503
503
------------------------------------
505
505
Vector 1 Occ=2.000000D+00 E=-1.165805D+02
506
MO Center= -1.0D-17, -2.9D-18, -4.3D-18, r^2= 2.8D-03
506
MO Center= 3.8D-18, -7.0D-18, 2.6D-20, r^2= 2.8D-03
507
507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
508
508
----- ------------ --------------- ----- ------------ ---------------
509
509
1 1.002286 1 Ar s
511
511
Vector 2 Occ=2.000000D+00 E=-1.163156D+01
512
MO Center= 1.3D-16, -9.8D-17, 9.4D-17, r^2= 5.7D-02
512
MO Center= 1.0D-16, 5.2D-17, -9.0D-18, r^2= 5.7D-02
513
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
514
----- ------------ --------------- ----- ------------ ---------------
517
517
Vector 3 Occ=2.000000D+00 E=-9.057707D+00
518
MO Center= -6.8D-17, -2.4D-17, -1.1D-16, r^2= 4.9D-02
518
MO Center= -1.0D-16, -4.5D-17, 1.7D-17, r^2= 4.9D-02
519
519
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
520
520
----- ------------ --------------- ----- ------------ ---------------
521
9 0.810676 1 Ar pz 8 0.489404 1 Ar py
521
9 0.647052 1 Ar pz 7 0.591804 1 Ar px
524
524
Vector 4 Occ=2.000000D+00 E=-9.057707D+00
525
MO Center= 4.0D-18, -5.0D-17, -1.9D-17, r^2= 4.9D-02
525
MO Center= -1.0D-16, -1.3D-16, 6.8D-17, r^2= 4.9D-02
526
526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
527
527
----- ------------ --------------- ----- ------------ ---------------
528
7 -0.657797 1 Ar px 9 0.570437 1 Ar pz
528
7 -0.714930 1 Ar px 8 -0.691511 1 Ar py
531
530
Vector 5 Occ=2.000000D+00 E=-9.057707D+00
532
MO Center= -1.6D-16, -1.1D-17, 3.8D-17, r^2= 4.9D-02
531
MO Center= -3.2D-17, -5.7D-17, -2.9D-17, r^2= 4.9D-02
533
532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
534
533
----- ------------ --------------- ----- ------------ ---------------
535
8 0.720125 1 Ar py 7 -0.681186 1 Ar px
534
9 0.755404 1 Ar pz 8 0.539186 1 Ar py
538
537
Vector 6 Occ=2.000000D+00 E=-1.098191D+00
539
MO Center= 1.8D-16, 4.6D-16, -1.6D-16, r^2= 6.5D-01
538
MO Center= 1.1D-16, -2.3D-16, -1.2D-16, r^2= 6.5D-01
540
539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
541
540
----- ------------ --------------- ----- ------------ ---------------
542
5 0.673701 1 Ar s 3 0.607804 1 Ar s
543
4 0.287155 1 Ar s 6 0.282554 1 Ar s
541
5 -0.673701 1 Ar s 3 -0.607804 1 Ar s
542
4 -0.287155 1 Ar s 6 -0.282554 1 Ar s
545
544
Vector 7 Occ=2.000000D+00 E=-4.961772D-01
546
MO Center= 2.4D-17, -3.8D-17, 1.7D-16, r^2= 9.3D-01
545
MO Center= -6.8D-17, -3.3D-17, -2.5D-16, r^2= 9.3D-01
547
546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
548
547
----- ------------ --------------- ----- ------------ ---------------
549
16 0.431057 1 Ar px 13 0.365023 1 Ar px
550
10 0.245978 1 Ar px 19 0.195653 1 Ar px
548
16 -0.354918 1 Ar px 18 -0.321164 1 Ar pz
549
13 -0.300548 1 Ar px 15 -0.271965 1 Ar pz
550
10 -0.202530 1 Ar px 12 -0.183269 1 Ar pz
553
553
Vector 8 Occ=2.000000D+00 E=-4.961772D-01
554
MO Center= -4.8D-17, -3.8D-17, 2.6D-18, r^2= 9.3D-01
554
MO Center= -8.8D-17, -1.3D-16, 1.8D-16, r^2= 9.3D-01
555
555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
556
556
----- ------------ --------------- ----- ------------ ---------------
557
18 0.442145 1 Ar pz 15 0.374412 1 Ar pz
558
12 0.252305 1 Ar pz 21 0.200686 1 Ar pz
557
18 -0.306930 1 Ar pz 16 0.286561 1 Ar px
558
15 -0.259912 1 Ar pz 13 0.242663 1 Ar px
559
17 0.230163 1 Ar py 14 0.194904 1 Ar py
560
12 -0.175146 1 Ar pz 10 0.163523 1 Ar px
560
562
Vector 9 Occ=2.000000D+00 E=-4.961772D-01
561
MO Center= -1.0D-16, -3.1D-16, 6.0D-17, r^2= 9.3D-01
563
MO Center= -1.5D-16, -2.4D-18, -1.8D-16, r^2= 9.3D-01
562
564
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
563
565
----- ------------ --------------- ----- ------------ ---------------
564
17 0.444398 1 Ar py 14 0.376321 1 Ar py
565
11 0.253591 1 Ar py 20 0.201709 1 Ar py
566
17 -0.419689 1 Ar py 14 -0.355396 1 Ar py
567
11 -0.239490 1 Ar py 20 -0.190493 1 Ar py
568
18 -0.178734 1 Ar pz 15 -0.151354 1 Ar pz
568
570
Vector 10 Occ=0.000000D+00 E= 3.100687D-01
569
MO Center= -5.4D-15, -3.5D-15, -3.2D-15, r^2= 3.7D+00
