416
419
iter energy gnorm gmax time
417
420
----- ------------------- --------- --------- --------
418
421
1 -139.0051758149 6.86D-01 2.77D-01 0.1
419
2 -139.0318895873 2.35D-01 7.36D-02 0.2
420
3 -139.0351245959 1.29D-02 4.31D-03 0.2
421
4 -139.0351385944 5.42D-05 1.73D-05 0.2
422
5 -139.0351385947 3.48D-08 9.69D-09 0.2
422
2 -139.0318894352 2.35D-01 7.36D-02 0.1
423
3 -139.0351244370 1.29D-02 4.31D-03 0.1
424
4 -139.0351384349 5.42D-05 1.73D-05 0.1
425
427
Final RHF results
426
428
------------------
428
Total SCF energy = -139.035138594676
429
One-electron energy = -266.442631170392
430
Two-electron energy = 89.990090004815
430
Total SCF energy = -139.035138434903
431
One-electron energy = -266.442685344957
432
Two-electron energy = 89.990144339154
431
433
Nuclear repulsion energy = 37.417402570901
433
Time for solution = 0.2s
435
Time for solution = 0.1s
436
438
Final eigenvalues
437
439
-----------------
460
462
ROHF Final Molecular Orbital Analysis
461
463
-------------------------------------
463
Vector 2 Occ=2.000000D+00 E=-1.131290D+01
464
MO Center= -2.0D-12, -2.0D-12, 6.3D-01, r^2= 2.7D-02
465
Vector 2 Occ=2.000000D+00 E=-1.131289D+01
466
MO Center= -3.5D-11, -3.5D-11, 6.3D-01, r^2= 2.7D-02
465
467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
466
468
----- ------------ --------------- ----- ------------ ---------------
467
469
1 0.563407 1 C s 2 0.466570 1 C s
469
Vector 3 Occ=2.000000D+00 E=-1.583262D+00
470
MO Center= 3.6D-10, 3.6D-10, -6.0D-01, r^2= 4.1D-01
471
Vector 3 Occ=2.000000D+00 E=-1.583260D+00
472
MO Center= -4.0D-09, -4.0D-09, -6.0D-01, r^2= 4.1D-01
471
473
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
472
474
----- ------------ --------------- ----- ------------ ---------------
473
19 0.584294 2 F s 23 0.481389 2 F s
475
19 0.584294 2 F s 23 0.481391 2 F s
474
476
15 -0.199779 2 F s
476
Vector 4 Occ=2.000000D+00 E=-9.619523D-01
477
MO Center= -4.9D-10, -4.9D-10, 5.4D-01, r^2= 1.3D+00
478
Vector 4 Occ=2.000000D+00 E=-9.619484D-01
479
MO Center= -4.8D-08, -4.8D-08, 5.4D-01, r^2= 1.3D+00
478
480
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
479
481
----- ------------ --------------- ----- ------------ ---------------
480
6 0.458291 1 C s 10 0.323895 1 C s
481
23 -0.208989 2 F s 19 -0.170807 2 F s
482
6 0.458291 1 C s 10 0.323892 1 C s
483
23 -0.208988 2 F s 19 -0.170805 2 F s
482
484
2 -0.169340 1 C s
484
Vector 5 Occ=2.000000D+00 E=-6.941620D-01
486
Vector 5 Occ=2.000000D+00 E=-6.941600D-01
487
MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00
488
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
489
----- ------------ --------------- ----- ------------ ---------------
490
20 0.246032 2 F px 21 -0.246032 2 F py
491
24 0.215812 2 F px 25 -0.215812 2 F py
492
16 0.162597 2 F px 17 -0.162597 2 F py
493
7 0.160413 1 C px 8 -0.160413 1 C py
495
Vector 6 Occ=2.000000D+00 E=-6.941600D-01
485
496
MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00
486
497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
487
498
----- ------------ --------------- ----- ------------ ---------------
488
20 0.246031 2 F px 21 0.246031 2 F py
489
24 0.215810 2 F px 25 0.215810 2 F py
490
16 0.162596 2 F px 17 0.162596 2 F py
499
20 0.246032 2 F px 21 0.246032 2 F py
500
24 0.215812 2 F px 25 0.215812 2 F py
501
16 0.162597 2 F px 17 0.162597 2 F py
491
502
7 0.160413 1 C px 8 0.160413 1 C py
493
Vector 6 Occ=2.000000D+00 E=-6.941620D-01
494
MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00
495
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
496
----- ------------ --------------- ----- ------------ ---------------
497
21 0.246031 2 F py 20 -0.246031 2 F px
498
25 0.215810 2 F py 24 -0.215810 2 F px
499
17 0.162596 2 F py 16 -0.162596 2 F px
500
8 0.160413 1 C py 7 -0.160413 1 C px
502
Vector 7 Occ=2.000000D+00 E=-6.589184D-01
503
MO Center= -5.3D-09, -5.3D-09, -2.4D-01, r^2= 1.3D+00
504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
505
----- ------------ --------------- ----- ------------ ---------------
506
22 0.365896 2 F pz 26 0.338438 2 F pz
507
9 -0.250941 1 C pz 18 0.237370 2 F pz
509
Vector 8 Occ=2.000000D+00 E=-5.310436D-01
504
Vector 7 Occ=2.000000D+00 E=-6.589159D-01
505
MO Center= -1.8D-07, -1.8D-07, -2.4D-01, r^2= 1.3D+00
506
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
507
----- ------------ --------------- ----- ------------ ---------------
508
22 0.365895 2 F pz 26 0.338440 2 F pz
509
9 -0.250942 1 C pz 18 0.237370 2 F pz
511
Vector 8 Occ=2.000000D+00 E=-5.310420D-01
510
512
MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00
511
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
512
514
----- ------------ --------------- ----- ------------ ---------------
513
28 0.256387 3 H s 25 -0.233103 2 F py
514
24 -0.233103 2 F px 21 -0.217868 2 F py
515
20 -0.217868 2 F px 8 0.181592 1 C py
518
Vector 9 Occ=2.000000D+00 E=-5.310436D-01
515
28 0.256390 3 H s 24 -0.233102 2 F px
516
25 -0.233102 2 F py 20 -0.217866 2 F px
517
21 -0.217866 2 F py 7 0.181595 1 C px
520
Vector 9 Occ=2.000000D+00 E=-5.310419D-01
519
521
MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00
520
522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
521
523
----- ------------ --------------- ----- ------------ ---------------
522
24 0.233103 2 F px 25 -0.233103 2 F py
523
34 0.222038 5 H s 31 -0.222037 4 H s
524
20 0.217868 2 F px 21 -0.217868 2 F py
525
7 -0.181592 1 C px 8 0.181591 1 C py
527
Vector 10 Occ=0.000000D+00 E= 1.544859D-01
528
MO Center= 7.7D-08, 7.7D-08, 1.2D+00, r^2= 5.0D+00
529
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
530
----- ------------ --------------- ----- ------------ ---------------
531
10 2.052187 1 C s 29 -0.987348 3 H s
532
35 -0.987348 5 H s 32 -0.987348 4 H s
535
Vector 11 Occ=0.000000D+00 E= 2.153529D-01
524
24 -0.233102 2 F px 25 0.233102 2 F py
525
31 0.222040 4 H s 34 -0.222040 5 H s
526
20 -0.217866 2 F px 21 0.217866 2 F py
527
7 0.181595 1 C px 8 -0.181595 1 C py
529
Vector 10 Occ=0.000000D+00 E= 1.544869D-01
530
MO Center= -6.5D-07, -6.5D-07, 1.2D+00, r^2= 5.0D+00
531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
532
----- ------------ --------------- ----- ------------ ---------------
533
10 2.052194 1 C s 29 -0.987349 3 H s
534
32 -0.987350 4 H s 35 -0.987350 5 H s
537
Vector 11 Occ=0.000000D+00 E= 2.153534D-01
538
MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00
539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
540
----- ------------ --------------- ----- ------------ ---------------
541
32 1.893027 4 H s 35 -1.893027 5 H s
542
11 -0.796266 1 C px 12 0.796266 1 C py
544
Vector 12 Occ=0.000000D+00 E= 2.153535D-01
536
545
MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00
537
546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
538
547
----- ------------ --------------- ----- ------------ ---------------
539
29 2.185875 3 H s 35 -1.092939 5 H s
540
32 -1.092936 4 H s 11 -0.796267 1 C px
543
Vector 12 Occ=0.000000D+00 E= 2.153529D-01
544
MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00
545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
546
----- ------------ --------------- ----- ------------ ---------------
547
32 1.893024 4 H s 35 -1.893023 5 H s
548
12 0.796267 1 C py 11 -0.796266 1 C px
550
Vector 13 Occ=0.000000D+00 E= 2.616714D-01
551
MO Center= -1.4D-09, -1.4D-09, 6.4D-01, r^2= 2.5D+00
552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
553
----- ------------ --------------- ----- ------------ ---------------
554
13 1.333842 1 C pz 23 0.929373 2 F s
555
26 0.480377 2 F pz 10 -0.403798 1 C s
556
28 -0.175802 3 H s 31 -0.175802 4 H s
557
34 -0.175802 5 H s 9 0.171383 1 C pz
560
Vector 14 Occ=0.000000D+00 E= 4.525636D-01
548
29 2.185880 3 H s 32 -1.092939 4 H s
549
35 -1.092939 5 H s 11 -0.796265 1 C px
552
Vector 13 Occ=0.000000D+00 E= 2.616733D-01
553
MO Center= 1.1D-08, 1.1D-08, 6.4D-01, r^2= 2.5D+00
554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
555
----- ------------ --------------- ----- ------------ ---------------
556
13 1.333848 1 C pz 23 0.929373 2 F s
557
26 0.480374 2 F pz 10 -0.403788 1 C s
558
28 -0.175803 3 H s 31 -0.175803 4 H s
559
34 -0.175803 5 H s 9 0.171380 1 C pz
562
Vector 14 Occ=0.000000D+00 E= 4.525649D-01
563
MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00
564
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
565
----- ------------ --------------- ----- ------------ ---------------
566
11 1.263594 1 C px 12 -1.263593 1 C py
567
31 -1.150581 4 H s 34 1.150581 5 H s
568
24 -0.222772 2 F px 25 0.222772 2 F py
570
Vector 15 Occ=0.000000D+00 E= 4.525650D-01
561
571
MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00
562
572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
563
573
----- ------------ --------------- ----- ------------ ---------------
564
28 1.328578 3 H s 12 -1.263591 1 C py
565
11 -1.263589 1 C px 31 -0.664290 4 H s
566
34 -0.664288 5 H s 25 0.222771 2 F py
569
Vector 15 Occ=0.000000D+00 E= 4.525636D-01
570
MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00
571
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
572
----- ------------ --------------- ----- ------------ ---------------
573
11 1.263591 1 C px 12 -1.263589 1 C py
574
34 1.150583 5 H s 31 -1.150582 4 H s
575
24 -0.222771 2 F px 25 0.222771 2 F py
577
Vector 16 Occ=0.000000D+00 E= 6.520297D-01
578
MO Center= -7.5D-09, -7.5D-09, 8.3D-01, r^2= 2.2D+00
579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
580
----- ------------ --------------- ----- ------------ ---------------
581
10 2.005772 1 C s 31 -1.088336 4 H s
582
34 -1.088336 5 H s 28 -1.088336 3 H s
583
13 0.753061 1 C pz 9 -0.445485 1 C pz
584
26 -0.435409 2 F pz 6 0.435068 1 C s
585
23 -0.231370 2 F s 19 -0.197983 2 F s
587
Vector 17 Occ=0.000000D+00 E= 6.848762D-01
588
MO Center= 3.1D-09, 3.1D-09, 4.2D-01, r^2= 2.0D+00
589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
590
----- ------------ --------------- ----- ------------ ---------------
591
10 1.347709 1 C s 9 0.930117 1 C pz
592
13 -0.773500 1 C pz 28 -0.746516 3 H s
593
34 -0.746516 5 H s 31 -0.746516 4 H s
594
23 -0.486146 2 F s 5 0.242035 1 C pz
595
6 -0.213823 1 C s 22 0.188894 2 F pz
597
Vector 18 Occ=0.000000D+00 E= 7.616838D-01
574
28 1.328575 3 H s 11 -1.263595 1 C px
575
12 -1.263595 1 C py 31 -0.664288 4 H s
576
34 -0.664288 5 H s 24 0.222772 2 F px
579
Vector 16 Occ=0.000000D+00 E= 6.520322D-01
580
MO Center= 8.8D-07, 8.8D-07, 8.3D-01, r^2= 2.2D+00
581
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
582
----- ------------ --------------- ----- ------------ ---------------
583
10 2.005843 1 C s 28 -1.088365 3 H s
584
31 -1.088363 4 H s 34 -1.088363 5 H s
585
13 0.753033 1 C pz 9 -0.445455 1 C pz
586
6 0.435053 1 C s 26 -0.435411 2 F pz
587
23 -0.231393 2 F s 19 -0.197983 2 F s
589
Vector 17 Occ=0.000000D+00 E= 6.848797D-01
590
MO Center= 3.1D-07, 3.1D-07, 4.2D-01, r^2= 2.0D+00
591
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
592
----- ------------ --------------- ----- ------------ ---------------
593
10 1.347655 1 C s 9 0.930133 1 C pz
594
13 -0.773521 1 C pz 28 -0.746481 3 H s
595
31 -0.746479 4 H s 34 -0.746479 5 H s
596
23 -0.486138 2 F s 5 0.242039 1 C pz
597
6 -0.213844 1 C s 22 0.188901 2 F pz
599
Vector 18 Occ=0.000000D+00 E= 7.616864D-01
598
600
MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00
599
601
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
600
602
----- ------------ --------------- ----- ------------ ---------------
601
35 1.527118 5 H s 32 -1.527118 4 H s
602
11 1.245324 1 C px 12 -1.245324 1 C py
603
32 -1.527115 4 H s 35 1.527115 5 H s
604
11 1.245322 1 C px 12 -1.245322 1 C py
603
605
7 -0.798569 1 C px 8 0.798569 1 C py
604
34 -0.551267 5 H s 31 0.551267 4 H s
605
3 -0.175358 1 C px 4 0.175358 1 C py
607
Vector 19 Occ=0.000000D+00 E= 7.616839D-01
606
31 0.551270 4 H s 34 -0.551270 5 H s
607
3 -0.175357 1 C px 4 0.175357 1 C py
609
Vector 19 Occ=0.000000D+00 E= 7.616867D-01
608
610
MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00
609
611
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
610
612
----- ------------ --------------- ----- ------------ ---------------
611
29 1.763364 3 H s 12 -1.245324 1 C py
612
11 -1.245324 1 C px 32 -0.881682 4 H s
613
35 -0.881682 5 H s 8 0.798569 1 C py
614
7 0.798569 1 C px 28 -0.636548 3 H s
615
31 0.318274 4 H s 34 0.318274 5 H s
613
29 1.763359 3 H s 11 -1.245321 1 C px
614
12 -1.245321 1 C py 32 -0.881681 4 H s
615
35 -0.881681 5 H s 7 0.798569 1 C px
616
8 0.798569 1 C py 28 -0.636549 3 H s
617
31 0.318279 4 H s 34 0.318279 5 H s
688
690
Center of charge (in au) is the expansion point
689
691
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
691
< R**2 > = 75.144128 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 )
693
< R**2 > = 75.143933 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 )
692
694
( also called diamagnetic susceptibility )
694
696
Second moments in atomic units
696
698
Component Electronic+nuclear Point charges Total
697
699
--------------------------------------------------------------------------
698
XX -8.7023701265 0.0000000000 -8.7023701265
699
YY -8.7023701265 0.0000000000 -8.7023701265
700
ZZ -9.4054736727 0.0000000000 -9.4054736727
701
XY 0.0000000123 0.0000000000 0.0000000123
702
XZ 0.0000000239 0.0000000000 0.0000000239
703
YZ 0.0000000239 0.0000000000 0.0000000239
700
XX -8.7022932449 0.0000000000 -8.7022932449
701
YY -8.7022932449 0.0000000000 -8.7022932449
