Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 129 C1[X(C21H17N4NiO2)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 398.9436999999998 1 3 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:45NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408849/Gau-89093.inp" -scrdir="/localscratch/408849/" chk=Ni_31a_24_VAC_HSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=-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_31a_24_VAC/Ni_31a_24_VAC.com auto ge 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 58 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 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 14.0030740 14.0030740 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 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 2 2 1 1 1 1 1 1 1 2 0 0 0 0 0 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 (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= 15225 NPrTT= 83173 LenC2= 12709 LenP2D= 39968. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 516 RedAO= T EigKep= 5.06D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 36 37 38 39 40 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 24 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 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 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 7 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 6 No pseudopotential on this center. 29 6 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 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. 0.10000e-02 0.10000e-05 F 1 407 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 45 45 45 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 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 0 398.9436999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:45NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107566 0.000000 2.881057 1.252265 0.000000 2.095024 2.257955 1.291483 0.000000 2.866801 2.393870 1.515890 2.376378 0.000000 4.196842 2.948207 2.591349 3.687587 1.393411 0.000000 4.726641 4.336524 3.833451 4.759653 2.392174 1.399539 0.000000 4.227217 5.078603 4.267203 4.873204 2.760235 2.428247 1.397040 0.000000 2.908745 4.725008 3.667965 3.934696 2.352604 2.776636 2.404514 1.400594 0.000000 2.959085 5.892094 4.718450 4.620035 3.638777 4.249440 3.814952 2.576172 1.481835 0.000000 4.312575 7.196373 6.058836 6.014460 4.867725 5.234111 4.478786 3.089891 2.535634 1.395847 0.000000 4.915146 8.283716 7.088715 6.838608 6.043131 6.552544 5.865359 4.481739 3.793981 2.406002 1.395935 0.000000 4.445119 8.244196 7.001084 6.502709 6.210388 6.981147 6.546810 5.237780 4.233526 2.754549 2.407048 1.394273 0.000000 3.140224 7.097402 5.845203 5.219976 5.256212 6.221472 6.050976 4.892361 3.647336 2.331340 2.744086 2.398461 1.394945 0.000000 2.139216 5.850971 4.604413 4.135596 3.921469 4.885048 4.790285 3.732563 2.399149 1.362493 2.406830 2.786267 2.400555 1.342451 0.000000 1.993183 3.530943 2.387412 2.601867 1.339454 2.376173 2.734195 2.372904 1.342987 2.364786 3.676762 4.765528 4.873331 3.934446 2.594192 0.000000 5.018519 2.717335 2.847103 4.101515 2.155836 1.083364 2.173338 3.418635 3.859633 5.330176 6.309074 7.634089 8.054983 7.258218 5.917028 3.354762 0.000000 5.811236 5.049331 4.735948 5.754921 3.381471 2.156308 1.084699 2.150175 3.389862 4.714852 5.173282 6.568108 7.385451 7.008109 5.788290 3.818880 2.509047 0.000000 5.076577 6.151495 5.348961 5.914966 3.843431 3.410718 2.157919 1.083268 2.168392 2.857000 2.847425 4.210107 5.209066 5.153850 4.178977 3.358533 4.318575 2.480209 0.000000 5.100575 7.489755 6.444634 6.599144 5.100575 5.175362 4.175628 2.802644 2.778356 2.156686 1.083522 2.159259 3.395326 3.827342 3.383448 4.085428 6.206095 