Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 183 C1[X(C32H24N6Ni)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 527.0759999999998 2 3 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;52,53,51,54,49,48,56,50,55,47;36,37,35,38,33,32,34,39,31,40;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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:63NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/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;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/409008/Gau-11725.inp" -scrdir="/localscratch/409008/" chk=Ni_31a_2_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_2_VAC/Ni_31a_2_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 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 14 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 14.0030740 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 2 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 (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= 28680 NPrTT= 158974 LenC2= 21421 LenP2D= 64737. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 705 RedAO= T EigKep= 5.58D-05 NBF= 705 NBsUse= 705 1.00D-06 EigRej= -1.00D+00 NBFU= 705 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 57 58 59 60 61 62 63 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 48 49 50 51 52 53 54 55 56 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 16 17 18 31 40 47 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 7 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 7 No pseudopotential on this center. 48 6 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 1 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. 0.10000e-02 0.10000e-05 F 1 563 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 63 63 63 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 C32H24N6Ni(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 0 527.0759999999998 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;52,53,51,54,49,48,56,50,55,47;36,37,35,38,33,32,34,39,31,40;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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:63NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/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;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1089119 0.0731792 0.0691329 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= 697 700 701 702 703 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1731.53875022393 -1731.54856787198 -0.009817648049 -1731.54836146089 0.000206411092 -1731.54900265467 -0.000641193779 -1731.54903969091 -0.000037036241 -1731.54904130381 -0.000001612897 -1731.54904203629 -0.000000732480 -1731.54904217110 -0.000000134811 -1731.54904223673 -0.000000065628 -1731.54904231393 -0.000000077204 -1731.54904237331 -0.000000059382 -1731.54904244258 -0.000000069270 -1731.54904245059 -0.000000008006 -1731.54904245353 -0.000000002946 -1731.54904245427 -0.000000000732 -1731.54904245458 -0.000000000311 -1731.54904245464 -0.000000000060 -1731.54904245462 0.000000000014 -1731.54904245463 -0.000000000005 -1731.54904245 19 2.0050 1.656877009500e+03 -1.298364598195e+04 5.090417634818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1719932 IEndB= 1719932 NGot= 13421772800 MDV= 13420617345 LenX= 13420617345 LenY= 13420057093 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. 2.0050 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 -0.283627 -0.279394 -0.274203 -0.255248 -0.253218 -0.252013 -0.238138 -0.095267 -0.089151 -0.078026 -0.067610 -0.049290 2.472012 2.108954 1.316566 4.226492 1.324233 1.336298 1.222867 1.694381 1.628851 1.459701 1.474907 1.493104 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 -0.280125 -0.272674 -0.253302 -0.251940 -0.238087 -0.103412 -0.094290 -0.077548 -0.074236 -0.066803 -0.060864 -0.048722 1.446740 1.540096 1.259419 1.275759 1.230164 4.219199 1.718614 1.462337 4.502374 1.640268 7.502922 1.556325 1.656877009500D+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 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 N 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 14 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 0.00247 -0.00012 0.00131 -0.00141 -0.00175 0.00172 0.00051 0.00166 -0.00198 -0.00146 0.00114 -0.00004 0.00241 -0.00099 0.09094 0.09089 0.09303 -0.00127 0.00021 0.00002 0.00039 0.00042 -0.00002 0.00041 0.00040 0.00001 0.00021 0.00090 0.00085 0.09063 0.00134 0.00162 -0.00074 0.00055 -0.00045 0.00031 -0.00046 0.00577 0.02618 