392
394
2-e energy = 18.301837
396
Time after variat. SCF: 1.6
397
Time prior to 1st pass: 1.6
398
Grid integrated density: 7.999999971095
398
Time after variat. SCF: 2.3
399
Time prior to 1st pass: 2.3
400
Grid integrated density: 7.999999956035
399
401
Requested integration accuracy: 0.10E-19
401
403
Memory utilization after 1st SCF pass:
402
Heap Space remaining (MW): 6.05 6045224
404
Heap Space remaining (MW): 6.05 6045363
403
405
Stack Space remaining (MW): 52.43 52427190
405
407
convergence iter energy DeltaE RMS-Dens Diis-err time
406
408
---------------- ----- ----------------- --------- --------- --------- ------
407
d= 0,ls=0.0,diis 1 -39.1543657882 -4.53D+01 8.93D-03 6.65D-02 2.0
409
d= 0,ls=0.0,diis 1 -39.1543661067 -4.53D+01 8.93D-03 6.65D-02 2.8
408
410
4.51D-03 5.41D-02
409
Grid integrated density: 7.999999999699
411
Grid integrated density: 7.999999973249
410
412
Requested integration accuracy: 0.10E-19
411
d= 0,ls=0.0,diis 2 -39.1708777166 -1.65D-02 4.75D-03 1.39D-02 2.3
413
d= 0,ls=0.0,diis 2 -39.1708741553 -1.65D-02 4.75D-03 1.39D-02 3.4
412
414
3.23D-03 9.49D-03
413
Grid integrated density: 8.000000000042
415
Grid integrated density: 8.000000000037
414
416
Requested integration accuracy: 0.10E-19
415
d= 0,ls=0.0,diis 3 -39.1749869667 -4.11D-03 2.14D-03 5.85D-03 2.6
417
d= 0,ls=0.0,diis 3 -39.1749883596 -4.11D-03 2.14D-03 5.85D-03 4.0
416
418
1.04D-03 2.67D-03
417
Grid integrated density: 7.999999999928
419
Grid integrated density: 7.999999999922
418
420
Requested integration accuracy: 0.10E-19
419
d= 0,ls=0.0,diis 4 -39.1772952647 -2.31D-03 1.22D-04 2.22D-05 2.9
421
d= 0,ls=0.0,diis 4 -39.1772952617 -2.31D-03 1.22D-04 2.22D-05 4.6
420
422
1.93D-04 4.18D-05
421
Grid integrated density: 7.999999999957
422
Requested integration accuracy: 0.10E-19
423
d= 0,ls=0.0,diis 5 -39.1773173135 -2.20D-05 5.54D-05 2.78D-06 3.2
425
Grid integrated density: 7.999999999959
426
Requested integration accuracy: 0.10E-19
427
d= 0,ls=0.0,diis 6 -39.1773186737 -1.36D-06 9.90D-06 5.06D-08 3.5
429
Grid integrated density: 7.999999999960
430
Requested integration accuracy: 0.10E-19
431
d= 0,ls=0.0,diis 7 -39.1773187164 -4.27D-08 7.92D-07 2.49D-10 3.9
433
Grid integrated density: 7.999999999960
434
Requested integration accuracy: 0.10E-19
435
d= 0,ls=0.0,diis 8 -39.1773187168 -3.76D-10 1.30D-07 8.76D-12 4.2
423
Grid integrated density: 7.999999999950
424
Requested integration accuracy: 0.10E-19
425
d= 0,ls=0.0,diis 5 -39.1773173129 -2.21D-05 5.54D-05 2.78D-06 5.2
427
Grid integrated density: 7.999999999953
428
Requested integration accuracy: 0.10E-19
429
d= 0,ls=0.0,diis 6 -39.1773186737 -1.36D-06 9.94D-06 5.07D-08 5.8
431
Grid integrated density: 7.999999999954
432
Requested integration accuracy: 0.10E-19
433
d= 0,ls=0.0,diis 7 -39.1773187164 -4.28D-08 8.07D-07 2.46D-10 6.4
435
Grid integrated density: 7.999999999954
436
Requested integration accuracy: 0.10E-19
437
d= 0,ls=0.0,diis 8 -39.1773187168 -3.76D-10 1.30D-07 8.75D-12 7.0
439
Grid integrated density: 7.999999999954
440
Requested integration accuracy: 0.10E-19
441
d= 0,ls=0.0,diis 9 -39.1773187168 -6.33D-12 1.85D-08 1.23D-13 7.6
443
Grid integrated density: 7.999999999954
444
Requested integration accuracy: 0.10E-19
445
d= 0,ls=0.0,diis 10 -39.1773187168 -2.70D-13 1.26D-09 2.01D-15 8.2
447
Grid integrated density: 7.999999999954
448
Requested integration accuracy: 0.10E-19
449
Singularity in Pulay matrix. Error and Fock matrices removed.
450
Singularity in Pulay matrix. Error and Fock matrices removed.
451
Singularity in Pulay matrix. Error and Fock matrices removed.
452
Singularity in Pulay matrix. Error and Fock matrices removed.
453
Singularity in Pulay matrix. Error and Fock matrices removed.
454
Singularity in Pulay matrix. Error and Fock matrices removed.
455
d= 0,ls=0.0,diis 11 -39.1773187168 4.97D-14 9.67D-11 4.86D-18 8.8
457
Grid integrated density: 7.999999999954
458
Requested integration accuracy: 0.10E-19
459
Singularity in Pulay matrix. Error and Fock matrices removed.
460
Singularity in Pulay matrix. Error and Fock matrices removed.
461
Singularity in Pulay matrix. Error and Fock matrices removed.
462
Singularity in Pulay matrix. Error and Fock matrices removed.
463
Singularity in Pulay matrix. Error and Fock matrices removed.
464
d= 0,ls=0.0,diis 12 -39.1773187168 3.55D-14 4.65D-11 6.09D-19 9.4
466
Grid integrated density: 7.999999999954
467
Requested integration accuracy: 0.10E-19
468
Singularity in Pulay matrix. Error and Fock matrices removed.
469
d= 0,ls=0.0,diis 13 -39.1773187168 -8.53D-14 2.95D-11 2.64D-19 10.0
471
Grid integrated density: 7.999999999954
472
Requested integration accuracy: 0.10E-19
473
Singularity in Pulay matrix. Error and Fock matrices removed.
