479
482
convergence iter energy DeltaE RMS-Dens Diis-err time
480
483
---------------- ----- ----------------- --------- --------- --------- ------
481
d= 0,ls=0.0,diis 1 -76.4209090740 -8.55D+01 6.82D-03 4.71D-01 0.7
482
d= 0,ls=0.0,diis 2 -76.3451382272 7.58D-02 3.89D-03 1.31D+00 1.1
483
d= 0,ls=0.0,diis 3 -76.4635036521 -1.18D-01 5.51D-04 3.25D-02 1.6
484
d= 0,ls=0.0,diis 4 -76.4659518961 -2.45D-03 8.95D-05 8.01D-04 2.1
485
d= 0,ls=0.0,diis 5 -76.4660252039 -7.33D-05 1.26D-05 7.96D-06 2.5
486
d= 0,ls=0.0,diis 6 -76.4660260211 -8.17D-07 1.91D-06 1.05D-07 3.0
487
d= 0,ls=0.0,diis 7 -76.4660260302 -9.06D-09 1.63D-07 1.26D-09 3.5
490
Total DFT energy = -76.466026030182
491
One electron energy = -122.862011113072
492
Coulomb energy = 46.594300322052
493
Exchange-Corr. energy = -9.317756621713
484
d= 0,ls=0.0,diis 1 -76.4209090826 -8.55D+01 6.82D-03 4.71D-01 1.1
485
d= 0,ls=0.0,diis 2 -76.3451351812 7.58D-02 3.89D-03 1.31D+00 1.8
486
d= 0,ls=0.0,diis 3 -76.4635023713 -1.18D-01 5.50D-04 3.25D-02 2.6
488
d= 0,ls=0.0,diis 4 -76.4659494806 -2.45D-03 8.92D-05 8.00D-04 3.4
489
d= 0,ls=0.0,diis 5 -76.4660251828 -7.57D-05 2.79D-05 8.01D-06 4.2
490
d= 0,ls=0.0,diis 6 -76.4660231371 2.05D-06 1.69D-05 3.43D-05 5.0
491
d= 0,ls=0.0,diis 7 -76.4660260219 -2.88D-06 1.19D-06 1.04D-07 5.7
492
d= 0,ls=0.0,diis 8 -76.4660260295 -7.66D-09 3.32D-07 8.00D-09 6.5
495
Total DFT energy = -76.466026029519
496
One electron energy = -122.861923767957
497
Coulomb energy = 46.594202966822
498
Exchange-Corr. energy = -9.317746610935
494
499
Nuclear repulsion energy = 9.119441382552
496
Numeric. integr. density = 10.000001897397
498
Total iterative time = 3.3s
501
Numeric. integr. density = 10.000001897360
503
Total iterative time = 6.3s
502
507
DFT Final Molecular Orbital Analysis
503
508
------------------------------------
505
510
Vector 1 Occ=2.000000D+00 E=-1.878098D+01
506
MO Center= 7.9D-17, -1.0D-17, 1.2D-01, r^2= 1.5D-02
511
MO Center= -2.6D-17, 3.2D-16, 1.2D-01, r^2= 1.5D-02
507
512
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
508
513
----- ------------ --------------- ----- ------------ ---------------
511
Vector 2 Occ=2.000000D+00 E=-9.339677D-01
512
MO Center= -6.5D-16, 8.4D-16, -8.7D-02, r^2= 5.0D-01
516
Vector 2 Occ=2.000000D+00 E=-9.339666D-01
517
MO Center= 2.0D-14, 2.1D-13, -8.7D-02, r^2= 5.0D-01
513
518
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
519
----- ------------ --------------- ----- ------------ ---------------
515
520
2 0.481521 1 O s 4 0.277365 1 O s
517
Vector 3 Occ=2.000000D+00 E=-4.850126D-01
518
MO Center= 2.2D-16, 1.3D-16, -9.6D-02, r^2= 7.8D-01
522
Vector 3 Occ=2.000000D+00 E=-4.850115D-01
523
MO Center= 1.0D-12, 5.2D-13, -9.6D-02, r^2= 7.8D-01
519
524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
520
525
----- ------------ --------------- ----- ------------ ---------------
521
526
9 0.324514 1 O px 6 0.301665 1 O px
522
48 0.228415 2 H s 71 -0.228415 3 H s
524
Vector 4 Occ=2.000000D+00 E=-3.479940D-01
525
MO Center= 1.3D-15, -2.4D-16, 1.8D-01, r^2= 7.5D-01
527
48 0.228414 2 H s 71 -0.228414 3 H s
529
Vector 4 Occ=2.000000D+00 E=-3.479934D-01
530
MO Center= 1.6D-13, -3.1D-12, 1.8D-01, r^2= 7.5D-01
526
531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
527
532
----- ------------ --------------- ----- ------------ ---------------
528
11 0.359025 1 O pz 4 0.347780 1 O s
533
11 0.359026 1 O pz 4 0.347781 1 O s
529
534
8 0.320073 1 O pz 14 0.204348 1 O pz
530
535
2 0.201613 1 O s 48 -0.176063 2 H s
531
536
71 -0.176063 3 H s
533
Vector 5 Occ=2.000000D+00 E=-2.701049D-01
534
MO Center= -1.2D-15, -3.6D-16, 7.2D-02, r^2= 7.2D-01
538
Vector 5 Occ=2.000000D+00 E=-2.701041D-01
539
MO Center= 1.5D-13, 4.4D-13, 7.2D-02, r^2= 7.2D-01
535
540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
536
541
----- ------------ --------------- ----- ------------ ---------------
537
542
10 0.428090 1 O py 7 0.364992 1 O py
538
543
13 0.323481 1 O py
540
Vector 6 Occ=0.000000D+00 E=-3.172511D-02
541
MO Center= 2.8D-14, 3.8D-16, -7.8D-01, r^2= 7.3D+00
542
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
543
----- ------------ --------------- ----- ------------ ---------------
544
5 0.491130 1 O s 50 -0.467853 2 H s
545
73 -0.467853 3 H s 4 0.368247 1 O s
546
49 -0.354417 2 H s 72 -0.354417 3 H s
549
Vector 7 Occ=0.000000D+00 E= 1.551584D-02
550
MO Center= 3.7D-13, -1.5D-15, -7.6D-01, r^2= 1.5D+01
551
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
552
----- ------------ --------------- ----- ------------ ---------------
553
50 2.668860 2 H s 73 -2.668860 3 H s
554
49 0.814387 2 H s 72 -0.814387 3 H s
555
15 -0.648798 1 O px 12 -0.342808 1 O px
556
48 0.159539 2 H s 71 -0.159539 3 H s
558
Vector 8 Occ=0.000000D+00 E= 6.650076D-02
559
MO Center= 1.3D-12, -8.8D-15, -5.4D-02, r^2= 1.4D+01
560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
561
----- ------------ --------------- ----- ------------ ---------------
562
5 5.427493 1 O s 49 -2.151186 2 H s
563
72 -2.151186 3 H s 4 1.380804 1 O s
564
17 -1.153831 1 O pz 50 -1.018078 2 H s
565
73 -1.018078 3 H s 57 0.679097 2 H px
566
80 -0.679097 3 H px 59 -0.544367 2 H pz
568
Vector 9 Occ=0.000000D+00 E= 9.413777D-02
569
MO Center= 9.7D-15, 1.7D-14, 3.5D-01, r^2= 7.1D+00
570
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
571
----- ------------ --------------- ----- ------------ ---------------
572
16 1.498968 1 O py 58 -0.313566 2 H py
575
Vector 10 Occ=0.000000D+00 E= 9.929848D-02
576
MO Center= 4.3D-14, -9.9D-15, 1.6D-01, r^2= 8.2D+00
577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
578
----- ------------ --------------- ----- ------------ ---------------
579
17 1.444643 1 O pz 49 0.507820 2 H s
580
72 0.507820 3 H s 5 0.413530 1 O s
581
50 -0.378806 2 H s 73 -0.378806 3 H s
582
59 -0.330995 2 H pz 82 -0.330995 3 H pz
583
4 0.309093 1 O s 57 0.300297 2 H px
585
Vector 11 Occ=0.000000D+00 E= 1.022249D-01
586
MO Center= -1.3D-12, 4.9D-16, -8.3D-01, r^2= 1.1D+01
587
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
588
----- ------------ --------------- ----- ------------ ---------------
589
50 -2.940551 2 H s 73 2.940551 3 H s
590
49 -2.206952 2 H s 72 2.206952 3 H s
591
15 1.598309 1 O px 57 0.939763 2 H px
592
80 0.939763 3 H px 59 -0.927589 2 H pz
593
82 0.927589 3 H pz 12 0.565436 1 O px
545
Vector 6 Occ=0.000000D+00 E=-3.172467D-02
546
MO Center= 2.5D-09, 2.0D-10, -7.8D-01, r^2= 7.3D+00
547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
548
----- ------------ --------------- ----- ------------ ---------------
549
5 0.491132 1 O s 50 -0.467854 2 H s
550
73 -0.467854 3 H s 4 0.368244 1 O s
551
49 -0.354416 2 H s 72 -0.354416 3 H s
554
Vector 7 Occ=0.000000D+00 E= 1.551622D-02
555
MO Center= 1.7D-09, 1.0D-10, -7.6D-01, r^2= 1.5D+01
556
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
557
----- ------------ --------------- ----- ------------ ---------------
558
50 2.668853 2 H s 73 -2.668853 3 H s
559
49 0.814372 2 H s 72 -0.814372 3 H s
560
15 -0.648789 1 O px 12 -0.342803 1 O px
561
48 0.159536 2 H s 71 -0.159536 3 H s
563
Vector 8 Occ=0.000000D+00 E= 6.650123D-02
564
MO Center= 1.9D-09, 1.1D-09, -5.4D-02, r^2= 1.4D+01
565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
566
----- ------------ --------------- ----- ------------ ---------------
567
5 5.427488 1 O s 49 -2.151187 2 H s
568
72 -2.151187 3 H s 4 1.380798 1 O s
569
17 -1.153841 1 O pz 50 -1.018075 2 H s
570
73 -1.018075 3 H s 57 0.679096 2 H px
571
80 -0.679096 3 H px 59 -0.544364 2 H pz
573
Vector 9 Occ=0.000000D+00 E= 9.413810D-02
574
MO Center= 7.2D-11, -1.7D-09, 3.5D-01, r^2= 7.1D+00
575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
576
----- ------------ --------------- ----- ------------ ---------------
577
16 1.498971 1 O py 58 -0.313569 2 H py
580
Vector 10 Occ=0.000000D+00 E= 9.929863D-02
581
MO Center= 1.6D-08, -4.1D-10, 1.6D-01, r^2= 8.2D+00
582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
583
----- ------------ --------------- ----- ------------ ---------------
584
17 1.444638 1 O pz 49 0.507808 2 H s
585
72 0.507808 3 H s 5 0.413563 1 O s
586
50 -0.378812 2 H s 73 -0.378812 3 H s
587
59 -0.331000 2 H pz 82 -0.331000 3 H pz
588
4 0.309103 1 O s 57 0.300300 2 H px
590
Vector 11 Occ=0.000000D+00 E= 1.022256D-01
591
MO Center= -1.9D-08, -3.1D-11, -8.3D-01, r^2= 1.1D+01
592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
593
----- ------------ --------------- ----- ------------ ---------------
594
50 2.940555 2 H s 73 -2.940555 3 H s
595
49 2.206958 2 H s 72 -2.206958 3 H s
596
15 -1.598311 1 O px 57 -0.939765 2 H px
597
80 -0.939765 3 H px 59 0.927590 2 H pz
598
82 -0.927590 3 H pz 12 -0.565437 1 O px
595
600
Vector 12 Occ=0.000000D+00 E= 1.479623D-01
596
MO Center= 9.8D-13, -1.0D-14, 6.4D-01, r^2= 8.7D+00
601
MO Center= -9.9D-10, -2.2D-10, 6.4D-01, r^2= 8.7D+00
597
602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
598
603
----- ------------ --------------- ----- ------------ ---------------
599
15 3.196864 1 O px 49 -2.806830 2 H s
600
72 2.806830 3 H s 50 -2.144385 2 H s
601
73 2.144385 3 H s 12 1.398485 1 O px
604
15 3.196865 1 O px 49 -2.806827 2 H s
605
72 2.806827 3 H s 50 -2.144387 2 H s
606
73 2.144387 3 H s 12 1.398485 1 O px
602
607
48 -0.949065 2 H s 71 0.949065 3 H s
605
Vector 13 Occ=0.000000D+00 E= 1.686729D-01
606
MO Center= -2.7D-13, -2.0D-15, -1.9D-01, r^2= 6.2D+00
607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
608
----- ------------ --------------- ----- ------------ ---------------
609
5 3.369602 1 O s 49 -1.626884 2 H s
610
72 -1.626884 3 H s 59 -0.986314 2 H pz
611
82 -0.986314 3 H pz 57 -0.634402 2 H px
612
80 0.634402 3 H px 17 0.466294 1 O pz
613
4 0.437172 1 O s 30 -0.427721 1 O d 0
615
Vector 14 Occ=0.000000D+00 E= 1.915047D-01
616
MO Center= 6.4D-13, 1.5D-14, -5.0D-01, r^2= 5.9D+00
617
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
618
----- ------------ --------------- ----- ------------ ---------------
619
58 1.596935 2 H py 81 -1.596935 3 H py
620
28 -0.473639 1 O d -2 55 0.235063 2 H py
621
78 -0.235063 3 H py 65 -0.186952 2 H d -2
622
88 -0.186952 3 H d -2 66 0.168551 2 H d -1
610
Vector 13 Occ=0.000000D+00 E= 1.686731D-01
611
MO Center= -1.6D-10, 1.2D-10, -1.9D-01, r^2= 6.2D+00
612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
613
----- ------------ --------------- ----- ------------ ---------------
614
5 3.369592 1 O s 49 -1.626880 2 H s
615
72 -1.626880 3 H s 59 -0.986317 2 H pz
616
82 -0.986317 3 H pz 57 -0.634403 2 H px
617
80 0.634403 3 H px 17 0.466297 1 O pz
618
4 0.437170 1 O s 30 -0.427723 1 O d 0
620
Vector 14 Occ=0.000000D+00 E= 1.915050D-01
621
MO Center= -1.9D-10, 2.0D-10, -5.0D-01, r^2= 5.9D+00
622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
623
----- ------------ --------------- ----- ------------ ---------------
624
58 1.596936 2 H py 81 -1.596936 3 H py
625
28 -0.473640 1 O d -2 55 0.235063 2 H py
626
78 -0.235063 3 H py 65 -0.186953 2 H d -2
627
88 -0.186953 3 H d -2 66 0.168551 2 H d -1
623
628
89 -0.168551 3 H d -1
625
Vector 15 Occ=0.000000D+00 E= 2.138475D-01
626
MO Center= -6.3D-13, 1.3D-14, -2.7D-01, r^2= 6.3D+00
630
Vector 15 Occ=0.000000D+00 E= 2.138480D-01
631
MO Center= 1.3D-10, 7.3D-09, -2.7D-01, r^2= 6.3D+00
627
632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
628
633
----- ------------ --------------- ----- ------------ ---------------
629
16 1.986271 1 O py 58 -1.727290 2 H py
630
81 -1.727290 3 H py 13 1.509211 1 O py
631
29 -0.399223 1 O d -1 55 -0.278141 2 H py
634
16 1.986270 1 O py 58 -1.727291 2 H py
635
81 -1.727291 3 H py 13 1.509213 1 O py
636
29 -0.399224 1 O d -1 55 -0.278141 2 H py
632
637
78 -0.278141 3 H py 65 0.247567 2 H d -2
633
638
88 -0.247567 3 H d -2
635
Vector 16 Occ=0.000000D+00 E= 2.159429D-01
636
MO Center= -1.0D-12, -4.1D-15, 2.3D-01, r^2= 6.8D+00
637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
638
----- ------------ --------------- ----- ------------ ---------------
639
5 7.572023 1 O s 49 -3.849439 2 H s
640
72 -3.849439 3 H s 17 -2.512369 1 O pz
641
14 -2.019315 1 O pz 4 1.482862 1 O s
642
48 -1.100027 2 H s 71 -1.100027 3 H s
643
59 0.640328 2 H pz 82 0.640328 3 H pz
645
Vector 17 Occ=0.000000D+00 E= 3.085503D-01
646
MO Center= -6.5D-13, -2.3D-15, -3.0D-01, r^2= 8.0D+00
647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
648
----- ------------ --------------- ----- ------------ ---------------
649
57 4.126605 2 H px 80 4.126605 3 H px
650
15 -3.422138 1 O px 49 -3.385586 2 H s
651
72 3.385586 3 H s 59 1.768723 2 H pz
652
82 -1.768723 3 H pz 12 -1.195531 1 O px
653
50 0.836356 2 H s 73 -0.836356 3 H s
655
Vector 18 Occ=0.000000D+00 E= 3.141720D-01
656
MO Center= 3.0D-11, 3.9D-15, -8.2D-01, r^2= 8.0D+00
657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
658
----- ------------ --------------- ----- ------------ ---------------
659
5 8.824764 1 O s 49 -4.955270 2 H s
660
72 -4.955270 3 H s 4 4.157583 1 O s
661
57 2.084037 2 H px 80 -2.084037 3 H px
662
59 -1.803963 2 H pz 82 -1.803963 3 H pz
663
50 -0.754804 2 H s 73 -0.754804 3 H s
665
Vector 19 Occ=0.000000D+00 E= 3.264315D-01
666
MO Center= -2.9D-11, -4.7D-17, -9.1D-01, r^2= 7.3D+00
667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
668
----- ------------ --------------- ----- ------------ ---------------
669
49 -7.979624 2 H s 72 7.979624 3 H s
670
57 3.017552 2 H px 80 3.017552 3 H px
671
59 -2.190322 2 H pz 82 2.190322 3 H pz
672
50 -2.038065 2 H s 73 2.038065 3 H s
673
15 1.992017 1 O px 12 1.675596 1 O px
675
Vector 20 Occ=0.000000D+00 E= 4.550069D-01
676
MO Center= -3.6D-13, -5.1D-15, 2.2D-01, r^2= 6.2D+00
677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
678
----- ------------ --------------- ----- ------------ ---------------
679
49 9.787796 2 H s 72 -9.787796 3 H s
680
12 -3.657142 1 O px 15 -3.016794 1 O px
681
57 -2.481840 2 H px 80 -2.481840 3 H px
682
31 -1.976174 1 O d 1 48 1.961321 2 H s
683
71 -1.961321 3 H s 50 1.505701 2 H s
685
Vector 21 Occ=0.000000D+00 E= 4.962258D-01
686
MO Center= 2.1D-12, 4.6D-15, -6.4D-01, r^2= 4.1D+00
687
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
688
----- ------------ --------------- ----- ------------ ---------------
689
5 6.837978 1 O s 49 -4.358382 2 H s
690
72 -4.358382 3 H s 4 1.570922 1 O s
691
32 1.212725 1 O d 2 59 -1.104488 2 H pz
692
82 -1.104488 3 H pz 17 -0.916071 1 O pz
693
30 -0.902319 1 O d 0 14 0.872052 1 O pz
695
Vector 22 Occ=0.000000D+00 E= 5.448292D-01
696
MO Center= -1.1D-13, -3.1D-15, 2.9D-01, r^2= 4.2D+00
697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
698
----- ------------ --------------- ----- ------------ ---------------
699
5 3.125841 1 O s 49 -1.979611 2 H s
700
72 -1.979611 3 H s 14 -1.963458 1 O pz
701
17 -1.892948 1 O pz 30 1.613647 1 O d 0
702
59 1.018439 2 H pz 82 1.018439 3 H pz
703
4 0.967076 1 O s 57 0.603692 2 H px
640
Vector 16 Occ=0.000000D+00 E= 2.159434D-01
641
MO Center= -6.2D-10, -6.7D-09, 2.3D-01, r^2= 6.8D+00
642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
643
----- ------------ --------------- ----- ------------ ---------------
644
5 7.572019 1 O s 49 -3.849437 2 H s
645
72 -3.849437 3 H s 17 -2.512367 1 O pz
646
14 -2.019315 1 O pz 4 1.482858 1 O s
647
48 -1.100028 2 H s 71 -1.100028 3 H s
648
59 0.640329 2 H pz 82 0.640329 3 H pz
650
Vector 17 Occ=0.000000D+00 E= 3.085505D-01
651
MO Center= -8.0D-10, 1.2D-11, -3.0D-01, r^2= 8.0D+00
652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
653
----- ------------ --------------- ----- ------------ ---------------
654
57 4.126602 2 H px 80 4.126602 3 H px
655
15 -3.422141 1 O px 49 -3.385574 2 H s
656
72 3.385574 3 H s 59 1.768727 2 H pz
657
82 -1.768727 3 H pz 12 -1.195536 1 O px
658
50 0.836359 2 H s 73 -0.836359 3 H s
660
Vector 18 Occ=0.000000D+00 E= 3.141725D-01
661
MO Center= 9.1D-09, -2.2D-11, -8.2D-01, r^2= 8.0D+00
662
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
663
----- ------------ --------------- ----- ------------ ---------------
664
5 8.824781 1 O s 49 -4.955280 2 H s
665
72 -4.955280 3 H s 4 4.157590 1 O s
666
57 2.084039 2 H px 80 -2.084039 3 H px
667
59 -1.803962 2 H pz 82 -1.803962 3 H pz
668
50 -0.754805 2 H s 73 -0.754805 3 H s
670
Vector 19 Occ=0.000000D+00 E= 3.264320D-01
671
MO Center= -8.7D-09, -2.2D-11, -9.1D-01, r^2= 7.3D+00
672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
673
----- ------------ --------------- ----- ------------ ---------------
674
49 7.979645 2 H s 72 -7.979645 3 H s
675
57 -3.017560 2 H px 80 -3.017560 3 H px
676
59 2.190322 2 H pz 82 -2.190322 3 H pz
677
50 2.038068 2 H s 73 -2.038068 3 H s
678
15 -1.992020 1 O px 12 -1.675601 1 O px
680
Vector 20 Occ=0.000000D+00 E= 4.550071D-01
681
MO Center= -5.0D-11, -1.3D-10, 2.2D-01, r^2= 6.2D+00
682
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
683
----- ------------ --------------- ----- ------------ ---------------
684
49 9.787785 2 H s 72 -9.787785 3 H s
685
12 -3.657142 1 O px 15 -3.016789 1 O px
686
57 -2.481838 2 H px 80 -2.481838 3 H px
687
31 -1.976177 1 O d 1 48 1.961324 2 H s
688
71 -1.961324 3 H s 50 1.505698 2 H s
690
Vector 21 Occ=0.000000D+00 E= 4.962264D-01
691
MO Center= -5.9D-11, -9.3D-12, -6.4D-01, r^2= 4.1D+00
692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
693
----- ------------ --------------- ----- ------------ ---------------
694
5 6.837977 1 O s 49 -4.358382 2 H s
695
72 -4.358382 3 H s 4 1.570928 1 O s
696
32 1.212727 1 O d 2 59 -1.104487 2 H pz
697
82 -1.104487 3 H pz 17 -0.916072 1 O pz
698
30 -0.902318 1 O d 0 14 0.872049 1 O pz
700
Vector 22 Occ=0.000000D+00 E= 5.448296D-01
701
MO Center= 3.7D-10, 7.0D-11, 2.9D-01, r^2= 4.2D+00
702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
703
----- ------------ --------------- ----- ------------ ---------------
704
5 3.125819 1 O s 49 -1.979597 2 H s
705
72 -1.979597 3 H s 14 -1.963452 1 O pz
706
17 -1.892944 1 O pz 30 1.613649 1 O d 0
707
59 1.018440 2 H pz 82 1.018440 3 H pz
708
4 0.967064 1 O s 57 0.603689 2 H px
857
862
TDDFT h2o BP86/aug-cc-pVTZ
859
Time after variat. SCF: 5.6
860
Time prior to 1st pass: 5.6
864
Time after variat. SCF: 9.5
865
Time prior to 1st pass: 9.5
862
867
Grid_pts file = ./h2o_raman_3.gridpts.0
863
868
Record size in doubles = 12289 No. of grid_pts per rec = 3070
864
Max. records in memory = 7 Max. recs in file = 76146
869
Max. records in memory = 7 Max. recs in file = 36822
867
872
Memory utilization after 1st SCF pass:
868
Heap Space remaining (MW): 13.02 13017639
873
Heap Space remaining (MW): 13.02 13017841
869
874
Stack Space remaining (MW): 13.11 13106626
871
876
convergence iter energy DeltaE RMS-Dens Diis-err time
872
877
---------------- ----- ----------------- --------- --------- --------- ------
873
d= 0,ls=0.0,diis 1 -76.4660413552 -8.55D+01 2.13D-04 5.52D-04 6.1
874
d= 0,ls=0.0,diis 2 -76.4660632032 -2.18D-05 8.76D-05 2.38D-04 6.5
875
d= 0,ls=0.0,diis 3 -76.4660648665 -1.66D-06 4.59D-05 2.22D-04 7.0
876
d= 0,ls=0.0,diis 4 -76.4660831612 -1.83D-05 3.16D-06 7.76D-07 7.5
877
d= 0,ls=0.0,diis 5 -76.4660832315 -7.03D-08 3.49D-07 1.06D-08 7.9
878
d= 0,ls=0.0,diis 6 -76.4660832325 -1.03D-09 1.39D-08 9.62D-12 8.4
881
Total DFT energy = -76.466083232480
882
One electron energy = -122.715620443560
883
Coulomb energy = 46.522773571239
884
Exchange-Corr. energy = -9.309455696995
885
Nuclear repulsion energy = 9.036219336835
887
Numeric. integr. density = 10.000002457016
889
Total iterative time = 2.8s
878
d= 0,ls=0.0,diis 1 -76.4660795519 -8.55D+01 1.44D-04 2.53D-04 10.3
880
d= 0,ls=0.0,diis 2 -76.4660896996 -1.01D-05 5.92D-05 1.09D-04 11.1
881
d= 0,ls=0.0,diis 3 -76.4660904781 -7.78D-07 9.13D-05 1.01D-04 11.8
882
d= 0,ls=0.0,diis 4 -76.4660630411 2.74D-05 6.15D-05 4.29D-04 12.6
883
d= 0,ls=0.0,diis 5 -76.4660987913 -3.58D-05 2.74D-07 5.61D-09 13.4
884
d= 0,ls=0.0,diis 6 -76.4660987918 -5.54D-10 2.58D-08 4.31D-11 14.2
887
Total DFT energy = -76.466098791832
888
One electron energy = -122.762967456236
889
Coulomb energy = 46.545931562873
890
Exchange-Corr. energy = -9.312139397672
891
Nuclear repulsion energy = 9.063076499202
893
Numeric. integr. density = 10.000002303227
895
Total iterative time = 4.7s
893
899
DFT Final Molecular Orbital Analysis
894
900
------------------------------------
896
Vector 1 Occ=2.000000D+00 E=-1.878214D+01
897
MO Center= -4.3D-10, -1.3D-19, 1.2D-01, r^2= 1.5D-02
898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
899
----- ------------ --------------- ----- ------------ ---------------
902
Vector 2 Occ=2.000000D+00 E=-9.299921D-01
903
MO Center= -8.2D-10, -9.3D-16, -8.3D-02, r^2= 5.0D-01
904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
905
----- ------------ --------------- ----- ------------ ---------------
906
2 0.482989 1 O s 4 0.282226 1 O s
908
Vector 3 Occ=2.000000D+00 E=-4.831361D-01
909
MO Center= 3.4D-10, 1.8D-17, -9.6D-02, r^2= 7.8D-01
910
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
911
