Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C23H16CoN5O5)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 485.20979999999986 0 1 AuxInfo=1/1/N:24,25,23,26,21,20,22,27,19,28;40,41,39,42,37,36,38,43,35,44;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:2*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:50CoO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418254/Gau-91045.inp" -scrdir="/localscratch/418254/" chk=Co_3a1_25_OH_LSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Co_3a1_25_OH/Co_3a1_25_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 59 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 14 1 1 1 1 1 1 58.9331978 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 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 7 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 2 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 (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= 19900 NPrTT= 111813 LenC2= 15338 LenP2D= 48473. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 611 RedAO= T EigKep= 3.23D-05 NBF= 611 NBsUse= 611 1.00D-06 EigRej= -1.00D+00 NBFU= 611 (5D, 7F) 14 15 16 18 29 30 31 32 33 34 45 46 47 48 49 50 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 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 11 12 17 6-31+g(d) 13 19 28 35 44 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 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 7 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. 0.10000e-02 0.10000e-05 F 1 472 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 50 50 50 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 0 0 0 0 0 485.20979999999986 AuxInfo=1/1/N:24,25,23,26,21,20,22,27,19,28;40,41,39,42,37,36,38,43,35,44;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:2*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:50CoO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.970311 0.000000 2.762754 1.241935 0.000000 1.952142 2.255093 1.308687 0.000000 2.757427 2.409019 1.508458 2.361307 0.000000 4.071851 3.054224 2.625647 3.700507 1.394154 0.000000 4.576559 4.434765 3.851366 4.732619 2.396602 1.401622 0.000000 4.071363 5.139798 4.264753 4.803496 2.775159 2.437796 1.401364 0.000000 2.756312 4.728263 3.635303 3.829358 2.361304 2.774635 2.396166 1.394222 0.000000 2.762255 5.835239 4.636019 4.426426 3.636233 4.264386 3.849705 2.623356 1.507209 0.000000 1.950489 5.673128 4.432530 3.868028 3.835995 4.809383 4.736658 3.702951 2.363721 1.311975 0.000000 3.968260 7.010233 5.832893 5.663356 4.728047 5.138909 4.433353 3.052794 2.408531 1.240749 2.254945 0.000000 1.863996 3.505883 2.346198 2.513760 1.337176 2.359982 2.712597 2.360077 1.336699 2.346398 2.518142 3.505179 0.000000 4.912622 2.877464 2.911724 4.162178 2.155901 1.083661 2.174648 3.426991 3.858094 5.344636 5.838252 6.218134 3.342378 0.000000 5.660894 5.170302 4.762221 5.739535 3.382576 2.154140 1.084344 2.154032 3.382318 4.760410 5.743442 5.168983 3.796941 2.504069 0.000000 4.911552 6.218991 5.344696 5.831403 3.858618 3.427233 2.174719 1.083682 2.155932 2.908314 4.162819 2.875302 3.342291 4.336193 2.504459 0.000000 1.882672 5.123208 4.097568 2.883872 4.527161 5.891541 6.457727 5.895730 4.531898 4.108051 2.885025 5.135895 3.745806 6.649174 7.541912 6.655346 0.000000 2.310814 5.709739 4.656635 3.460469 4.982968 6.311863 6.776118 6.107969 4.731993 4.126953 2.894317 5.038737 4.098601 7.114510 7.853324 6.790264 0.975273 0.000000 1.978284 4.617290 3.541873 2.804430 3.537898 4.675010 