474
d= 0,ls=0.0,diis 14 -39.1773187168 1.42D-14 2.69D-11 2.31D-19 10.6
476
Grid integrated density: 7.999999999954
477
Requested integration accuracy: 0.10E-19
478
Singularity in Pulay matrix. Error and Fock matrices removed.
479
d= 0,ls=0.0,diis 15 -39.1773187168 7.11D-15 2.74D-11 2.50D-19 11.2
481
Grid integrated density: 7.999999999954
482
Requested integration accuracy: 0.10E-19
483
Singularity in Pulay matrix. Error and Fock matrices removed.
484
d= 0,ls=0.0,diis 16 -39.1773187168 6.39D-14 3.06D-11 3.17D-19 11.8
486
Grid integrated density: 7.999999999954
487
Requested integration accuracy: 0.10E-19
488
Singularity in Pulay matrix. Error and Fock matrices removed.
489
d= 0,ls=0.0,diis 17 -39.1773187168 -1.07D-13 3.48D-11 4.13D-19 12.4
491
Grid integrated density: 7.999999999954
492
Requested integration accuracy: 0.10E-19
493
Singularity in Pulay matrix. Error and Fock matrices removed.
494
d= 0,ls=0.0,diis 18 -39.1773187168 -9.24D-14 3.99D-11 5.42D-19 13.0
496
Grid integrated density: 7.999999999954
497
Requested integration accuracy: 0.10E-19
498
Singularity in Pulay matrix. Error and Fock matrices removed.
499
d= 0,ls=0.0,diis 19 -39.1773187168 1.21D-13 4.58D-11 7.14D-19 13.6
501
Grid integrated density: 7.999999999954
502
Requested integration accuracy: 0.10E-19
503
Singularity in Pulay matrix. Error and Fock matrices removed.
504
d= 0,ls=0.0,diis 20 -39.1773187168 -4.97D-14 5.25D-11 9.41D-19 14.2
506
Grid integrated density: 7.999999999954
507
Requested integration accuracy: 0.10E-19
508
Singularity in Pulay matrix. Error and Fock matrices removed.
509
d= 0,ls=0.0,diis 21 -39.1773187168 6.39D-14 6.03D-11 1.24D-18 14.8
511
Grid integrated density: 7.999999999954
512
Requested integration accuracy: 0.10E-19
513
Singularity in Pulay matrix. Error and Fock matrices removed.
514
d= 0,ls=0.0,diis 22 -39.1773187168 -4.97D-14 6.92D-11 1.63D-18 15.4
516
Grid integrated density: 7.999999999954
517
Requested integration accuracy: 0.10E-19
518
Singularity in Pulay matrix. Error and Fock matrices removed.
519
d= 0,ls=0.0,diis 23 -39.1773187168 4.26D-14 7.95D-11 2.15D-18 16.0
521
Grid integrated density: 7.999999999954
522
Requested integration accuracy: 0.10E-19
523
Singularity in Pulay matrix. Error and Fock matrices removed.
524
d= 0,ls=0.0,diis 24 -39.1773187168 -1.56D-13 9.12D-11 2.84D-18 16.6
526
Grid integrated density: 7.999999999954
527
Requested integration accuracy: 0.10E-19
528
Singularity in Pulay matrix. Error and Fock matrices removed.
529
d= 0,ls=0.0,diis 25 -39.1773187168 2.20D-13 1.05D-10 3.74D-18 17.2
531
Grid integrated density: 7.999999999954
532
Requested integration accuracy: 0.10E-19
533
Singularity in Pulay matrix. Error and Fock matrices removed.
534
d= 0,ls=0.0,diis 26 -39.1773187168 -8.53D-14 1.20D-10 4.93D-18 17.8
536
Grid integrated density: 7.999999999954
537
Requested integration accuracy: 0.10E-19
538
Singularity in Pulay matrix. Error and Fock matrices removed.
539
d= 0,ls=0.0,diis 27 -39.1773187168 1.35D-13 1.38D-10 6.50D-18 18.4
541
Grid integrated density: 7.999999999954
542
Requested integration accuracy: 0.10E-19
543
Singularity in Pulay matrix. Error and Fock matrices removed.
544
d= 0,ls=0.0,diis 28 -39.1773187168 -2.20D-13 1.58D-10 8.57D-18 19.0
546
Grid integrated density: 7.999999999954
547
Requested integration accuracy: 0.10E-19
548
Singularity in Pulay matrix. Error and Fock matrices removed.
549
d= 0,ls=0.0,diis 29 -39.1773187168 1.49D-13 1.82D-10 1.13D-17 19.6
551
Grid integrated density: 7.999999999954
552
Requested integration accuracy: 0.10E-19
553
Singularity in Pulay matrix. Error and Fock matrices removed.
