Oscillating energy in DFT; system does not converge

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I have been trying to run simulations with oligomeric chains of polystyrene. The DFT energy oscillates for a while and then goes off completely and the system eventually does not converge, I would be grateful if someone can point out what I am doing wrong, Thanks.
I have attached the input file and output below:

echo

start molecule

title "4_mers"
charge 0

geometry units angstroms print xyz autosym noautoz
  C        3.44472        2.24830        1.21916
C 4.03611 1.43546 0.07084
C 5.27779 -0.03042 -2.00340
C 4.25566 0.04942 0.20063
C 4.47205 2.07767 -1.11285
C 5.08359 1.34619 -2.13718
C 4.86674 -0.67594 -0.83223
C 2.01449 1.89916 1.77945
C 0.76566 2.17910 0.87418
C 0.83960 3.58558 0.31159
C 0.98777 6.19009 -0.72305
C 1.08748 3.79547 -1.06030
C 0.68747 4.69765 1.15610
C 0.75165 5.99107 0.63822
C 1.16439 5.09432 -1.57068
C -0.63381 1.94054 1.62842
C -1.92741 1.90096 0.71219
C -3.25973 2.63528 1.38660
C -5.51532 4.14627 2.42736
C -4.02934 2.17134 2.50614
C -3.68874 3.88576 0.82660
C -4.79477 4.62368 1.35315
C -5.15369 2.94112 3.01693
C -2.06161 0.40444 0.09530
C -0.82050 -0.36436 -0.66578
C -0.36626 0.21761 -2.02297
C 0.50915 0.97388 -4.60934
C 1.01865 0.29768 -2.33779
C -1.29275 0.50414 -3.04432
C -0.85527 0.88824 -4.32351
C 1.44553 0.67330 -3.62053
C -1.03062 -1.90213 -1.00649
C -0.88049 -2.95206 0.14600
C -1.38318 -4.38992 -0.24737
C -2.88423 -4.47828 -0.60336
C 0.56413 -3.10060 0.65813
C 3.15946 -3.47837 1.70995
C 0.88265 -2.68176 1.95783
C 1.58346 -3.71982 -0.11989
C 2.86709 -3.90976 0.41581
C 2.16945 -2.86139 2.47934
C -3.71475 -3.88696 0.51588
C -5.19582 -2.70956 2.58521
C -4.43214 -2.70249 0.28939
C -3.74587 -4.47979 1.79425
C -4.48965 -3.89185 2.82096
C -5.16500 -2.11495 1.32197
H 3.47306 3.32936 0.96362
H 2.01176 0.83219 2.09159
H 1.90059 2.51374 2.69643
H 4.35578 3.14731 -1.23122
H 5.42086 1.84590 -3.04147
H 5.75612 -0.59267 -2.79649
H 5.03809 -1.74099 -0.72417
H 3.97000 -0.46473 1.10815
H -0.74222 2.73761 2.39098
H -0.60058 0.99254 2.20692
H -2.33040 -0.24465 0.95451
H -2.93785 0.39885 -0.58561
H -2.00553 -1.97742 -1.51912
H -0.26484 -2.23751 -1.74983
H -1.19644 -5.06897 0.61598
H -0.79899 -4.78954 -1.10646
H -4.40779 -2.22435 -0.68178
H -5.70407 -1.19516 1.14073
H -5.76426 -2.25116 3.38294
H 2.39544 -2.53107 3.48109
H 0.12824 -2.21673 2.57769
H 4.14897 -3.62902 2.12503
H 2.50398 0.71367 -3.85926
H 0.83986 1.25038 -5.60547
H -5.74093 2.59827 3.86411
H -6.36127 4.73238 2.82280
H 1.36145 5.25134 -2.62375
H 1.04004 7.19539 -1.11863
H 1.23503 2.96069 -1.73120
H -3.81141 1.25525 3.02458
H 1.76904 0.02634 -1.60642
H -1.51516 -2.59007 0.97780
H 0.05269 -0.40842 0.01016
H -1.70651 2.58103 -0.12405
H 0.87858 1.48842 0.04077
H 4.15947 2.11634 2.06173
H 0.51506 4.56655 2.21512
H 0.61963 6.83724 1.29725
H -3.17427 4.32921 0.00044
H -5.08712 5.58043 0.91187
H -1.57527 1.09804 -5.10219
H -2.35127 0.40596 -2.86304
H 1.38370 -4.08029 -1.11948
H 3.63928 -4.39852 -0.16913
H -4.51244 -4.34954 3.80116
H -3.19391 -5.38888 1.99685
C -3.32506 -5.92111 -0.90936
H -3.17563 -6.59286 -0.03726
H -2.75119 -6.33518 -1.76545
H -3.04587 -3.90200 -1.53706
H -4.40351 -5.93341 -1.17892
C 1.60041 -12.82904 -2.22301
C 2.02131 -12.85462 -3.67307
C 2.83329 -12.90213 -6.35932
C 1.89453 -14.03149 -4.43242
C 2.55914 -11.70286 -4.27340
C 2.96115 -11.72875 -5.61164
C 2.30009 -14.05222 -5.77050
C 0.10094 -13.11682 -2.02230
C -0.82845 -12.09631 -2.72060
C -0.55549 -10.67171 -2.23346
C -0.02693 -8.05466 -1.34151
C -0.14460 -9.67771 -3.13983
C -0.70155 -10.33138 -0.87050
C -0.43768 -9.03023 -0.43255
C 0.11736 -8.37623 -2.69342
C -2.30681 -12.48300 -2.47493
C -3.30270 -11.65225 -3.33176
C -4.44445 -11.14491 -2.45799
C -6.52514 -10.15322 -0.84712
C -5.40111 -12.02181 -1.90629
C -4.54586 -9.76639 -2.18412
C -5.57676 -9.27790 -1.37837
C -6.43970 -11.52220 -1.11285
C -3.86977 -12.46847 -4.52325
C -2.86901 -12.86215 -5.65028
C -2.29251 -11.64206 -6.35668
C -1.18831 -9.44025 -7.71288
C -0.90330 -11.55212 -6.56383
C -3.12277 -10.61340 -6.85026
C -2.56789 -9.51517 -7.51271
C -0.35796 -10.46030 -7.24447
C -3.55746 -13.76203 -6.71165
C -3.87753 -15.20349 -6.21208
C -4.71019 -16.01670 -7.23954
C -6.13746 -15.45347 -7.46810
C -2.59683 -15.95877 -5.87187
C -0.25117 -17.36520 -5.21494
C -2.36675 -16.38952 -4.55145
C -1.63151 -16.24309 -6.85936
C -0.46645 -16.94365 -6.52834
C -1.19914 -17.08801 -4.22790
C -6.91890 -15.38718 -6.16352
C -8.33129 -15.23534 -3.73800
C -7.32245 -14.14093 -5.64922
C -7.23065 -16.55762 -5.44257
C -7.93641 -16.47788 -4.23855
C -8.02281 -14.06845 -4.44104
H 1.83735 -11.84394 -1.76583
H -0.12664 -14.13444 -2.40764
H -0.10530 -13.12702 -0.93064
H 2.66728 -10.78703 -3.70574
H 3.37391 -10.83867 -6.06805
H 3.14892 -12.92038 -7.39438
H 2.20365 -14.96119 -6.35011
H 1.48859 -14.93096 -3.98737
H -2.50533 -12.33775 -1.39087
H -2.48201 -13.56669 -2.65546
H -4.32635 -13.38219 -4.10132
H -4.70532 -11.89682 -4.97776
H -4.46874 -13.23170 -7.05020
H -2.89327 -13.86137 -7.59802
H -4.80781 -17.05937 -6.86315
H -4.16787 -16.06138 -8.20897
H -7.08679 -13.22634 -6.17857
H -8.32556 -13.10626 -4.04858
H -8.87504 -15.17674 -2.80393
H -1.03059 -17.41667 -3.21050
H -3.09074 -16.18489 -3.77314
H 0.65020 -17.90906 -4.96175
H 0.70968 -10.40779 -7.41297
H -0.76356 -8.59415 -8.23713
H -7.17867 -12.19748 -0.70137
H -7.32565 -9.76997 -0.22753
H 0.43572 -7.61680 -3.39577
H 0.18130 -7.05014 -0.99706
H -0.02529 -9.90840 -4.19023
H -5.35173 -13.08548 -2.09571
H -0.24527 -12.33910 -6.21890
H -4.49290 -15.14462 -5.29559
H -2.02996 -13.45197 -5.22529
H -2.78744 -10.75033 -3.72598
H -0.63269 -12.16980 -3.80942
H 2.18894 -13.59394 -1.67281
H -1.01351 -11.07124 -0.14660
H -0.54846 -8.77937 0.61533
H -3.81853 -9.07064 -2.58472
H -5.63990 -8.21857 -1.16616
H -3.21047 -8.72412 -7.87763
H -4.19495 -10.65198 -6.72097
H -1.77988 -15.92797 -7.88387
H 0.26949 -17.16154 -7.29177
H -8.17525 -17.38111 -3.69176
H -6.92853 -17.52902 -5.81096
C -6.89202 -16.28984 -8.50924
H -7.00168 -17.34441 -8.17992
H -6.34290 -16.28104 -9.47477
H -6.05125 -14.43617 -7.90083
H -7.90272 -15.86114 -8.68002
C 4.91080 -0.53443 -11.01549
C 6.31288 -0.00792 -10.81916
C 8.89956 1.02318 -10.45301
C 6.87265 0.07097 -9.52969
C 7.06413 0.43782 -11.92056
C 8.35004 0.94949 -11.73375
C 8.16260 0.58160 -9.35014
C 4.72457 -1.98385 -10.53232
C 5.59955 -3.01542 -11.27978
C 5.29789 -3.03084 -12.77838
C 4.76685 -3.08490 -15.54062
C 6.31613 -2.74824 -13.70673
C 4.00613 -3.34033 -13.25708
C 3.74674 -3.36501 -14.63044
C 6.04898 -2.77741 -15.08019
C 5.37666 -4.42243 -10.67667
C 6.36027 -5.48502 -11.24412
C 5.59210 -6.71169 -11.72061
C 4.18176 -8.95808 -12.65339
C 4.93083 -7.56612 -10.81534
C 5.53056 -6.99897 -13.09850
C 4.82406 -8.11234 -13.55919
C 4.23730 -8.68753 -11.28371
C 7.43472 -5.89455 -10.20643
C 8.47087 -4.79902 -9.81570
C 9.30874 -4.34937 -11.00723
C 10.89062 -3.47319 -13.16153
C 9.48249 -2.97415 -11.25590
C 9.95027 -5.27993 -11.85181
C 10.72504 -4.83957 -12.92847
C 10.27534 -2.54185 -12.32279
C 9.42522 -5.31601 -8.70712
C 8.75213 -5.47379 -7.31013
C 9.70106 -6.12099 -6.26713
C 10.08686 -7.58929 -6.58637
C 8.26375 -4.12529 -6.78502
C 7.33842 -1.65704 -5.80055
C 6.89241 -3.92042 -6.54164
C 9.16550 -3.07122 -6.52872
C 8.70099 -1.84570 -6.03908
C 6.43550 -2.69200 -6.05208
C 8.85966 -8.48305 -6.69807
C 6.59438 -10.13169 -6.93215
C 8.57757 -9.14038 -7.90995
C 7.98742 -8.66147 -5.60437
C 6.86203 -9.48250 -5.72521
C 7.44992 -9.96015 -8.02303
H 4.61394 -0.47194 -12.08562
H 4.95827 -2.03195 -9.44666
H 3.65250 -2.25271 -10.64586
H 6.65032 0.39198 -12.92118
H 8.92037 1.30684 -12.58638
H 9.89478 1.42399 -10.31182
H 8.58861 0.63908 -8.35829
H 6.30867 -0.25559 -8.66519
H 4.32315 -4.71200 -10.88412
H 5.45277 -4.39977 -9.56710
H 6.90131 -6.24360 -9.30297
H 7.98437 -6.77688 -10.59501
H 9.85879 -6.27144 -9.06247
H 10.26909 -4.60151 -8.58820
H 9.19349 -6.10487 -5.27718
H 10.62488 -5.50914 -6.17567
H 9.22913 -9.01688 -8.76659
H 7.23876 -10.46331 -8.95762
H 5.72341 -10.76743 -7.02300
H 5.37976 -2.54322 -5.86508
H 6.17770 -4.71176 -6.72892
H 6.98210 -0.70813 -5.41877
H 10.41589 -1.48290 -12.49687
H 11.50109 -3.13638 -13.98939
H 3.74032 -9.34699 -10.58412
H 3.63932 -9.82263 -13.01383
H 6.83831 -2.56369 -15.78880
H 4.56345 -3.10754 -16.60430
H 7.31591 -2.51265 -13.36787
H 4.95865 -7.37221 -9.75167
H 9.02245 -2.23658 -10.61047
H 7.88022 -6.14888 -7.39601
H 7.94736 -3.91018 -9.40391
H 6.87715 -5.07450 -12.13756
H 6.65866 -2.73743 -11.10552
H 4.21626 0.11638 -10.44407
H 3.20045 -3.56431 -12.57076
H 2.75327 -3.60420 -14.98932
H 6.02015 -6.35352 -13.81766
H 4.77510 -8.31874 -14.62082
H 11.20303 -5.56020 -13.57967
H 9.84887 -6.34310 -11.68806
H 10.22586 -3.19694 -6.70294
H 9.39913 -1.04231 -5.84207
H 6.19606 -9.61560 -4.88140
H 8.17713 -8.16600 -4.66148
C 11.04909 -8.13607 -5.52474
H 10.58554 -8.13082 -4.51585
H 11.97080 -7.51682 -5.49178
H 10.64909 -7.60975 -7.54217
H 11.34101 -9.17757 -5.77963
C 9.73852 4.61372 -6.59081
C 10.43864 5.63003 -7.45920
C 11.75385 7.48103 -9.11302
C 9.76926 6.20623 -8.55694
C 11.76977 5.99416 -7.19993
C 12.42161 6.91771 -8.02254
C 10.42934 7.12576 -9.38151
C 8.53564 5.19471 -5.81927
C 8.91554 6.28579 -4.80048
C 9.86753 5.74387 -3.72818
C 11.60068 4.76977 -1.73489
C 11.13429 6.32979 -3.54015
C 9.47706 4.66417 -2.90368
C 10.34726 4.18200 -1.91551
C 11.99536 5.83472 -2.53589
C 7.63852 6.85211 -4.13575
C 7.91371 8.09319 -3.23506
C 7.27247 7.89273 -1.86869
C 6.12932 7.51349 0.67822
C 5.87336 7.81469 -1.71296
C 8.08860 7.77823 -0.72062
C 7.51689 7.58456 0.54054
C 5.30859 7.63021 -0.44621
C 7.39692 9.40559 -3.87471
C 8.07615 9.86468 -5.20024
C 9.55662 10.17448 -5.02141
C 12.29001 10.79128 -4.78646
C 10.49561 9.61948 -5.91204
C 10.00919 11.05079 -4.01343
C 11.37049 11.34627 -3.89421
C 11.85246 9.93270 -5.79635
C 7.38325 11.13400 -5.76774
C 5.96130 10.88040 -6.34969
C 5.25148 12.19808 -6.76461
C 4.89859 13.12521 -5.57272
C 6.02653 9.93668 -7.54632
C 6.11543 8.18321 -9.74375
C 5.40264 8.67640 -7.48103
C 6.69886 10.30447 -8.73024
C 6.73778 9.43067 -9.82161
C 5.45090 7.80581 -8.57513
C 3.99236 12.41636 -4.57784
C 2.34880 11.07600 -2.73419
C 4.43231 12.19484 -3.26032
C 2.71567 11.95610 -4.95954
C 1.90117 11.29087 -4.03930
C 3.61256 11.52698 -2.34517
H 10.44792 4.17610 -5.83862
H 7.81259 5.61930 -6.57001
H 8.02099 4.34169 -5.30948
H 12.30011 5.56257 -6.36143
H 13.44744 7.19401 -7.81594
H 12.26397 8.19084 -9.75153
H 9.91527 7.55904 -10.23011
H 8.74632 5.93336 -8.78431
H 7.18389 6.02895 -3.54338
H 6.86478 7.11261 -4.89651
H 6.31179 9.27251 -4.04995
H 7.48846 10.22360 -3.12771
H 7.36484 11.89081 -4.95903
H 8.00279 11.55403 -6.59077
H 4.30548 11.93678 -7.28817
H 5.88790 12.75165 -7.48870
H 5.41104 12.53355 -2.94436
H 3.95821 11.35732 -1.33391
H 1.71636 10.55874 -2.02435
H 4.96981 6.83803 -8.51690
H 4.88153 8.36731 -6.58426
H 6.14684 7.50915 -10.59044
H 12.56479 9.51505 -6.49556
H 13.34153 11.03250 -4.69955
H 4.23299 7.57541 -0.33599
H 5.69017 7.36627 1.65669
H 12.96499 6.29170 -2.39902
H 12.26496 4.39315 -0.96710
H 11.45700 7.15607 -4.15013
H 5.22055 7.89722 -2.57155
H 10.17408 8.96429 -6.71181
H 5.32716 10.41100 -5.57494
H 7.97812 9.06837 -5.96824
H 9.00860 8.19693 -3.06561
H 9.39778 7.11565 -5.35911
H 9.39249 3.78607 -7.24050
H 8.51418 4.19792 -3.02114
H 10.04035 3.35389 -1.28865
H 9.16708 7.82709 -0.80622
H 8.15172 7.48873 1.41245
H 11.71185 12.01400 -3.11369
H 9.31543 11.50481 -3.31991
H 7.18516 11.26727 -8.81281
H 7.24964 9.72220 -10.72990
H 0.92238 10.93965 -4.33998
H 2.35254 12.10894 -5.96733
C 4.24342 14.42022 -6.06907
H 3.30140 14.21384 -6.61908
H 4.93606 14.95967 -6.74987
H 5.83717 13.43414 -5.06878
H 4.01724 15.08488 -5.20772
end

driver
 maxiter 500
loose
end

basis
 * library 3-21G
end

dft
 maxiter 500
xc b3lyp
direct
mult 1
smear
convergence ncydp 50 damp 80 hl_tol 0.01 ncysh 5 diis 3
vectors input atomic output lda.movecs
grid fine
tolerances accqrad 20
end