571
MO Center= -3.6D-15, -4.1D-16, -2.5D-16, r^2= 3.7D+00
570
572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
571
573
----- ------------ --------------- ----- ------------ ---------------
572
19 -1.183147 1 Ar px 16 0.863709 1 Ar px
573
20 -0.670461 1 Ar py 21 -0.596866 1 Ar pz
574
17 0.489444 1 Ar py 18 0.435718 1 Ar pz
575
10 0.307043 1 Ar px 7 0.225976 1 Ar px
576
11 0.173994 1 Ar py 12 0.154895 1 Ar pz
574
19 -1.472615 1 Ar px 16 1.075024 1 Ar px
575
10 0.382165 1 Ar px 7 0.281263 1 Ar px
578
578
Vector 11 Occ=0.000000D+00 E= 3.100687D-01
579
MO Center= -1.5D-15, -7.4D-16, 5.0D-15, r^2= 3.7D+00
579
MO Center= -4.0D-16, -2.9D-16, -1.3D-15, r^2= 3.7D+00
580
580
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
581
581
----- ------------ --------------- ----- ------------ ---------------
582
21 -1.249400 1 Ar pz 18 0.912075 1 Ar pz
583
20 0.780559 1 Ar py 17 -0.569816 1 Ar py
584
12 0.324237 1 Ar pz 9 0.238630 1 Ar pz
585
11 -0.202566 1 Ar py 19 0.187964 1 Ar px
582
21 -1.406714 1 Ar pz 18 1.026916 1 Ar pz
583
20 -0.472625 1 Ar py 12 0.365062 1 Ar pz
584
17 0.345021 1 Ar py 9 0.268677 1 Ar pz
587
586
Vector 12 Occ=0.000000D+00 E= 3.100687D-01
588
MO Center= 1.1D-15, -5.0D-15, 5.3D-16, r^2= 3.7D+00
587
MO Center= 6.8D-16, -1.6D-16, -1.1D-16, r^2= 3.7D+00
589
588
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
590
589
----- ------------ --------------- ----- ------------ ---------------
591
20 1.070893 1 Ar py 19 -0.877745 1 Ar px
592
17 -0.781763 1 Ar py 16 0.640763 1 Ar px
593
21 0.536986 1 Ar pz 18 -0.392006 1 Ar pz
594
11 -0.277912 1 Ar py 10 0.227787 1 Ar px
595
8 -0.204536 1 Ar py 7 0.167646 1 Ar px
590
20 -1.399296 1 Ar py 17 1.021501 1 Ar py
591
21 0.462549 1 Ar pz 11 0.363137 1 Ar py
592
18 -0.337666 1 Ar pz 8 0.267260 1 Ar py
597
595
Vector 13 Occ=0.000000D+00 E= 3.779677D-01
598
MO Center= 4.9D-15, 5.2D-15, -2.8D-15, r^2= 2.3D+00
596
MO Center= 2.9D-15, 2.2D-15, 1.6D-15, r^2= 2.3D+00
599
597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
600
598
----- ------------ --------------- ----- ------------ ---------------
601
5 2.608427 1 Ar s 6 -2.270511 1 Ar s
602
4 -0.504175 1 Ar s 2 -0.310995 1 Ar s
599
5 -2.608427 1 Ar s 6 2.270511 1 Ar s
600
4 0.504175 1 Ar s 2 0.310995 1 Ar s
604
602
Vector 14 Occ=0.000000D+00 E= 4.672461D-01
605
MO Center= 8.8D-16, -5.0D-16, 3.3D-17, r^2= 1.4D+00
603
MO Center= 2.2D-16, -1.7D-15, 7.2D-17, r^2= 1.4D+00
606
604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
607
605
----- ------------ --------------- ----- ------------ ---------------
608
25 -0.798827 1 Ar d 1 23 -0.434839 1 Ar d -1
609
35 -0.179947 1 Ar d 1
606
23 -0.694844 1 Ar d -1 25 0.391018 1 Ar d 1
607
22 -0.362300 1 Ar d -2 24 -0.196412 1 Ar d 0
608
26 -0.163923 1 Ar d 2 33 -0.156523 1 Ar d -1
611
610
Vector 15 Occ=0.000000D+00 E= 4.672461D-01
612
MO Center= 1.4D-15, 2.1D-15, 7.3D-16, r^2= 1.4D+00
611
MO Center= 1.4D-15, -9.4D-16, 8.5D-16, r^2= 1.4D+00
613
612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
614
613
----- ------------ --------------- ----- ------------ ---------------
615
22 -0.792750 1 Ar d -2 26 -0.376230 1 Ar d 2
616
24 0.214312 1 Ar d 0 32 -0.178578 1 Ar d -2
614
25 -0.815365 1 Ar d 1 23 -0.300240 1 Ar d -1
615
22 -0.242165 1 Ar d -2 35 -0.183673 1 Ar d 1
618
617
Vector 16 Occ=0.000000D+00 E= 4.672461D-01
619
MO Center= -6.1D-16, -1.0D-15, 1.7D-15, r^2= 1.4D+00
618
MO Center= -9.1D-16, 9.0D-16, 6.9D-16, r^2= 1.4D+00
620
619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
621
620
----- ------------ --------------- ----- ------------ ---------------
622
23 -0.792837 1 Ar d -1 25 0.424385 1 Ar d 1
623
33 -0.178598 1 Ar d -1
621
22 -0.750761 1 Ar d -2 23 0.487442 1 Ar d -1
622
32 -0.169120 1 Ar d -2
625
624
Vector 17 Occ=0.000000D+00 E= 4.672461D-01
626
MO Center= 5.6D-16, 4.8D-16, -4.4D-17, r^2= 1.4D+00
625
MO Center= 4.9D-16, 5.1D-16, -1.2D-15, r^2= 1.4D+00
627
626
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
628
627
----- ------------ --------------- ----- ------------ ---------------
