433
437
2-e energy = 88.305556
437
441
Time after variat. SCF: 0.1
438
442
Time prior to 1st pass: 0.1
440
444
Grid_pts file = ./ch3f_notrans_cosmo.gridpts.0
441
445
Record size in doubles = 12289 No. of grid_pts per rec = 3070
442
Max. records in memory = 18 Max. recs in file = 76196
446
Max. records in memory = 18 Max. recs in file = 20154
448
Grid integrated density: 17.999997622774
449
Requested integration accuracy: 0.10E-06
445
451
Memory utilization after 1st SCF pass:
446
Heap Space remaining (MW): 12.88 12883928
452
Heap Space remaining (MW): 12.88 12883771
447
453
Stack Space remaining (MW): 13.11 13106861
449
455
convergence iter energy DeltaE RMS-Dens Diis-err time
450
456
---------------- ----- ----------------- --------- --------- --------- ------
452
d= 0,ls=0.0,diis 1 -139.7045874889 -1.77D+02 1.78D-02 5.05D-01 0.2
453
d= 0,ls=0.0,diis 2 -139.6932261800 1.14D-02 1.02D-02 6.68D-01 0.4
454
d= 0,ls=0.0,diis 3 -139.7494354640 -5.62D-02 1.59D-03 3.42D-02 0.5
455
d= 0,ls=0.0,diis 4 -139.7513770317 -1.94D-03 6.05D-04 1.59D-03 0.7
456
d= 0,ls=0.0,diis 5 -139.7515473826 -1.70D-04 1.23D-04 7.02D-05 0.8
457
d= 0,ls=0.0,diis 6 -139.7515542172 -6.83D-06 5.16D-06 8.52D-08 1.0
458
d= 0,ls=0.0,diis 7 -139.7515542265 -9.25D-09 3.75D-07 1.74D-10 1.1
458
d= 0,ls=0.0,diis 1 -139.7045924320 -1.77D+02 1.78D-02 5.05D-01 0.5
459
Grid integrated density: 17.999997670780
460
Requested integration accuracy: 0.10E-06
461
d= 0,ls=0.0,diis 2 -139.6932236763 1.14D-02 1.02D-02 6.68D-01 0.9
462
d= 0,ls=0.0,diis 3 -139.7494357175 -5.62D-02 1.59D-03 3.42D-02 1.2
463
d= 0,ls=0.0,diis 4 -139.7513769997 -1.94D-03 6.05D-04 1.59D-03 1.6
464
d= 0,ls=0.0,diis 5 -139.7515473797 -1.70D-04 1.23D-04 7.02D-05 1.9
466
d= 0,ls=0.0,diis 6 -139.7515542175 -6.84D-06 5.14D-06 8.51D-08 2.3
467
d= 0,ls=0.0,diis 7 -139.7515542267 -9.24D-09 3.97D-07 1.74D-10 2.7
460
469
Memory utilization after 1st SCF pass:
461
Heap Space remaining (MW): 12.88 12883928
470
Heap Space remaining (MW): 12.88 12883477
462
471
Stack Space remaining (MW): 13.11 13106861
464
473
convergence iter energy DeltaE RMS-Dens Diis-err time
465
474
---------------- ----- ----------------- --------- --------- --------- ------
466
475
COSMO solvation phase
467
d= 0,ls=0.0,diis 1 -139.7567615141 -5.21D-03 2.73D-03 2.13D-03 1.4
468
d= 0,ls=0.0,diis 2 -139.7573386758 -5.77D-04 5.12D-04 1.66D-03 1.6
469
d= 0,ls=0.0,diis 3 -139.7574477137 -1.09D-04 1.61D-04 2.50D-04 1.9
470
d= 0,ls=0.0,diis 4 -139.7574625157 -1.48D-05 4.78D-05 5.41D-06 2.1
471
d= 0,ls=0.0,diis 5 -139.7574628037 -2.88D-07 1.62D-05 1.77D-06 2.4
472
d= 0,ls=0.0,diis 6 -139.7574629888 -1.85D-07 7.30D-07 1.24D-09 2.6
473
d= 0,ls=0.0,diis 7 -139.7574629915 -2.68D-09 6.73D-08 6.02D-12 2.9
476
Total DFT energy = -139.757462991513
477
One electron energy = -266.797214991109
478
Coulomb energy = 106.569728367418
479
Exchange-Corr. energy = -17.043435987303
476
d= 0,ls=0.0,diis 1 -139.7564685589 -4.91D-03 2.64D-03 1.98D-03 3.0
477
d= 0,ls=0.0,diis 2 -139.7570061330 -5.38D-04 4.96D-04 1.56D-03 3.4
478
d= 0,ls=0.0,diis 3 -139.7571084727 -1.02D-04 1.52D-04 2.29D-04 3.8
479
d= 0,ls=0.0,diis 4 -139.7571221916 -1.37D-05 4.58D-05 4.97D-06 4.2
480
d= 0,ls=0.0,diis 5 -139.7571226129 -4.21D-07 1.56D-05 1.64D-06 4.6