5.083361 4.554695 3.389455 3.296412 2.706482 4.280987 2.784644 5.471506 6.098691 5.288018 2.721703 2.421473 0.000000 2.963879 4.329815 3.459680 3.111579 3.424456 4.320877 4.787536 4.519169 3.673498 3.990523 3.771825 4.907149 3.071792 4.973897 5.695363 5.278407 3.952679 3.712198 1.360424 0.000000 4.254614 5.447933 4.724390 4.391529 4.698473 5.422743 5.775388 5.493988 4.788858 4.971663 4.809423 5.687808 4.380046 5.997717 6.568892 6.112530 4.972654 4.527662 2.390642 1.379619 0.000000 4.743123 6.608392 5.794844 5.218506 5.792267 6.619792 6.867668 6.366406 5.520779 5.324426 4.992713 5.890164 5.235214 7.283144 7.693847 6.870092 5.035543 4.355596 2.767853 2.397145 1.405760 0.000000 6.156288 7.860167 7.127599 6.583129 7.127196 7.860951 8.048250 7.554847 6.810039 6.569272 6.294417 6.988685 6.609502 8.474357 8.794401 7.964359 6.332596 5.581912 4.184548 3.732510 2.503169 1.419562 0.000000 6.847437 8.968122 8.167861 7.478455 8.181580 8.995323 9.127727 8.493584 7.654912 7.171709 6.782135 7.473980 7.520585 9.674928 9.907039 8.832077 6.726282 5.859785 4.955428 4.809085 3.734355 2.416161 1.377622 0.000000 6.410013 9.052218 8.141221 7.291122 8.168112 9.113772 9.231421 8.455819 7.460191 6.744610 6.180623 7.018816 7.342711 9.885422 10.092964 8.784401 6.009546 5.069949 4.714652 4.966287 4.213986 2.811691 2.439540 1.423823 0.000000 5.128889 8.049139 7.065197 6.147828 7.095065 8.127709 8.280018 7.468756 6.362782 5.592344 4.902810 5.971435 6.196027 8.945211 9.205924 7.857450 4.675552 3.729212 3.584270 4.121264 3.723334 2.476004 2.842725 2.436070 1.375816 0.000000 4.083069 6.725783 5.759748 4.946595 5.776004 6.784082 7.008777 6.318087 5.247741 4.730468 4.133206 5.297263 4.976955 7.565682 7.936453 6.810514 4.020960 3.204994 2.305205 2.700413 2.408683 1.433766 2.461199 2.797760 2.410892 1.421757 0.000000 2.777244 5.843026 4.775507 3.874683 4.794593 5.924805 6.207524 5.494171 4.275751 3.738666 2.947219 4.499267 3.894877 6.758727 7.210946 6.077373 2.763966 2.037263 1.306012 2.331852 2.773392 2.443041 3.718166 4.156591 3.633087 2.380985 1.359241 0.000000 3.034051 3.455475 2.687758 2.728259 2.611077 3.398082 4.032290 4.046502 3.398961 4.114741 4.074409 5.105812 2.641733 3.951406 4.908562 4.919737 4.343642 4.329062 2.084405 1.080136 2.152717 3.392656 4.644118 5.805986 6.037008 5.197556 3.778107 3.277442 0.000000 5.102271 5.615363 5.080201 4.972653 5.039917 5.548577 5.913337 5.824134 5.343947 5.729890 5.720851 6.406960 4.952788 5.975656 6.578198 6.425889 5.946889 5.563803 3.366751 2.138618 1.084433 2.175949 2.787978 4.151022 4.910951 4.637655 3.414243 3.856791 2.488156 0.000000 6.821043 8.050085 7.437715 7.045704 7.426405 8.021146 8.216209 7.858584 7.267787 7.204037 7.055403 7.621540 7.063825 8.535062 8.870419 8.262439 7.160652 6.477987 4.848735 4.121288 2.756471 2.165970 1.085037 2.152406 3.431635 3.927751 3.441678 4.601210 4.867836 2.600236 0.000000 7.928490 9.925752 9.171402 8.512089 9.184821 9.945413 10.051495 9.435392 8.658625 8.182435 7.836872 8.418552 8.557163 10.593529 10.783797 9.728948 7.790392 6.915516 6.024054 5.797102 4.631279 3.403729 2.136482 1.085159 2.168961 3.405269 3.882665 5.241214 6.755184 4.877729 2.483501 0.000000 7.262865 10.056745 9.129010 8.223245 9.162823 10.130310 10.213923 9.375046 8.356380 7.522513 6.915697 7.705296 8.282740 10.925524 11.078797 9.652428 6.692180 5.725791 5.676691 6.022555 5.298925 3.896324 3.409004 2.170177 1.084940 2.134998 3.400356 4.512519 7.098072 5.981162 4.313249 2.479029 0.000000 5.093065 8.360008 7.318722 6.300955 