702
ZZ -9.4054324177 0.0000000000 -9.4054324177
703
XY 0.0000002279 0.0000000000 0.0000002279
704
XZ -0.0000003694 0.0000000000 -0.0000003694
705
YZ -0.0000003694 0.0000000000 -0.0000003694
705
707
Second moments in buckingham(s)
707
709
Component Electronic+nuclear Point charges Total
708
710
--------------------------------------------------------------------------
709
XX -11.7039133093 0.0000000000 -11.7039133093
710
YY -11.7039133093 0.0000000000 -11.7039133093
711
ZZ -12.6495250026 0.0000000000 -12.6495250026
712
XY 0.0000000165 0.0000000000 0.0000000165
713
XZ 0.0000000321 0.0000000000 0.0000000321
714
YZ 0.0000000321 0.0000000000 0.0000000321
711
XX -11.7038099103 0.0000000000 -11.7038099103
712
YY -11.7038099103 0.0000000000 -11.7038099103
713
ZZ -12.6494695183 0.0000000000 -12.6494695183
714
XY 0.0000003065 0.0000000000 0.0000003065
715
XZ -0.0000004969 0.0000000000 -0.0000004969
716
YZ -0.0000004969 0.0000000000 -0.0000004969
716
718
Quadrupole moments in atomic units
718
720
Component Electronic+nuclear Point charges Total
719
721
--------------------------------------------------------------------------
720
XX 0.3515517731 0.0000000000 0.3515517731
721
YY 0.3515517731 0.0000000000 0.3515517731
722
ZZ -0.7031035461 0.0000000000 -0.7031035461
723
XY 0.0000000184 0.0000000000 0.0000000184
724
XZ 0.0000000358 0.0000000000 0.0000000358
725
YZ 0.0000000358 0.0000000000 0.0000000358
722
XX 0.3515695864 0.0000000000 0.3515695864
723
YY 0.3515695864 0.0000000000 0.3515695864
724
ZZ -0.7031391728 0.0000000000 -0.7031391728
725
XY 0.0000003418 0.0000000000 0.0000003418
726
XZ -0.0000005542 0.0000000000 -0.0000005542
727
YZ -0.0000005542 0.0000000000 -0.0000005542
727
729
Quadrupole moments in buckingham(s)
729
731
Component Electronic+nuclear Point charges Total
730
732
--------------------------------------------------------------------------
731
XX 0.4728058467 0.0000000000 0.4728058467
732
YY 0.4728058467 0.0000000000 0.4728058467
733
ZZ -0.9456116933 0.0000000000 -0.9456116933
734
XY 0.0000000247 0.0000000000 0.0000000247
735
XZ 0.0000000481 0.0000000000 0.0000000481
736
YZ 0.0000000481 0.0000000000 0.0000000481
733
XX 0.4728298040 0.0000000000 0.4728298040
734
YY 0.4728298040 0.0000000000 0.4728298040
735
ZZ -0.9456596080 0.0000000000 -0.9456596080
736
XY 0.0000004597 0.0000000000 0.0000004597
737
XZ -0.0000007453 0.0000000000 -0.0000007453
738
YZ -0.0000007453 0.0000000000 -0.0000007453
738
740
1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2
749
751
Component Electronic+nuclear Point charges Total
750
752
--------------------------------------------------------------------------
751
XXX -0.5310734963 0.0000000000 -0.5310734963
752
YYY -0.5310734963 0.0000000000 -0.5310734963
753
ZZZ -4.3644980526 0.0000000000 -4.3644980526
754
XXY 0.5310737292 0.0000000000 0.5310737292
755
XXZ -1.5215635659 0.0000000000 -1.5215635659
756
YYX 0.5310737292 0.0000000000 0.5310737292
757
YYZ -1.5215635659 0.0000000000 -1.5215635659
758
ZZX 0.0000000922 0.0000000000 0.0000000922
759
ZZY 0.0000000922 0.0000000000 0.0000000922
760
XYZ 0.0000000307 0.0000000000 0.0000000307
753
XXX -0.5311023277 0.0000000000 -0.5311023277
754
YYY -0.5311023277 0.0000000000 -0.5311023277
755
ZZZ -4.3641585375 0.0000000000 -4.3641585375
756
XXY 0.5311000665 0.0000000000 0.5311000665
757
XXZ -1.5213971791 0.0000000000 -1.5213971791
758
YYX 0.5311000665 0.0000000000 0.5311000665
759
YYZ -1.5213971791 0.0000000000 -1.5213971791
760
ZZX -0.0000009411 0.0000000000 -0.0000009411
761
ZZY -0.0000009411 0.0000000000 -0.0000009411
762
XYZ 0.0000001698 0.0000000000 0.0000001698
762
764
Third moments in 10**(-34) esu*cm**3
764
766
Component Electronic+nuclear Point charges Total
765
767
--------------------------------------------------------------------------
766
XXX -0.3779586344 0.0000000000 -0.3779586344
767
YYY -0.3779586344 0.0000000000 -0.3779586344
768
ZZZ -3.1061608901 0.0000000000 -3.1061608901
769
XXY 0.3779588002 0.0000000000 0.3779588002
770
XXZ -1.0828785311 0.0000000000 -1.0828785311
771
YYX 0.3779588002 0.0000000000 0.3779588002
772
YYZ -1.0828785311 0.0000000000 -1.0828785311
773
ZZX 0.0000000656 0.0000000000 0.0000000656
774
ZZY 0.0000000656 0.0000000000 0.0000000656
775
XYZ 0.0000000218 0.0000000000 0.0000000218
768
XXX -0.3779791534 0.0000000000 -0.3779791534
769
YYY -0.3779791534 0.0000000000 -0.3779791534
770
ZZZ -3.1059192612 0.0000000000 -3.1059192612
771
XXY 0.3779775441 0.0000000000 0.3779775441
772
XXZ -1.0827601156 0.0000000000 -1.0827601156
773
YYX 0.3779775441 0.0000000000 0.3779775441
774
YYZ -1.0827601156 0.0000000000 -1.0827601156
775
ZZX -0.0000006698 0.0000000000 -0.0000006698
776
ZZY -0.0000006698 0.0000000000 -0.0000006698
777
XYZ 0.0000001208 0.0000000000 0.0000001208
777
779
Octupole moments in atomic units
779
781
Component Electronic+nuclear Point charges Total
780
782
--------------------------------------------------------------------------
781
XXX -1.3276842284 0.0000000000 -1.3276842284
782
YYY -1.3276842284 0.0000000000 -1.3276842284
783
ZZZ 0.2001926451 0.0000000000 0.2001926451
784
XXY 1.3276841604 0.0000000000 1.3276841604
785
XXZ -0.1000963226 0.0000000000 -0.1000963226
786
YYX 1.3276841604 0.0000000000 1.3276841604
787
YYZ -0.1000963226 0.0000000000 -0.1000963226
788
ZZX 0.0000000680 0.0000000000 0.0000000680
789
ZZY 0.0000000680 0.0000000000 0.0000000680
790
XYZ 0.0000000767 0.0000000000 0.0000000767
783
XXX -1.3277510158 0.0000000000 -1.3277510158
784
YYY -1.3277510158 0.0000000000 -1.3277510158
785
ZZZ 0.2000329999 0.0000000000 0.2000329999
786
XXY 1.3277517674 0.0000000000 1.3277517674
787
XXZ -0.1000165000 0.0000000000 -0.1000165000
788
YYX 1.3277517674 0.0000000000 1.3277517674
789
YYZ -0.1000165000 0.0000000000 -0.1000165000
790
ZZX -0.0000007516 0.0000000000 -0.0000007516
791
ZZY -0.0000007516 0.0000000000 -0.0000007516
792
XYZ 0.0000004244 0.0000000000 0.0000004244
792
794
Octupole moments in 10**(-34) esu*cm**3
794
796
Component Electronic+nuclear Point charges Total
795
797
--------------------------------------------------------------------------
796
XXX -0.9448969331 0.0000000000 -0.9448969331
797
YYY -0.9448969331 0.0000000000 -0.9448969331
798
ZZZ 0.1424747032 0.0000000000 0.1424747032
799
XXY 0.9448968847 0.0000000000 0.9448968847
800
XXZ -0.0712373516 0.0000000000 -0.0712373516
801
YYX 0.9448968847 0.0000000000 0.9448968847
802
YYZ -0.0712373516 0.0000000000 -0.0712373516
803
ZZX 0.0000000484 0.0000000000 0.0000000484
804
ZZY 0.0000000484 0.0000000000 0.0000000484
805
XYZ 0.0000000546 0.0000000000 0.0000000546
798
XXX -0.9449444650 0.0000000000 -0.9449444650
799
YYY -0.9449444650 0.0000000000 -0.9449444650
800
ZZZ 0.1423610856 0.0000000000 0.1423610856
801
XXY 0.9449449998 0.0000000000 0.9449449998
802
XXZ -0.0711805428 0.0000000000 -0.0711805428
803
YYX 0.9449449998 0.0000000000 0.9449449998
804
YYZ -0.0711805428 0.0000000000 -0.0711805428
805
ZZX -0.0000005349 0.0000000000 -0.0000005349
806
ZZY -0.0000005349 0.0000000000 -0.0000005349
807
XYZ 0.0000003020 0.0000000000 0.0000003020
807
809
1 a.u. = 0.711688 10**(-34) esu*cm**3
811
813
Mulliken population analysis
812
814
----------------------------
814
----- Total overlap population -----
818
1 1 C s 0.6564210241 0.4940882078 0.0000000000 0.0000000000 0.0000000000 -0.0309749736 0.0000000000
819
2 1 C s 0.4940882078 0.4979071258 0.0000000000 0.0000000000 0.0000000000 -0.0688537237 0.0000000000
820
3 1 C px 0.0000000000 0.0000000000 0.0794302238 0.0000000000 0.0000000000 0.0000000000 0.0859019524
821
4 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0794302238 0.0000000000 0.0000000000 0.0000000000
822
5 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0446101100 0.0000000000 0.0000000000
823
6 1 C s -0.0309749736 -0.0688537237 0.0000000000 0.0000000000 0.0000000000 0.4533412202 0.0000000000
824
7 1 C px 0.0000000000 0.0000000000 0.0859019524 0.0000000000 0.0000000000 0.0000000000 0.2348315935
825
8 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0859019524 0.0000000000 0.0000000000 0.0000000000
826
9 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0484737057 0.0000000000 0.0000000000
827
10 1 C s -0.0102838272 -0.0210961056 0.0000000000 0.0000000000 0.0000000000 0.2324619414 0.0000000000
828
11 1 C px 0.0000000000 0.0000000000 0.0145440747 0.0000000000 0.0000000000 0.0000000000 0.0744530664
829
12 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0145440747 0.0000000000 0.0000000000 0.0000000000
830
13 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034654924 0.0000000000 0.0000000000
831
14 2 F s 0.0000000032 -0.0000000002 0.0000000000 0.0000000000 -0.0000027373 0.0000019447 0.0000000000
832
15 2 F s 0.0000000014 -0.0000000002 0.0000000000 0.0000000000 -0.0000025095 0.0000051296 0.0000000000
833
16 2 F px 0.0000000000 0.0000000000 -0.0000019189 0.0000000000 0.0000000000 0.0000000000 -0.0000529238
834
17 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0000019189 0.0000000000 0.0000000000 0.0000000000
835
18 2 F pz -0.0000019475 0.0000000591 0.0000000000 0.0000000000 0.0003528093 0.0021349002 0.0000000000
836
19 2 F s -0.0000034666 -0.0000021759 0.0000000000 0.0000000000 0.0006775708 -0.0002915588 0.0000000000
837
20 2 F px 0.0000000000 0.0000000000 -0.0000416191 0.0000000000 0.0000000000 0.0000000000 -0.0000295417
838
21 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0000416191 0.0000000000 0.0000000000 0.0000000000
839
22 2 F pz -0.0001602038 -0.0002063882 0.0000000000 0.0000000000 0.0078673106 0.0170781013 0.0000000000
840
23 2 F s 0.0004051729 0.0008612421 0.0000000000 0.0000000000 0.0027330066 -0.0169806871 0.0000000000
841
24 2 F px 0.0000000000 0.0000000000 -0.0016358118 0.0000000000 0.0000000000 0.0000000000 -0.0078280543
842
25 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0016358118 0.0000000000 0.0000000000 0.0000000000
843
26 2 F pz -0.0013405350 -0.0028825889 0.0000000000 0.0000000000 0.0188266223 0.0343143893 0.0000000000
844
27 3 H s -0.0002255589 -0.0003514396 0.0034629066 0.0034629066 0.0006723175 0.0163827755 0.0212924132
845
28 3 H s -0.0014758825 -0.0030094010 0.0090613776 0.0090613776 0.0012387750 0.0384098223 0.0431425907
846
29 3 H s 0.0001438990 0.0002783533 0.0011096448 0.0011096448 0.0001229213 -0.0035726925 0.0066002888
847
30 4 H s -0.0002255589 -0.0003514396 0.0004639415 0.0064618718 0.0006723175 0.0163827757 0.0028526423
848
31 4 H s -0.0014758824 -0.0030094010 0.0012139945 0.0169087603 0.0012387750 0.0384098239 0.0057800115
849
32 4 H s 0.0001438990 0.0002783535 0.0001486642 0.0020706259 0.0001229213 -0.0035726943 0.0008842711
850
33 5 H s -0.0002255589 -0.0003514396 0.0064618718 0.0004639415 0.0006723175 0.0163827757 0.0397321840
851
34 5 H s -0.0014758824 -0.0030094010 0.0169087603 0.0012139945 0.0012387750 0.0384098239 0.0805051675
852
35 5 H s 0.0001438990 0.0002783535 0.0020706259 0.0001486642 0.0001229213 -0.0035726943 0.0123163094
856
1 1 C s 0.0000000000 0.0000000000 -0.0102838272 0.0000000000 0.0000000000 0.0000000000 0.0000000032
857
2 1 C s 0.0000000000 0.0000000000 -0.0210961056 0.0000000000 0.0000000000 0.0000000000 -0.0000000002
858
3 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0145440747 0.0000000000 0.0000000000 0.0000000000
859
4 1 C py 0.0859019524 0.0000000000 0.0000000000 0.0000000000 0.0145440747 0.0000000000 0.0000000000
860
5 1 C pz 0.0000000000 0.0484737057 0.0000000000 0.0000000000 0.0000000000 0.0034654924 -0.0000027373
861
6 1 C s 0.0000000000 0.0000000000 0.2324619414 0.0000000000 0.0000000000 0.0000000000 0.0000019447
862
7 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0744530664 0.0000000000 0.0000000000 0.0000000000
863
8 1 C py 0.2348315935 0.0000000000 0.0000000000 0.0000000000 0.0744530664 0.0000000000 0.0000000000
864
9 1 C pz 0.0000000000 0.1340385252 0.0000000000 0.0000000000 0.0000000000 0.0175711520 -0.0001961029
865
10 1 C s 0.0000000000 0.0000000000 0.2434208818 0.0000000000 0.0000000000 0.0000000000 0.0007066205
866
11 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0564445448 0.0000000000 0.0000000000 0.0000000000
867
12 1 C py 0.0744530664 0.0000000000 0.0000000000 0.0000000000 0.0564445448 0.0000000000 0.0000000000
868
13 1 C pz 0.0000000000 0.0175711520 0.0000000000 0.0000000000 0.0000000000 0.0099420518 0.0003263943
869
14 2 F s 0.0000000000 -0.0001961029 0.0007066205 0.0000000000 0.0000000000 0.0003263943 0.6312409425
870
15 2 F s 0.0000000000 -0.0003196691 0.0011959753 0.0000000000 0.0000000000 0.0005555031 0.5191108010
871
16 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0004014563 0.0000000000 0.0000000000 0.0000000000
872
17 2 F py -0.0000529238 0.0000000000 0.0000000000 0.0000000000 0.0004014563 0.0000000000 0.0000000000
873
18 2 F pz 0.0000000000 0.0087126595 -0.0001320900 0.0000000000 0.0000000000 0.0004806529 0.0000000000
874
19 2 F s 0.0000000000 0.0049585898 -0.0202101124 0.0000000000 0.0000000000 -0.0089538785 -0.0532659783
875
20 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0028760273 0.0000000000 0.0000000000 0.0000000000
876
21 2 F py -0.0000295417 0.0000000000 0.0000000000 0.0000000000 0.0028760273 0.0000000000 0.0000000000
877
22 2 F pz 0.0000000000 0.0512830770 -0.0009264238 0.0000000000 0.0000000000 0.0025966406 0.0000000000
878
23 2 F s 0.0000000000 0.0090651727 -0.0565146022 0.0000000000 0.0000000000 -0.0090242042 -0.0210631608
879
24 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0027494747 0.0000000000 0.0000000000 0.0000000000
880
