Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 150 C1[X(C25H18N3NiO5)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 480.9779999999997 0 2 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1;51/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:52NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;s1;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408672/Gau-18698.inp" -scrdir="/localscratch/408672/" chk=Ni_31a_28_OH_LSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ni_31a_28_OH/Ni_31a_28_OH.com auto gene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 58 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 16 1 57.9353471 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20706 NPrTT= 115623 LenC2= 16149 LenP2D= 50504. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 613 RedAO= T EigKep= 3.19D-04 NBF= 613 NBsUse= 613 1.00D-06 EigRej= -1.00D+00 NBFU= 613 (5D, 7F) 14 15 16 27 28 29 30 31 32 33 44 45 46 47 48 49 50 52 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 26 35 36 37 38 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 11 12 51 6-31+g(d) 13 17 34 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 480 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 52 52 52 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C25H18N3NiO5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480.9779999999997 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1;51/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:52NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;s1;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1462963 0.0983496 0.0762095 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 622 622 625 625 MxSgAt= 52 MxSgA2= 52. 1 open 1 1 1 -1673.37300332739 -1673.37743233833 -0.004429010940 -1673.37228156404 0.005150774286 -1673.37950718449 -0.007225620454 -1673.38246304136 -0.002955856869 -1673.38247605173 -0.000013010369 -1673.38247877535 -0.000002723621 -1673.38248002734 -0.000001251985 -1673.38248020445 -0.000000177116 -1673.38248025432 -0.000000049861 -1673.38248027922 -0.000000024902 -1673.38248028800 -0.000000008785 -1673.38248029375 -0.000000005744 -1673.38248029500 -0.000000001251 -1673.38248029539 -0.000000000392 -1673.38248029555 -0.000000000158 -1673.38248029555 -0.000000000003 -1673.38248029559 -0.000000000044 -1673.38248029560 -0.000000000001 -1673.38248030 19 0.7770 1.598550233970e+03 -1.158054675818e+04 4.474130838923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1308211 IEndB= 1308211 NGot= 13421772800 MDV= 13420893266 LenX= 13420893266 LenY= 13420468814 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7770 alpha 119 120 121 122 123 124 125 126 127 128 129 O O O O O O V V V V V -0.278101 -0.275159 -0.272757 -0.263187 -0.239791 -0.239695 -0.142820 -0.081023 -0.073405 -0.070618 -0.065982 1.304630 2.448940 1.578094 3.984821 1.218040 1.228438 6.265843 1.810548 1.501772 1.554058 1.532481 beta 119 120 121 122 123 124 125 126 127 128 129 O O O O O V V V V V V -0.277754 -0.272841 -0.270851 -0.239789 -0.239673 -0.109003 -0.104960 -0.080622 -0.073335 -0.070422 -0.065961 1.356289 1.381641 2.802343 1.219726 1.234241 7.505181 7.299003 1.829516 1.510467 1.567044 1.536982 1.598550233970D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Ni O C O C C C C C C O O N H H H N C C C C C C C C C H H H H H H H N C C C C C C C C C H H H H H H H O H 61 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 17 1 0.00000 0.00374 -0.00392 0.07721 -0.00203 -0.00091 0.00113 -0.00095 -0.00202 -0.00387 0.07396 0.00360 0.01981 0.00012 -0.00007 0.00013 0.00114 -0.00000 0.00022 0.00004 0.00001 -0.00004 0.00002 -0.00004 0.00009 -0.00041 0.00014 -0.00012 -0.00000 0.00000 -0.00002 0.00000 -0.00011 