554
d= 0,ls=0.0,diis 30 -39.1773187168 0.00D+00 2.09D-10 1.49D-17 20.2
438
557
Commencing ZORA Property Calculations
439
558
-------------------------------------
441
Grid integrated density: 8.000000002260
442
Requested integration accuracy: 0.10E-19
443
dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 147.47332126, 147.47332126) ppm
444
dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 116.74168818, 264.21500944) ppm
445
dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 2.43696097, 2.43696097) ppm
446
dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.25886455, 2.69582552) ppm
447
dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -1.85525564, -1.85525564) ppm
448
dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.15434699, -2.00960262) ppm
449
dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 2.43692258, 2.43692258) ppm
450
dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.25887709, 2.69579967) ppm
451
dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 144.61051137, 144.61051137) ppm
452
dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 116.41324238, 261.02375375) ppm
453
dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.31530023, -0.31530023) ppm
454
dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.05817599, -0.37347622) ppm
455
dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -1.85526240, -1.85526240) ppm
456
dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.15434478, -2.00960718) ppm
457
dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.31531442, -0.31531442) ppm
458
dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.05817135, -0.37348577) ppm
459
dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 141.92090556, 141.92090556) ppm
460
dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 116.24734931, 258.16825488) ppm
461
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -0.97406730, -0.97406730, -0.00743812, -0.00743812) ppm
462
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -0.10426717, -1.07833447, 0.06296967, 0.05553155) ppm
463
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.23403187, 0.23403187, 0.00354869, 0.00354869) ppm
464
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.63227393, 0.86630580, -0.03004249, -0.02649379) ppm
465
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.31492429, -0.31492429, -0.02012558, -0.02012558) ppm
466
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.19908499, -0.51400928, 0.17037935, 0.15025377) ppm
467
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.23407026, 0.23407026, 0.00354869, 0.00354869) ppm
468
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.63226139, 0.86633165, -0.03004248, -0.02649379) ppm
469
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.17123750, -1.17123750, -0.00169306, -0.00169306) ppm
470
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.00755421, -2.17879171, 0.01433310, 0.01264004) ppm
471
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.04866117, 0.04866117, 0.00960180, 0.00960180) ppm
472
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( -0.24477609, -0.19611492, -0.08128704, -0.07168524) ppm
473
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.31491752, -0.31491752, -0.02012560, -0.02012560) ppm
474
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.19908720, -0.51400472, 0.17037937, 0.15025377) ppm
475
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.04867536, 0.04867536, 0.00960183, 0.00960183) ppm
476
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( -0.24478072, -0.19610536, -0.08128707, -0.07168523) ppm
477
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -1.81285334, -1.81285334, -0.05445454, -0.05445454) ppm
478
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -0.91417498, -2.72702832, 0.46100174, 0.40654720) ppm
479
Grid integrated density: 8.000000002260
480
Requested integration accuracy: 0.10E-19
481
dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 16.13140629, 16.13140629) ppm
482
dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.87552904, 27.00693534) ppm
483
dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 6.19338505, 6.19338505) ppm
484
dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 3.91295904, 10.10634409) ppm
485
dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.20271381, -1.20271381) ppm
486
dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.38456511, -1.58727892) ppm
487
dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 6.13733776, 6.13733776) ppm
488
dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 3.74816799, 9.88550575) ppm
489
dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 17.00294378, 17.00294378) ppm
490
dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 12.66561339, 29.66855718) ppm
491
dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -1.01976855, -1.01976855) ppm
492
dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.55697668, -1.57674523) ppm
493
dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.21259646, -1.21259646) ppm
494
dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.41362221, -1.62621867) ppm
495
dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -1.04048280, -1.04048280) ppm
496
dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.61788099, -1.65836379) ppm
497
dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.18704175, 10.18704175) ppm
498
dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 8.01206552, 18.19910726) ppm
499
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 1.55107331, 1.55107331, -0.00306443, -0.00306443) ppm
500
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.11107802, 3.66215133, 0.00321184, 0.00014741) ppm
501
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -1.41318836, -1.41318836, 0.00146202, 0.00146202) ppm
502
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -1.76746958, -3.18065794, -0.00153235, -0.00007033) ppm
503
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.32561754, 0.32561754, -0.00829154, -0.00829154) ppm
504
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.17972647, 0.50534400, 0.00869041, 0.00039886) ppm
505
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -1.76844525, -1.76844525, 0.00146202, 0.00146202) ppm
506
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -1.51035310, -3.27879834, -0.00153235, -0.00007033) ppm
507
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 1.49038498, 1.49038498, -0.00069752, -0.00069752) ppm
508
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 1.29944610, 2.78983108, 0.00073108, 0.00003355) ppm
509
