0.14616 0.17615 0.29153 0.36261 0.80181
Beta Virtual : 0.81774 0.90081 0.92958 1.22127 1.26100
Beta Virtual : 2.02050 2.08836 2.09837 2.49656 2.52932
--------------------------------------------------------------------------------
-------------------------
Alpha MO coefficients
-------------------------
1 2 3 4 5
Orbital Energy -11.25710 -0.94861 -0.61375 -0.45263 -0.40757
1 1 C S -0.995668 -0.211482 -0.000000 -0.050229 0.000000
2 1 C S -0.025424 0.427974 0.000000 0.109596 -0.000000
3 1 C Px 0.000000 -0.000000 -0.000000 -0.000000 -0.615506
4 1 C Py -0.000000 0.000000 -0.471998 0.000000 0.000000
5 1 C Pz -0.000280 0.027066 -0.000000 -0.571746 0.000000
6 1 C S 0.010555 0.465137 0.000000 0.282375 -0.000000
7 1 C Px -0.000000 -0.000000 -0.000000 -0.000000 -0.511943
8 1 C Py 0.000000 -0.000000 -0.208429 0.000000 -0.000000
9 1 C Pz 0.001278 0.015723 -0.000000 -0.421347 0.000000
10 1 C D-2 0.000000 0.000000 0.000000 -0.000000 -0.000000
11 1 C D-1 -0.000000 0.000000 -0.029782 -0.000000 -0.000000
12 1 C D0 -0.000060 -0.002380 0.000000 0.007395 -0.000000
13 1 C D+1 -0.000000 -0.000000 -0.000000 0.000000 0.001567
14 1 C D+2 -0.000257 -0.009446 0.000000 0.018677 -0.000000
15 2 H S 0.000585 0.151584 0.235353 -0.115651 0.000000
16 2 H S -0.002984 0.028702 0.158803 -0.109058 -0.000000
17 3 H S 0.000585 0.151584 -0.235353 -0.115651 0.000000
18 3 H S -0.002984 0.028702 -0.158803 -0.109058 0.000000
6 7 8 9 10
Orbital Energy 0.25829 0.32747 0.71886 0.73032 0.76819
1 1 C S -0.118166 -0.000000 -0.026813 -0.000000 0.000000
2 1 C S 0.142288 -0.000000 0.066450 0.000000 -0.000000
3 1 C Px 0.000000 0.000000 -0.000000 1.049642 0.000000
4 1 C Py -0.000000 0.340400 -0.000000 0.000000 -0.733402
5 1 C Pz 0.157656 0.000000 -0.946235 -0.000000 0.000000
6 1 C S 1.932018 0.000000 0.164911 -0.000000 0.000000
7 1 C Px 0.000000 -0.000000 0.000000 -1.103870 -0.000000
8 1 C Py -0.000000 1.666907 0.000000 -0.000000 1.971795
9 1 C Pz 0.682531 0.000000 1.162220 0.000000 -0.000000
10 1 C D-2 0.000000 0.000000 0.000000 -0.000000 0.000000
11 1 C D-1 0.000000 -0.011337 -0.000000 0.000000 -0.111335
12 1 C D0 0.005684 -0.000000 0.024847 0.000000 -0.000000
13 1 C D+1 -0.000000 0.000000 -0.000000 -0.005889 -0.000000
14 1 C D+2 0.016300 -0.000000 0.055600 0.000000 0.000000
15 2 H S -0.066325 0.015716 -0.247361 -0.000000 0.420290
16 2 H S -1.430444 1.854991 -0.008760 -0.000000 0.637165
17 3 H S -0.066325 -0.015716 -0.247361 0.000000 -0.420290
18 3 H S -1.430444 -1.854991 -0.008760 0.000000 -0.637165
11 12 13 14 15
Orbital Energy 0.81770 1.17176 1.21420 1.90137 1.91042
1 1 C S 0.009545 0.047724 0.000000 0.000000 0.000877
2 1 C S 1.213073 -1.544113 -0.000000 0.000000 0.004426
3 1 C Px 0.000000 -0.000000 0.000000 -0.000000 -0.000000
