Gaussian 09 18-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 177 C1[X(C29H20N5NiO6)] UTPSSh Gen SP #pguess=read gen pop=(regular,npa) pseudo=read scf=xqc utpssh 573.0336 0 2 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;48,49,47,50,45,44,52,46,51,43;32,33,31,34,29,28,30,35,27,36;1;26,60/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;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:61NiO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHONC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s1;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;s1;s43;s44;s45;s46;s47;s48;s49;s46s50;s43s51;s44;s45;s47;s48;s49;s50;s52;s26;s60;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/424453/Gau-86884.inp" -scrdir="/localscratch/424453/" chk=Ni_oct_desorbed_2_OOH_LSgas.chk nprocshared=40 mem=100GB #p guess=read gen pop=(regular,npa) pseudo=read scf=xqc utpssh 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_OOH/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 61 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 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 16 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 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 15.9949146 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 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 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 (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= 28920 NPrTT= 162960 LenC2= 21956 LenP2D= 67047. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 733 RedAO= T EigKep= 3.22D-05 NBF= 733 NBsUse= 733 1.00D-06 EigRej= -1.00D+00 NBFU= 733 (5D, 7F) 20 21 22 23 24 25 37 38 39 40 41 42 53 54 55 56 57 58 59 61 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 28 29 30 31 32 33 34 35 44 45 46 47 48 49 50 51 52 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 16 17 26 60 6-31+g(d) 18 19 27 36 43 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 7 No pseudopotential on this center. 28 6 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 7 No pseudopotential on this center. 37 1 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 7 No pseudopotential on this center. 44 6 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 1 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 8 No pseudopotential on this center. 61 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 570 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 61 61 61 1.00e+00 60 T C29H20N5NiO6(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 0 573.0336 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;48,49,47,50,45,44,52,46,51,43;32,33,31,34,29,28,30,35,27,36;1;26,60/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;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:61NiO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHONC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s1;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;s1;s43;s44;s45;s46;s47;s48;s49;s46s50;s43s51;s44;s45;s47;s48;s49;s50;s52;s26;s60;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1244937 0.0679418 0.0629028 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= 708 709 711 713 715 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -2011.52574375059 -2010.23450545118 1.291238299406 -2011.51309293589 -1.278587484712 -2011.55397843511 -0.040885499220 -2011.56793608281 -0.013957647697 -2011.57225588903 -0.004319806222 -2011.57295356970 -0.000697680668 -2011.57328924455 -0.000335674850 -2011.57333590966 -0.000046665112 -2011.57334890163 -0.000012991966 -2011.57335441904 -0.000005517415 -2011.57335792306 -0.000003504013 -2011.57335882496 -0.000000901901 -2011.57335898661 -0.000000161654 -2011.57335906215 -0.000000075539 -2011.57335911401 -0.000000051862 -2011.57335913735 -0.000000023340 -2011.57335915065 -0.000000013295 -2011.57335915896 -0.000000008314 -2011.57335916197 -0.000000003012 -2011.57335916177 0.000000000208 -2011.57335916190 -0.000000000136 -2011.57335916191 -0.000000000005 -2011.57335916198 -0.000000000076 -2011.57335916196 0.000000000020 -2011.57335916 25 1.2731 1.935410696504e+03 -1.513325130563e+04 5.970897335868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1858677 IEndB= 1858677 NGot= 13421772800 MDV= 13420524410 LenX= 13420524410 LenY= 13419918348 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. 