7.358646 8.464123 8.600361 7.700025 6.501268 5.550887 4.709452 5.892032 6.355321 9.331220 9.566429 8.068669 4.358270 3.384669 3.897031 4.718566 4.574008 3.451217 3.927267 3.432304 2.156596 1.084674 2.166130 2.592779 5.759187 5.559100 5.012257 4.315359 2.491519 0.000000 1.971723 4.321554 3.323920 2.771637 3.362330 4.512279 5.029569 4.626859 3.502530 3.552105 2.849884 4.634341 2.754077 5.251055 6.040479 5.424773 2.624719 3.453099 3.946834 4.872942 6.201940 6.705401 8.113393 8.741032 8.176976 6.837930 5.948297 4.598231 4.728068 6.995141 8.791455 9.825888 8.939483 6.593997 0.000000 2.942347 5.326552 4.344438 4.020226 3.987528 4.863101 5.060724 4.485187 3.522068 3.398048 2.971456 4.232351 3.249026 5.669473 5.978058 5.084233 3.654900 4.357464 4.837051 5.775696 7.082118 7.543118 8.932985 9.508777 8.883027 7.536812 6.733803 5.395617 5.629328 7.876100 9.630941 10.588230 9.594384 7.212049 1.362944 0.000000 4.236871 6.093381 5.287948 5.043964 5.031064 5.767493 5.976301 5.522891 4.746433 4.669462 4.298855 5.361404 4.494879 6.446726 6.783865 6.052708 4.698150 5.471810 6.172934 7.102625 8.426235 8.894572 10.285938 10.836524 10.160239 8.799544 8.053529 6.705319 6.898348 9.203950 10.990745 11.916972 10.829015 8.399535 2.391820 1.378143 0.000000 4.736730 5.988335 5.386504 5.097481 5.489302 6.300386 6.768736 6.525746 5.728109 5.787350 5.257578 6.608802 5.194552 6.814440 7.579291 7.180767 4.912768 5.804618 6.706427 7.609069 8.952399 9.455607 10.856655 11.423284 10.750467 9.384111 8.627600 7.269556 7.355685 9.709578 11.550020 12.507135 11.420546 8.978278 2.767020 2.395541 1.406298 0.000000 6.150654 7.073897 6.617789 6.394214 6.758965 7.459163 7.917076 7.743380 7.050739 7.119936 6.629372 7.862881 6.557421 7.874186 8.639695 8.346881 6.218823 7.113145 8.116827 9.009585 10.356130 10.861508 12.259666 12.806982 12.100224 10.730018 10.015325 8.658833 8.724672 11.099622 12.956426 13.889133 12.737023 10.275934 4.183520 3.731121 2.503934 1.419506 0.000000 6.849041 7.300293 7.027741 6.777242 7.423515 8.166994 8.800561 8.759394 8.040863 8.188810 7.601290 9.024939 7.375739 8.455506 9.526747 9.450490 6.732091 7.664142 8.765706 9.616504 10.949631 11.473729 12.860398 13.416991 12.726044 11.371190 10.654657 9.318975 9.305892 11.665686 13.538948 14.490928 13.360727 10.926763 4.953496 4.807693 3.735332 2.416434 1.377846 0.000000 6.418764 6.539439 6.378416 6.044773 7.042903 7.905462 8.727641 8.775494 7.969870 8.191062 7.488756 9.160840 7.104870 8.126798 9.515283 9.583410 6.159821 7.111454 8.223591 9.016199 10.310950 10.848532 12.209837 12.789142 12.152046 10.832061 10.087039 8.796060 8.706677 10.998256 12.858538 13.846971 12.808081 10.445035 4.710795 4.963743 4.213865 2.811065 2.438858 1.423338 0.000000 5.139881 5.386039 5.138665 4.703705 5.888848 6.872753 7.753294 7.778590 6.886699 7.123756 6.367088 8.169304 5.929103 7.149138 8.613583 8.643061 4.891817 5.854703 6.890593 7.669941 8.951324 9.491822 10.849974 11.452191 10.857595 9.550735 8.762706 7.486476 7.386397 9.643088 11.488928 12.508322 11.547246 9.220697 3.578343 4.116923 3.721260 2.473745 2.840962 2.435481 1.376169 0.000000 4.085874 5.025056 4.499770 4.065295 4.959153 5.955610 6.674002 6.548857 5.628692 5.792186 5.093796 6.796312 4.800317 6.399355 7.565786 7.357576 4.087671 5.047737 5.976656 6.830606 8.154949 8.682816 10.074141 10.675765 10.061667 8.720276 7.912732 6.582596 6.576933 8.892577 10.740804 11.751950 10.766310 8.382973 2.299668 2.695911 2.406911 1.432965 2.461567 2.799532 2.412703 1.421888 0.000000 2.784653 