Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 174 C1[X(C29H20N5NiO5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 557.0341999999999 0 2 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;49,50,48,51,46,45,53,47,52,44;33,34,32,35,30,29,31,36,28,37;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;;/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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:60NiO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1N2NHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/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;s1;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423315/Gau-64912.inp" -scrdir="/localscratch/423315/" chk=Ni_oct_desorbed_2_OH_LSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 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=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ni_oct_desorbed_2_OH/Ni_oct_desorbed_2_ 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 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 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 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 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 0 0 2 2 1 1 1 1 1 1 0 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 (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= 27730 NPrTT= 156180 LenC2= 21118 LenP2D= 64755. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 715 RedAO= T EigKep= 3.48D-05 NBF= 715 NBsUse= 715 1.00D-06 EigRej= -1.00D+00 NBFU= 715 (5D, 7F) 20 21 22 23 24 25 27 38 39 40 41 42 43 54 55 56 57 58 59 60 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 29 30 31 32 33 34 35 36 45 46 47 48 49 50 51 52 53 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 37 44 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 7 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 7 No pseudopotential on this center. 45 6 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 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 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. 0.10000e-02 0.10000e-05 F 1 558 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 60 60 60 1.00e+00 60 T C29H20N5NiO5(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 0 557.0341999999999 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;49,50,48,51,46,45,53,47,52,44;33,34,32,35,30,29,31,36,28,37;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;;/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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:60NiO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1N2NHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/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;s1;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1254917 0.0708788 0.0648894 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= 703 706 707 707 710 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -1936.38649582911 -1935.18316279319 1.203333035926 -1936.36021679280 -1.177053999610 -1936.41856076502 -0.058343972229 -1936.42719956499 -0.008638799964 -1936.43506997768 -0.007870412687 -1936.43622428628 -0.001154308600 -1936.43658136859 -0.000357082310 -1936.43663581403 -0.000054445442 -1936.43666803308 -0.000032219054 -1936.43669623500 -0.000028201921 -1936.43671648094 -0.000020245941 -1936.43672316796 -0.000006687013 -1936.43672691491 -0.000003746951 -1936.43672866306 -0.000001748153 -1936.43672934080 -0.000000677739 -1936.43672963226 -0.000000291458 -1936.43672980928 -0.000000177020 -1936.43672994221 -0.000000132932 -1936.43673008375 -0.000000141543 -1936.43673026118 -0.000000177428 -1936.43673033194 -0.000000070758 -1936.43673034676 -0.000000014826 -1936.43673034978 -0.000000003019 -1936.43673035076 -0.000000000973 -1936.43673035110 -0.000000000347 -1936.43673035123 -0.000000000125 -1936.43673035130 -0.000000000071 -1936.43673035129 0.000000000007 -1936.43673035125 0.000000000038 -1936.43673035 30 0.8732 1.860428852633e+03 -1.446095718441e+04 5.695522654716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1770169 IEndB= 1770169 NGot= 13421772800 MDV= 13420583696 LenX= 13420583696 LenY= 13420006856 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. 0.8732 alpha 139 140 141 142 143 144 145 146 147 148 149 O O O O O O V V V V V -0.227996 -0.212292 -0.207150 -0.195886 -0.190206 -0.175823 -0.135472 -0.108051 -0.105577 -0.086917 -0.078532 2.585665 3.102277 3.163952 2.400723 2.461730 2.395839 5.496827 1.738949 1.646579 1.593151 1.492352 beta 139 140 141 142 143 144 145 146 147 148 149 O O O O O V V V V V V -0.217657 -0.210167 -0.196419 -0.192177 -0.176181 -0.107755 -0.105488 -0.099055 -0.092944 -0.086670 -0.078330 2.514385 3.336165 2.388036 2.318815 2.388394 1.929891 1.951684 6.960744 7.446041 1.608089 1.517312 1.860428852633D+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 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 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 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 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 0.00404 -0.00355 0.06384 -0.00212 