From NWChem
Viewed 768 times, With a total of 2 Posts
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Posts 5
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| 7:57:53 PM PDT - Thu, Oct 10th 2013 |
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Hi,
I'm trying to run a DFT energy calculation of a molecule
embedded in 252 point charges with NWChem, and
I obtain the attached error message:
Caching 1-el integrals
dft_inpana: non-integral # of electrons ? 0
------------------------------------------------------------------------
current input line :
325: task dft energy
------------------------------------------------------------------------
Please help.
Thanks
The input is as follows:
title "1ISAFH_sin_h2o_5_Hadded_restore_ESP"
charge 1
geometry units angstrom nocenter noautoz
symmetry c1
C 19.876 54.764 32.768
N 18.950 54.417 33.641
C 19.368 55.805 32.016
C 17.910 55.165 33.453
N 18.154 56.017 32.468
H 21.000 52.969 32.486
H 21.788 54.172 33.516
H 19.037 53.698 34.331
H 19.877 56.346 31.204
H 16.971 55.103 34.022
C 18.462 60.618 32.580
N 17.743 61.097 31.566
C 18.346 59.245 32.569
C 17.189 60.075 30.955
N 17.562 58.958 31.546
H 19.706 62.283 33.159
H 20.016 60.796 34.066
H 17.643 62.060 31.316
H 18.811 58.534 33.268
H 16.518 60.141 30.086
C 17.001 53.918 28.615
N 16.537 54.829 27.775
C 17.211 54.559 29.822
C 16.450 55.985 28.388
N 16.865 55.816 29.624
H 18.350 52.271 28.459
H 17.093 52.308 27.215
H 16.291 54.662 26.820
H 17.588 54.113 30.754
H 16.094 56.928 27.947
C 14.279 56.660 33.108
O 13.355 56.716 32.295
O 15.459 56.706 32.773
H 14.441 57.424 35.104
H 14.428 55.659 34.997
Fe 16.670 57.115 31.298
O 15.153 58.086 30.369
C 21.208 54.044 32.590
C 17.276 52.441 28.292
C 19.218 61.421 33.638
C 13.963 56.572 34.598
bq 24.74800 52.21500 29.80900 charge 0.240693
bq 23.84100 53.41600 30.05600 charge 0.634862
bq 23.85800 54.39600 29.30100 charge -0.491351
bq 23.05900 53.42100 31.14200 charge -0.424653
bq 22.09600 54.46800 31.41500 charge 0.145036
bq 22.82700 55.77300 31.72500 charge 0.271697
bq 22.44500 56.80900 31.15800 charge -0.453161
bq 22.94175 52.54888 31.64039 charge 0.285015
bq 21.43514 54.65688 30.56834 charge 0.037644
bq 23.87400 55.77800 32.55100 charge -0.203263
bq 24.58500 56.99300 32.86800 charge 0.363744
bq 24.20048 54.90314 32.93255 charge 0.152143
bq 25.85700 56.21800 27.29800 charge 0.104939
bq 24.63400 57.09200 27.11900 charge 0.607879
bq 24.72400 58.13100 26.45900 charge -0.517472
bq 23.47500 56.77100 27.72200 charge -0.741337
bq 22.27600 57.55200 27.51900 charge 0.511391
bq 22.31300 58.96900 28.08500 charge 0.534345
bq 22.08400 59.93700 27.33500 charge -0.631635
bq 21.05400 56.84500 28.11400 charge -0.376908
bq 20.57700 55.64900 27.32900 charge 0.171319
bq 19.72900 55.62700 26.30300 charge -0.325219
bq 20.95700 54.36700 27.58700 charge 0.118984
bq 19.57800 54.38300 25.93900 charge 0.337745