task dft optimize

The output looks like:


argument  1 = file1.nw



======================== echo of input deck ========================
echo

start molecule

title "4_mers"
charge 0

geometry units angstroms print xyz autosym noautoz
  C        3.44472        2.24830        1.21916
C 4.03611 1.43546 0.07084
C 5.27779 -0.03042 -2.00340
C 4.25566 0.04942 0.20063
C 4.47205 2.07767 -1.11285
C 5.08359 1.34619 -2.13718
C 4.86674 -0.67594 -0.83223
C 2.01449 1.89916 1.77945
C 0.76566 2.17910 0.87418
C 0.83960 3.58558 0.31159
C 0.98777 6.19009 -0.72305
C 1.08748 3.79547 -1.06030
C 0.68747 4.69765 1.15610
C 0.75165 5.99107 0.63822
C 1.16439 5.09432 -1.57068
C -0.63381 1.94054 1.62842
C -1.92741 1.90096 0.71219
C -3.25973 2.63528 1.38660
C -5.51532 4.14627 2.42736
C -4.02934 2.17134 2.50614
C -3.68874 3.88576 0.82660
C -4.79477 4.62368 1.35315
C -5.15369 2.94112 3.01693
C -2.06161 0.40444 0.09530
C -0.82050 -0.36436 -0.66578
C -0.36626 0.21761 -2.02297
C 0.50915 0.97388 -4.60934
C 1.01865 0.29768 -2.33779
C -1.29275 0.50414 -3.04432
C -0.85527 0.88824 -4.32351
C 1.44553 0.67330 -3.62053
C -1.03062 -1.90213 -1.00649
C -0.88049 -2.95206 0.14600
C -1.38318 -4.38992 -0.24737
C -2.88423 -4.47828 -0.60336
C 0.56413 -3.10060 0.65813
C 3.15946 -3.47837 1.70995
C 0.88265 -2.68176 1.95783
C 1.58346 -3.71982 -0.11989
C 2.86709 -3.90976 0.41581
C 2.16945 -2.86139 2.47934
C -3.71475 -3.88696 0.51588
C -5.19582 -2.70956 2.58521
C -4.43214 -2.70249 0.28939
C -3.74587 -4.47979 1.79425
C -4.48965 -3.89185 2.82096
C -5.16500 -2.11495 1.32197
H 3.47306 3.32936 0.96362
H 2.01176 0.83219 2.09159
H 1.90059 2.51374 2.69643
H 4.35578 3.14731 -1.23122
H 5.42086 1.84590 -3.04147
H 5.75612 -0.59267 -2.79649
H 5.03809 -1.74099 -0.72417
H 3.97000 -0.46473 1.10815
H -0.74222 2.73761 2.39098
H -0.60058 0.99254 2.20692
H -2.33040 -0.24465 0.95451
H -2.93785 0.39885 -0.58561
H -2.00553 -1.97742 -1.51912
H -0.26484 -2.23751 -1.74983
H -1.19644 -5.06897 0.61598
H -0.79899 -4.78954 -1.10646
H -4.40779 -2.22435 -0.68178
H -5.70407 -1.19516 1.14073
H -5.76426 -2.25116 3.38294
H 2.39544 -2.53107 3.48109
H 0.12824 -2.21673 2.57769
H 4.14897 -3.62902 2.12503
H 2.50398 0.71367 -3.85926
H 0.83986 1.25038 -5.60547
H -5.74093 2.59827 3.86411
H -6.36127 4.73238 2.82280
H 1.36145 5.25134 -2.62375
H 1.04004 7.19539 -1.11863
H 1.23503 2.96069 -1.73120
H -3.81141 1.25525 3.02458
H 1.76904 0.02634 -1.60642
H -1.51516 -2.59007 0.97780
H 0.05269 -0.40842 0.01016
H -1.70651 2.58103 -0.12405
H 0.87858 1.48842 0.04077
H 4.15947 2.11634 2.06173
H 0.51506 4.56655 2.21512
H 0.61963 6.83724 1.29725
H -3.17427 4.32921 0.00044
H -5.08712 5.58043 0.91187
H -1.57527 1.09804 -5.10219
H -2.35127 0.40596 -2.86304
H 1.38370 -4.08029 -1.11948
H 3.63928 -4.39852 -0.16913
H -4.51244 -4.34954 3.80116
H -3.19391 -5.38888 1.99685
C -3.32506 -5.92111 -0.90936
H -3.17563 -6.59286 -0.03726
H -2.75119 -6.33518 -1.76545
H -3.04587 -3.90200 -1.53706
H -4.40351 -5.93341 -1.17892
C 1.60041 -12.82904 -2.22301
C 2.02131 -12.85462 -3.67307
C 2.83329 -12.90213 -6.35932
C 1.89453 -14.03149 -4.43242
C 2.55914 -11.70286 -4.27340
C 2.96115 -11.72875 -5.61164
C 2.30009 -14.05222 -5.77050
C 0.10094 -13.11682 -2.02230
C -0.82845 -12.09631 -2.72060
C -0.55549 -10.67171 -2.23346
C -0.02693 -8.05466 -1.34151
C -0.14460 -9.67771 -3.13983
C -0.70155 -10.33138 -0.87050
C -0.43768 -9.03023 -0.43255
C 0.11736 -8.37623 -2.69342
C -2.30681 -12.48300 -2.47493
C -3.30270 -11.65225 -3.33176
C -4.44445 -11.14491 -2.45799
C -6.52514 -10.15322 -0.84712
C -5.40111 -12.02181 -1.90629
C -4.54586 -9.76639 -2.18412
C -5.57676 -9.27790 -1.37837
C -6.43970 -11.52220 -1.11285
C -3.86977 -12.46847 -4.52325
C -2.86901 -12.86215 -5.65028
C -2.29251 -11.64206 -6.35668
C -1.18831 -9.44025 -7.71288
C -0.90330 -11.55212 -6.56383
C -3.12277 -10.61340 -6.85026
C -2.56789 -9.51517 -7.51271
C -0.35796 -10.46030 -7.24447
C -3.55746 -13.76203 -6.71165
C -3.87753 -15.20349 -6.21208
C -4.71019 -16.01670 -7.23954
C -6.13746 -15.45347 -7.46810
C -2.59683 -15.95877 -5.87187
C -0.25117 -17.36520 -5.21494
C -2.36675 -16.38952 -4.55145
C -1.63151 -16.24309 -6.85936
C -0.46645 -16.94365 -6.52834
C -1.19914 -17.08801 -4.22790
C -6.91890 -15.38718 -6.16352
C -8.33129 -15.23534 -3.73800
C -7.32245 -14.14093 -5.64922
C -7.23065 -16.55762 -5.44257
C -7.93641 -16.47788 -4.23855
C -8.02281 -14.06845 -4.44104
H 1.83735 -11.84394 -1.76583
H -0.12664 -14.13444 -2.40764
H -0.10530 -13.12702 -0.93064
H 2.66728 -10.78703 -3.70574
H 3.37391 -10.83867 -6.06805
H 3.14892 -12.92038 -7.39438
H 2.20365 -14.96119 -6.35011
H 1.48859 -14.93096 -3.98737
H -2.50533 -12.33775 -1.39087
H -2.48201 -13.56669 -2.65546
H -4.32635 -13.38219 -4.10132
H -4.70532 -11.89682 -4.97776
H -4.46874 -13.23170 -7.05020
H -2.89327 -13.86137 -7.59802
H -4.80781 -17.05937 -6.86315
H -4.16787 -16.06138 -8.20897
H -7.08679 -13.22634 -6.17857
H -8.32556 -13.10626 -4.04858
H -8.87504 -15.17674 -2.80393
H -1.03059 -17.41667 -3.21050
H -3.09074 -16.18489 -3.77314
H 0.65020 -17.90906 -4.96175
H 0.70968 -10.40779 -7.41297
H -0.76356 -8.59415 -8.23713
H -7.17867 -12.19748 -0.70137
H -7.32565 -9.76997 -0.22753
H 0.43572 -7.61680 -3.39577
H 0.18130 -7.05014 -0.99706
H -0.02529 -9.90840 -4.19023
H -5.35173 -13.08548 -2.09571
H -0.24527 -12.33910 -6.21890
H -4.49290 -15.14462 -5.29559
H -2.02996 -13.45197 -5.22529
H -2.78744 -10.75033 -3.72598
H -0.63269 -12.16980 -3.80942
H 2.18894 -13.59394 -1.67281
H -1.01351 -11.07124 -0.14660
H -0.54846 -8.77937 0.61533
H -3.81853 -9.07064 -2.58472
H -5.63990 -8.21857 -1.16616
H -3.21047 -8.72412 -7.87763
H -4.19495 -10.65198 -6.72097
H -1.77988 -15.92797 -7.88387
H 0.26949 -17.16154 -7.29177
H -8.17525 -17.38111 -3.69176
H -6.92853 -17.52902 -5.81096
C -6.89202 -16.28984 -8.50924
H -7.00168 -17.34441 -8.17992
H -6.34290 -16.28104 -9.47477
H -6.05125 -14.43617 -7.90083
H -7.90272 -15.86114 -8.68002
C 4.91080 -0.53443 -11.01549
C 6.31288 -0.00792 -10.81916
C 8.89956 1.02318 -10.45301
C 6.87265 0.07097 -9.52969
C 7.06413 0.43782 -11.92056
C 8.35004 0.94949 -11.73375
C 8.16260 0.58160 -9.35014
C 4.72457 -1.98385 -10.53232
C 5.59955 -3.01542 -11.27978
C 5.29789 -3.03084 -12.77838
C 4.76685 -3.08490 -15.54062
C 6.31613 -2.74824 -13.70673
C 4.00613 -3.34033 -13.25708
C 3.74674 -3.36501 -14.63044
C 6.04898 -2.77741 -15.08019
C 5.37666 -4.42243 -10.67667
C 6.36027 -5.48502 -11.24412
C 5.59210 -6.71169 -11.72061
C 4.18176 -8.95808 -12.65339
C 4.93083 -7.56612 -10.81534
C 5.53056 -6.99897 -13.09850
C 4.82406 -8.11234 -13.55919
C 4.23730 -8.68753 -11.28371
C 7.43472 -5.89455 -10.20643
C 8.47087 -4.79902 -9.81570
C 9.30874 -4.34937 -11.00723
C 10.89062 -3.47319 -13.16153
C 9.48249 -2.97415 -11.25590
C 9.95027 -5.27993 -11.85181
C 10.72504 -4.83957 -12.92847
C 10.27534 -2.54185 -12.32279
C 9.42522 -5.31601 -8.70712
C 8.75213 -5.47379 -7.31013
C 9.70106 -6.12099 -6.26713
C 10.08686 -7.58929 -6.58637
C 8.26375 -4.12529 -6.78502
C 7.33842 -1.65704 -5.80055
C 6.89241 -3.92042 -6.54164
C 9.16550 -3.07122 -6.52872
C 8.70099 -1.84570 -6.03908
C 6.43550 -2.69200 -6.05208
C 8.85966 -8.48305 -6.69807
C 6.59438 -10.13169 -6.93215
C 8.57757 -9.14038 -7.90995
C 7.98742 -8.66147 -5.60437
C 6.86203 -9.48250 -5.72521
C 7.44992 -9.96015 -8.02303
H 4.61394 -0.47194 -12.08562
H 4.95827 -2.03195 -9.44666
H 3.65250 -2.25271 -10.64586
H 6.65032 0.39198 -12.92118
H 8.92037 1.30684 -12.58638
H 9.89478 1.42399 -10.31182
H 8.58861 0.63908 -8.35829
H 6.30867 -0.25559 -8.66519
H 4.32315 -4.71200 -10.88412
H 5.45277 -4.39977 -9.56710
H 6.90131 -6.24360 -9.30297
H 7.98437 -6.77688 -10.59501
H 9.85879 -6.27144 -9.06247
H 10.26909 -4.60151 -8.58820
H 9.19349 -6.10487 -5.27718
H 10.62488 -5.50914 -6.17567
H 9.22913 -9.01688 -8.76659
H 7.23876 -10.46331 -8.95762
H 5.72341 -10.76743 -7.02300
H 5.37976 -2.54322 -5.86508
H 6.17770 -4.71176 -6.72892
H 6.98210 -0.70813 -5.41877
H 10.41589 -1.48290 -12.49687
H 11.50109 -3.13638 -13.98939
H 3.74032 -9.34699 -10.58412
H 3.63932 -9.82263 -13.01383
H 6.83831 -2.56369 -15.78880
H 4.56345 -3.10754 -16.60430
H 7.31591 -2.51265 -13.36787
H 4.95865 -7.37221 -9.75167
H 9.02245 -2.23658 -10.61047
H 7.88022 -6.14888 -7.39601
H 7.94736 -3.91018 -9.40391
H 6.87715 -5.07450 -12.13756
H 6.65866 -2.73743 -11.10552
H 4.21626 0.11638 -10.44407
H 3.20045 -3.56431 -12.57076
H 2.75327 -3.60420 -14.98932
H 6.02015 -6.35352 -13.81766
H 4.77510 -8.31874 -14.62082
H 11.20303 -5.56020 -13.57967
H 9.84887 -6.34310 -11.68806
H 10.22586 -3.19694 -6.70294
H 9.39913 -1.04231 -5.84207
H 6.19606 -9.61560 -4.88140
H 8.17713 -8.16600 -4.66148
C 11.04909 -8.13607 -5.52474
H 10.58554 -8.13082 -4.51585
H 11.97080 -7.51682 -5.49178
H 10.64909 -7.60975 -7.54217
H 11.34101 -9.17757 -5.77963
C 9.73852 4.61372 -6.59081
C 10.43864 5.63003 -7.45920
C 11.75385 7.48103 -9.11302
C 9.76926 6.20623 -8.55694
C 11.76977 5.99416 -7.19993
C 12.42161 6.91771 -8.02254
C 10.42934 7.12576 -9.38151
C 8.53564 5.19471 -5.81927
C 8.91554 6.28579 -4.80048
C 9.86753 5.74387 -3.72818
C 11.60068 4.76977 -1.73489
C 11.13429 6.32979 -3.54015
C 9.47706 4.66417 -2.90368
C 10.34726 4.18200 -1.91551
C 11.99536 5.83472 -2.53589
C 7.63852 6.85211 -4.13575
C 7.91371 8.09319 -3.23506
C 7.27247 7.89273 -1.86869
C 6.12932 7.51349 0.67822
C 5.87336 7.81469 -1.71296
C 8.08860 7.77823 -0.72062
C 7.51689 7.58456 0.54054
C 5.30859 7.63021 -0.44621
C 7.39692 9.40559 -3.87471
C 8.07615 9.86468 -5.20024
C 9.55662 10.17448 -5.02141
C 12.29001 10.79128 -4.78646
C 10.49561 9.61948 -5.91204
C 10.00919 11.05079 -4.01343
C 11.37049 11.34627 -3.89421
C 11.85246 9.93270 -5.79635
C 7.38325 11.13400 -5.76774
C 5.96130 10.88040 -6.34969
C 5.25148 12.19808 -6.76461
C 4.89859 13.12521 -5.57272
C 6.02653 9.93668 -7.54632
C 6.11543 8.18321 -9.74375
C 5.40264 8.67640 -7.48103
C 6.69886 10.30447 -8.73024
C 6.73778 9.43067 -9.82161
C 5.45090 7.80581 -8.57513
C 3.99236 12.41636 -4.57784
C 2.34880 11.07600 -2.73419
C 4.43231 12.19484 -3.26032
C 2.71567 11.95610 -4.95954
C 1.90117 11.29087 -4.03930
C 3.61256 11.52698 -2.34517
H 10.44792 4.17610 -5.83862
H 7.81259 5.61930 -6.57001
H 8.02099 4.34169 -5.30948
H 12.30011 5.56257 -6.36143
H 13.44744 7.19401 -7.81594
H 12.26397 8.19084 -9.75153
H 9.91527 7.55904 -10.23011
H 8.74632 5.93336 -8.78431
H 7.18389 6.02895 -3.54338
H 6.86478 7.11261 -4.89651
H 6.31179 9.27251 -4.04995
H 7.48846 10.22360 -3.12771
H 7.36484 11.89081 -4.95903
H 8.00279 11.55403 -6.59077
H 4.30548 11.93678 -7.28817
H 5.88790 12.75165 -7.48870
H 5.41104 12.53355 -2.94436
H 3.95821 11.35732 -1.33391
H 1.71636 10.55874 -2.02435
H 4.96981 6.83803 -8.51690
H 4.88153 8.36731 -6.58426
H 6.14684 7.50915 -10.59044
H 12.56479 9.51505 -6.49556
H 13.34153 11.03250 -4.69955
H 4.23299 7.57541 -0.33599
H 5.69017 7.36627 1.65669
H 12.96499 6.29170 -2.39902
H 12.26496 4.39315 -0.96710
H 11.45700 7.15607 -4.15013
H 5.22055 7.89722 -2.57155
H 10.17408 8.96429 -6.71181
H 5.32716 10.41100 -5.57494
H 7.97812 9.06837 -5.96824
H 9.00860 8.19693 -3.06561
H 9.39778 7.11565 -5.35911
H 9.39249 3.78607 -7.24050
H 8.51418 4.19792 -3.02114
H 10.04035 3.35389 -1.28865
H 9.16708 7.82709 -0.80622
H 8.15172 7.48873 1.41245
H 11.71185 12.01400 -3.11369
H 9.31543 11.50481 -3.31991
H 7.18516 11.26727 -8.81281
H 7.24964 9.72220 -10.72990
H 0.92238 10.93965 -4.33998
H 2.35254 12.10894 -5.96733
C 4.24342 14.42022 -6.06907
H 3.30140 14.21384 -6.61908
H 4.93606 14.95967 -6.74987
H 5.83717 13.43414 -5.06878
H 4.01724 15.08488 -5.20772
end

driver
 maxiter 500
loose
end

basis
 * library 3-21G
end

dft
 maxiter 500
xc b3lyp
direct
#grid fine
mult 1
#disp vdw 3
smear
convergence ncydp 50 damp 80 hl_tol 0.01 ncysh 5 diis 3
vectors input atomic output lda.movecs
grid fine
tolerances accqrad 20
end

task dft optimize



====================================================================


                                        



Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------


Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352

Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute

NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file

ACKNOWLEDGMENT
--------------

           This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.