1.2731 alpha 143 144 145 146 147 148 149 150 151 152 153 O O O O O O V V V V V -0.232489 -0.221767 -0.208615 -0.185834 -0.178143 -0.168284 -0.141887 -0.100116 -0.096481 -0.089067 -0.080774 2.658314 3.349709 3.328300 2.341991 2.410603 2.354818 4.025731 1.652034 1.694458 1.507350 1.590644 beta 143 144 145 146 147 148 149 150 151 152 153 O O O O O V V V V V V -0.229966 -0.216752 -0.187121 -0.181746 -0.170211 -0.098938 -0.095948 -0.089096 -0.085167 -0.080830 -0.077365 3.043024 2.486331 2.331438 2.336317 2.365313 1.692515 1.728213 1.594544 7.601911 2.258255 7.150398 1.935410696504D+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 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 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 O 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 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 17 1 0.00000 0.00303 -0.00177 0.05792 -0.00200 0.00190 -0.00014 0.00208 -0.00123 0.00061 0.00165 -0.00029 0.00280 -0.00421 0.00361 -0.00165 -0.00630 0.08349 0.08035 0.00031 0.00006 0.00035 0.00032 0.00000 0.00027 -0.01876 0.10783 0.00052 0.00201 -0.00099 0.00050 -0.00053 0.00048 -0.00049 0.00516 0.01087 0.00030 0.00025 -0.00004 0.00005 0.00001 0.00006 0.06642 -0.00071 0.00168 -0.00032 0.00016 -0.00027 0.00029 0.00009 0.00178 -0.00183 0.00043 0.00017 -0.00002 0.00002 0.00001 0.00002 0.00013 -0.04062 0.00322 -0.00054 -1.83765 -1.98474 -35.11388 -2.25194 2.13729 -0.15903 2.33877 -1.38376 0.68480 1.85917 -0.32491 3.15300 -4.73298 4.05470 0.99999 3.82113 26.97679 25.96141 1.38736 0.28496 1.58302 1.41529 0.02093 1.21337 11.37151 34.83927 0.58051 2.26360 -1.10989 0.56547 -0.59283 0.53908 -0.54990 5.80048 3.51192 1.32139 1.11644 -0.15757 0.23473 0.02729 0.25782 21.45978 -0.79904 1.88506 -0.35869 0.17842 -0.30075 0.32728 0.10176 2.00410 -2.05281 1.91348 0.77218 -0.09181 0.10979 0.05070 0.08583 0.56289 24.62545 14.40442 -0.00019 -0.65572 -0.70820 -12.52950 -0.80355 0.76264 -0.05675 0.83453 -0.49376 0.24435 0.66340 -0.11594 1.12507 -1.68884 1.44682 0.35682 1.36347 9.62599 9.26368 0.49504 0.10168 0.56486 0.50501 0.00747 0.43296 4.05764 12.43152 0.20714 0.80771 -0.39604 0.20177 -0.21154 0.19236 -0.19622 2.06975 1.25314 0.47151 0.39837 -0.05623 0.08376 0.00974 0.09200 7.65738 -0.28512 0.67264 -0.12799 0.06366 -0.10732 0.11678 0.03631 0.71511 -0.73250 0.68278 0.27553 -0.03276 0.03917 0.01809 0.03062 0.20085 8.78697 5.13986 -0.00018 -0.61297 -0.66204 -11.71273 -0.75117 0.71292 -0.05305 0.78013 -0.46157 0.22842 0.62015 -0.10838 1.05173 -1.57875 1.35250 0.33356 1.27459 8.99849 8.65980 0.46277 0.09505 0.52804 0.47209 0.00698 0.40474 3.79313 11.62113 0.19364 0.75506 -0.37022 0.18862 -0.19775 0.17982 -0.18343 1.93483 1.17145 0.44077 0.37240 -0.05256 0.07830 0.00910 0.08600 7.15821 -0.26653 0.62879 -0.11965 0.05951 -0.10032 0.10917 0.03394 0.66850 -0.68475 0.63827 0.25757 -0.03062 0.03662 0.01691 0.02863 0.18776 8.21417 4.80480 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 0.325212 -0.043222 -0.017890 -0.194563 -0.018015 -0.001914 -0.007691 -0.001927 -0.017551 -0.012548 -0.003534 -0.003455 -0.003220 -0.009399 -0.006154 0.008024 0.060629 -0.057908 -0.057528 -0.001910 -0.001115 -0.001705 -0.001647 -0.000872 -0.001169 0.369016 0.147153 0.012175 0.005368 0.005414 0.000377 0.002452 -0.000083 0.002109 0.008258 0.021238 0.005469 0.002394 0.001129 0.000347 0.000231 -0.000019 0.108136 0.010340 0.003813 0.003784 0.000607 0.001536 0.000359 0.001500 0.005004 0.010372 0.004544 0.001797 0.000888 0.000384 0.000383 0.000688 0.004632 0.248432 -0.037512 0.486632 -0.018657 0.003411 0.372658 0.000536 -0.004804 0.000760 -0.003152 0.009941 0.010199 0.006629 0.004731 0.007153 0.014174 0.001714 0.030467 -0.066639 0.143600 -0.080716 -0.000961 -0.000634 0.000176 