481
d= 0,ls=0.0,diis 6 -139.7571228053 -1.92D-07 6.78D-07 1.18D-09 4.9
482
d= 0,ls=0.0,diis 7 -139.7571228058 -5.76D-10 4.90D-08 5.07D-12 5.3
485
Total DFT energy = -139.757122805827
486
One electron energy = -266.760482459518
487
Coulomb energy = 106.564725847603
488
Exchange-Corr. energy = -17.043245776233
480
489
Nuclear repulsion energy = 37.417402594906
482
Numeric. integr. density = 18.000000076258
491
Numeric. integr. density = 18.000000076873
484
Total iterative time = 2.8s
493
Total iterative time = 5.2s
487
496
COSMO solvation results
488
497
-----------------------
490
gas phase energy = -139.7515542265
491
sol phase energy = -139.7574629915
492
(electrostatic) solvation energy = 0.0059087650 ( 3.71 kcal/mol)
499
gas phase energy = -139.7515542267
500
sol phase energy = -139.7571228058
501
(electrostatic) solvation energy = 0.0055685791 ( 3.49 kcal/mol)
494
503
DFT Final Molecular Orbital Analysis
495
504
------------------------------------
497
Vector 1 Occ=2.000000D+00 E=-2.464856D+01
498
MO Center= -5.5D-09, -3.9D-11, 1.4D+00, r^2= 1.2D-02
499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
500
----- ------------ --------------- ----- ------------ ---------------
501
14 0.547666 2 F s 15 0.471991 2 F s
503
Vector 2 Occ=2.000000D+00 E=-1.023365D+01
504
MO Center= 2.6D-07, 5.1D-10, 1.8D-04, r^2= 2.8D-02
505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
506
----- ------------ --------------- ----- ------------ ---------------
507
1 0.562835 1 C s 2 0.464022 1 C s
509
Vector 3 Occ=2.000000D+00 E=-1.197538D+00
510
MO Center= -1.4D-05, 7.3D-09, 1.2D+00, r^2= 4.2D-01
511
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
512
----- ------------ --------------- ----- ------------ ---------------
513
19 0.575377 2 F s 23 0.461304 2 F s
516
Vector 4 Occ=2.000000D+00 E=-7.009851D-01
517
MO Center= 1.5D-04, 4.9D-07, 1.2D-01, r^2= 1.3D+00
518
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
519
----- ------------ --------------- ----- ------------ ---------------
520
6 0.466516 1 C s 10 0.311180 1 C s
521
23 -0.221528 2 F s 19 -0.191536 2 F s
524
Vector 5 Occ=2.000000D+00 E=-4.857867D-01
525
MO Center= 1.4D-02, 1.6D-05, 8.7D-01, r^2= 1.3D+00
526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
527
----- ------------ --------------- ----- ------------ ---------------
528
22 0.355230 2 F pz 26 0.328044 2 F pz
529
18 0.248962 2 F pz 9 -0.244002 1 C pz
532
Vector 6 Occ=2.000000D+00 E=-4.849067D-01
533
MO Center= 9.1D-02, 8.0D-05, 5.0D-01, r^2= 1.4D+00
534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
535
----- ------------ --------------- ----- ------------ ---------------
536
20 0.274789 2 F px 7 0.265595 1 C px
537
24 0.246964 2 F px 16 0.193526 2 F px
538
11 0.172501 1 C px 3 0.168074 1 C px
540
Vector 7 Occ=2.000000D+00 E=-4.848611D-01
541
MO Center= -1.0D-01, -9.6D-05, 5.0D-01, r^2= 1.4D+00
542
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
543
----- ------------ --------------- ----- ------------ ---------------
544
21 0.275090 2 F py 8 0.265794 1 C py
545
25 0.247207 2 F py 17 0.193735 2 F py
546
12 0.172818 1 C py 4 0.168175 1 C py
548
Vector 8 Occ=2.000000D+00 E=-3.448549D-01
549
MO Center= 1.3D-01, 7.3D-05, 6.9D-01, r^2= 1.5D+00
550