----- ------------ --------------- ----- ------------ ---------------
912
9 0.325417 1 O px 6 0.300717 1 O px
913
48 0.225249 2 H s 71 -0.225249 3 H s
915
Vector 4 Occ=2.000000D+00 E=-3.463817D-01
916
MO Center= -3.1D-10, -1.2D-15, 1.8D-01, r^2= 7.6D-01
917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
918
----- ------------ --------------- ----- ------------ ---------------
919
11 0.359603 1 O pz 4 0.344100 1 O s
920
8 0.320055 1 O pz 14 0.206803 1 O pz
921
2 0.199619 1 O s 48 -0.175150 2 H s
924
Vector 5 Occ=2.000000D+00 E=-2.693241D-01
925
MO Center= -4.4D-10, 2.4D-15, 7.3D-02, r^2= 7.2D-01
926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
927
----- ------------ --------------- ----- ------------ ---------------
928
10 0.428288 1 O py 7 0.365089 1 O py
931
Vector 6 Occ=0.000000D+00 E=-3.268046D-02
932
MO Center= 4.4D-09, -6.5D-15, -7.7D-01, r^2= 7.2D+00
933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
934
----- ------------ --------------- ----- ------------ ---------------
935
5 0.474685 1 O s 50 -0.460282 2 H s
936
73 -0.460282 3 H s 4 0.364473 1 O s
937
49 -0.352734 2 H s 72 -0.352734 3 H s
938
14 -0.191694 1 O pz 2 0.151681 1 O s
940
Vector 7 Occ=0.000000D+00 E= 1.495627D-02
941
MO Center= -1.1D-08, 1.3D-15, -7.7D-01, r^2= 1.5D+01
942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
943
----- ------------ --------------- ----- ------------ ---------------
944
50 -2.612714 2 H s 73 2.612714 3 H s
945
49 -0.795706 2 H s 72 0.795706 3 H s
946
15 0.641016 1 O px 12 0.339606 1 O px
947
48 -0.157658 2 H s 71 0.157658 3 H s
949
Vector 8 Occ=0.000000D+00 E= 6.574365D-02
950
MO Center= 4.3D-08, 7.8D-15, -7.2D-02, r^2= 1.4D+01
951
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
952
----- ------------ --------------- ----- ------------ ---------------
953
5 5.370084 1 O s 49 -2.110736 2 H s
954
72 -2.110736 3 H s 4 1.359686 1 O s
955
17 -1.122882 1 O pz 50 -1.023913 2 H s
956
73 -1.023913 3 H s 57 0.688523 2 H px
957
80 -0.688523 3 H px 59 -0.541246 2 H pz
959
Vector 9 Occ=0.000000D+00 E= 9.422570D-02
960
MO Center= 1.5D-10, -1.4D-16, 3.5D-01, r^2= 7.1D+00
961
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
962
----- ------------ --------------- ----- ------------ ---------------
963
16 1.491756 1 O py 58 -0.307444 2 H py
966
Vector 10 Occ=0.000000D+00 E= 9.868142D-02
967
MO Center= -5.4D-08, 1.2D-15, 1.6D-01, r^2= 8.1D+00
968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
969
----- ------------ --------------- ----- ------------ ---------------
970
17 1.467256 1 O pz 49 0.594716 2 H s
971
72 0.594716 3 H s 50 -0.354000 2 H s
972
73 -0.354001 3 H s 59 -0.301349 2 H pz
973
82 -0.301349 3 H pz 57 0.275734 2 H px
974
80 -0.275734 3 H px 4 0.251058 1 O s
976
Vector 11 Occ=0.000000D+00 E= 1.002086D-01
977
MO Center= 1.7D-08, -1.1D-15, -8.2D-01, r^2= 1.1D+01
978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
979
----- ------------ --------------- ----- ------------ ---------------
980
50 2.887614 2 H s 73 -2.887614 3 H s
981
49 2.085431 2 H s 72 -2.085431 3 H s
982
15 -1.546317 1 O px 57 -0.917097 2 H px
983
80 -0.917097 3 H px 59 0.903015 2 H pz
984
82 -0.903015 3 H pz 12 -0.538021 1 O px
986
Vector 12 Occ=0.000000D+00 E= 1.477023D-01
987
MO Center= 1.8D-08, 3.2D-15, 6.4D-01, r^2= 8.8D+00
988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
989
----- ------------ --------------- ----- ------------ ---------------
990
15 3.211004 1 O px 49 -2.844880 2 H s
991
72 2.844880 3 H s 50 -2.154571 2 H s
992
73 2.154571 3 H s 12 1.384824 1 O px
993
48 -0.935707 2 H s 71 0.935707 3 H s
996
Vector 13 Occ=0.000000D+00 E= 1.677130D-01
997
MO Center= 2.0D-08, 2.7D-15, -1.8D-01, r^2= 6.3D+00
998
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
999
----- ------------ --------------- ----- ------------ ---------------
1000
5 3.468325 1 O s 49 -1.655476 2 H s
1001
72 -1.655476 3 H s 59 -0.988225 2 H pz
1002
82 -0.988225 3 H pz 57 -0.601718 2 H px
1003
80 0.601718 3 H px 17 0.454875 1 O pz
1004
4 0.444475 1 O s 30 -0.422396 1 O d 0
1006
Vector 14 Occ=0.000000D+00 E= 1.908805D-01
1007
MO Center= 2.7D-09, -4.4D-15, -5.0D-01, r^2= 5.9D+00
1008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1009
----- ------------ --------------- ----- ------------ ---------------
1010
58 1.575597 2 H py 81 -1.575597 3 H py
1011
28 -0.470898 1 O d -2 55 0.228423 2 H py
1012
78 -0.228423 3 H py 65 -0.184356 2 H d -2
1013
88 -0.184356 3 H d -2 66 0.166365 2 H d -1
1014
89 -0.166365 3 H d -1
1016
Vector 15 Occ=0.000000D+00 E= 2.138537D-01
1017
MO Center= -3.3D-09, -3.5D-14, -2.7D-01, r^2= 6.4D+00
1018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1019
----- ------------ --------------- ----- ------------ ---------------
1020
16 1.983094 1 O py 58 -1.719757 2 H py
1021
81 -1.719757 3 H py 13 1.479190 1 O py
1022
29 -0.393702 1 O d -1 55 -0.268968 2 H py
1023
78 -0.268968 3 H py 65 0.246688 2 H d -2
1024
88 -0.246688 3 H d -2
1026
Vector 16 Occ=0.000000D+00 E= 2.156112D-01
1027
MO Center= -2.6D-08, 3.2D-14, 2.4D-01, r^2= 6.8D+00
1028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1029
----- ------------ --------------- ----- ------------ ---------------
1030
5 7.583261 1 O s 49 -3.855146 2 H s
1031
72 -3.855145 3 H s 17 -2.513751 1 O pz
1032
14 -1.994178 1 O pz 4 1.469429 1 O s
1033
48 -1.068221 2 H s 71 -1.068221 3 H s
1034
59 0.631100 2 H pz 82 0.631100 3 H pz
1036
Vector 17 Occ=0.000000D+00 E= 3.077500D-01
1037
MO Center= -3.4D-07, 2.0D-15, -3.1D-01, r^2= 8.0D+00
1038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1039
----- ------------ --------------- ----- ------------ ---------------
1040
57 3.987592 2 H px 80 3.987596 3 H px
1041
15 -3.419631 1 O px 49 -3.060445 2 H s
1042
72 3.060453 3 H s 59 1.760175 2 H pz
1043
82 -1.760172 3 H pz 12 -1.198503 1 O px
1044
50 0.835143 2 H s 73 -0.835142 3 H s
1046
Vector 18 Occ=0.000000D+00 E= 3.121411D-01
1047
MO Center= 4.7D-07, -4.9D-16, -8.2D-01, r^2= 8.0D+00
1048
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1049
----- ------------ --------------- ----- ------------ ---------------
1050
5 8.670224 1 O s 49 -4.849684 2 H s
1051
72 -4.849679 3 H s 4 4.128242 1 O s
1052
57 2.087233 2 H px 80 -2.087227 3 H px
1053
59 -1.785235 2 H pz 82 -1.785238 3 H pz
1054
50 -0.750973 2 H s 73 -0.750974 3 H s
1056
Vector 19 Occ=0.000000D+00 E= 3.240692D-01
1057
MO Center= -1.5D-07, 7.7D-16, -9.0D-01, r^2= 7.4D+00
1058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1059
----- ------------ --------------- ----- ------------ ---------------
1060
49 -7.737063 2 H s 72 7.737063 3 H s
1061
57 2.995707 2 H px 80 2.995708 3 H px
1062
59 -2.143749 2 H pz 82 2.143749 3 H pz
1063
50 -2.005771 2 H s 73 2.005771 3 H s
1064
15 1.943174 1 O px 12 1.649512 1 O px
1066
Vector 20 Occ=0.000000D+00 E= 4.553791D-01
1067
MO Center= 4.5D-08, 6.9D-15, 2.2D-01, r^2= 6.2D+00
1068
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1069
----- ------------ --------------- ----- ------------ ---------------
1070
49 -9.618983 2 H s 72 9.618984 3 H s
1071
12 3.613935 1 O px 15 3.037920 1 O px
1072
57 2.452981 2 H px 80 2.452981 3 H px
1073
31 1.953276 1 O d 1 48 -1.901979 2 H s
1074
71 1.901979 3 H s 50 -1.497827 2 H s
1076
Vector 21 Occ=0.000000D+00 E= 4.944954D-01
1077
MO Center= -2.2D-08, -2.1D-15, -6.4D-01, r^2= 4.1D+00
1078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1079
----- ------------ --------------- ----- ------------ ---------------
1080
5 6.995235 1 O s 49 -4.460654 2 H s
1081
72 -4.460654 3 H s 4 1.574264 1 O s
1082
32 1.186814 1 O d 2 59 -1.128877 2 H pz
1083
82 -1.128877 3 H pz 17 -0.936584 1 O pz
1084
30 -0.897166 1 O d 0 14 0.865871 1 O pz
1086
Vector 22 Occ=0.000000D+00 E= 5.451788D-01
1087
MO Center= -1.5D-08, 4.0D-15, 2.9D-01, r^2= 4.2D+00
1088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1089
----- ------------ --------------- ----- ------------ ---------------
1090
5 3.139132 1 O s 49 -1.992375 2 H s
1091
72 -1.992375 3 H s 14 -1.951359 1 O pz
1092
17 -1.890136 1 O pz 30 1.607840 1 O d 0
1093
59 1.008637 2 H pz 82 1.008637 3 H pz
1094
4 0.997262 1 O s 57 0.614244 2 H px
902
Vector 1 Occ=2.000000D+00 E=-1.878176D+01
903
MO Center= -7.2D-10, 8.3D-19, 1.2D-01, r^2= 1.5D-02
904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
905
----- ------------ --------------- ----- ------------ ---------------
908
Vector 2 Occ=2.000000D+00 E=-9.312667D-01
909
MO Center= -1.4D-09, -8.3D-16, -8.4D-02, r^2= 5.0D-01
910
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
911
----- ------------ --------------- ----- ------------ ---------------
912
2 0.482520 1 O s 4 0.280667 1 O s
914
Vector 3 Occ=2.000000D+00 E=-4.837618D-01
915
MO Center= 5.8D-10, 2.4D-16, -9.6D-02, r^2= 7.8D-01
916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
917
----- ------------ --------------- ----- ------------ ---------------
918
9 0.325124 1 O px 6 0.301021 1 O px
919
48 0.226270 2 H s 71 -0.226270 3 H s
921
Vector 4 Occ=2.000000D+00 E=-3.468874D-01
922
MO Center= -5.3D-10, 1.7D-15, 1.8D-01, r^2= 7.5D-01
923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
924
----- ------------ --------------- ----- ------------ ---------------
925
11 0.359428 1 O pz 4 0.345287 1 O s
926
8 0.320068 1 O pz 14 0.206027 1 O pz
927
2 0.200249 1 O s 48 -0.175441 2 H s
930
Vector 5 Occ=2.000000D+00 E=-2.695750D-01
931
MO Center= -7.4D-10, -1.3D-15, 7.3D-02, r^2= 7.2D-01
932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
933
----- ------------ --------------- ----- ------------ ---------------
934
10 0.428225 1 O py 7 0.365056 1 O py
937
Vector 6 Occ=0.000000D+00 E=-3.236298D-02
938
MO Center= 7.4D-09, 1.2D-15, -7.7D-01, r^2= 7.3D+00
939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
940
----- ------------ --------------- ----- ------------ ---------------
941
5 0.480124 1 O s 50 -0.462787 2 H s
942
73 -0.462787 3 H s 4 0.365734 1 O s
943
49 -0.353307 2 H s 72 -0.353307 3 H s
944
14 -0.191564 1 O pz 2 0.150957 1 O s
946
Vector 7 Occ=0.000000D+00 E= 1.514069D-02
947
MO Center= -1.9D-08, -7.2D-16, -7.7D-01, r^2= 1.5D+01
948
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
949
----- ------------ --------------- ----- ------------ ---------------
950
50 2.630802 2 H s 73 -2.630802 3 H s
951
49 0.801671 2 H s 72 -0.801671 3 H s
952
15 -0.643594 1 O px 12 -0.340665 1 O px
953
48 0.158257 2 H s 71 -0.158257 3 H s
955
Vector 8 Occ=0.000000D+00 E= 6.599644D-02
956
MO Center= 7.3D-08, 1.5D-14, -6.6D-02, r^2= 1.4D+01
957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
958
----- ------------ --------------- ----- ------------ ---------------
959
5 5.389618 1 O s 49 -2.124291 2 H s
960
72 -2.124291 3 H s 4 1.366859 1 O s
961
17 -1.133052 1 O pz 50 -1.022083 2 H s
962
73 -1.022083 3 H s 57 0.685695 2 H px
963
80 -0.685695 3 H px 59 -0.542298 2 H pz
965
Vector 9 Occ=0.000000D+00 E= 9.419660D-02
966
MO Center= 2.5D-10, -2.9D-14, 3.5D-01, r^2= 7.1D+00
967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
968
----- ------------ --------------- ----- ------------ ---------------
969
16 1.494165 1 O py 58 -0.309488 2 H py
972
Vector 10 Occ=0.000000D+00 E= 9.887918D-02
973
MO Center= -7.5D-08, 1.1D-14, 1.6D-01, r^2= 8.2D+00
974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
975
----- ------------ --------------- ----- ------------ ---------------
976
17 1.459955 1 O pz 49 0.566566 2 H s
977
72 0.566566 3 H s 50 -0.362107 2 H s
978
73 -0.362107 3 H s 59 -0.310990 2 H pz
979
82 -0.310990 3 H pz 57 0.283824 2 H px
980
80 -0.283824 3 H px 5 0.280668 1 O s
982
Vector 11 Occ=0.000000D+00 E= 1.008679D-01
983
MO Center= 1.3D-08, -1.3D-15, -8.2D-01, r^2= 1.1D+01
984
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
985
----- ------------ --------------- ----- ------------ ---------------
986
50 2.904315 2 H s 73 -2.904315 3 H s
987
49 2.124092 2 H s 72 -2.124092 3 H s
988
15 -1.563045 1 O px 57 -0.924398 2 H px
989
80 -0.924398 3 H px 59 0.910930 2 H pz
990
82 -0.910930 3 H pz 12 -0.546853 1 O px
992
Vector 12 Occ=0.000000D+00 E= 1.477864D-01
993
MO Center= 3.1D-08, -1.3D-15, 6.4D-01, r^2= 8.7D+00
994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
995
----- ------------ --------------- ----- ------------ ---------------
996
15 3.206695 1 O px 49 -2.833280 2 H s
997
72 2.833280 3 H s 50 -2.151450 2 H s
998
73 2.151450 3 H s 12 1.389536 1 O px
999
48 -0.940296 2 H s 71 0.940296 3 H s
1002
Vector 13 Occ=0.000000D+00 E= 1.680185D-01
1003
MO Center= 3.4D-08, 4.1D-15, -1.8D-01, r^2= 6.2D+00
1004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1005
----- ------------ --------------- ----- ------------ ---------------
1006
5 3.437957 1 O s 49 -1.646968 2 H s
1007
72 -1.646968 3 H s 59 -0.987618 2 H pz
1008
82 -0.987618 3 H pz 57 -0.612110 2 H px
1009
80 0.612109 3 H px 17 0.458303 1 O pz
1010
4 0.442465 1 O s 30 -0.424079 1 O d 0
1012
Vector 14 Occ=0.000000D+00 E= 1.910803D-01
1013
MO Center= 4.6D-09, 3.7D-15, -5.0D-01, r^2= 5.9D+00
1014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1015
----- ------------ --------------- ----- ------------ ---------------
1016
58 1.582413 2 H py 81 -1.582413 3 H py
1017
28 -0.471850 1 O d -2 55 0.230573 2 H py
1018
78 -0.230573 3 H py 65 -0.185199 2 H d -2
1019
88 -0.185199 3 H d -2 66 0.167072 2 H d -1
1020
89 -0.167072 3 H d -1
1022
Vector 15 Occ=0.000000D+00 E= 2.138583D-01
1023
MO Center= -5.7D-09, 4.8D-14, -2.7D-01, r^2= 6.4D+00
1024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1025
----- ------------ --------------- ----- ------------ ---------------
1026
16 1.984222 1 O py 58 -1.722301 2 H py
1027
81 -1.722301 3 H py 13 1.489018 1 O py
1028
29 -0.395497 1 O d -1 55 -0.271948 2 H py
1029
78 -0.271948 3 H py 65 0.247019 2 H d -2
1030
88 -0.247019 3 H d -2
1032
Vector 16 Occ=0.000000D+00 E= 2.157236D-01
1033
MO Center= -4.4D-08, -5.0D-14, 2.3D-01, r^2= 6.8D+00
1034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1035
----- ------------ --------------- ----- ------------ ---------------
1036
5 7.579341 1 O s 49 -3.853214 2 H s
1037
72 -3.853213 3 H s 17 -2.513395 1 O pz
1038
14 -2.002364 1 O pz 4 1.473755 1 O s
1039
48 -1.078403 2 H s 71 -1.078403 3 H s
1040
59 0.634357 2 H pz 82 0.634357 3 H pz
1042
Vector 17 Occ=0.000000D+00 E= 3.080064D-01
1043
MO Center= -5.3D-07, 3.3D-16, -3.1D-01, r^2= 8.0D+00
1044
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1045
----- ------------ --------------- ----- ------------ ---------------
1046
57 4.032143 2 H px 80 4.032149 3 H px
1047
15 -3.420535 1 O px 49 -3.163264 2 H s
1048
72 3.163276 3 H s 59 1.762700 2 H pz
1049
82 -1.762695 3 H pz 12 -1.197859 1 O px
1050
50 0.835381 2 H s 73 -0.835379 3 H s
1052
Vector 18 Occ=0.000000D+00 E= 3.128011D-01
1053
MO Center= 7.7D-07, 2.8D-15, -8.2D-01, r^2= 8.0D+00
1054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1055
----- ------------ --------------- ----- ------------ ---------------
1056
5 8.720598 1 O s 49 -4.884132 2 H s
1057
72 -4.884123 3 H s 4 4.138379 1 O s
1058
57 2.086531 2 H px 80 -2.086521 3 H px
1059
59 -1.791203 2 H pz 82 -1.791207 3 H pz
1060
50 -0.752225 2 H s 73 -0.752227 3 H s
1062
Vector 19 Occ=0.000000D+00 E= 3.248360D-01
1063
MO Center= -2.5D-07, 8.9D-16, -9.1D-01, r^2= 7.4D+00
1064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1065
----- ------------ --------------- ----- ------------ ---------------
1066
49 7.814254 2 H s 72 -7.814254 3 H s
1067
57 -3.002306 2 H px 80 -3.002306 3 H px
1068
59 2.158798 2 H pz 82 -2.158799 3 H pz
1069
50 2.016166 2 H s 73 -2.016166 3 H s
1070
15 -1.959437 1 O px 12 -1.658032 1 O px
1072
Vector 20 Occ=0.000000D+00 E= 4.552595D-01
1073
MO Center= 7.8D-08, 4.8D-15, 2.2D-01, r^2= 6.2D+00
1074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1075
----- ------------ --------------- ----- ------------ ---------------
1076
49 9.671830 2 H s 72 -9.671831 3 H s
1077
12 -3.628336 1 O px 15 -3.031250 1 O px
1078
57 -2.461779 2 H px 80 -2.461779 3 H px
1079
31 -1.960947 1 O d 1 48 1.921582 2 H s
1080
71 -1.921582 3 H s 50 1.500328 2 H s
1082
Vector 21 Occ=0.000000D+00 E= 4.950396D-01
1083
MO Center= -3.9D-08, 7.3D-15, -6.4D-01, r^2= 4.1D+00
1084
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1085
----- ------------ --------------- ----- ------------ ---------------
1086
5 6.945711 1 O s 49 -4.428360 2 H s
1087
72 -4.428358 3 H s 4 1.573218 1 O s
1088
32 1.195124 1 O d 2 59 -1.121140 2 H pz
1089
82 -1.121140 3 H pz 17 -0.929982 1 O pz
1090
30 -0.898841 1 O d 0 14 0.868123 1 O pz
1092
Vector 22 Occ=0.000000D+00 E= 5.450707D-01
1093
MO Center= -2.6D-08, 3.9D-15, 2.9D-01, r^2= 4.2D+00
1094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1095
----- ------------ --------------- ----- ------------ ---------------
1096
5 3.134079 1 O s 49 -1.987806 2 H s
1097
72 -1.987806 3 H s 14 -1.955370 1 O pz
1098
17 -1.890990 1 O pz 30 1.609752 1 O d 0
1099
59 1.012017 2 H pz 82 1.012017 3 H pz
1100
4 0.987434 1 O s 57 0.610763 2 H px
1099
x = 0.00000000 y = 0.00000000 z = 0.10059259
1105
x = 0.00000000 y = 0.00000000 z = 0.10008966
1101
1107
moments of inertia (a.u.)
1102
1108
------------------
1103
2.281000573209 0.000000000000 0.000000003368
1104
0.000000000000 6.541960739106 0.000000000000
1105
0.000000003368 0.000000000000 4.260960165897
1109
2.277338230992 0.000000000000 0.000000005718
1110
0.000000000000 6.502667890795 0.000000000000
1111
0.000000005718 0.000000000000 4.225329659804
1107
1113
Multipole analysis of the density
1108
1114
---------------------------------
1110
1116
L x y z total alpha beta nuclear
1111
1117
- - - - ----- ----- ---- -------
1112
1118
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1114
1120
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1115
1121
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1116
1 0 0 1 -0.710460 -0.361028 -0.361028 0.011596
1118
2 2 0 0 -3.355874 -3.791875 -3.791875 4.227877
1122
1 0 0 1 -0.711200 -0.359283 -0.359283 0.007366
1124
2 2 0 0 -3.365546 -3.779035 -3.779035 4.192523
1119
1125
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1120
1126
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1121
2 0 2 0 -5.852722 -2.926361 -2.926361 0.000000
1127
2 0 2 0 -5.847459 -2.923729 -2.923729 0.000000
1122
1128
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1123
2 0 0 2 -4.856445 -3.447632 -3.447632 2.038818
1129
2 0 0 2 -4.850089 -3.442813 -3.442813 2.035537
1126
step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill
1127
new step= 0.68 predicted energy= -76.466099
1132
step= 1.00 grad=-1.4D-04 hess= 7.2D-05 energy= -76.466099 mode=accept
1133
new step= 1.00 predicted energy= -76.466099
1134
1140
Geometry "geometry" -> "geometry"
1135
1141
---------------------------------
1137
1143
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
1139
1145
No. Tag Charge X Y Z
1140
1146
---- ---------------- ---------- -------------- -------------- --------------
1141
1 O 8.0000 0.00000000 0.00000000 0.11981187
1142
2 H 1.0000 0.76619468 0.00000000 -0.47713058
1143
3 H 1.0000 -0.76619468 0.00000000 -0.47713058
1147
1 O 8.0000 0.00000000 0.00000000 0.11976387
1148
2 H 1.0000 0.76616781 0.00000000 -0.47710658
1149
3 H 1.0000 -0.76616781 0.00000000 -0.47710658
1152
Effective nuclear repulsion energy (a.u.) 9.0624769637
1158
Effective nuclear repulsion energy (a.u.) 9.0630764992
1154
1160
Nuclear Dipole moment (a.u.)
1155
1161
----------------------------
1157
1163
---------------- ---------------- ----------------
1158
-0.0000000039 0.0000000000 0.0080007293
1164
-0.0000000096 0.0000000000 0.0073657593
1161
1167
NWChem DFT Module
1162
1168
-----------------
1165
1171
TDDFT h2o BP86/aug-cc-pVTZ
1168
Caching 1-el integrals
1172
SCF calculation type: DFT
1173
Wavefunction type: closed shell.
1175
No. of electrons : 10
1179
Spin multiplicity: 1
1180
Use of symmetry is: off; symmetry adaption is: off
1181
Maximum number of iterations: 30
1182
This is a Direct SCF calculation.
1183
AO basis - number of functions: 92
1184
number of shells: 32
1185
Convergence on energy requested: 1.00D-08
1186
Convergence on density requested: 1.00D-05
1187
Convergence on gradient requested: 5.00D-04
1191
Becke 1988 Exchange Functional 1.000
1192
Perdew 1981 Correlation Functional 1.000 local
1193
Perdew 1986 Correlation Functional 1.000 non-local
1197
Grid used for XC integration: medium
1198
Radial quadrature: Mura-Knowles
1199
Angular quadrature: Lebedev.
1200
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1201
--- ---------- --------- --------- ---------
1205
Number of quadrature shells: 139
1206
Spatial weights used: Erf1
1208
Convergence Information
1209
-----------------------
1210
Convergence aids based upon iterative change in
1211
total energy or number of iterations.
1212
Levelshifting, if invoked, occurs when the
1213
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1214
DIIS, if invoked, will attempt to extrapolate
1215
using up to (NFOCK): 10 stored Fock matrices.