4.673070 2.203358 0.000000 5.998308 9.283377 8.107976 7.905980 6.994735 7.384249 6.559442 5.162691 4.683880 3.392666 2.154571 1.084747 2.159919 3.390895 3.871009 5.754564 8.455673 7.144769 4.690041 2.490768 0.000000 5.289408 9.212291 7.962302 7.369972 7.247631 8.055417 7.629075 6.312866 5.315202 3.837589 3.401967 2.168035 1.083725 2.150346 3.368560 5.909135 9.126342 8.457880 6.239267 4.310943 2.515482 0.000000 3.205335 7.302240 6.064935 5.234139 5.734898 6.844550 6.849800 5.788572 4.464877 3.294405 3.827927 3.393512 2.165159 1.084533 2.065973 4.481137 7.832360 7.853990 6.149196 4.910836 4.307187 2.495193 0.000000 2.049985 5.344009 4.292088 3.090927 4.735864 6.107908 6.719702 6.189450 4.833629 4.514159 5.688999 5.872086 4.959417 3.582423 3.290678 4.000355 6.828122 7.801792 6.972474 6.637961 6.921016 5.477853 3.002214 0.000000 3.014273 6.460209 5.421878 4.216716 5.824790 7.188236 7.721332 7.077814 5.687812 5.132778 6.151529 6.084454 4.977110 3.697234 3.806257 4.992460 7.941316 8.804531 7.778878 7.170049 7.071940 5.279058 2.843313 1.349952 0.000000 4.327966 7.509664 6.558115 5.296200 7.092601 8.470027 9.044254 8.407238 7.014776 6.402575 7.344371 7.127487 5.903579 4.742202 5.051111 6.311906 9.181760 10.128464 9.095081 8.390163 8.054446 6.004916 3.748051 2.400702 1.391844 0.000000 4.836063 7.575366 6.728010 5.456766 7.407455 8.779334 9.445396 8.905610 7.547015 7.048477 8.041096 7.890286 6.707870 5.533193 5.736939 6.756216 9.414467 10.519462 9.639331 9.061445 8.826612 6.834910 4.593403 2.787808 2.401295 1.396447 0.000000 4.269046 6.606850 5.814295 4.599550 6.547435 7.881306 8.611100 8.186226 6.895964 6.587796 7.673711 7.714886 6.685834 5.444084 5.386653 6.025786 8.457138 9.660966 8.972667 8.625756 8.695649 6.986625 4.684493 2.402078 2.744918 2.405682 1.396439 0.000000 2.931549 5.422832 4.527175 3.333275 5.170889 6.508816 7.226980 6.823138 5.545890 5.355036 6.529245 6.742278 5.856570 4.537104 4.228038 4.638137 7.120878 8.281341 7.640709 7.436053 7.772203 6.340832 3.964928 1.351035 2.325072 2.743365 2.400263 1.391627 0.000000 3.055232 6.675671 5.595396 4.497175 5.829521 7.141329 7.568840 6.848941 5.474875 4.831542 5.765750 5.652922 4.565629 3.364422 3.550201 4.908812 7.944211 8.635878 7.488132 6.778307 6.611227 4.860666 2.580880 2.073223 1.084459 2.164957 3.397336 3.828581 3.287768 0.000000 5.158903 8.420601 7.466573 6.217861 7.960358 9.328164 9.852412 9.154850 7.757651 7.040532 7.877397 7.522544 6.232322 5.203078 5.686274 7.130076 10.061892 10.933567 9.791592 8.940532 8.382514 6.182122 4.158443 3.369864 2.146137 1.084061 2.168896 3.400903 3.826727 2.493765 0.000000 5.920927 8.532565 7.740429 6.468932 8.467569 9.836614 10.515242 9.973725 8.616202 8.080492 9.024371 8.790847 7.559498 6.461078 6.761263 7.835065 10.449140 11.586401 10.694326 10.056331 9.685179 7.578325 5.478184 3.872891 3.391547 2.160354 1.085083 2.160267 3.390680 4.308339 2.513055 0.000000 5.069110 6.928880 6.262016 5.125816 7.071065 8.349306 9.127832 8.786728 7.562896 7.339974 8.421318 8.498791 7.517630 6.316716 6.213831 6.669742 8.847125 10.144321 9.585534 9.333417 9.462370 7.817338 5.609425 3.371062 3.828189 3.401299 2.169583 1.084004 2.145859 4.911250 4.319923 2.514050 0.000000 2.905317 4.750231 3.926536 2.883868 4.597849 5.863337 6.639407 6.369273 5.206492 5.241998 6.462264 6.854170 6.149553 4.861647 4.316118 4.241501 6.406926 7.655519 7.227967 7.269551 7.888007 6.753546 4.501681 2.073127 3.287089 3.827500 3.397587 2.166086 1.085019 4.142035 4.910241 4.309075 2.495087 0.000000 2.065472 4.715629 3.690751 3.045006 3.756972 4.933612 5.449525 5.008420 3.850537 3.871036 5.040700 5.547809 5.061358 3.895513 3.175459 3.106194 5.664278 6.463386 5.792096 5.779707 6.560115 5.801587 3.872043 