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
551
----- ------------ --------------- ----- ------------ ---------------
552
24 0.379096 2 F px 20 0.354779 2 F px
553
16 0.256621 2 F px 28 -0.224185 3 H s
556
Vector 9 Occ=2.000000D+00 E=-3.447813D-01
557
MO Center= -1.3D-01, -7.3D-05, 6.9D-01, r^2= 1.5D+00
558
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
559
----- ------------ --------------- ----- ------------ ---------------
560
25 0.379100 2 F py 21 0.354693 2 F py
561
17 0.256570 2 F py 8 -0.206219 1 C py
562
31 -0.193695 4 H s 34 0.193756 5 H s
564
Vector 10 Occ=0.000000D+00 E= 6.128585D-02
565
MO Center= 3.6D-03, 7.3D-06, -3.8D-01, r^2= 4.7D+00
566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
567
----- ------------ --------------- ----- ------------ ---------------
568
10 1.813941 1 C s 29 -0.915809 3 H s
569
32 -0.910640 4 H s 35 -0.910630 5 H s
570
13 -0.507978 1 C pz 6 0.182670 1 C s
572
Vector 11 Occ=0.000000D+00 E= 1.010151D-01
573
MO Center= 8.2D-04, 5.5D-07, 3.6D-02, r^2= 2.3D+00
574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
575
----- ------------ --------------- ----- ------------ ---------------
576
13 1.057182 1 C pz 10 0.822484 1 C s
577
23 -0.826105 2 F s 26 0.498499 2 F pz
578
9 0.274338 1 C pz 22 0.211786 2 F pz
579
6 0.194522 1 C s 29 -0.172201 3 H s
580
19 -0.169815 2 F s 32 -0.167657 4 H s
582
Vector 12 Occ=0.000000D+00 E= 1.201350D-01
583
MO Center= 7.3D-01, 7.3D-04, -4.8D-01, r^2= 4.3D+00
584
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
585
----- ------------ --------------- ----- ------------ ---------------
586
29 1.982371 3 H s 11 -1.079116 1 C px
587
32 -0.995435 4 H s 35 -0.993734 5 H s
588
7 -0.253986 1 C px 3 -0.176378 1 C px
590
Vector 13 Occ=0.000000D+00 E= 1.202828D-01
591
MO Center= -7.3D-01, -7.3D-04, -4.8D-01, r^2= 4.3D+00
592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
593
----- ------------ --------------- ----- ------------ ---------------
594
32 -1.719155 4 H s 35 1.720144 5 H s
595
12 1.077889 1 C py 8 0.253655 1 C py
598
Vector 14 Occ=0.000000D+00 E= 3.128252D-01
599
MO Center= -2.2D-01, 1.6D-04, 4.5D-03, r^2= 2.9D+00
600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
601
----- ------------ --------------- ----- ------------ ---------------
602
11 1.588433 1 C px 28 -1.310541 3 H s
603
31 0.653658 4 H s 34 0.654489 5 H s
604
24 -0.269661 2 F px 29 0.203911 3 H s
606
Vector 15 Occ=0.000000D+00 E= 3.130181D-01
607
MO Center= 2.2D-01, -1.6D-04, 4.5D-03, r^2= 2.9D+00
608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
609
----- ------------ --------------- ----- ------------ ---------------
610
12 1.589741 1 C py 31 -1.134176 4 H s
611
34 1.133694 5 H s 25 -0.269658 2 F py
612
32 0.173832 4 H s 35 -0.173759 5 H s
614
Vector 16 Occ=0.000000D+00 E= 4.319362D-01
615
MO Center= -8.8D-05, -2.4D-08, -1.2D-02, r^2= 2.0D+00
616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
617
----- ------------ --------------- ----- ------------ ---------------
618
13 1.222030 1 C pz 9 -0.792966 1 C pz
619
6 -0.517946 1 C s 28 0.405171 3 H s
620
31 0.406956 4 H s 34 0.406958 5 H s
621
10 -0.368505 1 C s 23 -0.311300 2 F s
622
5 -0.270327 1 C pz 22 -0.235515 2 F pz
624
Vector 17 Occ=0.000000D+00 E= 4.835035D-01