bq 20.32300 53.63200 26.71400 charge -0.650527
bq 23.42162 55.92949 28.28127 charge 0.357414
bq 22.13521 57.72030 26.44451 charge -0.051608
bq 21.26780 56.53682 29.13877 charge 0.085230
bq 20.24995 57.59107 28.18848 charge 0.078730
bq 19.27840 56.44625 25.91806 charge 0.309610
bq 21.64291 53.97507 28.31993 charge 0.114525
bq 18.94252 54.04388 25.12965 charge -0.015036
bq 22.63900 59.13000 29.37500 charge -0.450517
bq 22.63500 60.45000 29.99200 charge 0.094385
bq 22.72619 58.32140 29.98020 charge 0.306897
bq 24.35800 61.45100 24.86700 charge 0.008935
bq 23.41500 62.64300 24.92400 charge 0.906637
bq 23.51900 63.53000 24.05200 charge -0.777629
bq 22.52800 62.73400 25.93200 charge -0.956156
bq 21.66000 63.89300 26.06900 charge 0.497177
bq 22.46700 65.15700 26.30900 charge 0.828135
bq 22.14500 66.19100 25.73400 charge -0.771277
bq 20.67100 63.69300 27.20900 charge -0.470261
bq 19.61900 62.61900 26.95600 charge 0.323291
bq 18.82200 62.61500 25.79600 charge -0.114557
bq 19.45700 61.61800 27.91800 charge -0.223414
bq 17.87700 61.59800 25.60100 charge -0.269397
bq 18.52000 60.61000 27.72300 charge -0.185724
bq 17.73300 60.60800 26.57700 charge 0.287266
bq 16.77100 59.62400 26.42500 charge -0.531247
bq 22.33481 61.90326 26.48420 charge 0.427896
bq 21.14540 64.09427 25.12345 charge 0.034603
bq 21.21071 63.46325 28.13502 charge 0.044983
bq 20.17603 64.66176 27.37012 charge 0.052942
bq 18.94561 63.38592 25.03756 charge 0.061454
bq 20.06344 61.62301 28.81590 charge 0.196028
bq 17.26241 61.58212 24.69957 charge 0.072037
bq 18.37573 59.82390 28.46187 charge 0.117404
bq 16.40317 59.69297 25.53861 charge 0.454928
bq 23.53300 65.13400 27.07900 charge -0.351175
bq 24.37400 66.30600 27.28500 charge 0.820680
bq 23.87363 64.24037 27.40495 charge 0.184490
bq 14.73300 68.03900 29.98200 charge 0.374748
bq 15.29800 66.65500 30.29200 charge 0.647641
bq 15.41400 66.32400 31.46500 charge -0.527748
bq 15.75100 65.81300 29.35400 charge -0.559414
bq 16.32700 64.52600 29.72700 charge 0.211373
bq 17.60900 64.65600 30.52000 charge 0.357478
bq 17.85800 63.81000 31.37600 charge -0.523346
bq 16.59900 63.70800 28.48800 charge -0.043112
bq 15.32800 63.16300 27.91300 charge -0.028194
bq 14.62000 62.13100 28.75200 charge 0.581567
bq 13.92100 62.45600 29.70200 charge -0.550354
bq 14.71000 60.85500 28.40600 charge -0.646652
bq 15.64271 66.02802 28.37241 charge 0.310208
bq 15.63453 64.00851 30.39557 charge 0.071011
bq 17.12264 64.31415 27.73844 charge 0.016362
bq 17.27639 62.89175 28.74623 charge -0.002528
bq 14.59122 63.96470 27.76982 charge -0.036190
bq 15.53313 62.75193 26.91762 charge 0.044395
bq 15.30752 60.49688 27.67371 charge 0.337845
bq 14.26383 60.17066 28.99527 charge 0.302637
bq 18.45000 65.65800 30.30400 charge -0.218833
bq 19.62700 65.84600 31.13700 charge 0.134426
bq 18.17699 66.40155 29.67913 charge 0.209683
bq 15.48600 64.41500 34.55900 charge -0.307157
