Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 147 C1[X(C24H17N4NiO5)] UM06L Gen SP #pIntegral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) guess=read 482.9739999999998 0 2 AuxInfo=1/1/N:40,41,39,42,37,36,44,38,43,35;24,25,23,26,21,20,22,27,19,28;7,6,8,5,9,3,10,13,2,4,11,12;1;17/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV: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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:51NiO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s1;s35;s36;s37;s38;s39;s40;s41;s38s42;s35s43;s36;s37;s39;s40;s41;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418352/Gau-7226.inp" -scrdir="/localscratch/418352/" chk=Ni_3a1_26_OH_LSbm06l.chk nprocshared=40 mem=100GB #p Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc 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_26_OH/Ni_3a1_26_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 58 16 12 16 12 12 12 12 12 12 16 16 14 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 15.9949146 15.9949146 14.0030740 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 2 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 (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= 20301 NPrTT= 113710 LenC2= 15618 LenP2D= 49036. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 612 RedAO= T EigKep= 3.97D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 (5D, 7F) 14 15 16 18 29 30 31 32 33 34 45 46 47 48 49 50 51 6-31g(d,p) 3 5 6 7 8 9 10 20 21 22 23 24 25 26 27 36 37 38 39 40 41 42 43 44 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 11 12 17 6-31+g(d) 13 19 28 35 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 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 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 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 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 476 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 51 51 51 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 C24H17N4NiO5(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 0 482.9739999999998 AuxInfo=1/1/N:40,41,39,42,37,36,44,38,43,35;24,25,23,26,21,20,22,27,19,28;7,6,8,5,9,3,10,13,2,4,11,12;1;17/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV: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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:51NiO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s1;s35;s36;s37;s38;s39;s40;s41;s38s42;s35s43;s36;s37;s39;s40;s41;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1990619 0.0808558 0.0714865 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= 617 617 618 621 621 MxSgAt= 51 MxSgA2= 51. 1 open 1 1 1 -1689.27726070484 -1689.28175693863 -0.004496233791 -1689.26220076290 0.019556175733 -1689.26577593778 -0.003575174883 -1689.29459137816 -0.028815440379 -1689.29489619929 -0.000304821127 -1689.29497234611 -0.000076146822 -1689.29499224423 -0.000019898114 -1689.29499316028 -0.000000916052 -1689.29499334029 -0.000000180010 -1689.29499337661 -0.000000036319 -1689.29499338407 -0.000000007461 -1689.29499338691 -0.000000002838 -1689.29499338766 -0.000000000758 -1689.29499338798 -0.000000000318 -1689.29499338808 -0.000000000099 -1689.29499338805 0.000000000032 -1689.29499338812 -0.000000000072 -1689.29499338813 -0.000000000005 -1689.29499339 19 0.7861 1.615486600547e+03 -1.161974251795e+04 4.481465553469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1304257 IEndB= 1304257 NGot= 13421772800 MDV= 13420895918 LenX= 13420895918 LenY= 13420472768 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. 0.7861 alpha 119 120 121 122 123 124 125 126 127 128 129 O O O O O O V V V V V -0.252844 -0.241880 -0.234507 -0.229211 -0.220681 -0.214141 -0.166953 -0.116960 -0.101436 -0.092698 -0.091517 2.250390 2.450308 1.272909 3.771331 1.435630 4.894211 6.126203 1.750878 1.862458 1.532205 1.580690 beta 119 120 121 122 123 124 125 126 127 128 129 O O O O O V V V V V V -0.249681 -0.239845 -0.234468 -0.223007 -0.219648 -0.142621 -0.132981 -0.116811 -0.100927 -0.092556 -0.091338 3.828697 2.471836 1.279224 3.412120 2.602380 7.628273 7.236833 1.763428 1.890645 1.532965 1.586772 1.615486600547D+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 Ni O C O C C C C C C O O N 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 17 17 14 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 0.00397 -0.00511 0.06626 -0.00225 -0.00065 0.00096 -0.00077 -0.00225 -0.00554 0.06251 0.00418 0.01485 0.00001 -0.00009 0.00007 -0.00627 0.00149 0.02336 -0.00088 0.00061 -0.00031 0.00003 -0.00020 0.00017 -0.00001 0.00051 -0.00728 0.00024 -0.00019 -0.00004 0.00002 -0.00000 0.00001 0.01440 -0.00027 0.00018 -0.00005 0.00001 -0.00010 0.00007 -0.00003 0.00059 0.00013 