          Job information
---------------

   hostname        = cdr1093.int.cedar.computecanada.ca
program = /cvmfs/soft.computecanada.ca/easybuild/software/2017/avx2/MPI/intel2016.4/openmpi2.1/nwchem/6.6.revision27746/bin/nwchem
date = Wed Mar 7 23:50:35 2018

   compiled        = Thu Jun 22 09:39:07 UTC 2017
source = /tmp/eb-IgMMOX/tmpQKDPRR-NWChem-6.6.revision27746
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
input = last_try.nw
prefix = molecule.
data base = ./molecule.db
status = startup
nproc = 64
time left = -1s



          Memory information
------------------

   heap     =  140421306 doubles =   1071.3 Mbytes
stack = 140421311 doubles = 1071.3 Mbytes
global = 280842624 doubles = 2142.7 Mbytes (distinct from heap & stack)
total = 561685241 doubles = 4285.3 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

0 permanent = .
0 scratch = .




NWChem Input Module
-------------------


4_mers
------

Scaling coordinates for geometry "geometry" by  1.889725989
(inverse scale = 0.529177249)

C1  symmetry detected


Geometry "geometry" -> ""
-------------------------

Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)

No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -5.37847220 4.12739263 3.20050771
2 C 6.0000 -3.94377268 3.63982534 3.01883427
3 C 6.0000 -1.24258569 2.83371098 2.80246996
4 C 6.0000 -3.48744107 2.47170181 3.66179882
5 C 6.0000 -3.01228931 4.40952657 2.28161101
6 C 6.0000 -1.67716027 4.00386740 2.17593607
7 C 6.0000 -2.14833148 2.07144088 3.54803431
8 C 6.0000 -6.58477355 3.21089156 2.76894738
9 C 6.0000 -6.81676770 2.94683678 1.24123329
10 C 6.0000 -6.78391300 4.25761145 0.47903191
11 C 6.0000 -6.72101938 6.68956784 -0.92008892
12 C 6.0000 -5.71032913 4.55661777 -0.38444558
13 C 6.0000 -7.81091166 5.20157058 0.64412363
14 C 6.0000 -7.78275996 6.40538647 -0.05964397
15 C 6.0000 -5.68102625 5.77065784 -1.07629980
16 C 6.0000 -8.17437858 2.14298097 0.93299038
17 C 6.0000 -8.33272731 1.56994876 -0.53704523
18 C 6.0000 -9.87789887 1.67838008 -1.14517252
19 C 6.0000 -12.50090496 2.10562970 -2.32468735
20 C 6.0000 -11.02858736 0.93152561 -0.72204833
21 C 6.0000 -10.12085307 2.63735145 -2.18569978
22 C 6.0000 -11.41771739 2.84407596 -2.75181913
23 C 6.0000 -12.33527993 1.15960200 -1.32051829
24 C 6.0000 -7.53666347 0.15630112 -0.61461926
25 C 6.0000 -5.97757348 -0.02125019 -0.11625775
26 C 6.0000 -4.89300090 0.70196323 -0.94550585
27 C 6.0000 -2.71579650 1.76372174 -2.41521556
28 C 6.0000 -3.81106845 1.35420392 -0.29166886
29 C 6.0000 -4.83910794 0.57892202 -2.34750278
30 C 6.0000 -3.76238474 1.11507844 -3.07444986
31 C 6.0000 -2.73605622 1.87824073 -1.02547602
32 C 6.0000 -5.41448763 -1.50504619 -0.03717526
33 C 6.0000 -5.83047809 -2.40032987 1.17877881
34 C 6.0000 -5.44550499 -3.91535250 1.00163282
35 C 6.0000 -6.12076312 -4.62129558 -0.19559660
36 C 6.0000 -5.23248365 -1.93374639 2.51891713
37 C 6.0000 -4.21932588 -1.19673918 5.05172289
38 C 6.0000 -6.07982512 -1.42468256 3.51338607
39 C 6.0000 -3.84658655 -2.06795350 2.81734612
40 C 6.0000 -3.35560419 -1.70630411 4.08182376
41 C 6.0000 -5.57975519 -1.05229214 4.76692080
42 C 6.0000 -7.62149653 -4.43477164 -0.12397926
43 C 6.0000 -10.38634414 -3.99073360 0.01889727
44 C 6.0000 -8.26616431 -3.65737690 -1.09813335
45 C 6.0000 -8.37746478 -4.99086664 0.92764619
46 C 6.0000 -9.75605896 -4.77086572 0.99162449
47 C 6.0000 -9.64187621 -3.43319923 -1.02283645
48 H 1.0000 -5.49742203 5.12237570 2.72024300
49 H 1.0000 -6.49403003 2.23920951 3.30136021
50 H 1.0000 -7.49224630 3.71854232 3.15665604
51 H 1.0000 -3.31764798 5.33326115 1.80713192
52 H 1.0000 -0.96553704 4.60191140 1.61278663
53 H 1.0000 -0.20698723 2.52537673 2.72258124
54 H 1.0000 -1.80193339 1.17491626 4.04965295
55 H 1.0000 -4.16426598 1.88208067 4.26495664
56 H 1.0000 -9.02216389 2.81927354 1.16203076
57 H 1.0000 -8.28572328 1.29348711 1.64040330
58 H 1.0000 -8.12848814 -0.54871363 0.00546579
59 H 1.0000 -7.60721722 -0.21236057 -1.65892618
60 H 1.0000 -5.64719001 -1.97883187 -1.00685786
61 H 1.0000 -4.29842258 -1.48736766 0.03725178
62 H 1.0000 -5.74159584 -4.45735625 1.92894943
63 H 1.0000 -4.34351589 -4.03147913 0.89606593
64 H 1.0000 -7.69960674 -3.20938650 -1.90479255
65 H 1.0000 -10.12720507 -2.82197841 -1.77138376
66 H 1.0000 -11.45192860 -3.81440774 0.07427497
67 H 1.0000 -6.24747492 -0.66126536 5.51854188
68 H 1.0000 -7.13891621 -1.31938199 3.32141831
69 H 1.0000 -3.84110911 -0.92180696 6.02921008
70 H 1.0000 -1.90435543 2.35780239 -0.51829502
71 H 1.0000 -1.87699808 2.15653565 -2.98108726
72 H 1.0000 -13.21155012 0.59988342 -1.00591291
73 H 1.0000 -13.49402542 2.28349464 -2.76921512
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301 C 6.0000 5.18154783 11.51302832 -1.14542135
302 C 6.0000 2.00766231 8.95518315 0.69536283
303 C 6.0000 1.20115610 10.10166076 1.33399374
304 C 6.0000 1.20256204 10.00312551 2.86372520
305 C 6.0000 1.17213247 9.83494672 5.67382746
306 C 6.0000 1.70158729 11.06389052 3.64416728
307 C 6.0000 0.68516789 8.85615828 3.50776606
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312 C 6.0000 -2.40828729 10.86532236 1.84981075
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314 C 6.0000 -3.38646170 10.20954934 1.07457696
315 C 6.0000 -2.67350131 11.09813939 3.21827738
316 C 6.0000 -3.87899350 10.67901187 3.78924643
317 C 6.0000 -4.59423528 9.80165087 1.65125315
318 C 6.0000 -1.34588381 12.29887302 0.07651417
319 C 6.0000 -0.10444927 13.00429141 -0.54828340
320 C 6.0000 0.61861908 13.90345779 0.44590954
321 C 6.0000 2.00826104 15.60463968 2.20145505
322 C 6.0000 2.01470439 13.79444014 0.59426711
323 C 6.0000 -0.07054619 14.88518152 1.18755112
324 C 6.0000 0.62341222 15.72177404 2.06686575
325 C 6.0000 2.70311073 14.64530512 1.46297786
326 C 6.0000 -0.51552487 13.87019617 -1.77080772
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328 C 6.0000 -1.47549128 13.95018415 -4.16716450
329 C 6.0000 -2.82323225 14.64105140 -3.83399804
330 C 6.0000 0.24236458 12.22187400 -3.54457455
331 C 6.0000 2.38276905 10.67343601 -4.51011448
332 C 6.0000 0.17088895 10.81598751 -3.53109802
333 C 6.0000 1.40542645 12.84096209 -4.04754644
334 C 6.0000 2.46600852 12.06707474 -4.52961876
335 C 6.0000 1.23841206 10.04892705 -4.00997529
336 C 6.0000 -3.89970072 13.61504613 -3.51456702
337 C 6.0000 -5.86386075 11.70435499 -2.89148239
338 C 6.0000 -4.49345243 13.59292683 -2.23963341
339 C 6.0000 -4.30409844 12.66498345 -4.47441851
340 C 6.0000 -5.28187789 11.71718141 -4.16072834
341 C 6.0000 -5.47016801 12.64056026 -1.93214169
342 H 1.0000 3.53886790 8.82837852 2.22313427
343 H 1.0000 1.95736537 9.04160688 -0.42565888
344 H 1.0000 1.56865344 7.96341158 0.97114163
345 H 1.0000 4.68072556 10.86350074 2.64819402
346 H 1.0000 5.96586258 12.83006949 1.89017547
347 H 1.0000 6.29820210 13.24826810 -0.52962624
348 H 1.0000 5.33140396 11.69496669 -2.20209682
349 H 1.0000 4.03701855 9.72463246 -1.46591298
350 H 1.0000 -0.72083171 9.14071411 1.16839386
351 H 1.0000 -0.27930786 9.99677065 -0.30786319
352 H 1.0000 -1.87213361 11.72537258 -0.71094050
353 H 1.0000 -2.06153747 13.07775295 0.41814967
354 H 1.0000 -1.32705504 14.54733518 -1.43912458
355 H 1.0000 0.34130098 14.51344668 -2.07032672
356 H 1.0000 -1.62710012 13.31950063 -5.07080260
357 H 1.0000 -0.71786505 14.72147535 -4.42579335
358 H 1.0000 -4.19590106 14.30833739 -1.48324825
359 H 1.0000 -5.92094013 12.62724374 -0.94850945
360 H 1.0000 -6.61951624 10.96776708 -2.65099512
361 H 1.0000 1.17648461 8.96847135 -3.99524682
362 H 1.0000 -0.70861584 10.31438939 -3.14879010
363 H 1.0000 3.20521415 10.07704565 -4.88445395
364 H 1.0000 3.77799853 14.56575621 1.55799549
365 H 1.0000 2.54416151 16.26266735 2.87320278
366 H 1.0000 -5.34099226 9.30226276 1.04707406
367 H 1.0000 -5.77238831 9.71387756 3.45172734
368 H 1.0000 2.06430610 11.78988268 5.64328245
369 H 1.0000 1.15872294 9.76750483 6.75451419
370 H 1.0000 2.09777465 11.95155294 3.18151517
371 H 1.0000 -3.21422313 10.01488556 0.02453469
372 H 1.0000 2.57357110 13.06763025 0.01833056
373 H 1.0000 -1.74775222 12.35389876 -2.75562490
374 H 1.0000 0.61563722 12.24249084 -0.91526956
375 H 1.0000 -0.54032288 11.87096218 2.04653400
376 H 1.0000 1.66119105 11.05902329 1.00977876
377 H 1.0000 3.98165955 8.03808462 0.67049313
378 H 1.0000 0.29386808 8.03079283 2.93857352
379 H 1.0000 0.27923427 7.89526110 5.39306331
380 H 1.0000 -1.94070648 11.59324750 3.84334814
381 H 1.0000 -4.06824009 10.85403567 4.84089844
382 H 1.0000 0.08718163 16.46832664 2.63845778
383 H 1.0000 -1.14029896 15.00555181 1.08984189
384 H 1.0000 1.48948740 13.91915354 -4.07449625
385 H 1.0000 3.35302230 12.54889467 -4.92081850
386 H 1.0000 -5.58666549 10.99032594 -4.90273876
387 H 1.0000 -3.86195650 12.65570480 -5.46198550
388 C 6.0000 -3.26859736 15.54580817 -4.98973462
389 H 1.0000 -3.41503335 14.96677955 -5.92556995
390 H 1.0000 -2.50188706 16.32759887 -5.17736117
391 H 1.0000 -2.67642023 15.31198123 -2.96300718
392 H 1.0000 -4.22264324 16.05226299 -4.72867119

Atomic Mass
-----------

C 12.000000
H 1.007825


Effective nuclear repulsion energy (a.u.)   48542.3112607136

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000


XYZ format geometry
-------------------
392
geometry
C -5.37847220 4.12739263 3.20050771
C -3.94377268 3.63982534 3.01883427
C -1.24258569 2.83371098 2.80246996
C -3.48744107 2.47170181 3.66179882
C -3.01228931 4.40952657 2.28161101
C -1.67716027 4.00386740 2.17593607
C -2.14833148 2.07144088 3.54803431
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C 0.45082527 -16.99964881 -4.85057955
H 0.45762677 -18.00478211 -4.37913958
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C 5.69285500 3.31713000 -2.71618118
C 6.77333831 5.33301896 -1.08618303
C 5.10665575 3.61810425 -1.47196098
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C 7.35830199 5.04101988 -2.31916779
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C 7.73468049 -0.21334827 2.35233582
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C 7.31513840 -2.00991843 4.94066928
C 5.27419232 0.37678233 2.59531505
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C 4.16770158 -0.01064410 1.81598334
C 5.35411855 1.71023119 3.04856140
C 4.34780766 2.62804455 2.72860334
C 3.16542731 0.91297855 1.50004200
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C 6.08992408 -5.77735259 3.18394853
C 7.75607781 -4.04498097 3.49160289
C 5.59589665 -3.86433423 4.58445011
C 5.20833342 -5.07991380 4.01229954
C 7.36117369 -5.26038657 2.92305701
H 5.65151945 2.19038191 -4.56938455
H 4.45017386 0.90756866 -2.03414035
H 4.53925296 0.16581731 -3.65701458
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H 6.92269699 0.98248820 -1.88628536
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H 6.01078294 -1.20800534 -4.91283885
H 7.46187302 -1.42259242 -6.88749923
H 9.51696285 -2.56034163 -3.13434255
H 9.87734576 -4.86313942 -3.92462833
H 12.41087130 0.32422030 0.16002192
H 10.43210716 -0.95926130 0.83975536
H 6.19008305 2.03945563 3.65130189
H 4.41444049 3.64889480 3.08225957
H 4.22245521 -5.48192125 4.21150079
H 4.89829497 -3.33819824 5.22245855
C 7.33209949 -2.10855575 6.47099480
H 6.31651390 -2.30089348 6.87640485
H 7.71226762 -1.16107368 6.90900870
H 8.36016090 -1.79037271 4.64099867
H 8.00695579 -2.93206475 6.78928765
C 3.49444321 8.93234721 1.10609964
C 4.25885382 10.15119268 0.65085533
C 5.72805527 12.38806195 -0.20293731
C 4.44527789 10.39899255 -0.72353560
C 4.81352959 11.03707342 1.58854865
C 5.54197298 12.15131362 1.16150509
C 5.18154783 11.51302832 -1.14542135
C 2.00766231 8.95518315 0.69536283
C 1.20115610 10.10166076 1.33399374
C 1.20256204 10.00312551 2.86372520
C 1.17213247 9.83494672 5.67382746
C 1.70158729 11.06389052 3.64416728
C 0.68516789 8.85615828 3.50776606
C 0.67685967 8.77804632 4.90778227
C 1.67980963 10.97018849 5.05335842
C -0.25233805 10.08057538 0.80458411
C -1.08557046 11.32002393 1.24814091
C -2.40828729 10.86532236 1.84981075
C -4.83901758 10.03445421 3.00677827
C -3.38646170 10.20954934 1.07457696
C -2.67350131 11.09813939 3.21827738
C -3.87899350 10.67901187 3.78924643
C -4.59423528 9.80165087 1.65125315
C -1.34588381 12.29887302 0.07651417
C -0.10444927 13.00429141 -0.54828340
C 0.61861908 13.90345779 0.44590954
C 2.00826104 15.60463968 2.20145505
C 2.01470439 13.79444014 0.59426711
C -0.07054619 14.88518152 1.18755112
C 0.62341222 15.72177404 2.06686575
C 2.70311073 14.64530512 1.46297786
C -0.51552487 13.87019617 -1.77080772
C -0.93062224 13.04793667 -3.02639685
C -1.47549128 13.95018415 -4.16716450
C -2.82323225 14.64105140 -3.83399804
C 0.24236458 12.22187400 -3.54457455
C 2.38276905 10.67343601 -4.51011448
C 0.17088895 10.81598751 -3.53109802
C 1.40542645 12.84096209 -4.04754644
C 2.46600852 12.06707474 -4.52961876
C 1.23841206 10.04892705 -4.00997529
C -3.89970072 13.61504613 -3.51456702
C -5.86386075 11.70435499 -2.89148239
C -4.49345243 13.59292683 -2.23963341
C -4.30409844 12.66498345 -4.47441851
C -5.28187789 11.71718141 -4.16072834
C -5.47016801 12.64056026 -1.93214169
H 3.53886790 8.82837852 2.22313427
H 1.95736537 9.04160688 -0.42565888
H 1.56865344 7.96341158 0.97114163
H 4.68072556 10.86350074 2.64819402
H 5.96586258 12.83006949 1.89017547
H 6.29820210 13.24826810 -0.52962624
H 5.33140396 11.69496669 -2.20209682
H 4.03701855 9.72463246 -1.46591298
H -0.72083171 9.14071411 1.16839386
H -0.27930786 9.99677065 -0.30786319
H -1.87213361 11.72537258 -0.71094050
H -2.06153747 13.07775295 0.41814967
H -1.32705504 14.54733518 -1.43912458
H 0.34130098 14.51344668 -2.07032672
H -1.62710012 13.31950063 -5.07080260
H -0.71786505 14.72147535 -4.42579335
H -4.19590106 14.30833739 -1.48324825
H -5.92094013 12.62724374 -0.94850945
H -6.61951624 10.96776708 -2.65099512
H 1.17648461 8.96847135 -3.99524682
H -0.70861584 10.31438939 -3.14879010
H 3.20521415 10.07704565 -4.88445395
H 3.77799853 14.56575621 1.55799549
H 2.54416151 16.26266735 2.87320278
H -5.34099226 9.30226276 1.04707406
H -5.77238831 9.71387756 3.45172734
H 2.06430610 11.78988268 5.64328245
H 1.15872294 9.76750483 6.75451419
H 2.09777465 11.95155294 3.18151517
H -3.21422313 10.01488556 0.02453469
H 2.57357110 13.06763025 0.01833056
H -1.74775222 12.35389876 -2.75562490
H 0.61563722 12.24249084 -0.91526956
H -0.54032288 11.87096218 2.04653400
H 1.66119105 11.05902329 1.00977876
H 3.98165955 8.03808462 0.67049313
H 0.29386808 8.03079283 2.93857352
H 0.27923427 7.89526110 5.39306331
H -1.94070648 11.59324750 3.84334814
H -4.06824009 10.85403567 4.84089844
H 0.08718163 16.46832664 2.63845778
H -1.14029896 15.00555181 1.08984189
H 1.48948740 13.91915354 -4.07449625
H 3.35302230 12.54889467 -4.92081850
H -5.58666549 10.99032594 -4.90273876
H -3.86195650 12.65570480 -5.46198550
C -3.26859736 15.54580817 -4.98973462
H -3.41503335 14.96677955 -5.92556995
H -2.50188706 16.32759887 -5.17736117
H -2.67642023 15.31198123 -2.96300718
H -4.22264324 16.05226299 -4.72867119