4.141417 3.420229 2.797732 3.938604 5.108464 5.872361 5.696419 4.647948 4.823367 4.048901 5.930106 3.691178 5.644067 6.850710 6.568544 2.910401 3.872938 4.632120 5.484214 6.799042 7.330759 8.723962 9.357816 8.800915 7.476543 6.602298 5.283831 5.278945 7.551006 9.380692 10.433556 9.551564 7.222659 1.302953 2.333795 2.778189 2.447956 3.722542 4.160123 3.634498 2.380186 1.361150 0.000000 2.994774 5.753564 4.672639 4.409371 4.007349 4.759117 4.675901 3.852270 2.903903 2.543885 2.372039 3.223858 3.034466 5.686802 5.570741 4.294324 3.928833 4.436219 4.653834 5.577452 6.815613 7.226582 8.579336 9.131589 8.515208 7.202232 6.426540 5.149607 5.497845 7.612933 9.278316 10.194115 9.217482 6.898119 2.082435 1.078969 2.153135 3.391871 4.644662 5.805653 6.033930 5.191397 3.771913 3.274608 0.000000 5.078942 6.997486 6.186982 6.023670 5.745202 6.316374 6.319129 5.780546 5.157936 4.990190 4.799252 5.460108 5.155849 7.016504 7.026324 6.139051 5.595395 6.293046 6.948491 7.874831 9.173622 9.614195 10.985066 11.502652 10.797695 9.448104 8.755062 7.431844 7.678259 9.947790 11.697172 12.572908 11.431614 9.012017 3.368317 2.137510 1.084476 2.176968 2.789868 4.153087 4.911699 4.636207 3.413063 3.861575 2.490715 0.000000 6.810946 7.892580 7.392496 7.229362 7.354451 7.940168 8.236869 7.995592 7.400609 7.406074 7.031032 8.007189 7.084504 8.388447 8.888127 8.480435 6.965008 7.811922 8.780255 9.689301 11.035017 11.522816 12.918362 13.442749 12.706455 11.332411 10.651418 9.294066 9.409391 11.785559 13.627451 14.524301 13.319327 10.844974 4.849159 4.120909 2.757836 2.166320 1.085171 2.152332 3.430916 3.926120 3.441986 4.606347 4.870728 2.602976 0.000000 7.929607 8.264691 8.054276 7.842289 8.438061 9.116023 9.724973 9.708367 9.044844 9.189427 8.629735 9.979004 8.417816 9.359522 10.399390 10.363994 7.786106 8.709266 9.849706 10.698703 12.033450 12.556810 13.941722 14.485725 13.774072 12.417592 11.725819 10.390296 10.373999 12.743114 14.623134 15.558356 14.388088 11.945510 6.022323 5.795843 4.632316 3.404013 2.136755 1.085221 2.168963 3.405208 3.884516 5.244784 6.755532 4.879978 2.483250 0.000000 7.274557 7.067175 7.049152 6.717628 7.847922 8.703855 9.608540 9.732443 8.933557 9.191878 8.455651 10.191420 8.000512 8.836434 10.379799 10.573278 6.910940 7.849445 8.997435 9.744502 11.005676 11.547220 12.881514 13.459145 12.838506 11.546627 10.815040 9.562374 9.423121 11.662286 13.509935 14.499865 13.483425 11.168879 5.672049 6.019800 5.298864 3.895781 3.408768 2.170078 1.085000 2.135497 3.401890 4.512556 7.094566 5.982187 4.313011 2.479631 0.000000 5.110987 5.009336 4.884429 4.365518 5.876267 6.932675 7.945602 8.043341 7.110115 7.399769 6.576834 8.518664 6.016171 7.141564 8.832109 8.976361 4.731793 5.666194 6.667555 7.367227 8.585376 9.130757 10.448050 11.066517 10.530199 9.274457 8.470569 7.266847 7.093774 9.239843 11.052463 12.098472 11.233206 9.006510 3.890079 4.714093 4.571857 3.449112 3.925572 3.431434 2.156299 1.084735 2.165781 2.589156 5.751767 5.557498 5.010696 4.315005 2.491086 0.000000 C23H16CoN5O5 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 0 485.20979999999986 AuxInfo=1/1/N:24,25,23,26,21,20,22,27,19,28;40,41,39,42,37,36,38,43,35,44;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:2*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:50CoO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176308 0.0790741 0.0732854 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= 611 611 613 614 615 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1681.08560980448 -1681.09459226905 -0.008982464573 -1681.07384977897 0.020742490083 -1681.09312910250 -0.019279323530 -1681.10151677618 -0.008387673682 -1681.10388558402 -0.002368807847 -1681.10391203022 -0.000026446191 -1681.10392334101 -0.000011310790 -1681.10392441756 -0.000001076552 -1681.10392454145 -0.000000123890 -1681.10392454855 -0.000000007100 -1681.10392454957 -0.000000001028 -1681.10392454977 -0.000000000198 -1681.10392454975 0.000000000018 -1681.10392455 14 -0.0000 1.612534124582e+03 -1.162277530875e+04 4.481859346710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1300309 IEndB= 1300309 NGot= 13421772800 MDV= 13420898566 LenX= 13420898566 LenY= 13420476716 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. -0.0000 alpha 119 120 121 122 123 124 125 126 127 128 O O O O O V V V V V -0.235232 -0.233280 -0.231622 -0.230778 -0.199785 -0.124420 -0.118225 -0.114599 -0.102997 -0.099774 2.188863 2.698996 4.246140 5.696343 4.908070 7.122522 1.814604 1.808916 2.007349 3.691154 beta 119 120 121 122 123 124 125 126 127 128 O O O O O V V V V V -0.235232 -0.233280 -0.231622 -0.230778 -0.199785 -0.124420 -0.118225 -0.114599 -0.102997 -0.099774 2.188863 2.698996 4.246140 5.696343 4.908070 7.122522 1.814604 1.808916 2.007349 3.691154 1.612534124582D+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 Co 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 N H H H H H H 59 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 14 1 1 1 1 1 1 0.00000 0.00000 0.00000 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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)|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) GINC-N105 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_3a1_25_OH/Co_3a1_25_OH.com auto generated 0 1 Version=ES64L-G09RevE.01 State=1-A HF=-1681.1039245 S2=0. S2-1=0. S2A=0. RMSD=5.596e-09 Dipole=-0.6866237,3.1299243,-0.4696045 Quadrupole=70.1401981,-10.2099888,-59.9302094,1.8267437,-23.8695188,3.0782389 PG=C01 [X(C23H16Co1N5O5)] 0 -0.019551 -0.27875 -0.028095 0 1.020199 1.511752 3.359587 0 0.646021 1.177142 2.223616 0 0.367462 -0.052216 1.871842 0 0.436108 2.18573 1.121739 0 0.52874 3.57619 1.163034 0 0.211278 4.291895 0.000481 0 -0.187904 3.626591 -1.1665 0 -0.245979 2.233863 -1.138393 0 -0.612402 1.269683 -2.237379 0 -0.470057 0.008798 -1.903933 0 -0.990565 1.654867 -3.354556 0 0.066352 1.583207 -0.013288 0 0.830396 4.079182 2.074255 0 0.270804 5.374592 0.005649 0 -0.443246 4.168228 -2.069714 0 -0.026455 -2.161214 -0.055248 0 -0.935393 -2.378093 -0.334447 0 -1.964651 -0.290204 0.332544 0 -2.592885 0.588645 1.159406 0 -3.955527 0.533915 1.368116 0 -4.70265 -0.454062 0.703384 0 -6.106584 -0.625329 0.825011 0 -6.729685 -1.63458 0.124297 0 -5.988934 -2.509354 -0.720292 0 -4.62725 -2.371837 -0.860921 0 -3.961086 -1.337693 -0.148065 0 -2.615496 -1.226224 -0.304586 0 -1.974311 1.329099 1.644987 0 -4.430233 1.244975 2.035231 0 -6.666141 0.043769 1.470387 0 -7.802472 -1.771696 0.213161 0 -6.511625 -3.293944 -1.257234 0 -4.046079 -3.028806 -1.499003 0 1.91134 -0.424698 -0.399649 0 2.479763 0.041159 -1.547468 0 3.825771 -0.114025 -1.799377 0 4.619856 -0.77424 -0.844799 0 6.014743 -1.004741 -0.971903 0 6.686946 -1.66752 0.031753 0 6.005168 -2.125045 1.194397 0 4.653374 -1.918153 1.348316 0 3.936705 -1.235922 0.327184 0 2.601585 -1.047399 0.513309 0 1.819343 0.52285 -2.251736 0 4.252104 0.267234 -2.720773 0 6.529524 -0.654063 -1.860509 0 7.753318 -1.847257 -0.05908 0 6.564616 -2.643141 1.966291 0 4.117181 -2.259234 2.227413