4 1 C Py -0.000000 0.000000 -0.923468 -0.000000 -0.000000
5 1 C Pz -0.308961 -0.422496 -0.000000 0.000000 0.007220
6 1 C S -1.873441 2.774682 0.000000 -0.000000 -0.018493
7 1 C Px 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 1 C Py 0.000000 -0.000000 1.217807 0.000000 -0.000000
9 1 C Pz -0.102867 0.656765 0.000000 -0.000000 -0.012522
10 1 C D-2 -0.000000 0.000000 -0.000000 1.000000 -0.000000
11 1 C D-1 -0.000000 -0.000000 0.236033 0.000000 -0.000000
12 1 C D0 -0.044854 -0.046970 -0.000000 0.000000 0.953623
13 1 C D+1 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
14 1 C D+2 -0.139625 -0.153232 -0.000000 -0.000000 -0.301027
15 2 H S 0.540397 0.579787 -0.738923 -0.000000 0.007755
16 2 H S 0.141513 -1.348531 1.297215 0.000000 0.005503
17 3 H S 0.540397 0.579787 0.738923 0.000000 0.007755
18 3 H S 0.141513 -1.348531 -1.297215 0.000000 0.005503
------------------------
Beta MO coefficients
------------------------
1 2 3 4 5
Orbital Energy -11.20808 -0.77683 -0.58101 0.14616 0.17615
1 1 C S -0.996689 0.180265 -0.000000 -0.089553 0.000000
2 1 C S -0.020408 -0.352903 0.000000 0.085474 -0.000000
3 1 C Px 0.000000 -0.000000 -0.000000 0.000000 0.358291
4 1 C Py -0.000000 -0.000000 -0.422494 -0.000000 -0.000000
5 1 C Pz -0.000723 -0.134299 -0.000000 -0.313547 0.000000
6 1 C S 0.009259 -0.290724 0.000000 0.590394 -0.000000
7 1 C Px -0.000000 -0.000000 -0.000000 0.000000 0.751332
8 1 C Py 0.000000 0.000000 -0.152458 0.000000 -0.000000
9 1 C Pz 0.000976 -0.035017 0.000000 -0.590843 0.000000
10 1 C D-2 0.000000 -0.000000 0.000000 -0.000000 0.000000
11 1 C D-1 -0.000000 -0.000000 -0.037255 -0.000000 -0.000000
12 1 C D0 0.000433 0.013092 0.000000 -0.020895 0.000000
13 1 C D+1 -0.000000 0.000000 0.000000 -0.000000 0.019400
14 1 C D+2 0.001093 0.043284 0.000000 -0.005332 0.000000
15 2 H S 0.000588 -0.212186 0.261933 -0.072833 0.000000
16 2 H S -0.002518 -0.123139 0.218699 -0.194175 -0.000000
17 3 H S 0.000588 -0.212186 -0.261933 -0.072833 -0.000000
18 3 H S -0.002518 -0.123139 -0.218699 -0.194175 0.000000
6 7 8 9 10
Orbital Energy 0.29153 0.36261 0.80181 0.81774 0.90081
1 1 C S 0.126457 -0.000000 -0.000000 -0.049396 0.000000
2 1 C S -0.127823 -0.000000 -0.000000 -0.622135 0.000000
3 1 C Px -0.000000 0.000000 -0.000000 -0.000000 -1.162627
4 1 C Py 0.000000 0.344116 -0.719488 0.000000 0.000000
5 1 C Pz -0.169365 0.000000 -0.000000 -0.600208 -0.000000
6 1 C S -2.014317 0.000000 0.000000 1.323747 -0.000000
7 1 C Px -0.000000 0.000000 0.000000 0.000000 0.957156
8 1 C Py 0.000000 1.686699 2.018862 -0.000000 -0.000000
9 1 C Pz -0.741244 0.000000 0.000000 0.918670 0.000000
10 1 C D-2 -0.000000 -0.000000 -0.000000 0.000000 0.000000
11 1 C D-1 -0.000000 0.016379 -0.097387 0.000000 0.000000
12 1 C D0 -0.008147 -0.000000 0.000000 0.042240 -0.000000