3.069584 3.296167 4.616305 5.521064 5.374436 4.263750 2.768573 5.130286 6.548070 6.317605 4.546617 0.000000 3.021902 5.620384 4.617176 4.216052 4.315658 5.253858 5.481315 4.886263 3.874616 3.736990 4.642042 5.098348 4.771465 3.890187 3.309940 3.548449 6.051585 6.409096 5.487704 5.298842 6.003890 5.493132 4.065729 4.168412 4.191118 5.492052 6.550533 6.527704 5.439908 3.402196 5.835352 7.552880 7.509578 5.742255 1.348817 0.000000 4.338514 6.462042 5.616112 5.267154 5.412439 6.229291 6.460253 5.963275 5.113632 5.010053 5.757825 6.127938 5.815221 5.073216 4.648629 4.816558 6.918668 7.292743 6.498369 6.329818 6.925248 6.416214 5.170405 5.266428 5.065469 6.229984 7.386758 7.524201 6.546528 4.168102 6.388098 8.318758 8.530058 6.926654 2.400053 1.392300 0.000000 4.852197 6.493848 5.812107 5.371779 5.950671 6.841541 7.305228 6.989574 6.113984 6.133781 7.014477 7.385528 6.943528 6.054949 5.622049 5.561447 7.385902 8.146701 7.638692 7.621475 8.226803 7.495591 5.962517 5.463150 5.172906 6.179612 7.295943 7.505075 6.654264 4.367850 6.278334 8.156257 8.484110 7.089120 2.788123 2.401838 1.396144 0.000000 4.287427 5.688506 5.067974 4.463900 5.532945 6.580268 7.271717 7.069547 6.087898 6.209286 7.285335 7.705751 7.144461 6.048487 5.530066 5.268455 7.051478 8.183063 7.859871 7.967324 8.648386 7.724754 5.817173 4.635683 4.438518 5.376134 6.343889 6.480294 5.686915 3.861191 5.594108 7.192826 7.402410 6.115253 2.401108 2.743652 2.404328 1.396449 0.000000 2.950640 4.744340 3.957420 3.197264 4.461226 5.652617 6.388899 6.149202 5.055854 5.193168 6.387815 6.862011 6.278049 5.061129 4.430168 4.122845 6.198360 7.375470 7.000773 7.120754 7.872805 6.932188 4.836959 3.367304 3.435759 4.536755 5.391533 5.336827 4.407910 3.031524 4.985214 6.337546 6.247472 4.769477 1.350007 2.323610 2.742554 2.401118 1.391864 0.000000 3.059688 5.920282 4.836986 4.552480 4.212377 5.026337 4.993449 4.184679 3.200040 2.867307 3.621159 4.104973 3.952341 3.261202 2.674241 3.239544 5.939404 5.896351 4.646506 4.257733 4.982351 4.750407 3.694524 4.424266 4.540549 5.874602 6.905887 6.819846 5.675653 3.774398 6.249119 7.926907 7.783705 5.905848 2.074636 1.083980 2.162376 3.395684 3.826986 3.287625 0.000000 5.165697 7.300854 6.458844 6.212611 6.067886 6.728673 6.765897 6.190212 5.484828 5.295251 5.807401 6.112594 5.937097 5.432191 5.112007 5.425216 7.442426 7.506268 6.567427 6.277837 6.777643 6.486910 5.641446 6.174177 5.925005 7.072063 8.282036 8.462561 7.481831 4.960954 7.152874 9.200417 9.483647 7.858723 3.368625 2.145821 1.084060 2.168982 3.400084 3.825857 2.488813 0.000000 5.937091 7.357181 6.769562 6.378121 6.920801 7.729629 8.171509 7.893115 7.096260 7.115697 7.915905 8.245940 7.823545 7.016229 6.647230 6.588756 8.215356 8.951764 8.496885 8.478757 9.026096 8.315822 6.910643 6.480770 6.095222 6.997505 8.142126 8.438886 7.657904 5.265559 6.980319 8.940881 9.416472 8.122493 3.873200 3.392256 2.160441 1.085078 2.160842 3.391723 4.306232 2.513875 0.000000 5.088093 6.034066 5.584740 4.954621 6.259636 7.303812 8.111121 8.013488 7.048759 7.225507 8.337654 8.750707 8.136069 6.999494 6.499830 6.133160 7.662625 9.005063 8.845709 9.025965 9.702888 8.678839 6.677635 5.186121 4.939483 5.675221 6.546983 6.733874 6.089323 4.492510 5.837001 7.298432 7.593137 6.537698 3.369719 3.826904 3.400252 2.169636 1.084027 2.145508 4.909679 4.319707 2.514990 0.000000 2.925829 4.336986 3.641436 2.685970 4.468433 5.740742 6.638971 6.503551 5.384337 5.599294 6.883766 7.375989 6.727061 5.410942 4.750033 4.277619 6.198255 7.644974 7.430490 7.642529 8.426478 7.375706 5.084430 2.961753 3.212368 4.172031 4.793579 4.611927 3.747407 3.158681 4.757860 5.718648 5.437903 4.072733 2.071976 3.285045 3.825909 3.397413 2.165495 1.084218 4.142150 