25 2 F py -0.0078280543 0.0000000000 0.0000000000 0.0000000000 0.0027494747 0.0000000000 0.0000000000
881
26 2 F pz 0.0000000000 0.0709687527 -0.0137534450 0.0000000000 0.0000000000 0.0042501061 0.0000000000
882
27 3 H s 0.0212924132 0.0038647763 0.0190280164 0.0097687907 0.0097687907 0.0015854607 0.0000000004
883
28 3 H s 0.0431425907 0.0055926988 0.0436283113 0.0256210462 0.0256210462 0.0029143417 0.0000021908
884
29 3 H s 0.0066002888 0.0007881250 -0.0004480091 0.0064363873 0.0064363873 0.0002640983 -0.0000260121
885
30 4 H s 0.0397321840 0.0038647763 0.0190280148 0.0013087695 0.0182288113 0.0015854605 0.0000000004
886
31 4 H s 0.0805051675 0.0055926993 0.0436283057 0.0034325691 0.0478095206 0.0029143413 0.0000021908
887
32 4 H s 0.0123163094 0.0007881251 -0.0004480140 0.0008623124 0.0120104645 0.0002640981 -0.0000260122
888
33 5 H s 0.0028526423 0.0038647763 0.0190280148 0.0182288113 0.0013087695 0.0015854605 0.0000000004
889
34 5 H s 0.0057800115 0.0055926993 0.0436283057 0.0478095206 0.0034325691 0.0029143413 0.0000021908
890
35 5 H s 0.0008842711 0.0007881251 -0.0004480140 0.0120104645 0.0008623124 0.0002640981 -0.0000260122
894
1 1 C s 0.0000000014 0.0000000000 0.0000000000 -0.0000019475 -0.0000034666 0.0000000000 0.0000000000
895
2 1 C s -0.0000000002 0.0000000000 0.0000000000 0.0000000591 -0.0000021759 0.0000000000 0.0000000000
896
3 1 C px 0.0000000000 -0.0000019189 0.0000000000 0.0000000000 0.0000000000 -0.0000416191 0.0000000000
897
4 1 C py 0.0000000000 0.0000000000 -0.0000019189 0.0000000000 0.0000000000 0.0000000000 -0.0000416191
898
5 1 C pz -0.0000025095 0.0000000000 0.0000000000 0.0003528093 0.0006775708 0.0000000000 0.0000000000
899
6 1 C s 0.0000051296 0.0000000000 0.0000000000 0.0021349002 -0.0002915588 0.0000000000 0.0000000000
900
7 1 C px 0.0000000000 -0.0000529238 0.0000000000 0.0000000000 0.0000000000 -0.0000295417 0.0000000000
901
8 1 C py 0.0000000000 0.0000000000 -0.0000529238 0.0000000000 0.0000000000 0.0000000000 -0.0000295417
902
9 1 C pz -0.0003196691 0.0000000000 0.0000000000 0.0087126595 0.0049585898 0.0000000000 0.0000000000
903
10 1 C s 0.0011959753 0.0000000000 0.0000000000 -0.0001320900 -0.0202101124 0.0000000000 0.0000000000
904
11 1 C px 0.0000000000 0.0004014563 0.0000000000 0.0000000000 0.0000000000 0.0028760273 0.0000000000
905
12 1 C py 0.0000000000 0.0000000000 0.0004014563 0.0000000000 0.0000000000 0.0000000000 0.0028760273
906
13 1 C pz 0.0005555031 0.0000000000 0.0000000000 0.0004806529 -0.0089538785 0.0000000000 0.0000000000
907
14 2 F s 0.5191108010 0.0000000000 0.0000000000 0.0000000000 -0.0532659783 0.0000000000 0.0000000000
908
15 2 F s 0.5368625766 0.0000000000 0.0000000000 0.0000000000 -0.1007205585 0.0000000000 0.0000000000
909
16 2 F px 0.0000000000 0.1938526798 0.0000000000 0.0000000000 0.0000000000 0.1756127259 0.0000000000
910
17 2 F py 0.0000000000 0.0000000000 0.1938526798 0.0000000000 0.0000000000 0.0000000000 0.1756127259
911
18 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.1301929285 0.0000000000 0.0000000000 0.0000000000
912
19 2 F s -0.1007205585 0.0000000000 0.0000000000 0.0000000000 0.7635840129 0.0000000000 0.0000000000
913
20 2 F px 0.0000000000 0.1756127259 0.0000000000 0.0000000000 0.0000000000 0.4319908485 0.0000000000
914
21 2 F py 0.0000000000 0.0000000000 0.1756127259 0.0000000000 0.0000000000 0.0000000000 0.4319908485
915
22 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.1223344495 0.0000000000 0.0000000000 0.0000000000
916
23 2 F s -0.0367213154 0.0000000000 0.0000000000 0.0000000000 0.4872266731 0.0000000000 0.0000000000
917
24 2 F px 0.0000000000 0.0530400979 0.0000000000 0.0000000000 0.0000000000 0.2558008213 0.0000000000
918
25 2 F py 0.0000000000 0.0000000000 0.0530400979 0.0000000000 0.0000000000 0.0000000000 0.2558008213
919
26 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.0340284536 0.0000000000 0.0000000000 0.0000000000
920
27 3 H s 0.0000000002 -0.0000000208 -0.0000000208 -0.0000000402 -0.0000015978 -0.0000040508 -0.0000040508
921
28 3 H s 0.0000036019 -0.0000727160 -0.0000727160 -0.0000578249 -0.0001029186 -0.0006493585 -0.0006493585
922
29 3 H s -0.0000447020 -0.0000759866 -0.0000759866 -0.0001572570 0.0008855963 -0.0004983438 -0.0004983438
923
30 4 H s 0.0000000002 -0.0000000028 -0.0000000389 -0.0000000402 -0.0000015978 -0.0000005427 -0.0000075590
924
31 4 H s 0.0000036019 -0.0000097421 -0.0001356899 -0.0000578249 -0.0001029185 -0.0000869975 -0.0012117194
925
32 4 H s -0.0000447020 -0.0000101803 -0.0001417930 -0.0001572570 0.0008855967 -0.0000667654 -0.0009299225
926
33 5 H s 0.0000000002 -0.0000000389 -0.0000000028 -0.0000000402 -0.0000015978 -0.0000075590 -0.0000005427
927
34 5 H s 0.0000036019 -0.0001356899 -0.0000097421 -0.0000578249 -0.0001029185 -0.0012117194 -0.0000869975
928
35 5 H s -0.0000447020 -0.0001417930 -0.0000101803 -0.0001572570 0.0008855967 -0.0009299225 -0.0000667654
932
1 1 C s -0.0001602038 0.0004051729 0.0000000000 0.0000000000 -0.0013405350 -0.0002255589 -0.0014758825
933
2 1 C s -0.0002063882 0.0008612421 0.0000000000 0.0000000000 -0.0028825889 -0.0003514396 -0.0030094010
934
3 1 C px 0.0000000000 0.0000000000 -0.0016358118 0.0000000000 0.0000000000 0.0034629066 0.0090613776
935
4 1 C py 0.0000000000 0.0000000000 0.0000000000 -0.0016358118 0.0000000000 0.0034629066 0.0090613776
936
5 1 C pz 0.0078673106 0.0027330066 0.0000000000 0.0000000000 0.0188266223 0.0006723175 0.0012387750
937
6 1 C s 0.0170781013 -0.0169806871 0.0000000000 0.0000000000 0.0343143893 0.0163827755 0.0384098223
938
7 1 C px 0.0000000000 0.0000000000 -0.0078280543 0.0000000000 0.0000000000 0.0212924132 0.0431425907
939
8 1 C py 0.0000000000 0.0000000000 0.0000000000 -0.0078280543 0.0000000000 0.0212924132 0.0431425907
940
9 1 C pz 0.0512830770 0.0090651727 0.0000000000 0.0000000000 0.0709687527 0.0038647763 0.0055926988
941
10 1 C s -0.0009264238 -0.0565146022 0.0000000000 0.0000000000 -0.0137534450 0.0190280164 0.0436283113
942
11 1 C px 0.0000000000 0.0000000000 0.0027494747 0.0000000000 0.0000000000 0.0097687907 0.0256210462
943
12 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0027494747 0.0000000000 0.0097687907 0.0256210462
944
13 1 C pz 0.0025966406 -0.0090242042 0.0000000000 0.0000000000 0.0042501061 0.0015854607 0.0029143417
945
14 2 F s 0.0000000000 -0.0210631608 0.0000000000 0.0000000000 0.0000000000 0.0000000004 0.0000021908
946
15 2 F s 0.0000000000 -0.0367213154 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000036019
947
16 2 F px 0.0000000000 0.0000000000 0.0530400979 0.0000000000 0.0000000000 -0.0000000208 -0.0000727160
948
17 2 F py 0.0000000000 0.0000000000 0.0000000000 0.0530400979 0.0000000000 -0.0000000208 -0.0000727160
949
18 2 F pz 0.1223344495 0.0000000000 0.0000000000 0.0000000000 0.0340284536 -0.0000000402 -0.0000578249
950
19 2 F s 0.0000000000 0.4872266731 0.0000000000 0.0000000000 0.0000000000 -0.0000015978 -0.0001029186
951
20 2 F px 0.0000000000 0.0000000000 0.2558008213 0.0000000000 0.0000000000 -0.0000040508 -0.0006493585
952
21 2 F py 0.0000000000 0.0000000000 0.0000000000 0.2558008213 0.0000000000 -0.0000040508 -0.0006493585
953
22 2 F pz 0.3125447343 0.0000000000 0.0000000000 0.0000000000 0.1706426416 -0.0000088225 -0.0005502926
954
23 2 F s 0.0000000000 0.5651833716 0.0000000000 0.0000000000 0.0000000000 -0.0003372411 -0.0016557913
955
24 2 F px 0.0000000000 0.0000000000 0.4036448395 0.0000000000 0.0000000000 -0.0005271205 -0.0051318861
956
25 2 F py 0.0000000000 0.0000000000 0.0000000000 0.4036448395 0.0000000000 -0.0005271205 -0.0051318861
957
26 2 F pz 0.1706426416 0.0000000000 0.0000000000 0.0000000000 0.2488252427 -0.0010068061 -0.0045087986
958
27 3 H s -0.0000088225 -0.0003372411 -0.0005271205 -0.0005271205 -0.0010068061 0.0796232613 0.0833363216
959
28 3 H s -0.0005502926 -0.0016557913 -0.0051318861 -0.0051318861 -0.0045087986 0.0833363216 0.1841471029
960
29 3 H s -0.0011095516 0.0021372695 -0.0024127750 -0.0024127750 -0.0038421666 0.0118029095 0.0421166515
961
30 4 H s -0.0000088225 -0.0003372411 -0.0000706208 -0.0009836203 -0.0010068061 -0.0000075918 -0.0009278964
962
31 4 H s -0.0005502927 -0.0016557911 -0.0006875424 -0.0095762297 -0.0045087990 -0.0009278962 -0.0087060164
963
32 4 H s -0.0011095518 0.0021372703 -0.0003232505 -0.0045023005 -0.0038421672 -0.0018953864 -0.0082169569
964
33 5 H s -0.0000088225 -0.0003372411 -0.0009836203 -0.0000706208 -0.0010068061 -0.0000075918 -0.0009278964
965
34 5 H s -0.0005502927 -0.0016557911 -0.0095762297 -0.0006875424 -0.0045087990 -0.0009278962 -0.0087060164
966
35 5 H s -0.0011095518 0.0021372703 -0.0045023005 -0.0003232505 -0.0038421672 -0.0018953864 -0.0082169569
970
1 1 C s 0.0001438990 -0.0002255589 -0.0014758824 0.0001438990 -0.0002255589 -0.0014758824 0.0001438990
971
2 1 C s 0.0002783533 -0.0003514396 -0.0030094010 0.0002783535 -0.0003514396 -0.0030094010 0.0002783535
972
3 1 C px 0.0011096448 0.0004639415 0.0012139945 0.0001486642 0.0064618718 0.0169087603 0.0020706259
973
4 1 C py 0.0011096448 0.0064618718 0.0169087603 0.0020706259 0.0004639415 0.0012139945 0.0001486642
974
5 1 C pz 0.0001229213 0.0006723175 0.0012387750 0.0001229213 0.0006723175 0.0012387750 0.0001229213
975
6 1 C s -0.0035726925 0.0163827757 0.0384098239 -0.0035726943 0.0163827757 0.0384098239 -0.0035726943
976
7 1 C px 0.0066002888 0.0028526423 0.0057800115 0.0008842711 0.0397321840 0.0805051675 0.0123163094
977
8 1 C py 0.0066002888 0.0397321840 0.0805051675 0.0123163094 0.0028526423 0.0057800115 0.0008842711
978
9 1 C pz 0.0007881250 0.0038647763 0.0055926993 0.0007881251 0.0038647763 0.0055926993 0.0007881251
979
10 1 C s -0.0004480091 0.0190280148 0.0436283057 -0.0004480140 0.0190280148 0.0436283057 -0.0004480140
980
11 1 C px 0.0064363873 0.0013087695 0.0034325691 0.0008623124 0.0182288113 0.0478095206 0.0120104645
981
12 1 C py 0.0064363873 0.0182288113 0.0478095206 0.0120104645 0.0013087695 0.0034325691 0.0008623124
982
13 1 C pz 0.0002640983 0.0015854605 0.0029143413 0.0002640981 0.0015854605 0.0029143413 0.0002640981
983
14 2 F s -0.0000260121 0.0000000004 0.0000021908 -0.0000260122 0.0000000004 0.0000021908 -0.0000260122
984
15 2 F s -0.0000447020 0.0000000002 0.0000036019 -0.0000447020 0.0000000002 0.0000036019 -0.0000447020
985
16 2 F px -0.0000759866 -0.0000000028 -0.0000097421 -0.0000101803 -0.0000000389 -0.0001356899 -0.0001417930
986
17 2 F py -0.0000759866 -0.0000000389 -0.0001356899 -0.0001417930 -0.0000000028 -0.0000097421 -0.0000101803
987
18 2 F pz -0.0001572570 -0.0000000402 -0.0000578249 -0.0001572570 -0.0000000402 -0.0000578249 -0.0001572570
988
19 2 F s 0.0008855963 -0.0000015978 -0.0001029185 0.0008855967 -0.0000015978 -0.0001029185 0.0008855967
989
20 2 F px -0.0004983438 -0.0000005427 -0.0000869975 -0.0000667654 -0.0000075590 -0.0012117194 -0.0009299225
990
21 2 F py -0.0004983438 -0.0000075590 -0.0012117194 -0.0009299225 -0.0000005427 -0.0000869975 -0.0000667654
991
22 2 F pz -0.0011095516 -0.0000088225 -0.0005502927 -0.0011095518 -0.0000088225 -0.0005502927 -0.0011095518
992
23 2 F s 0.0021372695 -0.0003372411 -0.0016557911 0.0021372703 -0.0003372411 -0.0016557911 0.0021372703
993
24 2 F px -0.0024127750 -0.0000706208 -0.0006875424 -0.0003232505 -0.0009836203 -0.0095762297 -0.0045023005
994
25 2 F py -0.0024127750 -0.0009836203 -0.0095762297 -0.0045023005 -0.0000706208 -0.0006875424 -0.0003232505
995
26 2 F pz -0.0038421666 -0.0010068061 -0.0045087990 -0.0038421672 -0.0010068061 -0.0045087990 -0.0038421672
996
27 3 H s 0.0118029095 -0.0000075918 -0.0009278962 -0.0018953864 -0.0000075918 -0.0009278962 -0.0018953864
997
28 3 H s 0.0421166515 -0.0009278964 -0.0087060164 -0.0082169569 -0.0009278964 -0.0087060164 -0.0082169569
998
29 3 H s 0.0184325760 -0.0018953858 -0.0082169535 -0.0041630904 -0.0018953858 -0.0082169535 -0.0041630904
999
30 4 H s -0.0018953858 0.0796232608 0.0833363201 0.0118029116 -0.0000075918 -0.0009278964 -0.0018953861
1000
31 4 H s -0.0082169535 0.0833363201 0.1841470970 0.0421166591 -0.0009278964 -0.0087060177 -0.0082169556
1001
32 4 H s -0.0041630904 0.0118029116 0.0421166591 0.0184325839 -0.0018953861 -0.0082169556 -0.0041630901
1002
33 5 H s -0.0018953858 -0.0000075918 -0.0009278964 -0.0018953861 0.0796232608 0.0833363201 0.0118029116
1003
34 5 H s -0.0082169535 -0.0009278964 -0.0087060177 -0.0082169556 0.0833363201 0.1841470970 0.0421166591
1004
35 5 H s -0.0041630904 -0.0018953861 -0.0082169556 -0.0041630901 0.0118029116 0.0421166591 0.0184325839
1006
----- Total gross population in ao -----
1044
----- Total overlap population condensed to atoms -----
1048
1 C 4.8103937746 0.1013272582 0.3788226006 0.3788225882 0.3788225882
1049
2 F 0.1013272582 9.4283691369 -0.0291256804 -0.0291256816 -0.0291256816
1050
3 H 0.3788226006 -0.0291256804 0.5567147052 -0.0349571738 -0.0349571738
1051
4 H 0.3788225882 -0.0291256816 -0.0349571738 0.5567147233 -0.0349571758
1052
5 H 0.3788225882 -0.0291256816 -0.0349571738 -0.0349571758 0.5567147233
1054
816
Total S,P,D,... shell population
1055
817
--------------------------------
1057
819
--------------------------------------------------------------------------------------
1060
822
3 H 0.83650 0.00000
1061
823
4 H 0.83650 0.00000
1062
824
5 H 0.83650 0.00000
1064
826
----- Total gross population on atoms ----
1072
834
----- Bond indices -----
1073
1- 1 0.00000 1- 2 0.68656 1- 3 0.94230 1- 4 0.94230 1- 5 0.94230
1074
2- 1 0.68656 2- 2 0.00000 2- 3 0.00450 2- 4 0.00450 2- 5 0.00450
835
1- 1 0.00000 1- 2 0.68655 1- 3 0.94230 1- 4 0.94230 1- 5 0.94230
836
2- 1 0.68655 2- 2 0.00000 2- 3 0.00450 2- 4 0.00450 2- 5 0.00450