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.36865571, 0.36865571, 0.00395585, 0.00395585) ppm
510
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.18065714, 0.54931285, -0.00414614, -0.00019029) ppm
511
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.26297617, 0.26297617, -0.00829154, -0.00829154) ppm
512
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.22506304, 0.48803920, 0.00869041, 0.00039886) ppm
513
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.23735807, 0.23735807, 0.00395585, 0.00395585) ppm
514
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.27568355, 0.51304162, -0.00414615, -0.00019029) ppm
515
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 3.05099362, 3.05099362, -0.02243474, -0.02243474) ppm
516
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 3.40605098, 6.45704460, 0.02351395, 0.00107922) ppm
517
Grid integrated density: 8.000000002260
518
Requested integration accuracy: 0.10E-19
519
dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 21.33580060, 21.33580060) ppm
520
dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.85582771, 36.19162832) ppm
521
dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 1.69126492, 1.69126492) ppm
522
dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 0.34807741, 2.03934233) ppm
523
dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -3.92024203, -3.92024203) ppm
524
dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -2.48432775, -6.40456978) ppm
525
dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 1.74729121, 1.74729121) ppm
526
dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 0.51286895, 2.26016016) ppm
527
dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 10.70212909, 10.70212909) ppm
528
dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 7.84724972, 18.54937881) ppm
529
dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -0.50817316, -0.50817316) ppm
530
dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -0.21080922, -0.71898239) ppm
531
dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -3.91036309, -3.91036309) ppm
532
dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -2.45527056, -6.36563364) ppm
533
dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -0.48746668, -0.48746668) ppm
534
dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -0.14990473, -0.63737142) ppm
535
dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.28102143, 11.28102143) ppm
536
dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84882319, 20.12984461) ppm
537
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 0.28749872, 0.28749872, -0.00239324, -0.00239324) ppm
538
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 0.39353316, 0.68103187, 0.00250855, 0.00011532) ppm
539
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -0.68925173, -0.68925173, 0.00114180, 0.00114180) ppm
540
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -0.04342698, -0.73267871, -0.00119682, -0.00005502) ppm
541
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.92026166, 0.92026166, -0.00647547, -0.00647547) ppm
542
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 1.11849873, 2.03876039, 0.00678748, 0.00031201) ppm
543
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -0.33396982, -0.33396982, 0.00114180, 0.00114180) ppm
544
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -0.30053990, -0.63450972, -0.00119682, -0.00005502) ppm
545
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 3.01966129, 3.01966129, -0.00054475, -0.00054475) ppm
546
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 3.37815495, 6.39781624, 0.00057099, 0.00002625) ppm
547
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.10814946, 0.10814946, 0.00308941, 0.00308941) ppm
548
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.10006159, 0.20821104, -0.00323827, -0.00014886) ppm
549
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.98290744, 0.98290744, -0.00647547, -0.00647547) ppm
550
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 1.07316279, 2.05607023, 0.00678748, 0.00031201) ppm
551
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.23945634, 0.23945634, 0.00308941, 0.00308941) ppm
552
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.00503649, 0.24449284, -0.00323827, -0.00014886) ppm
553
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.78527771, 2.78527771, -0.01752091, -0.01752091) ppm
554
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 3.04487858, 5.83015629, 0.01836514, 0.00084423) ppm
555
Grid integrated density: 8.000000002260
560
Grid integrated density: 8.000000002267
561
Requested integration accuracy: 0.10E-19
562
dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 147.47332764, 147.47332764) ppm
563
dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 116.74168550, 264.21501313) ppm
564
dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 2.43696197, 2.43696197) ppm
565
dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.25886445, 2.69582642) ppm
566
dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -1.85525521, -1.85525521) ppm
567
dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.15434725, -2.00960245) ppm
568
dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 2.43692360, 2.43692360) ppm
569
dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.25887698, 2.69580058) ppm
570
dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 144.61051594, 144.61051594) ppm
571
dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 116.41324002, 261.02375596) ppm
572
dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.31530105, -0.31530105) ppm
573
dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.05817578, -0.37347682) ppm
574
dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -1.85526197, -1.85526197) ppm
575
dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.15434504, -2.00960701) ppm
576
dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.31531523, -0.31531523) ppm
577
dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.05817115, -0.37348638) ppm
578
dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 141.92091232, 141.92091232) ppm
579
dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 116.24734611, 258.16825844) ppm
580
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -0.97406574, -0.97406574, -0.00743803, -0.00743803) ppm
581
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -0.10426677, -1.07833251, 0.06296970, 0.05553167) ppm
582
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.23403240, 0.23403240, 0.00354865, 0.00354865) ppm
583
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.63227401, 0.86630642, -0.03004250, -0.02649385) ppm