625
MO Center= 8.3D-05, -3.1D-07, -1.3D-01, r^2= 2.5D+00
626
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
627
----- ------------ --------------- ----- ------------ ---------------
628
10 1.809558 1 C s 28 -1.166944 3 H s
629
31 -1.166953 4 H s 34 -1.166953 5 H s
630
9 -0.467894 1 C pz 23 -0.438845 2 F s
631
29 0.261320 3 H s 32 0.253189 4 H s
632
35 0.253186 5 H s 6 0.205504 1 C s
634
Vector 18 Occ=0.000000D+00 E= 5.650195D-01
635
MO Center= 2.6D-01, 4.8D-05, -2.2D-01, r^2= 3.0D+00
636
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
637
----- ------------ --------------- ----- ------------ ---------------
638
29 1.934744 3 H s 11 -1.917660 1 C px
639
7 1.045199 1 C px 32 -0.968104 4 H s
640
35 -0.967801 5 H s 28 -0.528437 3 H s
641
3 0.273456 1 C px 31 0.268086 4 H s
644
Vector 19 Occ=0.000000D+00 E= 5.650730D-01
645
MO Center= -2.6D-01, -4.7D-05, -2.2D-01, r^2= 3.0D+00
646
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
647
----- ------------ --------------- ----- ------------ ---------------
648
12 1.916794 1 C py 32 -1.675916 4 H s
649
35 1.676090 5 H s 8 -1.045251 1 C py
650
31 0.460494 4 H s 34 -0.460546 5 H s
506
Vector 1 Occ=2.000000D+00 E=-2.464670D+01
507
MO Center= 8.7D-08, -6.7D-14, 1.4D+00, r^2= 1.2D-02
508
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
509
----- ------------ --------------- ----- ------------ ---------------
510
14 0.547666 2 F s 15 0.471992 2 F s
512
Vector 2 Occ=2.000000D+00 E=-1.023266D+01
513
MO Center= 1.0D-10, 6.2D-14, 1.8D-04, r^2= 2.8D-02
514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
515
----- ------------ --------------- ----- ------------ ---------------
516
1 0.562836 1 C s 2 0.464022 1 C s
518
Vector 3 Occ=2.000000D+00 E=-1.195662D+00
519
MO Center= 7.9D-05, -5.9D-12, 1.2D+00, r^2= 4.2D-01
520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
521
----- ------------ --------------- ----- ------------ ---------------
522
19 0.575338 2 F s 23 0.461120 2 F s
525
Vector 4 Occ=2.000000D+00 E=-6.998006D-01
526
MO Center= -9.9D-05, 4.7D-10, 1.2D-01, r^2= 1.3D+00
527
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
528
----- ------------ --------------- ----- ------------ ---------------
529
6 0.466561 1 C s 10 0.310951 1 C s
530
23 -0.221377 2 F s 19 -0.191589 2 F s
533
Vector 5 Occ=2.000000D+00 E=-4.841252D-01
534
MO Center= -1.5D-02, -2.4D-09, 8.7D-01, r^2= 1.3D+00
535
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
536
----- ------------ --------------- ----- ------------ ---------------
537
22 0.355278 2 F pz 26 0.327691 2 F pz
538
18 0.248978 2 F pz 9 -0.244220 1 C pz
541
Vector 6 Occ=2.000000D+00 E=-4.834583D-01
542
MO Center= -1.1D-01, -6.6D-08, 5.0D-01, r^2= 1.4D+00
543
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
544
----- ------------ --------------- ----- ------------ ---------------
545
21 0.273753 2 F py 8 0.266490 1 C py
546
25 0.245590 2 F py 17 0.192738 2 F py
547
12 0.172980 1 C py 4 0.168697 1 C py
549
Vector 7 Occ=2.000000D+00 E=-4.834523D-01
550
MO Center= 1.2D-01, 6.8D-08, 5.0D-01, r^2= 1.4D+00
551
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
552
----- ------------ --------------- ----- ------------ ---------------
553
20 0.273486 2 F px 7 0.266299 1 C px