1217
Damping( 0%) Levelshifting(0.0) DIIS
1218
--------------- ------------------- ---------------
1219
dE on: start N/A start
1220
dE off: 2 iters N/A 30 iters
1223
Screening Tolerance Information
1224
-------------------------------
1225
Density screening/tol_rho: 1.00D-11
1226
AO Gaussian exp screening on grid/accAOfunc: 18
1227
CD Gaussian exp screening on grid/accCDfunc: 20
1228
XC Gaussian exp screening on grid/accXCfunc: 20
1229
Schwarz screening/accCoul: 1.00D-09
1232
Loading old vectors from job with title :
1234
TDDFT h2o BP86/aug-cc-pVTZ
1236
Time after variat. SCF: 8.5
1237
Time prior to 1st pass: 8.5
1239
Grid_pts file = ./h2o_raman_3.gridpts.0
1240
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1241
Max. records in memory = 7 Max. recs in file = 76146
1244
Memory utilization after 1st SCF pass:
1245
Heap Space remaining (MW): 13.02 13017639
1246
Stack Space remaining (MW): 13.11 13106626
1248
convergence iter energy DeltaE RMS-Dens Diis-err time
1249
---------------- ----- ----------------- --------- --------- --------- ------
1250
d= 0,ls=0.0,diis 1 -76.4660947349 -8.55D+01 6.70D-05 5.39D-05 9.0
1251
d= 0,ls=0.0,diis 2 -76.4660966576 -1.92D-06 2.79D-05 2.54D-05 9.4
1252
d= 0,ls=0.0,diis 3 -76.4660970347 -3.77D-07 1.43D-05 2.14D-05 9.9
1253
d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 10.4
1254
d= 0,ls=0.0,diis 5 -76.4660987885 1.47D-08 1.10D-07 1.04D-09 10.9
1255
d= 0,ls=0.0,diis 6 -76.4660987886 -1.01D-10 3.68D-09 6.60D-13 11.4
1258
Total DFT energy = -76.466098788598
1259
One electron energy = -122.761898321532
1260
Coulomb energy = 46.545402246346
1261
Exchange-Corr. energy = -9.312079677159
1262
Nuclear repulsion energy = 9.062476963747
1264
Numeric. integr. density = 10.000002306184
1266
Total iterative time = 2.9s
1270
DFT Final Molecular Orbital Analysis
1271
------------------------------------
1273
Vector 1 Occ=2.000000D+00 E=-1.878177D+01
1274
MO Center= -2.9D-10, 4.0D-19, 1.2D-01, r^2= 1.5D-02
1275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1276
----- ------------ --------------- ----- ------------ ---------------
1279
Vector 2 Occ=2.000000D+00 E=-9.312436D-01
1280
MO Center= -5.6D-10, -9.1D-16, -8.4D-02, r^2= 5.0D-01
1281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1282
----- ------------ --------------- ----- ------------ ---------------
1283
2 0.482527 1 O s 4 0.280698 1 O s
1285
Vector 3 Occ=2.000000D+00 E=-4.837316D-01
1286
MO Center= 2.3D-10, 7.4D-17, -9.6D-02, r^2= 7.8D-01
1287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1288
----- ------------ --------------- ----- ------------ ---------------
1289
9 0.325136 1 O px 6 0.301017 1 O px
1290
48 0.226241 2 H s 71 -0.226241 3 H s
1292
Vector 4 Occ=2.000000D+00 E=-3.468925D-01
1293
MO Center= -2.1D-10, 5.3D-16, 1.8D-01, r^2= 7.5D-01
1294
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1295
----- ------------ --------------- ----- ------------ ---------------
1296
11 0.359422 1 O pz 4 0.345274 1 O s
1297
8 0.320061 1 O pz 14 0.206029 1 O pz
1298
2 0.200251 1 O s 48 -0.175442 2 H s
1301
Vector 5 Occ=2.000000D+00 E=-2.695710D-01
1302
MO Center= -3.0D-10, 5.1D-16, 7.3D-02, r^2= 7.2D-01
1303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1304
----- ------------ --------------- ----- ------------ ---------------
1305
10 0.428227 1 O py 7 0.365057 1 O py
1308
Vector 6 Occ=0.000000D+00 E=-3.237130D-02
1309
MO Center= 3.0D-09, -4.9D-15, -7.7D-01, r^2= 7.3D+00
1310
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1311
----- ------------ --------------- ----- ------------ ---------------
1312
5 0.479938 1 O s 50 -0.462720 2 H s
1313
73 -0.462720 3 H s 4 0.365679 1 O s
1314
49 -0.353263 2 H s 72 -0.353263 3 H s
1315
14 -0.191584 1 O pz 2 0.150968 1 O s
1317
Vector 7 Occ=0.000000D+00 E= 1.513718D-02
1318
MO Center= -7.8D-09, -1.7D-15, -7.7D-01, r^2= 1.5D+01
1319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1320
----- ------------ --------------- ----- ------------ ---------------
1321
50 -2.630531 2 H s 73 2.630531 3 H s
1322
49 -0.801558 2 H s 72 0.801558 3 H s
1323
15 0.643514 1 O px 12 0.340624 1 O px
1324
48 -0.158241 2 H s 71 0.158241 3 H s
1326
Vector 8 Occ=0.000000D+00 E= 6.598967D-02
1327
MO Center= 2.9D-08, -4.0D-16, -6.6D-02, r^2= 1.4D+01
1328
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1329
----- ------------ --------------- ----- ------------ ---------------
1330
5 5.389022 1 O s 49 -2.123919 2 H s
1331
72 -2.123919 3 H s 4 1.366632 1 O s
1332
17 -1.132851 1 O pz 50 -1.022110 2 H s
1333
73 -1.022110 3 H s 57 0.685660 2 H px
1334
80 -0.685660 3 H px 59 -0.542355 2 H pz
1336
Vector 9 Occ=0.000000D+00 E= 9.419808D-02
1337
MO Center= 1.0D-10, -1.7D-15, 3.5D-01, r^2= 7.1D+00
1338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1339
----- ------------ --------------- ----- ------------ ---------------
1340
16 1.494050 1 O py 58 -0.309390 2 H py
1343
Vector 10 Occ=0.000000D+00 E= 9.887753D-02
1344
MO Center= -3.0D-08, -1.2D-15, 1.6D-01, r^2= 8.2D+00
1345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1346
----- ------------ --------------- ----- ------------ ---------------
1347
17 1.460070 1 O pz 49 0.567131 2 H s
1348
72 0.567131 3 H s 50 -0.361964 2 H s
1349
73 -0.361964 3 H s 59 -0.310776 2 H pz
1350
82 -0.310776 3 H pz 57 0.283672 2 H px
1351
80 -0.283672 3 H px 5 0.279489 1 O s
1353
Vector 11 Occ=0.000000D+00 E= 1.008518D-01
1354
MO Center= 5.3D-09, 1.4D-17, -8.2D-01, r^2= 1.1D+01
1355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1356
----- ------------ --------------- ----- ------------ ---------------
1357
50 2.903893 2 H s 73 -2.903893 3 H s
1358
49 2.123154 2 H s 72 -2.123154 3 H s
1359
15 -1.562343 1 O px 57 -0.924290 2 H px
1360
80 -0.924290 3 H px 59 0.910770 2 H pz
1361
82 -0.910770 3 H pz 12 -0.546506 1 O px
1363
Vector 12 Occ=0.000000D+00 E= 1.477820D-01
1364
MO Center= 1.2D-08, 2.4D-15, 6.4D-01, r^2= 8.7D+00
1365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1366
----- ------------ --------------- ----- ------------ ---------------
1367
15 3.206850 1 O px 49 -2.833647 2 H s
1368
72 2.833647 3 H s 50 -2.151833 2 H s
1369
73 2.151833 3 H s 12 1.389336 1 O px
1370
48 -0.940113 2 H s 71 0.940113 3 H s
1373
Vector 13 Occ=0.000000D+00 E= 1.680154D-01
1374
MO Center= 1.4D-08, 2.3D-15, -1.8D-01, r^2= 6.2D+00
1375
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1376
----- ------------ --------------- ----- ------------ ---------------
1377
5 3.437251 1 O s 49 -1.646561 2 H s
1378
72 -1.646561 3 H s 59 -0.987649 2 H pz
1379
82 -0.987649 3 H pz 57 -0.612086 2 H px
1380
80 0.612086 3 H px 17 0.458449 1 O pz
1381
4 0.442183 1 O s 30 -0.424103 1 O d 0
1383
Vector 14 Occ=0.000000D+00 E= 1.910792D-01
1384
MO Center= 1.9D-09, -1.9D-15, -5.0D-01, r^2= 5.9D+00
1385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1386
----- ------------ --------------- ----- ------------ ---------------
1387
58 1.582323 2 H py 81 -1.582323 3 H py
1388
28 -0.471786 1 O d -2 55 0.230512 2 H py
1389
78 -0.230512 3 H py 65 -0.185180 2 H d -2
1390
88 -0.185180 3 H d -2 66 0.167062 2 H d -1
1391
89 -0.167062 3 H d -1
1393
Vector 15 Occ=0.000000D+00 E= 2.138497D-01
1394
MO Center= -2.3D-09, 1.8D-14, -2.7D-01, r^2= 6.4D+00
1395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1396
----- ------------ --------------- ----- ------------ ---------------
1397
16 1.984100 1 O py 58 -1.722151 2 H py
1398
81 -1.722151 3 H py 13 1.488733 1 O py
1399
29 -0.395478 1 O d -1 55 -0.271877 2 H py
1400
78 -0.271877 3 H py 65 0.246982 2 H d -2
1401
88 -0.246982 3 H d -2
1403
Vector 16 Occ=0.000000D+00 E= 2.157152D-01
1404
MO Center= -1.8D-08, -1.2D-14, 2.3D-01, r^2= 6.8D+00
1405
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1406
----- ------------ --------------- ----- ------------ ---------------
1407
5 7.579815 1 O s 49 -3.853388 2 H s
1408
72 -3.853387 3 H s 17 -2.513338 1 O pz
1409
14 -2.002142 1 O pz 4 1.473602 1 O s
1410
48 -1.078257 2 H s 71 -1.078257 3 H s
1411
59 0.634005 2 H pz 82 0.634005 3 H pz
1413
Vector 17 Occ=0.000000D+00 E= 3.080028D-01
1414
MO Center= -2.2D-07, 1.7D-15, -3.1D-01, r^2= 8.0D+00
1415
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1416
----- ------------ --------------- ----- ------------ ---------------
1417
57 4.032125 2 H px 80 4.032127 3 H px
1418
15 -3.420015 1 O px 49 -3.163629 2 H s
1419
72 3.163634 3 H s 59 1.762388 2 H pz
1420
82 -1.762386 3 H pz 12 -1.197607 1 O px
1421
50 0.834957 2 H s 73 -0.834956 3 H s
1423
Vector 18 Occ=0.000000D+00 E= 3.127860D-01
1424
MO Center= 3.1D-07, 8.9D-16, -8.2D-01, r^2= 8.0D+00
1425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1426
----- ------------ --------------- ----- ------------ ---------------
1427
5 8.719574 1 O s 49 -4.883405 2 H s
1428
72 -4.883402 3 H s 4 4.137977 1 O s
1429
57 2.086399 2 H px 80 -2.086395 3 H px
1430
59 -1.791239 2 H pz 82 -1.791240 3 H pz
1431
50 -0.752206 2 H s 73 -0.752207 3 H s
1433
Vector 19 Occ=0.000000D+00 E= 3.248155D-01
1434
MO Center= -1.0D-07, 3.0D-16, -9.1D-01, r^2= 7.4D+00
1435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1436
----- ------------ --------------- ----- ------------ ---------------
1437
49 -7.812152 2 H s 72 7.812152 3 H s
1438
57 3.001443 2 H px 80 3.001443 3 H px
1439
59 -2.158936 2 H pz 82 2.158936 3 H pz
1440
50 -2.016100 2 H s 73 2.016100 3 H s
1441
15 1.959468 1 O px 12 1.657962 1 O px
1443
Vector 20 Occ=0.000000D+00 E= 4.552601D-01
1444
MO Center= 3.1D-08, -1.3D-15, 2.2D-01, r^2= 6.2D+00
1445
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1446
----- ------------ --------------- ----- ------------ ---------------
1447
49 -9.671971 2 H s 72 9.671971 3 H s
1448
12 3.627642 1 O px 15 3.031274 1 O px
1449
57 2.462086 2 H px 80 2.462086 3 H px
1450
31 1.960554 1 O d 1 48 -1.920849 2 H s
1451
71 1.920849 3 H s 50 -1.500396 2 H s
1453
Vector 21 Occ=0.000000D+00 E= 4.950389D-01
1454
MO Center= -1.6D-08, 1.8D-15, -6.4D-01, r^2= 4.1D+00
1455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1456
----- ------------ --------------- ----- ------------ ---------------
1457
5 6.945443 1 O s 49 -4.428278 2 H s
1458
72 -4.428278 3 H s 4 1.572622 1 O s
1459
32 1.195002 1 O d 2 59 -1.121261 2 H pz
1460
82 -1.121261 3 H pz 17 -0.930047 1 O pz
1461
30 -0.898956 1 O d 0 14 0.868374 1 O pz
1463
Vector 22 Occ=0.000000D+00 E= 5.450654D-01
1464
MO Center= -1.1D-08, 1.0D-15, 2.9D-01, r^2= 4.2D+00
1465
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1466
----- ------------ --------------- ----- ------------ ---------------
1467
5 3.135589 1 O s 49 -1.988777 2 H s
1468
72 -1.988777 3 H s 14 -1.955563 1 O pz
1469
17 -1.891164 1 O pz 30 1.609826 1 O d 0
1470
59 1.011742 2 H pz 82 1.011742 3 H pz
1471
4 0.988117 1 O s 57 0.611012 2 H px
1476
x = 0.00000000 y = 0.00000000 z = 0.10016515
1478
moments of inertia (a.u.)
1480
2.277887710215 0.000000000000 0.000000002297
1481
0.000000000000 6.503513749047 0.000000000000
1482
0.000000002297 0.000000000000 4.225626038832
1484
Multipole analysis of the density
1485
---------------------------------
1487
L x y z total alpha beta nuclear
1488
- - - - ----- ----- ---- -------
1489
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1491
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1492
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1493
1 0 0 1 -0.711234 -0.359617 -0.359617 0.008001
1495
2 2 0 0 -3.365608 -3.779213 -3.779213 4.192817
1496
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1497
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1498
2 0 2 0 -5.847566 -2.923783 -2.923783 0.000000
1499
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1500
2 0 0 2 -4.850107 -3.443068 -3.443068 2.036029
1175
The DFT is already converged
1177
Total DFT energy = -76.466098791832
1504
1181
NWChem DFT Gradient Module
1505
1182
--------------------------
1508
1185
TDDFT h2o BP86/aug-cc-pVTZ
1513
1190
wavefunction = closed shell
1625
1302
TDDFT h2o BP86/aug-cc-pVTZ
1627
Time after variat. SCF: 13.5
1628
Time prior to 1st pass: 13.5
1304
Time after variat. SCF: 17.1
1305
Time prior to 1st pass: 17.1
1630
1307
Grid_pts file = ./h2o_raman_3.gridpts.0
1631
1308
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1632
Max. records in memory = 7 Max. recs in file = 76146
1309
Max. records in memory = 7 Max. recs in file = 36822
1635
1312
Memory utilization after 1st SCF pass:
1636
Heap Space remaining (MW): 13.02 13017639
1313
Heap Space remaining (MW): 13.02 13017841
1637
1314
Stack Space remaining (MW): 13.11 13106626
1639
1316
convergence iter energy DeltaE RMS-Dens Diis-err time
1640
1317
---------------- ----- ----------------- --------- --------- --------- ------
1641
d= 0,ls=0.0,diis 1 -76.4660987911 -8.55D+01 1.32D-06 1.75D-08 14.0
1642
d= 0,ls=0.0,diis 2 -76.4660987926 -1.50D-09 3.17D-07 2.73D-09 14.5
1645
Total DFT energy = -76.466098792590
1646
One electron energy = -122.762684139647
1647
Coulomb energy = 46.545861992804
1648
Exchange-Corr. energy = -9.312132245021
1649
Nuclear repulsion energy = 9.062855599275
1651
Numeric. integr. density = 10.000002304602
1653
Total iterative time = 1.0s
1318
d= 0,ls=0.0,diis 1 -76.4660987926 -8.55D+01 4.97D-07 3.38D-09 17.9
1320
d= 0,ls=0.0,diis 2 -76.4660987928 -1.42D-10 2.23D-07 1.50D-09 18.7
1321
d= 0,ls=0.0,diis 3 -76.4660987928 -9.69D-12 3.42D-07 1.42D-09 19.5
1324
Total DFT energy = -76.466098792765
1325
One electron energy = -122.762719771343
1326
Coulomb energy = 46.545867257238
1327
Exchange-Corr. energy = -9.312131908986
1328
Nuclear repulsion energy = 9.062885630326
1330
Numeric. integr. density = 10.000002304573
1332
Total iterative time = 2.4s
1657
1336
DFT Final Molecular Orbital Analysis
1658
1337
------------------------------------
1660
Vector 1 Occ=2.000000D+00 E=-1.878175D+01
1661
MO Center= -1.0D-10, 1.3D-20, 1.2D-01, r^2= 1.5D-02
1339
Vector 1 Occ=2.000000D+00 E=-1.878174D+01
1340
MO Center= 7.7D-11, -6.7D-19, 1.2D-01, r^2= 1.5D-02
1662
1341
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1663
1342
----- ------------ --------------- ----- ------------ ---------------
1664
1343
1 0.974032 1 O s
1666
Vector 2 Occ=2.000000D+00 E=-9.312504D-01
1667
MO Center= -2.2D-10, -1.4D-16, -8.4D-02, r^2= 5.0D-01
1668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1669
----- ------------ --------------- ----- ------------ ---------------
1670
2 0.482522 1 O s 4 0.280680 1 O s
1672
Vector 3 Occ=2.000000D+00 E=-4.837516D-01
1673
MO Center= 9.6D-11, 6.3D-17, -9.6D-02, r^2= 7.8D-01
1674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1675
----- ------------ --------------- ----- ------------ ---------------
1676
9 0.325124 1 O px 6 0.301016 1 O px
1677
48 0.226262 2 H s 71 -0.226262 3 H s
1679
Vector 4 Occ=2.000000D+00 E=-3.468787D-01
1680
MO Center= -8.6D-11, -1.1D-15, 1.8D-01, r^2= 7.5D-01
1681
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1682
----- ------------ --------------- ----- ------------ ---------------
1683
11 0.359427 1 O pz 4 0.345280 1 O s
1684
8 0.320066 1 O pz 14 0.206034 1 O pz
1685
2 0.200245 1 O s 48 -0.175440 2 H s
1688
Vector 5 Occ=2.000000D+00 E=-2.695672D-01
1689
MO Center= -1.1D-10, 1.2D-15, 7.3D-02, r^2= 7.2D-01
1690
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1691
----- ------------ --------------- ----- ------------ ---------------
1692
10 0.428223 1 O py 7 0.365055 1 O py
1695
Vector 6 Occ=0.000000D+00 E=-3.236468D-02
1696
MO Center= 9.6D-10, -2.8D-16, -7.7D-01, r^2= 7.3D+00
1697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1698
----- ------------ --------------- ----- ------------ ---------------
1699
5 0.480098 1 O s 50 -0.462773 2 H s
1700
73 -0.462773 3 H s 4 0.365725 1 O s
1701
49 -0.353307 2 H s 72 -0.353307 3 H s
1702
14 -0.191567 1 O pz 2 0.150961 1 O s
1704
Vector 7 Occ=0.000000D+00 E= 1.513959D-02
1705
MO Center= -2.7D-09, 2.5D-15, -7.7D-01, r^2= 1.5D+01
1706
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1707
----- ------------ --------------- ----- ------------ ---------------
1708
50 -2.630672 2 H s 73 2.630672 3 H s
1709
49 -0.801623 2 H s 72 0.801623 3 H s
1710
15 0.643579 1 O px 12 0.340656 1 O px
1711
48 -0.158251 2 H s 71 0.158251 3 H s
1713
Vector 8 Occ=0.000000D+00 E= 6.599518D-02
1714
MO Center= 1.0D-08, 2.2D-15, -6.6D-02, r^2= 1.4D+01
1715
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1716
----- ------------ --------------- ----- ------------ ---------------
1717
5 5.389489 1 O s 49 -2.124195 2 H s
1718
72 -2.124195 3 H s 4 1.366806 1 O s
1719
17 -1.132979 1 O pz 50 -1.022097 2 H s
1720
73 -1.022097 3 H s 57 0.685721 2 H px
1721
80 -0.685721 3 H px 59 -0.542294 2 H pz
1723
Vector 9 Occ=0.000000D+00 E= 9.419781D-02
1724
MO Center= 3.0D-12, -9.6D-15, 3.5D-01, r^2= 7.1D+00
1725
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1726
----- ------------ --------------- ----- ------------ ---------------
1727
16 1.494151 1 O py 58 -0.309476 2 H py
1730
Vector 10 Occ=0.000000D+00 E= 9.887826D-02
1731
MO Center= -1.2D-08, 3.2D-15, 1.6D-01, r^2= 8.2D+00
1732
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1733
----- ------------ --------------- ----- ------------ ---------------
1734
17 1.460017 1 O pz 49 0.566798 2 H s
1735
72 0.566798 3 H s 50 -0.362042 2 H s
1736
73 -0.362042 3 H s 59 -0.310915 2 H pz
1737
82 -0.310915 3 H pz 57 0.283761 2 H px
1738
80 -0.283761 3 H px 5 0.280149 1 O s
1740
Vector 11 Occ=0.000000D+00 E= 1.008637D-01
1741
MO Center= 2.8D-09, -2.4D-16, -8.2D-01, r^2= 1.1D+01
1742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1743
----- ------------ --------------- ----- ------------ ---------------
1744
50 2.904173 2 H s 73 -2.904173 3 H s
1745
49 2.123801 2 H s 72 -2.123801 3 H s
1746
15 -1.562911 1 O px 57 -0.924350 2 H px
1747
80 -0.924350 3 H px 59 0.910874 2 H pz
1748
82 -0.910874 3 H pz 12 -0.546784 1 O px
1750
Vector 12 Occ=0.000000D+00 E= 1.477860D-01
1751
MO Center= 4.5D-09, -3.7D-16, 6.4D-01, r^2= 8.7D+00
1752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1753
----- ------------ --------------- ----- ------------ ---------------
1754
15 3.206731 1 O px 49 -2.833380 2 H s
1755
72 2.833380 3 H s 50 -2.151478 2 H s
1756
73 2.151478 3 H s 12 1.389496 1 O px
1757
48 -0.940257 2 H s 71 0.940257 3 H s
1760
Vector 13 Occ=0.000000D+00 E= 1.680165D-01
1761
MO Center= 5.0D-09, 2.3D-15, -1.8D-01, r^2= 6.2D+00
1762
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1763
----- ------------ --------------- ----- ------------ ---------------
1764
5 3.438152 1 O s 49 -1.647014 2 H s
1765
72 -1.647014 3 H s 59 -0.987626 2 H pz
1766
82 -0.987626 3 H pz 57 -0.612032 2 H px
1767
80 0.612032 3 H px 17 0.458287 1 O pz
1768
4 0.442469 1 O s 30 -0.424069 1 O d 0
1770
Vector 14 Occ=0.000000D+00 E= 1.910792D-01
1771
MO Center= 6.3D-10, -1.3D-15, -5.0D-01, r^2= 5.9D+00
1772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1773
----- ------------ --------------- ----- ------------ ---------------
1774
58 1.582360 2 H py 81 -1.582360 3 H py
1775
28 -0.471843 1 O d -2 55 0.230555 2 H py
1776
78 -0.230555 3 H py 65 -0.185192 2 H d -2
1777
88 -0.185192 3 H d -2 66 0.167067 2 H d -1
1778
89 -0.167067 3 H d -1
1780
Vector 15 Occ=0.000000D+00 E= 2.138588D-01
1781
MO Center= -7.5D-10, -5.4D-14, -2.7D-01, r^2= 6.4D+00
1782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1783
----- ------------ --------------- ----- ------------ ---------------
1784
16 1.984206 1 O py 58 -1.722279 2 H py
1785
81 -1.722279 3 H py 13 1.488941 1 O py
1786
29 -0.395484 1 O d -1 55 -0.271924 2 H py
1787
78 -0.271924 3 H py 65 0.247016 2 H d -2
1788
88 -0.247016 3 H d -2
1790
Vector 16 Occ=0.000000D+00 E= 2.157235D-01
1791
MO Center= -6.4D-09, 5.6D-14, 2.3D-01, r^2= 6.8D+00
1792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1793
----- ------------ --------------- ----- ------------ ---------------
1794
5 7.579372 1 O s 49 -3.853227 2 H s
1795
72 -3.853227 3 H s 17 -2.513391 1 O pz
1796
14 -2.002301 1 O pz 4 1.473712 1 O s
1797
48 -1.078325 2 H s 71 -1.078325 3 H s
1798
59 0.634325 2 H pz 82 0.634326 3 H pz
1800
Vector 17 Occ=0.000000D+00 E= 3.080045D-01
1801
MO Center= -7.8D-08, 1.4D-15, -3.1D-01, r^2= 8.0D+00
1802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1803
----- ------------ --------------- ----- ------------ ---------------
1804
57 4.031830 2 H px 80 4.031831 3 H px
1805
15 -3.420498 1 O px 49 -3.162554 2 H s
1806
72 3.162556 3 H s 59 1.762655 2 H pz
1807
82 -1.762654 3 H pz 12 -1.197847 1 O px
1808
50 0.835350 2 H s 73 -0.835350 3 H s
1810
Vector 18 Occ=0.000000D+00 E= 3.127968D-01
1811
MO Center= 1.1D-07, -5.7D-16, -8.2D-01, r^2= 8.0D+00
1812
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1813
----- ------------ --------------- ----- ------------ ---------------
1814
5 8.720222 1 O s 49 -4.883872 2 H s
1815
72 -4.883871 3 H s 4 4.138308 1 O s
1816
57 2.086532 2 H px 80 -2.086531 3 H px
1817
59 -1.791161 2 H pz 82 -1.791161 3 H pz
1818
50 -0.752216 2 H s 73 -0.752217 3 H s
1820
Vector 19 Occ=0.000000D+00 E= 3.248310D-01
1821
MO Center= -3.6D-08, 1.7D-17, -9.1D-01, r^2= 7.4D+00
1822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1823
----- ------------ --------------- ----- ------------ ---------------
1824
49 -7.813608 2 H s 72 7.813608 3 H s
1825
57 3.002205 2 H px 80 3.002205 3 H px
1826
59 -2.158704 2 H pz 82 2.158704 3 H pz
1827
50 -2.016088 2 H s 73 2.016088 3 H s
1828
15 1.959345 1 O px 12 1.657984 1 O px
1830
Vector 20 Occ=0.000000D+00 E= 4.552613D-01
1831
MO Center= 1.1D-08, -1.9D-15, 2.2D-01, r^2= 6.2D+00
1832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1833
----- ------------ --------------- ----- ------------ ---------------
1834
49 -9.671425 2 H s 72 9.671425 3 H s
1835
12 3.628209 1 O px 15 3.031297 1 O px
1836
57 2.461718 2 H px 80 2.461718 3 H px
1837
31 1.960879 1 O d 1 48 -1.921414 2 H s
1838
71 1.921414 3 H s 50 -1.500308 2 H s
1840
Vector 21 Occ=0.000000D+00 E= 4.950364D-01
1841
MO Center= -5.7D-09, 8.0D-16, -6.4D-01, r^2= 4.1D+00
1842
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1843
----- ------------ --------------- ----- ------------ ---------------
1844
5 6.946074 1 O s 49 -4.428599 2 H s
1845
72 -4.428599 3 H s 4 1.573213 1 O s
1846
32 1.195059 1 O d 2 59 -1.121207 2 H pz
1847
82 -1.121207 3 H pz 17 -0.930028 1 O pz
1848
30 -0.898837 1 O d 0 14 0.868119 1 O pz
1850
Vector 22 Occ=0.000000D+00 E= 5.450725D-01
1851
MO Center= -3.9D-09, -5.7D-16, 2.9D-01, r^2= 4.2D+00
1852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1853
----- ------------ --------------- ----- ------------ ---------------
1854
5 3.134191 1 O s 49 -1.987888 2 H s
1855
72 -1.987888 3 H s 14 -1.955349 1 O pz
1856
17 -1.890991 1 O pz 30 1.609738 1 O d 0
1857
59 1.011979 2 H pz 82 1.011979 3 H pz
1858
4 0.987541 1 O s 57 0.610797 2 H px
1345
Vector 2 Occ=2.000000D+00 E=-9.312502D-01
1346
MO Center= 1.6D-10, -5.8D-16, -8.4D-02, r^2= 5.0D-01
1347
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1348
----- ------------ --------------- ----- ------------ ---------------
1349
2 0.482522 1 O s 4 0.280678 1 O s
1351
Vector 3 Occ=2.000000D+00 E=-4.837550D-01
1352
MO Center= -7.1D-11, 1.4D-17, -9.6D-02, r^2= 7.8D-01
1353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1354
----- ------------ --------------- ----- ------------ ---------------
1355
9 0.325122 1 O px 6 0.301016 1 O px
1356
48 0.226266 2 H s 71 -0.226266 3 H s
1358
Vector 4 Occ=2.000000D+00 E=-3.468744D-01
1359
MO Center= 6.6D-11, 7.3D-16, 1.8D-01, r^2= 7.5D-01
1360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1361
----- ------------ --------------- ----- ------------ ---------------
1362
11 0.359428 1 O pz 4 0.345279 1 O s
1363
8 0.320066 1 O pz 14 0.206036 1 O pz
1364
2 0.200243 1 O s 48 -0.175439 2 H s
1367
Vector 5 Occ=2.000000D+00 E=-2.695661D-01
1368
MO Center= 8.3D-11, -7.0D-16, 7.3D-02, r^2= 7.2D-01
1369
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1370
----- ------------ --------------- ----- ------------ ---------------
1371
10 0.428223 1 O py 7 0.365054 1 O py
1374
Vector 6 Occ=0.000000D+00 E=-3.236416D-02
1375
MO Center= -5.9D-10, -3.9D-15, -7.7D-01, r^2= 7.3D+00
1376
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1377
----- ------------ --------------- ----- ------------ ---------------
1378
5 0.480113 1 O s 50 -0.462777 2 H s
1379
73 -0.462777 3 H s 4 0.365731 1 O s
1380
49 -0.353311 2 H s 72 -0.353311 3 H s
1381
14 -0.191564 1 O pz 2 0.150961 1 O s
1383
Vector 7 Occ=0.000000D+00 E= 1.513969D-02
1384
MO Center= 1.8D-09, -2.2D-16, -7.7D-01, r^2= 1.5D+01
1385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1386
----- ------------ --------------- ----- ------------ ---------------
1387
50 2.630669 2 H s 73 -2.630669 3 H s
1388
49 0.801628 2 H s 72 -0.801628 3 H s
1389
15 -0.643588 1 O px 12 -0.340662 1 O px
1390
48 0.158253 2 H s 71 -0.158253 3 H s
1392
Vector 8 Occ=0.000000D+00 E= 6.599567D-02
1393
MO Center= -6.9D-09, -1.5D-14, -6.6D-02, r^2= 1.4D+01
1394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1395
----- ------------ --------------- ----- ------------ ---------------
1396
5 5.389548 1 O s 49 -2.124225 2 H s
1397
72 -2.124225 3 H s 4 1.366830 1 O s
1398
17 -1.132979 1 O pz 50 -1.022099 2 H s
1399
73 -1.022099 3 H s 57 0.685737 2 H px
1400
80 -0.685737 3 H px 59 -0.542282 2 H pz
1402
Vector 9 Occ=0.000000D+00 E= 9.419776D-02
1403
MO Center= 3.1D-12, 2.8D-14, 3.5D-01, r^2= 7.1D+00
1404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1405
----- ------------ --------------- ----- ------------ ---------------
1406
16 1.494164 1 O py 58 -0.309487 2 H py
1409
Vector 10 Occ=0.000000D+00 E= 9.887813D-02
1410
MO Center= 7.9D-09, -1.0D-14, 1.6D-01, r^2= 8.2D+00
1411
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1412
----- ------------ --------------- ----- ------------ ---------------
1413
17 1.460024 1 O pz 49 0.566796 2 H s
1414
72 0.566796 3 H s 50 -0.362038 2 H s
1415
73 -0.362038 3 H s 59 -0.310921 2 H pz
1416
82 -0.310921 3 H pz 57 0.283763 2 H px
1417
80 -0.283763 3 H px 5 0.280135 1 O s
1419
Vector 11 Occ=0.000000D+00 E= 1.008648D-01
1420
MO Center= -1.8D-09, 4.1D-17, -8.2D-01, r^2= 1.1D+01
1421
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1422
----- ------------ --------------- ----- ------------ ---------------
1423
50 2.904199 2 H s 73 -2.904199 3 H s
1424
49 2.123858 2 H s 72 -2.123858 3 H s
1425
15 -1.562994 1 O px 57 -0.924347 2 H px
1426
80 -0.924347 3 H px 59 0.910882 2 H pz
1427
82 -0.910882 3 H pz 12 -0.546822 1 O px
1429
Vector 12 Occ=0.000000D+00 E= 1.477868D-01
1430
MO Center= -3.0D-09, -5.5D-15, 6.4D-01, r^2= 8.7D+00
1431
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1432
----- ------------ --------------- ----- ------------ ---------------
1433
15 3.206716 1 O px 49 -2.833353 2 H s
1434
72 2.833353 3 H s 50 -2.151414 2 H s
1435
73 2.151414 3 H s 12 1.389522 1 O px
1436
48 -0.940280 2 H s 71 0.940280 3 H s
1439
Vector 13 Occ=0.000000D+00 E= 1.680161D-01
1440
MO Center= -3.3D-09, -4.5D-15, -1.8D-01, r^2= 6.2D+00
1441
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1442
----- ------------ --------------- ----- ------------ ---------------
1443
5 3.438370 1 O s 49 -1.647110 2 H s
1444
72 -1.647110 3 H s 59 -0.987622 2 H pz
1445
82 -0.987622 3 H pz 57 -0.612004 2 H px
1446
80 0.612004 3 H px 17 0.458256 1 O pz
1447
4 0.442528 1 O s 30 -0.424060 1 O d 0
1449
Vector 14 Occ=0.000000D+00 E= 1.910787D-01
1450
MO Center= -4.1D-10, 1.0D-14, -5.0D-01, r^2= 5.9D+00
1451
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1452
----- ------------ --------------- ----- ------------ ---------------
1453
58 1.582356 2 H py 81 -1.582356 3 H py
1454
28 -0.471853 1 O d -2 55 0.230560 2 H py
1455
78 -0.230560 3 H py 65 -0.185194 2 H d -2
1456
88 -0.185194 3 H d -2 66 0.167066 2 H d -1
1457
89 -0.167066 3 H d -1
1459
Vector 15 Occ=0.000000D+00 E= 2.138603D-01
1460
MO Center= 4.9D-10, -1.9D-13, -2.7D-01, r^2= 6.4D+00
1461
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1462
----- ------------ --------------- ----- ------------ ---------------
1463
16 1.984227 1 O py 58 -1.722300 2 H py
1464
81 -1.722300 3 H py 13 1.488966 1 O py
1465
29 -0.395482 1 O d -1 55 -0.271928 2 H py
1466
78 -0.271928 3 H py 65 0.247022 2 H d -2
1467
88 -0.247022 3 H d -2
1469
Vector 16 Occ=0.000000D+00 E= 2.157249D-01
1470
MO Center= 4.2D-09, 1.9D-13, 2.3D-01, r^2= 6.8D+00
1471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1472
----- ------------ --------------- ----- ------------ ---------------
1473
5 7.579303 1 O s 49 -3.853204 2 H s
1474
72 -3.853204 3 H s 17 -2.513402 1 O pz
1475
14 -2.002321 1 O pz 4 1.473733 1 O s
1476
48 -1.078322 2 H s 71 -1.078323 3 H s
1477
59 0.634382 2 H pz 82 0.634382 3 H pz
1479
Vector 17 Occ=0.000000D+00 E= 3.080044D-01
1480
MO Center= 5.2D-08, -4.5D-15, -3.1D-01, r^2= 8.0D+00
1481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1482
----- ------------ --------------- ----- ------------ ---------------
1483
57 4.031694 2 H px 80 4.031694 3 H px
1484
15 -3.420593 1 O px 49 -3.162161 2 H s
1485
72 3.162160 3 H s 59 1.762703 2 H pz
1486
82 -1.762703 3 H pz 12 -1.197895 1 O px
1487
50 0.835428 2 H s 73 -0.835429 3 H s
1489
Vector 18 Occ=0.000000D+00 E= 3.127975D-01
1490
MO Center= -7.4D-08, -3.8D-15, -8.2D-01, r^2= 8.0D+00
1491
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1492
----- ------------ --------------- ----- ------------ ---------------
1493
5 8.720256 1 O s 49 -4.883899 2 H s
1494
72 -4.883900 3 H s 4 4.138353 1 O s
1495
57 2.086558 2 H px 80 -2.086559 3 H px
1496
59 -1.791136 2 H pz 82 -1.791135 3 H pz
1497
50 -0.752216 2 H s 73 -0.752216 3 H s
1499
Vector 19 Occ=0.000000D+00 E= 3.248326D-01
1500
MO Center= 2.3D-08, 9.7D-16, -9.1D-01, r^2= 7.4D+00
1501
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1502
----- ------------ --------------- ----- ------------ ---------------
1503
49 7.813758 2 H s 72 -7.813758 3 H s
1504
57 -3.002346 2 H px 80 -3.002346 3 H px
1505
59 2.158629 2 H pz 82 -2.158629 3 H pz
1506
50 2.016066 2 H s 73 -2.016066 3 H s
1507
15 -1.959288 1 O px 12 -1.657970 1 O px
1509
Vector 20 Occ=0.000000D+00 E= 4.552617D-01
1510
MO Center= -7.5D-09, 1.7D-15, 2.2D-01, r^2= 6.2D+00
1511
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1512
----- ------------ --------------- ----- ------------ ---------------
1513
49 9.671230 2 H s 72 -9.671230 3 H s
1514
12 -3.628302 1 O px 15 -3.031319 1 O px
1515
57 -2.461628 2 H px 80 -2.461628 3 H px
1516
31 -1.960930 1 O d 1 48 1.921494 2 H s
1517
71 -1.921494 3 H s 50 1.500288 2 H s
1519
Vector 21 Occ=0.000000D+00 E= 4.950346D-01
1520
MO Center= 3.8D-09, -1.2D-14, -6.4D-01, r^2= 4.1D+00
1521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1522
----- ------------ --------------- ----- ------------ ---------------
1523
5 6.946283 1 O s 49 -4.428717 2 H s
1524
72 -4.428717 3 H s 4 1.573325 1 O s
1525
32 1.195054 1 O d 2 59 -1.121212 2 H pz
1526
82 -1.121212 3 H pz 17 -0.930031 1 O pz
1527
30 -0.898814 1 O d 0 14 0.868071 1 O pz
1529
Vector 22 Occ=0.000000D+00 E= 5.450740D-01
1530
MO Center= 2.6D-09, -5.4D-15, 2.9D-01, r^2= 4.2D+00
1531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1532
----- ------------ --------------- ----- ------------ ---------------
1533
5 3.133954 1 O s 49 -1.987738 2 H s
1534
72 -1.987738 3 H s 14 -1.955308 1 O pz
1535
17 -1.890959 1 O pz 30 1.609713 1 O d 0
1536
59 1.012018 2 H pz 82 1.012018 3 H pz
1537
4 0.987461 1 O s 57 0.610762 2 H px
1863
x = 0.00000000 y = 0.00000000 z = 0.10009566
1542
x = 0.00000000 y = 0.00000000 z = 0.10008235
1865
1544
moments of inertia (a.u.)