584
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.31492396, -0.31492396, -0.02012532, -0.02012532) ppm
585
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.19908490, -0.51400885, 0.17037943, 0.15025411) ppm
586
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.23407078, 0.23407078, 0.00354864, 0.00354864) ppm
587
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.63226148, 0.86633226, -0.03004249, -0.02649385) ppm
588
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.17123693, -1.17123693, -0.00169304, -0.00169304) ppm
589
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.00755400, -2.17879093, 0.01433311, 0.01264007) ppm
590
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.04866069, 0.04866069, 0.00960168, 0.00960168) ppm
591
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( -0.24477619, -0.19611550, -0.08128708, -0.07168540) ppm
592
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.31491719, -0.31491719, -0.02012534, -0.02012534) ppm
593
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.19908711, -0.51400430, 0.17037945, 0.15025411) ppm
594
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.04867487, 0.04867487, 0.00960171, 0.00960171) ppm
595
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( -0.24478082, -0.19610595, -0.08128711, -0.07168540) ppm
596
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -1.81285135, -1.81285135, -0.05445384, -0.05445384) ppm
597
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -0.91417441, -2.72702576, 0.46100195, 0.40654812) ppm
598
Grid integrated density: 8.000000002267
599
Requested integration accuracy: 0.10E-19
600
dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 16.13140339, 16.13140339) ppm
601
dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.87553102, 27.00693441) ppm
602
dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 6.19338808, 6.19338808) ppm
603
dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 3.91295672, 10.10634481) ppm
604
dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.20271346, -1.20271346) ppm
605
dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.38456534, -1.58727881) ppm
606
dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 6.13733777, 6.13733777) ppm
607
dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 3.74816849, 9.88550625) ppm
608
dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 17.00294191, 17.00294191) ppm
609
dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 12.66561472, 29.66855663) ppm
610
dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -1.01976829, -1.01976829) ppm
611
dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.55697706, -1.57674535) ppm
612
dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.21259665, -1.21259665) ppm
613
dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.41362195, -1.62621860) ppm
614
dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -1.04048365, -1.04048365) ppm
615
dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.61788033, -1.65836398) ppm
616
dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.18703826, 10.18703826) ppm
617
dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 8.01206797, 18.19910623) ppm
618
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 1.55107375, 1.55107375, -0.00306442, -0.00306442) ppm
619
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.11107845, 3.66215220, 0.00321185, 0.00014742) ppm
620
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -1.41318848, -1.41318848, 0.00146202, 0.00146202) ppm
621
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -1.76746993, -3.18065841, -0.00153236, -0.00007034) ppm
622
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.32561744, 0.32561744, -0.00829152, -0.00829152) ppm
623
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.17972639, 0.50534383, 0.00869041, 0.00039889) ppm
624
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -1.76844500, -1.76844500, 0.00146202, 0.00146202) ppm
625
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -1.51035299, -3.27879799, -0.00153235, -0.00007034) ppm
626
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 1.49038483, 1.49038483, -0.00069752, -0.00069752) ppm
627
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 1.29944607, 2.78983090, 0.00073108, 0.00003356) ppm
628
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.36865555, 0.36865555, 0.00395584, 0.00395584) ppm
629
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.18065703, 0.54931257, -0.00414615, -0.00019031) ppm
630
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.26297613, 0.26297613, -0.00829152, -0.00829152) ppm
631
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.22506304, 0.48803917, 0.00869041, 0.00039889) ppm
632
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.23735805, 0.23735805, 0.00395584, 0.00395584) ppm
633
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.27568361, 0.51304165, -0.00414615, -0.00019031) ppm
634
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 3.05099386, 3.05099386, -0.02243468, -0.02243468) ppm
635
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 3.40605139, 6.45704525, 0.02351398, 0.00107930) ppm
636
Grid integrated density: 8.000000002267
637
Requested integration accuracy: 0.10E-19
638
dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 21.33579946, 21.33579946) ppm
639
dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.85582858, 36.19162804) ppm
640
dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 1.69126337, 1.69126337) ppm
641
dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 0.34807883, 2.03934221) ppm
642
dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -3.92024316, -3.92024316) ppm
643
dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -2.48432693, -6.40457009) ppm
644
dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 1.74729271, 1.74729271) ppm
645
dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 0.51286756, 2.26016028) ppm
646
dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 10.70212498, 10.70212498) ppm
647
dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 7.84725234, 18.54937732) ppm
648
dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -0.50817384, -0.50817384) ppm
649
dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -0.21080867, -0.71898251) ppm
650
dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -3.91036367, -3.91036367) ppm
651
dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -2.45527023, -6.36563390) ppm
652
dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -0.48746623, -0.48746623) ppm
653
dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -0.14990522, -0.63737145) ppm
654
dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.28101827, 11.28101827) ppm
655
dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84882540, 20.12984367) ppm
656
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 0.28749889, 0.28749889, -0.00239323, -0.00239323) ppm
657
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 0.39353324, 0.68103213, 0.00250856, 0.00011532) ppm
658
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -0.68925124, -0.68925124, 0.00114180, 0.00114180) ppm
659
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -0.04342658, -0.73267781, -0.00119682, -0.00005502) ppm
660
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.92026176, 0.92026176, -0.00647545, -0.00647545) ppm
661
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 1.11849891, 2.03876068, 0.00678749, 0.00031204) ppm
662
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -0.33396970, -0.33396970, 0.00114180, 0.00114180) ppm
663
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -0.30053995, -0.63450965, -0.00119682, -0.00005502) ppm
664
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 3.01966147, 3.01966147, -0.00054475, -0.00054475) ppm
665
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 3.37815534, 6.39781680, 0.00057100, 0.00002625) ppm
666
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.10814941, 0.10814941, 0.00308940, 0.00308940) ppm
667
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.10006161, 0.20821101, -0.00323827, -0.00014887) ppm
668
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.98290748, 0.98290748, -0.00647545, -0.00647545) ppm
669
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 1.07316289, 2.05607037, 0.00678749, 0.00031204) ppm
670
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.23945615, 0.23945615, 0.00308940, 0.00308940) ppm
671
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.00503634, 0.24449250, -0.00323828, -0.00014887) ppm
672
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.78527788, 2.78527788, -0.01752087, -0.01752087) ppm
673
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 3.04487891, 5.83015679, 0.01836516, 0.00084429) ppm
674
Grid integrated density: 8.000000002267
556
675
Requested integration accuracy: 0.10E-19
558
677
Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrcs
560
679
In get_NMRHFine_ZORA:: zora:Knucl= F
561
680
dft_zora_Hypefine: ofinite= F
563
682
In dft_zora_Hyperfine:: atomnr( 1)= 1
564
683
In dft_zora_Hyperfine:: atomnr( 2)= 2
565
684
In dft_zora_Hyperfine:: atomnr( 3)= 3
566
685
CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279)
567
Grid integrated density: 8.000000002260
686
Grid integrated density: 8.000000002267
568
687
Requested integration accuracy: 0.10E-19
569
gFCSD( 1, 1, 1)= 2.17326354
570
gFCSD( 1, 1, 2)= -0.62877073
571
gFCSD( 1, 1, 3)= 0.39755793
572
gFCSD( 1, 2, 1)= -0.62877073
573
gFCSD( 1, 2, 2)= 2.95806048
574
gFCSD( 1, 2, 3)= 0.12819736
575
gFCSD( 1, 3, 1)= 0.39755793
576
gFCSD( 1, 3, 2)= 0.12819736
577
gFCSD( 1, 3, 3)= 3.42460698
688
gFCSD( 1, 1, 1)= 2.17326483
689
gFCSD( 1, 1, 2)= -0.62877101
690
gFCSD( 1, 1, 3)= 0.39755791
691
gFCSD( 1, 2, 1)= -0.62877101
692
gFCSD( 1, 2, 2)= 2.95806222
693
gFCSD( 1, 2, 3)= 0.12819753
694
gFCSD( 1, 3, 1)= 0.39755791
695
gFCSD( 1, 3, 2)= 0.12819753
696
gFCSD( 1, 3, 3)= 3.42460839
578
697
CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233526)
579
Grid integrated density: 8.000000002260
698
Grid integrated density: 8.000000002267
580
699
Requested integration accuracy: 0.10E-19
581
gFCSD( 2, 1, 1)= -0.04569495
582
gFCSD( 2, 1, 2)= 0.11347925
583
gFCSD( 2, 1, 3)= -0.01135593
584
gFCSD( 2, 2, 1)= 0.11347765
585
gFCSD( 2, 2, 2)= -0.01959193
586
gFCSD( 2, 2, 3)= -0.02237273
587
gFCSD( 2, 3, 1)= -0.01135622
588
gFCSD( 2, 3, 2)= -0.02237332
589
gFCSD( 2, 3, 3)= -0.13030937
700
gFCSD( 2, 1, 1)= -0.04569544
701
gFCSD( 2, 1, 2)= 0.11347935
702
gFCSD( 2, 1, 3)= -0.01135600
703
gFCSD( 2, 2, 1)= 0.11347775
704
gFCSD( 2, 2, 2)= -0.01959268
705
gFCSD( 2, 2, 3)= -0.02237277
706
gFCSD( 2, 3, 1)= -0.01135628
707
gFCSD( 2, 3, 2)= -0.02237336
708
gFCSD( 2, 3, 3)= -0.13031006
590
709
CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526)
591
Grid integrated density: 8.000000002260
710
Grid integrated density: 8.000000002267
592
711
Requested integration accuracy: 0.10E-19
593
gFCSD( 3, 1, 1)= 0.05848558
594
gFCSD( 3, 1, 2)= 0.02449069
595
gFCSD( 3, 1, 3)= -0.06554983
596
gFCSD( 3, 2, 1)= 0.02449229
597
gFCSD( 3, 2, 2)= -0.14568390
598
gFCSD( 3, 2, 3)= -0.01171884
599
gFCSD( 3, 3, 1)= -0.06554955
600
gFCSD( 3, 3, 2)= -0.01171825
601
gFCSD( 3, 3, 3)= -0.10839950
602
Grid integrated density: 8.000000002260
712
gFCSD( 3, 1, 1)= 0.05848501
713
gFCSD( 3, 1, 2)= 0.02449085
714
gFCSD( 3, 1, 3)= -0.06554985
715
gFCSD( 3, 2, 1)= 0.02449245
716
gFCSD( 3, 2, 2)= -0.14568457
717
gFCSD( 3, 2, 3)= -0.01171889
718
gFCSD( 3, 3, 1)= -0.06554957
719
gFCSD( 3, 3, 2)= -0.01171830
720
gFCSD( 3, 3, 3)= -0.10840022
721
Grid integrated density: 8.000000002267
603
722
Requested integration accuracy: 0.10E-19
605
724
Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrhyp
607
(nogshift,skip_gshiftAOev,done_Fji)=( 0, F, T)
726
(nogshift,skip_gshiftAOev,done_Fji)=( 0,F,T)
608
727
In dft_zora_EPR:: slc_spinpolAO= 0
609
728
WARNING: SLC A-B contrib
610
729
In dft_zora_EPR:: zora:Knucl= F
611
Grid integrated density: 8.000000002260
730
Grid integrated density: 8.000000002267
612
731
Requested integration accuracy: 0.10E-19
613
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00027732, -0.00010772, 0.00016960, -0.00163960, -0.00147000, -0.01274028, -0.01421028)
732
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00027732, -0.00010772, 0.00016960, -0.00163959, -0.00146999, -0.01274028, -0.01421028)
614
733
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( 0.00051407, 0.00005139, 0.00056546, -0.00135718, -0.00079172, 0.00328411, 0.00249239)
615
734
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00014240, -0.00029147, -0.00014907, 0.00000832, -0.00014075, -0.00260583, -0.00274657)
616
735
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00051405, 0.00005139, 0.00056544, -0.00135722, -0.00079178, 0.00328419, 0.00249241)
617
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00063023, -0.00002452, -0.00065475, 0.00053778, -0.00011697, -0.01653821, -0.01665518)
618
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00037470, 0.00013906, -0.00023564, 0.00076740, 0.00053175, -0.00036396, 0.00016779)
736