629
26 -0.736102 1 Ar d 2 22 0.427635 1 Ar d -2
630
24 0.322387 1 Ar d 0 36 -0.165817 1 Ar d 2
628
24 0.866281 1 Ar d 0 22 -0.228096 1 Ar d -2
632
631
Vector 18 Occ=0.000000D+00 E= 4.672461D-01
633
MO Center= -4.3D-16, 3.8D-15, -3.7D-15, r^2= 1.4D+00
632
MO Center= 2.0D-16, -6.3D-16, -4.9D-17, r^2= 1.4D+00
634
633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
635
634
----- ------------ --------------- ----- ------------ ---------------
636
24 0.821593 1 Ar d 0 26 0.382231 1 Ar d 2
635
26 0.884807 1 Ar d 2 36 0.199315 1 Ar d 2
636
22 -0.163823 1 Ar d -2
639
638
Vector 19 Occ=0.000000D+00 E= 1.610768D+00
640
MO Center= 2.7D-14, -1.3D-14, 2.9D-14, r^2= 1.1D+00
639
MO Center= 8.6D-15, 1.1D-14, 2.4D-14, r^2= 1.1D+00
641
640
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
642
641
----- ------------ --------------- ----- ------------ ---------------
643
30 0.947962 1 Ar d 1 25 -0.860861 1 Ar d 1
644
28 0.581599 1 Ar d -1 23 -0.528161 1 Ar d -1
645
31 0.300273 1 Ar d 2 26 -0.272684 1 Ar d 2
646
27 -0.227618 1 Ar d -2 22 0.206704 1 Ar d -2
642
30 1.042697 1 Ar d 1 25 -0.946893 1 Ar d 1
643
28 -0.398981 1 Ar d -1 23 0.362322 1 Ar d -1
644
31 0.353392 1 Ar d 2 26 -0.320922 1 Ar d 2
650
648
Parallel integral file used 6 records with 0 large values
817
815
------------------------------------
819
817
Vector 1 Occ=2.000000D+00 E=-1.165805D+02
820
MO Center= 7.2D-18, -4.7D-18, -4.6D-18, r^2= 2.8D-03
818
MO Center= -3.5D-18, 2.7D-18, 2.8D-18, r^2= 2.8D-03
821
819
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
822
820
----- ------------ --------------- ----- ------------ ---------------
825
823
Vector 2 Occ=2.000000D+00 E=-1.163156D+01
826
MO Center= 2.4D-17, 2.1D-16, 1.2D-16, r^2= 5.7D-02
824
MO Center= 9.2D-17, 1.1D-17, -1.1D-16, r^2= 5.7D-02
827
825
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
828
826
----- ------------ --------------- ----- ------------ ---------------
829
827
2 -0.937155 1 Ar s
831
829
Vector 3 Occ=2.000000D+00 E=-9.057707D+00
832
MO Center= -9.9D-17, -2.2D-17, 1.6D-17, r^2= 4.9D-02
830
MO Center= 1.3D-17, 1.2D-17, 1.1D-17, r^2= 4.9D-02
833
831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
834
832
----- ------------ --------------- ----- ------------ ---------------
835
7 0.979344 1 Ar px 8 0.213086 1 Ar py
833
8 0.729008 1 Ar py 9 -0.612277 1 Ar pz
837
836
Vector 4 Occ=2.000000D+00 E=-9.057707D+00
838
MO Center= -8.4D-18, -4.1D-17, 2.9D-17, r^2= 4.9D-02
837
MO Center= -1.2D-17, -1.6D-17, -2.8D-17, r^2= 4.9D-02
839
838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
840
839
----- ------------ --------------- ----- ------------ ---------------
841
8 0.751943 1 Ar py 9 -0.651322 1 Ar pz
840
9 0.720130 1 Ar pz 7 0.611009 1 Ar px
843
843
Vector 5 Occ=2.000000D+00 E=-9.057707D+00
844
MO Center= 2.2D-17, -1.1D-16, -1.5D-16, r^2= 4.9D-02
844
MO Center= -1.1D-17, 5.8D-18, -6.9D-18, r^2= 4.9D-02
845
845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
846
846
----- ------------ --------------- ----- ------------ ---------------
847
9 -0.761774 1 Ar pz 8 -0.629329 1 Ar py
847
7 0.730071 1 Ar px 8 -0.600388 1 Ar py
850
850
Vector 6 Occ=2.000000D+00 E=-1.098191D+00
851
MO Center= -2.0D-18, -8.2D-17, 7.9D-17, r^2= 6.5D-01
851
MO Center= -2.8D-17, -4.2D-17, -2.6D-16, r^2= 6.5D-01
852
852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
853
853
----- ------------ --------------- ----- ------------ ---------------
854
854
5 -0.673701 1 Ar s 3 -0.607804 1 Ar s
855
855
4 -0.287155 1 Ar s 6 -0.282554 1 Ar s
857
857
Vector 7 Occ=2.000000D+00 E=-4.961771D-01
858
MO Center= -4.5D-17, 3.6D-17, 6.3D-17, r^2= 9.3D-01
858
MO Center= -9.5D-17, 3.3D-16, 2.8D-16, r^2= 9.3D-01
859
859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
860
860
----- ------------ --------------- ----- ------------ ---------------
861
16 -0.316955 1 Ar px 17 0.303326 1 Ar py
862
13 -0.268401 1 Ar px 14 0.256859 1 Ar py
863
18 0.191915 1 Ar pz 10 -0.180867 1 Ar px
864
11 0.173089 1 Ar py 15 0.162515 1 Ar pz
861
17 -0.361754 1 Ar py 18 -0.313089 1 Ar pz