0.00017 0.00032 0.00061 -0.00107 0.00023 0.00182 -0.00042 0.00311 0.00071 0.00162 0.00003 -0.00047 0.09038 0.03035 0.00021 0.00002 0.00006 0.00036 0.00005 0.00026 -0.00727 0.00327 0.04661 -0.00089 0.00076 -0.00045 0.00018 -0.00028 0.00027 -0.00018 0.00210 0.00048 0.00015 0.00006 -0.00002 0.00003 -0.00000 0.00003 0.04428 -0.00093 0.00123 -0.00023 0.00013 -0.00023 0.00026 0.00001 0.00142 -0.00133 0.00036 0.00006 -0.00002 0.00002 0.00000 0.00002 0.00030 -0.00050 -2.44970 -3.99133 -38.70066 -2.37784 0.18934 0.36409 0.69076 -1.20252 0.25808 2.04747 -0.47402 3.49283 0.79991 1.81680 -0.01992 0.28746 29.20114 9.80650 0.94805 0.10853 0.28190 1.62980 0.21603 1.18207 4.40853 14.59577 15.05935 -0.99749 0.85426 -0.50614 0.19773 -0.31784 0.30302 -0.20655 2.36424 0.15479 0.68403 0.25435 -0.10754 0.12593 -0.00718 0.11609 14.30858 -1.05051 1.37845 -0.25360 0.14967 -0.25857 0.28751 0.00687 1.59347 -1.49492 1.58931 0.26813 -0.07414 0.09254 0.00800 0.08149 1.36284 -0.00018 -0.87411 -1.42421 -13.80936 -0.84847 0.06756 0.12992 0.24648 -0.42909 0.09209 0.73059 -0.16914 1.24633 0.28543 0.64828 -0.00711 0.10257 10.41969 3.49920 0.33829 0.03873 0.10059 0.58155 0.07709 0.42179 1.57307 5.20813 5.37355 -0.35593 0.30482 -0.18060 0.07056 -0.11341 0.10812 -0.07370 0.84362 0.05523 0.24408 0.09076 -0.03837 0.04494 -0.00256 0.04142 5.10566 -0.37485 0.49187 -0.09049 0.05341 -0.09226 0.10259 0.00245 0.56859 -0.53343 0.56711 0.09568 -0.02645 0.03302 0.00285 0.02908 0.48629 -0.00017 -0.81713 -1.33137 -12.90915 -0.79316 0.06316 0.12145 0.23041 -0.40112 0.08609 0.68296 -0.15811 1.16508 0.26682 0.60602 -0.00665 0.09589 9.74045 3.27110 0.31624 0.03620 0.09403 0.54364 0.07206 0.39429 1.47053 4.86862 5.02326 -0.33273 0.28495 -0.16883 0.06596 -0.10602 0.10108 -0.06890 0.78863 0.05163 0.22817 0.08484 -0.03587 0.04201 -0.00240 0.03872 4.77283 -0.35041 0.45980 -0.08459 0.04993 -0.08625 0.09590 0.00229 0.53152 -0.49865 0.53014 0.08944 -0.02473 0.03087 0.00267 0.02718 0.45459 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 0.167740 -0.056570 -0.018292 -0.259459 -0.013015 -0.001540 -0.005288 -0.001531 -0.011698 -0.012270 -0.003131 -0.003748 -0.003296 -0.009695 -0.004392 -0.001718 0.011446 -0.059471 -0.027169 -0.001595 -0.000926 -0.001350 -0.001429 -0.000772 -0.001223 0.416634 -0.002015 0.069622 0.008408 0.002926 0.003628 0.000499 0.001666 0.000226 0.001761 0.003516 0.010198 0.005130 0.001923 0.000927 0.000398 0.000343 0.000513 0.075536 0.008918 0.003402 0.003603 0.000672 0.001435 0.000231 0.001411 0.003097 0.007018 0.004662 0.002002 0.000943 0.000411 0.000304 0.000320 0.000275 1.474525 -0.037112 -0.001417 0.486876 -0.000413 -0.002101 0.000454 -0.000888 0.004964 0.007188 0.006161 0.004213 0.007538 0.009563 -0.001288 0.001752 0.016348 0.143723 -0.032195 -0.001063 -0.000461 0.000205 0.001646 0.001396 0.001442 -0.053299 -0.019793 -0.040455 -0.000425 -0.002274 -0.000136 -0.000955 0.000377 -0.000565 0.000471 -0.002012 -0.001283 0.000617 -0.000677 -0.000460 -0.000125 -0.000052 0.000256 -0.038629 -0.002790 -0.002169 -0.000955 -0.000703 0.000033 -0.000355 -0.000083 -0.001560 0.002694 -0.000522 -0.000832 -0.000458 -0.000150 -0.000056 0.000138 0.002465 -1.642265 0.093682 0.019710 -0.227417 0.013428 0.003641 0.004834 0.002419 0.006734 0.005081 -0.003030 -0.000466 -0.004242 0.000132 0.005680 -0.000034 -0.027794 -0.084252 0.059363 0.002658 0.001386 0.001145 -0.000216 -0.000624 -0.000219 -0.363336 0.021808 -0.029166 -0.007983 -0.000651 -0.003492 0.000456 -0.002043 0.000339 -0.002231 -0.001504 -0.008916 -0.005748 -0.001246 -0.000467 -0.000273 -0.000292 -0.000769 -0.036907 -0.006128 -0.001233 -0.002648 0.000030 -0.001469 0.000124 -0.001329 -0.001537 -0.009712 -0.004140 -0.001170 -0.000485 -0.000261 -0.000248 -0.000458 -0.002740 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 -0.019054 -0.002296 -0.000438 -0.017061 -0.000708 0.000346 -0.000036 0.000076 -0.000033 -0.002864 -0.001447 -0.000763 -0.000292 -0.005115 0.000844 0.000861 -0.001087 -0.028160 0.001937 -0.000071 0.000009 -0.000014 -0.000274 -0.000296 -0.000241 -0.081143 -0.027046 -0.009929 0.005496 0.000471 -0.000348 -0.000092 -0.000295 -0.000662 -0.001299 -0.002461 -0.014292 0.007567 0.001180 0.000096 -0.000159 -0.000498 -0.001416 0.016764 -0.004500 -0.000401 0.000519 0.000114 0.000373 0.000555 0.001205 0.002162 0.008191 -0.006474 -0.000993 -0.000029 0.000175 0.000443 0.001126 0.006185 -0.051185 0.007169 0.002135 0.004810 0.001101 0.000370 0.000384 0.000015 0.000078 -0.003860 -0.000281 0.000449 0.000179 0.000772 -0.000703 0.000716 -0.005880 -0.004445 0.003508 0.000189 0.000060 0.000002 -0.000124 0.000001 0.000161 -0.103624 0.011703 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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)|Beta|Orbitals: 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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) GINC-N284 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_oct_desorbed_2_OH/Ni_oct_desorbed_2_OH.comauto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1936.4367304 S2=0.873173 S2-1=0. 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