0.00178 0.00000 0.00009 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00020 -0.00062 0.00004 -0.00009 -0.00000 0.00000 -0.00002 0.00000 -0.00013 0.00324 0.00083 -0.00050 -2.26689 -4.40888 -46.80220 -2.27961 -1.02174 1.26587 -1.07320 -2.27636 -4.34917 -44.83610 -2.18438 6.40058 0.55110 -0.31897 0.58297 0.36797 -0.00030 0.24445 0.03936 0.00569 -0.04739 0.02008 -0.04292 0.09579 -0.46011 0.62253 -0.54632 -0.01105 0.01212 -0.08636 0.01842 -0.50573 0.57488 0.00165 0.09968 0.03880 -0.01376 -0.04311 0.00521 -0.03161 -0.22404 -0.69964 0.18542 -0.39621 -0.00822 0.01116 -0.08743 0.02036 -0.57293 -1.96346 3.72678 -0.00018 -0.80888 -1.57320 -16.70019 -0.81342 -0.36458 0.45169 -0.38294 -0.81226 -1.55189 -15.99864 -0.77944 2.28388 0.19665 -0.11382 0.20802 0.13130 -0.00011 0.08723 0.01405 0.00203 -0.01691 0.00716 -0.01532 0.03418 -0.16418 0.22214 -0.19494 -0.00394 0.00432 -0.03082 0.00657 -0.18046 0.20513 0.00059 0.03557 0.01384 -0.00491 -0.01538 0.00186 -0.01128 -0.07994 -0.24965 0.06616 -0.14138 -0.00293 0.00398 -0.03120 0.00727 -0.20444 -0.70061 1.32981 -0.00017 -0.75615 -1.47064 -15.61153 -0.76040 -0.34082 0.42225 -0.35798 -0.75931 -1.45073 -14.95571 -0.72863 2.13500 0.18383 -0.10640 0.19446 0.12274 -0.00010 0.08154 0.01313 0.00190 -0.01581 0.00670 -0.01432 0.03195 -0.15347 0.20765 -0.18223 -0.00369 0.00404 -0.02881 0.00614 -0.16869 0.19176 0.00055 0.03325 0.01294 -0.00459 -0.01438 0.00174 -0.01054 -0.07473 -0.23338 0.06185 -0.13216 -0.00274 0.00372 -0.02916 0.00679 -0.19111 -0.65494 1.24312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -0.865017 0.028382 0.009056 -0.166357 0.006354 0.001672 0.002604 0.001103 0.003501 0.007591 -0.209377 0.037502 0.030158 0.001671 0.001114 0.001106 0.009352 0.003620 0.001074 0.002215 0.000745 0.000892 0.000720 0.001692 0.001971 0.009296 -0.002241 0.000598 0.000574 0.000477 0.000631 0.001532 0.008792 -0.004723 -0.005554 -0.001631 -0.001148 -0.000343 -0.000321 -0.000186 -0.000188 0.000078 -0.001808 -0.005104 -0.001205 -0.000417 -0.000165 -0.000060 0.000083 0.001102 -0.031703 -0.016817 -1.405227 -0.006488 -0.009329 -0.196385 -0.007078 -0.001225 -0.001478 -0.001359 -0.006364 -0.011188 -0.177868 -0.022152 -0.009051 -0.000867 -0.000471 -0.000712 -0.004306 -0.000614 -0.000426 -0.001007 -0.000304 -0.000457 -0.000387 -0.000848 -0.000981 -0.005318 0.002550 -0.000036 -0.000211 -0.000225 -0.000345 -0.000903 -0.005629 0.009155 0.006638 0.002536 0.002211 0.000766 0.000741 0.000594 0.000996 0.000668 0.005426 0.003424 0.001456 0.000712 0.000413 0.000388 0.000638 0.002311 -0.069427 0.017299 2.270244 -0.021894 0.000273 0.362742 0.000724 -0.000447 -0.001126 0.000257 0.002864 0.003597 0.387245 -0.015350 -0.021108 -0.000804 -0.000644 -0.000394 -0.005046 -0.003006 -0.000648 -0.001208 -0.000441 -0.000435 -0.000332 -0.000844 -0.000990 -0.003978 -0.000309 -0.000562 -0.000363 -0.000251 -0.000287 -0.000630 -0.003163 -0.004432 -0.001084 -0.000904 -0.001063 -0.000423 -0.000420 -0.000408 -0.000808 -0.000746 -0.003619 0.001681 -0.000251 -0.000295 -0.000248 -0.000328 -0.000722 -0.003413 0.101130 -0.000482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -0.189796 -0.043637 -0.012762 0.022623 -0.004730 -0.001278 -0.002367 -0.001025 -0.005044 -0.010436 0.011358 -0.031517 -0.025415 -0.001197 -0.000835 -0.001210 -0.007523 -0.006033 -0.001303 -0.001252 -0.000493 -0.000345 -0.000009 -0.000031 -0.000470 -0.001260 -0.005673 -0.001391 -0.000492 -0.000175 -0.000020 0.000332 0.003473 0.006065 0.000720 -0.000454 0.001069 0.000360 0.000539 0.000414 0.001142 0.001663 0.005923 -0.003953 -0.000143 0.000209 0.000266 0.000446 0.001268 0.007443 -0.167898 0.007445 -0.586890 -0.009483 -0.007819 -0.165327 -0.004463 -0.001361 0.000326 0.001615 0.004444 0.007266 -0.014331 