4.908575 4.309129 2.493821 0.000000 C21H17N4NiO2(1+,3) 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 0 398.9436999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:45NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2012141 0.1558351 0.1382918 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= 536 538 538 538 542 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1349.27275277983 -1349.27981308111 -0.007060301276 -1349.27937719533 0.000435885780 -1349.28031730078 -0.000940105452 -1349.28033308056 -0.000015779786 -1349.28033533738 -0.000002256816 -1349.28033630362 -0.000000966243 -1349.28033643210 -0.000000128481 -1349.28033650134 -0.000000069234 -1349.28033655261 -0.000000051275 -1349.28033659698 -0.000000044372 -1349.28033665039 -0.000000053406 -1349.28033666435 -0.000000013956 -1349.28033666792 -0.000000003578 -1349.28033666920 -0.000000001276 -1349.28033666963 -0.000000000427 -1349.28033666980 -0.000000000176 -1349.28033666987 -0.000000000068 -1349.28033666989 -0.000000000016 -1349.28033666992 -0.000000000035 -1349.28033667048 -0.000000000556 -1349.28033667051 -0.000000000032 -1349.28033667050 0.000000000006 -1349.28033667049 0.000000000016 -1349.28033667 24 2.0046 1.277256300417e+03 -8.830659449973e+03 3.352165603770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 932842 IEndB= 932842 NGot= 13421772800 MDV= 13421145035 LenX= 13421145035 LenY= 13420844183 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. 2.0046 alpha 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O V V V V V -0.294796 -0.289053 -0.281328 -0.278219 -0.273799 -0.259660 -0.252887 -0.083731 -0.068760 -0.049313 -0.048296 -0.041380 2.669261 2.591794 3.346723 1.226772 1.222556 1.301326 4.301640 1.633652 1.577654 1.602151 1.564904 1.520748 beta 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O V V V V V V V -0.285719 -0.280635 -0.278050 -0.273954 -0.259437 -0.096848 -0.073663 -0.065571 -0.057791 -0.047961 -0.047067 -0.040570 3.814384 2.525660 1.369985 1.188252 1.297497 4.443229 3.078197 3.086630 7.428595 1.675152 1.598296 1.592529 1.277256300417D+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 Ni O C O C C C C C C C C C C N N H H H H H H H N C C C C C 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 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00306 -0.00175 0.06440 -0.00176 0.00110 0.00058 0.00159 -0.00173 -0.00129 0.00139 -0.00019 0.00245 -0.00117 0.09149 0.09016 0.00042 -0.00001 0.00039 0.00037 0.00002 0.00020 0.00084 0.06906 -0.00149 0.00169 -0.00073 0.00339 0.00251 0.00071 0.00012 0.00010 0.00017 0.00117 0.11580 -0.00086 0.00345 -0.00111 0.00346 -0.00095 0.00109 0.00031 0.00014 0.00028 0.00116 -0.00053 -0.92729 -0.98504 -19.51996 -0.98824 0.61876 0.32382 0.89436 -0.97285 -0.72717 0.77898 -0.10561 1.37881 -0.65557 14.77975 14.56598 0.94249 -0.01911 0.87284 0.81670 0.04364 0.43995 1.86637 11.15615 -0.83898 0.94994 -0.41089 1.90445 1.41246 1.58448 0.27441 0.21956 0.38472 2.61328 18.70746 -0.48565 1.93908 -0.62189 1.94600 -0.53667 2.43367 0.70346 0.31129 0.62736 2.58913 -0.00019 -0.33088 -0.35149 -6.96521 -0.35263 0.22079 0.11555 0.31913 -0.34714 -0.25947 0.27796 -0.03768 0.49199 -0.23392 5.27378 5.19750 0.33630 -0.00682 0.31145 0.29142 0.01557 0.15699 0.66597 3.98079 -0.29937 0.33896 -0.14661 0.67956 0.50400 0.56538 0.09792 0.07835 0.13728 0.93248 6.67529 -0.17329 0.69191 -0.22191 0.69438 -0.19150 0.86839 0.25101 0.11107 0.22386 0.92386 -0.00018 -0.30931 -0.32857 -6.51116 -0.32964 0.20640 0.10801 0.29833 -0.32451 -0.24256 0.25984 -0.03523 0.45992 -0.21867 4.92999 4.85869 0.31438 -0.00638 0.29115 0.27242 0.01456 0.14675 0.62255 3.72129 -0.27985 0.31687 -0.13706 0.63526 0.47115 0.52853 0.09153 0.07324 0.12833 0.87169 6.24014 -0.16200 0.64681 -0.20744 0.64911 -0.17901 0.81179 0.23465 0.10383 0.20927 0.86364 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 0.132898 0.021249 0.006337 -0.146984 0.010067 0.007714 0.006394 0.010394 0.018569 0.016539 0.000285 0.000036 -0.004592 -0.007597 -0.038890 0.184466 0.002233 0.002938 0.004124 0.002056 -0.000517 -0.001993 -0.005031 0.125133 0.018748 0.007184 0.006376 0.007694 0.013914 0.008528 0.003410 0.002314 0.001868 0.000088 -0.099170 -0.012390 -0.005033 -0.004724 -0.003894 -0.008057 -0.005645 -0.002036 -0.001233 -0.000995 -0.000358 -0.033531 -0.004376 0.011637 0.226176 0.006869 -0.002355 -0.002345 -0.004992 -0.002052 0.002107 0.002713 0.004944 0.007920 0.020110 0.109500 -0.097980 0.000215 -0.001317 -0.001593 0.000316 0.001867 0.003987 0.013080 -0.059434 -0.012945 -0.001947 -0.005531 -0.004008 -0.017316 -0.005737 -0.001570 -0.001330 -0.002416 -0.010416 -0.086421 -0.013231 -0.005234 -0.003383 -0.002672 -0.000586 -0.006589 -0.002211 -0.000999 -0.000128 0.003534 -0.099367 -0.016874 -0.017974 -0.079192 -0.016936 -0.005359 -0.004049 -0.005403 -0.016517 -0.018646 -0.002998 -0.004980 -0.003328 -0.012512 -0.070611 -0.086486 -0.002448 -0.001620 -0.002531 -0.002372 -0.001350 -0.001995 -0.008050 -0.065699 -0.005803 -0.005237 -0.000845 -0.003686 0.003402 -0.002791 -0.001840 -0.000984 0.000548 0.010328 0.185591 0.025621 0.010267 0.008108 0.006566 0.008644 0.012233 0.004247 0.002232 0.001123 -0.003176 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 -0.050980 0.017623 0.011079 0.004883 0.016871 0.005976 0.001477 -0.000857 -0.011301 -0.010809 -0.006968 -0.002982 -0.003291 0.003397 -0.108170 0.045142 0.003162 0.000786 -0.001836 -0.003211 -0.001490 0.000206 0.007805 0.034304 0.010507 0.002277 0.002755 0.000916 -0.000511 0.008575 0.001861 0.000606 -0.000136 -0.002436 0.004120 -0.008826 0.002257 -0.005351 0.000363 -0.017523 -0.003989 -0.000280 -0.000390 -0.001895 -0.012616 0.046475 -0.008120 0.001383 -0.001327 0.001376 0.001947 0.000907 0.000025 -0.005464 -0.003472 -0.001459 -0.000416 -0.000595 0.001340 -0.019404 0.018652 0.000896 0.000217 -0.000146 -0.000518 -0.000289 0.000038 0.001517 -0.055213 0.006493 0.000050 -0.002260 -0.006316 -0.018217 0.010555 0.001262 -0.000852 -0.003420 -0.014998 0.048958 -0.010459 0.000505 0.000465 0.004576 0.010462 -0.009233 -0.001350 0.000428 0.002155 0.008599 0.047418 -0.004246 0.007287 0.130846 0.002692 0.000996 0.000348 0.000028 0.005306 0.005045 0.001527 0.001730 0.002063 0.008724 0.032731 -0.001082 0.000793 0.000072 0.000095 0.000483 0.000650 0.001129 0.003745 -0.017878 0.004886 -0.001091 0.001775 -0.001608 0.004871 0.004907 0.000453 -0.000015 0.000224 0.004669 -0.082201 0.004775 -0.001886 -0.002612 -0.006237 -0.015263 0.007609 0.000724 -0.000923 -0.002750 -0.009835 -0.2345 -0.4876 0.841 0.1284 0.842 0.524 0.9636 -0.2308 0.1348 -0.1398 -0.0118 0.1516 6.678 0.563 -7.241 2.383 0.201 -2.584 2.228 0.188 -2.415 1 Ni 61 0.156 0.1001 0.9827 -0.4572 0.8892 -0.0181 0.8756 0.4464 -0.1845 -0.0186 -0.0133 0.0319 1.346 0.966 -2.311 0.48 0.345 -0.825 0.449 0.322 -0.771 2 O 17 0.0521 -0.2434 0.9685 0.8044 -0.5646 -0.1851 0.5919 0.7887 0.1664 -0.0197 -0.0018 0.0215 -2.648 -0.236 2.883 -0.945 -0.084 1.029 -0.883 -0.079 0.962 3 C 13 0.9892 -0.0598 0.1338 -0.1463 -0.3418 0.9283 0.0098 0.9379 0.3468 -0.1475 -0.1272 0.2746 10.67 9.201 -19.871 3.807 3.283 -7.09 3.559 3.069 -6.628 4 O 17 0.0324 -0.1332 0.9906 -0.6755 0.7276 0.1199 0.7367 0.673 0.0664 -0.0173 -0.0084 0.0256 -2.315 -1.121 3.436 -0.826 -0.4 1.226 -0.772 -0.374 1.146 5 C 13 -0.0568 -0.1919 0.9798 -0.4358 0.8877 0.1486 0.8982 0.4186 0.1341 -0.0057 -0.0051 0.0108 -0.76 -0.687 1.448 -0.271 -0.245 0.517 -0.254 -0.229 0.483 6 C 13 -0.066 -0.136 0.9885 -0.1735 0.9771 