1866
1545
------------------
1867
2.277381878348 0.000000000000 0.000000000830
1868
0.000000000000 6.502988839504 0.000000000000
1869
0.000000000830 0.000000000000 4.225606961156
1546
2.277284977706 0.000000000000 -0.000000000591
1547
0.000000000000 6.502950539300 0.000000000000
1548
-0.000000000591 0.000000000000 4.225665561594
1871
1550
Multipole analysis of the density
1872
1551
---------------------------------
1874
1553
L x y z total alpha beta nuclear
1875
1554
- - - - ----- ----- ---- -------
1876
1555
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1878
1557
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1879
1558
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1880
1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416
1882
2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798
1559
1 0 0 1 -0.711156 -0.359230 -0.359230 0.007304
1561
2 2 0 0 -3.365517 -3.779187 -3.779187 4.192856
1883
1562
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1884
1563
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1885
2 0 2 0 -5.847558 -2.923779 -2.923779 0.000000
1564
2 0 2 0 -5.847568 -2.923784 -2.923784 0.000000
1886
1565
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1887
2 0 0 2 -4.850197 -3.442887 -3.442887 2.035576
1566
2 0 0 2 -4.850230 -3.442860 -3.442860 2.035489
1890
step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept
1569
step= 1.00 grad=-2.0D-09 hess= 1.1D-09 energy= -76.466099 mode=accept
1891
1570
new step= 1.00 predicted energy= -76.466099
1898
1577
Geometry "geometry" -> "geometry"
1899
1578
---------------------------------
1901
1580
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
1903
1582
No. Tag Charge X Y Z
1904
1583
---- ---------------- ---------- -------------- -------------- --------------
1905
1 O 8.0000 0.00000000 0.00000000 0.11976768
1906
2 H 1.0000 0.76619295 0.00000000 -0.47710849
1907
3 H 1.0000 -0.76619295 0.00000000 -0.47710849
1584
1 O 8.0000 0.00000000 0.00000000 0.11975922
1585
2 H 1.0000 0.76619826 0.00000000 -0.47710426
1586
3 H 1.0000 -0.76619826 0.00000000 -0.47710426
1916
Effective nuclear repulsion energy (a.u.) 9.0628555993
1595
Effective nuclear repulsion energy (a.u.) 9.0628856303
1918
1597
Nuclear Dipole moment (a.u.)
1919
1598
----------------------------
1921
1600
---------------- ---------------- ----------------
1922
-0.0000000014 0.0000000000 0.0074162003
1601
0.0000000010 0.0000000000 0.0073042165
1925
1604
NWChem DFT Module
1926
1605
-----------------
1929
1608
TDDFT h2o BP86/aug-cc-pVTZ
1933
1612
The DFT is already converged
1935
Total DFT energy = -76.466098792590
1614
Total DFT energy = -76.466098792765
1939
1618
NWChem DFT Gradient Module
1940
1619
--------------------------
1943
1622
TDDFT h2o BP86/aug-cc-pVTZ
1948
1627
wavefunction = closed shell
2176
1855
TDDFT h2o BP86/aug-cc-pVTZ
2178
Time after variat. SCF: 16.6
2179
Time prior to 1st pass: 16.6
1857
Time after variat. SCF: 22.4
1858
Time prior to 1st pass: 22.4
2181
1860
Grid_pts file = ./h2o_raman_3.gridpts.0
2182
1861
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2183
Max. records in memory = 12 Max. recs in file = 76146
1862
Max. records in memory = 12 Max. recs in file = 36822
2186
1865
Memory utilization after 1st SCF pass:
2187
Heap Space remaining (MW): 12.96 12956257
1866
Heap Space remaining (MW): 12.96 12956396
2188
1867
Stack Space remaining (MW): 13.11 13106626
2190
1869
convergence iter energy DeltaE RMS-Dens Diis-err time
2191
1870
---------------- ----- ----------------- --------- --------- --------- ------
2192
d= 0,ls=0.0,diis 1 -76.4660924934 -8.55D+01 5.92D-07 3.40D-09 17.2
2193
d= 0,ls=0.0,diis 2 -76.4660924926 8.24D-10 3.47D-07 1.33D-08 17.8
2194
d= 0,ls=0.0,diis 3 -76.4660924937 -1.10D-09 1.59D-08 1.22D-11 18.4
2197
Total DFT energy = -76.466092493711
2198
One electron energy = -122.762568960228
2199
Coulomb energy = 46.545731021509
2200
Exchange-Corr. energy = -9.312110154267
2201
Nuclear repulsion energy = 9.062855599275
2203
Numeric. integr. density = 10.000000000532
2205
Total iterative time = 1.8s
1871
d= 0,ls=0.0,diis 1 -76.4660924935 -8.55D+01 7.36D-07 5.43D-09 23.5
1873
d= 0,ls=0.0,diis 2 -76.4660924920 1.42D-09 4.46D-07 2.24D-08 24.5
1874
d= 0,ls=0.0,diis 3 -76.4660924939 -1.87D-09 1.24D-08 1.53D-12 25.5
1877
Total DFT energy = -76.466092493907
1878
One electron energy = -122.762628297391
1879
Coulomb energy = 46.545763763673
1880
Exchange-Corr. energy = -9.312113590515
1881
Nuclear repulsion energy = 9.062885630326
1883
Numeric. integr. density = 10.000000000486
1885
Total iterative time = 3.1s
2209
1889
DFT Final Molecular Orbital Analysis
2210
1890
------------------------------------
2212
1892
Vector 1 Occ=2.000000D+00 E=-1.878177D+01
2213
MO Center= -1.0D-10, 2.2D-13, 1.2D-01, r^2= 1.5D-02
1893
MO Center= 7.7D-11, 2.4D-13, 1.2D-01, r^2= 1.5D-02
2214
1894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2215
1895
----- ------------ --------------- ----- ------------ ---------------
2216
1896
1 0.974032 1 O s
2218
Vector 2 Occ=2.000000D+00 E=-9.312562D-01
2219
MO Center= -4.9D-11, 5.6D-11, -8.4D-02, r^2= 5.0D-01
2220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2221
----- ------------ --------------- ----- ------------ ---------------
2222
2 0.482524 1 O s 4 0.280683 1 O s
2224
Vector 3 Occ=2.000000D+00 E=-4.837557D-01
2225
MO Center= -3.2D-11, -2.5D-11, -9.6D-02, r^2= 7.8D-01
2226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2227
----- ------------ --------------- ----- ------------ ---------------
2228
9 0.325127 1 O px 6 0.301018 1 O px
2229
48 0.226259 2 H s 71 -0.226259 3 H s
2231
Vector 4 Occ=2.000000D+00 E=-3.468834D-01
2232
MO Center= -2.8D-10, -3.7D-10, 1.8D-01, r^2= 7.5D-01
2233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2234
----- ------------ --------------- ----- ------------ ---------------
2235
11 0.359429 1 O pz 4 0.345274 1 O s
2236
8 0.320068 1 O pz 14 0.206033 1 O pz
2237
2 0.200244 1 O s 48 -0.175438 2 H s
2240
Vector 5 Occ=2.000000D+00 E=-2.695736D-01
2241
MO Center= -2.0D-10, -8.1D-11, 7.3D-02, r^2= 7.2D-01
1898
Vector 2 Occ=2.000000D+00 E=-9.312569D-01
1899
MO Center= 3.2D-10, 6.1D-11, -8.4D-02, r^2= 5.0D-01
1900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1901
----- ------------ --------------- ----- ------------ ---------------
1902
2 0.482525 1 O s 4 0.280682 1 O s
1904
Vector 3 Occ=2.000000D+00 E=-4.837599D-01
1905
MO Center= -1.9D-10, -2.3D-11, -9.6D-02, r^2= 7.8D-01
1906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1907
----- ------------ --------------- ----- ------------ ---------------
1908
9 0.325126 1 O px 6 0.301017 1 O px
1909
48 0.226261 2 H s 71 -0.226261 3 H s
1911
Vector 4 Occ=2.000000D+00 E=-3.468809D-01
1912
MO Center= -1.3D-10, -3.6D-10, 1.8D-01, r^2= 7.5D-01
1913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1914
----- ------------ --------------- ----- ------------ ---------------
1915
11 0.359431 1 O pz 4 0.345273 1 O s
1916
8 0.320069 1 O pz 14 0.206035 1 O pz
1917
2 0.200242 1 O s 48 -0.175437 2 H s
1920
Vector 5 Occ=2.000000D+00 E=-2.695738D-01
1921
MO Center= -1.2D-11, -9.0D-11, 7.3D-02, r^2= 7.2D-01
2242
1922
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2243
1923
----- ------------ --------------- ----- ------------ ---------------
2244
1924
10 0.428225 1 O py 7 0.365057 1 O py
2247
Vector 6 Occ=0.000000D+00 E=-3.237113D-02
2248
MO Center= 4.7D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00
2249
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2250
----- ------------ --------------- ----- ------------ ---------------
2251
5 0.481394 1 O s 50 -0.462949 2 H s
2252
73 -0.462949 3 H s 4 0.366227 1 O s
2253
49 -0.353909 2 H s 72 -0.353909 3 H s
2254
14 -0.191736 1 O pz 2 0.150945 1 O s
2256
Vector 7 Occ=0.000000D+00 E= 1.509566D-02
2257
MO Center= -7.0D-09, 2.4D-10, -7.7D-01, r^2= 1.5D+01
2258
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2259
----- ------------ --------------- ----- ------------ ---------------
2260
50 -2.633144 2 H s 73 2.633144 3 H s
2261
49 -0.805015 2 H s 72 0.805015 3 H s
2262
15 0.645808 1 O px 12 0.342008 1 O px
2263
48 -0.158955 2 H s 71 0.158955 3 H s
2265
Vector 8 Occ=0.000000D+00 E= 6.596699D-02
2266
MO Center= 1.3D-08, 2.7D-09, -6.7D-02, r^2= 1.4D+01
2267
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2268
----- ------------ --------------- ----- ------------ ---------------
2269
5 5.391413 1 O s 49 -2.125060 2 H s
2270
72 -2.125060 3 H s 4 1.367710 1 O s
2271
17 -1.132810 1 O pz 50 -1.022267 2 H s
2272
73 -1.022267 3 H s 57 0.686017 2 H px
2273
80 -0.686017 3 H px 59 -0.542587 2 H pz
2275
Vector 9 Occ=0.000000D+00 E= 9.419700D-02
1927
Vector 6 Occ=0.000000D+00 E=-3.237057D-02
1928
MO Center= 3.1D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00
1929
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1930
----- ------------ --------------- ----- ------------ ---------------
1931
5 0.481412 1 O s 50 -0.462954 2 H s
1932
73 -0.462954 3 H s 4 0.366233 1 O s
1933
49 -0.353916 2 H s 72 -0.353916 3 H s
1934
14 -0.191733 1 O pz 2 0.150946 1 O s
1936
Vector 7 Occ=0.000000D+00 E= 1.509573D-02
1937
MO Center= -2.4D-09, 2.5D-10, -7.7D-01, r^2= 1.5D+01
1938
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1939
----- ------------ --------------- ----- ------------ ---------------
1940
50 2.633137 2 H s 73 -2.633137 3 H s
1941
49 0.805018 2 H s 72 -0.805018 3 H s
1942
15 -0.645816 1 O px 12 -0.342013 1 O px
1943
48 0.158956 2 H s 71 -0.158956 3 H s
1945
Vector 8 Occ=0.000000D+00 E= 6.596746D-02
1946
MO Center= -4.7D-09, 2.8D-09, -6.7D-02, r^2= 1.4D+01
1947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1948
----- ------------ --------------- ----- ------------ ---------------
1949
5 5.391466 1 O s 49 -2.125089 2 H s
1950
72 -2.125089 3 H s 4 1.367731 1 O s
1951
17 -1.132815 1 O pz 50 -1.022267 2 H s
1952
73 -1.022267 3 H s 57 0.686033 2 H px
1953
80 -0.686033 3 H px 59 -0.542572 2 H pz
1955
Vector 9 Occ=0.000000D+00 E= 9.419678D-02
2276
1956
MO Center= 1.8D-09, -5.7D-09, 3.5D-01, r^2= 7.1D+00
2277
1957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2278
1958
----- ------------ --------------- ----- ------------ ---------------
2279
16 1.494142 1 O py 58 -0.309468 2 H py
2282
Vector 10 Occ=0.000000D+00 E= 9.887440D-02
2283
MO Center= 2.8D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00
2284
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2285
----- ------------ --------------- ----- ------------ ---------------
2286
17 1.460227 1 O pz 49 0.566970 2 H s
2287
72 0.566970 3 H s 50 -0.361787 2 H s
2288
73 -0.361787 3 H s 59 -0.310837 2 H pz
2289
82 -0.310837 3 H pz 57 0.283645 2 H px
2290
80 -0.283645 3 H px 5 0.279397 1 O s
2292
Vector 11 Occ=0.000000D+00 E= 1.008120D-01
2293
MO Center= -3.1D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01
2294
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2295
----- ------------ --------------- ----- ------------ ---------------
2296
50 -2.904870 2 H s 73 2.904870 3 H s
2297
49 -2.127572 2 H s 72 2.127572 3 H s
2298
15 1.565803 1 O px 57 0.924719 2 H px
2299
80 0.924719 3 H px 59 -0.911515 2 H pz
2300
82 0.911515 3 H pz 12 0.548585 1 O px
2302
Vector 12 Occ=0.000000D+00 E= 1.477602D-01
2303
MO Center= -1.1D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00
2304
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2305
----- ------------ --------------- ----- ------------ ---------------
2306
15 3.206137 1 O px 49 -2.833342 2 H s
2307
72 2.833342 3 H s 50 -2.149102 2 H s
2308
73 2.149102 3 H s 12 1.389795 1 O px
2309
48 -0.940442 2 H s 71 0.940442 3 H s
2312
Vector 13 Occ=0.000000D+00 E= 1.680148D-01
2313
MO Center= 7.6D-09, -1.6D-09, -1.8D-01, r^2= 6.2D+00
2314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2315
----- ------------ --------------- ----- ------------ ---------------
2316
5 3.438629 1 O s 49 -1.647344 2 H s
2317
72 -1.647344 3 H s 59 -0.987614 2 H pz
2318
82 -0.987614 3 H pz 57 -0.611981 2 H px
2319
80 0.611981 3 H px 17 0.458137 1 O pz
2320
4 0.442679 1 O s 30 -0.424050 1 O d 0
2322
Vector 14 Occ=0.000000D+00 E= 1.910788D-01
2323
MO Center= 1.1D-10, -1.8D-09, -5.0D-01, r^2= 5.9D+00
2324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2325
----- ------------ --------------- ----- ------------ ---------------
2326
58 1.582359 2 H py 81 -1.582359 3 H py
2327
28 -0.471841 1 O d -2 55 0.230555 2 H py
2328
78 -0.230555 3 H py 65 -0.185192 2 H d -2
2329
88 -0.185192 3 H d -2 66 0.167066 2 H d -1
1959
16 1.494156 1 O py 58 -0.309481 2 H py
1962
Vector 10 Occ=0.000000D+00 E= 9.887405D-02
1963
MO Center= 4.8D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00
1964
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1965
----- ------------ --------------- ----- ------------ ---------------
1966
17 1.460229 1 O pz 49 0.566951 2 H s
1967
72 0.566951 3 H s 50 -0.361788 2 H s
1968
73 -0.361788 3 H s 59 -0.310847 2 H pz
1969
82 -0.310847 3 H pz 57 0.283649 2 H px
1970
80 -0.283648 3 H px 5 0.279418 1 O s
1972
Vector 11 Occ=0.000000D+00 E= 1.008130D-01
1973
MO Center= -3.6D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01
1974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1975
----- ------------ --------------- ----- ------------ ---------------
1976
50 2.904898 2 H s 73 -2.904898 3 H s
1977
49 2.127627 2 H s 72 -2.127627 3 H s
1978
15 -1.565885 1 O px 57 -0.924715 2 H px
1979
80 -0.924715 3 H px 59 0.911520 2 H pz
1980
82 -0.911520 3 H pz 12 -0.548624 1 O px
1982
Vector 12 Occ=0.000000D+00 E= 1.477608D-01
1983
MO Center= -8.5D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00
1984
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1985
----- ------------ --------------- ----- ------------ ---------------
1986
15 3.206121 1 O px 49 -2.833310 2 H s
1987
72 2.833310 3 H s 50 -2.149038 2 H s
1988
73 2.149038 3 H s 12 1.389820 1 O px
1989
48 -0.940463 2 H s 71 0.940463 3 H s
1992
Vector 13 Occ=0.000000D+00 E= 1.680144D-01
1993
MO Center= -7.1D-10, -1.6D-09, -1.8D-01, r^2= 6.2D+00
1994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1995
----- ------------ --------------- ----- ------------ ---------------
1996
5 3.438869 1 O s 49 -1.647453 2 H s
1997
72 -1.647453 3 H s 59 -0.987610 2 H pz
1998
82 -0.987610 3 H pz 57 -0.611951 2 H px
1999
80 0.611951 3 H px 17 0.458096 1 O pz
2000
4 0.442742 1 O s 30 -0.424040 1 O d 0
2002
Vector 14 Occ=0.000000D+00 E= 1.910784D-01
2003
MO Center= -9.6D-10, -1.8D-09, -5.0D-01, r^2= 5.9D+00
2004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2005
----- ------------ --------------- ----- ------------ ---------------
2006
58 1.582354 2 H py 81 -1.582354 3 H py
2007
28 -0.471851 1 O d -2 55 0.230560 2 H py
2008
78 -0.230560 3 H py 65 -0.185193 2 H d -2
2009
88 -0.185193 3 H d -2 66 0.167066 2 H d -1
2330
2010
89 -0.167066 3 H d -1
2332
Vector 15 Occ=0.000000D+00 E= 2.138581D-01
2333
MO Center= -2.1D-09, -5.7D-09, -2.7D-01, r^2= 6.4D+00
2334
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2335
----- ------------ --------------- ----- ------------ ---------------
2336
16 1.984210 1 O py 58 -1.722278 2 H py
2337
81 -1.722278 3 H py 13 1.488935 1 O py
2338
29 -0.395482 1 O d -1 55 -0.271923 2 H py
2339
78 -0.271923 3 H py 65 0.247015 2 H d -2
2340
88 -0.247015 3 H d -2
2342
Vector 16 Occ=0.000000D+00 E= 2.157182D-01
2343
MO Center= -9.4D-09, 1.0D-09, 2.3D-01, r^2= 6.8D+00
2344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2345
----- ------------ --------------- ----- ------------ ---------------
2346
5 7.579737 1 O s 49 -3.853565 2 H s
2347
72 -3.853565 3 H s 17 -2.513453 1 O pz
2348
14 -2.002379 1 O pz 4 1.474124 1 O s
2349
48 -1.078351 2 H s 71 -1.078351 3 H s
2350
59 0.634250 2 H pz 82 0.634250 3 H pz
2352
Vector 17 Occ=0.000000D+00 E= 3.080008D-01
2353
MO Center= -8.0D-08, -6.9D-11, -3.1D-01, r^2= 8.0D+00
2354
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2355
----- ------------ --------------- ----- ------------ ---------------
2356
57 4.030204 2 H px 80 4.030205 3 H px
2357
15 -3.421382 1 O px 49 -3.158273 2 H s
2358
72 3.158275 3 H s 59 1.763771 2 H pz
2359
82 -1.763771 3 H pz 12 -1.198876 1 O px
2360
50 0.836072 2 H s 73 -0.836072 3 H s
2362
Vector 18 Occ=0.000000D+00 E= 3.127818D-01
2363
MO Center= 1.3D-07, 2.9D-10, -8.2D-01, r^2= 8.0D+00
2364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2365
----- ------------ --------------- ----- ------------ ---------------
2366
5 8.719547 1 O s 49 -4.883678 2 H s
2367
72 -4.883677 3 H s 4 4.138463 1 O s
2368
57 2.086512 2 H px 80 -2.086510 3 H px
2369
59 -1.791194 2 H pz 82 -1.791194 3 H pz
2012
Vector 15 Occ=0.000000D+00 E= 2.138598D-01
2013
MO Center= -7.5D-10, -5.7D-09, -2.7D-01, r^2= 6.4D+00
2014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2015
----- ------------ --------------- ----- ------------ ---------------
2016
16 1.984231 1 O py 58 -1.722299 2 H py
2017
81 -1.722299 3 H py 13 1.488959 1 O py
2018
29 -0.395480 1 O d -1 55 -0.271927 2 H py
2019
78 -0.271927 3 H py 65 0.247021 2 H d -2
2020
88 -0.247021 3 H d -2
2022
Vector 16 Occ=0.000000D+00 E= 2.157194D-01
2023
MO Center= 1.2D-09, 9.8D-10, 2.3D-01, r^2= 6.8D+00
2024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2025
----- ------------ --------------- ----- ------------ ---------------
2026
5 7.579658 1 O s 49 -3.853537 2 H s
2027
72 -3.853538 3 H s 17 -2.513466 1 O pz
2028
14 -2.002396 1 O pz 4 1.474140 1 O s
2029
48 -1.078347 2 H s 71 -1.078347 3 H s
2030
59 0.634309 2 H pz 82 0.634309 3 H pz
2032
Vector 17 Occ=0.000000D+00 E= 3.080007D-01
2033
MO Center= 5.0D-08, -7.0D-11, -3.1D-01, r^2= 8.0D+00
2034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2035
----- ------------ --------------- ----- ------------ ---------------
2036
57 4.030061 2 H px 80 4.030061 3 H px
2037
15 -3.421482 1 O px 49 -3.157861 2 H s
2038
72 3.157860 3 H s 59 1.763824 2 H pz
2039
82 -1.763824 3 H pz 12 -1.198928 1 O px
2040
50 0.836155 2 H s 73 -0.836155 3 H s
2042
Vector 18 Occ=0.000000D+00 E= 3.127826D-01
2043
MO Center= -5.6D-08, 2.9D-10, -8.2D-01, r^2= 8.0D+00
2044
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2045
----- ------------ --------------- ----- ------------ ---------------
2046
5 8.719582 1 O s 49 -4.883706 2 H s
2047
72 -4.883707 3 H s 4 4.138509 1 O s
2048
57 2.086538 2 H px 80 -2.086539 3 H px
2049
59 -1.791168 2 H pz 82 -1.791167 3 H pz
2370
2050
50 -0.752091 2 H s 73 -0.752091 3 H s
2372
Vector 19 Occ=0.000000D+00 E= 3.248071D-01
2373
MO Center= -5.4D-08, 5.8D-10, -9.0D-01, r^2= 7.4D+00
2374
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2375
----- ------------ --------------- ----- ------------ ---------------
2376
49 -7.816029 2 H s 72 7.816029 3 H s
2377
57 3.004510 2 H px 80 3.004510 3 H px
2378
59 -2.157839 2 H pz 82 2.157839 3 H pz
2379
50 -2.014907 2 H s 73 2.014907 3 H s
2380
15 1.957354 1 O px 12 1.657851 1 O px
2382
Vector 20 Occ=0.000000D+00 E= 4.552484D-01
2383
MO Center= 1.3D-08, 7.3D-10, 2.2D-01, r^2= 6.2D+00
2384
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2385
----- ------------ --------------- ----- ------------ ---------------
2386
49 -9.670633 2 H s 72 9.670633 3 H s
2387
12 3.628126 1 O px 15 3.030710 1 O px
2388
57 2.461533 2 H px 80 2.461533 3 H px
2389
31 1.960931 1 O d 1 48 -1.921421 2 H s
2390
71 1.921421 3 H s 50 -1.499638 2 H s
2392
Vector 21 Occ=0.000000D+00 E= 4.950339D-01
2393
MO Center= -5.9D-09, 3.8D-11, -6.4D-01, r^2= 4.1D+00
2394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2395
----- ------------ --------------- ----- ------------ ---------------
2396
5 6.945898 1 O s 49 -4.428543 2 H s
2397
72 -4.428543 3 H s 4 1.573254 1 O s
2398
32 1.195068 1 O d 2 59 -1.121165 2 H pz
2399
82 -1.121165 3 H pz 17 -0.930025 1 O pz
2400
30 -0.898818 1 O d 0 14 0.868065 1 O pz
2402
Vector 22 Occ=0.000000D+00 E= 5.450711D-01
2403
MO Center= -2.1D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00
2404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2405
----- ------------ --------------- ----- ------------ ---------------
2406
5 3.134059 1 O s 49 -1.987817 2 H s
2407
72 -1.987817 3 H s 14 -1.955360 1 O pz
2408
17 -1.890979 1 O pz 30 1.609753 1 O d 0
2409
59 1.012002 2 H pz 82 1.012002 3 H pz
2410
4 0.987503 1 O s 57 0.610790 2 H px
2052
Vector 19 Occ=0.000000D+00 E= 3.248085D-01
2053
MO Center= 5.6D-09, 5.8D-10, -9.0D-01, r^2= 7.4D+00
2054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2055
----- ------------ --------------- ----- ------------ ---------------
2056
49 7.816187 2 H s 72 -7.816187 3 H s
2057
57 -3.004658 2 H px 80 -3.004658 3 H px
2058
59 2.157762 2 H pz 82 -2.157762 3 H pz
2059
50 2.014886 2 H s 73 -2.014886 3 H s
2060
15 -1.957294 1 O px 12 -1.657836 1 O px
2062
Vector 20 Occ=0.000000D+00 E= 4.552486D-01
2063
MO Center= -5.8D-09, 7.3D-10, 2.2D-01, r^2= 6.2D+00
2064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2065
----- ------------ --------------- ----- ------------ ---------------
2066
49 9.670430 2 H s 72 -9.670430 3 H s
2067
12 -3.628216 1 O px 15 -3.030728 1 O px
2068
57 -2.461443 2 H px 80 -2.461443 3 H px
2069
31 -1.960984 1 O d 1 48 1.921501 2 H s
2070
71 -1.921501 3 H s 50 1.499617 2 H s
2072
Vector 21 Occ=0.000000D+00 E= 4.950322D-01
2073
MO Center= 3.6D-09, 4.1D-11, -6.4D-01, r^2= 4.1D+00
2074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2075
----- ------------ --------------- ----- ------------ ---------------
2076
5 6.946115 1 O s 49 -4.428666 2 H s
2077
72 -4.428666 3 H s 4 1.573375 1 O s
2078
32 1.195065 1 O d 2 59 -1.121167 2 H pz
2079
82 -1.121167 3 H pz 17 -0.930034 1 O pz
2080
30 -0.898790 1 O d 0 14 0.868009 1 O pz
2082
Vector 22 Occ=0.000000D+00 E= 5.450725D-01
2083
MO Center= 4.3D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00
2084
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2085
----- ------------ --------------- ----- ------------ ---------------
2086
5 3.133779 1 O s 49 -1.987641 2 H s
2087
72 -1.987641 3 H s 14 -1.955309 1 O pz
2088
17 -1.890942 1 O pz 30 1.609732 1 O d 0
2089
59 1.012045 2 H pz 82 1.012045 3 H pz
2090
4 0.987401 1 O s 57 0.610752 2 H px
2415
x = 0.00000000 y = 0.00000000 z = 0.10009566
2095
x = 0.00000000 y = 0.00000000 z = 0.10008235
2417
2097
moments of inertia (a.u.)