============================================================================== internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.88398 | 1.52614
4 C | 2 C | 2.66321 | 1.40931
5 C | 2 C | 2.67488 | 1.41549
6 C | 3 C | 2.63931 | 1.39666
6 C | 5 C | 2.64447 | 1.39939
7 C | 3 C | 2.64379 | 1.39903
7 C | 4 C | 2.64991 | 1.40227
8 C | 1 C | 2.97677 | 1.57524
9 C | 8 C | 2.96239 | 1.56763
10 C | 9 C | 2.86601 | 1.51663
12 C | 10 C | 2.66417 | 1.40982
13 C | 10 C | 2.65440 | 1.40465
14 C | 11 C | 2.63779 | 1.39586
14 C | 13 C | 2.63565 | 1.39472
15 C | 11 C | 2.63912 | 1.39656
15 C | 12 C | 2.64117 | 1.39765
16 C | 9 C | 3.03788 | 1.60758
17 C | 16 C | 2.99654 | 1.58570
18 C | 17 C | 3.14464 | 1.66407
20 C | 18 C | 2.71287 | 1.43559
21 C | 18 C | 2.71316 | 1.43574
22 C | 19 C | 2.60552 | 1.37878
22 C | 21 C | 2.70243 | 1.43006
23 C | 19 C | 2.62581 | 1.38952
23 C | 20 C | 2.74994 | 1.45521
24 C | 17 C | 3.06936 | 1.62423
25 C | 24 C | 3.11125 | 1.64641
26 C | 25 C | 2.91960 | 1.54499
28 C | 26 C | 2.68813 | 1.42250
29 C | 26 C | 2.66152 | 1.40842
30 C | 27 C | 2.63932 | 1.39667
30 C | 29 C | 2.65589 | 1.40544
31 C | 27 C | 2.63541 | 1.39460
31 C | 28 C | 2.65151 | 1.40312
32 C | 25 C | 3.00280 | 1.58902
33 C | 32 C | 2.95977 | 1.56625
34 C | 33 C | 2.97287 | 1.57317
35 C | 34 C | 2.92003 | 1.54521
36 C | 33 C | 2.90997 | 1.53989
38 C | 36 C | 2.64973 | 1.40218
39 C | 36 C | 2.69097 | 1.42400
40 C | 37 C | 2.63641 | 1.39513
40 C | 39 C | 2.65287 | 1.40384
41 C | 37 C | 2.64072 | 1.39741
41 C | 38 C | 2.64568 | 1.40003
42 C | 35 C | 2.86100 | 1.51398
44 C | 42 C | 2.65163 | 1.40318
45 C | 42 C | 2.66354 | 1.40948
46 C | 43 C | 2.64025 | 1.39716
46 C | 45 C | 2.64090 | 1.39750
47 C | 43 C | 2.63905 | 1.39653
47 C | 44 C | 2.63785 | 1.39589
48 H | 1 C | 2.09989 | 1.11121
49 H | 8 C | 2.10080 | 1.11169
50 H | 8 C | 2.09711 | 1.10975
51 H | 5 C | 2.04550 | 1.08243
52 H | 6 C | 2.05381 | 1.08683
53 H | 3 C | 2.04747 | 1.08347
54 H | 7 C | 2.04874 | 1.08414
55 H | 4 C | 2.04365 | 1.08145
56 H | 16 C | 2.09459 | 1.10841
57 H | 16 C | 2.09961 | 1.11107
58 H | 24 C | 2.09735 | 1.10987
59 H | 24 C | 2.09706 | 1.10971
60 H | 32 C | 2.08634 | 1.10404
61 H | 32 C | 2.11401 | 1.11868
62 H | 34 C | 2.10546 | 1.11416
63 H | 34 C | 2.10347 | 1.11311
64 H | 44 C | 2.04613 | 1.08277
65 H | 47 C | 2.04358 | 1.08141
66 H | 43 C | 2.04373 | 1.08149
67 H | 41 C | 2.03853 | 1.07874
68 H | 38 C | 2.04371 | 1.08149
69 H | 37 C | 2.04764 | 1.08357
70 H | 31 C | 2.05184 | 1.08579
71 H | 27 C | 2.05111 | 1.08540
72 H | 23 C | 2.05286 | 1.08633
73 H | 19 C | 2.08344 | 1.10251
74 H | 15 C | 2.04619 | 1.08279
75 H | 11 C | 2.04391 | 1.08159
76 H | 12 C | 2.04295 | 1.08108
77 H | 20 C | 2.03134 | 1.07494
78 H | 28 C | 2.04546 | 1.08241
79 H | 33 C | 2.09217 | 1.10713
80 H | 25 C | 2.08838 | 1.10512
81 H | 17 C | 2.07920 | 1.10027
82 H | 9 C | 2.05656 | 1.08828
83 H | 1 C | 2.10279 | 1.11275
84 H | 13 C | 2.04268 | 1.08094
85 H | 14 C | 2.04209 | 1.08063
86 H | 21 C | 2.02109 | 1.06952
87 H | 22 C | 2.06626 | 1.09342
88 H | 30 C | 2.04297 | 1.08109
89 H | 29 C | 2.03790 | 1.07841
90 H | 39 C | 2.04320 | 1.08121
91 H | 40 C | 2.05043 | 1.08504
92 H | 46 C | 2.04474 | 1.08203
93 H | 45 C | 2.04593 | 1.08266
94 C | 35 C | 2.90903 | 1.53939
95 H | 94 C | 2.09933 | 1.11092
96 H | 94 C | 2.09893 | 1.11071
97 H | 35 C | 2.09583 | 1.10906
98 H | 94 C | 2.10080 | 1.11170
100 C | 99 C | 2.85373 | 1.51013
102 C | 100 C | 2.65754 | 1.40631
103 C | 100 C | 2.65653 | 1.40578
104 C | 101 C | 2.64034 | 1.39721
104 C | 103 C | 2.64100 | 1.39756
105 C | 101 C | 2.64137 | 1.39775
105 C | 102 C | 2.64249 | 1.39834
106 C | 99 C | 2.91012 | 1.53997
107 C | 106 C | 2.92317 | 1.54688
108 C | 107 C | 2.89153 | 1.53013
110 C | 108 C | 2.65799 | 1.40655
111 C | 108 C | 2.66901 | 1.41238
112 C | 109 C | 2.63660 | 1.39523
112 C | 111 C | 2.64185 | 1.39801
113 C | 109 C | 2.64014 | 1.39710
113 C | 110 C | 2.64680 | 1.40063
114 C | 107 C | 2.92476 | 1.54772
115 C | 114 C | 2.93735 | 1.55438
116 C | 115 C | 2.88111 | 1.52462
118 C | 116 C | 2.66480 | 1.41015
119 C | 116 C | 2.66284 | 1.40912
120 C | 117 C | 2.63739 | 1.39565
120 C | 119 C | 2.63927 | 1.39664
121 C | 117 C | 2.64022 | 1.39715
121 C | 118 C | 2.64415 | 1.39922
122 C | 115 C | 2.93208 | 1.55159
123 C | 122 C | 2.94379 | 1.55779
124 C | 123 C | 2.87833 | 1.52315
126 C | 124 C | 2.65969 | 1.40745
127 C | 124 C | 2.66652 | 1.41106
128 C | 125 C | 2.63813 | 1.39604
128 C | 127 C | 2.64078 | 1.39744
129 C | 125 C | 2.63845 | 1.39621
129 C | 126 C | 2.64071 | 1.39740
130 C | 123 C | 2.93380 | 1.55250
131 C | 130 C | 2.94568 | 1.55879
132 C | 131 C | 2.93383 | 1.55252
133 C | 132 C | 2.93155 | 1.55131
134 C | 131 C | 2.88230 | 1.52525
136 C | 134 C | 2.66042 | 1.40783
137 C | 134 C | 2.66432 | 1.40990
138 C | 135 C | 2.63823 | 1.39609
138 C | 137 C | 2.64408 | 1.39919
139 C | 135 C | 2.63868 | 1.39633
139 C | 136 C | 2.64284 | 1.39853
140 C | 133 C | 2.87647 | 1.52216
142 C | 140 C | 2.65941 | 1.40730
143 C | 140 C | 2.66370 | 1.40957
144 C | 141 C | 2.63912 | 1.39656
144 C | 143 C | 2.64164 | 1.39790
145 C | 141 C | 2.63957 | 1.39680
145 C | 142 C | 2.64255 | 1.39838
146 H | 99 C | 2.10055 | 1.11156
147 H | 106 C | 2.10077 | 1.11168
148 H | 106 C | 2.09952 | 1.11102
149 H | 103 C | 2.04639 | 1.08290
150 H | 104 C | 2.04486 | 1.08209
151 H | 101 C | 2.04519 | 1.08227
152 H | 105 C | 2.04534 | 1.08235
153 H | 102 C | 2.04571 | 1.08254
154 H | 114 C | 2.10065 | 1.11162
155 H | 114 C | 2.10233 | 1.11251
156 H | 122 C | 2.08845 | 1.10516
157 H | 122 C | 2.09709 | 1.10973
158 H | 130 C | 2.09265 | 1.10738
159 H | 130 C | 2.10148 | 1.11206
160 H | 132 C | 2.10292 | 1.11282
161 H | 132 C | 2.10083 | 1.11171
162 H | 142 C | 2.04599 | 1.08269
163 H | 145 C | 2.04535 | 1.08235
164 H | 141 C | 2.04544 | 1.08240
165 H | 139 C | 2.04539 | 1.08237
166 H | 136 C | 2.04562 | 1.08250
167 H | 135 C | 2.04611 | 1.08275
168 H | 129 C | 2.04493 | 1.08213
169 H | 125 C | 2.04504 | 1.08219
170 H | 121 C | 2.04527 | 1.08231
171 H | 117 C | 2.04544 | 1.08240
172 H | 113 C | 2.04526 | 1.08230
173 H | 109 C | 2.04498 | 1.08216
174 H | 110 C | 2.04474 | 1.08203
175 H | 118 C | 2.04380 | 1.08153
176 H | 126 C | 2.04520 | 1.08227
177 H | 131 C | 2.08907 | 1.10549
178 H | 123 C | 2.09794 | 1.11018
179 H | 115 C | 2.09952 | 1.11102
180 H | 107 C | 2.09517 | 1.10872
181 H | 99 C | 2.09935 | 1.11093
182 H | 111 C | 2.04295 | 1.08108
183 H | 112 C | 2.04689 | 1.08317
184 H | 119 C | 2.04716 | 1.08331
185 H | 120 C | 2.04510 | 1.08222
186 H | 128 C | 2.04565 | 1.08251
187 H | 127 C | 2.04211 | 1.08064
188 H | 137 C | 2.04487 | 1.08210
189 H | 138 C | 2.04572 | 1.08255
190 H | 144 C | 2.04567 | 1.08252
191 H | 143 C | 2.04458 | 1.08195
192 C | 133 C | 2.89865 | 1.53390
193 H | 192 C | 2.09802 | 1.11022
194 H | 192 C | 2.09909 | 1.11079
195 H | 133 C | 2.09546 | 1.10887
196 H | 192 C | 2.09961 | 1.11106
198 C | 197 C | 2.85442 | 1.51049
200 C | 198 C | 2.66062 | 1.40794
201 C | 198 C | 2.65649 | 1.40575
202 C | 199 C | 2.63730 | 1.39560
202 C | 201 C | 2.63904 | 1.39652
203 C | 199 C | 2.64185 | 1.39801
203 C | 200 C | 2.64356 | 1.39891
204 C | 197 C | 2.90855 | 1.53914
205 C | 204 C | 2.92048 | 1.54545
206 C | 205 C | 2.88890 | 1.52874
208 C | 206 C | 2.65808 | 1.40659
209 C | 206 C | 2.66818 | 1.41194
210 C | 207 C | 2.63718 | 1.39553
210 C | 209 C | 2.64157 | 1.39786
211 C | 207 C | 2.63913 | 1.39657
211 C | 208 C | 2.64468 | 1.39950
212 C | 205 C | 2.92334 | 1.54696
213 C | 212 C | 2.93886 | 1.55518
214 C | 213 C | 2.87949 | 1.52376
216 C | 214 C | 2.66367 | 1.40955
217 C | 214 C | 2.66237 | 1.40886
218 C | 215 C | 2.63771 | 1.39581
218 C | 217 C | 2.63952 | 1.39677
219 C | 215 C | 2.64042 | 1.39725
219 C | 216 C | 2.64421 | 1.39926
220 C | 213 C | 2.92692 | 1.54886
221 C | 220 C | 2.94365 | 1.55771
222 C | 221 C | 2.88080 | 1.52445
224 C | 222 C | 2.66127 | 1.40828
225 C | 222 C | 2.66633 | 1.41096
226 C | 223 C | 2.63800 | 1.39597
226 C | 225 C | 2.64115 | 1.39763
227 C | 223 C | 2.63849 | 1.39623
227 C | 224 C | 2.64139 | 1.39777
228 C | 221 C | 2.93182 | 1.55145
229 C | 228 C | 2.94550 | 1.55869
230 C | 229 C | 2.93193 | 1.55151
231 C | 230 C | 2.93161 | 1.55134
232 C | 229 C | 2.88622 | 1.52732
234 C | 232 C | 2.66027 | 1.40776
235 C | 232 C | 2.66572 | 1.41064
236 C | 233 C | 2.63824 | 1.39610
236 C | 235 C | 2.64387 | 1.39908
237 C | 233 C | 2.63864 | 1.39631
237 C | 234 C | 2.64390 | 1.39909
238 C | 231 C | 2.87667 | 1.52227
240 C | 238 C | 2.65929 | 1.40724
241 C | 238 C | 2.66499 | 1.41025
242 C | 239 C | 2.63872 | 1.39635
242 C | 241 C | 2.64237 | 1.39828
243 C | 239 C | 2.63980 | 1.39692
243 C | 240 C | 2.64319 | 1.39872
244 H | 197 C | 2.10194 | 1.11230
245 H | 204 C | 2.10056 | 1.11157
246 H | 204 C | 2.09965 | 1.11109
247 H | 201 C | 2.04805 | 1.08378
248 H | 202 C | 2.05273 | 1.08626
249 H | 199 C | 2.04496 | 1.08215
250 H | 203 C | 2.04279 | 1.08100
251 H | 200 C | 2.04586 | 1.08262
252 H | 212 C | 2.10157 | 1.11210
253 H | 212 C | 2.10215 | 1.11241
254 H | 220 C | 2.08950 | 1.10571
255 H | 220 C | 2.09718 | 1.10978
256 H | 228 C | 2.09334 | 1.10775
257 H | 228 C | 2.10157 | 1.11210
258 H | 230 C | 2.10252 | 1.11260
259 H | 230 C | 2.10106 | 1.11183
260 H | 240 C | 2.04721 | 1.08334
261 H | 243 C | 2.04511 | 1.08223
262 H | 239 C | 2.04493 | 1.08213
263 H | 237 C | 2.04553 | 1.08245
264 H | 234 C | 2.04589 | 1.08264
265 H | 233 C | 2.04680 | 1.08312
266 H | 227 C | 2.04530 | 1.08233
267 H | 223 C | 2.04533 | 1.08234
268 H | 219 C | 2.04519 | 1.08227
269 H | 215 C | 2.04545 | 1.08241
270 H | 211 C | 2.04479 | 1.08206
271 H | 207 C | 2.04693 | 1.08319
272 H | 208 C | 2.04395 | 1.08161
273 H | 216 C | 2.04385 | 1.08156
274 H | 224 C | 2.04599 | 1.08269
275 H | 229 C | 2.09013 | 1.10605
276 H | 221 C | 2.09893 | 1.11071
277 H | 213 C | 2.09915 | 1.11082
278 H | 205 C | 2.09526 | 1.10876
279 H | 197 C | 2.09790 | 1.11016
280 H | 209 C | 2.04433 | 1.08181
281 H | 210 C | 2.04666 | 1.08305
282 H | 217 C | 2.04710 | 1.08328
283 H | 218 C | 2.04585 | 1.08262
284 H | 226 C | 2.04566 | 1.08252
285 H | 225 C | 2.04180 | 1.08048
286 H | 235 C | 2.04451 | 1.08191
287 H | 236 C | 2.04549 | 1.08243
288 H | 242 C | 2.04689 | 1.08317
289 H | 241 C | 2.04451 | 1.08191
290 C | 231 C | 2.89807 | 1.53359
291 H | 290 C | 2.09816 | 1.11030
292 H | 290 C | 2.09930 | 1.11090
293 H | 231 C | 2.09587 | 1.10909
294 H | 290 C | 2.09999 | 1.11126
296 C | 295 C | 2.85164 | 1.50902
298 C | 296 C | 2.66251 | 1.40894
299 C | 296 C | 2.65351 | 1.40418
300 C | 297 C | 2.64047 | 1.39728
300 C | 299 C | 2.64192 | 1.39804
301 C | 297 C | 2.64064 | 1.39737
301 C | 298 C | 2.64640 | 1.40041
302 C | 295 C | 2.91517 | 1.54264
303 C | 302 C | 2.91086 | 1.54036
304 C | 303 C | 2.89677 | 1.53290
306 C | 304 C | 2.66132 | 1.40831
307 C | 304 C | 2.67115 | 1.41351
308 C | 305 C | 2.63829 | 1.39612
308 C | 307 C | 2.64981 | 1.40222
309 C | 305 C | 2.62631 | 1.38978
309 C | 306 C | 2.66918 | 1.41247
310 C | 303 C | 2.92350 | 1.54705
311 C | 310 C | 2.94412 | 1.55796
312 C | 311 C | 2.87731 | 1.52261
314 C | 312 C | 2.66435 | 1.40991
315 C | 312 C | 2.67063 | 1.41324
316 C | 313 C | 2.63842 | 1.39619
316 C | 315 C | 2.64216 | 1.39817
317 C | 313 C | 2.63992 | 1.39698
317 C | 314 C | 2.64403 | 1.39916
318 C | 311 C | 2.92671 | 1.54875
319 C | 318 C | 2.94527 | 1.55857
320 C | 319 C | 2.87819 | 1.52307
322 C | 320 C | 2.66106 | 1.40817
323 C | 320 C | 2.66496 | 1.41023
324 C | 321 C | 2.63862 | 1.39630
324 C | 323 C | 2.64201 | 1.39809
325 C | 321 C | 2.63784 | 1.39588
325 C | 322 C | 2.64057 | 1.39733
326 C | 319 C | 2.93568 | 1.55349
327 C | 326 C | 2.94271 | 1.55722
328 C | 327 C | 2.93503 | 1.55315
329 C | 328 C | 2.93042 | 1.55071
330 C | 327 C | 2.88255 | 1.52538
332 C | 330 C | 2.66029 | 1.40777
333 C | 330 C | 2.66509 | 1.41031
334 C | 331 C | 2.63855 | 1.39626
334 C | 333 C | 2.64300 | 1.39862
335 C | 331 C | 2.63866 | 1.39632
335 C | 332 C | 2.64380 | 1.39904
336 C | 329 C | 2.87431 | 1.52102
338 C | 336 C | 2.65806 | 1.40659
339 C | 336 C | 2.66409 | 1.40978
340 C | 337 C | 2.63876 | 1.39637
340 C | 339 C | 2.64074 | 1.39742
341 C | 337 C | 2.64008 | 1.39707
341 C | 338 C | 2.64260 | 1.39840
342 H | 295 C | 2.12167 | 1.12274
343 H | 302 C | 2.12683 | 1.12547
344 H | 302 C | 2.11480 | 1.11910
345 H | 299 C | 2.04459 | 1.08195
346 H | 300 C | 2.04523 | 1.08229
347 H | 297 C | 2.04558 | 1.08247
348 H | 301 C | 2.04590 | 1.08265
349 H | 298 C | 2.04629 | 1.08285
350 H | 310 C | 2.10022 | 1.11139
351 H | 310 C | 2.10879 | 1.11593
352 H | 318 C | 2.09233 | 1.10722
353 H | 318 C | 2.10051 | 1.11154
354 H | 326 C | 2.09335 | 1.10775
355 H | 326 C | 2.10230 | 1.11249
356 H | 328 C | 2.10203 | 1.11234
357 H | 328 C | 2.10072 | 1.11165
358 H | 338 C | 2.04621 | 1.08281
359 H | 341 C | 2.04484 | 1.08208
360 H | 337 C | 2.04528 | 1.08232
361 H | 335 C | 2.04531 | 1.08233
362 H | 332 C | 2.04518 | 1.08226
363 H | 331 C | 2.04600 | 1.08269
364 H | 325 C | 2.04470 | 1.08201
365 H | 321 C | 2.04530 | 1.08233
366 H | 317 C | 2.04586 | 1.08262
367 H | 313 C | 2.04574 | 1.08256
368 H | 309 C | 2.04208 | 1.08062
369 H | 305 C | 2.04633 | 1.08287
370 H | 306 C | 2.03438 | 1.07655
371 H | 314 C | 2.04418 | 1.08173
372 H | 322 C | 2.04605 | 1.08272
373 H | 327 C | 2.08959 | 1.10576
374 H | 319 C | 2.09882 | 1.11065
375 H | 311 C | 2.10283 | 1.11277
376 H | 303 C | 2.09861 | 1.11054
377 H | 295 C | 2.09311 | 1.10763
378 H | 307 C | 2.03383 | 1.07625
379 H | 308 C | 2.04659 | 1.08301
380 H | 315 C | 2.04653 | 1.08297
381 H | 316 C | 2.04616 | 1.08278
382 H | 324 C | 2.04545 | 1.08241
383 H | 323 C | 2.04266 | 1.08093
384 H | 333 C | 2.04430 | 1.08180
385 H | 334 C | 2.04578 | 1.08258
386 H | 340 C | 2.04562 | 1.08249
387 H | 339 C | 2.04481 | 1.08206
388 C | 329 C | 2.89854 | 1.53384
389 H | 388 C | 2.09794 | 1.11018
390 H | 388 C | 2.09942 | 1.11097
391 H | 329 C | 2.09608 | 1.10920
392 H | 388 C | 2.09994 | 1.11124
------------------------------------------------------------------------------
number of included internuclear distances: 412
==============================================================================