554
24 0.245349 2 F px 16 0.192549 2 F px
555
11 0.172622 1 C px 3 0.168548 1 C px
557
Vector 8 Occ=2.000000D+00 E=-3.432812D-01
558
MO Center= 1.3D-01, 1.6D-06, 7.0D-01, r^2= 1.5D+00
559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
560
----- ------------ --------------- ----- ------------ ---------------
561
24 0.379896 2 F px 20 0.355852 2 F px
562
16 0.257362 2 F px 28 -0.223900 3 H s
565
Vector 9 Occ=2.000000D+00 E=-3.432756D-01
566
MO Center= -1.3D-01, -1.6D-06, 7.0D-01, r^2= 1.5D+00
567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
568
----- ------------ --------------- ----- ------------ ---------------
569
25 0.379864 2 F py 21 0.355807 2 F py
570
17 0.257331 2 F py 8 -0.204761 1 C py
571
31 -0.193888 4 H s 34 0.193889 5 H s
573
Vector 10 Occ=0.000000D+00 E= 6.244533D-02
574
MO Center= 1.9D-03, 1.7D-09, -3.8D-01, r^2= 4.7D+00
575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
576
----- ------------ --------------- ----- ------------ ---------------
577
10 1.817492 1 C s 29 -0.913661 3 H s
578
32 -0.911961 4 H s 35 -0.911961 5 H s
579
13 -0.504847 1 C pz 6 0.183283 1 C s
581
Vector 11 Occ=0.000000D+00 E= 1.024614D-01
582
MO Center= -1.1D-03, 7.8D-10, 3.9D-02, r^2= 2.3D+00
583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
584
----- ------------ --------------- ----- ------------ ---------------
585
13 1.058473 1 C pz 23 -0.826638 2 F s
586
10 0.817422 1 C s 26 0.498502 2 F pz
587
9 0.274556 1 C pz 22 0.212092 2 F pz
588
6 0.194232 1 C s 19 -0.169600 2 F s
589
32 -0.169159 4 H s 35 -0.169159 5 H s
591
Vector 12 Occ=0.000000D+00 E= 1.212470D-01
592
MO Center= 7.3D-01, 4.7D-07, -4.8D-01, r^2= 4.3D+00
593
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
594
----- ------------ --------------- ----- ------------ ---------------
595
29 1.983657 3 H s 11 -1.078085 1 C px
596
32 -0.992275 4 H s 35 -0.992274 5 H s
597
7 -0.254422 1 C px 3 -0.176488 1 C px
599
Vector 13 Occ=0.000000D+00 E= 1.213471D-01
600
MO Center= -7.3D-01, -4.8D-07, -4.8D-01, r^2= 4.3D+00
601
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
602
----- ------------ --------------- ----- ------------ ---------------
603
32 1.718475 4 H s 35 -1.718476 5 H s
604
12 -1.079283 1 C py 8 -0.254352 1 C py
607
Vector 14 Occ=0.000000D+00 E= 3.140054D-01
608
MO Center= 2.2D-01, 3.1D-08, 4.2D-03, r^2= 2.9D+00
609
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
610
----- ------------ --------------- ----- ------------ ---------------
611
12 1.587685 1 C py 31 -1.134116 4 H s
612
34 1.134116 5 H s 25 -0.270016 2 F py
613
32 0.176984 4 H s 35 -0.176984 5 H s
615
Vector 15 Occ=0.000000D+00 E= 3.142512D-01
616
MO Center= -2.2D-01, -3.1D-08, 4.1D-03, r^2= 2.9D+00
617
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
618
----- ------------ --------------- ----- ------------ ---------------
619
11 1.587365 1 C px 28 -1.311030 3 H s
620
31 0.654096 4 H s 34 0.654096 5 H s
621
24 -0.269973 2 F px 29 0.204365 3 H s
623
Vector 16 Occ=0.000000D+00 E= 4.333688D-01
624
MO Center= 4.1D-04, -2.2D-11, -1.3D-02, r^2= 2.0D+00
625
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
626
----- ------------ --------------- ----- ------------ ---------------
627
13 1.221900 1 C pz 9 -0.791867 1 C pz