2418
2098
------------------
2419
2.277381878348 0.000000000000 0.000000000830
2420
0.000000000000 6.502988839504 0.000000000000
2421
0.000000000830 0.000000000000 4.225606961156
2099
2.277284977706 0.000000000000 -0.000000000591
2100
0.000000000000 6.502950539300 0.000000000000
2101
-0.000000000591 0.000000000000 4.225665561594
2423
2103
Multipole analysis of the density
2424
2104
---------------------------------
2426
2106
L x y z total alpha beta nuclear
2427
2107
- - - - ----- ----- ---- -------
2428
2108
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
2430
2110
1 1 0 0 0.000000 0.000000 0.000000 0.000000
2431
2111
1 0 1 0 0.000000 0.000000 0.000000 0.000000
2432
1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416
2434
2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798
2112
1 0 0 1 -0.711183 -0.359243 -0.359243 0.007304
2114
2 2 0 0 -3.365435 -3.779146 -3.779146 4.192856
2435
2115
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2436
2116
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2437
2 0 2 0 -5.847499 -2.923750 -2.923750 0.000000
2117
2 0 2 0 -5.847493 -2.923747 -2.923747 0.000000
2438
2118
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2439
2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576
2119
2 0 0 2 -4.850155 -3.442822 -3.442822 2.035489
2121
stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess
2122
stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole
2442
2124
HESSIAN: the one electron contributions are done in 0.1s
2445
HESSIAN: 2-el 1st deriv. term done in 2.6s
2448
HESSIAN: 2-el 2nd deriv. term done in 9.3s
2127
HESSIAN: 2-el 1st deriv. term done in 2.9s
2130
HESSIAN: 2-el 2nd deriv. term done in 11.5s
2450
2132
stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess
2451
2133
stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole
2453
HESSIAN: the two electron contributions are done in 18.7s
2135
HESSIAN: the two electron contributions are done in 22.3s
2455
2137
NWChem CPHF Module
2456
2138
------------------
2725
2407
Normal Eigenvalue || Projected Infra Red Intensities
2726
2408
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
2727
2409
------ ---------- || -------------- ----------------- ---------- -----------
2728
1 0.000 || 0.067704 1.562 66.001 14.505
2410
1 0.000 || 0.000001 0.000 0.001 0.000
2729
2411
2 0.000 || 0.010076 0.232 9.823 2.159
2730
2412
3 0.000 || 0.024856 0.573 24.231 5.325
2731
4 0.000 || 0.098614 2.275 96.133 21.127
2732
5 0.000 || 0.098614 2.275 96.133 21.127
2733
6 0.000 || 0.000001 0.000 0.001 0.000
2734
7 1591.504 || 0.068767 1.587 67.037 14.733
2735
8 3680.211 || 0.001705 0.039 1.662 0.365
2736
9 3783.859 || 0.049744 1.148 48.493 10.657
2413
4 0.000 || 0.098615 2.275 96.135 21.127
2414
5 0.000 || 0.098615 2.275 96.135 21.127
2415
6 0.000 || 0.067703 1.562 66.000 14.505
2416
7 1591.480 || 0.068770 1.587 67.040 14.733
2417
8 3680.251 || 0.001705 0.039 1.663 0.365
2418
9 3783.907 || 0.049750 1.148 48.498 10.658
2737
2419
----------------------------------------------------------------------------
2741
2423
vib:animation F
2742
task_raman_doit: no rminfo found
2743
task_raman_doit: no rminfo found
2744
task_raman_doit: no rminfo found
2745
task_raman_doit: no rminfo found
2746
NWChem Property Module
2747
----------------------
2750
TDDFT h2o BP86/aug-cc-pVTZ
2757
TDDFT h2o BP86/aug-cc-pVTZ
2760
Caching 1-el integrals
2764
SCF calculation type: DFT
2765
Wavefunction type: closed shell.
2767
No. of electrons : 10
2771
Spin multiplicity: 1
2772
Use of symmetry is: off; symmetry adaption is: off
2773
Maximum number of iterations: 30
2774
This is a Direct SCF calculation.
2775
AO basis - number of functions: 92
2776
number of shells: 32
2777
Convergence on energy requested: 1.00D-08
2778
Convergence on density requested: 1.00D-05
2779
Convergence on gradient requested: 5.00D-04
2783
Becke 1988 Exchange Functional 1.000
2784
Perdew 1981 Correlation Functional 1.000 local
2785
Perdew 1986 Correlation Functional 1.000 non-local
2789
Grid used for XC integration: fine
2790
Radial quadrature: Mura-Knowles
2791
Angular quadrature: Lebedev.
2792
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2793
--- ---------- --------- --------- ---------
2797
Number of quadrature shells: 190
2798
Spatial weights used: Erf1
2800
Convergence Information
2801
-----------------------
2802
Convergence aids based upon iterative change in
2803
total energy or number of iterations.
2804
Levelshifting, if invoked, occurs when the
2805
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2806
DIIS, if invoked, will attempt to extrapolate
2807
using up to (NFOCK): 10 stored Fock matrices.
2809
Damping( 0%) Levelshifting(0.0) DIIS
2810
--------------- ------------------- ---------------
2811
dE on: start N/A start
2812
dE off: 2 iters N/A 30 iters
2815
Screening Tolerance Information
2816
-------------------------------
2817
Density screening/tol_rho: 1.00D-11
2818
AO Gaussian exp screening on grid/accAOfunc: 18
2819
CD Gaussian exp screening on grid/accCDfunc: 20
2820
XC Gaussian exp screening on grid/accXCfunc: 20
2821
Schwarz screening/accCoul: 1.00D-09
2824
Loading old vectors from job with title :
2826
TDDFT h2o BP86/aug-cc-pVTZ
2828
Time after variat. SCF: 53.5
2829
Time prior to 1st pass: 53.5
2831
Grid_pts file = ./h2o_raman_3.gridpts.0
2832
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2833
Max. records in memory = 12 Max. recs in file = 76146
2836
Memory utilization after 1st SCF pass:
2837
Heap Space remaining (MW): 12.96 12956257
2838
Stack Space remaining (MW): 13.11 13106484
2840
convergence iter energy DeltaE RMS-Dens Diis-err time
2841
---------------- ----- ----------------- --------- --------- --------- ------
2842
d= 0,ls=0.0,diis 1 -76.4660846408 -8.55D+01 4.44D-05 2.68D-05 54.1
2843
d= 0,ls=0.0,diis 2 -76.4660876222 -2.98D-06 1.10D-05 2.15D-06 54.7
2844
d= 0,ls=0.0,diis 3 -76.4660873233 2.99D-07 7.03D-06 4.56D-06 55.3
2845
d= 0,ls=0.0,diis 4 -76.4660877958 -4.72D-07 8.61D-07 9.05D-08 55.9
2846
d= 0,ls=0.0,diis 5 -76.4660878031 -7.29D-09 5.29D-08 9.90D-11 56.5
2849
Total DFT energy = -76.466087803057
2850
One electron energy = -122.766074995730
2851
Coulomb energy = 46.548001627114
2852
Exchange-Corr. energy = -9.312284469731
2853
Nuclear repulsion energy = 9.064270035289
2855
Numeric. integr. density = 9.999999990956
2857
Total iterative time = 3.0s
2861
DFT Final Molecular Orbital Analysis
2862
------------------------------------
2864
Vector 1 Occ=2.000000D+00 E=-1.878156D+01
2865
MO Center= 9.1D-11, 2.0D-13, 1.2D-01, r^2= 1.5D-02
2866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2867
----- ------------ --------------- ----- ------------ ---------------
2870
Vector 2 Occ=2.000000D+00 E=-9.310549D-01
2871
MO Center= 1.6D-09, 4.5D-11, -8.4D-02, r^2= 5.0D-01
2872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2873
----- ------------ --------------- ----- ------------ ---------------
2874
2 0.482679 1 O s 4 0.280803 1 O s
2876
Vector 3 Occ=2.000000D+00 E=-4.846473D-01
2877
MO Center= -2.3D-09, -2.7D-11, -9.6D-02, r^2= 7.8D-01
2878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2879
----- ------------ --------------- ----- ------------ ---------------
2880
9 0.324835 1 O px 6 0.300895 1 O px
2881
48 0.226612 2 H s 71 -0.226612 3 H s
2883
Vector 4 Occ=2.000000D+00 E=-3.460614D-01
2884
MO Center= -4.8D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01
2885
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2886
----- ------------ --------------- ----- ------------ ---------------
2887
11 0.359929 1 O pz 4 0.344633 1 O s
2888
8 0.320424 1 O pz 14 0.206797 1 O pz
2889
2 0.199454 1 O s 48 -0.175086 2 H s
2892
Vector 5 Occ=2.000000D+00 E=-2.695111D-01
2893
MO Center= 5.6D-11, -6.6D-11, 7.2D-02, r^2= 7.2D-01
2894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2895
----- ------------ --------------- ----- ------------ ---------------
2896
10 0.428202 1 O py 7 0.365037 1 O py
2899
Vector 6 Occ=0.000000D+00 E=-3.228939D-02
2900
MO Center= -1.3D-08, 2.2D-09, -7.7D-01, r^2= 7.3D+00
2901
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2902
----- ------------ --------------- ----- ------------ ---------------
2903
5 0.484977 1 O s 50 -0.463654 2 H s
2904
73 -0.463654 3 H s 4 0.367667 1 O s
2905
49 -0.355567 2 H s 72 -0.355567 3 H s
2906
14 -0.190856 1 O pz 2 0.151172 1 O s
2908
Vector 7 Occ=0.000000D+00 E= 1.507486D-02
2909
MO Center= 4.8D-08, 2.4D-10, -7.6D-01, r^2= 1.5D+01
2910
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2911
----- ------------ --------------- ----- ------------ ---------------
2912
50 2.627184 2 H s 73 -2.627184 3 H s
2913
49 0.804206 2 H s 72 -0.804206 3 H s
2914
15 -0.647113 1 O px 12 -0.342938 1 O px
2915
48 0.159152 2 H s 71 -0.159152 3 H s
2917
Vector 8 Occ=0.000000D+00 E= 6.603930D-02
2918
MO Center= -2.3D-07, 2.7D-09, -6.3D-02, r^2= 1.4D+01
2919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2920
----- ------------ --------------- ----- ------------ ---------------
2921
5 5.400941 1 O s 49 -2.129439 2 H s
2922
72 -2.129439 3 H s 4 1.371677 1 O s
2923
17 -1.131922 1 O pz 50 -1.022908 2 H s
2924
73 -1.022908 3 H s 57 0.690995 2 H px
2925
80 -0.690995 3 H px 59 -0.538496 2 H pz
2927
Vector 9 Occ=0.000000D+00 E= 9.415274D-02
2928
MO Center= -1.4D-10, -5.8D-09, 3.5D-01, r^2= 7.1D+00
2929
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2930
----- ------------ --------------- ----- ------------ ---------------
2931
16 1.497439 1 O py 58 -0.312304 2 H py
2934
Vector 10 Occ=0.000000D+00 E= 9.874046D-02
2935
MO Center= 3.0D-07, 7.4D-09, 1.6D-01, r^2= 8.2D+00
2936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2937
----- ------------ --------------- ----- ------------ ---------------
2938
17 1.462375 1 O pz 49 0.568888 2 H s
2939
72 0.568889 3 H s 50 -0.360206 2 H s
2940
73 -0.360205 3 H s 59 -0.311304 2 H pz
2941
82 -0.311304 3 H pz 57 0.282599 2 H px
2942
80 -0.282598 3 H px 4 0.269562 1 O s
2944
Vector 11 Occ=0.000000D+00 E= 1.009203D-01
2945
MO Center= -1.1D-07, 1.9D-10, -8.2D-01, r^2= 1.1D+01
2946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2947
----- ------------ --------------- ----- ------------ ---------------
2948
50 -2.908073 2 H s 73 2.908073 3 H s
2949
49 -2.133127 2 H s 72 2.133128 3 H s
2950
15 1.583525 1 O px 57 0.922265 2 H px
2951
80 0.922265 3 H px 59 -0.910997 2 H pz
2952
82 0.910997 3 H pz 12 0.556747 1 O px
2954
Vector 12 Occ=0.000000D+00 E= 1.478961D-01
2955
MO Center= -9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00
2956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2957
----- ------------ --------------- ----- ------------ ---------------
2958
15 3.202914 1 O px 49 -2.827581 2 H s
2959
72 2.827581 3 H s 50 -2.132945 2 H s
2960
73 2.132945 3 H s 12 1.395089 1 O px
2961
48 -0.944943 2 H s 71 0.944943 3 H s
2964
Vector 13 Occ=0.000000D+00 E= 1.678337D-01
2965
MO Center= -1.2D-07, -1.6D-09, -1.8D-01, r^2= 6.3D+00
2966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2967
----- ------------ --------------- ----- ------------ ---------------
2968
5 3.508819 1 O s 49 -1.677898 2 H s
2969
72 -1.677897 3 H s 59 -0.986644 2 H pz
2970
82 -0.986644 3 H pz 57 -0.601630 2 H px
2971
80 0.601631 3 H px 4 0.459663 1 O s
2972
17 0.446791 1 O pz 30 -0.420942 1 O d 0
2974
Vector 14 Occ=0.000000D+00 E= 1.909144D-01
2975
MO Center= -1.4D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00
2976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2977
----- ------------ --------------- ----- ------------ ---------------
2978
58 -1.579485 2 H py 81 1.579485 3 H py
2979
28 0.474109 1 O d -2 55 -0.231332 2 H py
2980
78 0.231332 3 H py 65 0.185247 2 H d -2
2981
88 0.185247 3 H d -2 66 -0.166796 2 H d -1
2982
89 0.166796 3 H d -1
2984
Vector 15 Occ=0.000000D+00 E= 2.142990D-01
2985
MO Center= 1.3D-08, -5.9D-09, -2.7D-01, r^2= 6.4D+00
2986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2987
----- ------------ --------------- ----- ------------ ---------------
2988
16 1.989332 1 O py 58 -1.727310 2 H py
2989
81 -1.727310 3 H py 13 1.492922 1 O py
2990
29 -0.394502 1 O d -1 55 -0.272275 2 H py
2991
78 -0.272275 3 H py 65 0.248557 2 H d -2
2992
88 -0.248557 3 H d -2
2994
Vector 16 Occ=0.000000D+00 E= 2.160347D-01
2995
MO Center= 1.3D-07, 1.3D-09, 2.3D-01, r^2= 6.8D+00
2996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2997
----- ------------ --------------- ----- ------------ ---------------
2998
5 7.559447 1 O s 49 -3.846654 2 H s
2999
72 -3.846657 3 H s 17 -2.516796 1 O pz
3000
14 -2.004780 1 O pz 4 1.477259 1 O s
3001
48 -1.074624 2 H s 71 -1.074625 3 H s
3002
59 0.648922 2 H pz 82 0.648921 3 H pz
3004
Vector 17 Occ=0.000000D+00 E= 3.079040D-01
3005
MO Center= 1.7D-06, -6.7D-11, -3.2D-01, r^2= 8.0D+00
3006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3007
----- ------------ --------------- ----- ------------ ---------------
3008
57 3.982523 2 H px 80 3.982505 3 H px
3009
15 -3.446830 1 O px 49 -3.027297 2 H s
3010
72 3.027255 3 H s 59 1.776349 2 H pz
3011
82 -1.776365 3 H pz 12 -1.212204 1 O px
3012
50 0.857212 2 H s 73 -0.857218 3 H s
3014
Vector 18 Occ=0.000000D+00 E= 3.128354D-01
3015
MO Center= -2.7D-06, 2.8D-10, -8.1D-01, r^2= 8.0D+00
3016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3017
----- ------------ --------------- ----- ------------ ---------------
3018
5 8.716932 1 O s 49 -4.883121 2 H s
3019
72 -4.883150 3 H s 4 4.148240 1 O s
3020
57 2.094049 2 H px 80 -2.094084 3 H px
3021
59 -1.782811 2 H pz 82 -1.782798 3 H pz
3022
50 -0.751737 2 H s 73 -0.751731 3 H s
3024
Vector 19 Occ=0.000000D+00 E= 3.250242D-01
3025
MO Center= 1.1D-06, 5.7D-10, -8.9D-01, r^2= 7.4D+00
3026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3027
----- ------------ --------------- ----- ------------ ---------------
3028
49 7.837745 2 H s 72 -7.837741 3 H s
3029
57 -3.040582 2 H px 80 -3.040581 3 H px
3030
59 2.134431 2 H pz 82 -2.134430 3 H pz
3031
50 2.006948 2 H s 73 -2.006947 3 H s
3032
15 -1.938599 1 O px 12 -1.652300 1 O px
3034
Vector 20 Occ=0.000000D+00 E= 4.553489D-01
3035
MO Center= -2.3D-07, 7.1D-10, 2.3D-01, r^2= 6.2D+00
3036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3037
----- ------------ --------------- ----- ------------ ---------------
3038
49 9.604990 2 H s 72 -9.604989 3 H s
3039
12 -3.648481 1 O px 15 -3.036853 1 O px
3040
57 -2.435864 2 H px 80 -2.435864 3 H px
3041
31 -1.972948 1 O d 1 48 1.938026 2 H s
3042
71 -1.938026 3 H s 50 1.493405 2 H s
3044
Vector 21 Occ=0.000000D+00 E= 4.944602D-01
3045
MO Center= 1.1D-07, 2.4D-11, -6.4D-01, r^2= 4.1D+00
3046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3047
----- ------------ --------------- ----- ------------ ---------------
3048
5 7.014892 1 O s 49 -4.468637 2 H s
3049
72 -4.468641 3 H s 4 1.605492 1 O s
3050
32 1.192218 1 O d 2 59 -1.123547 2 H pz
3051
82 -1.123547 3 H pz 17 -0.933857 1 O pz
3052
30 -0.891096 1 O d 0 14 0.852753 1 O pz
3054
Vector 22 Occ=0.000000D+00 E= 5.454550D-01
3055
MO Center= 7.5D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00
3056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3057
----- ------------ --------------- ----- ------------ ---------------
3058
5 3.061304 1 O s 14 -1.940624 1 O pz
3059
49 -1.942484 2 H s 72 -1.942483 3 H s
3060
17 -1.880978 1 O pz 30 1.603618 1 O d 0
3061
59 1.022395 2 H pz 82 1.022395 3 H pz
3062
4 0.962826 1 O s 57 0.601602 2 H px
3067
x = 0.00000000 y = 0.00000000 z = 0.10009566
3069
moments of inertia (a.u.)
3071
2.252866550111 0.000000000000 -0.000000012475
3072
0.000000000000 6.502362197275 0.000000000000
3073
-0.000000012475 0.000000000000 4.249495647163
3075
Multipole analysis of the density
3076
---------------------------------
3078
L x y z total alpha beta nuclear
3079
- - - - ----- ----- ---- -------
3080
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
3082
1 1 0 0 0.000000 0.000000 0.000000 0.000000
3083
1 0 1 0 0.000000 0.000000 0.000000 0.000000
3084
1 0 0 1 -0.708562 -0.360670 -0.360670 0.012778
3086
2 2 0 0 -3.351539 -3.784020 -3.784020 4.216502
3087
2 1 1 0 0.000000 0.000000 0.000000 0.000000
3088
2 1 0 1 0.000000 0.000000 0.000000 0.000000
3089
2 0 2 0 -5.847697 -2.923848 -2.923848 0.000000
3090
2 0 1 1 0.000000 0.000000 0.000000 0.000000
3091
2 0 0 2 -4.861033 -3.437354 -3.437354 2.013674
3093
Entering AOResponse driver routine
3096
--------------------------------------------------------------------------------
3102
Response module for NWChem and dynamic CPKS solver
3103
developed by J. Autschbach and coworkers, SUNY Buffalo
3104
The methodology used in this program is described in
3105
J. Chem. Phys. 123 (2005), 114103
3106
J. Chem. Phys. 122 (2005), 224115
3107
J. Chem. Phys. 122 (2005), 074105
3108
Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
3109
Please cite this work in publications based on results
3110
obtained with this code. Thank you!
3113
-----------------------------------------------
3114
Solving response equations for perturbing field
3115
-----------------------------------------------
3117
number of frequencies: 1
3118
frequency in a.u.: 0.8855900E-01
3119
Perturbing field: electric
3120
Using Dipole Length Gauge
3122
Applying DAMPING constant of 0.007000 a.u.
3124
Performing order 1 CPKS
3125
with frequency omega = 0.8855900E-01 a.u.
3128
NWChem Dynamic CPHF Module
3129
--------------------------
3140
SCF residual: 1.160124641253600E-006
3143
Iterative solution of linear equations
3144
No. of variables 1740
3151
iter nsub residual time
3152
---- ------ -------- ---------
3159
Electric Dipole Response Matrix (nonzero elements):
3162
1 12.5931 0.0000 -0.0175
3163
2 0.0000 11.4930 0.0000
3164
3 0.0042 0.0000 12.0205
3166
DFT Linear Response polarizability / au
3167
Frequency = 0.0885590 / au
3168
Wavelength = 514.4971488 / nm
3170
-----------------------------------------------
3171
X 12.5931179 0.0000000 -0.0174926
3172
Y 0.0000000 11.4929794 0.0000000
3173
Z 0.0042134 0.0000000 12.0205265
3174
-----------------------------------------------
3175
Eigenvalues = 12.5936518 11.4929794 12.0199926
3176
Isotropic = 12.0355413
3177
Anisotropic = 0.9534955
3178
-----------------------------------------------
3183
1 0.1441 0.0000 -0.0010
3184
2 0.0000 0.1882 0.0000
3185
3 0.0003 0.0000 0.1593
3187
average: 12.0355412532545 + I 0.163853150910451
3189
Magnetic Dipole Response Matrix (nonzero elements):
3190
Optical rotation tensor Beta
3193
1 0.0000 0.5494 0.0000
3194
2 0.6840 0.0000 -0.0004
3195
3 0.0000 0.0011 0.0000
3200
1 0.0000 0.0196 0.0000
3201
2 0.0512 0.0000 -0.0001
3202
3 0.0000 0.0001 0.0000
3203
average: 1.124946773105647E-011 + I 4.722767763569428E-012
3205
Exiting AOResponse driver routine
3206
NWChem Property Module
3207
----------------------
3210
TDDFT h2o BP86/aug-cc-pVTZ
3217
TDDFT h2o BP86/aug-cc-pVTZ
3220
Caching 1-el integrals
3224
SCF calculation type: DFT
3225
Wavefunction type: closed shell.
3227
No. of electrons : 10
3231
Spin multiplicity: 1
3232
Use of symmetry is: off; symmetry adaption is: off
3233
Maximum number of iterations: 30
3234
This is a Direct SCF calculation.
3235
AO basis - number of functions: 92
3236
number of shells: 32
3237
Convergence on energy requested: 1.00D-08
3238
Convergence on density requested: 1.00D-05
3239
Convergence on gradient requested: 5.00D-04
3243
Becke 1988 Exchange Functional 1.000
3244
Perdew 1981 Correlation Functional 1.000 local
3245
Perdew 1986 Correlation Functional 1.000 non-local
3249
Grid used for XC integration: fine
3250
Radial quadrature: Mura-Knowles
3251
Angular quadrature: Lebedev.
3252
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3253
--- ---------- --------- --------- ---------
3257
Number of quadrature shells: 190
3258
Spatial weights used: Erf1
3260
Convergence Information
3261
-----------------------
3262
Convergence aids based upon iterative change in
3263
total energy or number of iterations.
3264
Levelshifting, if invoked, occurs when the
3265
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3266
DIIS, if invoked, will attempt to extrapolate
3267
using up to (NFOCK): 10 stored Fock matrices.