0.018757 0.005460 -0.000816 0.000180 0.001168 -0.000123 0.003196 0.001194 0.000395 0.000255 -0.000058 -0.000110 -0.000350 -0.000701 -0.002425 0.003846 0.000954 0.000252 0.000007 -0.000187 -0.000764 -0.005070 0.001786 -0.000000 -0.000103 0.000002 0.000238 -0.000159 -0.000014 -0.000255 0.000183 -0.001363 -0.002962 -0.000007 0.000079 0.000020 -0.000053 -0.000391 -0.002740 -0.023323 -0.001358 -0.533088 0.001530 0.000186 -0.041396 -0.000065 0.000357 -0.000378 -0.000920 -0.003031 -0.005926 -0.087553 -0.009225 -0.002795 0.000298 -0.000105 -0.000672 0.000341 -0.002795 -0.000356 -0.000393 0.000082 -0.000236 0.000154 -0.000251 0.000303 -0.000954 -0.006239 -0.000689 -0.000118 -0.000014 0.000012 -0.000098 -0.001374 0.002290 0.005741 0.000948 0.000854 0.000370 0.000224 -0.000201 -0.000028 -0.000030 -0.000418 0.007678 0.001426 0.000398 0.000079 -0.000099 -0.000512 -0.003023 -0.022103 0.003747 0.3834 0.9052 0.1831 0.9085 -0.4054 0.1017 -0.1663 -0.1274 0.9778 -1.5935 -0.8461 2.4395 76.107 40.41 -116.516 27.157 14.419 -41.576 25.386 13.479 -38.866 1 Ni 61 0.5603 0.7833 0.2693 -0.0649 -0.2825 0.9571 0.8257 -0.5537 -0.1074 -0.0372 -0.0217 0.0589 2.69 1.57 -4.26 0.96 0.56 -1.52 0.897 0.524 -1.421 2 O 17 0.4866 0.8465 0.2159 0.2273 -0.3613 0.9043 0.8435 -0.3909 -0.3682 -0.0166 -0.0018 0.0184 -2.23 -0.237 2.467 -0.796 -0.085 0.88 -0.744 -0.079 0.823 3 C 13 0.8582 -0.4681 0.2105 0.4327 0.8805 0.1938 -0.2761 -0.0753 0.9582 -0.2192 -0.1944 0.4136 15.865 14.065 -29.93 5.661 5.019 -10.68 5.292 4.692 -9.983 4 O 17 0.3375 0.9269 0.1643 0.3543 -0.2867 0.8901 0.8721 -0.2422 -0.4251 -0.0088 -0.001 0.0098 -1.182 -0.138 1.321 -0.422 -0.049 0.471 -0.394 -0.046 0.441 5 C 13 0.4087 0.894 0.1836 0.3001 -0.3216 0.898 0.8619 -0.312 -0.3998 -0.0017 -0.001 0.0028 -0.233 -0.138 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N328 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_28_OH/Ni_31a_28_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1673.3824803 S2=0.77696 S2-1=0. S2A=0.75013 RMSD=5.423e-09 Dipole=0.7089854,5.3277914,-0.6908186 Quadrupole=48.2934191,8.7180162,-57.0114353,4.6492868,2.3549118,0.6720201 PG=C01 [X(C25H18N3Ni1O5)] 0 -0.036673 -1.04462 0.175918 0 -2.445286 -1.631441 3.458801 0 -1.860411 -1.474664 2.36455 0 -0.704199 -0.928411 2.202131 0 -2.532501 -1.938593 1.088684 0 -3.806716 -2.496905 0.992097 0 -4.276718 -2.875017 -0.269142 0 -3.471692 -2.702361 -1.399163 0 -2.20362 -2.144179 -1.237221 0 -1.187886 -1.913648 -2.336433 0 -0.062417 -1.43002 -1.945235 0 -1.488667 -2.202271 -3.517338 0 -1.790575 -1.774346 -0.016846 0 -4.404231 -2.629253 1.886205 0 -5.265516 -3.308832 -0.370444 0 -3.807031 -2.994867 -2.387024 0 1.769645 -0.363572 0.431213 0 2.008071 0.615291 1.361836 0 3.26985 1.116636 1.562688 0 4.35968 0.630612 0.792225 0 5.689609 1.102787 0.936734 0 6.694664 0.580183 0.147131 0 6.422151 -0.428721 -0.813253 0 5.140442 -0.909376 -0.977481 0 4.088353 -0.387684 -0.177838 0 2.758016 -0.849527 -0.309462 0 1.148433 0.959953 1.922711 0 3.427861 1.886835 2.310004 0 5.900194 1.874306 1.670713 0 7.711616 0.943195 0.259035 0 7.232452 -0.820881 -1.419238 0 4.917809 -1.681697 -1.707308 0 2.505871 -1.625952 -1.023617 0 -0.629442 0.801349 -0.238525 0 -0.024348 1.427162 -1.301392 0 -0.346803 2.710507 -1.664043 0 -1.330344 3.431085 -0.937116 0 -1.720787 4.75831 -1.249175 0 -2.686675 5.386933 -0.488494 0 -3.300201 4.726357 0.607808 0 -2.940747 3.436599 0.937021 0 -1.949841 2.767773 0.169382 0 -1.548832 1.445136 0.47152 0 0.718099 0.847718 -1.833655 0 0.157902 3.169611 -2.507366 0 -1.252756 5.264987 -2.087311 0 -2.98499 6.402789 -0.728403 0 -4.056322 5.245351 1.187909 0 -3.401093 2.919813 1.773614 0 -1.99162 0.925253 1.312371 0 0.657685 -2.744881 0.490265 0 -0.090443 -3.364973 0.447446