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00063023, -0.00002452, -0.00065475, 0.00053778, -0.00011697, -0.01653822, -0.01665519)
737
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00037470, 0.00013906, -0.00023564, 0.00076740, 0.00053175, -0.00036397, 0.00016779)
619
738
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00014240, -0.00029147, -0.00014907, 0.00000831, -0.00014076, -0.00260581, -0.00274657)
620
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00037471, 0.00013906, -0.00023565, 0.00076738, 0.00053173, -0.00036393, 0.00016779)
739
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00037471, 0.00013906, -0.00023565, 0.00076738, 0.00053173, -0.00036394, 0.00016779)
621
740
(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 0.00029866, -0.00078864, -0.00048998, -0.00083734, -0.00132732, -0.02045890, -0.02178622)
623
742
Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrgshift
626
745
Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrgshift_AB
629
748
xyz_EFG( 1)=( -0.01113326, 0.08921179, 0.01984515)
630
Grid integrated density: 8.000000002260
631
Requested integration accuracy: 0.10E-19
632
zora-efg( 4, 1, 1, 1, 1)=( -0.17402426, -0.17402426)
633
zora-efg( 4, 1, 1, 2, 1)=( 0.50509963, 0.33107537)
634
Grid integrated density: 8.000000002260
635
Requested integration accuracy: 0.10E-19
636
zora-efg( 4, 1, 2, 1, 2)=( -0.00688251, -0.00688251)
637
zora-efg( 4, 1, 2, 2, 2)=( -0.11302981, -0.11991232)
638
Grid integrated density: 8.000000002260
639
Requested integration accuracy: 0.10E-19
640
zora-efg( 4, 1, 3, 1, 3)=( 0.18090677, 0.18090677)
641
zora-efg( 4, 1, 3, 2, 3)=( -0.39206982, -0.21116305)
642
Grid integrated density: 8.000000002260
643
Requested integration accuracy: 0.10E-19
644
zora-efg( 4, 1, 4, 1, 4)=( -0.14671221, -0.14671221)
645
zora-efg( 4, 1, 4, 2, 4)=( 0.48243861, 0.33572640)
646
Grid integrated density: 8.000000002260
647
Requested integration accuracy: 0.10E-19
648
zora-efg( 4, 1, 5, 1, 5)=( 0.12093731, 0.12093731)
649
zora-efg( 4, 1, 5, 2, 5)=( -0.27686122, -0.15592391)
650
Grid integrated density: 8.000000002260
651
Requested integration accuracy: 0.10E-19
652
zora-efg( 4, 1, 6, 1, 6)=( 0.01365361, 0.01365361)
653
zora-efg( 4, 1, 6, 2, 6)=( -0.11462109, -0.10096748)
749
Grid integrated density: 8.000000002267
750
Requested integration accuracy: 0.10E-19
751
zora-efg( 4, 1, 1, 1, 1)=( -0.17402440, -0.17402440)
752
zora-efg( 4, 1, 1, 2, 1)=( 0.50509969, 0.33107529)
753
Grid integrated density: 8.000000002267
754
Requested integration accuracy: 0.10E-19
755
zora-efg( 4, 1, 2, 1, 2)=( -0.00688235, -0.00688235)
756
zora-efg( 4, 1, 2, 2, 2)=( -0.11302992, -0.11991227)
757
Grid integrated density: 8.000000002267
758
Requested integration accuracy: 0.10E-19
759
zora-efg( 4, 1, 3, 1, 3)=( 0.18090675, 0.18090675)
760
zora-efg( 4, 1, 3, 2, 3)=( -0.39206977, -0.21116302)
761
Grid integrated density: 8.000000002267
762
Requested integration accuracy: 0.10E-19
763
zora-efg( 4, 1, 4, 1, 4)=( -0.14671240, -0.14671240)
764
zora-efg( 4, 1, 4, 2, 4)=( 0.48243870, 0.33572630)
765
Grid integrated density: 8.000000002267
766
Requested integration accuracy: 0.10E-19
767
zora-efg( 4, 1, 5, 1, 5)=( 0.12093732, 0.12093732)
768
zora-efg( 4, 1, 5, 2, 5)=( -0.27686119, -0.15592388)
769
Grid integrated density: 8.000000002267
770
Requested integration accuracy: 0.10E-19
771
zora-efg( 4, 1, 6, 1, 6)=( 0.01365371, 0.01365371)
772
zora-efg( 4, 1, 6, 2, 6)=( -0.11462115, -0.10096744)
654
773
xyz_EFG( 2)=( 1.31962754, 1.63258778, -0.19984535)
655
Grid integrated density: 8.000000002260
656
Requested integration accuracy: 0.10E-19
657
zora-efg( 4, 2, 1, 1, 7)=( 0.08881726, 0.08881726)
658
zora-efg( 4, 2, 1, 2, 7)=( 0.06931162, 0.15812889)
659
Grid integrated density: 8.000000002260
660
Requested integration accuracy: 0.10E-19
661
zora-efg( 4, 2, 2, 1, 8)=( 0.20927878, 0.20927878)
662
zora-efg( 4, 2, 2, 2, 8)=( 0.16367035, 0.37294913)
663
Grid integrated density: 8.000000002260
664
Requested integration accuracy: 0.10E-19
665
zora-efg( 4, 2, 3, 1, 9)=( -0.29809604, -0.29809604)
666
zora-efg( 4, 2, 3, 2, 9)=( -0.23298197, -0.53107801)
667
Grid integrated density: 8.000000002260
668
Requested integration accuracy: 0.10E-19
669
zora-efg( 4, 2, 4, 1, 10)=( 0.46331419, 0.46331419)
670
zora-efg( 4, 2, 4, 2, 10)=( 0.34982910, 0.81314329)
671
Grid integrated density: 8.000000002260
672
Requested integration accuracy: 0.10E-19
673
zora-efg( 4, 2, 5, 1, 11)=( -0.06496073, -0.06496073)
674
zora-efg( 4, 2, 5, 2, 11)=( -0.05360387, -0.11856460)
675
Grid integrated density: 8.000000002260
676
Requested integration accuracy: 0.10E-19
677
zora-efg( 4, 2, 6, 1, 12)=( -0.08002486, -0.08002486)
678
zora-efg( 4, 2, 6, 2, 12)=( -0.05765027, -0.13767513)
774
Grid integrated density: 8.000000002267
775
Requested integration accuracy: 0.10E-19
776
zora-efg( 4, 2, 1, 1, 7)=( 0.08881734, 0.08881734)
777
zora-efg( 4, 2, 1, 2, 7)=( 0.06931155, 0.15812889)
778
Grid integrated density: 8.000000002267
779
Requested integration accuracy: 0.10E-19
780
zora-efg( 4, 2, 2, 1, 8)=( 0.20927873, 0.20927873)
781
zora-efg( 4, 2, 2, 2, 8)=( 0.16367041, 0.37294914)
782
Grid integrated density: 8.000000002267
783
Requested integration accuracy: 0.10E-19
784
zora-efg( 4, 2, 3, 1, 9)=( -0.29809607, -0.29809607)
785
zora-efg( 4, 2, 3, 2, 9)=( -0.23298196, -0.53107803)
786
Grid integrated density: 8.000000002267
787
Requested integration accuracy: 0.10E-19
788
zora-efg( 4, 2, 4, 1, 10)=( 0.46331425, 0.46331425)
789
zora-efg( 4, 2, 4, 2, 10)=( 0.34982907, 0.81314332)
790
Grid integrated density: 8.000000002267
791
Requested integration accuracy: 0.10E-19
792
zora-efg( 4, 2, 5, 1, 11)=( -0.06496077, -0.06496077)
793
zora-efg( 4, 2, 5, 2, 11)=( -0.05360384, -0.11856460)
794
Grid integrated density: 8.000000002267
795
Requested integration accuracy: 0.10E-19
796
zora-efg( 4, 2, 6, 1, 12)=( -0.08002488, -0.08002488)
797
zora-efg( 4, 2, 6, 2, 12)=( -0.05765025, -0.13767513)
679
798
xyz_EFG( 3)=( -1.93544145, -0.12075430, 0.69401801)
680
Grid integrated density: 8.000000002260
681
Requested integration accuracy: 0.10E-19
682
zora-efg( 4, 3, 1, 1, 13)=( 0.51586241, 0.51586241)
683
zora-efg( 4, 3, 1, 2, 13)=( 0.39217057, 0.90803297)
684
Grid integrated density: 8.000000002260
685
Requested integration accuracy: 0.10E-19
686
zora-efg( 4, 3, 2, 1, 14)=( -0.30759147, -0.30759147)
687
zora-efg( 4, 3, 2, 2, 14)=( -0.22710222, -0.53469368)
688
Grid integrated density: 8.000000002260
689
Requested integration accuracy: 0.10E-19
690
zora-efg( 4, 3, 3, 1, 15)=( -0.20827094, -0.20827094)
691
zora-efg( 4, 3, 3, 2, 15)=( -0.16506835, -0.37333929)
692
Grid integrated density: 8.000000002260
693