0.1229 0.9826 0.1634 0.088 -0.0042 -0.0026 0.0067 -0.558 -0.344 0.902 -0.199 -0.123 0.322 -0.186 -0.115 0.301 7 C 13 -0.0059 -0.0801 0.9968 0.0552 0.9952 0.0803 0.9985 -0.0555 0.0015 -0.0054 -0.005 0.0104 -0.725 -0.676 1.401 -0.259 -0.241 0.5 -0.242 -0.225 0.467 8 C 13 0.059 -0.2718 0.9606 0.4411 0.8703 0.2192 0.8955 -0.4108 -0.1712 -0.0184 -0.0064 0.0248 -2.463 -0.865 3.328 -0.879 -0.309 1.187 -0.822 -0.288 1.11 9 C 13 0.0311 -0.2094 0.9773 0.496 0.8521 0.1668 0.8678 -0.4796 -0.1303 -0.0198 -0.0032 0.023 -2.662 -0.429 3.091 -0.95 -0.153 1.103 -0.888 -0.143 1.031 10 C 13 0.7697 0.6357 0.0589 0.0662 -0.1712 0.983 -0.635 0.7527 0.1739 -0.0056 -0.0034 0.0089 -0.749 -0.451 1.2 -0.267 -0.161 0.428 -0.25 -0.151 0.4 11 C 13 -0.0196 -0.1725 0.9848 0.9091 0.4068 0.0894 -0.416 0.8971 0.1488 -0.0053 -0.0013 0.0066 -0.708 -0.18 0.888 -0.253 -0.064 0.317 -0.236 -0.06 0.296 12 C 13 0.9714 0.2325 0.0473 -0.0057 -0.1765 0.9843 -0.2372 0.9564 0.1701 -0.0054 -0.0037 0.0091 -0.726 -0.496 1.222 -0.259 -0.177 0.436 -0.242 -0.165 0.407 13 C 13 -0.0697 -0.2359 0.9693 0.9905 -0.1319 0.0391 0.1186 0.9628 0.2429 -0.0147 -0.008 0.0227 -1.977 -1.073 3.05 -0.705 -0.383 1.088 -0.659 -0.358 1.017 14 C 13 0.8871 0.4516 0.0956 -0.0137 -0.1811 0.9834 -0.4614 0.8736 0.1545 -0.096 -0.0764 0.1724 -3.704 -2.945 6.65 -1.322 -1.051 2.373 -1.236 -0.982 2.218 15 N 14 -0.1634 0.9637 0.211 -0.0307 -0.2187 0.9753 0.9861 0.1529 0.0653 -0.1059 -0.0868 0.1927 -4.083 -3.349 7.432 -1.457 -1.195 2.652 -1.362 -1.117 2.479 16 N 14 -0.0175 -0.2475 0.9687 -0.6063 0.773 0.1865 0.795 0.5841 0.1636 -0.0027 -0.0021 0.0047 -1.423 -1.107 2.53 -0.508 -0.395 0.903 -0.475 -0.369 0.844 17 H 1 -0.015 -0.1833 0.9829 -0.182 0.9671 0.1776 0.9832 0.1762 0.0479 -0.0016 -0.0015 0.0031 -0.873 -0.775 1.648 -0.312 -0.276 0.588 -0.291 -0.258 0.55 18 H 1 -0.0121 -0.1232 0.9923 0.2824 0.9516 0.1216 0.9592 -0.2817 -0.0232 -0.0025 -0.0021 0.0047 -1.356 -1.134 2.49 -0.484 -0.405 0.888 -0.452 -0.378 0.831 19 H 1 -0.0504 -0.2277 0.9724 0.6116 0.7627 0.2103 0.7895 -0.6054 -0.1008 -0.0025 -0.0021 0.0046 -1.312 -1.134 2.446 -0.468 -0.405 0.873 -0.438 -0.378 0.816 20 H 1 -0.0029 -0.1922 0.9813 0.9048 0.4174 0.0844 -0.4258 0.8882 0.1727 -0.0015 -0.0012 0.0027 -0.788 -0.657 1.445 -0.281 -0.234 0.515 -0.263 -0.219 0.482 21 H 1 -2.0E-4 -0.1794 0.9838 0.9994 -0.0332 -0.0059 0.0337 0.9832 0.1793 -0.0022 -0.002 0.0042 -1.174 -1.067 2.241 -0.419 -0.381 0.8 -0.392 -0.356 0.748 22 H 1 -0.1911 -0.0993 0.9765 0.9192 -0.3672 0.1425 0.3444 0.9248 0.1614 -0.0087 -0.0079 0.0166 -4.656 -4.222 8.879 -1.662 -1.507 3.168 -1.553 -1.408 2.962 23 H 1 0.1688 0.411 0.8958 -0.269 0.8936 -0.3593 0.9482 0.1803 -0.2614 -0.0843 -0.0626 0.1469 -3.252 -2.413 5.665 -1.16 -0.861 2.021 -1.085 -0.805 1.89 24 N 14 -0.2242 0.9337 -0.2792 -0.3164 0.2013 0.927 0.9218 0.2961 0.2503 -0.0169 -0.007 0.0239 -2.272 -0.934 3.205 -0.811 -0.333 1.144 -0.758 -0.311 1.069 25 C 13 -0.0606 0.3195 0.9457 -0.2233 0.919 -0.3248 0.9729 0.2309 -0.0157 -0.0056 -0.0021 0.0077 -0.753 -0.284 1.036 -0.269 -0.101 0.37 -0.251 -0.095 0.346 26 C 13 -0.246 0.903 -0.3523 0.1424 0.3932 0.9084 0.9588 0.1733 -0.2253 -0.007 -4.0E-4 0.0074 -0.936 -0.058 0.994 -0.334 -0.021 0.355 -0.312 -0.019 0.331 27 C 13 0.3497 0.3653 0.8627 -0.2376 0.9253 -0.2955 0.9062 0.1016 -0.4104 -0.0069 -0.0037 0.0107 -0.93 -0.501 1.43 -0.332 -0.179 0.51 -0.31 -0.167 0.477 28 C 13 -0.1752 0.9229 -0.3428 0.5839 0.3777 0.7186 0.7927 -0.0742 -0.6051 -0.019 -0.0088 0.0279 -2.553 -1.186 3.739 -0.911 -0.423 1.334 -0.852 -0.396 1.247 29 C 13 -0.4445 0.8948 0.0431 -0.4082 -0.2452 0.8793 0.7974 0.3732 0.4742 -0.0098 -0.0091 0.0188 -5.208 -4.833 10.041 -1.858 -1.725 3.583 -1.737 -1.612 3.349 30 H 1 -0.2068 0.8938 -0.398 -0.3132 0.3249 