bq 16.39600 63.29900 35.02900 charge 0.710689
bq 16.18000 62.75700 36.12600 charge -0.562593
bq 17.44600 62.95900 34.27800 charge -0.530165
bq 18.31400 61.91300 34.75300 charge -0.053613
bq 19.14200 62.36700 35.93700 charge 0.570000
bq 19.34400 61.53400 36.81100 charge -0.602575
bq 17.52228 63.28193 33.31957 charge 0.324333
bq 17.75282 61.05130 35.12005 charge 0.142444
bq 19.64300 63.61000 36.06500 charge -0.395699
bq 20.40600 64.00100 37.24000 charge 0.903260
bq 19.32369 64.32486 35.42772 charge 0.229880
bq 08.25000 58.44100 30.37700 charge -0.082586
bq 08.78500 58.32800 31.79400 charge 0.668327
bq 09.75600 57.59800 32.04700 charge -0.624434
bq 08.13500 59.04500 32.70700 charge -0.376716
bq 08.63700 59.26300 34.05400 charge -0.078327
bq 07.39500 59.37600 34.93600 charge 0.528651
bq 06.35200 59.86000 34.46900 charge -0.654828
bq 09.45000 60.59300 34.13500 charge 0.537205
bq 10.68900 60.74800 33.25500 charge -0.402027
bq 10.62500 61.12300 31.92000 charge 0.008720
bq 11.96600 60.50400 33.66100 charge 0.211521
bq 11.86800 61.09600 31.49700 charge -0.298294
bq 12.70000 60.73000 32.49500 charge 0.171067
bq 12.59800 60.12300 34.83900 charge -0.221308
bq 14.08900 60.56900 32.49700 charge -0.303961
bq 13.99000 59.96700 34.83700 charge -0.061415
bq 14.74100 60.18400 33.67800 charge -0.114443
bq 07.27929 59.54474 32.49817 charge 0.330592
bq 09.26531 58.41889 34.34065 charge 0.076364
bq 08.73944 61.40271 33.91512 charge -0.134484
bq 09.73844 60.73143 35.18498 charge -0.141592
bq 09.78659 61.43641 31.31324 charge 0.066595
bq 12.24974 61.54402 30.66950 charge 0.333646
bq 12.03190 59.95936 35.75227 charge 0.140963
bq 14.67452 60.76858 31.60347 charge 0.144758
bq 14.49489 59.69596 35.76296 charge 0.101403
bq 15.82007 60.06009 33.68171 charge 0.103074
bq 07.43200 58.94100 36.18800 charge -0.261168
bq 06.30400 59.08100 37.12700 charge 0.693306
bq 08.27760 58.48776 36.51946 charge 0.238928
bq 11.29700 56.95300 38.55600 charge -0.024359
bq 11.30000 57.02100 37.03100 charge 0.760263
bq 10.34600 57.46300 36.39200 charge -0.594075
bq 12.41200 56.66000 36.41400 charge -0.462471
bq 12.48700 56.56000 34.97300 charge -0.120498
bq 11.78900 55.27600 34.48700 charge 0.631069
bq 12.21700 54.20300 34.93400 charge -0.538206
bq 13.10767 56.14275 36.93194 charge 0.322908
bq 12.07825 57.47166 34.53433 charge 0.078165
bq 10.73900 55.32600 33.64300 charge -0.580623
bq 10.15600 54.08700 33.10800 charge -0.153528
bq 10.37900 53.90600 31.59900 charge 0.547936
bq 09.73600 53.11100 30.92500 charge -0.499725
bq 08.59900 53.92800 33.43000 charge 0.482721
bq 08.53100 53.72400 34.93700 charge 0.155481
bq 07.69600 55.07800 33.03400 charge -0.065590
bq 10.39944 56.21261 33.27757 charge 0.361060
bq 10.68931 53.26649 33.60082 charge 0.184748
bq 08.30188 53.01648 32.89910 charge -0.156383
bq 07.49563 53.56267 35.26977 charge -0.143314
bq 09.11790 52.85696 35.26317 charge -0.117688