3269
Damping( 0%) Levelshifting(0.0) DIIS
3270
--------------- ------------------- ---------------
3271
dE on: start N/A start
3272
dE off: 2 iters N/A 30 iters
3275
Screening Tolerance Information
3276
-------------------------------
3277
Density screening/tol_rho: 1.00D-11
3278
AO Gaussian exp screening on grid/accAOfunc: 18
3279
CD Gaussian exp screening on grid/accCDfunc: 20
3280
XC Gaussian exp screening on grid/accXCfunc: 20
3281
Schwarz screening/accCoul: 1.00D-09
3284
Loading old vectors from job with title :
3286
TDDFT h2o BP86/aug-cc-pVTZ
3288
Time after variat. SCF: 78.1
3289
Time prior to 1st pass: 78.1
3291
Grid_pts file = ./h2o_raman_3.gridpts.0
3292
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3293
Max. records in memory = 12 Max. recs in file = 76146
3296
Memory utilization after 1st SCF pass:
3297
Heap Space remaining (MW): 12.96 12956257
3298
Stack Space remaining (MW): 13.11 13106484
3300
convergence iter energy DeltaE RMS-Dens Diis-err time
3301
---------------- ----- ----------------- --------- --------- --------- ------
3302
d= 0,ls=0.0,diis 1 -76.4660749984 -8.55D+01 8.86D-05 1.07D-04 78.7
3303
d= 0,ls=0.0,diis 2 -76.4660869403 -1.19D-05 2.17D-05 8.18D-06 79.3
3304
d= 0,ls=0.0,diis 3 -76.4660861416 7.99D-07 1.38D-05 1.76D-05 79.9
3305
d= 0,ls=0.0,diis 4 -76.4660876034 -1.46D-06 1.72D-06 3.58D-07 80.5
3306
d= 0,ls=0.0,diis 5 -76.4660876323 -2.89D-08 1.05D-07 3.93D-10 81.1
3307
d= 0,ls=0.0,diis 6 -76.4660876323 -4.35D-11 1.68D-08 2.64D-12 81.7
3310
Total DFT energy = -76.466087632347
3311
One electron energy = -122.758816413985
3312
Coulomb energy = 46.543339701920
3313
Exchange-Corr. energy = -9.311920541930
3314
Nuclear repulsion energy = 9.061309621647
3316
Numeric. integr. density = 10.000000010157
3318
Total iterative time = 3.6s
3322
DFT Final Molecular Orbital Analysis
3323
------------------------------------
3325
Vector 1 Occ=2.000000D+00 E=-1.878197D+01
3326
MO Center= -3.0D-10, 2.0D-13, 1.2D-01, r^2= 1.5D-02
3327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3328
----- ------------ --------------- ----- ------------ ---------------
3331
Vector 2 Occ=2.000000D+00 E=-9.314530D-01
3332
MO Center= -1.8D-09, 4.6D-11, -8.5D-02, r^2= 5.0D-01
3333
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3334
----- ------------ --------------- ----- ------------ ---------------
3335
2 0.482371 1 O s 4 0.280569 1 O s
3337
Vector 3 Occ=2.000000D+00 E=-4.828553D-01
3338
MO Center= 2.3D-09, -2.8D-11, -9.7D-02, r^2= 7.8D-01
3339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3340
----- ------------ --------------- ----- ------------ ---------------
3341
9 0.325425 1 O px 6 0.301140 1 O px
3342
48 0.225898 2 H s 71 -0.225898 3 H s
3344
Vector 4 Occ=2.000000D+00 E=-3.477059D-01
3345
MO Center= -1.0D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01
3346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3347
----- ------------ --------------- ----- ------------ ---------------
3348
11 0.358928 1 O pz 4 0.345906 1 O s
3349
8 0.319709 1 O pz 14 0.205273 1 O pz
3350
2 0.201031 1 O s 48 -0.175787 2 H s
3353
Vector 5 Occ=2.000000D+00 E=-2.696351D-01
3354
MO Center= -4.8D-10, -7.0D-11, 7.3D-02, r^2= 7.2D-01
3355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3356
----- ------------ --------------- ----- ------------ ---------------
3357
10 0.428249 1 O py 7 0.365077 1 O py
3360
Vector 6 Occ=0.000000D+00 E=-3.245656D-02
3361
MO Center= 2.2D-08, 2.2D-09, -7.8D-01, r^2= 7.2D+00
3362
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3363
----- ------------ --------------- ----- ------------ ---------------
3364
5 0.477751 1 O s 50 -0.462213 2 H s
3365
73 -0.462213 3 H s 4 0.364770 1 O s
3366
49 -0.352243 2 H s 72 -0.352242 3 H s
3367
14 -0.192618 1 O pz 2 0.150726 1 O s
3369
Vector 7 Occ=0.000000D+00 E= 1.511567D-02
3370
MO Center= -6.1D-08, 2.4D-10, -7.7D-01, r^2= 1.5D+01
3371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3372
----- ------------ --------------- ----- ------------ ---------------
3373
50 -2.639094 2 H s 73 2.639094 3 H s
3374
49 -0.805832 2 H s 72 0.805832 3 H s
3375
15 0.644484 1 O px 12 0.341063 1 O px
3376
48 -0.158751 2 H s 71 0.158751 3 H s
3378
Vector 8 Occ=0.000000D+00 E= 6.589044D-02
3379
MO Center= 2.5D-07, 2.7D-09, -7.0D-02, r^2= 1.4D+01
3380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3381
----- ------------ --------------- ----- ------------ ---------------
3382
5 5.381583 1 O s 49 -2.120499 2 H s
3383
72 -2.120498 3 H s 4 1.363685 1 O s
3384
17 -1.133513 1 O pz 50 -1.021645 2 H s
3385
73 -1.021645 3 H s 57 0.681044 2 H px
3386
80 -0.681044 3 H px 59 -0.546657 2 H pz
3388
Vector 9 Occ=0.000000D+00 E= 9.424099D-02
3389
MO Center= 3.6D-09, -5.5D-09, 3.5D-01, r^2= 7.1D+00
3390
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3391
----- ------------ --------------- ----- ------------ ---------------
3392
16 1.490832 1 O py 58 -0.306624 2 H py
3395
Vector 10 Occ=0.000000D+00 E= 9.900618D-02
3396
MO Center= -3.0D-07, 7.1D-09, 1.6D-01, r^2= 8.2D+00
3397
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3398
----- ------------ --------------- ----- ------------ ---------------
3399
17 1.458219 1 O pz 49 0.565393 2 H s
3400
72 0.565391 3 H s 50 -0.363245 2 H s
3401
73 -0.363246 3 H s 59 -0.310295 2 H pz
3402
82 -0.310295 3 H pz 5 0.288234 1 O s
3403
57 0.284575 2 H px 80 -0.284575 3 H px
3405
Vector 11 Occ=0.000000D+00 E= 1.006990D-01
3406
MO Center= 1.1D-07, 1.8D-10, -8.2D-01, r^2= 1.1D+01
3407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3408
----- ------------ --------------- ----- ------------ ---------------
3409
50 2.901587 2 H s 73 -2.901587 3 H s
3410
49 2.121984 2 H s 72 -2.121984 3 H s
3411
15 -1.547994 1 O px 57 -0.927181 2 H px
3412
80 -0.927181 3 H px 59 0.911924 2 H pz
3413
82 -0.911924 3 H pz 12 -0.540370 1 O px
3415
Vector 12 Occ=0.000000D+00 E= 1.476263D-01
3416
MO Center= 9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.8D+00
3417
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3418
----- ------------ --------------- ----- ------------ ---------------
3419
15 3.209206 1 O px 49 -2.839177 2 H s
3420
72 2.839177 3 H s 50 -2.165322 2 H s
3421
73 2.165322 3 H s 12 1.384445 1 O px
3422
48 -0.935919 2 H s 71 0.935919 3 H s
3425
Vector 13 Occ=0.000000D+00 E= 1.681924D-01
3426
MO Center= 1.3D-07, -1.5D-09, -1.9D-01, r^2= 6.2D+00
3427
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3428
----- ------------ --------------- ----- ------------ ---------------
3429
5 3.367760 1 O s 49 -1.616488 2 H s
3430
72 -1.616489 3 H s 59 -0.988494 2 H pz
3431
82 -0.988494 3 H pz 57 -0.622212 2 H px
3432
80 0.622212 3 H px 17 0.469713 1 O pz
3433
4 0.425781 1 O s 30 -0.427172 1 O d 0
3435
Vector 14 Occ=0.000000D+00 E= 1.912430D-01
3436
MO Center= 1.4D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00
3437
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3438
----- ------------ --------------- ----- ------------ ---------------
3439
58 1.585242 2 H py 81 -1.585242 3 H py
3440
28 -0.469545 1 O d -2 55 0.229766 2 H py
3441
78 -0.229766 3 H py 65 -0.185143 2 H d -2
3442
88 -0.185143 3 H d -2 66 0.167319 2 H d -1
3443
89 -0.167319 3 H d -1
3445
Vector 15 Occ=0.000000D+00 E= 2.134186D-01
3446
MO Center= -1.7D-08, -5.6D-09, -2.7D-01, r^2= 6.4D+00
3447
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3448
----- ------------ --------------- ----- ------------ ---------------
3449
16 1.979118 1 O py 58 -1.717255 2 H py
3450
81 -1.717255 3 H py 13 1.484924 1 O py
3451
29 -0.396450 1 O d -1 55 -0.271560 2 H py
3452
78 -0.271560 3 H py 65 0.245474 2 H d -2
3453
88 -0.245474 3 H d -2
3455
Vector 16 Occ=0.000000D+00 E= 2.154064D-01
3456
MO Center= -1.4D-07, 9.2D-10, 2.3D-01, r^2= 6.8D+00
3457
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3458
----- ------------ --------------- ----- ------------ ---------------
3459
5 7.599866 1 O s 49 -3.860412 2 H s
3460
72 -3.860409 3 H s 17 -2.510010 1 O pz
3461
14 -1.999753 1 O pz 4 1.470895 1 O s
3462
48 -1.081948 2 H s 71 -1.081947 3 H s
3463
59 0.619469 2 H pz 82 0.619471 3 H pz
3465
Vector 17 Occ=0.000000D+00 E= 3.080932D-01
3466
MO Center= -2.2D-06, -7.3D-11, -3.0D-01, r^2= 8.0D+00
3467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3468
----- ------------ --------------- ----- ------------ ---------------
3469
57 4.078617 2 H px 80 4.078638 3 H px
3470
15 -3.395112 1 O px 49 -3.292449 2 H s
3471
72 3.292497 3 H s 59 1.750130 2 H pz
3472
82 -1.750112 3 H pz 12 -1.184533 1 O px
3473
50 0.814145 2 H s 73 -0.814138 3 H s
3475
Vector 18 Occ=0.000000D+00 E= 3.127172D-01
3476
MO Center= 3.5D-06, 2.9D-10, -8.2D-01, r^2= 8.0D+00
3477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3478
----- ------------ --------------- ----- ------------ ---------------
3479
5 8.721375 1 O s 49 -4.883765 2 H s
3480
72 -4.883727 3 H s 4 4.128398 1 O s
3481
57 2.078890 2 H px 80 -2.078848 3 H px
3482
59 -1.799527 2 H pz 82 -1.799542 3 H pz
3483
50 -0.752421 2 H s 73 -0.752427 3 H s
3485
Vector 19 Occ=0.000000D+00 E= 3.245879D-01
3486
MO Center= -1.3D-06, 5.9D-10, -9.2D-01, r^2= 7.3D+00
3487
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3488
----- ------------ --------------- ----- ------------ ---------------
3489
49 -7.791530 2 H s 72 7.791534 3 H s
3490
57 2.966445 2 H px 80 2.966447 3 H px
3491
59 -2.181728 2 H pz 82 2.181730 3 H pz
3492
50 -2.022944 2 H s 73 2.022945 3 H s
3493
15 1.976988 1 O px 12 1.663721 1 O px
3495
Vector 20 Occ=0.000000D+00 E= 4.551516D-01
3496
MO Center= 2.5D-07, 7.2D-10, 2.2D-01, r^2= 6.2D+00
3497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3498
----- ------------ --------------- ----- ------------ ---------------
3499
49 -9.737082 2 H s 72 9.737083 3 H s
3500
12 3.607933 1 O px 15 3.024516 1 O px
3501
57 2.487402 2 H px 80 2.487402 3 H px
3502
31 1.948971 1 O d 1 48 -1.904916 2 H s
3503
71 1.904916 3 H s 50 -1.505867 2 H s
3505
Vector 21 Occ=0.000000D+00 E= 4.956109D-01
3506
MO Center= -1.2D-07, 3.3D-11, -6.4D-01, r^2= 4.1D+00
3507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3508
----- ------------ --------------- ----- ------------ ---------------
3509
5 6.877168 1 O s 49 -4.388637 2 H s
3510
72 -4.388633 3 H s 4 1.541558 1 O s
3511
32 1.197919 1 O d 2 59 -1.118764 2 H pz
3512
82 -1.118764 3 H pz 17 -0.926064 1 O pz
3513
30 -0.906575 1 O d 0 14 0.883227 1 O pz
3515
Vector 22 Occ=0.000000D+00 E= 5.446723D-01
3516
MO Center= -8.1D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00
3517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3518
----- ------------ --------------- ----- ------------ ---------------
3519
5 3.206600 1 O s 49 -2.032976 2 H s
3520
72 -2.032977 3 H s 14 -1.969310 1 O pz
3521
17 -1.900855 1 O pz 30 1.615461 1 O d 0
3522
4 1.011736 1 O s 59 1.001250 2 H pz
3523
82 1.001250 3 H pz 57 0.619761 2 H px
3528
x = 0.00000000 y = 0.00000000 z = 0.10009566
3530
moments of inertia (a.u.)
3532
2.302029871654 0.000000000000 0.000000014168
3533
0.000000000000 6.503815481733 0.000000000000
3534
0.000000014168 0.000000000000 4.201785610079
3536
Multipole analysis of the density
3537
---------------------------------
3539
L x y z total alpha beta nuclear
3540
- - - - ----- ----- ---- -------
3541
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
3543
1 1 0 0 0.000000 0.000000 0.000000 0.000000
3544
1 0 1 0 0.000000 0.000000 0.000000 0.000000
3545
1 0 0 1 -0.713807 -0.357931 -0.357931 0.002054
3547
2 2 0 0 -3.379424 -3.774293 -3.774293 4.169162
3548
2 1 1 0 0.000000 0.000000 0.000000 0.000000
3549
2 1 0 1 0.000000 0.000000 0.000000 0.000000
3550
2 0 2 0 -5.847335 -2.923667 -2.923667 0.000000
3551
2 0 1 1 0.000000 0.000000 0.000000 0.000000
3552
2 0 0 2 -4.839239 -3.448420 -3.448420 2.057602
3554
Entering AOResponse driver routine
3557
--------------------------------------------------------------------------------
3563
Response module for NWChem and dynamic CPKS solver
3564
developed by J. Autschbach and coworkers, SUNY Buffalo
3565
The methodology used in this program is described in
3566
J. Chem. Phys. 123 (2005), 114103
3567
J. Chem. Phys. 122 (2005), 224115
3568
J. Chem. Phys. 122 (2005), 074105
3569
Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
3570
Please cite this work in publications based on results
3571
obtained with this code. Thank you!
3574
-----------------------------------------------
3575
Solving response equations for perturbing field
3576
-----------------------------------------------
3578
number of frequencies: 1
3579
frequency in a.u.: 0.8855900E-01
3580
Perturbing field: electric
3581
Using Dipole Length Gauge
3583
Applying DAMPING constant of 0.007000 a.u.
3585
Performing order 1 CPKS
3586
with frequency omega = 0.8855900E-01 a.u.
3589
NWChem Dynamic CPHF Module
3590
--------------------------
3601
SCF residual: 3.353021008004548E-007
3604
Iterative solution of linear equations
3605
No. of variables 1740
3612
iter nsub residual time
3613
---- ------ -------- ---------
3620
Electric Dipole Response Matrix (nonzero elements):
3623
1 12.5721 0.0000 -0.0171
3624
2 0.0000 11.4923 0.0000
3625
3 0.0042 0.0000 12.0502
3627
DFT Linear Response polarizability / au
3628
Frequency = 0.0885590 / au
3629
Wavelength = 514.4971488 / nm
3631
-----------------------------------------------
3632
X 12.5721483 0.0000000 -0.0171298
3633
Y 0.0000000 11.4922944 0.0000000
3634
Z 0.0042443 0.0000000 12.0502030
3635
-----------------------------------------------
3636
Eigenvalues = 12.5727098 11.4922944 12.0496414
3637
Isotropic = 12.0382152
3638
Anisotropic = 0.9358242
3639
-----------------------------------------------
3644
1 0.1439 0.0000 -0.0010
3645
2 0.0000 0.1882 0.0000
3646
3 0.0003 0.0000 0.1591
3648
average: 12.0382152282077 + I 0.163728148809270
3650
Magnetic Dipole Response Matrix (nonzero elements):
3651
Optical rotation tensor Beta
3654
1 0.0000 0.5357 0.0000
3655
2 0.6958 0.0000 -0.0004
3656
3 0.0000 0.0011 0.0000
3661
1 0.0000 0.0192 0.0000
3662
2 0.0515 0.0000 -0.0001
3663
3 0.0000 0.0001 0.0000
3664
average: 1.180365651851071E-011 + I 5.284417269009469E-012
3666
Exiting AOResponse driver routine
3667
Stepsize : 1.040753822039395E-002
3669
1591.50 REAL 2.527657
3672
1591.50 IMAGINARY 0.000168
3675
1591.50 TOTAL 2.527825
3677
NWChem Property Module
3678
----------------------
3681
TDDFT h2o BP86/aug-cc-pVTZ
3688
TDDFT h2o BP86/aug-cc-pVTZ
3691
Caching 1-el integrals
3695
SCF calculation type: DFT
3696
Wavefunction type: closed shell.
3698
No. of electrons : 10
3702
Spin multiplicity: 1
3703
Use of symmetry is: off; symmetry adaption is: off
3704
Maximum number of iterations: 30
3705
This is a Direct SCF calculation.
3706
AO basis - number of functions: 92
3707
number of shells: 32
3708
Convergence on energy requested: 1.00D-08
3709
Convergence on density requested: 1.00D-05
3710
Convergence on gradient requested: 5.00D-04
3714
Becke 1988 Exchange Functional 1.000
3715
Perdew 1981 Correlation Functional 1.000 local
3716
Perdew 1986 Correlation Functional 1.000 non-local
3720
Grid used for XC integration: fine
3721
Radial quadrature: Mura-Knowles
3722
Angular quadrature: Lebedev.
3723
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3724
--- ---------- --------- --------- ---------
3728
Number of quadrature shells: 190
3729
Spatial weights used: Erf1
3731
Convergence Information
3732
-----------------------
3733
Convergence aids based upon iterative change in
3734
total energy or number of iterations.
3735
Levelshifting, if invoked, occurs when the
3736
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3737
DIIS, if invoked, will attempt to extrapolate
3738
using up to (NFOCK): 10 stored Fock matrices.
3740
Damping( 0%) Levelshifting(0.0) DIIS
3741
--------------- ------------------- ---------------
3742
dE on: start N/A start
3743
dE off: 2 iters N/A 30 iters
3746
Screening Tolerance Information
3747
-------------------------------
3748
Density screening/tol_rho: 1.00D-11
3749
AO Gaussian exp screening on grid/accAOfunc: 18
3750
CD Gaussian exp screening on grid/accCDfunc: 20
3751
XC Gaussian exp screening on grid/accXCfunc: 20
3752
Schwarz screening/accCoul: 1.00D-09
3755
Loading old vectors from job with title :
3757
TDDFT h2o BP86/aug-cc-pVTZ
3759
Time after variat. SCF: 103.2
3760
Time prior to 1st pass: 103.2
3762
Grid_pts file = ./h2o_raman_3.gridpts.0
3763
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3764
Max. records in memory = 12 Max. recs in file = 76146
3767
Memory utilization after 1st SCF pass:
3768
Heap Space remaining (MW): 12.96 12956257
3769
Stack Space remaining (MW): 13.11 13106484
3771
convergence iter energy DeltaE RMS-Dens Diis-err time
3772
---------------- ----- ----------------- --------- --------- --------- ------
3773
d= 0,ls=0.0,diis 1 -76.4660590342 -8.55D+01 8.74D-05 1.03D-04 103.8
3774
d= 0,ls=0.0,diis 2 -76.4660630776 -4.04D-06 3.95D-05 4.93D-05 104.4
3775
d= 0,ls=0.0,diis 3 -76.4660636789 -6.01D-07 1.99D-05 4.30D-05 105.0
3776
d= 0,ls=0.0,diis 4 -76.4660672312 -3.55D-06 1.07D-06 8.15D-08 105.6
3777
d= 0,ls=0.0,diis 5 -76.4660672386 -7.39D-09 1.42D-07 1.78D-09 106.2
3780
Total DFT energy = -76.466067238632
3781
One electron energy = -122.699712497645
3782
Coulomb energy = 46.514738415046
3783
Exchange-Corr. energy = -9.308565636068
3784
Nuclear repulsion energy = 9.027472480035
3786
Numeric. integr. density = 10.000000023249
3788
Total iterative time = 3.0s
3792
DFT Final Molecular Orbital Analysis
3793
------------------------------------
3795
Vector 1 Occ=2.000000D+00 E=-1.878236D+01
3796
MO Center= 1.5D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02
3797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3798
----- ------------ --------------- ----- ------------ ---------------
3801
Vector 2 Occ=2.000000D+00 E=-9.297150D-01
3802
MO Center= 1.4D-08, 4.5D-11, -8.3D-02, r^2= 5.0D-01
3803
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3804
----- ------------ --------------- ----- ------------ ---------------
3805
2 0.483050 1 O s 4 0.282633 1 O s
3807
Vector 3 Occ=2.000000D+00 E=-4.824867D-01
3808
MO Center= -1.9D-08, -2.8D-11, -9.7D-02, r^2= 7.9D-01
3809
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3810
----- ------------ --------------- ----- ------------ ---------------
3811
9 0.325655 1 O px 6 0.300689 1 O px
3812
48 0.224764 2 H s 71 -0.224764 3 H s
3814
Vector 4 Occ=2.000000D+00 E=-3.466572D-01
3815
MO Center= -3.3D-09, -3.8D-10, 1.8D-01, r^2= 7.6D-01
3816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3817
----- ------------ --------------- ----- ------------ ---------------
3818
11 0.359396 1 O pz 4 0.344066 1 O s
3819
8 0.319865 1 O pz 14 0.206641 1 O pz
3820
2 0.199838 1 O s 48 -0.175242 2 H s
3823
Vector 5 Occ=2.000000D+00 E=-2.692823D-01
3824
MO Center= 2.1D-09, -7.1D-11, 7.3D-02, r^2= 7.2D-01
3825
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3826
----- ------------ --------------- ----- ------------ ---------------
3827
10 0.428318 1 O py 7 0.365110 1 O py
3830
Vector 6 Occ=0.000000D+00 E=-3.282411D-02
3831
MO Center= -9.5D-08, 2.1D-09, -7.7D-01, r^2= 7.2D+00
3832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3833
----- ------------ --------------- ----- ------------ ---------------
3834
5 0.472480 1 O s 50 -0.459339 2 H s
3835
73 -0.459339 3 H s 4 0.363837 1 O s
3836
49 -0.352294 2 H s 72 -0.352294 3 H s
3837
14 -0.192354 1 O pz 2 0.151762 1 O s
3839
Vector 7 Occ=0.000000D+00 E= 1.486863D-02
3840
MO Center= 1.6D-07, 2.4D-10, -7.7D-01, r^2= 1.4D+01
3841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3842
----- ------------ --------------- ----- ------------ ---------------
3843
50 2.612785 2 H s 73 -2.612784 3 H s
3844
49 0.797644 2 H s 72 -0.797644 3 H s
3845
15 -0.641757 1 O px 12 -0.340145 1 O px
3846
48 0.158073 2 H s 71 -0.158073 3 H s
3848
Vector 8 Occ=0.000000D+00 E= 6.560367D-02
3849
MO Center= -3.7D-07, 2.7D-09, -7.6D-02, r^2= 1.4D+01
3850
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3851
----- ------------ --------------- ----- ------------ ---------------
3852
5 5.361109 1 O s 49 -2.105246 2 H s
3853
72 -2.105246 3 H s 4 1.356311 1 O s
3854
17 -1.120185 1 O pz 50 -1.024270 2 H s
3855
73 -1.024270 3 H s 57 0.687048 2 H px
3856
80 -0.687048 3 H px 59 -0.543301 2 H pz
3858
Vector 9 Occ=0.000000D+00 E= 9.425703D-02
3859
MO Center= -1.8D-08, -5.9D-09, 3.5D-01, r^2= 7.1D+00
3860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3861
----- ------------ --------------- ----- ------------ ---------------
3862
16 1.489326 1 O py 58 -0.305364 2 H py
3865
Vector 10 Occ=0.000000D+00 E= 9.868887D-02
3866
MO Center= -2.0D-06, 7.6D-09, 1.6D-01, r^2= 8.1D+00
3867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3868
----- ------------ --------------- ----- ------------ ---------------
3869
17 1.468496 1 O pz 49 0.602168 2 H s
3870
72 0.602160 3 H s 50 -0.352186 2 H s
3871
73 -0.352196 3 H s 59 -0.298160 2 H pz
3872
82 -0.298163 3 H pz 57 0.273787 2 H px
3873
80 -0.273790 3 H px 4 0.245488 1 O s
3875
Vector 11 Occ=0.000000D+00 E= 9.990159D-02
3876
MO Center= 2.3D-06, 1.8D-10, -8.2D-01, r^2= 1.1D+01
3877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3878
----- ------------ --------------- ----- ------------ ---------------
3879
50 2.881754 2 H s 73 -2.881753 3 H s
3880
49 2.074797 2 H s 72 -2.074798 3 H s
3881
15 -1.535126 1 O px 57 -0.916491 2 H px
3882
80 -0.916490 3 H px 59 0.901497 2 H pz
3883
82 -0.901496 3 H pz 12 -0.533037 1 O px
3885
Vector 12 Occ=0.000000D+00 E= 1.475832D-01
3886
MO Center= -4.0D-08, 1.7D-09, 6.4D-01, r^2= 8.8D+00
3887
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3888
----- ------------ --------------- ----- ------------ ---------------
3889
15 3.213223 1 O px 49 -2.851164 2 H s
3890
72 2.851164 3 H s 50 -2.161405 2 H s
3891
73 2.161405 3 H s 12 1.380977 1 O px
3892
48 -0.932200 2 H s 71 0.932200 3 H s
3895
Vector 13 Occ=0.000000D+00 E= 1.677140D-01
3896
MO Center= 4.2D-08, -1.6D-09, -1.8D-01, r^2= 6.3D+00
3897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3898
----- ------------ --------------- ----- ------------ ---------------
3899
5 3.441169 1 O s 49 -1.642382 2 H s
3900
72 -1.642382 3 H s 59 -0.988851 2 H pz
3901
82 -0.988851 3 H pz 57 -0.603966 2 H px
3902
80 0.603965 3 H px 17 0.459643 1 O pz
3903
4 0.436494 1 O s 30 -0.423487 1 O d 0
3905
Vector 14 Occ=0.000000D+00 E= 1.909067D-01
3906
MO Center= -5.0D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00
3907
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3908
----- ------------ --------------- ----- ------------ ---------------
3909
58 -1.575048 2 H py 81 1.575048 3 H py
3910
28 0.469429 1 O d -2 55 -0.227376 2 H py
3911
78 0.227376 3 H py 65 0.184073 2 H d -2
3912
88 0.184073 3 H d -2 66 -0.166287 2 H d -1
3913
89 0.166287 3 H d -1
3915
Vector 15 Occ=0.000000D+00 E= 2.136239D-01
3916
MO Center= 4.3D-08, -6.2D-09, -2.7D-01, r^2= 6.4D+00
3917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3918
----- ------------ --------------- ----- ------------ ---------------
3919
16 1.980112 1 O py 58 -1.716391 2 H py
3920
81 -1.716391 3 H py 13 1.474192 1 O py
3921
29 -0.393664 1 O d -1 55 -0.267900 2 H py
3922
78 -0.267900 3 H py 65 0.245788 2 H d -2
3923
88 -0.245788 3 H d -2
3925
Vector 16 Occ=0.000000D+00 E= 2.154101D-01
3926
MO Center= 2.1D-09, 1.5D-09, 2.4D-01, r^2= 6.8D+00
3927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3928
----- ------------ --------------- ----- ------------ ---------------
3929
5 7.595202 1 O s 49 -3.859559 2 H s
3930
72 -3.859559 3 H s 17 -2.512168 1 O pz
3931
14 -1.990548 1 O pz 4 1.466831 1 O s
3932
48 -1.067113 2 H s 71 -1.067113 3 H s
3933
59 0.622426 2 H pz 82 0.622426 3 H pz
3935
Vector 17 Occ=0.000000D+00 E= 3.077187D-01
3936
MO Center= -2.0D-07, -7.2D-11, -3.1D-01, r^2= 8.0D+00
3937
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3938
----- ------------ --------------- ----- ------------ ---------------
3939
57 3.998121 2 H px 80 3.998123 3 H px
3940
15 -3.406526 1 O px 49 -3.095192 2 H s
3941
72 3.095196 3 H s 59 1.753364 2 H pz
3942
82 -1.753363 3 H pz 12 -1.192378 1 O px
3943
50 0.824266 2 H s 73 -0.824265 3 H s
3945
Vector 18 Occ=0.000000D+00 E= 3.119028D-01
3946
MO Center= -2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00
3947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3948
----- ------------ --------------- ----- ------------ ---------------
3949
5 8.655829 1 O s 49 -4.839445 2 H s
3950
72 -4.839455 3 H s 4 4.120182 1 O s
3951
57 2.083480 2 H px 80 -2.083482 3 H px
3952
59 -1.787812 2 H pz 82 -1.787817 3 H pz
3953
50 -0.750660 2 H s 73 -0.750664 3 H s
3955
Vector 19 Occ=0.000000D+00 E= 3.237056D-01
3956
MO Center= 2.3D-06, 5.8D-10, -9.1D-01, r^2= 7.4D+00
3957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3958
----- ------------ --------------- ----- ------------ ---------------
3959
49 7.704376 2 H s 72 -7.704368 3 H s
3960
57 -2.976201 2 H px 80 -2.976198 3 H px
3961
59 2.150963 2 H pz 82 -2.150960 3 H pz
3962
50 2.005826 2 H s 73 -2.005824 3 H s
3963
15 -1.947015 1 O px 12 -1.650181 1 O px
3965
Vector 20 Occ=0.000000D+00 E= 4.553521D-01
3966
MO Center= -2.6D-09, 7.2D-10, 2.2D-01, r^2= 6.2D+00
3967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3968
----- ------------ --------------- ----- ------------ ---------------
3969
49 -9.636232 2 H s 72 9.636232 3 H s
3970
12 3.599100 1 O px 15 3.036050 1 O px
3971
57 2.463404 2 H px 80 2.463404 3 H px
3972
31 1.944850 1 O d 1 48 -1.887588 2 H s
3973
71 1.887588 3 H s 50 -1.499589 2 H s
3975
Vector 21 Occ=0.000000D+00 E= 4.946298D-01
3976
MO Center= -2.7D-08, 2.7D-11, -6.5D-01, r^2= 4.1D+00
3977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3978
----- ------------ --------------- ----- ------------ ---------------
3979
5 6.974112 1 O s 49 -4.449492 2 H s
3980
72 -4.449492 3 H s 4 1.558069 1 O s
3981
32 1.185848 1 O d 2 59 -1.129889 2 H pz
3982
82 -1.129889 3 H pz 17 -0.936582 1 O pz
3983
30 -0.900654 1 O d 0 14 0.873020 1 O pz
3985
Vector 22 Occ=0.000000D+00 E= 5.450087D-01
3986
MO Center= -7.9D-09, 6.3D-10, 2.9D-01, r^2= 4.2D+00
3987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3988
----- ------------ --------------- ----- ------------ ---------------
3989
5 3.178057 1 O s 49 -2.017077 2 H s
3990
72 -2.017078 3 H s 14 -1.957663 1 O pz
3991
17 -1.895047 1 O pz 30 1.610434 1 O d 0
3992
4 1.012696 1 O s 59 1.002180 2 H pz
3993
82 1.002179 3 H pz 57 0.620051 2 H px
3998
x = 0.00000000 y = 0.00000000 z = 0.10009566
4000
moments of inertia (a.u.)
4002
2.294928247064 0.000000000000 -0.000000111112
4003
0.000000000000 6.554085579859 0.000000000000
4004
-0.000000111112 0.000000000000 4.259157332795
4006
Multipole analysis of the density
4007
---------------------------------
4009
L x y z total alpha beta nuclear
4010
- - - - ----- ----- ---- -------
4011
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
4013
1 1 0 0 0.000000 0.000000 0.000000 0.000000
4014
1 0 1 0 0.000000 0.000000 0.000000 0.000000
4015
1 0 0 1 -0.711599 -0.357597 -0.357597 0.003596
4017
2 2 0 0 -3.360265 -3.793177 -3.793177 4.226088
4018
2 1 1 0 0.000000 0.000000 0.000000 0.000000
4019
2 1 0 1 0.000000 0.000000 0.000000 0.000000
4020
2 0 2 0 -5.854192 -2.927096 -2.927096 0.000000
4021
2 0 1 1 0.000000 0.000000 0.000000 0.000000
4022
2 0 0 2 -4.851744 -3.451499 -3.451499 2.051255
4024
Entering AOResponse driver routine
4027
--------------------------------------------------------------------------------
4033
Response module for NWChem and dynamic CPKS solver
4034
developed by J. Autschbach and coworkers, SUNY Buffalo
4035
The methodology used in this program is described in
4036
J. Chem. Phys. 123 (2005), 114103
4037
J. Chem. Phys. 122 (2005), 224115
4038
J. Chem. Phys. 122 (2005), 074105
4039
Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
4040
Please cite this work in publications based on results
4041
obtained with this code. Thank you!
4044
-----------------------------------------------
4045
Solving response equations for perturbing field
4046
-----------------------------------------------
4048
number of frequencies: 1
4049
frequency in a.u.: 0.8855900E-01
4050
Perturbing field: electric
4051
Using Dipole Length Gauge
4053
Applying DAMPING constant of 0.007000 a.u.
4055
Performing order 1 CPKS
4056
with frequency omega = 0.8855900E-01 a.u.
4059
NWChem Dynamic CPHF Module
4060
--------------------------
4071
SCF residual: 1.540600173448126E-006
4074
Iterative solution of linear equations
4075
No. of variables 1740
4082
iter nsub residual time
4083
---- ------ -------- ---------
4090
Electric Dipole Response Matrix (nonzero elements):
4093
1 12.6865 0.0000 -0.0176
4094
2 0.0000 11.5196 0.0000
4095
3 0.0042 0.0000 12.1056
4097
DFT Linear Response polarizability / au
4098
Frequency = 0.0885590 / au
4099
Wavelength = 514.4971488 / nm
4101
-----------------------------------------------
4102
X 12.6865025 0.0000000 -0.0175669
4103
Y 0.0000000 11.5196319 0.0000000
4104
Z 0.0041865 0.0000000 12.1056242
4105
-----------------------------------------------
4106
Eigenvalues = 12.6870333 11.5196319 12.1050935
4107
Isotropic = 12.1039195
4108
Anisotropic = 1.0110008
4109
-----------------------------------------------
4114
1 0.1458 0.0000 -0.0010
4115
2 0.0000 0.1888 0.0000
4116
3 0.0003 0.0000 0.1606
4118
average: 12.1039195439339 + I 0.165075678468403
4120
Magnetic Dipole Response Matrix (nonzero elements):
4121
Optical rotation tensor Beta
4124
1 0.0000 0.5438 0.0000
4125
2 0.7257 0.0000 -0.0004
4126
3 0.0000 0.0011 0.0000
4131
1 0.0000 0.0196 0.0000
4132
2 0.0539 0.0000 -0.0001
4133
3 0.0000 0.0001 0.0000
4134
average: 1.313786365527251E-011 + I 5.508303727918903E-012
4136
Exiting AOResponse driver routine
4137
NWChem Property Module
4138
----------------------
4141
TDDFT h2o BP86/aug-cc-pVTZ
4148
TDDFT h2o BP86/aug-cc-pVTZ
4151
Caching 1-el integrals
4155
SCF calculation type: DFT
4156
Wavefunction type: closed shell.
