Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 186 C1[X(C33H25N5Ni)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 525.0799999999998 2 3 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;53,54,52,55,50,49,57,51,56,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:64NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;s1;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408634/Gau-75748.inp" -scrdir="/localscratch/408634/" chk=Ni_31a_4_VAC_HSb3lyp.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_4_VAC/Ni_31a_4_VAC.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 53 54 55 56 57 58 59 60 61 62 63 64 58 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 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 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 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 0.0000000 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 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= 29161 NPrTT= 161235 LenC2= 21750 LenP2D= 65624. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 706 RedAO= T EigKep= 3.45D-04 NBF= 706 NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 47 58 59 60 61 62 63 64 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 40 49 50 51 52 53 54 55 56 57 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 16 17 18 31 48 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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 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 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 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 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 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 7 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 567 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 64 64 64 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C33H25N5Ni(2+,3) 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 0 0 0 0 0 0 0 0 0 0 0 0 525.0799999999998 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;53,54,52,55,50,49,57,51,56,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:64NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;s1;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1070907 0.0727759 0.0684206 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= 691 692 697 700 702 MxSgAt= 64 MxSgA2= 64. 1 open 1 1 1 -1715.52997479362 -1715.53969147660 -0.009716682985 -1715.53945763494 0.000233841660 -1715.54015255263 -0.000694917680 -1715.54018975389 -0.000037201261 -1715.54019123397 -0.000001480086 -1715.54019200481 -0.000000770836 -1715.54019213671 -0.000000131906 -1715.54019223324 -0.000000096523 -1715.54019232601 -0.000000092769 -1715.54019239932 -0.000000073310 -1715.54019248661 -0.000000087295 -1715.54019250107 -0.000000014461 -1715.54019250451 -0.000000003434 -1715.54019250528 -0.000000000771 -1715.54019250562 -0.000000000347 -1715.54019250574 -0.000000000118 -1715.54019250573 0.000000000010 -1715.54019250570 0.000000000032 -1715.54019250571 -0.000000000014 -1715.54019250594 -0.000000000228 -1715.54019250595 -0.000000000008 -1715.54019250594 0.000000000008 -1715.54019250595 -0.000000000009 -1715.54019251 24 2.0048 1.640977792771e+03 -1.291442598094e+04 5.068281832588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1724474 IEndB= 1724474 NGot= 13421772800 MDV= 13420614301 LenX= 13420614301 LenY= 13420052551 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. 2.0048 alpha 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O O O V V V V V -0.279843 -0.275131 -0.273475 -0.257804 -0.251845 -0.239236 -0.237027 -0.089088 -0.077856 -0.068535 -0.066965 -0.045130 1.637482 1.315510 1.302193 4.515486 1.261853 1.224643 1.228860 1.624360 1.457037 1.467387 1.481019 1.505964 beta 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O V V V V V V V -0.273738 -0.272148 -0.251732 -0.239138 -0.237070 -0.103184 -0.077418 -0.074044 -0.068104 -0.066115 -0.060806 -0.044415 1.577708 1.498631 1.269502 1.246208 1.226566 4.194503 1.468909 4.487078 1.520494 1.620463 7.495239 1.527272 1.640977792771D+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 53 54 55 56 57 58 59 60 61 62 63 64 Ni C C C C C C C C C C C C C C N N N C H H H H H H H H 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 61 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 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 0.00000 0.00237 -0.00002 0.00112 -0.00142 -0.00194 0.00165 0.00048 0.00171 -0.00167 -0.00131 0.00130 -0.00013 0.00245 -0.00114 0.09210 0.08928 0.09102 -0.00086 0.00021 0.00001 0.00039 0.00041 -0.00002 0.00041 0.00039 0.00002 0.00020 0.00084 0.00088 0.07215 -0.00110 0.00177 -0.00062 0.00036 -0.00035 0.00039 -0.00009 0.00369 0.00231 0.00065 0.00011 -0.00002 0.00003 0.00001 0.00003 0.00135 0.11416 -0.00059 0.00324 -0.00083 0.00045 -0.00049 0.00052 -0.00005 0.00372 -0.00146 0.00095 0.00027 -0.00004 0.00005 0.00002 0.00004 0.00123 -0.00055 1.33442 -0.01211 0.63063 -0.79982 -1.08810 0.92541 0.27034 0.95961 -0.93939 -0.73682 0.73007 -0.07586 1.37763 -0.64113 14.87825 14.42416 14.70506 -0.48495 0.46489 0.01697 0.87783 0.91008 -0.04267 0.91156 0.86185 0.03461 0.44627 1.88095 1.97581 11.65618 -0.61727 0.99353 -0.34960 0.20415 -0.19830 0.21943 -0.05320 2.07242 1.29894 1.44212 0.25321 -0.05517 0.07676 0.02602 0.07298 3.00914 18.44353 -0.33348 1.82237 -0.46648 0.25412 -0.27408 0.29456 -0.02978 2.09277 -0.82099 2.12993 0.60359 -0.08005 0.10763 0.04926 0.09429 2.74776 -0.00019 0.47616 -0.00432 0.22502 -0.28539 -0.38826 0.33021 0.09646 0.34241 -0.33520 -0.26291 0.26051 -0.02707 0.49157 -0.22877 5.30893 5.14690 5.24713 -0.17304 0.16588 0.00606 0.31323 0.32474 -0.01523 0.32527 0.30753 0.01235 0.15924 0.67117 0.70502 4.15922 -0.22026 0.35451 -0.12474 0.07284 -0.07076 0.07830 -0.01898 0.73949 0.46349 0.51459 0.09035 -0.01969 0.02739 0.00929 0.02604 1.07374 6.58111 -0.11899 0.65027 -0.16645 0.09068 -0.09780 0.10511 -0.01063 0.74675 -0.29295 0.76001 0.21538 -0.02856 0.03841 0.01758 0.03365 0.98047 -0.00018 0.44512 -0.00404 0.21035 -0.26679 -0.36295 0.30868 0.09018 0.32009 -0.31335 -0.24578 0.24353 -0.02530 0.45953 -0.21386 4.96285 4.81138 4.90508 -0.16176 0.15507 0.00566 0.29281 0.30357 -0.01423 0.30406 0.28748 0.01155 0.14886 0.62742 0.65906 3.88808 -0.20590 0.33140 -0.11661 0.06810 -0.06615 0.07319 -0.01775 0.69129 0.43328 0.48104 0.08446 -0.01840 0.02560 0.00868 0.02434 1.00374 6.15210 -0.11124 0.60788 -0.15560 0.08476 -0.09142 0.09825 -0.00993 0.69807 -0.27385 0.71047 0.20134 -0.02670 0.03590 0.01643 0.03145 0.91655 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 53 54 55 56 57 58 59 60 61 62 63 64 -0.008244 -0.004692 -0.003110 -0.003958 -0.001638 -0.001228 0.001277 0.001343 0.003355 0.005632 0.001349 -0.001126 -0.002558 -0.004302 -0.011445 -0.057912 0.055559 -0.087277 -0.007639 -0.001431 -0.001368 -0.001379 -0.000103 0.000885 0.000971 -0.000093 -0.000963 -0.002105 -0.006866 -0.001237 0.103723 0.001641 0.001557 0.004898 0.000807 0.002642 0.001453 0.005201 0.009960 0.028409 -0.006143 -0.000036 0.000842 0.000860 0.001421 0.003607 0.019173 -0.007071 -0.010773 -0.003245 0.000460 -0.000289 0.000802 0.000628 0.002674 0.002462 0.015944 -0.009640 -0.002078 -0.000357 0.000197 0.000722 0.002191 0.011947 0.000928 -0.002523 -0.000908 0.000158 -0.000447 0.001186 0.003447 0.001409 -0.000024 -0.008665 -0.008212 -0.004320 -0.003029 -0.003896 -0.002615 -0.087125 0.047650 -0.017349 -0.011020 -0.001863 -0.000469 0.000834 0.001578 0.000558 -0.000696 -0.001813 -0.001320 -0.001044 0.000115 -0.007927 -0.041076 0.013765 -0.000353 0.000485 -0.001253 0.000534 -0.001737 -0.000924 -0.005455 -0.007095 0.015515 0.002207 0.000041 -0.000295 -0.000738 -0.001687 -0.007779 0.073149 0.003028 0.004478 0.000880 0.001086 -0.000306 0.000589 -0.000828 0.002859 -0.004775 0.000857 0.001006 0.000584 0.000152 -0.000001 -0.000506 -0.004394 0.007317 0.007215 0.004018 0.003800 0.002085 0.000042 -0.004724 -0.002751 -0.003331 0.003033 0.006864 0.005446 0.005587 0.008198 0.014061 0.145036 -0.103209 0.104626 0.018659 0.003295 0.001838 0.000545 -0.001475 -0.001443 -0.000274 0.001906 0.002283 0.003149 0.006750 0.009164 -0.062647 -0.015407 -0.001205 -0.005382 0.000446 -0.003175 0.000284 -0.004277 -0.004505 -0.021314 -0.009373 -0.002172 -0.000882 -0.000565 -0.000683 -0.001920 -0.011394 -0.066078 0.007745 -0.001233 -0.001340 -0.000796 -0.000495 -0.001217 -0.001846 -0.005321 -0.011169 0.008783 0.001072 -0.000227 -0.000349 -0.000721 -0.001685 -0.007554 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 53 54 55 56 57 58 59 60 61 62 63 64 -0.090150 0.001066 -0.001247 -0.001734 -0.015258 -0.016607 -0.008167 -0.004936 -0.007288 -0.012063 -0.013422 0.000633 -0.001534 0.001336 -0.003559 0.014286 -0.143808 0.000251 -0.002018 0.000282 -0.000177 -0.001859 -0.003120 -0.002321 -0.002531 -0.001146 0.000011 -0.000177 -0.004112 -0.000711 -0.092421 -0.013906 -0.006474 -0.003213 -0.001441 -0.000666 -0.000311 0.000554 -0.004824 -0.000517 -0.007937 -0.003002 -0.001270 -0.000366 0.000085 0.001134 0.008744 0.127484 0.007047 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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) GINC-N203 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_4_VAC/Ni_31a_4_VAC.com auto generated 2 3 Version=ES64L-G09RevE.01 State=3-A HF=-1715.5401925 S2=2.004807 S2-1=0. 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