==============================================================================
                                internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 8 C | 120.09
2 C | 1 C | 48 H | 109.59
2 C | 1 C | 83 H | 104.93
8 C | 1 C | 48 H | 108.70
8 C | 1 C | 83 H | 106.71
48 H | 1 C | 83 H | 105.85
1 C | 2 C | 4 C | 120.99
1 C | 2 C | 5 C | 120.46
4 C | 2 C | 5 C | 118.38
6 C | 3 C | 7 C | 119.61
6 C | 3 C | 53 H | 120.18
7 C | 3 C | 53 H | 120.20
2 C | 4 C | 7 C | 120.58
2 C | 4 C | 55 H | 120.25
7 C | 4 C | 55 H | 119.16
2 C | 5 C | 6 C | 120.63
2 C | 5 C | 51 H | 120.44
6 C | 5 C | 51 H | 118.91
3 C | 6 C | 5 C | 120.39
3 C | 6 C | 52 H | 119.32
5 C | 6 C | 52 H | 120.29
3 C | 7 C | 4 C | 120.40
3 C | 7 C | 54 H | 119.36
4 C | 7 C | 54 H | 120.24
1 C | 8 C | 9 C | 118.58
1 C | 8 C | 49 H | 108.35
1 C | 8 C | 50 H | 105.33
9 C | 8 C | 49 H | 109.36
9 C | 8 C | 50 H | 107.25
49 H | 8 C | 50 H | 107.41
8 C | 9 C | 10 C | 109.94
8 C | 9 C | 16 C | 113.33
8 C | 9 C | 82 H | 104.26
10 C | 9 C | 16 C | 110.74
10 C | 9 C | 82 H | 107.42
16 C | 9 C | 82 H | 110.82
9 C | 10 C | 12 C | 120.50
9 C | 10 C | 13 C | 120.39
12 C | 10 C | 13 C | 119.09
14 C | 11 C | 15 C | 120.09
14 C | 11 C | 75 H | 119.83
15 C | 11 C | 75 H | 120.08
10 C | 12 C | 15 C | 120.22
10 C | 12 C | 76 H | 120.86
15 C | 12 C | 76 H | 118.91
10 C | 13 C | 14 C | 120.40
10 C | 13 C | 84 H | 120.68
14 C | 13 C | 84 H | 118.92
11 C | 14 C | 13 C | 120.14
11 C | 14 C | 85 H | 120.25
13 C | 14 C | 85 H | 119.61
11 C | 15 C | 12 C | 120.04
11 C | 15 C | 74 H | 119.97
12 C | 15 C | 74 H | 119.99
9 C | 16 C | 17 C | 116.28
9 C | 16 C | 56 H | 107.53
9 C | 16 C | 57 H | 110.17
17 C | 16 C | 56 H | 109.61
17 C | 16 C | 57 H | 107.69
56 H | 16 C | 57 H | 104.97
16 C | 17 C | 18 C | 114.08
16 C | 17 C | 24 C | 108.05
16 C | 17 C | 81 H | 105.07
18 C | 17 C | 24 C | 119.63
18 C | 17 C | 81 H | 101.30
24 C | 17 C | 81 H | 107.30
17 C | 18 C | 20 C | 127.06
17 C | 18 C | 21 C | 117.74
20 C | 18 C | 21 C | 115.18
22 C | 19 C | 23 C | 119.66
22 C | 19 C | 73 H | 119.76
23 C | 19 C | 73 H | 120.57
18 C | 20 C | 23 C | 121.13
18 C | 20 C | 77 H | 122.88
23 C | 20 C | 77 H | 115.99
18 C | 21 C | 22 C | 122.47
18 C | 21 C | 86 H | 121.24
22 C | 21 C | 86 H | 116.26
19 C | 22 C | 21 C | 120.82
19 C | 22 C | 87 H | 118.53
21 C | 22 C | 87 H | 120.64
19 C | 23 C | 20 C | 120.73
19 C | 23 C | 72 H | 117.64
20 C | 23 C | 72 H | 121.63
17 C | 24 C | 25 C | 122.92
17 C | 24 C | 58 H | 105.36
17 C | 24 C | 59 H | 107.63
25 C | 24 C | 58 H | 105.51
25 C | 24 C | 59 H | 108.01
58 H | 24 C | 59 H | 106.31
24 C | 25 C | 26 C | 116.86
24 C | 25 C | 32 C | 116.83
24 C | 25 C | 80 H | 109.36
26 C | 25 C | 32 C | 102.42
26 C | 25 C | 80 H | 108.66
32 C | 25 C | 80 H | 101.36
25 C | 26 C | 28 C | 120.12
25 C | 26 C | 29 C | 121.35
28 C | 26 C | 29 C | 117.94
30 C | 27 C | 31 C | 119.84
30 C | 27 C | 71 H | 120.07
31 C | 27 C | 71 H | 120.07
26 C | 28 C | 31 C | 120.90
26 C | 28 C | 78 H | 120.75
31 C | 28 C | 78 H | 118.29
26 C | 29 C | 30 C | 120.72
26 C | 29 C | 89 H | 120.35
30 C | 29 C | 89 H | 118.91
27 C | 30 C | 29 C | 120.47
27 C | 30 C | 88 H | 119.43
29 C | 30 C | 88 H | 120.09
27 C | 31 C | 28 C | 120.11
27 C | 31 C | 70 H | 119.38
28 C | 31 C | 70 H | 120.50
25 C | 32 C | 33 C | 118.57
25 C | 32 C | 60 H | 106.40
25 C | 32 C | 61 H | 110.00
33 C | 32 C | 60 H | 112.37
33 C | 32 C | 61 H | 102.85
60 H | 32 C | 61 H | 105.99
32 C | 33 C | 34 C | 113.46
32 C | 33 C | 36 C | 113.53
32 C | 33 C | 79 H | 106.18
34 C | 33 C | 36 C | 107.14
34 C | 33 C | 79 H | 107.67
36 C | 33 C | 79 H | 108.63
33 C | 34 C | 35 C | 114.85
33 C | 34 C | 62 H | 108.04
33 C | 34 C | 63 H | 110.70
35 C | 34 C | 62 H | 107.85
35 C | 34 C | 63 H | 108.15
62 H | 34 C | 63 H | 106.93
34 C | 35 C | 42 C | 109.89
34 C | 35 C | 94 C | 112.18
34 C | 35 C | 97 H | 107.81
42 C | 35 C | 94 C | 110.85
42 C | 35 C | 97 H | 109.85
94 C | 35 C | 97 H | 106.14
33 C | 36 C | 38 C | 119.51
33 C | 36 C | 39 C | 122.13
38 C | 36 C | 39 C | 118.28
40 C | 37 C | 41 C | 119.92
40 C | 37 C | 69 H | 120.25
41 C | 37 C | 69 H | 119.83
36 C | 38 C | 41 C | 121.05
36 C | 38 C | 68 H | 120.08
41 C | 38 C | 68 H | 118.87
36 C | 39 C | 40 C | 120.32
36 C | 39 C | 90 H | 121.19
40 C | 39 C | 90 H | 118.46
37 C | 40 C | 39 C | 120.25
37 C | 40 C | 91 H | 119.35
39 C | 40 C | 91 H | 120.40
37 C | 41 C | 38 C | 120.18
37 C | 41 C | 67 H | 119.87
38 C | 41 C | 67 H | 119.95
35 C | 42 C | 44 C | 119.40
35 C | 42 C | 45 C | 121.22
44 C | 42 C | 45 C | 119.35
46 C | 43 C | 47 C | 120.12
46 C | 43 C | 66 H | 119.99
47 C | 43 C | 66 H | 119.89
42 C | 44 C | 47 C | 120.29
42 C | 44 C | 64 H | 120.40
47 C | 44 C | 64 H | 119.30
42 C | 45 C | 46 C | 120.08
42 C | 45 C | 93 H | 120.77
46 C | 45 C | 93 H | 119.15
43 C | 46 C | 45 C | 120.07
43 C | 46 C | 92 H | 120.01
45 C | 46 C | 92 H | 119.92
43 C | 47 C | 44 C | 120.10
43 C | 47 C | 65 H | 120.18
44 C | 47 C | 65 H | 119.72
35 C | 94 C | 95 H | 111.85
35 C | 94 C | 96 H | 110.77
35 C | 94 C | 98 H | 109.66
95 H | 94 C | 96 H | 108.07
95 H | 94 C | 98 H | 108.31
96 H | 94 C | 98 H | 108.07
100 C | 99 C | 106 C | 113.16
100 C | 99 C | 146 H | 110.52
100 C | 99 C | 181 H | 108.44
106 C | 99 C | 146 H | 108.64
106 C | 99 C | 181 H | 108.82
146 H | 99 C | 181 H | 107.07
99 C | 100 C | 102 C | 120.50
99 C | 100 C | 103 C | 120.19
102 C | 100 C | 103 C | 119.31
104 C | 101 C | 105 C | 120.03
104 C | 101 C | 151 H | 119.95
105 C | 101 C | 151 H | 120.02
100 C | 102 C | 105 C | 120.20
100 C | 102 C | 153 H | 120.47
105 C | 102 C | 153 H | 119.33
100 C | 103 C | 104 C | 120.25
100 C | 103 C | 149 H | 120.48
104 C | 103 C | 149 H | 119.27
101 C | 104 C | 103 C | 120.11
101 C | 104 C | 150 H | 120.00
103 C | 104 C | 150 H | 119.89
101 C | 105 C | 102 C | 120.10
101 C | 105 C | 152 H | 119.96
102 C | 105 C | 152 H | 119.94
99 C | 106 C | 107 C | 113.76
99 C | 106 C | 147 H | 108.98
99 C | 106 C | 148 H | 108.09
107 C | 106 C | 147 H | 108.93
107 C | 106 C | 148 H | 109.76
147 H | 106 C | 148 H | 107.11
106 C | 107 C | 108 C | 111.30
106 C | 107 C | 114 C | 109.72
106 C | 107 C | 180 H | 107.07
108 C | 107 C | 114 C | 110.64
108 C | 107 C | 180 H | 110.05
114 C | 107 C | 180 H | 107.94
107 C | 108 C | 110 C | 120.33
107 C | 108 C | 111 C | 120.87
110 C | 108 C | 111 C | 118.80
112 C | 109 C | 113 C | 119.99
112 C | 109 C | 173 H | 119.89
113 C | 109 C | 173 H | 120.12
108 C | 110 C | 113 C | 120.39
108 C | 110 C | 174 H | 120.47
113 C | 110 C | 174 H | 119.14
108 C | 111 C | 112 C | 120.47
108 C | 111 C | 182 H | 120.74
112 C | 111 C | 182 H | 118.79
109 C | 112 C | 111 C | 120.15
109 C | 112 C | 183 H | 119.90
111 C | 112 C | 183 H | 119.95
109 C | 113 C | 110 C | 120.20
109 C | 113 C | 172 H | 119.79
110 C | 113 C | 172 H | 120.01
107 C | 114 C | 115 C | 113.01
107 C | 114 C | 154 H | 107.02
107 C | 114 C | 155 H | 111.59
115 C | 114 C | 154 H | 110.69
115 C | 114 C | 155 H | 109.28
154 H | 114 C | 155 H | 104.92
114 C | 115 C | 116 C | 109.98
114 C | 115 C | 122 C | 112.11
114 C | 115 C | 179 H | 109.41
116 C | 115 C | 122 C | 109.97
116 C | 115 C | 179 H | 106.29
122 C | 115 C | 179 H | 108.91
115 C | 116 C | 118 C | 121.69
115 C | 116 C | 119 C | 119.39
118 C | 116 C | 119 C | 118.91
120 C | 117 C | 121 C | 120.04
120 C | 117 C | 171 H | 119.89
121 C | 117 C | 171 H | 120.07
116 C | 118 C | 121 C | 120.22
116 C | 118 C | 175 H | 120.80
121 C | 118 C | 175 H | 118.97
116 C | 119 C | 120 C | 120.49
116 C | 119 C | 184 H | 120.54
120 C | 119 C | 184 H | 118.97
117 C | 120 C | 119 C | 120.12
117 C | 120 C | 185 H | 119.98
119 C | 120 C | 185 H | 119.90
117 C | 121 C | 118 C | 120.21
117 C | 121 C | 170 H | 119.82
118 C | 121 C | 170 H | 119.97
115 C | 122 C | 123 C | 116.98
115 C | 122 C | 156 H | 107.02
115 C | 122 C | 157 H | 108.58
123 C | 122 C | 156 H | 109.43
123 C | 122 C | 157 H | 108.52
156 H | 122 C | 157 H | 105.74
122 C | 123 C | 124 C | 112.10
122 C | 123 C | 130 C | 110.87
122 C | 123 C | 178 H | 110.05
124 C | 123 C | 130 C | 108.37
124 C | 123 C | 178 H | 108.49
130 C | 123 C | 178 H | 106.79
123 C | 124 C | 126 C | 119.54
123 C | 124 C | 127 C | 121.57
126 C | 124 C | 127 C | 118.86
128 C | 125 C | 129 C | 120.03
128 C | 125 C | 169 H | 119.95
129 C | 125 C | 169 H | 120.02
124 C | 126 C | 129 C | 120.45
124 C | 126 C | 176 H | 120.45
129 C | 126 C | 176 H | 119.08
124 C | 127 C | 128 C | 120.34
124 C | 127 C | 187 H | 121.06
128 C | 127 C | 187 H | 118.60
125 C | 128 C | 127 C | 120.17
125 C | 128 C | 186 H | 119.94
127 C | 128 C | 186 H | 119.89
125 C | 129 C | 126 C | 120.14
125 C | 129 C | 168 H | 119.94
126 C | 129 C | 168 H | 119.92
123 C | 130 C | 131 C | 114.08
123 C | 130 C | 158 H | 107.24
123 C | 130 C | 159 H | 109.38
131 C | 130 C | 158 H | 111.83
131 C | 130 C | 159 H | 107.19
158 H | 130 C | 159 H | 106.89
130 C | 131 C | 132 C | 112.48
130 C | 131 C | 134 C | 110.92
130 C | 131 C | 177 H | 109.31
132 C | 131 C | 134 C | 109.79
132 C | 131 C | 177 H | 106.14
134 C | 131 C | 177 H | 107.99
131 C | 132 C | 133 C | 113.63
131 C | 132 C | 160 H | 108.30
131 C | 132 C | 161 H | 109.66
133 C | 132 C | 160 H | 108.02
133 C | 132 C | 161 H | 109.57
160 H | 132 C | 161 H | 107.46
132 C | 133 C | 140 C | 111.21
132 C | 133 C | 192 C | 110.77
132 C | 133 C | 195 H | 108.61
140 C | 133 C | 192 C | 110.67
140 C | 133 C | 195 H | 109.54
192 C | 133 C | 195 H | 105.88
131 C | 134 C | 136 C | 119.86
131 C | 134 C | 137 C | 121.23
136 C | 134 C | 137 C | 118.90
138 C | 135 C | 139 C | 120.03
138 C | 135 C | 167 H | 120.00
139 C | 135 C | 167 H | 119.97
134 C | 136 C | 139 C | 120.41
134 C | 136 C | 166 H | 120.48
139 C | 136 C | 166 H | 119.11
134 C | 137 C | 138 C | 120.36
134 C | 137 C | 188 H | 120.70
138 C | 137 C | 188 H | 118.94
135 C | 138 C | 137 C | 120.14
135 C | 138 C | 189 H | 119.86
137 C | 138 C | 189 H | 120.00
135 C | 139 C | 136 C | 120.16
135 C | 139 C | 165 H | 119.90
136 C | 139 C | 165 H | 119.94
133 C | 140 C | 142 C | 119.93
133 C | 140 C | 143 C | 121.05
142 C | 140 C | 143 C | 119.01
144 C | 141 C | 145 C | 120.03
144 C | 141 C | 164 H | 119.97
145 C | 141 C | 164 H | 120.00
140 C | 142 C | 145 C | 120.35
140 C | 142 C | 162 H | 120.46
145 C | 142 C | 162 H | 119.19
140 C | 143 C | 144 C | 120.32
140 C | 143 C | 191 H | 120.64
144 C | 143 C | 191 H | 119.04
141 C | 144 C | 143 C | 120.15
141 C | 144 C | 190 H | 119.93
143 C | 144 C | 190 H | 119.92
141 C | 145 C | 142 C | 120.14
141 C | 145 C | 163 H | 119.89
142 C | 145 C | 163 H | 119.96
133 C | 192 C | 193 H | 111.42
133 C | 192 C | 194 H | 110.03
133 C | 192 C | 196 H | 109.96
193 H | 192 C | 194 H | 108.31
193 H | 192 C | 196 H | 108.80
194 H | 192 C | 196 H | 108.24
198 C | 197 C | 204 C | 113.56
198 C | 197 C | 244 H | 110.68
198 C | 197 C | 279 H | 108.03
204 C | 197 C | 244 H | 108.82
204 C | 197 C | 279 H | 108.35
244 H | 197 C | 279 H | 107.18
197 C | 198 C | 200 C | 120.51
197 C | 198 C | 201 C | 120.31
200 C | 198 C | 201 C | 119.17
202 C | 199 C | 203 C | 119.98
202 C | 199 C | 249 H | 120.09