862
14 -0.306337 1 Ar py 15 -0.265127 1 Ar pz
863
11 -0.206431 1 Ar py 12 -0.178661 1 Ar pz
866
866
Vector 8 Occ=2.000000D+00 E=-4.961771D-01
867
MO Center= 1.6D-16, 1.6D-16, 7.4D-18, r^2= 9.3D-01
867
MO Center= 1.1D-16, -9.7D-17, 1.4D-17, r^2= 9.3D-01
868
868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
869
869
----- ------------ --------------- ----- ------------ ---------------
870
17 -0.358506 1 Ar py 16 -0.313718 1 Ar px
871
14 -0.303586 1 Ar py 13 -0.265659 1 Ar px
872
11 -0.204577 1 Ar py 10 -0.179020 1 Ar px
870
16 0.478066 1 Ar px 13 0.404831 1 Ar px
871
10 0.272803 1 Ar px 19 0.216990 1 Ar px
875
873
Vector 9 Occ=2.000000D+00 E=-4.961771D-01
876
MO Center= -5.0D-18, 6.0D-17, -6.7D-17, r^2= 9.3D-01
874
MO Center= -9.9D-17, -3.0D-16, 4.7D-16, r^2= 9.3D-01
877
875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
878
876
----- ------------ --------------- ----- ------------ ---------------
879
18 -0.436021 1 Ar pz 15 -0.369226 1 Ar pz
880
12 -0.248810 1 Ar pz 21 -0.197906 1 Ar pz
877
18 0.361292 1 Ar pz 17 -0.313724 1 Ar py
878
15 0.305946 1 Ar pz 14 -0.265664 1 Ar py
879
12 0.206167 1 Ar pz 11 -0.179023 1 Ar py
883
882
Vector 10 Occ=0.000000D+00 E= 3.100687D-01
884
MO Center= 1.5D-15, -3.7D-17, 1.9D-15, r^2= 3.7D+00
883
MO Center= -7.3D-16, -5.9D-16, -1.0D-15, r^2= 3.7D+00
885
884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
886
885
----- ------------ --------------- ----- ------------ ---------------
887
21 1.332960 1 Ar pz 18 -0.973075 1 Ar pz
888
20 -0.493663 1 Ar py 19 0.430253 1 Ar px
889
17 0.360379 1 Ar py 12 -0.345922 1 Ar pz
890
16 -0.314089 1 Ar px 9 -0.254590 1 Ar pz
886
20 1.381772 1 Ar py 17 -1.008708 1 Ar py
887
21 0.517348 1 Ar pz 18 -0.377670 1 Ar pz
888
11 -0.358590 1 Ar py 8 -0.263913 1 Ar py
892
891
Vector 11 Occ=0.000000D+00 E= 3.100687D-01
893
MO Center= -3.5D-15, -2.7D-15, 1.3D-15, r^2= 3.7D+00
892
MO Center= -7.5D-15, -8.0D-16, 2.0D-15, r^2= 3.7D+00
894
893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
895
894
----- ------------ --------------- ----- ------------ ---------------
896
19 1.360138 1 Ar px 16 -0.992915 1 Ar px
897
20 0.547558 1 Ar py 17 -0.399723 1 Ar py
898
10 -0.352975 1 Ar px 7 -0.259781 1 Ar px
899
21 -0.236236 1 Ar pz 18 0.172455 1 Ar pz
895
19 -1.446163 1 Ar px 16 1.055714 1 Ar px
896
10 0.375300 1 Ar px 7 0.276211 1 Ar px
897
20 -0.258633 1 Ar py 21 0.217542 1 Ar pz
898
17 0.188805 1 Ar py 18 -0.158808 1 Ar pz
901
900
Vector 12 Occ=0.000000D+00 E= 3.100687D-01
902
MO Center= 4.5D-17, 3.1D-15, 1.4D-15, r^2= 3.7D+00
901
MO Center= -3.1D-16, -4.5D-16, -7.4D-16, r^2= 3.7D+00
903
902
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
904
903
----- ------------ --------------- ----- ------------ ---------------
905
20 -1.289217 1 Ar py 17 0.941142 1 Ar py
906
21 -0.610748 1 Ar pz 18 0.445852 1 Ar pz
907
19 0.412929 1 Ar px 11 0.334570 1 Ar py
908
16 -0.301442 1 Ar px 8 0.246235 1 Ar py
904
21 1.375002 1 Ar pz 18 -1.003766 1 Ar pz
905
20 -0.478977 1 Ar py 12 -0.356833 1 Ar pz
906
17 0.349658 1 Ar py 19 0.292498 1 Ar px
907
9 -0.262620 1 Ar pz 16 -0.213527 1 Ar px
911
909
Vector 13 Occ=0.000000D+00 E= 3.779677D-01
912
MO Center= 4.7D-15, 2.5D-16, -4.0D-15, r^2= 2.3D+00
910
MO Center= 7.7D-15, 2.0D-15, -4.3D-16, r^2= 2.3D+00
913
911
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
914
912
----- ------------ --------------- ----- ------------ ---------------
915
913
5 -2.608427 1 Ar s 6 2.270511 1 Ar s
916
914
4 0.504175 1 Ar s 2 0.310995 1 Ar s
918
916
Vector 14 Occ=0.000000D+00 E= 4.672461D-01
919
MO Center= -3.0D-16, 3.4D-16, -6.9D-16, r^2= 1.4D+00
917
MO Center= 3.2D-16, 1.3D-16, 5.4D-16, r^2= 1.4D+00
920
918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
921
919
----- ------------ --------------- ----- ------------ ---------------
922
25 0.693859 1 Ar d 1 23 0.544564 1 Ar d -1
923
22 -0.165617 1 Ar d -2 24 0.164004 1 Ar d 0
920
23 0.841173 1 Ar d -1 22 0.294689 1 Ar d -2
921
25 -0.194834 1 Ar d 1 33 0.189486 1 Ar d -1
926
923
Vector 15 Occ=0.000000D+00 E= 4.672461D-01