1075
837
3- 1 0.94230 3- 2 0.00450 3- 3 0.00000 3- 4 -0.01024 3- 5 -0.01024
1076
838
4- 1 0.94230 4- 2 0.00450 4- 3 -0.01024 4- 4 0.00000 4- 5 -0.01024
1077
839
5- 1 0.94230 5- 2 0.00450 5- 3 -0.01024 5- 4 -0.01024 5- 5 0.00000
1079
841
Large bond indices
1080
842
------------------
1082
844
1 C - 3 H 0.94230
1083
845
1 C - 4 H 0.94230
1084
846
1 C - 5 H 0.94230
1547
1312
2-e energy = 88.305556
1548
1313
HOMO = -0.441641
1549
1314
LUMO = 0.112239
1551
Time after variat. SCF: 2.4
1552
Time prior to 1st pass: 2.4
1316
Time after variat. SCF: 1.9
1317
Time prior to 1st pass: 1.9
1554
1319
#quartets = 3.714D+04 #integrals = 1.543D+05 #direct = 0.0% #cached =100.0%
1557
Integral file = ./ch3f.aoints.0
1322
Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/ch3f.aoints.0
1558
1323
Record size in doubles = 65536 No. of integs per rec = 43688
1559
Max. records in memory = 3 Max. records in file = 5714
1324
Max. records in memory = 3 Max. records in file = 2307
1560
1325
No. of bits per label = 8 No. of bits per value = 64
1563
1328
File balance: exchanges= 0 moved= 0 time= 0.0
1566
Grid_pts file = ./ch3f.gridpts.0
1331
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/ch3f.gridpts.0
1567
1332
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1568
Max. records in memory = 18 Max. recs in file = 30479
1333
Max. records in memory = 18 Max. recs in file = 12311
1571
1336
Memory utilization after 1st SCF pass:
1572
Heap Space remaining (MW): 12.69 12687410
1573
Stack Space remaining (MW): 13.11 13106861
1337
Heap Space remaining (MW): 15.96 15964210
1338
Stack Space remaining (MW): 16.38 16383661
1575
1340
convergence iter energy DeltaE RMS-Dens Diis-err time
1576
1341
---------------- ----- ----------------- --------- --------- --------- ------
1577
d= 0,ls=0.0,diis 1 -139.7045945404 -1.77D+02 1.78D-02 5.05D-01 2.8
1578
d= 0,ls=0.0,diis 2 -139.6932277121 1.14D-02 1.02D-02 6.68D-01 3.0
1579
d= 0,ls=0.0,diis 3 -139.7494357562 -5.62D-02 1.59D-03 3.42D-02 3.3
1580
d= 0,ls=0.0,diis 4 -139.7513770634 -1.94D-03 6.05D-04 1.59D-03 3.5
1581
d= 0,ls=0.0,diis 5 -139.7515474136 -1.70D-04 1.23D-04 7.02D-05 3.8
1582
d= 0,ls=0.0,diis 6 -139.7515542547 -6.84D-06 5.16D-06 8.52D-08 4.0
1583
d= 0,ls=0.0,diis 7 -139.7515542639 -9.26D-09 3.75D-07 1.74D-10 4.2
1586
Total DFT energy = -139.751554263920
1587
One electron energy = -266.590801381309
1588
Coulomb energy = 106.458589112555
1589
Exchange-Corr. energy = -17.036744566066
1342
d= 0,ls=0.0,diis 1 -139.7045945403 -1.77D+02 1.78D-02 5.05D-01 2.2
1343
d= 0,ls=0.0,diis 2 -139.6932277146 1.14D-02 1.02D-02 6.68D-01 2.5
1344
d= 0,ls=0.0,diis 3 -139.7494357566 -5.62D-02 1.59D-03 3.42D-02 2.7
1345
d= 0,ls=0.0,diis 4 -139.7513770635 -1.94D-03 6.05D-04 1.59D-03 2.9
1346
d= 0,ls=0.0,diis 5 -139.7515474136 -1.70D-04 1.23D-04 7.02D-05 3.1
1347
d= 0,ls=0.0,diis 6 -139.7515542547 -6.84D-06 5.16D-06 8.52D-08 3.3
1348
d= 0,ls=0.0,diis 7 -139.7515542639 -9.26D-09 3.75D-07 1.74D-10 3.6
1351
Total DFT energy = -139.751554263925
1352
One electron energy = -266.590801381300
1353
Coulomb energy = 106.458589112548
1354
Exchange-Corr. energy = -17.036744566075
1590
1355
Nuclear repulsion energy = 37.417402570901
1592
Numeric. integr. density = 18.000000166028
1594
Total iterative time = 1.8s
1357
Numeric. integr. density = 18.000000166048
1359
Total iterative time = 1.6s
1598
1363
DFT Final Molecular Orbital Analysis
1599
1364
------------------------------------
1601
1366
Vector 1 Occ=2.000000D+00 E=-2.464176D+01
1602
1367
MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02
1603
1368
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1604
1369
----- ------------ --------------- ----- ------------ ---------------
1605
1370
14 0.547666 2 F s 15 0.471996 2 F s
1607
1372
Vector 2 Occ=2.000000D+00 E=-1.024407D+01
1608
MO Center= 8.3D-12, 8.3D-12, 6.3D-01, r^2= 2.8D-02
1373
MO Center= 8.2D-12, 8.2D-12, 6.3D-01, r^2= 2.8D-02
1609
1374
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1610
1375
----- ------------ --------------- ----- ------------ ---------------
1611
1 -0.562841 1 C s 2 -0.464020 1 C s
1376
1 0.562841 1 C s 2 0.464020 1 C s
1613
1378
Vector 3 Occ=2.000000D+00 E=-1.190497D+00
1614
1379
MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01
1615
1380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1616
1381
----- ------------ --------------- ----- ------------ ---------------
1617
19 -0.574055 2 F s 23 -0.457116 2 F s
1382
19 0.574055 2 F s 23 0.457116 2 F s
1620
1385
Vector 4 Occ=2.000000D+00 E=-7.086872D-01
1621
1386
MO Center= 7.7D-09, 7.7D-09, 5.7D-01, r^2= 1.3D+00
1622
1387
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1623
1388
----- ------------ --------------- ----- ------------ ---------------
1624
6 -0.466242 1 C s 10 -0.313846 1 C s
1625
23 0.217525 2 F s 19 0.193018 2 F s
1389
6 0.466242 1 C s 10 0.313846 1 C s
1390
23 -0.217525 2 F s 19 -0.193018 2 F s
1628
1393
Vector 5 Occ=2.000000D+00 E=-4.879134D-01
1629
1394
MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00
1630
1395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1631
1396
----- ------------ --------------- ----- ------------ ---------------
1632
8 0.198140 1 C py 7 0.198137 1 C px
1633
21 0.175379 2 F py 20 0.175377 2 F px
1634
25 0.151187 2 F py 24 0.151185 2 F px
1397
7 0.198137 1 C px 8 0.198140 1 C py
1398
20 0.175377 2 F px 21 0.175379 2 F py
1399
24 0.151185 2 F px 25 0.151187 2 F py
1636
1401
Vector 6 Occ=2.000000D+00 E=-4.879134D-01
1637
1402
MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00
1638
1403
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1683
1448
10 -0.579686 1 C s 26 0.485123 2 F pz
1684
1449
9 0.269635 1 C pz 22 0.217584 2 F pz
1685
1450
6 -0.177960 1 C s 5 0.166919 1 C pz
1686
19 0.161915 2 F s 18 0.161726 2 F pz
1451
18 0.161726 2 F pz 19 0.161915 2 F s
1688
1453
Vector 12 Occ=0.000000D+00 E= 1.052326D-01
1689
1454
MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00
1690
1455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1691
1456
----- ------------ --------------- ----- ------------ ---------------
1692
32 1.719377 4 H s 35 -1.719376 5 H s
1693
12 0.766160 1 C py 11 -0.766159 1 C px
1694
8 0.180077 1 C py 7 -0.180076 1 C px
1457
32 1.719377 4 H s 35 -1.719375 5 H s
1458
11 -0.766159 1 C px 12 0.766160 1 C py
1459
7 -0.180076 1 C px 8 0.180077 1 C py
1696
1461
Vector 13 Occ=0.000000D+00 E= 1.052326D-01
1697
1462
MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00
1698
1463
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1699
1464
----- ------------ --------------- ----- ------------ ---------------
1700
29 1.985365 3 H s 35 -0.992683 5 H s
1701
32 -0.992681 4 H s 11 -0.766158 1 C px
1465
29 1.985365 3 H s 32 -0.992680 4 H s
1466
35 -0.992684 5 H s 11 -0.766158 1 C px
1702
1467
12 -0.766157 1 C py 7 -0.180077 1 C px
1703
1468
8 -0.180077 1 C py
1705
1470
Vector 14 Occ=0.000000D+00 E= 3.037571D-01
1706
1471
MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00
1707
1472
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1708
1473
----- ------------ --------------- ----- ------------ ---------------
1709
1474
31 1.138306 4 H s 34 -1.138306 5 H s
1710
12 1.114510 1 C py 11 -1.114510 1 C px
1711
25 -0.196587 2 F py 24 0.196587 2 F px
1475
11 -1.114510 1 C px 12 1.114510 1 C py
1476
24 0.196587 2 F px 25 -0.196587 2 F py
1712
1477
32 -0.191181 4 H s 35 0.191181 5 H s
1714
1479
Vector 15 Occ=0.000000D+00 E= 3.037575D-01
1715
1480
MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00
1716
1481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1717
1482
----- ------------ --------------- ----- ------------ ---------------
1718
28 -1.314407 3 H s 11 1.114508 1 C px
1719
12 1.114508 1 C py 34 0.657198 5 H s
1720
31 0.657198 4 H s 29 0.220758 3 H s
1721
24 -0.196586 2 F px 25 -0.196586 2 F py
1483
28 1.314407 3 H s 11 -1.114508 1 C px
1484
12 -1.114508 1 C py 31 -0.657198 4 H s
1485
34 -0.657198 5 H s 29 -0.220758 3 H s
1486
24 0.196586 2 F px 25 0.196586 2 F py
1723
1488
Vector 16 Occ=0.000000D+00 E= 4.233405D-01
1724
1489
MO Center= 5.7D-07, 5.7D-07, 6.9D-01, r^2= 2.0D+00
1725
1490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1726
1491
----- ------------ --------------- ----- ------------ ---------------
1727
13 -1.192315 1 C pz 9 0.751492 1 C pz
1728
10 -0.638149 1 C s 28 0.518504 3 H s
1729
31 0.518499 4 H s 34 0.518499 5 H s
1730
6 -0.509739 1 C s 5 0.260636 1 C pz
1731
23 -0.250509 2 F s 22 0.234428 2 F pz
1492
13 1.192315 1 C pz 9 -0.751492 1 C pz
1493
10 0.638149 1 C s 28 -0.518504 3 H s
1494
31 -0.518499 4 H s 34 -0.518499 5 H s
1495
6 0.509739 1 C s 5 -0.260636 1 C pz
1496
23 0.250509 2 F s 22 -0.234428 2 F pz
1733
1498
Vector 17 Occ=0.000000D+00 E= 4.734912D-01
1734
1499
MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00
1735
1500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1736
1501
----- ------------ --------------- ----- ------------ ---------------
1737
10 1.711058 1 C s 31 -1.119686 4 H s
1738
34 -1.119686 5 H s 28 -1.119677 3 H s
1502
10 1.711058 1 C s 28 -1.119677 3 H s
1503
31 -1.119686 4 H s 34 -1.119686 5 H s
1739
1504
9 0.538340 1 C pz 23 -0.482214 2 F s
1740
13 -0.339587 1 C pz 32 0.272343 4 H s
1741
35 0.272343 5 H s 29 0.272330 3 H s
1505
13 -0.339587 1 C pz 29 0.272330 3 H s
1506
32 0.272343 4 H s 35 0.272343 5 H s
1743
1508
Vector 18 Occ=0.000000D+00 E= 5.538401D-01
1744
1509
MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00
1745
1510
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1746
1511
----- ------------ --------------- ----- ------------ ---------------
1747
1512
32 1.673024 4 H s 35 -1.673024 5 H s
1748
12 1.365684 1 C py 11 -1.365684 1 C px
1749
8 -0.739513 1 C py 7 0.739513 1 C px
1513
11 -1.365684 1 C px 12 1.365684 1 C py
1514
7 0.739513 1 C px 8 -0.739513 1 C py
1750
1515
31 -0.450054 4 H s 34 0.450054 5 H s
1751
4 -0.193559 1 C py 3 0.193559 1 C px
1516
3 0.193559 1 C px 4 -0.193559 1 C py
1753
1518
Vector 19 Occ=0.000000D+00 E= 5.538406D-01
1754
1519
MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00
1755
1520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1756
1521
----- ------------ --------------- ----- ------------ ---------------
1757
29 -1.931844 3 H s 11 1.365686 1 C px
1758
12 1.365686 1 C py 35 0.965919 5 H s
1759
32 0.965918 4 H s 7 -0.739513 1 C px
1760
8 -0.739513 1 C py 28 0.519678 3 H s
1761
34 -0.259835 5 H s 31 -0.259835 4 H s
1522
29 1.931844 3 H s 11 -1.365686 1 C px
1523
12 -1.365686 1 C py 32 -0.965918 4 H s
1524
35 -0.965919 5 H s 7 0.739513 1 C px
1525
8 0.739513 1 C py 28 -0.519678 3 H s
1526
31 0.259835 4 H s 34 0.259835 5 H s
1884
1649
Component Electronic+nuclear Point charges Total
1885
1650
--------------------------------------------------------------------------
1886
XXX -0.5303480298 0.0000000000 -0.5303480298
1887
YYY -0.5303480298 0.0000000000 -0.5303480298
1651
XXX -0.5303480300 0.0000000000 -0.5303480300
1652
YYY -0.5303480300 0.0000000000 -0.5303480300
1888
1653
ZZZ -5.4256147040 0.0000000000 -5.4256147040
1889
XXY 0.5303439136 0.0000000000 0.5303439136
1890
XXZ -1.7053165267 0.0000000000 -1.7053165267
1891
YYX 0.5303439136 0.0000000000 0.5303439136
1892
YYZ -1.7053165267 0.0000000000 -1.7053165267
1893
ZZX -0.0000000691 0.0000000000 -0.0000000691
1894
ZZY -0.0000000691 0.0000000000 -0.0000000691
1654
XXY 0.5303439134 0.0000000000 0.5303439134
1655
XXZ -1.7053165268 0.0000000000 -1.7053165268
1656
YYX 0.5303439134 0.0000000000 0.5303439134
1657
YYZ -1.7053165268 0.0000000000 -1.7053165268
1658
ZZX -0.0000000693 0.0000000000 -0.0000000693
1659
ZZY -0.0000000693 0.0000000000 -0.0000000693
1895
1660
XYZ 0.0000008447 0.0000000000 0.0000008447
1897
1662
Third moments in 10**(-34) esu*cm**3
1899
1664
Component Electronic+nuclear Point charges Total
1900
1665
--------------------------------------------------------------------------
1901
XXX -0.3774423286 0.0000000000 -0.3774423286
1902
YYY -0.3774423286 0.0000000000 -0.3774423286
1666
XXX -0.3774423288 0.0000000000 -0.3774423288
1667
YYY -0.3774423288 0.0000000000 -0.3774423288
1903
1668
ZZZ -3.8613448775 0.0000000000 -3.8613448775
1904
XXY 0.3774393992 0.0000000000 0.3774393992
1905
XXZ -1.2136533082 0.0000000000 -1.2136533082
1906
YYX 0.3774393992 0.0000000000 0.3774393992
1907
YYZ -1.2136533082 0.0000000000 -1.2136533082
1908
ZZX -0.0000000492 0.0000000000 -0.0000000492
1909
ZZY -0.0000000492 0.0000000000 -0.0000000492
1910
XYZ 0.0000006012 0.0000000000 0.0000006012
1669
XXY 0.3774393991 0.0000000000 0.3774393991
1670
XXZ -1.2136533083 0.0000000000 -1.2136533083
1671
YYX 0.3774393991 0.0000000000 0.3774393991
1672
YYZ -1.2136533083 0.0000000000 -1.2136533083
1673
ZZX -0.0000000493 0.0000000000 -0.0000000493
1674
ZZY -0.0000000493 0.0000000000 -0.0000000493
1675
XYZ 0.0000006011 0.0000000000 0.0000006011
1912
1677
Octupole moments in atomic units
1914
1679
Component Electronic+nuclear Point charges Total
1915
1680
--------------------------------------------------------------------------
1916
XXX -1.3258637965 0.0000000000 -1.3258637965
1917
YYY -1.3258637965 0.0000000000 -1.3258637965
1918
ZZZ -0.3096651239 0.0000000000 -0.3096651239
1919
XXY 1.3258618766 0.0000000000 1.3258618766
1920
XXZ 0.1548325620 0.0000000000 0.1548325620
1921
YYX 1.3258618766 0.0000000000 1.3258618766
1922
YYZ 0.1548325620 0.0000000000 0.1548325620
1923
ZZX 0.0000019199 0.0000000000 0.0000019199
1924
ZZY 0.0000019199 0.0000000000 0.0000019199
1925
XYZ 0.0000021118 0.0000000000 0.0000021118
1681
XXX -1.3258637961 0.0000000000 -1.3258637961