628
6 -0.518050 1 C s 28 0.410159 3 H s
629
31 0.407710 4 H s 34 0.407710 5 H s
630
10 -0.372767 1 C s 23 -0.310720 2 F s
631
5 -0.270134 1 C pz 22 -0.235487 2 F pz
633
Vector 17 Occ=0.000000D+00 E= 4.845898D-01
634
MO Center= -1.7D-03, 5.2D-11, -1.3D-01, r^2= 2.5D+00
635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
636
----- ------------ --------------- ----- ------------ ---------------
637
10 1.803328 1 C s 28 -1.163852 3 H s
638
31 -1.166704 4 H s 34 -1.166704 5 H s
639
9 -0.469549 1 C pz 23 -0.439792 2 F s
640
29 0.257282 3 H s 32 0.257541 4 H s
641
35 0.257541 5 H s 6 0.206230 1 C s
643
Vector 18 Occ=0.000000D+00 E= 5.661358D-01
644
MO Center= -2.6D-01, 1.7D-07, -2.2D-01, r^2= 3.0D+00
645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
646
----- ------------ --------------- ----- ------------ ---------------
647
12 1.918098 1 C py 32 -1.676755 4 H s
648
35 1.676754 5 H s 8 -1.045171 1 C py
649
31 0.459899 4 H s 34 -0.459898 5 H s
652
Vector 19 Occ=0.000000D+00 E= 5.661719D-01
653
MO Center= 2.6D-01, -1.7D-07, -2.2D-01, r^2= 3.0D+00
654
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
655
----- ------------ --------------- ----- ------------ ---------------
656
29 -1.936119 3 H s 11 1.919380 1 C px
657
7 -1.045074 1 C px 32 0.967441 4 H s
658
35 0.967442 5 H s 28 0.529532 3 H s
659
3 -0.273433 1 C px 31 -0.265365 4 H s
963
990
solution for large scale molecular simulations"
964
991
Comput. Phys. Commun. 181, 1477 (2010)
965
992
doi:10.1016/j.cpc.2010.04.018
967
994
AUTHORS & CONTRIBUTORS
968
995
----------------------
969
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
970
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
971
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
972
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
973
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
974
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
975
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
976
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
977
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
978
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
979
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
980
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
981
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
996
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
997
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
998
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
999
F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
1000
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein,
1001
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
1002
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
1003
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
1004
H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
1005
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
1006
H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
1007
A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
1008
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
1009
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
983
Total times cpu: 6.0s wall: 8.1s
1012
Total times cpu: 14.0s wall: 17.7s