927
MO Center= -6.2D-16, -1.4D-15, -9.1D-17, r^2= 1.4D+00
924
MO Center= 1.1D-15, -1.1D-15, -1.3D-15, r^2= 1.4D+00
928
925
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
929
926
----- ------------ --------------- ----- ------------ ---------------
930
23 -0.699940 1 Ar d -1 25 0.506614 1 Ar d 1
931
22 -0.275929 1 Ar d -2 33 -0.157671 1 Ar d -1
927
22 0.763196 1 Ar d -2 23 -0.333730 1 Ar d -1
928
25 -0.290597 1 Ar d 1 24 0.232617 1 Ar d 0
929
32 0.171921 1 Ar d -2
933
931
Vector 16 Occ=0.000000D+00 E= 4.672461D-01
934
MO Center= -8.2D-16, 7.8D-16, 2.6D-16, r^2= 1.4D+00
932
MO Center= 3.5D-16, 4.1D-16, -1.0D-15, r^2= 1.4D+00
935
933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
936
934
----- ------------ --------------- ----- ------------ ---------------
937
22 0.850374 1 Ar d -2 25 0.296417 1 Ar d 1
938
32 0.191559 1 Ar d -2
935
25 0.836854 1 Ar d 1 22 0.313593 1 Ar d -2
940
938
Vector 17 Occ=0.000000D+00 E= 4.672461D-01
941
MO Center= -1.1D-15, -1.1D-16, 1.3D-17, r^2= 1.4D+00
939
MO Center= -4.7D-16, -1.4D-16, 1.2D-15, r^2= 1.4D+00
942
940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
943
941
----- ------------ --------------- ----- ------------ ---------------
944
26 0.908959 1 Ar d 2 36 0.204756 1 Ar d 2
942
24 -0.856723 1 Ar d 0 22 0.254245 1 Ar d -2
943
34 -0.192989 1 Ar d 0 26 0.151786 1 Ar d 2
946
945
Vector 18 Occ=0.000000D+00 E= 4.672461D-01
947
MO Center= 1.7D-16, 1.6D-16, 6.7D-16, r^2= 1.4D+00
946
MO Center= -2.3D-16, 2.7D-16, 2.5D-16, r^2= 1.4D+00
948
947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
949
948
----- ------------ --------------- ----- ------------ ---------------
950
24 -0.892072 1 Ar d 0 34 -0.200952 1 Ar d 0
951
23 0.174268 1 Ar d -1
949
26 0.895356 1 Ar d 2 36 0.201692 1 Ar d 2
953
952
Vector 19 Occ=0.000000D+00 E= 1.610768D+00
954
MO Center= -1.9D-16, -4.8D-16, 2.7D-15, r^2= 1.1D+00
953
MO Center= 5.5D-16, -4.3D-17, -4.4D-16, r^2= 1.1D+00
955
954
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
956
955
----- ------------ --------------- ----- ------------ ---------------
957
30 1.149933 1 Ar d 1 25 -1.044275 1 Ar d 1
958
35 0.201466 1 Ar d 1 28 -0.187221 1 Ar d -1
959
23 0.170019 1 Ar d -1
956
30 -0.923751 1 Ar d 1 25 0.838876 1 Ar d 1
957
28 0.716231 1 Ar d -1 23 -0.650423 1 Ar d -1
958
35 -0.161840 1 Ar d 1
1191
1190
------------------------------------
1193
1192
Vector 1 Occ=2.000000D+00 E=-1.165805D+02
1194
MO Center= -3.3D-18, 8.1D-18, -1.3D-18, r^2= 2.8D-03
1193
MO Center= 3.2D-18, -5.8D-19, -4.1D-18, r^2= 2.8D-03
1195
1194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1196
1195
----- ------------ --------------- ----- ------------ ---------------
1197
1196
1 1.002286 1 Ar s
1199
1198
Vector 2 Occ=2.000000D+00 E=-1.163156D+01
1200
MO Center= -4.4D-17, 1.3D-16, -4.1D-17, r^2= 5.7D-02
1199
MO Center= -6.2D-17, -7.0D-17, 7.3D-17, r^2= 5.7D-02
1201
1200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1202
1201
----- ------------ --------------- ----- ------------ ---------------
1203
1202
2 0.937155 1 Ar s
1205
1204
Vector 3 Occ=2.000000D+00 E=-9.057707D+00
1206
MO Center= -1.2D-17, -6.9D-17, 8.9D-17, r^2= 4.9D-02
1205
MO Center= 4.4D-17, 1.1D-17, -3.6D-17, r^2= 4.9D-02
1207
1206
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1208
1207
----- ------------ --------------- ----- ------------ ---------------
1209
9 0.886267 1 Ar pz 8 -0.456843 1 Ar py
1208
7 -0.832402 1 Ar px 9 0.523494 1 Ar pz
1211
1211
Vector 4 Occ=2.000000D+00 E=-9.057707D+00
1212
MO Center= 6.8D-18, -2.9D-17, -2.2D-18, r^2= 4.9D-02
1212
MO Center= -1.5D-17, 1.2D-17, -2.0D-17, r^2= 4.9D-02
1213
1213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1214
1214
----- ------------ --------------- ----- ------------ ---------------
1215
7 0.851690 1 Ar px 8 -0.507886 1 Ar py
1215
9 -0.740420 1 Ar pz 7 -0.557844 1 Ar px
1218
1218
Vector 5 Occ=2.000000D+00 E=-9.057707D+00
1219
MO Center= -3.7D-17, -3.9D-17, -1.7D-17, r^2= 4.9D-02
1219
MO Center= 1.5D-17, 6.3D-17, 3.7D-17, r^2= 4.9D-02
1220