1682
YYY -1.3258637961 0.0000000000 -1.3258637961
1683
ZZZ -0.3096651237 0.0000000000 -0.3096651237
1684
XXY 1.3258618765 0.0000000000 1.3258618765
1685
XXZ 0.1548325618 0.0000000000 0.1548325618
1686
YYX 1.3258618765 0.0000000000 1.3258618765
1687
YYZ 0.1548325618 0.0000000000 0.1548325618
1688
ZZX 0.0000019197 0.0000000000 0.0000019197
1689
ZZY 0.0000019197 0.0000000000 0.0000019197
1690
XYZ 0.0000021116 0.0000000000 0.0000021116
1927
1692
Octupole moments in 10**(-34) esu*cm**3
1929
1694
Component Electronic+nuclear Point charges Total
1930
1695
--------------------------------------------------------------------------
1931
XXX -0.9436013536 0.0000000000 -0.9436013536
1932
YYY -0.9436013536 0.0000000000 -0.9436013536
1933
ZZZ -0.2203849527 0.0000000000 -0.2203849527
1696
XXX -0.9436013533 0.0000000000 -0.9436013533
1697
YYY -0.9436013533 0.0000000000 -0.9436013533
1698
ZZZ -0.2203849525 0.0000000000 -0.2203849525
1934
1699
XXY 0.9435999872 0.0000000000 0.9435999872
1935
XXZ 0.1101924764 0.0000000000 0.1101924764
1700
XXZ 0.1101924763 0.0000000000 0.1101924763
1936
1701
YYX 0.9435999872 0.0000000000 0.9435999872
1937
YYZ 0.1101924764 0.0000000000 0.1101924764
1938
ZZX 0.0000013663 0.0000000000 0.0000013663
1939
ZZY 0.0000013663 0.0000000000 0.0000013663
1940
XYZ 0.0000015030 0.0000000000 0.0000015030
1702
YYZ 0.1101924763 0.0000000000 0.1101924763
1703
ZZX 0.0000013662 0.0000000000 0.0000013662
1704
ZZY 0.0000013662 0.0000000000 0.0000013662
1705
XYZ 0.0000015028 0.0000000000 0.0000015028
1942
1707
1 a.u. = 0.711688 10**(-34) esu*cm**3
1946
1711
Mulliken population analysis
1947
1712
----------------------------
1949
----- Total overlap population -----
1953
1 1 C s 0.6579676374 0.4929182676 0.0000000000 0.0000000000 0.0000000000 -0.0297701125 0.0000000000
1954
2 1 C s 0.4929182676 0.4923239256 0.0000000000 0.0000000000 0.0000000000 -0.0658034231 0.0000000000
1955
3 1 C px 0.0000000000 0.0000000000 0.0924017069 0.0000000000 0.0000000000 0.0000000000 0.0899242986
1956
4 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0924017069 0.0000000000 0.0000000000 0.0000000000
1957
5 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0564008552 0.0000000000 0.0000000000
1958
6 1 C s -0.0297701125 -0.0658034231 0.0000000000 0.0000000000 0.0000000000 0.4769509075 0.0000000000
1959
7 1 C px 0.0000000000 0.0000000000 0.0899242986 0.0000000000 0.0000000000 0.0000000000 0.2212694395
1960
8 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0899242986 0.0000000000 0.0000000000 0.0000000000
1961
9 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0555671368 0.0000000000 0.0000000000
1962
10 1 C s -0.0122371774 -0.0218967728 0.0000000000 0.0000000000 0.0000000000 0.2286497033 0.0000000000
1963
11 1 C px 0.0000000000 0.0000000000 0.0163789805 0.0000000000 0.0000000000 0.0000000000 0.0758804017
1964
12 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0163789805 0.0000000000 0.0000000000 0.0000000000
1965
13 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0052000932 0.0000000000 0.0000000000
1966
14 2 F s 0.0000000022 -0.0000000001 0.0000000000 0.0000000000 -0.0000028041 0.0000157803 0.0000000000
1967
15 2 F s 0.0000000009 -0.0000000001 0.0000000000 0.0000000000 -0.0000025007 0.0000292990 0.0000000000
1968
16 2 F px 0.0000000000 0.0000000000 -0.0000015038 0.0000000000 0.0000000000 0.0000000000 0.0000008746
1969
17 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0000015038 0.0000000000 0.0000000000 0.0000000000
1970
18 2 F pz -0.0000022339 0.0000000629 0.0000000000 0.0000000000 0.0004254650 0.0024005014 0.0000000000
1971
19 2 F s -0.0000007707 0.0000003795 0.0000000000 0.0000000000 0.0007578755 -0.0011363181 0.0000000000
1972
20 2 F px 0.0000000000 0.0000000000 -0.0000242903 0.0000000000 0.0000000000 0.0000000000 0.0003249921
1973
21 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0000242903 0.0000000000 0.0000000000 0.0000000000
1974
22 2 F pz -0.0001736665 -0.0002055332 0.0000000000 0.0000000000 0.0088288710 0.0177517510 0.0000000000
1975
23 2 F s 0.0004402152 0.0008577905 0.0000000000 0.0000000000 0.0014738639 -0.0181449740 0.0000000000
1976
24 2 F px 0.0000000000 0.0000000000 -0.0014124697 0.0000000000 0.0000000000 0.0000000000 -0.0053629395
1977
25 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0014124697 0.0000000000 0.0000000000 0.0000000000
1978
26 2 F pz -0.0015723482 -0.0030745343 0.0000000000 0.0000000000 0.0198757640 0.0380515124 0.0000000000
1979
27 3 H s -0.0002530417 -0.0003621296 0.0039085653 0.0039085653 0.0007565829 0.0170470217 0.0215919275
1980
28 3 H s -0.0014032226 -0.0026770954 0.0088487971 0.0088487971 0.0011888034 0.0351837144 0.0377216513
1981
29 3 H s 0.0001966617 0.0002058578 0.0014730588 0.0014730588 0.0001981298 -0.0005764829 0.0078392717
1982
30 4 H s -0.0002530417 -0.0003621296 0.0005236487 0.0072934816 0.0007565830 0.0170470308 0.0028927682
1983
31 4 H s -0.0014032247 -0.0026770999 0.0011855124 0.0165120925 0.0011888044 0.0351838076 0.0050537321
1984
32 4 H s 0.0001966608 0.0002058558 0.0001973516 0.0027487592 0.0001981303 -0.0005764386 0.0010502579
1985
33 5 H s -0.0002530417 -0.0003621296 0.0072934816 0.0005236487 0.0007565830 0.0170470308 0.0402910810
1986
34 5 H s -0.0014032247 -0.0026770999 0.0165120925 0.0011855124 0.0011888044 0.0351838076 0.0703896076
1987
35 5 H s 0.0001966608 0.0002058558 0.0027487592 0.0001973516 0.0001981303 -0.0005764386 0.0146282455
1991
1 1 C s 0.0000000000 0.0000000000 -0.0122371774 0.0000000000 0.0000000000 0.0000000000 0.0000000022
1992
2 1 C s 0.0000000000 0.0000000000 -0.0218967728 0.0000000000 0.0000000000 0.0000000000 -0.0000000001
1993
3 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0163789805 0.0000000000 0.0000000000 0.0000000000
1994
4 1 C py 0.0899242986 0.0000000000 0.0000000000 0.0000000000 0.0163789805 0.0000000000 0.0000000000
1995
5 1 C pz 0.0000000000 0.0555671368 0.0000000000 0.0000000000 0.0000000000 0.0052000932 -0.0000028041
1996
6 1 C s 0.0000000000 0.0000000000 0.2286497033 0.0000000000 0.0000000000 0.0000000000 0.0000157803
1997
7 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0758804017 0.0000000000 0.0000000000 0.0000000000
1998
8 1 C py 0.2212694395 0.0000000000 0.0000000000 0.0000000000 0.0758804017 0.0000000000 0.0000000000
1999
9 1 C pz 0.0000000000 0.1388665710 0.0000000000 0.0000000000 0.0000000000 0.0239417242 -0.0001950626
2000
10 1 C s 0.0000000000 0.0000000000 0.2173215147 0.0000000000 0.0000000000 0.0000000000 0.0007412808
2001
11 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0670640431 0.0000000000 0.0000000000 0.0000000000
2002
12 1 C py 0.0758804017 0.0000000000 0.0000000000 0.0000000000 0.0670640431 0.0000000000 0.0000000000
2003
13 1 C pz 0.0000000000 0.0239417242 0.0000000000 0.0000000000 0.0000000000 0.0142872506 0.0003422545
2004
14 2 F s 0.0000000000 -0.0001950626 0.0007412808 0.0000000000 0.0000000000 0.0003422545 0.6329992575
2005
15 2 F s 0.0000000000 -0.0003169141 0.0011191627 0.0000000000 0.0000000000 0.0005043336 0.5184663831
2006
16 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0010730201 0.0000000000 0.0000000000 0.0000000000
2007
17 2 F py 0.0000008746 0.0000000000 0.0000000000 0.0000000000 0.0010730201 0.0000000000 0.0000000000
2008
18 2 F pz 0.0000000000 0.0093769555 0.0000272134 0.0000000000 0.0000000000 0.0007338674 0.0000000000
2009
19 2 F s 0.0000000000 0.0061550013 -0.0178290076 0.0000000000 0.0000000000 -0.0068802481 -0.0526926434
2010
20 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0067333728 0.0000000000 0.0000000000 0.0000000000
2011
21 2 F py 0.0003249921 0.0000000000 0.0000000000 0.0000000000 0.0067333728 0.0000000000 0.0000000000
2012
22 2 F pz 0.0000000000 0.0513862997 0.0001047269 0.0000000000 0.0000000000 0.0037389204 0.0000000000
2013
23 2 F s 0.0000000000 0.0026773738 -0.0454121412 0.0000000000 0.0000000000 -0.0093225300 -0.0222866892
2014
24 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0159532321 0.0000000000 0.0000000000 0.0000000000
2015
25 2 F py -0.0053629395 0.0000000000 0.0000000000 0.0000000000 0.0159532321 0.0000000000 0.0000000000
2016
26 2 F pz 0.0000000000 0.0672960271 -0.0068159576 0.0000000000 0.0000000000 0.0055989667 0.0000000000
2017
27 3 H s 0.0215919275 0.0040018929 0.0184431444 0.0103201124 0.0103201124 0.0019170967 0.0000000005
2018
28 3 H s 0.0377216513 0.0049027674 0.0370970557 0.0218043052 0.0218043052 0.0030223371 0.0000025438
2019
29 3 H s 0.0078392717 0.0011091561 0.0036358888 0.0073098973 0.0073098973 0.0006436168 -0.0000323925
2020
30 4 H s 0.0402910810 0.0040018908 0.0184430774 0.0013826407 0.0192575918 0.0019171143 0.0000000005
2021
31 4 H s 0.0703896076 0.0049027641 0.0370968744 0.0029212297 0.0406874251 0.0030223837 0.0000025438
2022
32 4 H s 0.0146282455 0.0011091572 0.0036357893 0.0009793390 0.0136404230 0.0006436340 -0.0000323924
2023
33 5 H s 0.0028927682 0.0040018908 0.0184430774 0.0192575918 0.0013826407 0.0019171143 0.0000000005
2024
34 5 H s 0.0050537321 0.0049027641 0.0370968744 0.0406874251 0.0029212297 0.0030223837 0.0000025438
2025
35 5 H s 0.0010502579 0.0011091572 0.0036357893 0.0136404230 0.0009793390 0.0006436340 -0.0000323924
2027
15 16 17 18 19 20 21
2029
1 1 C s 0.0000000009 0.0000000000 0.0000000000 -0.0000022339 -0.0000007707 0.0000000000 0.0000000000
2030
2 1 C s -0.0000000001 0.0000000000 0.0000000000 0.0000000629 0.0000003795 0.0000000000 0.0000000000
2031
3 1 C px 0.0000000000 -0.0000015038 0.0000000000 0.0000000000 0.0000000000 -0.0000242903 0.0000000000
2032
4 1 C py 0.0000000000 0.0000000000 -0.0000015038 0.0000000000 0.0000000000 0.0000000000 -0.0000242903
2033
5 1 C pz -0.0000025007 0.0000000000 0.0000000000 0.0004254650 0.0007578755 0.0000000000 0.0000000000
2034
6 1 C s 0.0000292990 0.0000000000 0.0000000000 0.0024005014 -0.0011363181 0.0000000000 0.0000000000
2035
7 1 C px 0.0000000000 0.0000008746 0.0000000000 0.0000000000 0.0000000000 0.0003249921 0.0000000000
2036
8 1 C py 0.0000000000 0.0000000000 0.0000008746 0.0000000000 0.0000000000 0.0000000000 0.0003249921
2037
9 1 C pz -0.0003169141 0.0000000000 0.0000000000 0.0093769555 0.0061550013 0.0000000000 0.0000000000
2038
10 1 C s 0.0011191627 0.0000000000 0.0000000000 0.0000272134 -0.0178290076 0.0000000000 0.0000000000
2039
11 1 C px 0.0000000000 0.0010730201 0.0000000000 0.0000000000 0.0000000000 0.0067333728 0.0000000000
2040
12 1 C py 0.0000000000 0.0000000000 0.0010730201 0.0000000000 0.0000000000 0.0000000000 0.0067333728
2041
13 1 C pz 0.0005043336 0.0000000000 0.0000000000 0.0007338674 -0.0068802481 0.0000000000 0.0000000000
2042
14 2 F s 0.5184663831 0.0000000000 0.0000000000 0.0000000000 -0.0526926434 0.0000000000 0.0000000000
2043
15 2 F s 0.5323753292 0.0000000000 0.0000000000 0.0000000000 -0.0978692498 0.0000000000 0.0000000000
2044
16 2 F px 0.0000000000 0.2071619199 0.0000000000 0.0000000000 0.0000000000 0.1759413477 0.0000000000
2045
17 2 F py 0.0000000000 0.0000000000 0.2071619199 0.0000000000 0.0000000000 0.0000000000 0.1759413477
2046
18 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.1423209852 0.0000000000 0.0000000000 0.0000000000
2047
19 2 F s -0.0978692498 0.0000000000 0.0000000000 0.0000000000 0.7661700237 0.0000000000 0.0000000000
2048
20 2 F px 0.0000000000 0.1759413477 0.0000000000 0.0000000000 0.0000000000 0.4057378661 0.0000000000
2049
21 2 F py 0.0000000000 0.0000000000 0.1759413477 0.0000000000 0.0000000000 0.0000000000 0.4057378661
2050
22 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.1244130216 0.0000000000 0.0000000000 0.0000000000
2051
23 2 F s -0.0367493714 0.0000000000 0.0000000000 0.0000000000 0.4818907742 0.0000000000 0.0000000000
2052
24 2 F px 0.0000000000 0.0546871289 0.0000000000 0.0000000000 0.0000000000 0.2473302601 0.0000000000
2053
25 2 F py 0.0000000000 0.0000000000 0.0546871289 0.0000000000 0.0000000000 0.0000000000 0.2473302601
2054
26 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.0334674850 0.0000000000 0.0000000000 0.0000000000
2055
27 3 H s 0.0000000002 -0.0000000266 -0.0000000266 -0.0000000462 -0.0000020053 -0.0000049670 -0.0000049670
2056
28 3 H s 0.0000049543 -0.0000940750 -0.0000940750 -0.0000500886 -0.0002084031 -0.0008006437 -0.0008006437
2057
29 3 H s -0.0000516481 -0.0001331478 -0.0001331478 -0.0001948430 0.0009477001 -0.0008301869 -0.0008301869
2058
30 4 H s 0.0000000002 -0.0000000036 -0.0000000496 -0.0000000462 -0.0000020053 -0.0000006654 -0.0000092685
2059
31 4 H s 0.0000049543 -0.0000126037 -0.0001755465 -0.0000500885 -0.0002084045 -0.0001072662 -0.0014940228
2060
32 4 H s -0.0000516478 -0.0000178384 -0.0002484578 -0.0001948431 0.0009476932 -0.0001112238 -0.0015491547
2061
33 5 H s 0.0000000002 -0.0000000496 -0.0000000036 -0.0000000462 -0.0000020053 -0.0000092685 -0.0000006654
2062
34 5 H s 0.0000049543 -0.0001755465 -0.0000126037 -0.0000500885 -0.0002084045 -0.0014940228 -0.0001072662
2063
35 5 H s -0.0000516478 -0.0002484578 -0.0000178384 -0.0001948431 0.0009476932 -0.0015491547 -0.0001112238
2065
22 23 24 25 26 27 28
2067
1 1 C s -0.0001736665 0.0004402152 0.0000000000 0.0000000000 -0.0015723482 -0.0002530417 -0.0014032226
2068
2 1 C s -0.0002055332 0.0008577905 0.0000000000 0.0000000000 -0.0030745343 -0.0003621296 -0.0026770954
2069
3 1 C px 0.0000000000 0.0000000000 -0.0014124697 0.0000000000 0.0000000000 0.0039085653 0.0088487971
2070
4 1 C py 0.0000000000 0.0000000000 0.0000000000 -0.0014124697 0.0000000000 0.0039085653 0.0088487971
2071
5 1 C pz 0.0088288710 0.0014738639 0.0000000000 0.0000000000 0.0198757640 0.0007565829 0.0011888034