203 C | 199 C | 249 H | 119.93
198 C | 200 C | 203 C | 120.31
198 C | 200 C | 251 H | 120.49
203 C | 200 C | 251 H | 119.21
198 C | 201 C | 202 C | 120.23
198 C | 201 C | 247 H | 120.39
202 C | 201 C | 247 H | 119.38
199 C | 202 C | 201 C | 120.31
199 C | 202 C | 248 H | 119.75
201 C | 202 C | 248 H | 119.93
199 C | 203 C | 200 C | 120.01
199 C | 203 C | 250 H | 119.95
200 C | 203 C | 250 H | 120.04
197 C | 204 C | 205 C | 114.09
197 C | 204 C | 245 H | 108.78
197 C | 204 C | 246 H | 108.21
205 C | 204 C | 245 H | 108.93
205 C | 204 C | 246 H | 109.59
245 H | 204 C | 246 H | 106.99
204 C | 205 C | 206 C | 111.66
204 C | 205 C | 212 C | 109.69
204 C | 205 C | 278 H | 107.30
206 C | 205 C | 212 C | 110.16
206 C | 205 C | 278 H | 110.19
212 C | 205 C | 278 H | 107.72
205 C | 206 C | 208 C | 120.14
205 C | 206 C | 209 C | 121.00
208 C | 206 C | 209 C | 118.85
210 C | 207 C | 211 C | 120.02
210 C | 207 C | 271 H | 119.93
211 C | 207 C | 271 H | 120.05
206 C | 208 C | 211 C | 120.35
206 C | 208 C | 272 H | 120.41
211 C | 208 C | 272 H | 119.24
206 C | 209 C | 210 C | 120.45
206 C | 209 C | 280 H | 120.77
210 C | 209 C | 280 H | 118.78
207 C | 210 C | 209 C | 120.11
207 C | 210 C | 281 H | 119.92
209 C | 210 C | 281 H | 119.98
207 C | 211 C | 208 C | 120.22
207 C | 211 C | 270 H | 119.82
208 C | 211 C | 270 H | 119.96
205 C | 212 C | 213 C | 112.83
205 C | 212 C | 252 H | 107.49
205 C | 212 C | 253 H | 111.13
213 C | 212 C | 252 H | 110.68
213 C | 212 C | 253 H | 109.55
252 H | 212 C | 253 H | 104.84
212 C | 213 C | 214 C | 110.20
212 C | 213 C | 220 C | 112.02
212 C | 213 C | 277 H | 109.59
214 C | 213 C | 220 C | 110.27
214 C | 213 C | 277 H | 106.29
220 C | 213 C | 277 H | 108.29
213 C | 214 C | 216 C | 121.58
213 C | 214 C | 217 C | 119.47
216 C | 214 C | 217 C | 118.95
218 C | 215 C | 219 C | 120.03
218 C | 215 C | 269 H | 119.90
219 C | 215 C | 269 H | 120.07
214 C | 216 C | 219 C | 120.22
214 C | 216 C | 273 H | 120.72
219 C | 216 C | 273 H | 119.05
214 C | 217 C | 218 C | 120.48
214 C | 217 C | 282 H | 120.53
218 C | 217 C | 282 H | 118.98
215 C | 218 C | 217 C | 120.11
215 C | 218 C | 283 H | 120.00
217 C | 218 C | 283 H | 119.89
215 C | 219 C | 216 C | 120.20
215 C | 219 C | 268 H | 119.83
216 C | 219 C | 268 H | 119.97
213 C | 220 C | 221 C | 116.33
213 C | 220 C | 254 H | 107.23
213 C | 220 C | 255 H | 108.62
221 C | 220 C | 254 H | 109.75
221 C | 220 C | 255 H | 108.51
254 H | 220 C | 255 H | 105.90
220 C | 221 C | 222 C | 112.15
220 C | 221 C | 228 C | 110.73
220 C | 221 C | 276 H | 110.02
222 C | 221 C | 228 C | 108.58
222 C | 221 C | 276 H | 108.23
228 C | 221 C | 276 H | 106.96
221 C | 222 C | 224 C | 119.59
221 C | 222 C | 225 C | 121.55
224 C | 222 C | 225 C | 118.83
226 C | 223 C | 227 C | 120.02
226 C | 223 C | 267 H | 119.95
227 C | 223 C | 267 H | 120.03
222 C | 224 C | 227 C | 120.45
222 C | 224 C | 274 H | 120.50
227 C | 224 C | 274 H | 119.03
222 C | 225 C | 226 C | 120.36
222 C | 225 C | 285 H | 121.04
226 C | 225 C | 285 H | 118.61
223 C | 226 C | 225 C | 120.18
223 C | 226 C | 284 H | 119.92
225 C | 226 C | 284 H | 119.90
223 C | 227 C | 224 C | 120.14
223 C | 227 C | 266 H | 119.92
224 C | 227 C | 266 H | 119.94
221 C | 228 C | 229 C | 114.11
221 C | 228 C | 256 H | 107.39
221 C | 228 C | 257 H | 109.21
229 C | 228 C | 256 H | 111.67
229 C | 228 C | 257 H | 107.27
256 H | 228 C | 257 H | 106.94
228 C | 229 C | 230 C | 112.37
228 C | 229 C | 232 C | 110.91
228 C | 229 C | 275 H | 109.43
230 C | 229 C | 232 C | 109.44
230 C | 229 C | 275 H | 106.24
232 C | 229 C | 275 H | 108.27
229 C | 230 C | 231 C | 114.12
229 C | 230 C | 258 H | 108.24
229 C | 230 C | 259 H | 109.51
231 C | 230 C | 258 H | 108.08
231 C | 230 C | 259 H | 109.34
258 H | 230 C | 259 H | 107.33
230 C | 231 C | 238 C | 111.73
230 C | 231 C | 290 C | 110.55
230 C | 231 C | 293 H | 108.72
238 C | 231 C | 290 C | 110.32
238 C | 231 C | 293 H | 109.55
290 C | 231 C | 293 H | 105.78
229 C | 232 C | 234 C | 119.96
229 C | 232 C | 235 C | 121.18
234 C | 232 C | 235 C | 118.85
236 C | 233 C | 237 C | 120.01
236 C | 233 C | 265 H | 119.98
237 C | 233 C | 265 H | 120.01
232 C | 234 C | 237 C | 120.42
232 C | 234 C | 264 H | 120.45
237 C | 234 C | 264 H | 119.12
232 C | 235 C | 236 C | 120.39
232 C | 235 C | 286 H | 120.69
236 C | 235 C | 286 H | 118.92
233 C | 236 C | 235 C | 120.15
233 C | 236 C | 287 H | 119.87
235 C | 236 C | 287 H | 119.98
233 C | 237 C | 234 C | 120.18
233 C | 237 C | 263 H | 119.85
234 C | 237 C | 263 H | 119.98
231 C | 238 C | 240 C | 119.94
231 C | 238 C | 241 C | 121.06
240 C | 238 C | 241 C | 119.00
242 C | 239 C | 243 C | 120.03
242 C | 239 C | 262 H | 120.00
243 C | 239 C | 262 H | 119.97
238 C | 240 C | 243 C | 120.33
238 C | 240 C | 260 H | 120.47
243 C | 240 C | 260 H | 119.19
238 C | 241 C | 242 C | 120.34
238 C | 241 C | 289 H | 120.63
242 C | 241 C | 289 H | 119.03
239 C | 242 C | 241 C | 120.13
239 C | 242 C | 288 H | 119.89
241 C | 242 C | 288 H | 119.98
239 C | 243 C | 240 C | 120.17
239 C | 243 C | 261 H | 119.85
240 C | 243 C | 261 H | 119.97
231 C | 290 C | 291 H | 111.43
231 C | 290 C | 292 H | 110.02
231 C | 290 C | 294 H | 109.89
291 H | 290 C | 292 H | 108.47
291 H | 290 C | 294 H | 108.82
292 H | 290 C | 294 H | 108.14
296 C | 295 C | 302 C | 113.32
296 C | 295 C | 342 H | 110.79
296 C | 295 C | 377 H | 108.10
302 C | 295 C | 342 H | 107.72
302 C | 295 C | 377 H | 109.34
342 H | 295 C | 377 H | 107.40
295 C | 296 C | 298 C | 120.22
295 C | 296 C | 299 C | 120.54
298 C | 296 C | 299 C | 119.22
300 C | 297 C | 301 C | 120.03
300 C | 297 C | 347 H | 119.97
301 C | 297 C | 347 H | 120.00
296 C | 298 C | 301 C | 120.22
296 C | 298 C | 349 H | 120.62
301 C | 298 C | 349 H | 119.15
296 C | 299 C | 300 C | 120.31
296 C | 299 C | 345 H | 120.29
300 C | 299 C | 345 H | 119.40
297 C | 300 C | 299 C | 120.18
297 C | 300 C | 346 H | 119.94
299 C | 300 C | 346 H | 119.88
297 C | 301 C | 298 C | 120.04
297 C | 301 C | 348 H | 119.93
298 C | 301 C | 348 H | 120.03
295 C | 302 C | 303 C | 113.91
295 C | 302 C | 343 H | 108.02
295 C | 302 C | 344 H | 107.42
303 C | 302 C | 343 H | 109.41
303 C | 302 C | 344 H | 110.61
343 H | 302 C | 344 H | 107.22
302 C | 303 C | 304 C | 111.43
302 C | 303 C | 310 C | 109.87
302 C | 303 C | 376 H | 107.68
304 C | 303 C | 310 C | 109.97
304 C | 303 C | 376 H | 110.27
310 C | 303 C | 376 H | 107.52
303 C | 304 C | 306 C | 120.33
303 C | 304 C | 307 C | 120.43
306 C | 304 C | 307 C | 119.23
308 C | 305 C | 309 C | 120.20
308 C | 305 C | 369 H | 119.74
309 C | 305 C | 369 H | 120.06
304 C | 306 C | 309 C | 119.83
304 C | 306 C | 370 H | 120.88
309 C | 306 C | 370 H | 119.28
304 C | 307 C | 308 C | 120.15
304 C | 307 C | 378 H | 120.96
308 C | 307 C | 378 H | 118.89
305 C | 308 C | 307 C | 120.24
305 C | 308 C | 379 H | 120.10
307 C | 308 C | 379 H | 119.67
305 C | 309 C | 306 C | 120.35
305 C | 309 C | 368 H | 120.39
306 C | 309 C | 368 H | 119.26
303 C | 310 C | 311 C | 113.22
303 C | 310 C | 350 H | 107.19
303 C | 310 C | 351 H | 111.40
311 C | 310 C | 350 H | 110.74
311 C | 310 C | 351 H | 109.31
350 H | 310 C | 351 H | 104.63
310 C | 311 C | 312 C | 109.85
310 C | 311 C | 318 C | 112.17
310 C | 311 C | 375 H | 109.64
312 C | 311 C | 318 C | 109.98
312 C | 311 C | 375 H | 106.86
318 C | 311 C | 375 H | 108.19
311 C | 312 C | 314 C | 121.62
311 C | 312 C | 315 C | 119.77
314 C | 312 C | 315 C | 118.61
316 C | 313 C | 317 C | 120.02
316 C | 313 C | 367 H | 119.95
317 C | 313 C | 367 H | 120.04
312 C | 314 C | 317 C | 120.52
312 C | 314 C | 371 H | 120.46
317 C | 314 C | 371 H | 119.02
312 C | 315 C | 316 C | 120.52
312 C | 315 C | 380 H | 120.48
316 C | 315 C | 380 H | 119.00
313 C | 316 C | 315 C | 120.16
313 C | 316 C | 381 H | 119.92
315 C | 316 C | 381 H | 119.92
313 C | 317 C | 314 C | 120.17
313 C | 317 C | 366 H | 119.84
314 C | 317 C | 366 H | 119.99
311 C | 318 C | 319 C | 117.09
311 C | 318 C | 352 H | 106.89
311 C | 318 C | 353 H | 108.58
319 C | 318 C | 352 H | 109.14
319 C | 318 C | 353 H | 108.60
352 H | 318 C | 353 H | 105.99
318 C | 319 C | 320 C | 112.56
318 C | 319 C | 326 C | 110.91
318 C | 319 C | 374 H | 109.78
320 C | 319 C | 326 C | 108.07
320 C | 319 C | 374 H | 108.23
326 C | 319 C | 374 H | 107.09
319 C | 320 C | 322 C | 119.59
319 C | 320 C | 323 C | 121.48
322 C | 320 C | 323 C | 118.88
324 C | 321 C | 325 C | 120.02
324 C | 321 C | 365 H | 119.99
325 C | 321 C | 365 H | 119.98
320 C | 322 C | 325 C | 120.45
320 C | 322 C | 372 H | 120.51
325 C | 322 C | 372 H | 119.02
320 C | 323 C | 324 C | 120.31
320 C | 323 C | 383 H | 120.91
324 C | 323 C | 383 H | 118.78
321 C | 324 C | 323 C | 120.18
321 C | 324 C | 382 H | 119.89
323 C | 324 C | 382 H | 119.93
321 C | 325 C | 322 C | 120.14
321 C | 325 C | 364 H | 119.91
322 C | 325 C | 364 H | 119.95
319 C | 326 C | 327 C | 114.25
319 C | 326 C | 354 H | 107.39
319 C | 326 C | 355 H | 109.29
327 C | 326 C | 354 H | 111.65
327 C | 326 C | 355 H | 107.07
354 H | 326 C | 355 H | 106.94
326 C | 327 C | 328 C | 112.27
326 C | 327 C | 330 C | 110.79
326 C | 327 C | 373 H | 109.33
328 C | 327 C | 330 C | 109.56
328 C | 327 C | 373 H | 106.57
330 C | 327 C | 373 H | 108.15
327 C | 328 C | 329 C | 113.95
327 C | 328 C | 356 H | 108.37
327 C | 328 C | 357 H | 109.56
329 C | 328 C | 356 H | 107.98
329 C | 328 C | 357 H | 109.46
356 H | 328 C | 357 H | 107.29
328 C | 329 C | 336 C | 111.08
328 C | 329 C | 388 C | 110.69
328 C | 329 C | 391 H | 108.85
336 C | 329 C | 388 C | 110.53
336 C | 329 C | 391 H | 109.68
388 C | 329 C | 391 H | 105.86
327 C | 330 C | 332 C | 119.90
327 C | 330 C | 333 C | 121.17
332 C | 330 C | 333 C | 118.93
334 C | 331 C | 335 C | 120.02
334 C | 331 C | 363 H | 119.98
335 C | 331 C | 363 H | 120.00
330 C | 332 C | 335 C | 120.37
330 C | 332 C | 362 H | 120.50
335 C | 332 C | 362 H | 119.14
330 C | 333 C | 334 C | 120.36
330 C | 333 C | 384 H | 120.70
334 C | 333 C | 384 H | 118.94
331 C | 334 C | 333 C | 120.15
331 C | 334 C | 385 H | 119.88
333 C | 334 C | 385 H | 119.97
331 C | 335 C | 332 C | 120.18
331 C | 335 C | 361 H | 119.88
332 C | 335 C | 361 H | 119.93
329 C | 336 C | 338 C | 119.98
329 C | 336 C | 339 C | 120.97
338 C | 336 C | 339 C | 119.04
340 C | 337 C | 341 C | 120.04
340 C | 337 C | 360 H | 119.95
341 C | 337 C | 360 H | 120.02
336 C | 338 C | 341 C | 120.32
336 C | 338 C | 358 H | 120.45
341 C | 338 C | 358 H | 119.23
336 C | 339 C | 340 C | 120.33
336 C | 339 C | 387 H | 120.66
340 C | 339 C | 387 H | 119.01
337 C | 340 C | 339 C | 120.13
337 C | 340 C | 386 H | 119.97
339 C | 340 C | 386 H | 119.90
337 C | 341 C | 338 C | 120.15
337 C | 341 C | 359 H | 119.91
338 C | 341 C | 359 H | 119.95
329 C | 388 C | 389 H | 111.46
329 C | 388 C | 390 H | 110.00
329 C | 388 C | 392 H | 109.94
389 H | 388 C | 390 H | 108.40
389 H | 388 C | 392 H | 108.81
390 H | 388 C | 392 H | 108.15
------------------------------------------------------------------------------
number of included internuclear angles: 720
==============================================================================