1220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1221
1221
----- ------------ --------------- ----- ------------ ---------------
1222
8 0.735001 1 Ar py 7 0.518459 1 Ar px
1222
8 -0.905248 1 Ar py 9 -0.429664 1 Ar pz
1225
1224
Vector 6 Occ=2.000000D+00 E=-1.098191D+00
1226
MO Center= -5.8D-17, -9.3D-18, -5.1D-17, r^2= 6.5D-01
1225
MO Center= 8.1D-17, -1.2D-16, -2.4D-17, r^2= 6.5D-01
1227
1226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1228
1227
----- ------------ --------------- ----- ------------ ---------------
1229
1228
5 0.673701 1 Ar s 3 0.607804 1 Ar s
1230
1229
4 0.287155 1 Ar s 6 0.282554 1 Ar s
1232
1231
Vector 7 Occ=2.000000D+00 E=-4.961771D-01
1233
MO Center= -3.3D-16, 3.0D-16, 1.6D-15, r^2= 9.3D-01
1232
MO Center= 2.4D-16, 2.5D-16, 2.8D-17, r^2= 9.3D-01
1234
1233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1235
1234
----- ------------ --------------- ----- ------------ ---------------
1236
18 0.460790 1 Ar pz 15 0.390201 1 Ar pz
1237
12 0.262944 1 Ar pz 21 0.209149 1 Ar pz
1235
17 -0.350678 1 Ar py 16 -0.323498 1 Ar px
1236
14 -0.296957 1 Ar py 13 -0.273941 1 Ar px
1237
11 -0.200110 1 Ar py 10 -0.184600 1 Ar px
1238
20 -0.159170 1 Ar py
1239
1240
Vector 8 Occ=2.000000D+00 E=-4.961771D-01
1240
MO Center= -9.3D-17, -8.1D-17, 2.8D-17, r^2= 9.3D-01
1241
MO Center= -6.4D-17, 8.5D-17, -4.0D-17, r^2= 9.3D-01
1241
1242
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1242
1243
----- ------------ --------------- ----- ------------ ---------------
1243
16 0.372512 1 Ar px 13 0.315447 1 Ar px
1244
17 0.300399 1 Ar py 14 0.254381 1 Ar py
1245
10 0.212570 1 Ar px 11 0.171419 1 Ar py
1244
16 0.341694 1 Ar px 17 -0.324939 1 Ar py
1245
13 0.289350 1 Ar px 14 -0.275161 1 Ar py
1246
10 0.194984 1 Ar px 11 -0.185423 1 Ar py
1248
1249
Vector 9 Occ=2.000000D+00 E=-4.961771D-01
1249
MO Center= 1.6D-17, -4.1D-17, 1.7D-16, r^2= 9.3D-01
1250
MO Center= -1.0D-16, 3.6D-17, 6.9D-16, r^2= 9.3D-01
1250
1251
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1251
1252
----- ------------ --------------- ----- ------------ ---------------
1252
17 -0.361826 1 Ar py 14 -0.306398 1 Ar py
1253
16 0.285838 1 Ar px 13 0.242050 1 Ar px
1254
11 -0.206472 1 Ar py 20 -0.164230 1 Ar py
1253
18 0.469753 1 Ar pz 15 0.397791 1 Ar pz
1254
12 0.268059 1 Ar pz 21 0.213217 1 Ar pz
1257
1256
Vector 10 Occ=0.000000D+00 E= 3.100687D-01
1258
MO Center= 1.9D-15, -6.6D-17, -3.7D-15, r^2= 3.7D+00
1257
MO Center= 3.3D-15, -9.9D-16, 1.8D-16, r^2= 3.7D+00
1259
1258
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1260
1259
----- ------------ --------------- ----- ------------ ---------------
1261
21 -1.330417 1 Ar pz 18 0.971218 1 Ar pz
1262
19 0.658040 1 Ar px 16 -0.480376 1 Ar px
1263
12 0.345262 1 Ar pz 9 0.254104 1 Ar pz
1264
10 -0.170771 1 Ar px
1260
19 1.479664 1 Ar px 16 -1.080170 1 Ar px
1261
10 -0.383994 1 Ar px 7 -0.282610 1 Ar px
1266
1263
Vector 11 Occ=0.000000D+00 E= 3.100687D-01
1267
MO Center= -2.7D-15, -1.6D-15, 3.2D-17, r^2= 3.7D+00
1264
MO Center= -4.5D-16, 6.1D-16, -7.8D-15, r^2= 3.7D+00
1268
1265
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1269
1266
----- ------------ --------------- ----- ------------ ---------------
1270
19 1.242870 1 Ar px 16 -0.907308 1 Ar px
1271
21 0.593543 1 Ar pz 20 0.555504 1 Ar py
1272
18 -0.433292 1 Ar pz 17 -0.405524 1 Ar py
1273
10 -0.322543 1 Ar px 7 -0.237383 1 Ar px
1274
12 -0.154033 1 Ar pz
1267
21 1.475492 1 Ar pz 18 -1.077125 1 Ar pz
1268
12 -0.382911 1 Ar pz 9 -0.281813 1 Ar pz
1276
1270
Vector 12 Occ=0.000000D+00 E= 3.100687D-01
1277
MO Center= 9.9D-16, 3.9D-16, 7.9D-16, r^2= 3.7D+00
1271
MO Center= -2.7D-15, -4.4D-15, 5.2D-15, r^2= 3.7D+00
1278
1272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1279
1273
----- ------------ --------------- ----- ------------ ---------------
1280
20 1.376387 1 Ar py 17 -1.004777 1 Ar py
1281
19 -0.477347 1 Ar px 11 -0.357192 1 Ar py
1282
16 0.348468 1 Ar px 21 -0.288619 1 Ar pz
1283
8 -0.262884 1 Ar py 18 0.210695 1 Ar pz
1274
20 -1.476713 1 Ar py 17 1.078016 1 Ar py
1275