2072
6 1 C s 0.0177517510 -0.0181449740 0.0000000000 0.0000000000 0.0380515124 0.0170470217 0.0351837144
2073
7 1 C px 0.0000000000 0.0000000000 -0.0053629395 0.0000000000 0.0000000000 0.0215919275 0.0377216513
2074
8 1 C py 0.0000000000 0.0000000000 0.0000000000 -0.0053629395 0.0000000000 0.0215919275 0.0377216513
2075
9 1 C pz 0.0513862997 0.0026773738 0.0000000000 0.0000000000 0.0672960271 0.0040018929 0.0049027674
2076
10 1 C s 0.0001047269 -0.0454121412 0.0000000000 0.0000000000 -0.0068159576 0.0184431444 0.0370970557
2077
11 1 C px 0.0000000000 0.0000000000 0.0159532321 0.0000000000 0.0000000000 0.0103201124 0.0218043052
2078
12 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0159532321 0.0000000000 0.0103201124 0.0218043052
2079
13 1 C pz 0.0037389204 -0.0093225300 0.0000000000 0.0000000000 0.0055989667 0.0019170967 0.0030223371
2080
14 2 F s 0.0000000000 -0.0222866892 0.0000000000 0.0000000000 0.0000000000 0.0000000005 0.0000025438
2081
15 2 F s 0.0000000000 -0.0367493714 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000049543
2082
16 2 F px 0.0000000000 0.0000000000 0.0546871289 0.0000000000 0.0000000000 -0.0000000266 -0.0000940750
2083
17 2 F py 0.0000000000 0.0000000000 0.0000000000 0.0546871289 0.0000000000 -0.0000000266 -0.0000940750
2084
18 2 F pz 0.1244130216 0.0000000000 0.0000000000 0.0000000000 0.0334674850 -0.0000000462 -0.0000500886
2085
19 2 F s 0.0000000000 0.4818907742 0.0000000000 0.0000000000 0.0000000000 -0.0000020053 -0.0002084031
2086
20 2 F px 0.0000000000 0.0000000000 0.2473302601 0.0000000000 0.0000000000 -0.0000049670 -0.0008006437
2087
21 2 F py 0.0000000000 0.0000000000 0.0000000000 0.2473302601 0.0000000000 -0.0000049670 -0.0008006437
2088
22 2 F pz 0.2957501734 0.0000000000 0.0000000000 0.0000000000 0.1559183032 -0.0000095305 -0.0004487324
2089
23 2 F s 0.0000000000 0.5528510775 0.0000000000 0.0000000000 0.0000000000 -0.0002807721 -0.0014952186
2090
24 2 F px 0.0000000000 0.0000000000 0.4007355703 0.0000000000 0.0000000000 -0.0005825538 -0.0058857614
2091
25 2 F py 0.0000000000 0.0000000000 0.0000000000 0.4007355703 0.0000000000 -0.0005825538 -0.0058857614
2092
26 2 F pz 0.1559183032 0.0000000000 0.0000000000 0.0000000000 0.2188096942 -0.0009273131 -0.0033336491
2093
27 3 H s -0.0000095305 -0.0002807721 -0.0005825538 -0.0005825538 -0.0009273131 0.0870159238 0.0803798973
2094
28 3 H s -0.0004487324 -0.0014952186 -0.0058857614 -0.0058857614 -0.0033336491 0.0803798973 0.1614209678
2095
29 3 H s -0.0012758672 0.0025701787 -0.0037867115 -0.0037867115 -0.0044280992 0.0164255090 0.0525745563
2096
30 4 H s -0.0000095305 -0.0002807690 -0.0000780475 -0.0010870599 -0.0009273101 -0.0000094341 -0.0009500781
2097
31 4 H s -0.0004487314 -0.0014951997 -0.0007885442 -0.0109829880 -0.0033336305 -0.0009500800 -0.0080683955
2098
32 4 H s -0.0012758682 0.0025701944 -0.0005073220 -0.0070661155 -0.0044280947 -0.0022732866 -0.0095286095
2099
33 5 H s -0.0000095305 -0.0002807690 -0.0010870599 -0.0000780475 -0.0009273101 -0.0000094341 -0.0009500781
2100
34 5 H s -0.0004487314 -0.0014951997 -0.0109829880 -0.0007885442 -0.0033336305 -0.0009500800 -0.0080683955
2101
35 5 H s -0.0012758682 0.0025701944 -0.0070661155 -0.0005073220 -0.0044280947 -0.0022732866 -0.0095286095
2103
29 30 31 32 33 34 35
2105
1 1 C s 0.0001966617 -0.0002530417 -0.0014032247 0.0001966608 -0.0002530417 -0.0014032247 0.0001966608
2106
2 1 C s 0.0002058578 -0.0003621296 -0.0026770999 0.0002058558 -0.0003621296 -0.0026770999 0.0002058558
2107
3 1 C px 0.0014730588 0.0005236487 0.0011855124 0.0001973516 0.0072934816 0.0165120925 0.0027487592
2108
4 1 C py 0.0014730588 0.0072934816 0.0165120925 0.0027487592 0.0005236487 0.0011855124 0.0001973516
2109
5 1 C pz 0.0001981298 0.0007565830 0.0011888044 0.0001981303 0.0007565830 0.0011888044 0.0001981303
2110
6 1 C s -0.0005764829 0.0170470308 0.0351838076 -0.0005764386 0.0170470308 0.0351838076 -0.0005764386
2111
7 1 C px 0.0078392717 0.0028927682 0.0050537321 0.0010502579 0.0402910810 0.0703896076 0.0146282455
2112
8 1 C py 0.0078392717 0.0402910810 0.0703896076 0.0146282455 0.0028927682 0.0050537321 0.0010502579
2113
9 1 C pz 0.0011091561 0.0040018908 0.0049027641 0.0011091572 0.0040018908 0.0049027641 0.0011091572
2114
10 1 C s 0.0036358888 0.0184430774 0.0370968744 0.0036357893 0.0184430774 0.0370968744 0.0036357893
2115
11 1 C px 0.0073098973 0.0013826407 0.0029212297 0.0009793390 0.0192575918 0.0406874251 0.0136404230
2116
12 1 C py 0.0073098973 0.0192575918 0.0406874251 0.0136404230 0.0013826407 0.0029212297 0.0009793390
2117
13 1 C pz 0.0006436168 0.0019171143 0.0030223837 0.0006436340 0.0019171143 0.0030223837 0.0006436340
2118
14 2 F s -0.0000323925 0.0000000005 0.0000025438 -0.0000323924 0.0000000005 0.0000025438 -0.0000323924
2119
15 2 F s -0.0000516481 0.0000000002 0.0000049543 -0.0000516478 0.0000000002 0.0000049543 -0.0000516478
2120
16 2 F px -0.0001331478 -0.0000000036 -0.0000126037 -0.0000178384 -0.0000000496 -0.0001755465 -0.0002484578
2121
17 2 F py -0.0001331478 -0.0000000496 -0.0001755465 -0.0002484578 -0.0000000036 -0.0000126037 -0.0000178384
2122
18 2 F pz -0.0001948430 -0.0000000462 -0.0000500885 -0.0001948431 -0.0000000462 -0.0000500885 -0.0001948431
2123
19 2 F s 0.0009477001 -0.0000020053 -0.0002084045 0.0009476932 -0.0000020053 -0.0002084045 0.0009476932
2124
20 2 F px -0.0008301869 -0.0000006654 -0.0001072662 -0.0001112238 -0.0000092685 -0.0014940228 -0.0015491547
2125
21 2 F py -0.0008301869 -0.0000092685 -0.0014940228 -0.0015491547 -0.0000006654 -0.0001072662 -0.0001112238
2126
22 2 F pz -0.0012758672 -0.0000095305 -0.0004487314 -0.0012758682 -0.0000095305 -0.0004487314 -0.0012758682
2127
23 2 F s 0.0025701787 -0.0002807690 -0.0014951997 0.0025701944 -0.0002807690 -0.0014951997 0.0025701944
2128
24 2 F px -0.0037867115 -0.0000780475 -0.0007885442 -0.0005073220 -0.0010870599 -0.0109829880 -0.0070661155
2129
25 2 F py -0.0037867115 -0.0010870599 -0.0109829880 -0.0070661155 -0.0000780475 -0.0007885442 -0.0005073220
2130
26 2 F pz -0.0044280992 -0.0009273101 -0.0033336305 -0.0044280947 -0.0009273101 -0.0033336305 -0.0044280947
2131
27 3 H s 0.0164255090 -0.0000094341 -0.0009500800 -0.0022732866 -0.0000094341 -0.0009500800 -0.0022732866
2132
28 3 H s 0.0525745563 -0.0009500781 -0.0080683955 -0.0095286095 -0.0009500781 -0.0080683955 -0.0095286095
2133
29 3 H s 0.0307459363 -0.0022732904 -0.0095286308 -0.0070774761 -0.0022732904 -0.0095286308 -0.0070774761
2134
30 4 H s -0.0022732904 0.0870159086 0.0803799462 0.0164254829 -0.0000094341 -0.0009500772 -0.0022732810
2135
31 4 H s -0.0095286308 0.0803799462 0.1614211904 0.0525745246 -0.0009500772 -0.0080683762 -0.0095285849
2136
32 4 H s -0.0070774761 0.0164254829 0.0525745246 0.0307458607 -0.0022732810 -0.0095285849 -0.0070774345
2137
33 5 H s -0.0022732904 -0.0000094341 -0.0009500772 -0.0022732810 0.0870159086 0.0803799462 0.0164254829
2138
34 5 H s -0.0095286308 -0.0009500772 -0.0080683762 -0.0095285849 0.0803799462 0.1614211904 0.0525745246
2139
35 5 H s -0.0070774761 -0.0022732810 -0.0095285849 -0.0070774345 0.0164254829 0.0525745246 0.0307458607
2141
----- Total gross population in ao -----
2179
----- Total overlap population condensed to atoms -----
2183
1 C 4.8974626432 0.1641925503 0.3659129287 0.3659128108 0.3659128108
2184
2 F 0.1641925503 9.2894982267 -0.0334493788 -0.0334493536 -0.0334493536
2185
3 H 0.3659129287 -0.0334493788 0.5779427532 -0.0406592810 -0.0406592810
2186
4 H 0.3659128108 -0.0334493536 -0.0406592810 0.5779428670 -0.0406591310
2187
5 H 0.3659128108 -0.0334493536 -0.0406592810 -0.0406591310 0.5779428670
2189
1714
Total S,P,D,... shell population
2190
1715
--------------------------------
2670
Time after variat. SCF: 9.8
2671
Time prior to 1st pass: 9.8
2201
Time after variat. SCF: 8.4
2202
Time prior to 1st pass: 8.4
2673
2204
#quartets = 3.714D+04 #integrals = 1.542D+05 #direct = 0.0% #cached =100.0%
2676
Integral file = ./ch3f.aoints.0
2207
Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/ch3f.aoints.0
2677
2208
Record size in doubles = 65536 No. of integs per rec = 43688
2678
Max. records in memory = 3 Max. records in file = 5712
2209
Max. records in memory = 3 Max. records in file = 2306
2679
2210
No. of bits per label = 8 No. of bits per value = 64
2682
2213
File balance: exchanges= 0 moved= 0 time= 0.0
2685
Grid_pts file = ./ch3f.gridpts.0
2216
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/ch3f.gridpts.0
2686
2217
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2687
Max. records in memory = 18 Max. recs in file = 30468
2218
Max. records in memory = 18 Max. recs in file = 12301
2690
2221
Memory utilization after 1st SCF pass:
2691
Heap Space remaining (MW): 12.69 12687410
2692
Stack Space remaining (MW): 13.11 13106861
2222
Heap Space remaining (MW): 15.96 15964210
2223
Stack Space remaining (MW): 16.38 16383661
2694
2225
convergence iter energy DeltaE RMS-Dens Diis-err time
2695
2226
---------------- ----- ----------------- --------- --------- --------- ------
2696
d= 0,ls=0.0,diis 1 -139.7467729932 -1.77D+02 2.54D-03 2.82D-02 10.2
2697
d= 0,ls=0.0,diis 2 -139.7467711013 1.89D-06 2.03D-03 7.22D-03 10.5
2698
d= 0,ls=0.0,diis 3 -139.7464755671 2.96D-04 1.03D-03 1.19D-02 10.7
2699
d= 0,ls=0.0,diis 4 -139.7473657105 -8.90D-04 4.47D-05 7.29D-06 10.9
2700
d= 0,ls=0.0,diis 5 -139.7473664162 -7.06D-07 9.94D-06 4.25D-07 11.2
2701
d= 0,ls=0.0,diis 6 -139.7473665179 -1.02D-07 1.97D-06 9.37D-09 11.4
2702
d= 0,ls=0.0,diis 7 -139.7473665190 -1.06D-09 8.13D-08 1.01D-11 11.6
2705
Total DFT energy = -139.747366518962
2706
One electron energy = -266.536509597050
2707
Coulomb energy = 106.398306862724
2708
Exchange-Corr. energy = -17.026566355537
2227
d= 0,ls=0.0,diis 1 -139.7467729932 -1.77D+02 2.54D-03 2.82D-02 8.7
2228
d= 0,ls=0.0,diis 2 -139.7467711013 1.89D-06 2.03D-03 7.22D-03 8.9
2229
d= 0,ls=0.0,diis 3 -139.7464755671 2.96D-04 1.03D-03 1.19D-02 9.1
2230
d= 0,ls=0.0,diis 4 -139.7473657105 -8.90D-04 4.47D-05 7.29D-06 9.4
2231
d= 0,ls=0.0,diis 5 -139.7473664162 -7.06D-07 9.94D-06 4.25D-07 9.6
2232
d= 0,ls=0.0,diis 6 -139.7473665179 -1.02D-07 1.97D-06 9.37D-09 9.8
2233
d= 0,ls=0.0,diis 7 -139.7473665190 -1.06D-09 8.13D-08 1.01D-11 10.0
2236
Total DFT energy = -139.747366518960
2237
One electron energy = -266.536509597046
2238
Coulomb energy = 106.398306862722
2239
Exchange-Corr. energy = -17.026566355536
2709
2240
Nuclear repulsion energy = 37.417402570901
2711
2242
Numeric. integr. density = 18.000000170777
2713
Total iterative time = 1.8s
2244
Total iterative time = 1.5s
2717
2248
DFT Final Molecular Orbital Analysis
2718
2249
------------------------------------
2720
2251
Vector 1 Occ=2.000000D+00 E=-2.423835D+01
2721
2252
MO Center= -2.0D-12, -2.0D-12, -7.5D-01, r^2= 1.2D-02
2722
2253
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2723
2254
----- ------------ --------------- ----- ------------ ---------------
2724
14 -0.548751 2 F s 15 -0.470728 2 F s
2255
14 0.548751 2 F s 15 0.470728 2 F s
2726
2257
Vector 2 Occ=2.000000D+00 E=-9.962340D+00
2727
2258
MO Center= 1.0D-11, 1.0D-11, 6.3D-01, r^2= 2.8D-02
2728
2259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2729
2260
----- ------------ --------------- ----- ------------ ---------------
2730
2261
1 0.564030 1 C s 2 0.462284 1 C s
2732
2263
Vector 3 Occ=2.000000D+00 E=-1.091975D+00
2733
MO Center= 1.2D-10, 1.3D-10, -5.4D-01, r^2= 4.2D-01
2264
MO Center= 1.3D-10, 1.2D-10, -5.4D-01, r^2= 4.2D-01
2734
2265
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2735
2266
----- ------------ --------------- ----- ------------ ---------------
2736
2267
19 0.570182 2 F s 23 0.451052 2 F s
2737
2268
15 -0.191985 2 F s
2739
2270
Vector 4 Occ=2.000000D+00 E=-6.402626D-01
2740
MO Center= -7.1D-09, -7.0D-09, 5.8D-01, r^2= 1.3D+00
2271
MO Center= -7.0D-09, -7.1D-09, 5.8D-01, r^2= 1.3D+00
2741
2272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2742
2273
----- ------------ --------------- ----- ------------ ---------------
2743
2274
6 0.464564 1 C s 10 0.322015 1 C s
2744
2275
23 -0.219968 2 F s 19 -0.200234 2 F s
2745
2276
2 -0.166193 1 C s
2747
2278
Vector 5 Occ=2.000000D+00 E=-4.320194D-01
2748
MO Center= 9.6D-02, 9.7D-02, 3.4D-01, r^2= 1.4D+00
2279
MO Center= 9.7D-02, 9.6D-02, 3.4D-01, r^2= 1.4D+00
2749
2280
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2750
2281
----- ------------ --------------- ----- ------------ ---------------
2751
7 0.206641 1 C px 8 0.206454 1 C py
2752
20 0.157691 2 F px 21 0.157549 2 F py
2282
7 0.206453 1 C px 8 0.206643 1 C py
2283
20 0.157547 2 F px 21 0.157693 2 F py
2753
2284
28 0.156714 3 H s
2755
2286
Vector 6 Occ=2.000000D+00 E=-4.320194D-01
2756
MO Center= -9.6D-02, -9.7D-02, 3.4D-01, r^2= 1.4D+00
2287
MO Center= -9.7D-02, -9.6D-02, 3.4D-01, r^2= 1.4D+00
2757
2288
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2758
2289
----- ------------ --------------- ----- ------------ ---------------
2759
8 0.206641 1 C py 7 -0.206454 1 C px
2760
21 0.157691 2 F py 20 -0.157549 2 F px
2290
7 0.206643 1 C px 8 -0.206453 1 C py
2291
20 0.157693 2 F px 21 -0.157547 2 F py
2762
2293
Vector 7 Occ=2.000000D+00 E=-4.314125D-01
2763
2294
MO Center= -1.8D-06, -1.8D-06, -3.0D-01, r^2= 1.3D+00
2764
2295
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2765
2296
----- ------------ --------------- ----- ------------ ---------------
2766
2297
22 0.356500 2 F pz 26 0.310771 2 F pz
2767
2298
9 -0.254915 1 C pz 18 0.251125 2 F pz
2768
23 -0.159202 2 F s 5 -0.158518 1 C pz
2299
5 -0.158518 1 C pz 23 -0.159202 2 F s