 library name resolved from: environment
library file name is: <
/cvmfs/soft.computecanada.ca/easybuild/software/2017/avx2/MPI/intel2016.4/openm
pi2.1/nwchem/6.6.revision27746/data/libraries/>



Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 3-21G on all atoms


  smearing value not found; defaulting to 1d-3 Hartree.


NWChem Geometry Optimization
----------------------------




4_mers


maximum gradient threshold (gmax) = 0.004500
rms gradient threshold (grms) = 0.003000
maximum cartesian step threshold (xmax) = 0.018000
rms cartesian step threshold (xrms) = 0.012000
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 500
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =


         -------------------
Energy Minimization
-------------------


Using diagonal initial Hessian

         --------
Step 0
--------


Geometry "geometry" -> "geometry"
---------------------------------

Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)

No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -5.37847220 4.12739263 3.20050771
2 C 6.0000 -3.94377268 3.63982534 3.01883427
3 C 6.0000 -1.24258569 2.83371098 2.80246996
4 C 6.0000 -3.48744107 2.47170181 3.66179882
5 C 6.0000 -3.01228931 4.40952657 2.28161101
6 C 6.0000 -1.67716027 4.00386740 2.17593607
7 C 6.0000 -2.14833148 2.07144088 3.54803431
8 C 6.0000 -6.58477355 3.21089156 2.76894738
9 C 6.0000 -6.81676770 2.94683678 1.24123329
10 C 6.0000 -6.78391300 4.25761145 0.47903191
11 C 6.0000 -6.72101938 6.68956784 -0.92008892
12 C 6.0000 -5.71032913 4.55661777 -0.38444558
13 C 6.0000 -7.81091166 5.20157058 0.64412363
14 C 6.0000 -7.78275996 6.40538647 -0.05964397
15 C 6.0000 -5.68102625 5.77065784 -1.07629980
16 C 6.0000 -8.17437858 2.14298097 0.93299038
17 C 6.0000 -8.33272731 1.56994876 -0.53704523
18 C 6.0000 -9.87789887 1.67838008 -1.14517252
19 C 6.0000 -12.50090496 2.10562970 -2.32468735
20 C 6.0000 -11.02858736 0.93152561 -0.72204833
21 C 6.0000 -10.12085307 2.63735145 -2.18569978
22 C 6.0000 -11.41771739 2.84407596 -2.75181913
23 C 6.0000 -12.33527993 1.15960200 -1.32051829
24 C 6.0000 -7.53666347 0.15630112 -0.61461926
25 C 6.0000 -5.97757348 -0.02125019 -0.11625775
26 C 6.0000 -4.89300090 0.70196323 -0.94550585
27 C 6.0000 -2.71579650 1.76372174 -2.41521556
28 C 6.0000 -3.81106845 1.35420392 -0.29166886
29 C 6.0000 -4.83910794 0.57892202 -2.34750278
30 C 6.0000 -3.76238474 1.11507844 -3.07444986
31 C 6.0000 -2.73605622 1.87824073 -1.02547602
32 C 6.0000 -5.41448763 -1.50504619 -0.03717526
33 C 6.0000 -5.83047809 -2.40032987 1.17877881
34 C 6.0000 -5.44550499 -3.91535250 1.00163282
35 C 6.0000 -6.12076312 -4.62129558 -0.19559660
36 C 6.0000 -5.23248365 -1.93374639 2.51891713
37 C 6.0000 -4.21932588 -1.19673918 5.05172289
38 C 6.0000 -6.07982512 -1.42468256 3.51338607
39 C 6.0000 -3.84658655 -2.06795350 2.81734612
40 C 6.0000 -3.35560419 -1.70630411 4.08182376
41 C 6.0000 -5.57975519 -1.05229214 4.76692080
42 C 6.0000 -7.62149653 -4.43477164 -0.12397926
43 C 6.0000 -10.38634414 -3.99073360 0.01889727
44 C 6.0000 -8.26616431 -3.65737690 -1.09813335
45 C 6.0000 -8.37746478 -4.99086664 0.92764619
46 C 6.0000 -9.75605896 -4.77086572 0.99162449
47 C 6.0000 -9.64187621 -3.43319923 -1.02283645
48 H 1.0000 -5.49742203 5.12237570 2.72024300
49 H 1.0000 -6.49403003 2.23920951 3.30136021
50 H 1.0000 -7.49224630 3.71854232 3.15665604
51 H 1.0000 -3.31764798 5.33326115 1.80713192
52 H 1.0000 -0.96553704 4.60191140 1.61278663
53 H 1.0000 -0.20698723 2.52537673 2.72258124
54 H 1.0000 -1.80193339 1.17491626 4.04965295
55 H 1.0000 -4.16426598 1.88208067 4.26495664
56 H 1.0000 -9.02216389 2.81927354 1.16203076
57 H 1.0000 -8.28572328 1.29348711 1.64040330
58 H 1.0000 -8.12848814 -0.54871363 0.00546579
59 H 1.0000 -7.60721722 -0.21236057 -1.65892618
60 H 1.0000 -5.64719001 -1.97883187 -1.00685786
61 H 1.0000 -4.29842258 -1.48736766 0.03725178
62 H 1.0000 -5.74159584 -4.45735625 1.92894943
63 H 1.0000 -4.34351589 -4.03147913 0.89606593
64 H 1.0000 -7.69960674 -3.20938650 -1.90479255
65 H 1.0000 -10.12720507 -2.82197841 -1.77138376
66 H 1.0000 -11.45192860 -3.81440774 0.07427497
67 H 1.0000 -6.24747492 -0.66126536 5.51854188
68 H 1.0000 -7.13891621 -1.31938199 3.32141831
69 H 1.0000 -3.84110911 -0.92180696 6.02921008
70 H 1.0000 -1.90435543 2.35780239 -0.51829502
71 H 1.0000 -1.87699808 2.15653565 -2.98108726
72 H 1.0000 -13.21155012 0.59988342 -1.00591291
73 H 1.0000 -13.49402542 2.28349464 -2.76921512
74 H 1.0000 -4.85141175 5.99929215 -1.73349876
75 H 1.0000 -6.70256523 7.62619639 -1.46067211
76 H 1.0000 -4.89183969 3.86208906 -0.51266565
77 H 1.0000 -10.98902417 0.18837239 0.05361426
78 H 1.0000 -3.77480781 1.41850976 0.78822121
79 H 1.0000 -6.93402701 -2.33938155 1.24357914
80 H 1.0000 -5.89076172 0.30104270 0.93725445
81 H 1.0000 -7.79689070 2.28303145 -1.18123586
82 H 1.0000 -5.94701945 2.36934095 0.93398980
83 H 1.0000 -5.48529047 4.30306834 4.29409498
84 H 1.0000 -8.63673432 5.00676145 1.31382663
85 H 1.0000 -8.58626991 7.11679145 0.06695854
86 H 1.0000 -9.33556271 3.25801104 -2.56248664
87 H 1.0000 -11.57163061 3.59282384 -3.53364676
88 H 1.0000 -3.72742254 1.00771368 -4.14962847
89 H 1.0000 -5.61284045 0.04700455 -2.87794425
90 H 1.0000 -3.15481696 -2.47542759 2.09316207
91 H 1.0000 -2.30308474 -1.82586180 4.31682866
92 H 1.0000 -10.33409680 -5.19965504 1.79958708
93 H 1.0000 -7.90231739 -5.58705634 1.69637503
94 C 6.0000 -5.75723665 -6.11530289 -0.26986754
95 H 1.0000 -6.08545830 -6.66628639 0.63722867
96 H 1.0000 -4.65968663 -6.24887935 -0.37575480
97 H 1.0000 -5.72822269 -4.16194171 -1.12561158
98 H 1.0000 -6.24766222 -6.57594378 -1.15483139
99 C 6.0000 0.35217079 -10.33024900 4.04461944
100 C 6.0000 1.66106713 -10.17266017 3.30811331
101 C 6.0000 4.10637166 -9.86736442 1.96468931
102 C 6.0000 2.46903344 -11.29227716 3.04098630
103 C 6.0000 2.09117227 -8.89945560 2.89559906
104 C 6.0000 3.30844060 -8.75042681 2.22536263
105 C 6.0000 3.68692330 -11.13707789 2.37164019
106 C 6.0000 -0.66000618 -11.21866392 3.29780699
107 C 6.0000 -1.05487862 -10.67714179 1.90365533
108 C 6.0000 -1.64894322 -9.27043790 2.00147728
109 C 6.0000 -2.72090828 -6.67492676 2.19670536
110 C 6.0000 -1.03490521 -8.19252510 1.33857874
111 C 6.0000 -2.81379713 -9.02695580 2.76216765
112 C 6.0000 -3.34214363 -7.73604450 2.85606600
113 C 6.0000 -1.57059432 -6.90214109 1.43707456
114 C 6.0000 -2.05647204 -11.64676705 1.23129481
115 C 6.0000 -2.32464786 -11.30488332 -0.26111846
116 C 6.0000 -3.82365769 -11.32379173 -0.53873864
117 C 6.0000 -6.58843635 -11.29732032 -1.05149618
118 C 6.0000 -4.56672732 -12.52200745 -0.51321454
119 C 6.0000 -4.49031137 -10.11456584 -0.81972222
120 C 6.0000 -5.86474450 -10.10406942 -1.06758051
121 C 6.0000 -5.94056188 -12.50457613 -0.77798068
122 C 6.0000 -1.59527588 -12.27918996 -1.22349831
123 C 6.0000 -0.03901285 -12.21501094 -1.24854964
124 C 6.0000 0.47112851 -10.86320204 -1.73056761
125 C 6.0000 1.49038392 -8.39674650 -2.61612890
126 C 6.0000 1.47614097 -10.20057228 -1.00133753
127 C 6.0000 -0.00899153 -10.27358665 -2.91923608
128 C 6.0000 0.49204002 -9.04168283 -3.34844618
129 C 6.0000 1.98595969 -8.97841360 -1.44760030
130 C 6.0000 0.54508041 -13.31647748 -2.17367677
131 C 6.0000 0.41086389 -14.76160945 -1.60499281
132 C 6.0000 0.85344668 -15.84467289 -2.62548353
133 C 6.0000 -0.05803745 -15.92820730 -3.87799542
134 C 6.0000 1.20620201 -14.91417483 -0.31249744
135 C 6.0000 2.64561342 -15.21471219 2.08531308
136 C 6.0000 0.53861188 -15.21406188 0.89015901
137 C 6.0000 2.60817552 -14.76591741 -0.29497433
138 C 6.0000 3.32033258 -14.91702769 0.89989862
139 C 6.0000 1.25710467 -15.36220037 2.08083491
140 C 6.0000 -1.50466059 -16.19887617 -3.48941897
141 C 6.0000 -4.17694930 -16.65922448 -2.74914829
142 C 6.0000 -2.49588026 -15.23685393 -3.75866412
143 C 6.0000 -1.87137594 -17.39505338 -2.84013729
144 C 6.0000 -3.20214166 -17.62154457 -2.47697872
145 C 6.0000 -3.82403209 -15.46770083 -3.38694000
146 H 1.0000 -0.11372162 -9.33781665 4.22791816
147 H 1.0000 -0.22976304 -12.23698506 3.18057677
148 H 1.0000 -1.56630687 -11.31786489 3.93273908
149 H 1.0000 1.48503074 -8.02413885 3.09331034
150 H 1.0000 3.63363309 -7.76772135 1.90998487
151 H 1.0000 5.05033029 -9.74852470 1.44881743
152 H 1.0000 4.30700163 -12.00123363 2.17110938
153 H 1.0000 2.15904906 -12.28062659 3.35559422
154 H 1.0000 -2.99833124 -11.60147456 1.81997441
155 H 1.0000 -1.71937724 -12.70395664 1.31121599
156 H 1.0000 -1.91679565 -13.30155583 -0.95374375
157 H 1.0000 -1.97170384 -12.10716198 -2.25316585
158 H 1.0000 0.05001376 -13.21402451 -3.15892275
159 H 1.0000 1.62877519 -13.12626174 -2.33520749
160 H 1.0000 0.83084670 -16.83412921 -2.11673482
161 H 1.0000 1.90266541 -15.65540137 -2.94047267
162 H 1.0000 -2.23861815 -14.30558861 -4.24731844
163 H 1.0000 -4.58042142 -14.72125519 -3.59233257
164 H 1.0000 -5.20598391 -16.83632235 -2.46400115
165 H 1.0000 0.73620796 -15.59397058 3.00087754
166 H 1.0000 -0.53719221 -15.33320923 0.90599825
167 H 1.0000 3.19920940 -15.33330034 3.00825679
168 H 1.0000 2.76986735 -8.48422777 -0.88878560
169 H 1.0000 1.88454118 -7.44875794 -2.95831831
170 H 1.0000 -6.50469541 -13.42819475 -0.76917532
171 H 1.0000 -7.65252637 -11.28557780 -1.24939294
172 H 1.0000 -1.09160395 -6.07671426 0.92656374
173 H 1.0000 -3.13045169 -5.67644738 2.27657450
174 H 1.0000 -0.14221529 -8.34864726 0.74737362
175 H 1.0000 -4.08631201 -13.46718236 -0.29977200
176 H 1.0000 1.88128532 -10.64200841 -0.10005516
177 H 1.0000 -0.65128993 -14.96831215 -1.37871184
178 H 1.0000 0.36604623 -12.40198381 -0.23194877
179 H 1.0000 -1.98205890 -10.26882837 -0.46988840
180 H 1.0000 -0.13256573 -10.65836881 1.28864455
181 H 1.0000 0.56026907 -10.78136343 5.03827455
182 H 1.0000 -3.30985214 -9.83200332 3.28616286
183 H 1.0000 -4.23356402 -7.55802452 3.44507705
184 H 1.0000 -3.94738138 -9.17724724 -0.83449457
185 H 1.0000 -6.36887748 -9.16866390 -1.27268107
186 H 1.0000 0.10977262 -8.59002658 -4.25493061
187 H 1.0000 -0.77195272 -10.75687522 -3.51261341
188 H 1.0000 3.15097676 -14.53799702 -1.20291382
189 H 1.0000 4.39704854 -14.80498945 0.90616534
190 H 1.0000 -3.47721094 -18.54387691 -1.98151104
191 H 1.0000 -1.12982478 -18.15021416 -2.61554939
192 C 6.0000 0.45082527 -16.99964881 -4.85057955
193 H 1.0000 0.45762677 -18.00478211 -4.37913958
194 H 1.0000 1.48580407 -16.75895866 -5.17422369
195 H 1.0000 0.00494834 -14.96637150 -4.42616637
196 H 1.0000 -0.19707825 -17.03164308 -5.75261136
197 C 6.0000 5.09610807 2.25385921 -3.60777241
198 C 6.0000 5.69285500 3.31713000 -2.71618118
199 C 6.0000 6.77333831 5.33301896 -1.08618303
200 C 6.0000 5.10665575 3.61810425 -1.47196098
201 C 6.0000 6.82430464 4.03971685 -3.13311358
202 C 6.0000 7.35830199 5.04101988 -2.31916779
203 C 6.0000 5.64870525 4.62017486 -0.66017958
204 C 6.0000 5.06108903 0.85744867 -2.96142540
205 C 6.0000 6.45508063 0.28818520 -2.61335981
206 C 6.0000 7.33583073 0.15340490 -3.85559651
207 C 6.0000 8.98270587 -0.10788428 -6.12152370
208 C 6.0000 8.56197356 0.83866501 -3.92976875
209 C 6.0000 6.94647573 -0.66562347 -4.93780576
210 C 6.0000 7.76758896 -0.79159971 -6.06204462
211 C 6.0000 9.37954601 0.70536860 -5.05778459
212 C 6.0000 6.29872888 -1.08541944 -1.91919615
213 C 6.0000 7.64269229 -1.63812619 -1.36524376
214 C 6.0000 7.85565090 -3.07184590 -1.83529012
215 C 6.0000 8.28625082 -5.69869700 -2.74063120
216 C 6.0000 7.04188745 -4.12750925 -1.37680747
217 C 6.0000 8.88339641 -3.35377642 -2.75678465
218 C 6.0000 9.09088717 -4.65885021 -3.20922278
219 C 6.0000 7.26547795 -5.43444473 -1.82384399
220 C 6.0000 7.70760414 -1.56510650 0.18052878
221 C 6.0000 7.76499085 -0.13832394 0.80299247
222 C 6.0000 9.01464080 0.62430516 0.37787265
223 C 6.0000 11.29799507 2.08856061 -0.36596437
224 C 6.0000 8.89648112 1.94726887 -0.09016709
225 C 6.0000 10.29950043 0.04966009 0.47654804
226 C 6.0000 11.42986971 0.77709542 0.09381399
227 C 6.0000 10.03376981 2.67489775 -0.45193958
228 C 6.0000 7.73468049 -0.21334827 2.35233582
229 C 6.0000 6.35727508 -0.64267892 2.94221315
230 C 6.0000 6.40869550 -0.83804823 4.48051473
231 C 6.0000 7.31513840 -2.00991843 4.94066928
232 C 6.0000 5.27419232 0.37678233 2.59531505
233 C 6.0000 3.25513892 2.22956918 1.95634782
234 C 6.0000 4.16770158 -0.01064410 1.81598334
235 C 6.0000 5.35411855 1.71023119 3.04856140
236 C 6.0000 4.34780766 2.62804455 2.72860334
237 C 6.0000 3.16542731 0.91297855 1.50004200
238 C 6.0000 6.87775105 -3.33413260 4.33038017
239 C 6.0000 6.08992408 -5.77735259 3.18394853
240 C 6.0000 7.75607781 -4.04498097 3.49160289
241 C 6.0000 5.59589665 -3.86433423 4.58445011
242 C 6.0000 5.20833342 -5.07991380 4.01229954
243 C 6.0000 7.36117369 -5.26038657 2.92305701
244 H 1.0000 5.65151945 2.19038191 -4.56938455
245 H 1.0000 4.45017386 0.90756866 -2.03414035
246 H 1.0000 4.53925296 0.16581731 -3.65701458
247 H 1.0000 7.28773848 3.82872540 -4.08982257
248 H 1.0000 8.22341709 5.60686993 -2.65284853
249 H 1.0000 7.18761875 6.11234909 -0.46003417
250 H 1.0000 5.19584876 4.84686821 0.29485237
251 H 1.0000 4.22803163 3.08284088 -1.13493294
252 H 1.0000 5.86175032 -1.78778981 -2.66249636
253 H 1.0000 5.54961398 -1.03690547 -1.09826676
254 H 1.0000 6.82730072 -2.10817277 0.57135739
255 H 1.0000 8.59474942 -2.13588918 0.52519695
256 H 1.0000 8.54586099 -0.89914530 2.66661547
257 H 1.0000 7.97593581 0.78787033 2.77200949
258 H 1.0000 5.37539211 -1.03882799 4.84087533
259 H 1.0000 6.75069436 0.10338777 4.96311578
260 H 1.0000 8.74476585 -3.65766968 3.27689213
261 H 1.0000 8.04148149 -5.80249699 2.27922894
262 H 1.0000 5.78816949 -6.71842509 2.74311461
263 H 1.0000 2.31648626 0.60659159 0.90244886
264 H 1.0000 4.08003356 -1.02749979 1.45484347
265 H 1.0000 2.47619691 2.94161275 1.71264024
266 H 1.0000 9.93468158 3.69637135 -0.79575123
267 H 1.0000 12.17705836 2.65242573 -0.65016610
268 H 1.0000 6.64529373 -6.24362734 -1.46066662
269 H 1.0000 8.45322502 -6.70952238 -3.08985394
270 H 1.0000 10.32375176 1.23167734 -5.10595965
271 H 1.0000 9.61811552 -0.20970110 -6.99283718
272 H 1.0000 8.88703644 1.46909172 -3.11319965
273 H 1.0000 6.24421100 -3.94340453 -0.66999303
274 H 1.0000 7.92601267 2.42305248 -0.15378411
275 H 1.0000 6.06299578 -1.61991494 2.51588184
276 H 1.0000 6.87601296 0.44921009 0.48963591
277 H 1.0000 8.48719093 -1.04614634 -1.77792831
278 H 1.0000 6.92269699 0.98248820 -1.88628536
279 H 1.0000 4.05479582 2.55313329 -3.84977263
280 H 1.0000 6.01078294 -1.20800534 -4.91283885
281 H 1.0000 7.46187302 -1.42259242 -6.88749923
282 H 1.0000 9.51696285 -2.56034163 -3.13434255
283 H 1.0000 9.87734576 -4.86313942 -3.92462833
284 H 1.0000 12.41087130 0.32422030 0.16002192
285 H 1.0000 10.43210716 -0.95926130 0.83975536
286 H 1.0000 6.19008305 2.03945563 3.65130189
287 H 1.0000 4.41444049 3.64889480 3.08225957
288 H 1.0000 4.22245521 -5.48192125 4.21150079
289 H 1.0000 4.89829497 -3.33819824 5.22245855
290 C 6.0000 7.33209949 -2.10855575 6.47099480
291 H 1.0000 6.31651390 -2.30089348 6.87640485
292 H 1.0000 7.71226762 -1.16107368 6.90900870
293 H 1.0000 8.36016090 -1.79037271 4.64099867
294 H 1.0000 8.00695579 -2.93206475 6.78928765
295 C 6.0000 3.49444321 8.93234721 1.10609964
296 C 6.0000 4.25885382 10.15119268 0.65085533
297 C 6.0000 5.72805527 12.38806195 -0.20293731
298 C 6.0000 4.44527789 10.39899255 -0.72353560
299 C 6.0000 4.81352959 11.03707342 1.58854865
300 C 6.0000 5.54197298 12.15131362 1.16150509
301 C 6.0000 5.18154783 11.51302832 -1.14542135
302 C 6.0000 2.00766231 8.95518315 0.69536283
303 C 6.0000 1.20115610 10.10166076 1.33399374
304 C 6.0000 1.20256204 10.00312551 2.86372520
305 C 6.0000 1.17213247 9.83494672 5.67382746
306 C 6.0000 1.70158729 11.06389052 3.64416728
307 C 6.0000 0.68516789 8.85615828 3.50776606
308 C 6.0000 0.67685967 8.77804632 4.90778227
309 C 6.0000 1.67980963 10.97018849 5.05335842
310 C 6.0000 -0.25233805 10.08057538 0.80458411
311 C 6.0000 -1.08557046 11.32002393 1.24814091
312 C 6.0000 -2.40828729 10.86532236 1.84981075
313 C 6.0000 -4.83901758 10.03445421 3.00677827
314 C 6.0000 -3.38646170 10.20954934 1.07457696
315 C 6.0000 -2.67350131 11.09813939 3.21827738
316 C 6.0000 -3.87899350 10.67901187 3.78924643
317 C 6.0000 -4.59423528 9.80165087 1.65125315
318 C 6.0000 -1.34588381 12.29887302 0.07651417
319 C 6.0000 -0.10444927 13.00429141 -0.54828340
320 C 6.0000 0.61861908 13.90345779 0.44590954
321 C 6.0000 2.00826104 15.60463968 2.20145505
322 C 6.0000 2.01470439 13.79444014 0.59426711
323 C 6.0000 -0.07054619 14.88518152 1.18755112
324 C 6.0000 0.62341222 15.72177404 2.06686575
325 C 6.0000 2.70311073 14.64530512 1.46297786
326 C 6.0000 -0.51552487 13.87019617 -1.77080772
327 C 6.0000 -0.93062224 13.04793667 -3.02639685
328 C 6.0000 -1.47549128 13.95018415 -4.16716450
329 C 6.0000 -2.82323225 14.64105140 -3.83399804
330 C 6.0000 0.24236458 12.22187400 -3.54457455
331 C 6.0000 2.38276905 10.67343601 -4.51011448
332 C 6.0000 0.17088895 10.81598751 -3.53109802
333 C 6.0000 1.40542645 12.84096209 -4.04754644
334 C 6.0000 2.46600852 12.06707474 -4.52961876
335 C 6.0000 1.23841206 10.04892705 -4.00997529
336 C 6.0000 -3.89970072 13.61504613 -3.51456702
337 C 6.0000 -5.86386075 11.70435499 -2.89148239
338 C 6.0000 -4.49345243 13.59292683 -2.23963341
339 C 6.0000 -4.30409844 12.66498345 -4.47441851
340 C 6.0000 -5.28187789 11.71718141 -4.16072834
341 C 6.0000 -5.47016801 12.64056026 -1.93214169
342 H 1.0000 3.53886790 8.82837852 2.22313427
343 H 1.0000 1.95736537 9.04160688 -0.42565888
344 H 1.0000 1.56865344 7.96341158 0.97114163
345 H 1.0000 4.68072556 10.86350074 2.64819402
346 H 1.0000 5.96586258 12.83006949 1.89017547
347 H 1.0000 6.29820210 13.24826810 -0.52962624
348 H 1.0000 5.33140396 11.69496669 -2.20209682
349 H 1.0000 4.03701855 9.72463246 -1.46591298
350 H 1.0000 -0.72083171 9.14071411 1.16839386
351 H 1.0000 -0.27930786 9.99677065 -0.30786319
352 H 1.0000 -1.87213361 11.72537258 -0.71094050
353 H 1.0000 -2.06153747 13.07775295 0.41814967
354 H 1.0000 -1.32705504 14.54733518 -1.43912458
355 H 1.0000 0.34130098 14.51344668 -2.07032672
356 H 1.0000 -1.62710012 13.31950063 -5.07080260
357 H 1.0000 -0.71786505 14.72147535 -4.42579335
358 H 1.0000 -4.19590106 14.30833739 -1.48324825
359 H 1.0000 -5.92094013 12.62724374 -0.94850945
360 H 1.0000 -6.61951624 10.96776708 -2.65099512
361 H 1.0000 1.17648461 8.96847135 -3.99524682
362 H 1.0000 -0.70861584 10.31438939 -3.14879010
363 H 1.0000 3.20521415 10.07704565 -4.88445395
364 H 1.0000 3.77799853 14.56575621 1.55799549
365 H 1.0000 2.54416151 16.26266735 2.87320278
366 H 1.0000 -5.34099226 9.30226276 1.04707406
367 H 1.0000 -5.77238831 9.71387756 3.45172734
368 H 1.0000 2.06430610 11.78988268 5.64328245
369 H 1.0000 1.15872294 9.76750483 6.75451419
370 H 1.0000 2.09777465 11.95155294 3.18151517
371 H 1.0000 -3.21422313 10.01488556 0.02453469
372 H 1.0000 2.57357110 13.06763025 0.01833056
373 H 1.0000 -1.74775222 12.35389876 -2.75562490
374 H 1.0000 0.61563722 12.24249084 -0.91526956
375 H 1.0000 -0.54032288 11.87096218 2.04653400
376 H 1.0000 1.66119105 11.05902329 1.00977876
377 H 1.0000 3.98165955 8.03808462 0.67049313
378 H 1.0000 0.29386808 8.03079283 2.93857352
379 H 1.0000 0.27923427 7.89526110 5.39306331
380 H 1.0000 -1.94070648 11.59324750 3.84334814
381 H 1.0000 -4.06824009 10.85403567 4.84089844
382 H 1.0000 0.08718163 16.46832664 2.63845778
383 H 1.0000 -1.14029896 15.00555181 1.08984189
384 H 1.0000 1.48948740 13.91915354 -4.07449625
385 H 1.0000 3.35302230 12.54889467 -4.92081850
386 H 1.0000 -5.58666549 10.99032594 -4.90273876
387 H 1.0000 -3.86195650 12.65570480 -5.46198550
388 C 6.0000 -3.26859736 15.54580817 -4.98973462
389 H 1.0000 -3.41503335 14.96677955 -5.92556995
390 H 1.0000 -2.50188706 16.32759887 -5.17736117
391 H 1.0000 -2.67642023 15.31198123 -2.96300718
392 H 1.0000 -4.22264324 16.05226299 -4.72867119