bq 08.90896 54.60367 35.47076 charge 0.003655
bq 06.66215 54.83627 33.31356 charge -0.064530
bq 07.96270 56.00405 33.54947 charge 0.001765
bq 07.70618 55.26038 31.95415 charge 0.009126
bq 11.33000 54.64600 31.01500 charge -0.413758
bq 11.85400 54.29600 29.69800 charge 0.217542
bq 12.40200 52.86200 29.84400 charge 0.543657
bq 13.03000 52.53600 30.86500 charge -0.575679
bq 13.02000 55.21400 29.25700 charge 0.052174
bq 12.66600 56.61300 28.73900 charge -0.140745
bq 11.96400 57.52900 29.49800 charge -0.179506
bq 13.00800 57.13300 27.50500 charge 0.124423
bq 11.86800 58.62100 28.76100 charge -0.217035
bq 12.46800 58.42900 27.56600 charge 0.175593
bq 13.68200 56.69700 26.36000 charge -0.363040
bq 12.59900 59.30400 26.48000 charge -0.272352
bq 13.81400 57.57000 25.27500 charge -0.058223
bq 13.27900 58.86500 25.33300 charge -0.056827
bq 11.96392 55.14127 31.62416 charge 0.245408
bq 11.03670 54.33269 28.96752 charge -0.000709
bq 13.74079 55.27410 30.08536 charge -0.004209
bq 13.54627 54.68110 28.45671 charge -0.007612
bq 11.51627 57.44757 30.47808 charge 0.173229
bq 11.39338 59.46743 29.02748 charge 0.314210
bq 14.09189 55.69022 26.30245 charge 0.236104
bq 12.17227 60.30689 26.50734 charge 0.094906
bq 14.32053 57.22986 24.37199 charge 0.043088
bq 13.35956 59.53223 24.47509 charge 0.006990
bq 12.26300 52.00200 28.84300 charge -0.570524
bq 12.73600 50.61700 28.95100 charge 0.197639
bq 14.22600 50.48200 29.19700 charge 0.555184
bq 14.61200 49.58900 29.95200 charge -0.517055
bq 12.36200 49.83300 27.70200 charge 0.124645
bq 10.85700 49.62700 27.69700 charge -0.085808
bq 10.25000 48.97200 26.45400 charge 1.456787
bq 10.57000 49.35900 25.34100 charge -1.065631
bq 09.42100 48.09500 26.60600 charge -1.146203
bq 11.61733 52.20101 28.08946 charge 0.306757
bq 12.28158 50.15126 29.83227 charge 0.066733
bq 12.68284 50.34763 26.78489 charge -0.001031
bq 12.87538 48.86466 27.73298 charge -0.119726
bq 10.57122 49.03231 28.57570 charge -0.013427
bq 10.33722 50.59332 27.80815 charge -0.038527
bq 15.10600 51.39200 28.74300 charge -0.527084
bq 16.52900 51.31900 29.01300 charge 0.244071
bq 16.83800 51.40200 30.51700 charge 0.477651
bq 17.92200 50.99800 30.94800 charge -0.567238
bq 14.77284 52.08885 28.09283 charge 0.248640
bq 16.96221 50.37333 28.66839 charge -0.024403
bq 15.90800 51.87200 31.34200 charge -0.573320
bq 16.14600 51.99100 32.76900 charge 0.207201
bq 16.16700 50.66800 33.50100 charge 0.632625
bq 16.87100 50.50200 34.51200 charge -0.698297
bq 15.07800 52.86700 33.38700 charge -0.311248
bq 14.98923 52.13901 30.99956 charge 0.316002
bq 17.14494 52.41545 32.92382 charge 0.072582
bq 15.25690 52.95745 34.46310 charge 0.066462
bq 15.09475 53.87448 32.95367 charge 0.073364
bq 14.07806 52.45429 33.24345 charge 0.108135
bq 15.49700 49.67800 32.92200 charge -0.267026
bq 15.33200 48.41500 33.58200 charge 0.499395
bq 15.04417 49.81871 32.02694 charge 0.263748
