Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C24H18CoN4O3)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 451.2149999999998 0 4 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417650/Gau-69198.inp" -scrdir="/localscratch/417650/" chk=Co_31a_18_VAC_HSm06l.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_31a_18_VAC/Co_31a_18_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 46 47 48 49 50 59 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 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 58.9331978 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 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 7 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 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 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= 18915 NPrTT= 104823 LenC2= 14901 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 2.79D-04 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 (5D, 7F) 21 22 23 24 25 26 27 28 35 36 37 38 39 46 47 48 49 50 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 18 6-31+g(d) 10 19 29 40 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 7 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 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 1 No pseudopotential on this center. 36 1 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 7 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 6 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 1 457 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 0 451.2149999999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311568 0.000000 3.167162 1.264773 0.000000 2.116322 2.237752 1.289053 0.000000 3.529633 2.382621 1.501858 2.406737 0.000000 4.929188 2.827656 2.525656 3.678348 1.402734 0.000000 5.744508 4.232354 3.831272 4.865185 2.459568 1.404996 0.000000 5.500545 5.100256 4.388272 5.153998 2.886947 2.446002 1.397307 0.000000 4.257553 4.835405 3.849277 4.304760 2.453371 2.752907 2.372019 1.394084 0.000000 4.213409 5.895014 4.770383 4.900005 3.566044 4.106667 3.721630 2.538738 1.383826 0.000000 3.047062 5.657352 4.421733 4.194597 3.582429 4.530391 4.547422 3.614646 2.241006 1.371570 0.000000 3.463734 6.867761 5.606359 5.126157 4.954437 5.970638 5.979637 4.966583 3.636236 2.491764 1.449827 0.000000 4.873969 8.114056 6.865931 6.487942 6.040319 6.880749 6.631938 5.428761 4.271809 2.915172 2.472975 1.417447 0.000000 5.727686 9.317900 8.056889 7.544062 7.340270 8.239106 8.016874 6.807110 5.654898 4.298680 3.760084 2.453411 1.385768 0.000000 5.480693 9.459898 8.200348 7.485797 7.725409 8.788284 8.770217 7.674691 6.404975 5.137750 4.270016 2.821073 2.405811 1.407041 0.000000 4.302788 8.453351 7.215222 6.376312 6.944589 8.131063 8.320675 7.383267 6.026763 4.929457 3.790259 2.441630 2.777937 2.422528 1.385290 0.000000 3.034844 7.063327 5.816365 5.039920 5.523381 6.725608 6.980267 6.129397 4.746781 3.792363 2.522516 1.439305 2.463565 2.857209 2.460208 1.423178 0.000000 2.026883 6.272919 5.083194 4.118736 5.117711 6.443569 6.957144 6.342385 4.960602 4.326985 2.962722 2.449252 3.703919 4.174914 3.632766 2.350173 1.320206 0.000000 2.041053 4.385923 3.130437 2.854281 2.534915 3.728622 4.138712 3.602400 2.272589 2.220908 1.344149 2.492605 3.739319 4.935923 5.203977 4.422269 3.008027 2.834158 0.000000 3.058293 3.677124 2.558691 2.894315 1.409263 2.387583 2.777788 2.462285 1.412065 2.221533 2.198542 3.610576 4.639562 5.955191 6.417021 5.748463 4.350374 4.196572 1.383186 0.000000 5.575115 2.491378 2.707552 3.985901 2.142454 1.084647 2.154547 3.417552 3.837373 5.189507 5.556118 6.982440 7.940227 9.289533 9.789168 9.067053 7.649241 7.249108 4.648547 3.373121 0.000000 6.809048 4.858493 4.679185 5.803731 3.428440 2.153739 1.085290 2.147503 3.362731 4.653464 5.581768 6.997334 7.561066 8.943341 9.762213 9.365494 8.040992 8.040288 5.223106 3.862788 2.464904 0.000000 6.421148 6.161760 5.472864 6.218408 3.971599 3.436084 2.174491 1.084662 2.170882 2.895005 4.176125 5.384266 5.577772 6.911538 7.928905 7.818997 6.670406 7.054940 4.441955 3.448907 4.320216 2.499881 0.000000 5.131413 6.857616 5.760325 5.911077 4.500119 4.874660 4.250450 2.909540 2.134145 1.012137 2.129456 2.803015 2.710039 4.028091 5.085575 5.149254 4.219138 4.977652 3.193431 3.203131 5.956164 5.049364 2.885691 0.000000 5.491420 8.254880 7.047872 6.861726 6.026714 6.667796 6.208000 4.904916 3.941142 2.573036 2.680182 2.170109 1.086369 2.127734 3.384014 3.864120 3.449079 4.605611 4.017573 4.625549 7.749084 7.048400 4.871463 2.030479 0.000000 6.784192 10.250661 