0.001989 0.001703 0.001534 0.770056 -0.078401 -0.003783 -0.003260 -0.000824 -0.000709 -0.000174 -0.000318 -0.000053 -0.003969 -0.008735 -0.000790 -0.000982 -0.000534 -0.000100 -0.000038 0.000199 -0.061638 0.001297 -0.003411 -0.000621 -0.001060 0.000455 -0.000559 0.001053 -0.002135 0.003779 0.001800 -0.000632 -0.000469 -0.000119 -0.000037 0.000503 0.005183 0.439629 0.022489 -0.811843 0.061879 0.014479 -0.178095 0.017479 0.006718 0.006931 0.005080 0.007610 0.002350 -0.003094 -0.001276 -0.003933 -0.004774 0.004440 -0.038491 0.006010 -0.085692 0.138243 0.002871 0.001750 0.001530 -0.000342 -0.000830 -0.000364 -1.139072 -0.068752 -0.008392 -0.002108 -0.004590 0.000332 -0.002278 0.000400 -0.002056 -0.004288 -0.012504 -0.004680 -0.001411 -0.000595 -0.000248 -0.000193 -0.000180 -0.046498 -0.011637 -0.000402 -0.003163 0.000453 -0.001991 0.000199 -0.002553 -0.002870 -0.014151 -0.006345 -0.001165 -0.000419 -0.000265 -0.000346 -0.001191 -0.009815 -0.688061 0.015023 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 -0.054412 -0.000030 0.000048 -0.002413 0.000881 0.000332 -0.000662 -0.000421 -0.004118 -0.002541 -0.000492 -0.000396 -0.001148 0.000606 0.003955 -0.004542 -0.026996 -0.016539 -0.003758 0.000146 -0.000092 -0.000437 -0.000493 -0.000182 0.000182 -0.196811 -0.017963 0.008093 0.000797 -0.000550 -0.000154 -0.000571 -0.000578 -0.001611 -0.004070 -0.017153 0.008206 0.001325 0.000075 -0.000167 -0.000474 -0.001096 0.007290 -0.008796 -0.000833 0.000580 0.000109 0.000392 0.000648 0.001670 0.002375 0.010760 -0.008687 -0.001325 -0.000095 0.000187 0.000511 0.001539 0.011156 -0.081901 0.002190 -0.059706 -0.005797 -0.002626 0.003153 -0.005084 -0.000974 -0.002250 -0.001035 -0.004732 -0.005743 -0.000040 -0.000183 -0.000186 0.001061 -0.001735 0.038666 -0.026517 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N256 CRAIGMI 2019-10-18T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_oct_desorbed_2_OOH/Ni_oct_desorbed_2_OOH.comauto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-2011.5733592 S2=1.273103 S2-1=0. S2A=0.758118 RMSD=8.456e-09 Dipole=-1.1852189,1.1028782,3.7410869 Quadrupole=41.3155896,-12.723637,-28.5919526,-1.5425457,8.2452666,34.734049 PG=C01 [X(C29H20N5Ni1O6)] 0 0.042404 -0.127058 -0.136776 0 -0.054223 -3.25886 2.51809 0 -0.062151 -2.191201 1.863604 0 0.045095 -2.103562 0.583145 0 -0.215412 -0.871823 2.585514 0 -0.419697 -0.725243 3.954945 0 -0.568982 0.568257 4.464782 0 -0.504332 1.670032 3.612133 0 -0.285743 1.457411 2.243841 0 -0.162741 2.510574 1.213921 0 -0.2896 3.868684 1.504199 0 -0.153511 4.794172 0.467793 0 0.112845 4.3373 -0.817955 0 0.251812 2.958886 -1.039094 0 0.593455 2.463326 -2.437437 0 -0.315445 2.584343 -3.311177 0 1.767416 2.022088 -2.60357 0 0.108947 2.06196 -0.045998 0 -0.150997 0.201083 1.781306 0 -0.464 -1.599979 4.592555 0 -0.735722 0.719468 5.525717 0 -0.618574 2.673479 4.003169 0 -0.491704 4.199283 2.515499 0 -0.254462 5.855623 0.667192 0 0.222874 5.02357 -1.649938 0 0.175074 -0.41954 -2.035513 0 2.11123 -0.234718 -0.045296 0 2.869951 0.667015 0.636344 0 4.243427 0.562475 0.694904 0 4.86331 -0.509814 0.027393 0 6.263749 -0.742567 -0.001205 0 6.757873 -1.830144 -0.687735 0 5.886543 -2.72562 -1.369462 0 4.524614 -2.528296 -1.362115 0 3.989257 -1.412803 -0.66179 0 2.637207 -1.246302 -0.675809 0 2.333304 1.469146 1.123252 0 4.825011 1.296013 1.242822 0 6.923813 -0.056872 0.520189 0 7.827232 -2.013307 -0.713065 0 6.308297 -3.572897 -1.900066 0 3.845005 -3.199738 -1.876096 0 -2.008655 -0.162931 -0.405665 0 -2.747142 0.967611 -0.651265 0 -4.106814 0.928654 -0.844088 0 -4.798722 -0.30955 -0.798427 0 -6.19931 -0.438029 -0.986328 0 -6.788084 -1.685822 -0.929985 0 -6.014029 -2.85063 -0.685767 0 -4.650976 -2.757261 -0.499576 0 -4.02109 -1.48477 -0.5533 0 -2.625549 -1.340294 -0.366618 0 -2.202653 1.899792 -0.696364 0 -4.6454 1.850357 -1.037992 0 -6.792668 0.451575 -1.173784 0 -7.859722 -1.783424 -1.074174 0 -6.504308 -3.818021 -0.646689 0 -4.047058 -3.639988 -0.311763 0 -2.005991 -2.210895 -0.179798 0 -0.2467 -1.684127 -2.412152 0 -1.162157 -1.545117 -2.73462