0.8924 0.9269 0.3092 0.2127 -0.0022 -0.0021 0.0043 -1.175 -1.13 2.305 -0.419 -0.403 0.823 -0.392 -0.377 0.769 31 H 1 -0.2263 0.9035 -0.364 0.1524 0.4019 0.9029 0.9621 0.1488 -0.2286 -0.0015 -0.0011 0.0026 -0.787 -0.606 1.393 -0.281 -0.216 0.497 -0.263 -0.202 0.465 32 H 1 -0.2394 0.9096 -0.3395 0.5908 0.414 0.6925 0.7705 -0.0348 -0.6365 -0.0025 -0.0022 0.0047 -1.315 -1.193 2.508 -0.469 -0.426 0.895 -0.439 -0.398 0.837 33 H 1 -0.3725 0.8237 -0.4275 0.7312 0.5442 0.4113 -0.5714 0.1594 0.805 -0.0117 -0.0102 0.0219 -6.263 -5.421 11.684 -2.235 -1.934 4.169 -2.089 -1.808 3.897 34 H 1 -0.6642 0.69 0.2876 0.7333 0.6762 0.0712 0.1453 -0.2582 0.9551 -0.1247 -0.0906 0.2153 -4.808 -3.495 8.302 -1.715 -1.247 2.962 -1.604 -1.166 2.769 35 N 14 0.7259 0.6817 0.0911 -0.6319 0.7134 -0.3029 -0.2715 0.1623 0.9486 -0.022 -0.0074 0.0294 -2.951 -0.998 3.949 -1.053 -0.356 1.409 -0.984 -0.333 1.317 36 C 13 -0.6739 0.7325 0.0966 0.7387 0.6707 0.0675 0.0153 -0.1169 0.993 -0.0076 -0.0029 0.0105 -1.014 -0.394 1.409 -0.362 -0.141 0.503 -0.338 -0.132 0.47 37 C 13 0.7363 0.6719 0.08 -0.6629 0.6925 0.2845 0.1358 -0.2625 0.9553 -0.0096 7.0E-4 0.0089 -1.283 0.089 1.193 -0.458 0.032 0.426 -0.428 0.03 0.398 38 C 13 -0.6212 0.6257 0.4717 0.7379 0.6698 0.0833 0.2638 -0.3998 0.8778 -0.0077 -0.003 0.0108 -1.038 -0.409 1.447 -0.37 -0.146 0.516 -0.346 -0.136 0.483 39 C 13 0.7531 0.6544 0.0681 -0.4717 0.4648 0.7493 0.4587 -0.5964 0.6587 -0.0223 -0.0074 0.0297 -2.998 -0.994 3.992 -1.07 -0.355 1.424 -1.0 -0.332 1.332 40 C 13 0.7582 0.6453 0.0933 -0.5318 0.6949 -0.484 -0.3772 0.3174 0.8701 -0.0102 -0.0088 0.019 -5.429 -4.714 10.143 -1.937 -1.682 3.619 -1.811 -1.573 3.384 41 H 1 0.7299 0.6795 0.0739 -0.6529 0.7251 -0.2189 -0.2023 0.1115 0.973 -0.0024 -0.0022 0.0046 -1.298 -1.162 2.46 -0.463 -0.415 0.878 -0.433 -0.388 0.821 42 H 1 0.7389 0.669 0.0798 -0.66 0.695 0.2851 0.1353 -0.2634 0.9552 -0.0015 -0.001 0.0025 -0.821 -0.538 1.359 -0.293 -0.192 0.485 -0.274 -0.179 0.453 43 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1.55937 1.58991 1.61283 1.65167 1.66591 1.68176 1.69702 1.70763 1.73234 1.73664 1.74550 1.75070 1.76210 1.77224 1.77642 1.78337 1.79834 1.80275 1.80787 1.81674 1.82049 1.82763 1.84069 1.84778 1.85909 1.87505 1.87872 1.88294 1.90188 1.91042 1.91133 1.93035 1.93685 1.94299 1.94676 1.94958 1.95752 1.95812 1.96587 1.96951 1.97229 1.98022 1.98144 1.98470 1.98775 1.98954 2.00097 2.01461 2.01874 2.03347 2.05088 2.06460 2.07061 2.07700 2.09309 2.10354 2.10950 2.11517 2.12543 2.13236 2.16237 2.16418 2.17376 2.17780 2.20343 2.23499 2.24215 2.25449 2.27847 2.28649 2.28873 2.29790 2.30056 2.30392 2.30776 2.31880 2.33730 2.33824 2.35807 2.36290 2.36590 2.37066 2.37084 2.37817 2.37911 2.38304 2.38464 2.38772 2.40199 2.40695 2.43752 2.43867 2.44122 2.44570 2.44777 2.46322 2.46850 2.47242 2.48310 2.49044 2.49305 2.50373 2.50802 2.51421 2.52298 2.52748 2.53049 2.53651 2.53936 2.56456 2.56602 2.58624 2.58862 2.59583 2.61670 2.63080 2.63607 2.65981 2.66102 2.66656 2.67262 2.67538 2.68834 2.69142 2.71586 2.72195 2.72524 2.72876 2.73517 2.73812 2.75542 2.76383 2.77182 2.77734 2.82980 2.84700 2.84858 2.88508 2.91180 2.93997 2.97084 2.97954 3.02506 3.04029 3.04572 3.05624 3.07080 3.12260 3.14534 3.17713 3.19402 3.21796 3.22376 3.23350 3.24118 3.24238 3.24375 3.25533 3.26364 3.28276 3.29651 3.32120 3.32270 3.33469 3.37058 3.40998 3.41467 3.42169 3.49777 3.53534 3.54394 3.80361 3.89032 3.91925 3.92272 7.47979 7.48544 7.49261 7.49941 7.50245 7.50343 7.52416 15.89571 -19.14275 -19.13372 -14.38013 -14.37865 -14.37811 -14.37700 -10.31514 -10.26175 -10.25792 -10.25304 -10.24344 -10.23908 -10.23874 -10.23813 -10.23713 -10.22221 -10.21859 -10.21857 -10.21600 -10.21474 -10.21403 -10.21325 -10.20928 -10.20514 -10.20513 -10.20457 -10.20438 -4.04388 -2.64261 -2.63859 -2.63792 -1.06662 -0.99582 -0.97825 -0.96885 -0.96555 -0.96424 -0.82730 -0.82296 -0.81860 -0.81626 -0.81486 -0.77823 -0.77672 -0.76881 -0.68307 -0.67329 -0.64776 -0.64533 -0.64484 -0.64020 -0.63911 -0.62536 -0.58230 -0.55005 -0.53882 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0.33699 0.34549 0.35185 0.36414 0.38163 0.39050 0.39331 0.39709 0.43407 0.45851 0.48371 0.49443 0.49908 0.50555 0.51473 0.51520 0.53408 0.53689 0.53824 0.54091 0.55875 0.56430 0.57011 0.57521 0.58084 0.58389 0.58538 0.59196 0.59739 0.60003 0.60272 0.60364 0.60450 0.60993 0.61600 0.62607 0.63253 0.64002 0.64303 0.65301 0.66315 0.67216 0.67849 0.68869 0.69851 0.70645 0.71065 0.72577 0.73586 0.73808 0.75533 0.76061 0.76612 0.77795 0.78990 0.79183 0.79371 0.80295 0.80722 0.80920 0.81441 0.81558 0.81621 0.81704 0.82187 0.82448 0.82746 0.83301 0.83922 0.84252 0.85196 0.85276 0.87686 0.87807 0.88899 0.90108 0.91049 0.92068 0.92606 0.93785 0.94177 0.94410 0.95641 0.96003 0.96983 0.97912 0.98842 0.99552 0.99626 1.00626 1.01373 1.02563 1.03507 1.03915 1.04849 1.06307 1.06685 1.07520 1.08002 1.08449 1.08697 1.09976 1.10076 1.11409 1.11845 1.12997 1.13172 1.14598 1.15140 1.15868 1.17385 1.17977 1.18198 1.19108 1.19419 1.20081 1.20418 1.21130 1.22070 1.23055 1.23596 1.23831 1.24953 1.25265 1.26430 1.27030 1.27850 1.28338 1.29118 1.29908 1.31556 1.32251 1.32852 1.33180 1.34723 1.34851 1.35653 1.36403 1.37080 1.37558 1.38040 1.38296 1.38639 1.38985 1.40006 1.40689 1.41414 1.41546 1.42022 1.42216 1.43927 1.44522 1.45519 1.47178 1.47323 1.50608 1.52337 1.52848 1.54486 1.56139 1.59170 1.61522 1.65464 1.66765 1.68340 1.69859 1.70947 1.73375 1.73739 1.74654 1.75168 1.76333 1.77316 1.77727 1.78411 1.79907 1.80343 1.80865 1.81765 1.82161 1.82873 1.84222 1.84885 1.86033 1.87582 1.87934 1.88341 1.90262 1.91164 1.91319 1.93146 1.93768 1.94363 1.94730 1.95065 1.95785 1.95869 1.96622 1.96981 1.97271 1.98065 1.98184 1.98513 1.98931 1.99017 2.00251 2.01567 2.01976 2.03438 2.05157 2.06532 2.07173 2.07820 2.09376 2.10513 2.11085 2.11596 2.12704 2.13310 2.16293 2.16466 2.17496 2.17931 2.20430 2.23569 2.24343 2.25783 2.27907 2.28703 2.28937 2.29889 2.30090 2.30436 2.30830 2.31972 2.33801 2.33903 2.35945 2.36338 2.36611 2.37089 2.37348 2.37846 2.37937 2.38315 2.38553 2.38797 2.40229 2.40725 2.43796 2.43887 2.44146 2.44618 2.44840 2.46374 2.46916 2.47260 2.48343 2.49102 2.49359 2.50408 2.50862 2.51488 2.52398 2.52810 2.53089 2.53682 2.53975 2.56475 2.56622 2.58645 2.58887 2.59637 2.61717 2.63155 2.63762 2.66082 2.66171 2.66732 2.67422 2.67673 2.68885 2.69216 2.71651 2.72224 2.72565 2.72914 2.73544 2.73844 2.75612 2.76443 2.77264 2.77813 2.83094 2.84769 2.84915 2.88579 2.91254 2.94098 2.97178 2.98110 3.02594 3.04124 3.04717 3.05669 3.07125 3.12299 3.14606 3.17797 3.19486 3.21860 3.22444 3.23376 3.24141 3.24259 3.24411 3.25552 3.26389 3.28317 3.29697 3.32144 3.32308 3.33509 3.37114 3.41019 3.41496 3.42206 3.49800 3.53554 3.54421 3.80386 3.89067 3.91954 3.92313 7.53890 7.57160 7.57327 7.57581 7.60677 7.61382 7.61998 15.86846 3-A. 0.6579 16.0340 6.2415 17.2186 -80.8070 -164.8976 -132.4313 -12.4664 -3.6866 -16.4521 45.2383 -38.8523 -6.3860 -12.4664 -3.6866 -16.4521 6.0128 289.9680 80.4803 -6.2840 43.9944 -68.5912 63.9393 -21.4558 91.4420 -15.6419 -3939.7413 -3841.6778 -2211.0365 127.8175 -132.7442 -349.8669 -197.2656 -72.3587 -154.5809 -1400.7066 -1269.2651 -1179.9813 13.0408 6.8676 -84.8761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-N133 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_24_VAC/Ni_31a_24_VAC.com auto generated 1 3 Version=ES64L-G09RevE.01 State=3-A HF=-1349.2803367 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