2770
2301
Vector 8 Occ=2.000000D+00 E=-2.860049D-01
2771
2302
MO Center= 7.5D-02, 7.5D-02, -2.5D-01, r^2= 1.3D+00
2772
2303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2773
2304
----- ------------ --------------- ----- ------------ ---------------
2774
25 -0.286936 2 F py 24 -0.285541 2 F px
2775
21 -0.275303 2 F py 20 -0.273965 2 F px
2776
28 0.218927 3 H s 17 -0.199321 2 F py
2305
24 0.286917 2 F px 25 0.285560 2 F py
2306
20 0.275285 2 F px 21 0.273983 2 F py
2307
28 -0.218927 3 H s 16 0.199308 2 F px
2779
2310
Vector 9 Occ=2.000000D+00 E=-2.860049D-01
2780
2311
MO Center= -7.5D-02, -7.5D-02, -2.5D-01, r^2= 1.3D+00
2781
2312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2782
2313
----- ------------ --------------- ----- ------------ ---------------
2783
24 -0.286936 2 F px 25 0.285541 2 F py
2784
20 -0.275303 2 F px 21 0.273965 2 F py
2785
16 -0.199321 2 F px 17 0.198352 2 F py
2786
34 -0.189863 5 H s 31 0.189330 4 H s
2314
24 -0.285560 2 F px 25 0.286917 2 F py
2315
20 -0.273983 2 F px 21 0.275285 2 F py
2316
16 -0.198366 2 F px 17 0.199308 2 F py
2317
31 0.189856 4 H s 34 -0.189337 5 H s
2788
2319
Vector 10 Occ=0.000000D+00 E= 3.780089D-02
2789
2320
MO Center= -7.0D-07, -7.0D-07, 1.0D+00, r^2= 4.5D+00
2790
2321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2791
2322
----- ------------ --------------- ----- ------------ ---------------
2792
10 1.807163 1 C s 35 -0.878124 5 H s
2793
32 -0.878124 4 H s 29 -0.878122 3 H s
2323
10 1.807163 1 C s 29 -0.878122 3 H s
2324
32 -0.878124 4 H s 35 -0.878124 5 H s
2794
2325
13 0.501354 1 C pz 6 0.217553 1 C s
2795
2326
9 0.153821 1 C pz
2797
2328
Vector 11 Occ=0.000000D+00 E= 6.054156D-02
2798
2329
MO Center= 3.8D-08, 3.8D-08, 5.6D-01, r^2= 2.2D+00
2799
2330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2800
2331
----- ------------ --------------- ----- ------------ ---------------
2801
13 -0.989157 1 C pz 10 0.806133 1 C s
2802
23 -0.783867 2 F s 26 -0.484937 2 F pz
2803
9 -0.297347 1 C pz 22 -0.241339 2 F pz
2804
6 0.231499 1 C s 29 -0.183962 3 H s
2805
35 -0.183962 5 H s 32 -0.183962 4 H s
2332
13 0.989157 1 C pz 10 -0.806133 1 C s
2333
23 0.783867 2 F s 26 0.484937 2 F pz
2334
9 0.297347 1 C pz 22 0.241339 2 F pz
2335
6 -0.231499 1 C s 29 0.183962 3 H s
2336
32 0.183962 4 H s 35 0.183962 5 H s
2807
2338
Vector 12 Occ=0.000000D+00 E= 9.291427D-02
2808
2339
MO Center= 4.9D-01, 4.9D-01, 1.1D+00, r^2= 4.0D+00
2809
2340
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2810
2341
----- ------------ --------------- ----- ------------ ---------------
2811
29 1.882881 3 H s 35 -0.941732 5 H s
2812
32 -0.941148 4 H s 11 -0.772738 1 C px
2813
12 -0.772461 1 C py 7 -0.213513 1 C px
2814
8 -0.213437 1 C py 28 0.164191 3 H s
2342
29 1.882881 3 H s 32 -0.941741 4 H s
2343
35 -0.941139 5 H s 11 -0.772457 1 C px
2344
12 -0.772742 1 C py 7 -0.213436 1 C px
2345
8 -0.213515 1 C py 28 0.164191 3 H s
2816
2347
Vector 13 Occ=0.000000D+00 E= 9.291428D-02
2817
2348
MO Center= -4.9D-01, -4.9D-01, 1.1D+00, r^2= 4.0D+00
2818
2349
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2819
2350
----- ------------ --------------- ----- ------------ ---------------
2820
32 -1.630792 4 H s 35 1.630454 5 H s
2821
12 -0.772738 1 C py 11 0.772461 1 C px
2822
8 -0.213513 1 C py 7 0.213437 1 C px
2351
32 -1.630449 4 H s 35 1.630797 5 H s
2352
11 0.772742 1 C px 12 -0.772457 1 C py
2353
7 0.213515 1 C px 8 -0.213436 1 C py
2824
2355
Vector 14 Occ=0.000000D+00 E= 2.812990D-01
2825
2356
MO Center= 1.3D-01, 1.3D-01, 6.4D-01, r^2= 3.0D+00
2826
2357
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2827
2358
----- ------------ --------------- ----- ------------ ---------------
2828
34 1.127023 5 H s 31 -1.127002 4 H s
2829
11 1.043930 1 C px 12 -1.043896 1 C py
2830
35 -0.312155 5 H s 32 0.312149 4 H s
2831
24 -0.185198 2 F px 25 0.185192 2 F py
2359
31 1.127023 4 H s 34 -1.127002 5 H s
2360
11 -1.043896 1 C px 12 1.043930 1 C py
2361
32 -0.312155 4 H s 35 0.312149 5 H s
2362
24 0.185192 2 F px 25 -0.185198 2 F py
2833
2364
Vector 15 Occ=0.000000D+00 E= 2.812992D-01
2834
2365
MO Center= -1.3D-01, -1.3D-01, 6.4D-01, r^2= 3.0D+00
2835
2366
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2836
2367
----- ------------ --------------- ----- ------------ ---------------
2837
28 1.301362 3 H s 12 -1.043929 1 C py
2838
11 -1.043895 1 C px 31 -0.650698 4 H s
2839
34 -0.650662 5 H s 29 -0.360444 3 H s
2840
25 0.185198 2 F py 24 0.185192 2 F px
2841
32 0.180227 4 H s 35 0.180217 5 H s
2368
28 1.301362 3 H s 11 -1.043929 1 C px
2369
12 -1.043895 1 C py 31 -0.650662 4 H s
2370
34 -0.650699 5 H s 29 -0.360444 3 H s
2371
24 0.185198 2 F px 25 0.185192 2 F py
2372
32 0.180217 4 H s 35 0.180227 5 H s
2843
2374
Vector 16 Occ=0.000000D+00 E= 3.810331D-01
2844
2375
MO Center= -7.8D-08, -7.8D-08, 7.3D-01, r^2= 2.1D+00
2845
2376
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2846
2377
----- ------------ --------------- ----- ------------ ---------------
2847
13 -1.253259 1 C pz 9 0.736775 1 C pz
2848
6 -0.501829 1 C s 31 0.479979 4 H s
2849
34 0.479979 5 H s 28 0.479978 3 H s
2850
10 -0.468115 1 C s 23 -0.322391 2 F s
2851
5 0.260085 1 C pz 22 0.231116 2 F pz
2378
13 1.253259 1 C pz 9 -0.736775 1 C pz
2379
6 0.501829 1 C s 28 -0.479978 3 H s
2380
31 -0.479979 4 H s 34 -0.479979 5 H s
2381
10 0.468115 1 C s 23 0.322391 2 F s
2382
5 -0.260085 1 C pz 22 -0.231116 2 F pz
2853
2384
Vector 17 Occ=0.000000D+00 E= 4.359147D-01
2854
2385
MO Center= -5.2D-07, -5.2D-07, 7.0D-01, r^2= 2.6D+00
2855
2386
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2856
2387
----- ------------ --------------- ----- ------------ ---------------
2857
10 1.588960 1 C s 31 -1.110905 4 H s
2858
34 -1.110905 5 H s 28 -1.110904 3 H s
2388
10 1.588960 1 C s 28 -1.110904 3 H s
2389
31 -1.110905 4 H s 34 -1.110905 5 H s
2859
2390
9 0.509822 1 C pz 23 -0.456122 2 F s
2860
13 -0.327061 1 C pz 32 0.313182 4 H s
2861
35 0.313182 5 H s 29 0.313180 3 H s
2391
13 -0.327061 1 C pz 29 0.313180 3 H s
2392
32 0.313182 4 H s 35 0.313182 5 H s
2863
2394
Vector 18 Occ=0.000000D+00 E= 5.185140D-01
2864
2395
MO Center= -1.9D-01, -1.9D-01, 8.6D-01, r^2= 3.2D+00
2865
2396
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2866
2397
----- ------------ --------------- ----- ------------ ---------------
2867
35 1.733043 5 H s 32 -1.733036 4 H s
2868
11 1.407165 1 C px 12 -1.407154 1 C py
2869
7 -0.724524 1 C px 8 0.724519 1 C py
2870
34 -0.422337 5 H s 31 0.422335 4 H s
2871
3 -0.193237 1 C px 4 0.193235 1 C py
2398
32 1.733044 4 H s 35 -1.733035 5 H s
2399
11 -1.407153 1 C px 12 1.407166 1 C py
2400
7 0.724518 1 C px 8 -0.724525 1 C py
2401
31 -0.422337 4 H s 34 0.422335 5 H s
2402
3 0.193235 1 C px 4 -0.193237 1 C py
2873
2404
Vector 19 Occ=0.000000D+00 E= 5.185141D-01
2874
2405
MO Center= 1.9D-01, 1.9D-01, 8.6D-01, r^2= 3.2D+00
2875
2406
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2876
2407
----- ------------ --------------- ----- ------------ ---------------
2877
29 -2.001142 3 H s 12 1.407165 1 C py
2878
11 1.407154 1 C px 32 1.000577 4 H s
2879
35 1.000564 5 H s 8 -0.724524 1 C py
2880
7 -0.724519 1 C px 28 0.487672 3 H s
2881
31 -0.243836 4 H s 34 -0.243833 5 H s
2408
29 2.001142 3 H s 11 -1.407167 1 C px
2409
12 -1.407153 1 C py 32 -1.000562 4 H s
2410
35 -1.000579 5 H s 7 0.724525 1 C px
2411
8 0.724518 1 C py 28 -0.487672 3 H s
2412
31 0.243833 4 H s 34 0.243837 5 H s
3066
2597
Mulliken population analysis
3067
2598
----------------------------
3069
----- Total overlap population -----
3073
1 1 C s 0.6611242176 0.4924677130 0.0000000000 0.0000000000 0.0000000000 -0.0293625409 0.0000000000
3074
2 1 C s 0.4924677130 0.4889983339 0.0000000000 0.0000000000 0.0000000000 -0.0649696111 0.0000000000
3075
3 1 C px 0.0000000000 0.0000000000 0.0918686099 0.0000000000 0.0000000000 0.0000000000 0.0895250398
3076
4 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0918686099 0.0000000000 0.0000000000 0.0000000000
3077
5 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0574244124 0.0000000000 0.0000000000
3078
6 1 C s -0.0293625409 -0.0649696111 0.0000000000 0.0000000000 0.0000000000 0.4765673293 0.0000000000
3079
7 1 C px 0.0000000000 0.0000000000 0.0895250398 0.0000000000 0.0000000000 0.0000000000 0.2206805482
3080
8 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0895250398 0.0000000000 0.0000000000 0.0000000000
3081
9 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0570416083 0.0000000000 0.0000000000
3082
10 1 C s -0.0129223206 -0.0227006450 0.0000000000 0.0000000000 0.0000000000 0.2341845043 0.0000000000
3083
11 1 C px 0.0000000000 0.0000000000 0.0169222912 0.0000000000 0.0000000000 0.0000000000 0.0787901944
3084
12 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0169222912 0.0000000000 0.0000000000 0.0000000000
3085
13 1 C pz 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0056948573 0.0000000000 0.0000000000
3086
14 2 F s 0.0000000017 -0.0000000001 0.0000000000 0.0000000000 -0.0000027169 0.0000206286 0.0000000000
3087
15 2 F s 0.0000000006 0.0000000000 0.0000000000 0.0000000000 -0.0000024055 0.0000374059 0.0000000000
3088
16 2 F px 0.0000000000 0.0000000000 -0.0000012792 0.0000000000 0.0000000000 0.0000000000 0.0000375346
3089
17 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0000012792 0.0000000000 0.0000000000 0.0000000000
3090
18 2 F pz -0.0000022663 0.0000000632 0.0000000000 0.0000000000 0.0004339944 0.0024402372 0.0000000000
3091
19 2 F s 0.0000004866 0.0000014914 0.0000000000 0.0000000000 0.0007517319 -0.0014427631 0.0000000000
3092
20 2 F px 0.0000000000 0.0000000000 -0.0000179084 0.0000000000 0.0000000000 0.0000000000 0.0005644617
3093
21 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0000179084 0.0000000000 0.0000000000 0.0000000000
3094
22 2 F pz -0.0001750074 -0.0002048149 0.0000000000 0.0000000000 0.0089323474 0.0178551731 0.0000000000
3095
23 2 F s 0.0004490608 0.0008617778 0.0000000000 0.0000000000 0.0009872556 -0.0184163486 0.0000000000
3096
24 2 F px 0.0000000000 0.0000000000 -0.0012869213 0.0000000000 0.0000000000 0.0000000000 -0.0041653083
3097
25 2 F py 0.0000000000 0.0000000000 0.0000000000 -0.0012869213 0.0000000000 0.0000000000 0.0000000000
3098
26 2 F pz -0.0016111274 -0.0031157711 0.0000000000 0.0000000000 0.0196530825 0.0389588171 0.0000000000
3099
27 3 H s -0.0002533650 -0.0003573743 0.0038650522 0.0038650522 0.0007463420 0.0167177709 0.0213457963
3100
28 3 H s -0.0014094435 -0.0026590311 0.0088064982 0.0088064982 0.0011918280 0.0348573166 0.0374286269
3101
29 3 H s 0.0002678967 0.0003127819 0.0013872850 0.0013872850 0.0001892791 -0.0016753393 0.0073426113
3102
30 4 H s -0.0002533650 -0.0003573743 0.0005178190 0.0072122855 0.0007463419 0.0167177703 0.0028597939
3103
31 4 H s -0.0014094438 -0.0026590317 0.0011798465 0.0164331494 0.0011918291 0.0348573281 0.0050144799
3104
32 4 H s 0.0002678972 0.0003127829 0.0001858609 0.0025887071 0.0001892795 -0.0016753500 0.0009837225
3105
33 5 H s -0.0002533650 -0.0003573743 0.0072122855 0.0005178190 0.0007463419 0.0167177703 0.0398317957
3106
34 5 H s -0.0014094438 -0.0026590317 0.0164331494 0.0011798465 0.0011918291 0.0348573282 0.0698427593
3107
35 5 H s 0.0002678972 0.0003127829 0.0025887071 0.0001858609 0.0001892795 -0.0016753500 0.0137014880
3111
1 1 C s 0.0000000000 0.0000000000 -0.0129223206 0.0000000000 0.0000000000 0.0000000000 0.0000000017
3112
2 1 C s 0.0000000000 0.0000000000 -0.0227006450 0.0000000000 0.0000000000 0.0000000000 -0.0000000001
3113
3 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0169222912 0.0000000000 0.0000000000 0.0000000000
3114
4 1 C py 0.0895250398 0.0000000000 0.0000000000 0.0000000000 0.0169222912 0.0000000000 0.0000000000
3115
5 1 C pz 0.0000000000 0.0570416083 0.0000000000 0.0000000000 0.0000000000 0.0056948573 -0.0000027169
3116
6 1 C s 0.0000000000 0.0000000000 0.2341845043 0.0000000000 0.0000000000 0.0000000000 0.0000206286
3117
7 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0787901944 0.0000000000 0.0000000000 0.0000000000
3118
8 1 C py 0.2206805482 0.0000000000 0.0000000000 0.0000000000 0.0787901944 0.0000000000 0.0000000000
3119
9 1 C pz 0.0000000000 0.1436390939 0.0000000000 0.0000000000 0.0000000000 0.0264318608 -0.0001960837
3120
10 1 C s 0.0000000000 0.0000000000 0.2265925123 0.0000000000 0.0000000000 0.0000000000 0.0007595419
3121
11 1 C px 0.0000000000 0.0000000000 0.0000000000 0.0735795698 0.0000000000 0.0000000000 0.0000000000
3122
12 1 C py 0.0787901944 0.0000000000 0.0000000000 0.0000000000 0.0735795698 0.0000000000 0.0000000000
3123
13 1 C pz 0.0000000000 0.0264318608 0.0000000000 0.0000000000 0.0000000000 0.0163125740 0.0003666292
3124
14 2 F s 0.0000000000 -0.0001960837 0.0007595419 0.0000000000 0.0000000000 0.0003666292 0.6357387083
3125
15 2 F s 0.0000000000 -0.0003175929 0.0011268166 0.0000000000 0.0000000000 0.0005312954 0.5182662404
3126
16 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0012424929 0.0000000000 0.0000000000 0.0000000000
3127
17 2 F py 0.0000375346 0.0000000000 0.0000000000 0.0000000000 0.0012424929 0.0000000000 0.0000000000
3128
18 2 F pz 0.0000000000 0.0096121801 0.0000726235 0.0000000000 0.0000000000 0.0008209194 0.0000000000
3129
19 2 F s 0.0000000000 0.0064760146 -0.0179443331 0.0000000000 0.0000000000 -0.0070315861 -0.0527244068
3130
20 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0077050829 0.0000000000 0.0000000000 0.0000000000
3131
21 2 F py 0.0005644617 0.0000000000 0.0000000000 0.0000000000 0.0077050829 0.0000000000 0.0000000000