11 0.383228 1 Ar py 8 0.282046 1 Ar py
1285
1277
Vector 13 Occ=0.000000D+00 E= 3.779677D-01
1286
MO Center= 1.2D-15, 2.2D-15, 2.4D-15, r^2= 2.3D+00
1278
MO Center= -9.1D-16, 6.9D-16, 6.9D-15, r^2= 2.3D+00
1287
1279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1288
1280
----- ------------ --------------- ----- ------------ ---------------
1289
1281
5 2.608427 1 Ar s 6 -2.270511 1 Ar s
1290
1282
4 -0.504175 1 Ar s 2 -0.310995 1 Ar s
1292
1284
Vector 14 Occ=0.000000D+00 E= 4.672461D-01
1293
MO Center= -9.1D-17, -5.7D-16, -1.5D-16, r^2= 1.4D+00
1285
MO Center= -2.1D-15, 3.2D-16, -2.8D-15, r^2= 1.4D+00
1294
1286
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1295
1287
----- ------------ --------------- ----- ------------ ---------------
1296
23 0.860877 1 Ar d -1 22 0.289715 1 Ar d -2
1297
33 0.193925 1 Ar d -1
1288
23 0.711287 1 Ar d -1 22 0.553490 1 Ar d -2
1289
33 0.160228 1 Ar d -1
1299
1291
Vector 15 Occ=0.000000D+00 E= 4.672461D-01
1300
MO Center= -4.9D-16, -8.7D-17, 2.3D-16, r^2= 1.4D+00
1292
MO Center= 4.6D-15, 1.8D-15, -3.9D-15, r^2= 1.4D+00
1301
1293
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1302
1294
----- ------------ --------------- ----- ------------ ---------------
1303
22 -0.802742 1 Ar d -2 25 0.316618 1 Ar d 1
1304
23 0.293458 1 Ar d -1 32 -0.180829 1 Ar d -2
1295
22 -0.632341 1 Ar d -2 23 0.409816 1 Ar d -1
1296
25 -0.328145 1 Ar d 1 24 -0.288506 1 Ar d 0
1297
26 0.271467 1 Ar d 2
1306
1299
Vector 16 Occ=0.000000D+00 E= 4.672461D-01
1307
MO Center= -8.7D-16, 9.1D-18, -9.8D-16, r^2= 1.4D+00
1300
MO Center= -4.7D-17, 1.4D-16, 2.9D-16, r^2= 1.4D+00
1308
1301
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1309
1302
----- ------------ --------------- ----- ------------ ---------------
1310
25 -0.841358 1 Ar d 1 22 -0.312476 1 Ar d -2
1311
35 -0.189528 1 Ar d 1
1303
25 -0.833664 1 Ar d 1 23 -0.261168 1 Ar d -1
1304
22 0.257723 1 Ar d -2 35 -0.187795 1 Ar d 1
1313
1306
Vector 17 Occ=0.000000D+00 E= 4.672461D-01
1314
MO Center= 4.9D-16, -6.9D-16, -9.7D-16, r^2= 1.4D+00
1307
MO Center= -1.1D-16, 3.0D-16, 1.1D-16, r^2= 1.4D+00
1315
1308
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1316
1309
----- ------------ --------------- ----- ------------ ---------------
1317
24 0.829224 1 Ar d 0 26 0.344902 1 Ar d 2
1318
34 0.186794 1 Ar d 0
1310
24 0.752746 1 Ar d 0 26 0.500912 1 Ar d 2
1311
34 0.169567 1 Ar d 0
1320
1313
Vector 18 Occ=0.000000D+00 E= 4.672461D-01
1321
MO Center= -4.8D-16, 2.5D-17, -1.9D-17, r^2= 1.4D+00
1314
MO Center= -2.1D-15, 1.4D-15, 1.4D-15, r^2= 1.4D+00
1322
1315
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1323
1316
----- ------------ --------------- ----- ------------ ---------------
1324
26 0.840562 1 Ar d 2 24 -0.349449 1 Ar d 0
1325
36 0.189349 1 Ar d 2
1317
26 -0.699531 1 Ar d 2 24 0.425970 1 Ar d 0
1318
23 0.300435 1 Ar d -1 22 -0.226275 1 Ar d -2
1319
36 -0.157579 1 Ar d 2
1327
1321
Vector 19 Occ=0.000000D+00 E= 1.610768D+00
1328
MO Center= 1.3D-15, -4.7D-16, -2.6D-15, r^2= 1.1D+00
1322
MO Center= 1.7D-15, -6.9D-15, 2.2D-15, r^2= 1.1D+00
1329
1323
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1330
1324
----- ------------ --------------- ----- ------------ ---------------
1331
28 -1.175294 1 Ar d -1 23 1.067306 1 Ar d -1
1332
33 -0.205909 1 Ar d -1
1325
28 -1.156099 1 Ar d -1 23 1.049874 1 Ar d -1
1326
30 -0.212845 1 Ar d 1 33 -0.202546 1 Ar d -1
1327
25 0.193288 1 Ar d 1
1334
1329
NWChem RI-MP2 Module
1335
1330
--------------------
1339
Corr_Mk_Ref: MO vectors './Ar_b2plyp_cc-vqz.movecs' don't exist or aren't converged.
1334
Corr_Mk_Ref: MO vectors '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_b2plyp_cc-vqz.movecs' don't exist or aren't converged.
1340
1335
DFT Reference Information:
1341
File: './Ar_b2plyp_cc-vqz.movecs'
1336
File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_b2plyp_cc-vqz.movecs'
1343
1338
Size (AOxMO): 59 x 59
1344
1339
Total Occ: 18.00
1357
1352
Type of storage for MO integrals 'EAF library'
1359
1354
Transformation block size 9, requiring 1 integral passes.