0.00007 -0.00009 -0.00000 0.00000 -0.00003 0.00001 0.00015 -0.00042 -2.40807 -5.74159 -40.16653 -2.53365 -0.73538 1.08091 -0.86934 -2.52485 -6.22434 -37.89203 -2.53636 4.79915 0.03747 -0.40059 0.30616 3.80233 6.65706 7.54866 -0.99290 0.68993 -0.35061 0.03577 -0.22417 0.19110 -0.01312 0.56872 -2.35240 1.09482 -0.83962 -0.19109 0.07529 -0.02190 0.02271 4.65304 -0.30308 0.20668 -0.05704 0.00630 -0.11342 0.08015 -0.03408 0.66472 0.14222 0.29420 -0.39534 -0.02056 0.01390 -0.11934 0.04635 0.67454 -0.00015 -0.85926 -2.04874 -14.33241 -0.90407 -0.26240 0.38570 -0.31020 -0.90093 -2.22100 -13.52082 -0.90504 1.71246 0.01337 -0.14294 0.10925 1.35677 2.37540 2.69355 -0.35429 0.24618 -0.12511 0.01276 -0.07999 0.06819 -0.00468 0.20293 -0.83939 0.39066 -0.29960 -0.06819 0.02687 -0.00782 0.00810 1.66032 -0.10815 0.07375 -0.02035 0.00225 -0.04047 0.02860 -0.01216 0.23719 0.05075 0.10498 -0.14107 -0.00734 0.00496 -0.04258 0.01654 0.24069 -0.00014 -0.80324 -1.91519 -13.39811 -0.84513 -0.24530 0.36055 -0.28998 -0.84220 -2.07622 -12.63942 -0.84604 1.60083 0.01250 -0.13362 0.10212 1.26832 2.22056 2.51796 -0.33120 0.23014 -0.11695 0.01193 -0.07478 0.06375 -0.00437 0.18970 -0.78468 0.36519 -0.28007 -0.06374 0.02511 -0.00731 0.00758 1.55209 -0.10110 0.06894 -0.01903 0.00210 -0.03783 0.02674 -0.01137 0.22173 0.04744 0.09814 -0.13187 -0.00686 0.00464 -0.03981 0.01546 0.22500 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 -0.478502 -0.041839 -0.017059 -0.188562 -0.008299 -0.001434 -0.003312 -0.001398 -0.008589 -0.017321 -0.194433 -0.044356 -0.015109 -0.001286 -0.000804 -0.001297 0.088349 -0.017740 0.040545 0.007682 0.001962 0.002989 0.000415 0.001288 0.000325 0.001422 0.000311 0.001529 0.004607 0.001851 0.000871 0.000408 0.000363 0.000549 0.028790 0.007014 0.001917 0.002729 0.000813 0.001033 0.000439 0.001213 0.002031 0.007653 0.005574 0.001854 0.000855 0.000443 0.000402 0.000624 0.002562 -0.060413 0.050612 0.018719 0.099594 0.008666 0.002049 0.002142 -0.000490 0.000471 0.000397 -0.027168 0.010128 0.011328 0.001965 0.000610 -0.000098 -0.157338 0.008728 -0.024813 -0.002194 -0.001848 -0.000933 -0.000686 0.000241 -0.000382 0.000479 -0.000222 0.004309 0.000066 -0.000837 -0.000467 -0.000140 -0.000030 0.000415 -0.015142 -0.002957 -0.001116 -0.001186 -0.000469 -0.000333 -0.000224 0.000223 -0.000896 -0.002756 -0.002004 -0.001007 -0.000444 -0.000188 -0.000095 0.000186 0.002009 0.538915 -0.008774 -0.001660 0.088967 -0.000367 -0.000615 0.001170 0.001888 0.008118 0.016924 0.221601 0.034227 0.003781 -0.000679 0.000194 0.001395 0.068989 0.009012 -0.015732 -0.005488 -0.000114 -0.002056 0.000270 -0.001529 0.000057 -0.001901 -0.000089 -0.005839 -0.004672 -0.001014 -0.000404 -0.000268 -0.000333 -0.000963 -0.013648 -0.004057 -0.000801 -0.001543 -0.000344 -0.000700 -0.000215 -0.001435 -0.001135 -0.004897 -0.003569 -0.000847 -0.000410 -0.000254 -0.000308 -0.000809 -0.004571 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 -0.037690 0.012062 0.002349 -0.008303 0.000841 0.000228 0.000320 -0.000076 0.000480 0.001105 0.001059 0.004999 0.002182 0.000175 0.000093 0.000087 -0.116887 -0.006797 0.010678 -0.002947 -0.000508 0.001059 0.000126 0.000325 0.000642 0.001402 0.002265 0.016127 -0.007214 -0.000995 -0.000023 0.000194 0.000522 0.001549 -0.011590 0.002971 0.001054 -0.000578 -0.000180 -0.000328 -0.000443 -0.001218 -0.001539 -0.005441 0.005643 0.000692 -0.000020 -0.000201 -0.000450 -0.001406 -0.008959 -0.007646 0.006516 0.001251 0.006187 0.000402 0.000078 0.000243 -0.000040 0.000751 0.001351 -0.003703 0.006117 0.001937 0.000082 0.000075 0.000153 -0.069609 0.002985 -0.005019 -0.000363 0.000148 0.000010 0.000062 -0.000064 -0.000051 -0.000118 -0.000675 -0.003685 0.000466 0.000162 0.000016 -0.000019 -0.000071 -0.000121 -0.010643 -0.002328 0.000332 -0.000321 -0.000213 0.000015 0.000261 -0.000042 0.000291 0.002222 -0.003920 -0.000669 -0.000136 0.000018 0.000151 0.000465 0.001973 -1.894916 0.039150 0.003348 -0.310503 0.002192 0.000328 0.002298 0.000697 0.003294 0.006924 -0.298390 0.051500 0.023959 0.001133 0.000971 0.001563 -0.138519 0.010181 0.000577 -0.000658 0.000242 -0.000544 0.000199 -0.000419 0.000110 -0.000436 -0.000101 -0.002106 -0.001099 -0.000083 -0.000002 -0.000033 -0.000058 -0.000193 0.001583 -0.001833 -0.000045 -0.000458 0.000234 -0.000474 0.000051 -0.000351 -0.000009 -0.003637 -0.002877 -0.000174 -0.000000 -0.000033 -0.000083 -0.000421 -0.003220 0.028 0.7601 0.6492 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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) GINC-N100 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_3a1_26_OH/Ni_3a1_26_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1689.2949934 S2=0.786093 S2-1=0. 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