3132
22 2 F pz 0.0000000000 0.0522596411 0.0003780911 0.0000000000 0.0000000000 0.0041594512 0.0000000000
3133
23 2 F s 0.0000000000 0.0006304942 -0.0443101250 0.0000000000 0.0000000000 -0.0109351639 -0.0225632236
3134
24 2 F px 0.0000000000 0.0000000000 0.0000000000 0.0193570198 0.0000000000 0.0000000000 0.0000000000
3135
25 2 F py -0.0041653082 0.0000000000 0.0000000000 0.0000000000 0.0193570198 0.0000000000 0.0000000000
3136
26 2 F pz 0.0000000000 0.0669426535 -0.0052315583 0.0000000000 0.0000000000 0.0060300188 0.0000000000
3137
27 3 H s 0.0213457962 0.0039850862 0.0185418962 0.0104846838 0.0104846838 0.0019929619 0.0000000005
3138
28 3 H s 0.0374286269 0.0049624345 0.0377251876 0.0218112898 0.0218112898 0.0031849471 0.0000025898
3139
29 3 H s 0.0073426113 0.0010700158 0.0022679543 0.0067119802 0.0067119802 0.0006375014 -0.0000337768
3140
30 4 H s 0.0398317957 0.0039850872 0.0185418922 0.0014046856 0.0195646951 0.0019929637 0.0000000005
3141
31 4 H s 0.0698427593 0.0049624423 0.0377251549 0.0029221752 0.0407004631 0.0031849605 0.0000025898
3142
32 4 H s 0.0137014880 0.0010700186 0.0022679161 0.0008992428 0.0125247443 0.0006375069 -0.0000337767
3143
33 5 H s 0.0028597939 0.0039850872 0.0185418922 0.0195646951 0.0014046856 0.0019929637 0.0000000005
3144
34 5 H s 0.0050144799 0.0049624423 0.0377251549 0.0407004631 0.0029221752 0.0031849604 0.0000025898
3145
35 5 H s 0.0009837225 0.0010700186 0.0022679161 0.0125247443 0.0008992428 0.0006375069 -0.0000337767
3147
15 16 17 18 19 20 21
3149
1 1 C s 0.0000000006 0.0000000000 0.0000000000 -0.0000022663 0.0000004866 0.0000000000 0.0000000000
3150
2 1 C s 0.0000000000 0.0000000000 0.0000000000 0.0000000632 0.0000014914 0.0000000000 0.0000000000
3151
3 1 C px 0.0000000000 -0.0000012792 0.0000000000 0.0000000000 0.0000000000 -0.0000179084 0.0000000000
3152
4 1 C py 0.0000000000 0.0000000000 -0.0000012792 0.0000000000 0.0000000000 0.0000000000 -0.0000179084
3153
5 1 C pz -0.0000024055 0.0000000000 0.0000000000 0.0004339944 0.0007517319 0.0000000000 0.0000000000
3154
6 1 C s 0.0000374059 0.0000000000 0.0000000000 0.0024402372 -0.0014427631 0.0000000000 0.0000000000
3155
7 1 C px 0.0000000000 0.0000375346 0.0000000000 0.0000000000 0.0000000000 0.0005644617 0.0000000000
3156
8 1 C py 0.0000000000 0.0000000000 0.0000375346 0.0000000000 0.0000000000 0.0000000000 0.0005644617
3157
9 1 C pz -0.0003175929 0.0000000000 0.0000000000 0.0096121801 0.0064760146 0.0000000000 0.0000000000
3158
10 1 C s 0.0011268166 0.0000000000 0.0000000000 0.0000726235 -0.0179443331 0.0000000000 0.0000000000
3159
11 1 C px 0.0000000000 0.0012424929 0.0000000000 0.0000000000 0.0000000000 0.0077050829 0.0000000000
3160
12 1 C py 0.0000000000 0.0000000000 0.0012424929 0.0000000000 0.0000000000 0.0000000000 0.0077050829
3161
13 1 C pz 0.0005312954 0.0000000000 0.0000000000 0.0008209194 -0.0070315861 0.0000000000 0.0000000000
3162
14 2 F s 0.5182662404 0.0000000000 0.0000000000 0.0000000000 -0.0527244068 0.0000000000 0.0000000000
3163
15 2 F s 0.5295205178 0.0000000000 0.0000000000 0.0000000000 -0.0973690402 0.0000000000 0.0000000000
3164
16 2 F px 0.0000000000 0.2071137377 0.0000000000 0.0000000000 0.0000000000 0.1749081128 0.0000000000
3165
17 2 F py 0.0000000000 0.0000000000 0.2071137377 0.0000000000 0.0000000000 0.0000000000 0.1749081128
3166
18 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.1432156056 0.0000000000 0.0000000000 0.0000000000
3167
19 2 F s -0.0973690402 0.0000000000 0.0000000000 0.0000000000 0.7667828190 0.0000000000 0.0000000000
3168
20 2 F px 0.0000000000 0.1749081128 0.0000000000 0.0000000000 0.0000000000 0.4010726895 0.0000000000
3169
21 2 F py 0.0000000000 0.0000000000 0.1749081128 0.0000000000 0.0000000000 0.0000000000 0.4010726895
3170
22 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.1242164512 0.0000000000 0.0000000000 0.0000000000
3171
23 2 F s -0.0367978655 0.0000000000 0.0000000000 0.0000000000 0.4821423223 0.0000000000 0.0000000000
3172
24 2 F px 0.0000000000 0.0547002671 0.0000000000 0.0000000000 0.0000000000 0.2460202887 0.0000000000
3173
25 2 F py 0.0000000000 0.0000000000 0.0547002671 0.0000000000 0.0000000000 0.0000000000 0.2460202887
3174
26 2 F pz 0.0000000000 0.0000000000 0.0000000000 0.0328765156 0.0000000000 0.0000000000 0.0000000000
3175
27 3 H s 0.0000000002 -0.0000000281 -0.0000000281 -0.0000000468 -0.0000021102 -0.0000052689 -0.0000052689
3176
28 3 H s 0.0000051374 -0.0001012149 -0.0001012149 -0.0000516764 -0.0002274534 -0.0008597530 -0.0008597530
3177
29 3 H s -0.0000531777 -0.0001482870 -0.0001482870 -0.0001921176 0.0009608823 -0.0009243182 -0.0009243182
3178
30 4 H s 0.0000000002 -0.0000000038 -0.0000000524 -0.0000000468 -0.0000021102 -0.0000007059 -0.0000098318
3179
31 4 H s 0.0000051375 -0.0000135602 -0.0001888697 -0.0000516765 -0.0002274547 -0.0001151845 -0.0016043216
3180
32 4 H s -0.0000531775 -0.0000198665 -0.0002767064 -0.0001921180 0.0009608787 -0.0001238339 -0.0017247950
3181
33 5 H s 0.0000000002 -0.0000000524 -0.0000000038 -0.0000000468 -0.0000021102 -0.0000098318 -0.0000007059
3182
34 5 H s 0.0000051375 -0.0001888697 -0.0000135602 -0.0000516765 -0.0002274547 -0.0016043216 -0.0001151845
3183
35 5 H s -0.0000531775 -0.0002767064 -0.0000198665 -0.0001921180 0.0009608787 -0.0017247950 -0.0001238339
3185
22 23 24 25 26 27 28
3187
1 1 C s -0.0001750074 0.0004490608 0.0000000000 0.0000000000 -0.0016111274 -0.0002533650 -0.0014094435
3188
2 1 C s -0.0002048149 0.0008617778 0.0000000000 0.0000000000 -0.0031157711 -0.0003573743 -0.0026590311
3189
3 1 C px 0.0000000000 0.0000000000 -0.0012869213 0.0000000000 0.0000000000 0.0038650522 0.0088064982
3190
4 1 C py 0.0000000000 0.0000000000 0.0000000000 -0.0012869213 0.0000000000 0.0038650522 0.0088064982
3191
5 1 C pz 0.0089323474 0.0009872556 0.0000000000 0.0000000000 0.0196530825 0.0007463420 0.0011918280
3192
6 1 C s 0.0178551731 -0.0184163486 0.0000000000 0.0000000000 0.0389588171 0.0167177709 0.0348573166
3193
7 1 C px 0.0000000000 0.0000000000 -0.0041653083 0.0000000000 0.0000000000 0.0213457963 0.0374286269
3194
8 1 C py 0.0000000000 0.0000000000 0.0000000000 -0.0041653082 0.0000000000 0.0213457962 0.0374286269
3195
9 1 C pz 0.0522596411 0.0006304942 0.0000000000 0.0000000000 0.0669426535 0.0039850862 0.0049624345
3196
10 1 C s 0.0003780911 -0.0443101250 0.0000000000 0.0000000000 -0.0052315583 0.0185418962 0.0377251876
3197
11 1 C px 0.0000000000 0.0000000000 0.0193570198 0.0000000000 0.0000000000 0.0104846838 0.0218112898
3198
12 1 C py 0.0000000000 0.0000000000 0.0000000000 0.0193570198 0.0000000000 0.0104846838 0.0218112898
3199
13 1 C pz 0.0041594512 -0.0109351639 0.0000000000 0.0000000000 0.0060300188 0.0019929619 0.0031849471
3200
14 2 F s 0.0000000000 -0.0225632236 0.0000000000 0.0000000000 0.0000000000 0.0000000005 0.0000025898
3201
15 2 F s 0.0000000000 -0.0367978655 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000051374
3202
16 2 F px 0.0000000000 0.0000000000 0.0547002671 0.0000000000 0.0000000000 -0.0000000281 -0.0001012149
3203
17 2 F py 0.0000000000 0.0000000000 0.0000000000 0.0547002671 0.0000000000 -0.0000000281 -0.0001012149
3204
18 2 F pz 0.1242164512 0.0000000000 0.0000000000 0.0000000000 0.0328765156 -0.0000000468 -0.0000516764
3205
19 2 F s 0.0000000000 0.4821423223 0.0000000000 0.0000000000 0.0000000000 -0.0000021102 -0.0002274534
3206
20 2 F px 0.0000000000 0.0000000000 0.2460202887 0.0000000000 0.0000000000 -0.0000052689 -0.0008597530
3207
21 2 F py 0.0000000000 0.0000000000 0.0000000000 0.2460202887 0.0000000000 -0.0000052689 -0.0008597530
3208
22 2 F pz 0.2929430543 0.0000000000 0.0000000000 0.0000000000 0.1519294415 -0.0000096072 -0.0004610312
3209
23 2 F s 0.0000000000 0.5544472589 0.0000000000 0.0000000000 0.0000000000 -0.0002582318 -0.0014169722
3210
24 2 F px 0.0000000000 0.0000000000 0.4007686059 0.0000000000 0.0000000000 -0.0005942353 -0.0062191603
3211
25 2 F py 0.0000000000 0.0000000000 0.0000000000 0.4007686058 0.0000000000 -0.0005942353 -0.0062191603
3212
26 2 F pz 0.1519294415 0.0000000000 0.0000000000 0.0000000000 0.2095751552 -0.0008803272 -0.0032306668
3213
27 3 H s -0.0000096072 -0.0002582318 -0.0005942353 -0.0005942353 -0.0008803272 0.0856185203 0.0802332464
3214
28 3 H s -0.0004610312 -0.0014169722 -0.0062191603 -0.0062191603 -0.0032306668 0.0802332464 0.1647123304
3215
29 3 H s -0.0012486561 0.0028003560 -0.0041116462 -0.0041116462 -0.0042312432 0.0155356448 0.0516593891
3216
30 4 H s -0.0000096072 -0.0002582311 -0.0000796126 -0.0011088581 -0.0008803262 -0.0000096939 -0.0009652996
3217
31 4 H s -0.0004610326 -0.0014169659 -0.0008332069 -0.0116051172 -0.0032306636 -0.0009653000 -0.0083452619
3218
32 4 H s -0.0012486592 0.0028003662 -0.0005508517 -0.0076724131 -0.0042312468 -0.0022327333 -0.0095876489
3219
33 5 H s -0.0000096072 -0.0002582311 -0.0011088581 -0.0000796126 -0.0008803262 -0.0000096939 -0.0009652996
3220
34 5 H s -0.0004610326 -0.0014169659 -0.0116051172 -0.0008332069 -0.0032306636 -0.0009653000 -0.0083452619
3221
35 5 H s -0.0012486592 0.0028003662 -0.0076724131 -0.0005508517 -0.0042312468 -0.0022327333 -0.0095876489
3223
29 30 31 32 33 34 35
3225
1 1 C s 0.0002678967 -0.0002533650 -0.0014094438 0.0002678972 -0.0002533650 -0.0014094438 0.0002678972
3226
2 1 C s 0.0003127819 -0.0003573743 -0.0026590317 0.0003127829 -0.0003573743 -0.0026590317 0.0003127829
3227
3 1 C px 0.0013872850 0.0005178190 0.0011798465 0.0001858609 0.0072122855 0.0164331494 0.0025887071
3228
4 1 C py 0.0013872850 0.0072122855 0.0164331494 0.0025887071 0.0005178190 0.0011798465 0.0001858609
3229
5 1 C pz 0.0001892791 0.0007463419 0.0011918291 0.0001892795 0.0007463419 0.0011918291 0.0001892795
3230
6 1 C s -0.0016753393 0.0167177703 0.0348573281 -0.0016753500 0.0167177703 0.0348573282 -0.0016753500
3231
7 1 C px 0.0073426113 0.0028597939 0.0050144799 0.0009837225 0.0398317957 0.0698427593 0.0137014880
3232
8 1 C py 0.0073426113 0.0398317957 0.0698427593 0.0137014880 0.0028597939 0.0050144799 0.0009837225
3233
9 1 C pz 0.0010700158 0.0039850872 0.0049624423 0.0010700186 0.0039850872 0.0049624423 0.0010700186
3234
10 1 C s 0.0022679543 0.0185418922 0.0377251549 0.0022679161 0.0185418922 0.0377251549 0.0022679161
3235
11 1 C px 0.0067119802 0.0014046856 0.0029221752 0.0008992428 0.0195646951 0.0407004631 0.0125247443
3236
12 1 C py 0.0067119802 0.0195646951 0.0407004631 0.0125247443 0.0014046856 0.0029221752 0.0008992428
3237
13 1 C pz 0.0006375014 0.0019929637 0.0031849605 0.0006375069 0.0019929637 0.0031849604 0.0006375069
3238
14 2 F s -0.0000337768 0.0000000005 0.0000025898 -0.0000337767 0.0000000005 0.0000025898 -0.0000337767
3239
15 2 F s -0.0000531777 0.0000000002 0.0000051375 -0.0000531775 0.0000000002 0.0000051375 -0.0000531775
3240
16 2 F px -0.0001482870 -0.0000000038 -0.0000135602 -0.0000198665 -0.0000000524 -0.0001888697 -0.0002767064
3241
17 2 F py -0.0001482870 -0.0000000524 -0.0001888697 -0.0002767064 -0.0000000038 -0.0000135602 -0.0000198665
3242
18 2 F pz -0.0001921176 -0.0000000468 -0.0000516765 -0.0001921180 -0.0000000468 -0.0000516765 -0.0001921180
3243
19 2 F s 0.0009608823 -0.0000021102 -0.0002274547 0.0009608787 -0.0000021102 -0.0002274547 0.0009608787
3244
20 2 F px -0.0009243182 -0.0000007059 -0.0001151845 -0.0001238339 -0.0000098318 -0.0016043216 -0.0017247950
3245
21 2 F py -0.0009243182 -0.0000098318 -0.0016043216 -0.0017247950 -0.0000007059 -0.0001151845 -0.0001238339
3246
22 2 F pz -0.0012486561 -0.0000096072 -0.0004610326 -0.0012486592 -0.0000096072 -0.0004610326 -0.0012486592
3247
23 2 F s 0.0028003560 -0.0002582311 -0.0014169659 0.0028003662 -0.0002582311 -0.0014169659 0.0028003662
3248
24 2 F px -0.0041116462 -0.0000796126 -0.0008332069 -0.0005508517 -0.0011088581 -0.0116051172 -0.0076724131
3249
25 2 F py -0.0041116462 -0.0011088581 -0.0116051172 -0.0076724131 -0.0000796126 -0.0008332069 -0.0005508517
3250
26 2 F pz -0.0042312432 -0.0008803262 -0.0032306636 -0.0042312468 -0.0008803262 -0.0032306636 -0.0042312468
3251
27 3 H s 0.0155356448 -0.0000096939 -0.0009653000 -0.0022327333 -0.0000096939 -0.0009653000 -0.0022327333
3252
28 3 H s 0.0516593891 -0.0009652996 -0.0083452619 -0.0095876489 -0.0009652996 -0.0083452619 -0.0095876489
3253
29 3 H s 0.0295563410 -0.0022327352 -0.0095876641 -0.0068470170 -0.0022327352 -0.0095876641 -0.0068470170
3254
30 4 H s -0.0022327352 0.0856185147 0.0802332454 0.0155356294 -0.0000096939 -0.0009652988 -0.0022327327
3255
31 4 H s -0.0095876641 0.0802332454 0.1647123345 0.0516593198 -0.0009652988 -0.0083452397 -0.0095876305
3256
32 4 H s -0.0068470170 0.0155356294 0.0516593198 0.0295562613 -0.0022327327 -0.0095876305 -0.0068469887
3257
33 5 H s -0.0022327352 -0.0000096939 -0.0009652988 -0.0022327327 0.0856185147 0.0802332454 0.0155356294
3258
34 5 H s -0.0095876641 -0.0009652988 -0.0083452397 -0.0095876305 0.0802332454 0.1647123345 0.0516593198
3259
35 5 H s -0.0068470170 -0.0022327327 -0.0095876305 -0.0068469887 0.0155356294 0.0516593198 0.0295562613
3261
----- Total gross population in ao -----
3299
----- Total overlap population condensed to atoms -----
3303
1 C 4.9555968833 0.1774806117 0.3606642942 0.3606643205 0.3606643206
3304
2 F 0.1774806117 9.2526007292 -0.0344559520 -0.0344559114 -0.0344559114
3305
3 H 0.3606642942 -0.0344559520 0.5747437523 -0.0407733540 -0.0407733540
3306
4 H 0.3606643205 -0.0344559114 -0.0407733540 0.5747434996 -0.0407732463
3307
5 H 0.3606643206 -0.0344559114 -0.0407733540 -0.0407732463 0.5747434996
3309
2600
Total S,P,D,... shell population
3310
2601
--------------------------------