Gaussian 09 9-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 180 C1[X(C31H23N4NiO3)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 535.0500999999998 0 2 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;34,35,33,36,31,30,38,32,37,29;51,52,50,53,48,47,55,49,54,46;1;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:62NiOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s38;s1;s46;s47;s48;s49;s50;s51;s52;s49s53;s46s54;s47;s48;s50;s51;s52;s53;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/419212/Gau-70286.inp" -scrdir="/localscratch/419212/" chk=Ni_3a1_10_OH_LSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=-53,75=-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_3a1_10_OH/Ni_3a1_10_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 53 54 55 56 57 58 59 60 61 62 58 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 0 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 (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= 28203 NPrTT= 156729 LenC2= 20662 LenP2D= 62651. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 704 RedAO= T EigKep= 2.94D-04 NBF= 704 NBsUse= 704 1.00D-06 EigRej= -1.00D+00 NBFU= 704 (5D, 7F) 19 20 21 22 23 24 25 26 28 39 40 41 42 43 44 45 56 57 58 59 60 61 62 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 30 31 32 33 34 35 36 37 38 47 48 49 50 51 52 53 54 55 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 16 27 6-31+g(d) 10 18 29 46 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 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 7 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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 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 8 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 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 1 No pseudopotential on this center. 40 1 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 7 No pseudopotential on this center. 47 6 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 1 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. 0.10000e-02 0.10000e-05 F 1 559 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 62 62 62 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 C31H23N4NiO3(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 0 0 0 0 0 0 0 0 0 0 535.0500999999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;34,35,33,36,31,30,38,32,37,29;51,52,50,53,48,47,55,49,54,46;1;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:62NiOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s38;s1;s46;s47;s48;s49;s50;s51;s52;s49s53;s46s54;s47;s48;s50;s51;s52;s53;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1181644 0.0680877 0.0591477 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 701 707 707 708 MxSgAt= 62 MxSgA2= 62. 1 open 1 1 1 -1809.17144349689 -1809.17611963361 -0.004676136724 -1809.18479056909 -0.008670935477 -1809.18901519570 -0.004224626613 -1809.18970018565 -0.000684989948 -1809.18974346095 -0.000043275299 -1809.18975238352 -0.000008922569 -1809.18975855010 -0.000006166576 -1809.18975911181 -0.000000561709 -1809.18975953800 -0.000000426195 -1809.18975967644 -0.000000138441 -1809.18975971335 -0.000000036907 -1809.18975972374 -0.000000010392 -1809.18975972745 -0.000000003707 -1809.18975972901 -0.000000001567 -1809.18975972955 -0.000000000536 -1809.18975972981 -0.000000000259 -1809.18975972987 -0.000000000060 -1809.18975972992 -0.000000000051 -1809.18975972988 0.000000000037 -1809.18975973026 -0.000000000374 -1809.18975973 21 1.7641 1.735160473482e+03 -1.332010389660e+04 5.230123375405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1715396 IEndB= 1715396 NGot= 13421772800 MDV= 13420620385 LenX= 13420620385 LenY= 13420061629 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. 1.7641 alpha 135 136 137 138 139 140 141 142 143 144 145 O O O O O O V V V V V -0.215153 -0.214612 -0.212890 -0.202871 -0.182953 -0.179008 -0.161109 -0.083837 -0.082605 -0.067023 -0.054712 1.308835 1.249083 1.399072 4.210116 1.816111 5.480552 1.694782 1.470390 1.508581 1.635302 1.469739 beta 135 136 137 138 139 140 141 142 143 144 145 O O O O O V V V V V V -0.214875 -0.208479 -0.193990 -0.190286 -0.176820 -0.099138 -0.083479 -0.081995 -0.073102 -0.071835 -0.054183 1.251815 5.528633 2.665407 5.855308 2.489426 8.030484 1.513473 1.552216 7.853499 1.663037 1.501464 1.735160473482D+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 Ni O C C C C C C C N C C C C C O C N H H H H H H H H O 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 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 17 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 0.07677 -0.00380 0.00647 0.00039 -0.00644 0.00295 -0.00407 -0.00018 0.00529 0.01979 -0.05014 0.00938 -0.02372 0.00212 -0.07743 -0.02309 0.06228 0.00020 0.00061 0.00082 -0.00008 0.00055 0.00601 0.00008 0.00337 0.05588 -0.00192 0.09948 -0.00204 0.00266 -0.00086 0.00047 -0.00059 0.00056 -0.00013 0.00391 -0.00124 0.00067 0.00024 -0.00004 0.00006 0.00003 0.00005 0.00125 0.09520 -0.00199 0.00261 -0.00089 0.00047 -0.00058 0.00054 -0.00015 0.00398 -0.00087 0.00067 0.00024 -0.00004 0.00006 0.00003 0.00005 0.00136 -0.00044 -46.53512 -4.27285 7.27720 0.43545 -7.24028 3.31492 -4.57878 -0.20443 1.70763 22.24609 -56.36974 10.54547 -26.66910 2.38310 46.93530 -25.95377 20.12176 0.87626 2.74602 3.64371 -0.36868 2.46136 26.84423 0.37516 15.06711 -33.87455 -8.58166 32.14390 -2.29161 2.99109 -0.96608 0.52729 -0.66192 0.62716 -0.14162 4.39036 -1.39004 3.00720 1.08062 -0.17408 0.28797 0.12359 0.24529 5.57946 30.76049 -2.23601 2.93637 -0.99787 0.52731 -0.64786 0.60901 -0.17114 4.47447 -0.97413 2.99914 1.05736 -0.17092 0.28157 0.11752 0.24079 6.08821 -0.00016 -16.60489 -1.52466 2.59669 0.15538 -2.58351 1.18285 -1.63382 -0.07294 0.60932 7.93796 -20.11413 3.76289 -9.51620 0.85035 16.74768 -9.26095 7.17994 0.31267 0.97985 1.30017 -0.13155 0.87828 9.57869 0.13387 5.37632 -12.08728 -3.06215 11.46974 -0.81770 1.06730 -0.34472 0.18815 -0.23619 0.22379 -0.05053 1.56659 -0.49600 1.07304 0.38559 -0.06212 0.10275 0.04410 0.08753 1.99089 10.97611 -0.79786 1.04777 -0.35606 0.18816 -0.23117 0.21731 -0.06107 1.59660 -0.34759 1.07017 0.37729 -0.06099 0.10047 0.04194 0.08592 2.17242 -0.00015 -15.52245 -1.42527 2.42741 0.14525 -2.41510 1.10574 -1.52732 -0.06819 0.56960 7.42050 -18.80292 3.51759 -8.89585 0.79492 15.65593 -8.65725 6.71190 0.29229 0.91597 1.21541 -0.12298 0.82102 8.95427 0.12514 5.02585 -11.29933 -2.86253 10.72205 -0.76440 0.99772 -0.32225 0.17588 -0.22079 0.20920 -0.04724 1.46447 -0.46367 1.00309 0.36046 -0.05807 0.09606 0.04123 0.08182 1.86111 10.26060 -0.74585 0.97947 -0.33285 0.17589 -0.21610 0.20314 -0.05709 1.49252 -0.32493 1.00040 0.35270 -0.05701 0.09392 0.03920 0.08032 2.03081 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 -0.039643 -0.308072 -0.045359 -0.019201 -0.015524 -0.039727 0.008589 -0.048308 -0.046174 -0.012501 0.054912 -0.295045 0.010582 -0.163595 -0.078269 -1.003848 -0.188432 -0.250731 -0.002998 -0.000506 -0.000333 -0.000272 0.000052 0.001076 0.003283 0.002222 -0.197987 0.004773 0.154269 0.016361 0.007161 0.005983 0.000761 0.002420 0.000367 0.002591 0.008225 0.016094 0.006960 0.002644 0.001219 0.000407 0.000395 0.000673 0.003507 0.151906 0.015683 0.006948 0.005858 0.000780 0.002371 0.000418 0.002627 0.008431 0.016770 0.006176 0.002488 0.001186 0.000417 0.000429 0.000778 0.003968 0.292036 0.210402 0.041186 0.019296 0.011359 0.020455 -0.003241 0.027148 0.021128 0.000087 -0.029348 0.147539 -0.007427 0.075733 0.036218 0.496696 0.080203 0.044018 0.005178 0.002083 -0.000548 -0.000017 -0.002398 0.000684 -0.003437 -0.011542 0.187554 -0.011756 -0.088981 -0.000750 -0.005285 -0.000132 -0.001632 0.001356 -0.000904 0.002211 -0.004636 0.007548 0.002119 -0.000782 -0.000596 -0.000026 0.000093 0.001015 0.008303 -0.087504 -0.001024 -0.005162 -0.000260 -0.001578 0.001214 -0.000877 0.002031 -0.004705 0.005966 0.002121 -0.000785 -0.000595 -0.000042 0.000076 0.000954 0.007664 -0.252393 0.097671 0.004173 -0.000095 0.004165 0.019271 -0.005348 0.021160 0.025045 0.012413 -0.025564 0.147506 -0.003155 0.087862 0.042051 0.507152 0.108229 0.206713 -0.002180 -0.001577 0.000881 0.000288 0.002345 -0.001761 0.000154 0.009321 0.010433 0.006983 -0.065288 -0.015611 -0.001876 -0.005851 0.000870 -0.003775 0.000538 -0.004802 -0.003588 -0.023643 -0.009079 -0.001863 -0.000623 -0.000381 -0.000488 -0.001687 -0.011810 -0.064402 -0.014659 -0.001785 -0.005598 0.000799 -0.003585 0.000459 -0.004659 -0.003725 -0.022736 -0.008297 -0.001703 -0.000590 -0.000374 -0.000505 -0.001732 -0.011631 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 0.020262 0.000034 0.000917 0.000212 0.000330 0.000683 -0.000094 0.001061 0.001340 0.000337 -0.001059 0.006067 -0.000428 0.003378 0.001356 0.021163 0.004077 0.005196 -0.000007 0.000050 -0.000051 0.000041 0.000017 -0.000502 -0.000023 -0.000036 0.056894 -0.008786 -0.027148 0.011158 0.001394 -0.000794 -0.000254 -0.000532 -0.001007 -0.002643 -0.004382 -0.015733 0.012528 0.001921 0.000108 -0.000237 -0.000712 -0.002133 -0.014183 0.025458 -0.010993 -0.001468 0.000820 0.000219 0.000592 0.000979 0.002693 0.004283 0.015812 -0.012144 -0.001866 -0.000110 0.000240 0.000724 0.002207 0.014394 0.015854 0.005518 0.001219 0.000401 0.000496 0.001415 -0.000293 0.001648 0.001669 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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)|(A) GINC-N149 CRAIGMI 2019-10-09T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_3a1_10_OH/Ni_3a1_10_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1809.1897597 S2=1.764143 S2-1=0. 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