1360
XForm_3cInts: Completed 1: 9 pass. @Fri Aug 6 15:50:38 2010
1355
XForm_3cInts: Completed 1: 9 pass. @Tue Oct 26 20:12:22 2010
1361
1356
Energy evaluation using block sizes 9 9
1362
RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Aug 6 15:50:38 2010
1363
RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Aug 6 15:50:38 2010
1364
RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Aug 6 15:50:38 2010
1365
RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Aug 6 15:50:38 2010
1357
RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Tue Oct 26 20:12:22 2010
1358
RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Tue Oct 26 20:12:22 2010
1359
RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Tue Oct 26 20:12:22 2010
1360
RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Tue Oct 26 20:12:22 2010
1368
1363
-------------------------------------------
1369
DFT energy -527.351972237760
1364
DFT energy -527.351972237759
1370
1365
Unscaled MP2 energy -0.339941481636
1371
Total DFT+MP2 energy -527.443756437802
1366
Total DFT+MP2 energy -527.443756437801
1372
1367
-------------------------------------------
1374
1369
-----------------------
1375
1370
Performance information
1376
1371
-----------------------
1378
Timer overhead = 4.00D-07 seconds/call
1373
Timer overhead = 5.00D-07 seconds/call
1380
1375
Nr. of calls CPU time (s) Wall time (s) GFlops
1381
1376
--------------- ------------------- ------------------------------ -------------------
1382
1377
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
1383
Overall 1 1 1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0
1384
3c integr 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0
1385
Energy 1 1 1 9.00E-3 1.00E-2 1.10E-2 1.10E-2 1.10E-2 1.10E-2 1.10E-2 0.0 0.0 0.0
1386
3c integr 1 1 1 9.30E-2 0.11 0.14 9.35E-2 0.11 0.14 0.14 0.0 0.0 0.0
1387
First 2/3 3 3 3 1.00E-3 2.25E-3 3.00E-3 1.61E-3 2.24E-3 2.57E-3 8.57E-4 0.0 0.0 0.0
1388
Final 1/3 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.49E-3 3.49E-3 3.49E-3 3.49E-3 0.0 0.0 0.0
1389
Write 3c 1 1 1 0.0 0.0 0.0 3.07E-4 4.07E-4 4.44E-4 4.44E-4 0.0 0.0 0.0
1390
Read 3c i 1 1 1 0.0 0.0 0.0 1.34E-4 1.71E-4 1.88E-4 1.88E-4 0.0 0.0 0.0
1391
Fitting b 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.58E-2 2.58E-2 2.58E-2 2.58E-2 0.0 0.0 0.0
1392
Schwarz i 1 1 1 9.20E-2 0.10 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0
1393
Form 4ci 1 1 1 8.00E-3 8.00E-3 8.00E-3 7.74E-3 7.74E-3 7.74E-3 7.74E-3 0.0 0.0 0.0
1394
Form A & 1 1 1 1.00E-3 1.00E-3 1.00E-3 9.76E-4 9.76E-4 9.76E-4 9.76E-4 0.0 0.0 0.0
1395
Denominat 1 1 1 0.0 0.0 0.0 4.66E-4 4.67E-4 4.68E-4 4.68E-4 0.0 0.0 0.0
1396
Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 2.50E-5 2.97E-4 5.25E-4 5.25E-4 0.0 0.0 0.0
1378
Overall 1 1 1 2.0 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0
1379
3c integr 1 1 1 0.13 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0
1380
Energy 1 1 1 9.00E-3 9.50E-3 1.00E-2 1.10E-2 1.10E-2 1.10E-2 1.10E-2 0.0 0.0 0.0
1381
3c integr 1 1 1 9.20E-2 0.11 0.14 9.33E-2 0.11 0.14 0.14 0.0 0.0 0.0
1382
First 2/3 3 3 3 2.00E-3 2.75E-3 3.00E-3 1.61E-3 2.20E-3 2.43E-3 8.11E-4 0.0 0.0 0.0
1383
Final 1/3 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.50E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0
1384
Write 3c 1 1 1 0.0 2.50E-4 1.00E-3 3.72E-4 4.92E-4 5.38E-4 5.38E-4 0.0 0.0 0.0
1385
Read 3c i 1 1 1 0.0 0.0 0.0 1.32E-4 1.72E-4 1.89E-4 1.89E-4 0.0 0.0 0.0
1386
Fitting b 1 1 1 2.20E-2 2.35E-2 2.50E-2 2.58E-2 2.58E-2 2.58E-2 2.58E-2 0.0 0.0 0.0
1387
Schwarz i 1 1 1 7.00E-2 8.57E-2 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0
1388
Form 4ci 1 1 1 7.00E-3 7.00E-3 7.00E-3 7.81E-3 7.81E-3 7.81E-3 7.81E-3 0.0 0.0 0.0
1389
Form A & 1 1 1 1.00E-3 1.00E-3 1.00E-3 9.13E-4 9.14E-4 9.14E-4 9.14E-4 0.0 0.0 0.0
1390
Denominat 1 1 1 0.0 0.0 0.0 4.66E-4 4.81E-4 5.25E-4 5.25E-4 0.0 0.0 0.0
1391
Pair Ener 1 1 1 0.0 7.50E-4 1.00E-3 3.18E-4 3.73E-4 5.20E-4 5.20E-4 0.0 0.0 0.0
1398
1393
The average no. of pstat calls per process was 1.60D+01
1399
with a timing overhead of 6.40D-06s
1394
with a timing overhead of 8.00D-06s
1402
1397
Task times cpu: 2.1s wall: 2.1s
1453
1448
AUTHORS & CONTRIBUTORS
1454
1449
----------------------
1455
1450
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1456
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1451
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, #avail 536870912.000000
1457
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J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
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R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
1459
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1460
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1454
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
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V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1456
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1461
1457
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1462
1458
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
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1459
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,