13 1 C D+1 -0.000000 0.000000 -0.000000 -0.000000 -0.014619
14 1 C D+2 0.011569 -0.000000 0.000000 0.109282 -0.000000
15 2 H S 0.024891 -0.031800 0.429847 -0.552734 -0.000000
16 2 H S 1.462071 1.884096 0.680629 -0.094260 -0.000000
17 3 H S 0.024891 0.031800 -0.429847 -0.552734 0.000000
18 3 H S 1.462071 -1.884096 -0.680629 -0.094260 0.000000
11 12 13 14 15
Orbital Energy 0.92958 1.22127 1.26100 2.02050 2.08836
1 1 C S -0.018650 -0.060405 -0.000000 -0.000000 -0.002962
2 1 C S 0.926132 1.635261 0.000000 0.000000 -0.008291
3 1 C Px 0.000000 -0.000000 -0.000000 0.000000 -0.000000
4 1 C Py 0.000000 -0.000000 0.961074 -0.000000 0.000000
5 1 C Pz -0.928796 0.388732 0.000000 0.000000 0.034654
6 1 C S -1.157508 -2.770104 -0.000000 -0.000000 0.042158
7 1 C Px -0.000000 0.000000 0.000000 -0.000000 0.000000
8 1 C Py -0.000000 0.000000 -1.121085 0.000000 0.000000
9 1 C Pz 0.564877 -0.613029 -0.000000 -0.000000 0.017744
10 1 C D-2 0.000000 -0.000000 0.000000 1.000000 -0.000000
11 1 C D-1 -0.000000 0.000000 -0.195338 -0.000000 0.000000
12 1 C D0 -0.049317 0.051233 0.000000 -0.000000 -0.965859
13 1 C D+1 -0.000000 -0.000000 0.000000 -0.000000 0.000000
14 1 C D+2 -0.081128 0.111964 0.000000 0.000000 0.257624
15 2 H S 0.293521 -0.562984 0.752092 -0.000000 -0.052057
16 2 H S 0.021680 1.303012 -1.221147 0.000000 0.003201
17 3 H S 0.293521 -0.562984 -0.752092 -0.000000 -0.052057
18 3 H S 0.021680 1.303012 1.221147 -0.000000 0.003201
========================
Property calculation
========================
-------------------------------------
Mulliken Population Analysis
Atom Charge Population
-------------------------------------
1 C -0.364855 6.364855
2 H 0.182428 0.817572
3 H 0.182428 0.817572
-------------------------------------
Total 0.000000
-------------------------------------
----------------------------------------------
Dipole Momemt (Debye)
X Y Z Total
----------------------------------------------
-0.0000 -0.0000 0.5789 0.5789
----------------------------------------------
===========
Summary
===========
----------------------------------------------------
Final HF Energy = -38.921305202 Hartree
----------------------------------------------------
Optimized Molecular Geometry (Angstrom)
Atom X Y Z
----------------------------------------------------
C 0.0000000 0.0000000 0.1743000
H 0.0000000 -0.9734875 0.6207500
H 0.0000000 0.9734875 0.6207500
----------------------------------------------------
Step CPU : 0.0, Total CPU : 0.9 of Master process
Step Wall : 0.0, Total Wall : 0.1 at Mon Aug 2 00:00:57 2021
Total CPU time : 0.9 seconds
Total Wall time: 0.1 seconds
( 0 days 0 hours 0 minutes 0.1 seconds)
The job finished at Mon Aug 2 00:00:57 2021
Used memory : 0 MB
Your calculation finished successfully with 0 warning.