4158
No. of electrons : 10
4162
Spin multiplicity: 1
4163
Use of symmetry is: off; symmetry adaption is: off
4164
Maximum number of iterations: 30
4165
This is a Direct SCF calculation.
4166
AO basis - number of functions: 92
4167
number of shells: 32
4168
Convergence on energy requested: 1.00D-08
4169
Convergence on density requested: 1.00D-05
4170
Convergence on gradient requested: 5.00D-04
4174
Becke 1988 Exchange Functional 1.000
4175
Perdew 1981 Correlation Functional 1.000 local
4176
Perdew 1986 Correlation Functional 1.000 non-local
4180
Grid used for XC integration: fine
4181
Radial quadrature: Mura-Knowles
4182
Angular quadrature: Lebedev.
4183
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4184
--- ---------- --------- --------- ---------
4188
Number of quadrature shells: 190
4189
Spatial weights used: Erf1
4191
Convergence Information
4192
-----------------------
4193
Convergence aids based upon iterative change in
4194
total energy or number of iterations.
4195
Levelshifting, if invoked, occurs when the
4196
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4197
DIIS, if invoked, will attempt to extrapolate
4198
using up to (NFOCK): 10 stored Fock matrices.
4200
Damping( 0%) Levelshifting(0.0) DIIS
4201
--------------- ------------------- ---------------
4202
dE on: start N/A start
4203
dE off: 2 iters N/A 30 iters
4206
Screening Tolerance Information
4207
-------------------------------
4208
Density screening/tol_rho: 1.00D-11
4209
AO Gaussian exp screening on grid/accAOfunc: 18
4210
CD Gaussian exp screening on grid/accCDfunc: 20
4211
XC Gaussian exp screening on grid/accXCfunc: 20
4212
Schwarz screening/accCoul: 1.00D-09
4215
Loading old vectors from job with title :
4217
TDDFT h2o BP86/aug-cc-pVTZ
4219
Time after variat. SCF: 127.7
4220
Time prior to 1st pass: 127.7
4222
Grid_pts file = ./h2o_raman_3.gridpts.0
4223
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4224
Max. records in memory = 12 Max. recs in file = 76146
4227
Memory utilization after 1st SCF pass:
4228
Heap Space remaining (MW): 12.96 12956257
4229
Stack Space remaining (MW): 13.11 13106484
4231
convergence iter energy DeltaE RMS-Dens Diis-err time
4232
---------------- ----- ----------------- --------- --------- --------- ------
4233
d= 0,ls=0.0,diis 1 -76.4660352745 -8.56D+01 1.91D-04 3.88D-04 128.3
4234
d= 0,ls=0.0,diis 2 -76.4660536580 -1.84D-05 6.97D-05 1.52D-04 128.9
4235
d= 0,ls=0.0,diis 3 -76.4660545356 -8.78D-07 3.79D-05 1.44D-04 129.5
4236
d= 0,ls=0.0,diis 4 -76.4660663444 -1.18D-05 3.42D-06 9.69D-07 130.1
4237
d= 0,ls=0.0,diis 5 -76.4660664315 -8.71D-08 3.12D-07 8.15D-09 130.7
4238
d= 0,ls=0.0,diis 6 -76.4660664323 -8.02D-10 1.07D-08 6.11D-12 131.3
4241
Total DFT energy = -76.466066432302
4242
One electron energy = -122.825891138653
4243
Coulomb energy = 46.576999995126
4244
Exchange-Corr. energy = -9.315692439500
4245
Nuclear repulsion energy = 9.098517150725
4247
Numeric. integr. density = 9.999999987840
4249
Total iterative time = 3.6s
4253
DFT Final Molecular Orbital Analysis
4254
------------------------------------
4256
Vector 1 Occ=2.000000D+00 E=-1.878117D+01
4257
MO Center= -1.7D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02
4258
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4259
----- ------------ --------------- ----- ------------ ---------------
4262
Vector 2 Occ=2.000000D+00 E=-9.328116D-01
4263
MO Center= -1.5D-08, 4.6D-11, -8.5D-02, r^2= 5.0D-01
4264
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4265
----- ------------ --------------- ----- ------------ ---------------
4266
2 0.481996 1 O s 4 0.278712 1 O s
4268
Vector 3 Occ=2.000000D+00 E=-4.850320D-01
4269
MO Center= 1.9D-08, -2.8D-11, -9.6D-02, r^2= 7.8D-01
4270
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4271
----- ------------ --------------- ----- ------------ ---------------
4272
9 0.324585 1 O px 6 0.301349 1 O px
4273
48 0.227785 2 H s 71 -0.227785 3 H s
4275
Vector 4 Occ=2.000000D+00 E=-3.471111D-01
4276
MO Center= 2.5D-09, -3.8D-10, 1.8D-01, r^2= 7.5D-01
4277
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4278
----- ------------ --------------- ----- ------------ ---------------
4279
11 0.359461 1 O pz 4 0.346460 1 O s
4280
8 0.320269 1 O pz 14 0.205423 1 O pz
4281
2 0.200647 1 O s 48 -0.175627 2 H s
4284
Vector 5 Occ=2.000000D+00 E=-2.698670D-01
4285
MO Center= -2.5D-09, -6.5D-11, 7.2D-02, r^2= 7.2D-01
4286
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4287
----- ------------ --------------- ----- ------------ ---------------
4288
10 0.428130 1 O py 7 0.365006 1 O py
4291
Vector 6 Occ=0.000000D+00 E=-3.192599D-02
4292
MO Center= 1.0D-07, 2.2D-09, -7.7D-01, r^2= 7.3D+00
4293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4294
----- ------------ --------------- ----- ------------ ---------------
4295
5 0.490310 1 O s 50 -0.466520 2 H s
4296
73 -0.466520 3 H s 4 0.368620 1 O s
4297
49 -0.355547 2 H s 72 -0.355547 3 H s
4298
14 -0.191102 1 O pz 2 0.150132 1 O s
4300
Vector 7 Occ=0.000000D+00 E= 1.531706D-02
4301
MO Center= -1.7D-07, 2.4D-10, -7.6D-01, r^2= 1.5D+01
4302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4303
----- ------------ --------------- ----- ------------ ---------------
4304
50 -2.653376 2 H s 73 2.653376 3 H s
4305
49 -0.812445 2 H s 72 0.812445 3 H s
4306
15 0.649808 1 O px 12 0.343894 1 O px
4307
48 -0.159881 2 H s 71 0.159881 3 H s
4309
Vector 8 Occ=0.000000D+00 E= 6.632493D-02
4310
MO Center= 3.6D-07, 2.8D-09, -5.7D-02, r^2= 1.4D+01
4311
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4312
----- ------------ --------------- ----- ------------ ---------------
4313
5 5.420793 1 O s 49 -2.144488 2 H s
4314
72 -2.144487 3 H s 4 1.378721 1 O s
4315
17 -1.145413 1 O pz 50 -1.020153 2 H s
4316
73 -1.020153 3 H s 57 0.684764 2 H px
4317
80 -0.684764 3 H px 59 -0.541657 2 H pz
4319
Vector 9 Occ=0.000000D+00 E= 9.413586D-02
4320
MO Center= 2.2D-08, -5.4D-09, 3.5D-01, r^2= 7.1D+00
4321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4322
----- ------------ --------------- ----- ------------ ---------------
4323
16 1.498961 1 O py 58 -0.313581 2 H py
4326
Vector 10 Occ=0.000000D+00 E= 9.906081D-02
4327
MO Center= 1.0D-06, 6.9D-09, 1.6D-01, r^2= 8.2D+00
4328
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4329
----- ------------ --------------- ----- ------------ ---------------
4330
17 1.451837 1 O pz 49 0.531337 2 H s
4331
72 0.531341 3 H s 50 -0.371409 2 H s
4332
73 -0.371404 3 H s 5 0.357192 1 O s
4333
59 -0.323540 2 H pz 82 -0.323539 3 H pz
4334
4 0.294113 1 O s 57 0.293466 2 H px
4336
Vector 11 Occ=0.000000D+00 E= 1.017117D-01
4337
MO Center= -1.3D-06, 2.0D-10, -8.2D-01, r^2= 1.1D+01
4338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4339
----- ------------ --------------- ----- ------------ ---------------
4340
50 -2.928863 2 H s 73 2.928864 3 H s
4341
49 -2.181498 2 H s 72 2.181498 3 H s
4342
15 1.597393 1 O px 57 0.932761 2 H px
4343
80 0.932762 3 H px 59 -0.921501 2 H pz
4344
82 0.921501 3 H pz 12 0.564659 1 O px
4346
Vector 12 Occ=0.000000D+00 E= 1.479442D-01
4347
MO Center= 3.1D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00
4348
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4349
----- ------------ --------------- ----- ------------ ---------------
4350
15 3.198339 1 O px 49 -2.814055 2 H s
4351
72 2.814055 3 H s 50 -2.135815 2 H s
4352
73 2.135815 3 H s 12 1.398406 1 O px
4353
48 -0.948500 2 H s 71 0.948500 3 H s
4356
Vector 13 Occ=0.000000D+00 E= 1.683194D-01
4357
MO Center= -4.0D-08, -1.5D-09, -1.9D-01, r^2= 6.2D+00
4358
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4359
----- ------------ --------------- ----- ------------ ---------------
4360
5 3.435579 1 O s 49 -1.652053 2 H s
4361
72 -1.652052 3 H s 59 -0.986283 2 H pz
4362
82 -0.986283 3 H pz 57 -0.620130 2 H px
4363
80 0.620131 3 H px 17 0.456667 1 O pz
4364
4 0.448832 1 O s 30 -0.424578 1 O d 0
4366
Vector 14 Occ=0.000000D+00 E= 1.912512D-01
4367
MO Center= 4.8D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00
4368
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4369
----- ------------ --------------- ----- ------------ ---------------
4370
58 1.589710 2 H py 81 -1.589710 3 H py
4371
28 -0.474229 1 O d -2 55 0.233758 2 H py
4372
78 -0.233758 3 H py 65 -0.186303 2 H d -2
4373
88 -0.186303 3 H d -2 66 0.167836 2 H d -1
4374
89 -0.167836 3 H d -1
4376
Vector 15 Occ=0.000000D+00 E= 2.140946D-01
4377
MO Center= -4.5D-08, -5.4D-09, -2.7D-01, r^2= 6.4D+00
4378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4379
----- ------------ --------------- ----- ------------ ---------------
4380
16 1.988322 1 O py 58 -1.728166 2 H py
4381
81 -1.728166 3 H py 13 1.503687 1 O py
4382
29 -0.397258 1 O d -1 55 -0.275962 2 H py
4383
78 -0.275963 3 H py 65 0.248222 2 H d -2
4384
88 -0.248222 3 H d -2
4386
Vector 16 Occ=0.000000D+00 E= 2.160274D-01
4387
MO Center= -8.9D-09, 7.7D-10, 2.3D-01, r^2= 6.8D+00
4388
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4389
----- ------------ --------------- ----- ------------ ---------------
4390
5 7.564013 1 O s 49 -3.847395 2 H s
4391
72 -3.847396 3 H s 17 -2.514740 1 O pz
4392
14 -2.014303 1 O pz 4 1.481419 1 O s
4393
48 -1.089669 2 H s 71 -1.089669 3 H s
4394
59 0.646125 2 H pz 82 0.646125 3 H pz
4396
Vector 17 Occ=0.000000D+00 E= 3.082837D-01
4397
MO Center= 1.6D-07, -6.9D-11, -3.1D-01, r^2= 8.0D+00
4398
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4399
----- ------------ --------------- ----- ------------ ---------------
4400
57 4.062859 2 H px 80 4.062858 3 H px
4401
15 -3.436123 1 O px 49 -3.223226 2 H s
4402
72 3.223223 3 H s 59 1.774024 2 H pz
4403
82 -1.774026 3 H pz 12 -1.204967 1 O px
4404
50 0.847849 2 H s 73 -0.847850 3 H s
4406
Vector 18 Occ=0.000000D+00 E= 3.136665D-01
4407
MO Center= 2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00
4408
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4409
----- ------------ --------------- ----- ------------ ---------------
4410
5 8.783157 1 O s 49 -4.927783 2 H s
4411
72 -4.927773 3 H s 4 4.156118 1 O s
4412
57 2.089325 2 H px 80 -2.089323 3 H px
4413
59 -1.794476 2 H pz 82 -1.794471 3 H pz
4414
50 -0.753514 2 H s 73 -0.753510 3 H s
4416
Vector 19 Occ=0.000000D+00 E= 3.259142D-01
4417
MO Center= -2.3D-06, 5.8D-10, -9.0D-01, r^2= 7.4D+00
4418
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4419
----- ------------ --------------- ----- ------------ ---------------
4420
49 -7.929873 2 H s 72 7.929881 3 H s
4421
57 3.033032 2 H px 80 3.033035 3 H px
4422
59 -2.164834 2 H pz 82 2.164837 3 H pz
4423
50 -2.024267 2 H s 73 2.024268 3 H s
4424
15 1.968237 1 O px 12 1.666110 1 O px
4426
Vector 20 Occ=0.000000D+00 E= 4.551469D-01
4427
MO Center= 9.5D-09, 7.1D-10, 2.3D-01, r^2= 6.2D+00
4428
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4429
----- ------------ --------------- ----- ------------ ---------------
4430
49 9.704769 2 H s 72 -9.704769 3 H s
4431
12 -3.657291 1 O px 15 -3.025144 1 O px
4432
57 -2.459435 2 H px 80 -2.459434 3 H px
4433
31 -1.977066 1 O d 1 48 1.955303 2 H s
4434
71 -1.955303 3 H s 50 1.499477 2 H s
4436
Vector 21 Occ=0.000000D+00 E= 4.954442D-01
4437
MO Center= 2.3D-08, 3.0D-11, -6.4D-01, r^2= 4.1D+00
4438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4439
----- ------------ --------------- ----- ------------ ---------------
4440
5 6.917532 1 O s 49 -4.407506 2 H s
4441
72 -4.407506 3 H s 4 1.589217 1 O s
4442
32 1.204386 1 O d 2 59 -1.112248 2 H pz
4443
82 -1.112248 3 H pz 17 -0.923616 1 O pz
4444
30 -0.896764 1 O d 0 14 0.862375 1 O pz
4446
Vector 22 Occ=0.000000D+00 E= 5.451385D-01
4447
MO Center= 1.1D-08, 6.4D-10, 2.9D-01, r^2= 4.2D+00
4448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4449
----- ------------ --------------- ----- ------------ ---------------
4450
5 3.088843 1 O s 14 -1.952695 1 O pz
4451
49 -1.957809 2 H s 72 -1.957808 3 H s
4452
17 -1.886780 1 O pz 30 1.609057 1 O d 0
4453
59 1.021875 2 H pz 82 1.021875 3 H pz
4454
4 0.961423 1 O s 57 0.601513 2 H px
4459
x = 0.00000000 y = 0.00000000 z = 0.10009566
4461
moments of inertia (a.u.)
4463
2.259902844564 0.000000000000 0.000000111900
4464
0.000000000000 6.452092099149 0.000000000000
4465
0.000000111900 0.000000000000 4.192189254585
4467
Multipole analysis of the density
4468
---------------------------------
4470
L x y z total alpha beta nuclear
4471
- - - - ----- ----- ---- -------
4472
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
4474
1 1 0 0 0.000000 0.000000 0.000000 0.000000
4475
1 0 1 0 0.000000 0.000000 0.000000 0.000000
4476
1 0 0 1 -0.710774 -0.361005 -0.361005 0.011236
4478
2 2 0 0 -3.370678 -3.765159 -3.765159 4.159640
4479
2 1 1 0 0.000000 0.000000 0.000000 0.000000
4480
2 1 0 1 0.000000 0.000000 0.000000 0.000000
4481
2 0 2 0 -5.840782 -2.920391 -2.920391 0.000000
4482
2 0 1 1 0.000000 0.000000 0.000000 0.000000
4483
2 0 0 2 -4.848494 -3.434227 -3.434227 2.019960
4485
Entering AOResponse driver routine
4488
--------------------------------------------------------------------------------
4494
Response module for NWChem and dynamic CPKS solver
4495
developed by J. Autschbach and coworkers, SUNY Buffalo
4496
The methodology used in this program is described in
4497
J. Chem. Phys. 123 (2005), 114103
4498
J. Chem. Phys. 122 (2005), 224115
4499
J. Chem. Phys. 122 (2005), 074105
4500
Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
4501
Please cite this work in publications based on results
4502
obtained with this code. Thank you!
4505
-----------------------------------------------
4506
Solving response equations for perturbing field
4507
-----------------------------------------------
4509
number of frequencies: 1
4510
frequency in a.u.: 0.8855900E-01
4511
Perturbing field: electric
4512
Using Dipole Length Gauge
4514
Applying DAMPING constant of 0.007000 a.u.
4516
Performing order 1 CPKS
4517
with frequency omega = 0.8855900E-01 a.u.
4520
NWChem Dynamic CPHF Module
4521
--------------------------
4532
SCF residual: 1.848827859601075E-007
4535
Iterative solution of linear equations
4536
No. of variables 1740
4543
iter nsub residual time
4544
---- ------ -------- ---------
4551
Electric Dipole Response Matrix (nonzero elements):
4554
1 12.4798 0.0000 -0.0173
4555
2 0.0000 11.4655 0.0000
4556
3 0.0045 0.0000 11.9654
4558
DFT Linear Response polarizability / au
4559
Frequency = 0.0885590 / au
4560
Wavelength = 514.4971488 / nm
4562
-----------------------------------------------
4563
X 12.4797673 0.0000000 -0.0172987
4564
Y 0.0000000 11.4655384 0.0000000
4565
Z 0.0044549 0.0000000 11.9653502
4566
-----------------------------------------------
4567
Eigenvalues = 12.4803484 11.4655384 11.9647692
4568
Isotropic = 11.9702186
4569
Anisotropic = 0.8788893
4570
-----------------------------------------------
4575
1 0.1422 0.0000 -0.0010
4576
2 0.0000 0.1875 0.0000
4577
3 0.0003 0.0000 0.1578
4579
average: 11.9702186387326 + I 0.162528838572243
4581
Magnetic Dipole Response Matrix (nonzero elements):
4582
Optical rotation tensor Beta
4585
1 0.0000 0.5415 0.0000
4586
2 0.6545 0.0000 -0.0004
4587
3 0.0000 0.0011 0.0000
4592
1 0.0000 0.0192 0.0000
4593
2 0.0489 0.0000 0.0000
4594
3 0.0000 0.0001 0.0000
4595
average: 1.196147840677247E-011 + I 5.281564047512552E-012
4597
Exiting AOResponse driver routine
4598
Stepsize : 1.022109685841405E-002
4600
3680.21 REAL 174.031026
4603
3680.21 IMAGINARY 0.060036
4606
3680.21 TOTAL 174.091063
4608
NWChem Property Module
4609
----------------------
4612
TDDFT h2o BP86/aug-cc-pVTZ
4619
TDDFT h2o BP86/aug-cc-pVTZ
4622
Caching 1-el integrals
4626
SCF calculation type: DFT
4627
Wavefunction type: closed shell.
4629
No. of electrons : 10
4633
Spin multiplicity: 1
4634
Use of symmetry is: off; symmetry adaption is: off
4635
Maximum number of iterations: 30
4636
This is a Direct SCF calculation.
4637
AO basis - number of functions: 92
4638
number of shells: 32
4639
Convergence on energy requested: 1.00D-08
4640
Convergence on density requested: 1.00D-05
4641
Convergence on gradient requested: 5.00D-04
4645
Becke 1988 Exchange Functional 1.000
4646
Perdew 1981 Correlation Functional 1.000 local
4647
Perdew 1986 Correlation Functional 1.000 non-local
4651
Grid used for XC integration: fine
4652
Radial quadrature: Mura-Knowles
4653
Angular quadrature: Lebedev.
4654
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4655
--- ---------- --------- --------- ---------
4659
Number of quadrature shells: 190
4660
Spatial weights used: Erf1
4662
Convergence Information
4663
-----------------------
4664
Convergence aids based upon iterative change in
4665
total energy or number of iterations.
4666
Levelshifting, if invoked, occurs when the
4667
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4668
DIIS, if invoked, will attempt to extrapolate
4669
using up to (NFOCK): 10 stored Fock matrices.
4671
Damping( 0%) Levelshifting(0.0) DIIS
4672
--------------- ------------------- ---------------
4673
dE on: start N/A start
4674
dE off: 2 iters N/A 30 iters
4677
Screening Tolerance Information
4678
-------------------------------
4679
Density screening/tol_rho: 1.00D-11
4680
AO Gaussian exp screening on grid/accAOfunc: 18
4681
CD Gaussian exp screening on grid/accCDfunc: 20
4682
XC Gaussian exp screening on grid/accXCfunc: 20
4683
Schwarz screening/accCoul: 1.00D-09
4686
Loading old vectors from job with title :
4688
TDDFT h2o BP86/aug-cc-pVTZ
4690
Time after variat. SCF: 152.8
4691
Time prior to 1st pass: 152.8
4693
Grid_pts file = ./h2o_raman_3.gridpts.0
4694
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4695
Max. records in memory = 12 Max. recs in file = 76146
4698
Memory utilization after 1st SCF pass:
4699
Heap Space remaining (MW): 12.96 12956257
4700
Stack Space remaining (MW): 13.11 13106484
4702
convergence iter energy DeltaE RMS-Dens Diis-err time
4703
---------------- ----- ----------------- --------- --------- --------- ------
4704
d= 0,ls=0.0,diis 1 -76.4660494347 -8.55D+01 1.38D-04 2.00D-04 153.4
4705
d= 0,ls=0.0,diis 2 -76.4660616355 -1.22D-05 4.09D-05 4.35D-05 154.0
4706
d= 0,ls=0.0,diis 3 -76.4660608151 8.20D-07 2.40D-05 5.41D-05 154.6
4707
d= 0,ls=0.0,diis 4 -76.4660652308 -4.42D-06 4.04D-06 1.05D-06 155.2
4708
d= 0,ls=0.0,diis 5 -76.4660653284 -9.76D-08 4.45D-07 9.05D-09 155.8
4709
d= 0,ls=0.0,diis 6 -76.4660653294 -9.98D-10 6.07D-08 2.78D-10 156.4
4712
Total DFT energy = -76.466065329398
4713
One electron energy = -122.762769233853
4714
Coulomb energy = 46.545837212536
4715
Exchange-Corr. energy = -9.312125551300
4716
Nuclear repulsion energy = 9.062992243218
4718
Numeric. integr. density = 10.000000004440
4720
Total iterative time = 3.6s
4724
DFT Final Molecular Orbital Analysis
4725
------------------------------------
4727
Vector 1 Occ=2.000000D+00 E=-1.878176D+01
4728
MO Center= -3.6D-04, -2.6D-17, 1.2D-01, r^2= 1.5D-02
4729
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4730
----- ------------ --------------- ----- ------------ ---------------
4733
Vector 2 Occ=2.000000D+00 E=-9.312679D-01
4734
MO Center= -3.1D-03, -3.0D-15, -8.4D-02, r^2= 5.0D-01
4735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4736
----- ------------ --------------- ----- ------------ ---------------
4737
2 0.482516 1 O s 4 0.280645 1 O s
4739
Vector 3 Occ=2.000000D+00 E=-4.837544D-01
4740
MO Center= 4.2D-03, 2.2D-15, -9.6D-02, r^2= 7.8D-01
4741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4742
----- ------------ --------------- ----- ------------ ---------------
4743
9 0.325125 1 O px 6 0.301016 1 O px
4744
71 -0.227636 3 H s 48 0.224884 2 H s
4746
Vector 4 Occ=2.000000D+00 E=-3.468832D-01
4747
MO Center= 6.4D-04, -1.5D-14, 1.8D-01, r^2= 7.5D-01
4748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4749
----- ------------ --------------- ----- ------------ ---------------
4750
11 0.359427 1 O pz 4 0.345274 1 O s
4751
8 0.320067 1 O pz 14 0.206029 1 O pz
4752
2 0.200243 1 O s 48 -0.175069 2 H s
4755
Vector 5 Occ=2.000000D+00 E=-2.695741D-01
4756
MO Center= -5.1D-04, 9.5D-15, 7.3D-02, r^2= 7.2D-01
4757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4758
----- ------------ --------------- ----- ------------ ---------------
4759
10 0.428224 1 O py 7 0.365058 1 O py
4762
Vector 6 Occ=0.000000D+00 E=-3.237868D-02
4763
MO Center= 2.2D-02, -2.4D-14, -7.7D-01, r^2= 7.3D+00
4764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4765
----- ------------ --------------- ----- ------------ ---------------
4766
5 0.481225 1 O s 50 -0.470821 2 H s
4767
73 -0.454915 3 H s 4 0.366168 1 O s
4768
49 -0.356203 2 H s 72 -0.351537 3 H s
4769
14 -0.191714 1 O pz 2 0.150950 1 O s
4771
Vector 7 Occ=0.000000D+00 E= 1.509528D-02
4772
MO Center= -3.1D-02, 9.0D-14, -7.7D-01, r^2= 1.5D+01
4773
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4774
----- ------------ --------------- ----- ------------ ---------------
4775
73 2.641516 3 H s 50 -2.624495 2 H s
4776
72 0.813631 3 H s 49 -0.796412 2 H s
4777
15 0.645763 1 O px 12 0.341999 1 O px
4778
71 0.160679 3 H s 48 -0.157262 2 H s
4780
Vector 8 Occ=0.000000D+00 E= 6.595381D-02
4781
MO Center= 6.7D-02, -1.0D-13, -6.7D-02, r^2= 1.4D+01
4782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4783
----- ------------ --------------- ----- ------------ ---------------
4784
5 5.389549 1 O s 49 -2.131265 2 H s
4785
72 -2.116936 3 H s 4 1.367328 1 O s
4786
17 -1.132181 1 O pz 50 -1.072448 2 H s
4787
73 -0.971856 3 H s 57 0.696342 2 H px
4788
80 -0.675390 3 H px 59 -0.554273 2 H pz
4790
Vector 9 Occ=0.000000D+00 E= 9.419621D-02
4791
MO Center= 4.3D-03, 1.6D-13, 3.5D-01, r^2= 7.1D+00
4792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4793
----- ------------ --------------- ----- ------------ ---------------
4794
16 1.494148 1 O py 81 -0.314656 3 H py
4797
Vector 10 Occ=0.000000D+00 E= 9.877945D-02
4798
MO Center= 2.3D-01, -3.9D-13, 1.2D-01, r^2= 8.3D+00
4799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4800
----- ------------ --------------- ----- ------------ ---------------
4801
17 1.432846 1 O pz 72 0.995204 3 H s
4802
50 -0.951918 2 H s 59 -0.483048 2 H pz
4803
57 0.461263 2 H px 15 0.319580 1 O px
4804
4 0.253737 1 O s 73 0.253986 3 H s
4805
5 0.236774 1 O s 14 -0.221702 1 O pz
4807
Vector 11 Occ=0.000000D+00 E= 1.009127D-01
4808
MO Center= -2.9D-01, 5.7D-14, -7.8D-01, r^2= 1.1D+01
4809
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4810
----- ------------ --------------- ----- ------------ ---------------
4811
73 2.938221 3 H s 50 -2.744448 2 H s
4812
49 -2.133492 2 H s 72 2.036688 3 H s
4813
15 1.532943 1 O px 80 0.980172 3 H px
4814
82 0.974367 3 H pz 57 0.830662 2 H px
4815
59 -0.811510 2 H pz 12 0.537905 1 O px
4817
Vector 12 Occ=0.000000D+00 E= 1.477604D-01
4818
MO Center= 1.0D-02, -1.1D-13, 6.4D-01, r^2= 8.7D+00
4819
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4820
----- ------------ --------------- ----- ------------ ---------------
4821
15 3.206024 1 O px 49 -2.863025 2 H s
4822
72 2.802935 3 H s 50 -2.155694 2 H s
4823
73 2.142271 3 H s 12 1.389647 1 O px
4824
48 -0.939937 2 H s 71 0.940655 3 H s
4827
Vector 13 Occ=0.000000D+00 E= 1.680166D-01
4828
MO Center= 1.9D-03, 1.6D-13, -1.8D-01, r^2= 6.2D+00
4829
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4830
----- ------------ --------------- ----- ------------ ---------------
4831
5 3.437602 1 O s 49 -1.646870 2 H s
4832
72 -1.646849 3 H s 59 -0.995789 2 H pz
4833
82 -0.979315 3 H pz 80 0.619077 3 H px
4834
57 -0.605104 2 H px 17 0.458309 1 O pz
4835
4 0.442455 1 O s 30 -0.424054 1 O d 0
4837
Vector 14 Occ=0.000000D+00 E= 1.910774D-01
4838
MO Center= 1.2D-02, -2.6D-14, -5.0D-01, r^2= 5.9D+00
4839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4840
----- ------------ --------------- ----- ------------ ---------------
4841
58 1.595641 2 H py 81 -1.568719 3 H py
4842
28 -0.471762 1 O d -2 55 0.230477 2 H py
4843
78 -0.230524 3 H py 65 -0.187091 2 H d -2
4844
88 -0.183219 3 H d -2 66 0.167611 2 H d -1
4845
89 -0.166468 3 H d -1
4847
Vector 15 Occ=0.000000D+00 E= 2.138609D-01
4848
MO Center= -1.1D-02, 5.9D-13, -2.7D-01, r^2= 6.4D+00
4849
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4850
----- ------------ --------------- ----- ------------ ---------------
4851
16 1.984149 1 O py 81 -1.747648 3 H py
4852
58 -1.696852 2 H py 13 1.489020 1 O py
4853
29 -0.395459 1 O d -1 78 -0.278853 3 H py
4854
55 -0.265064 2 H py 88 -0.250696 3 H d -2
4855
65 0.243309 2 H d -2
4857
Vector 16 Occ=0.000000D+00 E= 2.157199D-01
4858
MO Center= -2.3D-03, -3.3D-13, 2.3D-01, r^2= 6.8D+00
4859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4860
----- ------------ --------------- ----- ------------ ---------------
4861
5 7.579667 1 O s 72 -3.865783 3 H s
4862
49 -3.841316 2 H s 17 -2.513410 1 O pz
4863
14 -2.002500 1 O pz 4 1.474339 1 O s
4864
71 -1.103911 3 H s 48 -1.053110 2 H s
4865
82 0.644671 3 H pz 59 0.623855 2 H pz
4867
Vector 17 Occ=0.000000D+00 E= 3.079962D-01
4868
MO Center= 1.2D-02, 3.4D-14, -3.1D-01, r^2= 8.0D+00
4869
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4870
----- ------------ --------------- ----- ------------ ---------------
4871
57 4.096837 2 H px 80 3.971761 3 H px
4872
15 -3.415075 1 O px 49 -3.345978 2 H s
4873
72 2.998685 3 H s 82 -1.833991 3 H pz
4874
59 1.681982 2 H pz 12 -1.194089 1 O px
4875
73 -0.858070 3 H s 50 0.803987 2 H s
4877
Vector 18 Occ=0.000000D+00 E= 3.126891D-01
4878
MO Center= 2.6D-01, 3.1D-15, -8.2D-01, r^2= 7.9D+00
4879
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4880
----- ------------ --------------- ----- ------------ ---------------
4881
5 8.669144 1 O s 49 -5.394235 2 H s
4882
72 -4.314792 3 H s 4 4.115097 1 O s
4883
57 2.197743 2 H px 59 -2.031853 2 H pz
4884
80 -1.955615 3 H px 82 -1.531851 3 H pz
4885
50 -0.957026 2 H s 73 -0.539514 3 H s
4887
Vector 19 Occ=0.000000D+00 E= 3.249113D-01
4888
MO Center= -2.7D-01, 2.1D-15, -9.0D-01, r^2= 7.3D+00
4889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4890
----- ------------ --------------- ----- ------------ ---------------
4891
72 8.302074 3 H s 49 -7.282222 2 H s
4892
80 3.188676 3 H px 57 2.804418 2 H px
4893
82 2.314665 3 H pz 73 2.077064 3 H s
4894
59 -1.981323 2 H pz 15 1.947210 1 O px
4895
50 -1.935335 2 H s 12 1.649465 1 O px
4897
Vector 20 Occ=0.000000D+00 E= 4.552491D-01
4898
MO Center= 5.1D-03, -3.9D-14, 2.2D-01, r^2= 6.2D+00
4899
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4900
----- ------------ --------------- ----- ------------ ---------------
4901
49 9.702745 2 H s 72 -9.637402 3 H s
4902
12 -3.627990 1 O px 15 -3.030618 1 O px
4903
57 -2.478905 2 H px 80 -2.443793 3 H px
4904
31 -1.960837 1 O d 1 71 -1.942526 3 H s
4905
48 1.899948 2 H s 50 1.501568 2 H s
4907
Vector 21 Occ=0.000000D+00 E= 4.950400D-01
4908
MO Center= 3.4D-03, -1.5D-15, -6.4D-01, r^2= 4.1D+00
4909
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4910
----- ------------ --------------- ----- ------------ ---------------
4911
5 6.945142 1 O s 49 -4.447359 2 H s
4912
72 -4.408747 3 H s 4 1.573023 1 O s
4913
32 1.195122 1 O d 2 59 -1.131741 2 H pz
4914
82 -1.110318 3 H pz 17 -0.929974 1 O pz
4915
30 -0.898788 1 O d 0 14 0.867968 1 O pz
4917
Vector 22 Occ=0.000000D+00 E= 5.450733D-01
4918
MO Center= 1.9D-03, -3.4D-15, 2.9D-01, r^2= 4.2D+00
4919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4920
----- ------------ --------------- ----- ------------ ---------------
4921
5 3.133752 1 O s 49 -1.992292 2 H s
4922
72 -1.982968 3 H s 14 -1.955454 1 O pz
4923
17 -1.890957 1 O pz 30 1.609761 1 O d 0
4924
82 1.019640 3 H pz 59 1.004467 2 H pz
4925
4 0.987603 1 O s 57 0.616660 2 H px
4930
x = 0.00000000 y = 0.00000000 z = 0.10009566
4932
moments of inertia (a.u.)