Atomic Mass
-----------

C 12.000000
H 1.007825


Effective nuclear repulsion energy (a.u.)   48542.3112607136

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000


NWChem DFT Module
-----------------


4_mers


Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.72256000E+02 0.061767
1 S 2.59109000E+01 0.358794
1 S 5.53335000E+00 0.700713

2 S 3.66498000E+00 -0.395897
2 S 7.70545000E-01 1.215840

3 P 3.66498000E+00 0.236460
3 P 7.70545000E-01 0.860619

4 S 1.95857000E-01 1.000000

5 P 1.95857000E-01 1.000000

H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.44717800E+00 0.156285
1 S 8.24547000E-01 0.904691

2 S 1.83192000E-01 1.000000



Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 3-21G 5 9 3s2p
H 3-21G 2 2 2s




Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 3-21G 5 9 3s2p
H 3-21G 2 2 2s


 Caching 1-el integrals 

General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms  : 392
No. of electrons : 1352
Alpha electrons : 676
Beta electrons : 676
Charge  : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 500
This is a Direct SCF calculation.
AO basis - number of functions: 2128
number of shells: 1360
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04

XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local

Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 70 26.0 590
H 0.35 60 26.0 590
Grid pruning is: on
Number of quadrature shells: 25440
Spatial weights used: Erf1

Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 3 stored Fock matrices.

                   Damping(80%)  Levelshifting(0.5)       DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 50 iters 5 iters 500 iters

         Smearing applied: 0.10D-02 (hartree)

Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08


WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : -1.90374E+00
Largest S eigenvalue : -3.93853E-02


!! The overlap matrix has   6 vectors deemed linearly dependent with
eigenvalues:
-1.90D+00-1.10D+00-7.07D-01-2.01D-01-9.20D-02-3.94D-02


Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies: -7292.28214392

Non-variational initial energy
------------------------------

Total energy =   -7432.074040
1-e energy = -106723.084453
2-e energy = 50748.699152
HOMO = -0.252701
LUMO = -0.252338

Time after variat. SCF: 40.9
Time prior to 1st pass: 40.9

Grid_pts file          = ./molecule.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 85 Max. recs in file = 15832045

Grid integrated density:    1352.921594438470
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.10508 T*S= -7.77E-10 nel(1)= 1352.00 nel(

          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 83.73 83728906
Stack Space remaining (MW): 140.25 140251996

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d=80,ls=0.0,diis 1 -7363.9735570450 -5.59D+04 1.99D-01 1.30D+03 139.9
Grid integrated density: 1353.593504131052
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.17605 T*S= -8.77E-05 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 2 -7367.0695852837 -3.10D+00 6.08D-01 8.59D+02 193.4
Grid integrated density: 1360.741615533253
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.15520 T*S= -3.57E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 3 -7353.4811244783 1.36D+01 5.57D-01 4.75D+03 246.2
Grid integrated density: 1366.895915413941
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.07642 T*S= -5.74E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 4 -7330.8081402460 2.27D+01 5.16D-01 9.95D+03 299.3
Grid integrated density: 1370.620594319188
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.41260 T*S= -3.33E-08 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 5 -7319.7547930658 1.11D+01 5.22D-01 6.62D+03 352.4
Grid integrated density: 1366.677300502330
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.52425 T*S= -9.95E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 6 -7315.3414717642 4.41D+00 5.02D-01 2.93D+03 405.3
Grid integrated density: 1365.028175400963
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.47540 T*S= -9.70E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 7 -7053.7801810787 2.62D+02 3.41D-01 8.54D+03 457.9
Grid integrated density: 1362.011648611630
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.45128 T*S= -6.43E-05 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 8 -7004.0190099116 4.98D+01 3.78D-01 1.66D+04 510.8
Grid integrated density: 1359.726347266158
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -1.46358 T*S= -5.38E-05 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 9 -7113.9993793728 -1.10D+02 4.82D-01 4.58D+03 563.3
Grid integrated density: 1369.754842598772
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.31157 T*S= -4.93E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 10 -6898.5207599233 2.15D+02 5.55D-01 4.67D+03 616.5
Grid integrated density: 1375.464901372729
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.28145 T*S= -4.14E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 11 -6954.5315200040 -5.60D+01 4.22D-01 7.15D+03 669.7
Grid integrated density: 1380.129502710223
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.33061 T*S= -2.53E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 12 -6582.9024099858 3.72D+02 6.22D-01 1.56D+04 723.4
Grid integrated density: 1396.443097476773
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.27024 T*S= -3.31E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 13 -6311.8323336579 2.71D+02 6.95D-01 3.78D+04 777.3
Grid integrated density: 1403.919263405895
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.74958 T*S= -2.71E-06 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 14 -4838.2642012633 1.47D+03 9.31D-01 4.26D+04 831.6
Grid integrated density: 1404.207226585984
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.54391 T*S= -6.33E-05 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 15 -6085.4398216620 -1.25D+03 9.28D-01 2.21D+04 886.4
Grid integrated density: 1405.530255465448
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.99258 T*S= -4.33E-06 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 16 -6499.2502383793 -4.14D+02 9.64D-01 8.91D+03 941.7
Grid integrated density: 1396.999971449339
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 1.18368 T*S= -1.15E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 17 -6456.0200647965 4.32D+01 6.04D-01 3.88D+04 1004.5
Grid integrated density: 1385.004093057461
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 1.67295 T*S= -2.28E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 18 -5599.6923392982 8.56D+02 5.75D-01 1.84D+04 1067.5
Grid integrated density: 1362.627343541789
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -2.70497 T*S= -1.81E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 19 -6124.8839497144 -5.25D+02 6.96D-01 9.26D+03 1130.5
Grid integrated density: 1388.858188668481
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -2.53717 T*S= -2.47E-06 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 20 -6362.8978937218 -2.38D+02 5.13D-01 5.71D+04 1193.7
Grid integrated density: 1412.816019957914
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -2.23521 T*S= -2.45E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 21 -4781.0388741799 1.58D+03 3.99D-01 1.16D+05 1257.0
Grid integrated density: 1433.383150370001
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= -0.91301 T*S= -1.97E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 22 -2816.3026566217 1.96D+03 7.99D-01 2.04D+05 1320.2
Grid integrated density: 1459.090340313760
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 0.39312 T*S= -3.27E-14 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 23 -5076.5776664829 -2.26D+03 8.85D-01 3.23D+04 1383.7
Grid integrated density: 1446.932497392364
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 2.41755 T*S= -6.38E-07 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 24 -5823.9240501040 -7.47D+02 5.80D-01 3.41D+04 1447.0
Grid integrated density: 1408.310509817059
Requested integration accuracy: 0.10E-06
sigma= .10D-02 eFermi= 2.94707 T*S= -1.95E-04 nel(1)= 1352.00 nel(
d=80,ls=0.0,diis 25 -6052.5364057782 -2.29D+02 5.60D-01 1.58D+04 1510.1


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