0.00039 0.00020 -0.00001 0.00005 0.00000 0.00005 0.11508 -0.00065 0.00326 -0.00083 0.00045 -0.00049 0.00053 -0.00005 0.00377 -0.00140 0.00096 0.00027 -0.00004 0.00005 0.00002 0.00004 0.00122 -0.00047 1.38716 -0.06869 0.73725 -0.79369 -0.98139 0.96400 0.28843 0.93240 -1.11108 -0.82346 0.64002 -0.02361 1.35203 -0.55583 14.69190 14.68269 15.02896 -0.71428 0.45868 0.03415 0.88061 0.94466 -0.04976 0.92641 0.88566 0.02320 0.46950 2.00406 1.90569 14.64141 0.75378 0.90961 -0.41608 0.31179 -0.25128 0.17222 -0.25782 3.24468 4.22971 0.87428 0.44493 -0.02877 0.10402 0.01077 0.10432 18.59086 -0.36698 1.83096 -0.46914 0.25570 -0.27572 0.29680 -0.02757 2.12147 -0.78723 2.14561 0.59341 -0.08040 0.10842 0.04999 0.09470 2.72756 -0.00017 0.49497 -0.02451 0.26307 -0.28321 -0.35019 0.34398 0.10292 0.33270 -0.39646 -0.29383 0.22838 -0.00842 0.48244 -0.19833 5.24243 5.23915 5.36271 -0.25487 0.16367 0.01219 0.31422 0.33708 -0.01776 0.33057 0.31602 0.00828 0.16753 0.71510 0.68000 5.22442 0.26897 0.32457 -0.14847 0.11125 -0.08966 0.06145 -0.09200 1.15778 1.50927 0.31197 0.15876 -0.01026 0.03712 0.00384 0.03722 6.63368 -0.13095 0.65333 -0.16740 0.09124 -0.09838 0.10590 -0.00984 0.75699 -0.28090 0.76561 0.21174 -0.02869 0.03869 0.01784 0.03379 0.97326 -0.00016 0.46271 -0.02291 0.24592 -0.26475 -0.32736 0.32155 0.09621 0.31101 -0.37062 -0.27468 0.21349 -0.00787 0.45099 -0.18540 4.90069 4.89762 5.01312 -0.23826 0.15300 0.01139 0.29374 0.31510 -0.01660 0.30902 0.29542 0.00774 0.15661 0.66848 0.63567 4.88385 0.25143 0.30341 -0.13879 0.10400 -0.08382 0.05745 -0.08600 1.08231 1.41088 0.29163 0.14841 -0.00960 0.03470 0.00359 0.03480 6.20124 -0.12241 0.61074 -0.15649 0.08529 -0.09197 0.09900 -0.00920 0.70764 -0.26259 0.71570 0.19794 -0.02682 0.03616 0.01668 0.03159 0.90982 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 -0.072693 -0.004232 -0.003143 -0.001422 -0.002218 0.002109 0.001540 0.000392 -0.000157 -0.004168 -0.005492 -0.004217 -0.003411 -0.004493 -0.008750 -0.086809 0.027144 -0.062515 -0.012288 -0.002144 -0.001060 -0.000543 0.000314 0.000418 -0.000645 -0.001726 -0.001394 -0.001470 -0.002190 -0.007378 0.081761 -0.001269 0.001556 0.005058 0.000784 0.003166 0.001766 0.005689 0.013608 0.032589 -0.006465 -0.000235 0.000801 0.000872 0.001585 0.004399 0.026027 -0.008954 -0.001967 0.001519 -0.000042 0.001243 0.000831 0.003354 0.004302 0.019176 -0.009758 -0.001770 -0.000110 0.000335 0.000890 0.002512 0.013056 0.057671 -0.003990 -0.002656 -0.004517 -0.005937 -0.006442 0.001328 0.002319 0.005009 0.005125 0.004311 0.001056 -0.000381 -0.002465 -0.010378 -0.008950 0.074325 -0.090503 -0.000982 -0.000873 -0.001300 -0.001676 -0.000298 0.000990 0.002278 0.001478 -0.000293 -0.001857 -0.007938 0.001541 -0.021113 0.019476 0.000161 0.001837 -0.001443 0.000963 -0.001764 -0.001106 -0.006078 -0.000825 0.015534 0.002407 0.000103 -0.000276 -0.000829 -0.002070 0.044315 0.000453 0.003525 -0.000352 0.000996 -0.000947 0.000506 -0.001739 0.001275 -0.009159 0.000126 0.000620 0.000351 0.000012 -0.000174 -0.000899 -0.006157 0.015022 0.008222 0.005799 0.005939 0.008154 0.004332 -0.002868 -0.002711 -0.004852 -0.000957 0.001181 0.003161 0.003792 0.006959 0.019128 0.095759 -0.101470 0.153019 0.013270 0.003017 0.002360 0.002219 -0.000016 -0.001408 -0.001634 0.000248 0.001687 0.003327 0.010128 0.005837 -0.060648 -0.018207 -0.001717 -0.006895 0.000660 -0.004129 -0.000001 -0.004583 -0.007530 -0.031764 -0.009070 -0.002172 -0.000904 -0.000597 -0.000756 -0.002329 -0.070342 0.008502 -0.001557 -0.001167 -0.000955 -0.000296 -0.001337 -0.001615 -0.005577 -0.010017 0.009631 0.001150 -0.000242 -0.000347 -0.000716 -0.001613 -0.006899 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 0.083000 -0.001329 0.001554 -0.000592 0.013805 0.012422 0.007320 0.004720 0.007989 0.016501 0.015519 0.001440 0.001149 -0.001296 0.002206 -0.005773 0.142780 -0.013526 0.003335 0.000169 0.000001 0.001143 0.002516 0.002297 0.002978 0.001676 0.000111 -0.000275 0.001095 0.003987 0.108842 0.012865 0.006587 0.003556 0.001654 0.000738 0.000312 -0.000213 0.007495 0.017732 0.006050 0.002854 0.001326 0.000361 -0.000069 -0.001419 -0.133714 -0.009181 -0.004483 -0.005417 -0.000511 -0.002799 -0.000673 -0.004284 -0.007666 -0.020495 -0.000766 -0.001309 -0.001011 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N145 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_2_VAC/Ni_31a_2_VAC.com auto generated 2 3 Version=ES64L-G09RevE.01 State=3-A HF=-1731.5490425 S2=2.005042 S2-1=0. 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