4934
2.277416965698 0.000000000000 0.024329657406
4935
0.000000000000 6.503089072844 0.000000000000
4936
0.024329657406 0.000000000000 4.225672107147
4938
Multipole analysis of the density
4939
---------------------------------
4941
L x y z total alpha beta nuclear
4942
- - - - ----- ----- ---- -------
4943
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
4945
1 1 0 0 0.002230 -0.001538 -0.001538 0.005307
4946
1 0 1 0 0.000000 0.000000 0.000000 0.000000
4947
1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416
4949
2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859
4950
2 1 1 0 0.000000 0.000000 0.000000 0.000000
4951
2 1 0 1 -0.007358 0.007791 0.007791 -0.022940
4952
2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000
4953
2 0 1 1 0.000000 0.000000 0.000000 0.000000
4954
2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611
4956
Entering AOResponse driver routine
4959
--------------------------------------------------------------------------------
4965
Response module for NWChem and dynamic CPKS solver
4966
developed by J. Autschbach and coworkers, SUNY Buffalo
4967
The methodology used in this program is described in
4968
J. Chem. Phys. 123 (2005), 114103
4969
J. Chem. Phys. 122 (2005), 224115
4970
J. Chem. Phys. 122 (2005), 074105
4971
Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
4972
Please cite this work in publications based on results
4973
obtained with this code. Thank you!
4976
-----------------------------------------------
4977
Solving response equations for perturbing field
4978
-----------------------------------------------
4980
number of frequencies: 1
4981
frequency in a.u.: 0.8855900E-01
4982
Perturbing field: electric
4983
Using Dipole Length Gauge
4985
Applying DAMPING constant of 0.007000 a.u.
4987
Performing order 1 CPKS
4988
with frequency omega = 0.8855900E-01 a.u.
4991
NWChem Dynamic CPHF Module
4992
--------------------------
5003
SCF residual: 9.594868902959814E-007
5006
Iterative solution of linear equations
5007
No. of variables 1740
5014
iter nsub residual time
5015
---- ------ -------- ---------
5022
Electric Dipole Response Matrix (nonzero elements):
5025
1 12.5828 0.0000 -0.0725
5026
2 0.0000 11.4925 0.0000
5027
3 -0.0554 0.0000 12.0354
5029
DFT Linear Response polarizability / au
5030
Frequency = 0.0885590 / au
5031
Wavelength = 514.4971488 / nm
5033
-----------------------------------------------
5034
X 12.5828030 0.0000000 -0.0724820
5035
Y 0.0000000 11.4924736 0.0000000
5036
Z -0.0553807 0.0000000 12.0353991
5037
-----------------------------------------------
5038
Eigenvalues = 12.5922378 11.4924736 12.0259643
5039
Isotropic = 12.0368919
5040
Anisotropic = 0.9525647
5041
-----------------------------------------------
5046
1 0.1440 0.0000 -0.0021
5047
2 0.0000 0.1882 0.0000
5048
3 -0.0009 0.0000 0.1592
5050
average: 12.0368918851932 + I 0.163793562153712
5052
Magnetic Dipole Response Matrix (nonzero elements):
5053
Optical rotation tensor Beta
5056
1 0.0000 0.5429 0.0000
5057
2 0.6899 0.0000 0.0379
5058
3 0.0000 -0.0359 0.0000
5063
1 0.0000 0.0194 0.0000
5064
2 0.0514 0.0000 0.0025
5065
3 0.0000 -0.0016 0.0000
5066
average: -1.115692486850810E-013 + I -2.035909122861904E-013
5068
Exiting AOResponse driver routine
5069
NWChem Property Module
5070
----------------------
5073
TDDFT h2o BP86/aug-cc-pVTZ
5080
TDDFT h2o BP86/aug-cc-pVTZ
5083
Caching 1-el integrals
5087
SCF calculation type: DFT
5088
Wavefunction type: closed shell.
5090
No. of electrons : 10
5094
Spin multiplicity: 1
5095
Use of symmetry is: off; symmetry adaption is: off
5096
Maximum number of iterations: 30
5097
This is a Direct SCF calculation.
5098
AO basis - number of functions: 92
5099
number of shells: 32
5100
Convergence on energy requested: 1.00D-08
5101
Convergence on density requested: 1.00D-05
5102
Convergence on gradient requested: 5.00D-04
5106
Becke 1988 Exchange Functional 1.000
5107
Perdew 1981 Correlation Functional 1.000 local
5108
Perdew 1986 Correlation Functional 1.000 non-local
5112
Grid used for XC integration: fine
5113
Radial quadrature: Mura-Knowles
5114
Angular quadrature: Lebedev.
5115
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5116
--- ---------- --------- --------- ---------
5120
Number of quadrature shells: 190
5121
Spatial weights used: Erf1
5123
Convergence Information
5124
-----------------------
5125
Convergence aids based upon iterative change in
5126
total energy or number of iterations.
5127
Levelshifting, if invoked, occurs when the
5128
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5129
DIIS, if invoked, will attempt to extrapolate
5130
using up to (NFOCK): 10 stored Fock matrices.
5132
Damping( 0%) Levelshifting(0.0) DIIS
5133
--------------- ------------------- ---------------
5134
dE on: start N/A start
5135
dE off: 2 iters N/A 30 iters
5138
Screening Tolerance Information
5139
-------------------------------
5140
Density screening/tol_rho: 1.00D-11
5141
AO Gaussian exp screening on grid/accAOfunc: 18
5142
CD Gaussian exp screening on grid/accCDfunc: 20
5143
XC Gaussian exp screening on grid/accXCfunc: 20
5144
Schwarz screening/accCoul: 1.00D-09
5147
Loading old vectors from job with title :
5149
TDDFT h2o BP86/aug-cc-pVTZ
5151
Time after variat. SCF: 177.9
5152
Time prior to 1st pass: 177.9
5154
Grid_pts file = ./h2o_raman_3.gridpts.0
5155
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5156
Max. records in memory = 12 Max. recs in file = 76146
5159
Memory utilization after 1st SCF pass:
5160
Heap Space remaining (MW): 12.96 12956257
5161
Stack Space remaining (MW): 13.11 13106484
5163
convergence iter energy DeltaE RMS-Dens Diis-err time
5164
---------------- ----- ----------------- --------- --------- --------- ------
5165
d= 0,ls=0.0,diis 1 -76.4660331410 -8.55D+01 1.99D-04 4.02D-04 178.5
5166
d= 0,ls=0.0,diis 2 -76.4660623426 -2.92D-05 3.36D-05 3.11D-05 179.1
5167
d= 0,ls=0.0,diis 3 -76.4660647504 -2.41D-06 1.15D-05 5.71D-06 179.7
5168
d= 0,ls=0.0,diis 4 -76.4660653115 -5.61D-07 2.32D-06 2.02D-07 180.3
5169
d= 0,ls=0.0,diis 5 -76.4660653193 -7.76D-09 1.05D-06 1.20D-07 180.9
5172
Total DFT energy = -76.466065319303
5173
One electron energy = -122.762035195743
5174
Coulomb energy = 46.545003104129
5175
Exchange-Corr. energy = -9.312025794891
5176
Nuclear repulsion energy = 9.062992567201
5178
Numeric. integr. density = 10.000000004463
5180
Total iterative time = 3.0s
5184
DFT Final Molecular Orbital Analysis
5185
------------------------------------
5187
Vector 1 Occ=2.000000D+00 E=-1.878176D+01
5188
MO Center= 3.6D-04, 4.1D-19, 1.2D-01, r^2= 1.5D-02
5189
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5190
----- ------------ --------------- ----- ------------ ---------------
5193
Vector 2 Occ=2.000000D+00 E=-9.312680D-01
5194
MO Center= 3.1D-03, -4.2D-16, -8.4D-02, r^2= 5.0D-01
5195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5196
----- ------------ --------------- ----- ------------ ---------------
5197
2 0.482516 1 O s 4 0.280645 1 O s
5199
Vector 3 Occ=2.000000D+00 E=-4.837546D-01
5200
MO Center= -4.2D-03, 2.6D-16, -9.6D-02, r^2= 7.8D-01
5201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5202
----- ------------ --------------- ----- ------------ ---------------
5203
9 0.325125 1 O px 6 0.301016 1 O px
5204
48 0.227635 2 H s 71 -0.224884 3 H s
5206
Vector 4 Occ=2.000000D+00 E=-3.468833D-01
5207
MO Center= -6.4D-04, 8.3D-16, 1.8D-01, r^2= 7.5D-01
5208
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5209
----- ------------ --------------- ----- ------------ ---------------
5210
11 0.359427 1 O pz 4 0.345274 1 O s
5211
8 0.320067 1 O pz 14 0.206029 1 O pz
5212
2 0.200243 1 O s 48 -0.175809 2 H s
5215
Vector 5 Occ=2.000000D+00 E=-2.695742D-01
5216
MO Center= 5.1D-04, -6.2D-16, 7.3D-02, r^2= 7.2D-01
5217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5218
----- ------------ --------------- ----- ------------ ---------------
5219
10 0.428224 1 O py 7 0.365058 1 O py
5222
Vector 6 Occ=0.000000D+00 E=-3.237871D-02
5223
MO Center= -2.2D-02, 4.7D-15, -7.7D-01, r^2= 7.3D+00
5224
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5225
----- ------------ --------------- ----- ------------ ---------------
5226
5 0.481224 1 O s 73 -0.470822 3 H s
5227
50 -0.454913 2 H s 4 0.366168 1 O s
5228
72 -0.356204 3 H s 49 -0.351537 2 H s
5229
14 -0.191714 1 O pz 2 0.150950 1 O s
5231
Vector 7 Occ=0.000000D+00 E= 1.509525D-02
5232
MO Center= 3.1D-02, -5.6D-16, -7.7D-01, r^2= 1.5D+01
5233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5234
----- ------------ --------------- ----- ------------ ---------------
5235
50 2.641515 2 H s 73 -2.624494 3 H s
5236
49 0.813630 2 H s 72 -0.796411 3 H s
5237
15 -0.645763 1 O px 12 -0.341998 1 O px
5238
48 0.160679 2 H s 71 -0.157262 3 H s
5240
Vector 8 Occ=0.000000D+00 E= 6.595379D-02
5241
MO Center= -6.7D-02, -1.8D-14, -6.7D-02, r^2= 1.4D+01
5242
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5243
----- ------------ --------------- ----- ------------ ---------------
5244
5 5.389547 1 O s 72 -2.131265 3 H s
5245
49 -2.116934 2 H s 4 1.367328 1 O s
5246
17 -1.132180 1 O pz 73 -1.072449 3 H s
5247
50 -0.971855 2 H s 80 -0.696343 3 H px
5248
57 0.675389 2 H px 82 -0.554273 3 H pz
5250
Vector 9 Occ=0.000000D+00 E= 9.419621D-02
5251
MO Center= -4.3D-03, 1.8D-14, 3.5D-01, r^2= 7.1D+00
5252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5253
----- ------------ --------------- ----- ------------ ---------------
5254
16 1.494148 1 O py 58 -0.314658 2 H py
5257
Vector 10 Occ=0.000000D+00 E= 9.877942D-02
5258
MO Center= -2.3D-01, 1.6D-15, 1.2D-01, r^2= 8.3D+00
5259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5260
----- ------------ --------------- ----- ------------ ---------------
5261
17 1.432839 1 O pz 49 0.995254 2 H s
5262
73 -0.951985 3 H s 82 -0.483066 3 H pz
5263
80 -0.461282 3 H px 15 -0.319618 1 O px
5264
4 0.253733 1 O s 50 0.254058 2 H s
5265
5 0.236765 1 O s 14 -0.221700 1 O pz
5267
Vector 11 Occ=0.000000D+00 E= 1.009127D-01
5268
MO Center= 2.9D-01, -1.9D-16, -7.8D-01, r^2= 1.1D+01
5269
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5270
----- ------------ --------------- ----- ------------ ---------------
5271
50 2.938216 2 H s 73 -2.744425 3 H s
5272
72 -2.133494 3 H s 49 2.036665 2 H s
5273
15 -1.532934 1 O px 57 -0.980175 2 H px
5274
59 0.974371 2 H pz 80 -0.830650 3 H px
5275
82 -0.811497 3 H pz 12 -0.537902 1 O px
5277
Vector 12 Occ=0.000000D+00 E= 1.477604D-01
5278
MO Center= -1.0D-02, -1.5D-15, 6.4D-01, r^2= 8.7D+00
5279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5280
----- ------------ --------------- ----- ------------ ---------------
5281
15 3.206024 1 O px 72 2.863030 3 H s
5282
49 -2.802931 2 H s 73 2.155695 3 H s
5283
50 -2.142271 2 H s 12 1.389647 1 O px
5284
48 -0.940653 2 H s 71 0.939938 3 H s
5287
Vector 13 Occ=0.000000D+00 E= 1.680166D-01
5288
MO Center= -1.9D-03, -5.0D-15, -1.8D-01, r^2= 6.2D+00
5289
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5290
----- ------------ --------------- ----- ------------ ---------------
5291
5 3.437603 1 O s 49 -1.646849 2 H s
5292
72 -1.646871 3 H s 82 -0.995790 3 H pz
5293
59 -0.979314 2 H pz 57 -0.619076 2 H px
5294
80 0.605104 3 H px 17 0.458309 1 O pz
5295
4 0.442455 1 O s 30 -0.424053 1 O d 0
5297
Vector 14 Occ=0.000000D+00 E= 1.910774D-01
5298
MO Center= -1.2D-02, -8.7D-16, -5.0D-01, r^2= 5.9D+00
5299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5300
----- ------------ --------------- ----- ------------ ---------------
5301
81 1.595649 3 H py 58 -1.568711 2 H py
5302
28 0.471762 1 O d -2 55 -0.230523 2 H py
5303
78 0.230478 3 H py 88 0.187092 3 H d -2
5304
65 0.183217 2 H d -2 89 0.167612 3 H d -1
5305
66 -0.166467 2 H d -1
5307
Vector 15 Occ=0.000000D+00 E= 2.138609D-01
5308
MO Center= 1.1D-02, -1.2D-14, -2.7D-01, r^2= 6.4D+00
5309
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5310
----- ------------ --------------- ----- ------------ ---------------
5311
16 1.984149 1 O py 58 -1.747655 2 H py
5312
81 -1.696846 3 H py 13 1.489020 1 O py
5313
29 -0.395459 1 O d -1 55 -0.278854 2 H py
5314
78 -0.265063 3 H py 65 0.250697 2 H d -2
5315
88 -0.243308 3 H d -2
5317
Vector 16 Occ=0.000000D+00 E= 2.157199D-01
5318
MO Center= 2.3D-03, 1.5D-14, 2.3D-01, r^2= 6.8D+00
5319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5320
----- ------------ --------------- ----- ------------ ---------------
5321
5 7.579668 1 O s 49 -3.865791 2 H s
5322
72 -3.841308 3 H s 17 -2.513410 1 O pz
5323
14 -2.002500 1 O pz 4 1.474339 1 O s
5324
48 -1.103911 2 H s 71 -1.053110 3 H s
5325
59 0.644671 2 H pz 82 0.623856 3 H pz
5327
Vector 17 Occ=0.000000D+00 E= 3.079962D-01
5328
MO Center= -1.2D-02, 5.9D-16, -3.1D-01, r^2= 8.0D+00
5329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5330
----- ------------ --------------- ----- ------------ ---------------
5331
80 4.096846 3 H px 57 3.971753 2 H px
5332
15 -3.415074 1 O px 72 3.346002 3 H s
5333
49 -2.998667 2 H s 59 1.833997 2 H pz
5334
82 -1.681973 3 H pz 12 -1.194088 1 O px
5335
50 0.858073 2 H s 73 -0.803983 3 H s
5337
Vector 18 Occ=0.000000D+00 E= 3.126890D-01
5338
MO Center= -2.6D-01, -9.6D-16, -8.2D-01, r^2= 7.9D+00
5339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5340
----- ------------ --------------- ----- ------------ ---------------
5341
5 8.669136 1 O s 72 -5.394267 3 H s
5342
49 -4.314750 2 H s 4 4.115093 1 O s
5343
80 -2.197744 3 H px 82 -2.031873 3 H pz
5344
57 1.955611 2 H px 59 -1.531827 2 H pz
5345
73 -0.957043 3 H s 50 -0.539497 2 H s
5347
Vector 19 Occ=0.000000D+00 E= 3.249113D-01
5348
MO Center= 2.7D-01, -4.9D-16, -9.0D-01, r^2= 7.3D+00
5349
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5350
----- ------------ --------------- ----- ------------ ---------------
5351
49 8.302105 2 H s 72 -7.282182 3 H s
5352
57 -3.188688 2 H px 80 -2.804403 3 H px
5353
59 2.314676 2 H pz 50 2.077068 2 H s
5354
82 -1.981309 3 H pz 15 -1.947209 1 O px
5355
73 -1.935329 3 H s 12 -1.649464 1 O px
5357
Vector 20 Occ=0.000000D+00 E= 4.552491D-01
5358
MO Center= -5.1D-03, -2.5D-16, 2.2D-01, r^2= 6.2D+00
5359
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5360
----- ------------ --------------- ----- ------------ ---------------
5361
72 9.702756 3 H s 49 -9.637393 2 H s
5362
12 3.627990 1 O px 15 3.030618 1 O px
5363
80 2.478907 3 H px 57 2.443793 2 H px
5364
31 1.960837 1 O d 1 48 -1.942526 2 H s
5365
71 1.899949 3 H s 50 -1.497516 2 H s
5367
Vector 21 Occ=0.000000D+00 E= 4.950400D-01
5368
MO Center= -3.4D-03, -3.8D-15, -6.4D-01, r^2= 4.1D+00
5369
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5370
----- ------------ --------------- ----- ------------ ---------------
5371
5 6.945142 1 O s 72 -4.447353 3 H s
5372
49 -4.408752 2 H s 4 1.573023 1 O s
5373
32 1.195122 1 O d 2 82 -1.131742 3 H pz
5374
59 -1.110317 2 H pz 17 -0.929974 1 O pz
5375
30 -0.898788 1 O d 0 14 0.867968 1 O pz
5377
Vector 22 Occ=0.000000D+00 E= 5.450733D-01
5378
MO Center= -1.9D-03, 2.7D-15, 2.9D-01, r^2= 4.2D+00
5379
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5380
----- ------------ --------------- ----- ------------ ---------------
5381
5 3.133753 1 O s 49 -1.982974 2 H s
5382
72 -1.992287 3 H s 14 -1.955454 1 O pz
5383
17 -1.890957 1 O pz 30 1.609761 1 O d 0
5384
59 1.019639 2 H pz 82 1.004468 3 H pz
5385
4 0.987604 1 O s 80 -0.616659 3 H px
5390
x = 0.00000000 y = 0.00000000 z = 0.10009566
5392
moments of inertia (a.u.)
5394
2.277416832081 0.000000000000 -0.024329654910
5395
0.000000000000 6.503088606163 0.000000000000
5396
-0.024329654910 0.000000000000 4.225671774082
5398
Multipole analysis of the density
5399
---------------------------------
5401
L x y z total alpha beta nuclear
5402
- - - - ----- ----- ---- -------
5403
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
5405
1 1 0 0 -0.002228 0.001540 0.001540 -0.005307
5406
1 0 1 0 0.000000 0.000000 0.000000 0.000000
5407
1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416
5409
2 2 0 0 -3.365448 -3.779154 -3.779154 4.192859
5410
2 1 1 0 0.000000 0.000000 0.000000 0.000000
5411
2 1 0 1 0.007357 -0.007791 -0.007791 0.022940
5412
2 0 2 0 -5.847486 -2.923743 -2.923743 0.000000
5413
2 0 1 1 0.000000 0.000000 0.000000 0.000000
5414
2 0 0 2 -4.850118 -3.442865 -3.442865 2.035611
5416
Entering AOResponse driver routine
5419
--------------------------------------------------------------------------------
5425
Response module for NWChem and dynamic CPKS solver
5426
developed by J. Autschbach and coworkers, SUNY Buffalo
5427
The methodology used in this program is described in
5428
J. Chem. Phys. 123 (2005), 114103
5429
J. Chem. Phys. 122 (2005), 224115
5430
J. Chem. Phys. 122 (2005), 074105
5431
Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
5432
Please cite this work in publications based on results
5433
obtained with this code. Thank you!
5436
-----------------------------------------------
5437
Solving response equations for perturbing field
5438
-----------------------------------------------
5440
number of frequencies: 1
5441
frequency in a.u.: 0.8855900E-01
5442
Perturbing field: electric
5443
Using Dipole Length Gauge
5445
Applying DAMPING constant of 0.007000 a.u.
5447
Performing order 1 CPKS
5448
with frequency omega = 0.8855900E-01 a.u.
5451
NWChem Dynamic CPHF Module
5452
--------------------------
5463
SCF residual: 2.908535524647357E-006
5466
Iterative solution of linear equations
5467
No. of variables 1740
5474
iter nsub residual time
5475
---- ------ -------- ---------
5482
Electric Dipole Response Matrix (nonzero elements):
5485
1 12.5830 0.0000 0.0376
5486
2 0.0000 11.4927 0.0000
5487
3 0.0640 0.0000 12.0356
5489
DFT Linear Response polarizability / au
5490
Frequency = 0.0885590 / au
5491
Wavelength = 514.4971488 / nm
5493
-----------------------------------------------
5494
X 12.5830112 0.0000000 0.0376098
5495
Y 0.0000000 11.4926632 0.0000000
5496
Z 0.0640150 0.0000000 12.0355687
5497
-----------------------------------------------
5498
Eigenvalues = 12.5855829 11.4926632 12.0329969
5499
Isotropic = 12.0370810
5500
Anisotropic = 0.9465161
5501
-----------------------------------------------
5506
1 0.1440 0.0000 0.0000
5507
2 0.0000 0.1882 0.0000
5508
3 0.0016 0.0000 0.1592
5510
average: 12.0370810350270 + I 0.163806817191038
5512
Magnetic Dipole Response Matrix (nonzero elements):
5513
Optical rotation tensor Beta
5516
1 0.0000 0.5427 0.0000
5517
2 0.6899 0.0000 -0.0388
5518
3 0.0000 0.0381 0.0000
5523
1 0.0000 0.0194 0.0000
5524
2 0.0514 0.0000 -0.0026
5525
3 0.0000 0.0018 0.0000
5526
average: -1.554541266886220E-013 + I -2.231225939059024E-013
5528
Exiting AOResponse driver routine
5529
Stepsize : 1.039961178671830E-002
5531
3783.86 REAL 54.263706
5534
3783.86 IMAGINARY 0.024756
5537
3783.86 TOTAL 54.288462
2425
(mode_ini,mode_end)=( 1, 3)
2426
task_raman_doit: no rminfo found task_raman_doit: no rminfo found
2427
task_raman_doit: no rminfo found
2429
task_raman_doit: no rminfo found
2430
(begin,last,steps)=( 7, 9, 2)
2432
Generating fname_raman3=./h2o_raman_3.raman_0007-0009
2433
(ii,rminfo(ii,1))=( 7, 0.00000000)
2434
ramanpolfile=./h2o_raman_3.ramanpol_0001-1
2435
ramanpolfile=./h2o_raman_3.ramanpol_0001-2
2436
Stepsize : 1.040754243145560E-002
2438
1591.48 REAL 0.834710
2439
1591.48 IMAGINARY 0.000548
2440
1591.48 TOTAL 0.835258
2442
Writing mini:./h2o_raman_3.raman_0007-0009_nblock
2443
Writing modecounter= 1
2444
(ii,rminfo(ii,1))=( 8, 0.00000000)
2445
ramanpolfile=./h2o_raman_3.ramanpol_0002-1
2446
ramanpolfile=./h2o_raman_3.ramanpol_0002-2
2447
Stepsize : 1.022109286963901E-002
2449
3680.25 REAL 115.555287
2450
3680.25 IMAGINARY 0.040683
2451
3680.25 TOTAL 115.595969
2453
Writing mini:./h2o_raman_3.raman_0007-0009_nblock
2454
Writing modecounter= 2
2455
(ii,rminfo(ii,1))=( 9, 0.00000000)
2456
ramanpolfile=./h2o_raman_3.ramanpol_0003-1
2457
ramanpolfile=./h2o_raman_3.ramanpol_0003-2
2458
Stepsize : 1.039961929900348E-002
2460
3783.91 REAL 259395.200447
2461
3783.91 IMAGINARY 88.728871
2462
3783.91 TOTAL 259483.929318
2464
Writing mini:./h2o_raman_3.raman_0007-0009_nblock
2465
Writing modecounter= 3
2467
(start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,normal , 20.00000000)
2468
rminfo( 1)=( 1591.47987321, 0.83470974, 0.00054843, 0.83525817)
2469
rminfo( 2)=( 3680.25081452, 115.55528657, 0.04068287, 115.59596944)
2470
rminfo( 3)=( 3783.90724801,259395.20044743, 88.72887079,259483.92931821)
5540
2472
Raman scattering data written to ./h2o_raman_3.normal
5543
Task times cpu: 185.8s wall: 192.1s
2475
Task times cpu: 53.8s wall: 54.9s
5546
2478
NWChem Input Module
5547
2479
-------------------
5550
2482
Summary of allocated global arrays
5551
2483
-----------------------------------
5552
2484
No active global arrays