Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 159 C1[X(C26H19N4NiO5)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 506.9953999999998 0 2 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;33,34,32,35,30,29,37,31,36,28;48,47,49,46,50,45;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2,15.1,16-1,17.1,18.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:55NiO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1N2NHHHHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s32;s33;s34;s31s35;s28s36;s29;s30;s32;s33;s34;s35;s37;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418636/Gau-40365.inp" -scrdir="/localscratch/418636/" chk=Ni_oct_desorbed_5_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_oct_desorbed_5_OH/Ni_oct_desorbed_5_ 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 58 16 12 16 12 12 12 12 12 12 12 12 12 12 12 16 16 14 14 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 1 1 1 1 1 57.9353471 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 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 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 (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= 23220 NPrTT= 129480 LenC2= 18647 LenP2D= 57633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 650 RedAO= T EigKep= 2.33D-04 NBF= 650 NBsUse= 650 1.00D-06 EigRej= -1.00D+00 NBFU= 650 (5D, 7F) 20 21 22 23 24 25 27 38 39 40 41 42 43 44 51 52 53 54 55 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 29 30 31 32 33 34 35 36 37 46 47 48 49 50 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 16 17 26 6-31+g(d) 18 19 28 45 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 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 8 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 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 8 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 6 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 1 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 7 No pseudopotential on this center. 46 6 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 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 508 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 55 55 55 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 C26H19N4NiO5(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 0 506.9953999999998 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;33,34,32,35,30,29,37,31,36,28;48,47,49,46,50,45;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2,15.1,16-1,17.1,18.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:55NiO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1N2NHHHHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s32;s33;s34;s31s35;s28s36;s29;s30;s32;s33;s34;s35;s37;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1467158 0.0960529 0.0870640 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= 665 672 673 673 673 MxSgAt= 55 MxSgA2= 55. 1 open 1 1 1 -1766.71834148621 -1766.72315896233 -0.004817476124 -1766.71021531926 0.012943643068 -1766.68721544176 0.022999877501 -1766.73619213215 -0.048976690384 -1766.73716103487 -0.000968902724 -1766.73724090215 -0.000079867280 -1766.73726725046 -0.000026348307 -1766.73726824019 -0.000000989737 -1766.73726842366 -0.000000183462 -1766.73726846635 -0.000000042698 -1766.73726847058 -0.000000004221 -1766.73726847296 -0.000000002386 -1766.73726847356 -0.000000000596 -1766.73726847369 -0.000000000135 -1766.73726847378 -0.000000000089 -1766.73726847380 -0.000000000015 -1766.73726847 17 0.7835 1.692340078466e+03 -1.279190027940e+04 5.002547267986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1466957 IEndB= 1466957 NGot= 13421772800 MDV= 13420786858 LenX= 13420786858 LenY= 13420310068 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. 0.7835 alpha 126 127 128 129 130 131 132 133 134 135 136 O O O O O O V V V V V -0.245745 -0.235626 -0.227250 -0.220522 -0.218316 -0.214704 -0.166002 -0.110722 -0.095344 -0.090669 -0.076995 2.057799 2.518682 2.978256 2.220730 1.606801 4.693314 6.133230 1.708584 1.595208 1.512836 1.649915 beta 126 127 128 129 130 131 132 133 134 135 136 O O O O O V V V V V V -0.244483 -0.233113 -0.224392 -0.220406 -0.218189 -0.143802 -0.132994 -0.109748 -0.095078 -0.090507 -0.076614 2.482013 2.273255 3.482594 2.220338 1.805807 7.518781 7.223385 1.748242 1.594928 1.521675 1.661764 1.692340078466D+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 Ni O C O C C C C C C C C C C C O O N N 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 H H H H H 61 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 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 1 1 1 1 1 0.00000 0.00460 -0.00633 0.06904 -0.00174 -0.00082 0.00058 -0.00034 -0.00006 -0.00284 0.00247 -0.00107 0.00442 -0.00022 0.00206 0.00012 0.00088 0.11502 0.00905 0.00010 -0.00007 -0.00006 0.00058 0.00021 0.00045 -0.01213 0.00139 0.02598 -0.00071 0.00059 -0.00013 0.00005 -0.00015 0.00013 -0.00001 0.00077 -0.00086 0.00015 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00007 0.02550 -0.00094 0.00049 -0.00022 0.00094 -0.00021 0.00006 -0.00002 -0.00006 -0.00001 0.00020 -0.00034 -2.78734 -7.11306 -41.85476 -1.96105 -0.92576 0.64789 -0.38018 -0.06187 -3.19073 2.77627 -1.20721 4.96559 -0.24812 2.31849 -0.07249 -0.53100 37.16414 2.92490 0.43369 -0.33032 -0.25512 2.60276 0.94787 2.01575 7.35392 6.22869 8.39539 -0.79826 0.66465 -0.14491 0.05550 -0.17346 0.14821 -0.00714 0.86258 -0.96253 0.66239 -0.23987 -0.04756 0.04335 -0.07336 0.05514 0.32960 8.23886 -1.05643 0.54628 -0.24801 1.05829 -0.23232 0.25564 -0.10158 -0.28069 -0.05272 0.88136 -0.00012 -0.99459 -2.53812 -14.93482 -0.69975 -0.33033 0.23118 -0.13566 -0.02208 -1.13853 0.99064 -0.43076 1.77185 -0.08854 0.82729 -0.02587 -0.18947 13.26109 1.04368 0.15475 -0.11787 -0.09103 0.92873 0.33822 0.71927 2.62406 2.22255 2.99569 -0.28484 0.23716 -0.05171 0.01981 -0.06189 0.05289 -0.00255 0.30779 -0.34345 0.23636 -0.08559 -0.01697 0.01547 -0.02618 0.01968 0.11761 2.93983 -0.37696 0.19493 -0.08849 0.37763 -0.08290 0.09122 -0.03625 -0.10016 -0.01881 0.31449 -0.00011 -0.92976 -2.37266 -13.96124 -0.65414 -0.30880 0.21611 -0.12681 -0.02064 -1.06431 0.92607 -0.40268 1.65634 -0.08276 0.77336 -0.02418 -0.17712 12.39662 0.97564 0.14466 -0.11018 -0.08510 0.86819 0.31617 0.67238 2.45300 2.07767 2.80040 -0.26627 0.22170 -0.04834 0.01851 -0.05786 0.04944 -0.00238 0.28772 -0.32107 0.22095 -0.08001 -0.01586 0.01446 -0.02447 0.01839 0.10994 2.74819 -0.35239 0.18222 -0.08273 0.35301 -0.07749 0.08527 -0.03388 -0.09363 -0.01758 0.29399 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 -0.154040 -0.045738 -0.016482 -0.166551 -0.007719 -0.001728 -0.002527 -0.001669 -0.006184 -0.015377 -0.002356 -0.005915 -0.002822 -0.015922 -0.004685 -0.002592 -0.006411 -0.060653 -0.012689 -0.001307 -0.000694 -0.000940 -0.001242 -0.000772 -0.001429 0.077955 -0.012456 0.043166 0.003409 0.001325 0.002876 0.000624 0.001249 0.000642 0.001957 0.002977 0.010612 -0.000252 0.000917 0.000703 0.000485 0.000630 0.001376 0.007035 0.032088 0.009326 0.002111 0.002819 0.000806 0.001991 0.008936 0.002189 0.000921 0.000190 -0.003623 1.708624 -0.008547 0.009071 0.396525 0.003100 0.000930 -0.000500 -0.000630 -0.000585 -0.002746 0.001065 0.003967 0.006219 0.020197 0.002851 0.002256 -0.000638 0.074415 -0.011810 0.000058 -0.000458 -0.001126 -0.000619 0.000732 0.002556 0.154046 -0.005812 -0.018700 -0.002895 -0.000592 -0.001533 -0.000162 -0.000803 -0.000215 -0.001406 -0.001188 -0.005509 -0.001375 -0.000553 -0.000343 -0.000240 -0.000326 -0.000838 -0.004496 -0.015020 -0.004692 -0.000419 -0.001649 -0.000935 -0.001277 -0.004221 -0.000978 -0.000459 -0.000332 -0.001015 -1.554584 0.054285 0.007411 -0.229975 0.004618 0.000799 0.003026 0.002299 0.006768 0.018122 0.001291 0.001948 -0.003397 -0.004275 0.001834 0.000336 0.007048 -0.013761 0.024499 0.001249 0.001152 0.002065 0.001861 0.000041 -0.001127 -0.232001 0.018268 -0.024466 -0.000514 -0.000733 -0.001343 -0.000461 -0.000447 -0.000427 -0.000551 -0.001789 -0.005102 0.001627 -0.000364 -0.000360 -0.000244 -0.000304 -0.000538 -0.002539 -0.017068 -0.004634 -0.001692 -0.001170 0.000129 -0.000713 -0.004715 -0.001210 -0.000462 0.000142 0.004638 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 -0.756129 0.004654 -0.003031 -0.179209 -0.000611 -0.000524 -0.000241 -0.000356 -0.002103 -0.004250 -0.002050 -0.002022 -0.002713 -0.003175 -0.001255 0.001325 -0.002022 -0.055527 0.002413 0.000161 0.000073 -0.000019 -0.000455 -0.000362 -0.000642 -0.002117 0.011789 0.010141 0.003242 0.000696 0.000666 0.000358 0.000081 -0.000123 -0.000000 0.000144 -0.001472 0.003330 0.000935 0.000295 0.000053 -0.000091 -0.000386 -0.001960 0.018173 0.000162 0.001026 0.000832 0.000802 0.004131 -0.001624 0.000114 0.000463 0.000959 0.002309 0.125556 -0.017940 -0.004613 -0.022269 -0.002031 -0.000396 -0.001464 -0.001466 -0.003951 -0.005128 -0.001948 -0.002583 -0.000871 -0.001334 0.000199 -0.001593 0.003831 -0.036765 -0.010333 -0.000334 -0.000412 -0.000897 -0.001021 -0.000292 -0.000032 0.166587 0.000512 0.012301 0.005007 0.001683 0.000524 0.000230 0.000022 -0.000210 -0.000888 -0.000646 -0.003721 0.005653 0.001301 0.000338 -0.000002 -0.000256 -0.001102 -0.008326 0.022825 -0.001483 -0.000370 0.001249 0.002699 0.005838 -0.003585 0.000053 0.000544 0.001434 0.005721 0.879181 -0.049212 -0.012213 0.107684 -0.005830 -0.001402 -0.001264 0.000197 0.000108 0.004520 0.006482 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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) GINC-N244 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_oct_desorbed_5_OH/Ni_oct_desorbed_5_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1766.7372685 S2=0.783469 S2-1=0. 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