bq 25.61718 52.55974 29.24554 charge -0.053422
bq 24.21299 51.47550 29.19827 charge -0.078673
bq 25.07391 51.72384 30.73228 charge -0.172529
bq 26.63973 56.62509 26.65639 charge -0.152236
bq 25.66294 55.17103 27.03759 charge -0.041902
bq 26.19635 56.23204 28.34137 charge 0.000378
bq 24.44502 61.15098 23.81835 charge -0.080752
bq 24.06744 60.59148 25.47589 charge 0.112471
bq 25.34725 61.78890 25.19363 charge -0.019447
bq 14.00286 68.26660 30.76092 charge -0.127321
bq 14.26474 68.13564 28.99339 charge -0.176740
bq 15.54758 68.77299 30.04851 charge -0.142629
bq 15.21463 65.00564 35.43702 charge 0.003968
bq 14.56561 63.97506 34.16002 charge 0.127944
bq 15.90815 65.06132 33.78531 charge 0.141986
bq 08.18341 57.44339 29.93554 charge 0.053120
bq 08.95344 59.01835 29.77059 charge 0.051597
bq 07.26991 58.92718 30.31613 charge -0.111001
bq 10.55288 57.65790 38.93373 charge 0.015048
bq 12.27625 57.19053 38.98677 charge -0.090946
bq 11.01543 55.94300 38.88228 charge -0.036330
bq 23.87301 57.81395 32.98396 charge 0.059297
bq 25.30030 57.26584 32.08000 charge -0.032759
bq 25.12867 56.85558 33.80861 charge -0.161301
bq 23.12453 61.16728 29.32764 charge 0.065463
bq 23.19229 60.39711 30.93369 charge -0.003806
bq 21.62006 60.80480 30.21535 charge 0.025242
bq 23.76992 67.19082 27.07346 charge -0.170179
bq 25.23717 66.30577 26.60439 charge -0.244459
bq 24.73132 66.33131 28.32187 charge -0.274598
bq 20.14099 64.88795 31.26393 charge 0.071755
bq 19.35670 66.22888 32.13372 charge 0.001452
bq 20.29905 66.55662 30.64602 charge -0.011158
bq 20.81145 63.09127 37.68780 charge -0.173803
bq 19.77608 64.50271 37.98954 charge -0.273594
bq 21.22196 64.67358 36.94843 charge -0.315018
bq 05.49212 59.57724 36.59252 charge -0.161146
bq 06.60322 59.68238 37.99499 charge -0.252252
bq 05.97081 58.09301 37.46852 charge -0.197503
bq 15.97517 48.41328 34.46548 charge -0.116389
bq 15.62260 47.58745 32.92074 charge -0.169441
bq 14.28841 48.25478 33.89285 charge -0.181645
end
basis "ao basis" spherical
H library "6-311G**"
O library "6-311G**"
C library "6-311G**"
N library "6-311G**"
Fe library wachters+f
end
set lindep:tol 1.e-6
dft
xc optx cpbe96
mult 5
grid fine
iterations 1000
direct
vectors input atomic output 1ISAFH_sin_h2o_5_Hadded_restore_ESP_con_cargas.movecs
END
task dft energy
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Edited On 8:01:09 PM PDT - Thu, Oct 10th 2013 by Mlozano
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 868
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| 10:26:14 AM PDT - Mon, Oct 14th 2013 |
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The sum of the charge from the point charges of you input file equals -1.255716,
and it should be an integer value, instead (for example: -1)
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Clicked A Few Times
Threads 2
Posts 5
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