Requested integration accuracy: 0.10E-19
694
zora-efg( 4, 3, 4, 1, 16)=( 0.09853662, 0.09853662)
695
zora-efg( 4, 3, 4, 2, 16)=( 0.07404289, 0.17257952)
696
Grid integrated density: 8.000000002260
697
Requested integration accuracy: 0.10E-19
698
zora-efg( 4, 3, 5, 1, 17)=( -0.28710135, -0.28710135)
699
zora-efg( 4, 3, 5, 2, 17)=( -0.22154820, -0.50864955)
700
Grid integrated density: 8.000000002260
701
Requested integration accuracy: 0.10E-19
702
zora-efg( 4, 3, 6, 1, 18)=( -0.03635098, -0.03635098)
703
zora-efg( 4, 3, 6, 2, 18)=( -0.02463140, -0.06098238)
799
Grid integrated density: 8.000000002267
800
Requested integration accuracy: 0.10E-19
801
zora-efg( 4, 3, 1, 1, 13)=( 0.51586246, 0.51586246)
802
zora-efg( 4, 3, 1, 2, 13)=( 0.39217054, 0.90803300)
803
Grid integrated density: 8.000000002267
804
Requested integration accuracy: 0.10E-19
805
zora-efg( 4, 3, 2, 1, 14)=( -0.30759148, -0.30759148)
806
zora-efg( 4, 3, 2, 2, 14)=( -0.22710222, -0.53469370)
807
Grid integrated density: 8.000000002267
808
Requested integration accuracy: 0.10E-19
809
zora-efg( 4, 3, 3, 1, 15)=( -0.20827098, -0.20827098)
810
zora-efg( 4, 3, 3, 2, 15)=( -0.16506832, -0.37333930)
811
Grid integrated density: 8.000000002267
812
Requested integration accuracy: 0.10E-19
813
zora-efg( 4, 3, 4, 1, 16)=( 0.09853670, 0.09853670)
814
zora-efg( 4, 3, 4, 2, 16)=( 0.07404282, 0.17257952)
815
Grid integrated density: 8.000000002267
816
Requested integration accuracy: 0.10E-19
817
zora-efg( 4, 3, 5, 1, 17)=( -0.28710138, -0.28710138)
818
zora-efg( 4, 3, 5, 2, 17)=( -0.22154820, -0.50864957)
819
Grid integrated density: 8.000000002267
820
Requested integration accuracy: 0.10E-19
821
zora-efg( 4, 3, 6, 1, 18)=( -0.03635100, -0.03635100)
822
zora-efg( 4, 3, 6, 2, 18)=( -0.02463137, -0.06098238)
704
823
xyz_EFG( 1)=( -0.01113326, 0.08921179, 0.01984515)
705
Grid integrated density: 8.000000002260
824
Grid integrated density: 8.000000002267
706
825
Requested integration accuracy: 0.10E-19
707
826
zora-efg( 3, 1, 1, 1, 19)=( 0.00004142, 0.00004142)
708
827
zora-efg( 3, 1, 1, 2, 19)=( -0.00003578, 0.00000564)
709
Grid integrated density: 8.000000002260
828
Grid integrated density: 8.000000002267
710
829
Requested integration accuracy: 0.10E-19
711
830
zora-efg( 3, 1, 2, 1, 20)=( -0.00000180, -0.00000180)
712
831
zora-efg( 3, 1, 2, 2, 20)=( 0.00001070, 0.00000890)
713
Grid integrated density: 8.000000002260
832
Grid integrated density: 8.000000002267
714
833
Requested integration accuracy: 0.10E-19
715
834
zora-efg( 3, 1, 3, 1, 21)=( -0.00003962, -0.00003962)
716
835
zora-efg( 3, 1, 3, 2, 21)=( 0.00002508, -0.00001454)
717
Grid integrated density: 8.000000002260
836
Grid integrated density: 8.000000002267
718
837
Requested integration accuracy: 0.10E-19
719
838
zora-efg( 3, 1, 4, 1, 22)=( 0.00003638, 0.00003638)
720
839
zora-efg( 3, 1, 4, 2, 22)=( -0.00003532, 0.00000106)
721
Grid integrated density: 8.000000002260
840
Grid integrated density: 8.000000002267
722
841
Requested integration accuracy: 0.10E-19
723
842
zora-efg( 3, 1, 5, 1, 23)=( -0.00002687, -0.00002687)
724
843
zora-efg( 3, 1, 5, 2, 23)=( 0.00001811, -0.00000876)
725
Grid integrated density: 8.000000002260
844
Grid integrated density: 8.000000002267
726
845
Requested integration accuracy: 0.10E-19
727
846
zora-efg( 3, 1, 6, 1, 24)=( -0.00000519, -0.00000519)
728
847
zora-efg( 3, 1, 6, 2, 24)=( 0.00000964, 0.00000445)
729
848
xyz_EFG( 2)=( 1.31962754, 1.63258778, -0.19984535)
730
Grid integrated density: 8.000000002260
849
Grid integrated density: 8.000000002267
731
850
Requested integration accuracy: 0.10E-19
732
851
zora-efg( 3, 2, 1, 1, 25)=( 0.00001474, 0.00001474)
733
852
zora-efg( 3, 2, 1, 2, 25)=( 0.00001434, 0.00002907)
734
Grid integrated density: 8.000000002260
853
Grid integrated density: 8.000000002267
735
854
Requested integration accuracy: 0.10E-19
736
855
zora-efg( 3, 2, 2, 1, 26)=( 0.00004082, 0.00004082)
737
856
zora-efg( 3, 2, 2, 2, 26)=( 0.00003554, 0.00007636)
738
Grid integrated density: 8.000000002260
857
Grid integrated density: 8.000000002267
739
858
Requested integration accuracy: 0.10E-19
740
859
zora-efg( 3, 2, 3, 1, 27)=( -0.00005555, -0.00005555)
741
860
zora-efg( 3, 2, 3, 2, 27)=( -0.00004988, -0.00010543)
742
Grid integrated density: 8.000000002260
861
Grid integrated density: 8.000000002267
743
862
Requested integration accuracy: 0.10E-19
744
863
zora-efg( 3, 2, 4, 1, 28)=( 0.00008423, 0.00008423)
745
864
zora-efg( 3, 2, 4, 2, 28)=( 0.00007582, 0.00016005)
746
Grid integrated density: 8.000000002260
865
Grid integrated density: 8.000000002267
747
866
Requested integration accuracy: 0.10E-19
748
867
zora-efg( 3, 2, 5, 1, 29)=( -0.00001185, -0.00001185)
749
868
zora-efg( 3, 2, 5, 2, 29)=( -0.00001105, -0.00002290)
750
Grid integrated density: 8.000000002260
869
Grid integrated density: 8.000000002267
751
870
Requested integration accuracy: 0.10E-19
752
871
zora-efg( 3, 2, 6, 1, 30)=( -0.00001379, -0.00001379)
753
872
zora-efg( 3, 2, 6, 2, 30)=( -0.00001263, -0.00002643)
754
873
xyz_EFG( 3)=( -1.93544145, -0.12075430, 0.69401801)
755
Grid integrated density: 8.000000002260
874
Grid integrated density: 8.000000002267
756
875
Requested integration accuracy: 0.10E-19
757
876
zora-efg( 3, 3, 1, 1, 31)=( 0.00009451, 0.00009451)
758
877
zora-efg( 3, 3, 1, 2, 31)=( 0.00008487, 0.00017938)
759
Grid integrated density: 8.000000002260
878
Grid integrated density: 8.000000002267
760
879
Requested integration accuracy: 0.10E-19
761
880
zora-efg( 3, 3, 2, 1, 32)=( -0.00005574, -0.00005574)
762
881
zora-efg( 3, 3, 2, 2, 32)=( -0.00004983, -0.00010556)
763
Grid integrated density: 8.000000002260
882
Grid integrated density: 8.000000002267
764
883
Requested integration accuracy: 0.10E-19
765
884
zora-efg( 3, 3, 3, 1, 33)=( -0.00003877, -0.00003877)
766
885
zora-efg( 3, 3, 3, 2, 33)=( -0.00003504, -0.00007381)
767
Grid integrated density: 8.000000002260
886
Grid integrated density: 8.000000002267
768
887
Requested integration accuracy: 0.10E-19
769
888
zora-efg( 3, 3, 4, 1, 34)=( 0.00001608, 0.00001608)
770
889
zora-efg( 3, 3, 4, 2, 34)=( 0.00001558, 0.00003165)
771
Grid integrated density: 8.000000002260
890
Grid integrated density: 8.000000002267
772
891
Requested integration accuracy: 0.10E-19
773
892
zora-efg( 3, 3, 5, 1, 35)=( -0.00005334, -0.00005334)
774
893
zora-efg( 3, 3, 5, 2, 35)=( -0.00004774, -0.00010108)
775
Grid integrated density: 8.000000002260
894
Grid integrated density: 8.000000002267
776
895
Requested integration accuracy: 0.10E-19
777
896
zora-efg( 3, 3, 6, 1, 36)=( -0.00000563, -0.00000563)
778
897
zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105)