8.997328 8.551228 8.184549 8.983619 8.625140 7.341189 6.308892 4.927586 4.620112 3.432800 2.147407 1.084918 2.172735 3.408129 3.942104 5.259662 5.867670 6.781179 10.052959 9.487592 7.296455 4.458174 2.446877 0.000000 6.417059 10.487166 9.232490 8.466681 8.800078 9.873857 9.850801 8.738802 7.483096 6.200184 5.356724 3.907769 3.392953 2.166249 1.086725 2.141627 3.436542 4.491298 6.272808 7.500404 10.871615 10.836400 8.956342 6.089831 4.281886 2.507192 0.000000 4.533760 8.812046 7.616390 6.643510 7.541087 8.802783 9.119386 8.270158 6.891599 5.883579 4.661588 3.416967 3.864601 3.412225 2.153046 1.086718 2.147397 2.541160 5.083517 6.452453 9.680561 10.183279 8.774066 6.178185 4.950812 4.313811 2.476128 0.000000 2.215853 5.101047 4.322955 3.065248 5.209675 6.572287 7.585065 7.517006 6.340961 6.322427 5.117484 5.240713 6.612727 7.189419 6.568961 5.208228 4.332976 3.015603 4.184470 5.076232 6.986215 8.601296 8.474431 7.210086 7.389903 8.274284 7.303994 4.970448 0.000000 3.116714 5.037381 4.524132 3.302082 5.678169 6.977509 8.131571 8.245256 7.163439 7.304064 6.157054 6.386622 7.766975 8.365792 7.738194 6.375963 5.520062 4.215065 5.095596 5.811046 7.219611 9.095532 9.257401 8.237843 8.510520 9.447711 8.447925 6.083196 1.349113 0.000000 4.454829 6.073417 5.729417 4.574176 6.961920 8.218942 9.413164 9.572952 8.506667 8.635208 7.467095 7.602729 8.958201 9.449515 8.692096 7.308859 6.615392 5.302050 6.440378 7.153824 8.377374 10.350872 10.589735 9.555592 9.755794 10.529058 9.300573 6.852777 2.405897 1.392536 0.000000 5.010180 7.031969 6.607875 5.441420 7.731405 9.010841 10.134103 10.190619 9.068891 9.065462 7.850735 7.815325 9.113003 9.466557 8.588720 7.213865 6.701031 5.424475 6.959119 7.784526 9.236951 11.094014 11.165716 9.927946 9.980512 10.530695 9.097314 6.630472 2.794649 2.400322 1.396571 0.000000 4.473727 7.070953 6.458149 5.284840 7.375050 8.684119 9.680962 9.585585 8.405894 8.261368 7.029045 6.869707 8.110615 8.401802 7.507024 6.158919 5.717610 4.509036 6.290914 7.226306 9.043662 10.674233 10.498870 9.058122 9.005052 9.449548 8.000892 5.578328 2.405479 2.739695 2.404221 1.396538 0.000000 3.142182 6.166034 5.388129 4.202212 6.160616 7.501275 8.429413 8.259451 7.047764 6.874362 5.637691 5.527700 6.809569 7.207304 6.431343 5.070915 4.448663 3.203426 4.912025 5.896819 7.957250 9.449203 9.157124 7.676698 7.670861 8.273767 7.048213 4.660871 1.348717 2.316318 2.740912 2.401498 1.393377 0.000000 3.081968 4.421330 3.990250 2.842940 5.215033 6.462485 7.663262 7.872647 6.868463 7.136393 6.077528 6.467180 7.849891 8.554972 8.050972 6.737047 5.767927 4.532174 4.925554 5.487604 6.640160 8.594011 8.907556 8.101402 8.507330 9.622669 8.821114 6.563076 2.070398 1.084786 2.163258 3.395491 3.823755 3.279601 0.000000 5.256544 6.333119 6.165587 5.098080 7.498603 8.690036 9.948529 10.214834 9.212672 9.431040 8.301604 8.504270 9.866384 10.383768 9.640895 8.264297 7.556861 6.252040 7.214065 7.828230 8.739829 10.842071 11.256438 10.375672 10.637379 11.460836 10.246251 7.807133 3.374590 2.148587 1.084392 2.169175 3.400120 3.824530 2.493130 0.000000 6.095400 7.922814 7.588411 6.455688 8.756042 10.008829 11.156366 11.245207 10.138358 10.138390 8.922395 8.850916 10.125169 10.418422 9.479029 8.118758 7.697690 6.444058 8.040477 8.851090 10.184719 12.098349 12.223766 10.993828 11.013200 11.470421 9.918508 7.459183 3.879926 3.391663 2.161297 1.085278 2.161254 3.392759 4.307387 2.514313 0.000000 5.285350 7.978304 7.345902 6.210691 8.176934 9.467411 10.399464 10.235729 9.044726 8.808842 7.583520 7.298559 8.447597 8.615857 7.646639 6.362845 6.100893 5.011499 6.973036 7.946653 9.860238 11.390847 11.102136 9.540398 9.373190 9.623796 8.037629 5.700937 3.374032 3.823219 3.399957 2.168943 1.084288 2.148964 4.906691 4.319267 2.514028 0.000000 3.127025 6.492014 5.588146 4.488923 6.116218 7.438048 8.219073 7.900028 6.651861 6.328416 5.098341 4.851643 6.056709 6.399042 5.632493 4.323113 3.765863 2.669763 4.580355 5.649183 8.006657 9.251688 8.721303 7.048740 6.935297 7.444409 6.248832 3.970012 2.069451 3.279251 3.824848 3.397134 2.165186 1.084701 4.134999 4.907858 4.309190 2.495353 0.000000 2.163739 4.937755 4.012825 3.033708 4.531498 5.816989 6.673718 6.515991 5.373674 5.352562 4.279085 4.542325 5.770144 6.489569 6.179340 5.074335 4.078025 3.261759 3.438833 4.249057 6.340429 7.679641 7.416249 6.213724 6.367305 7.484836 7.008584 5.184912 3.130000 3.302736 4.570280 5.474640 5.359937 4.295635 2.793827 5.060961 6.481664 6.301315 4.610329 0.000000 3.070283 6.196689 5.312745 4.243834 5.860509 7.158223 7.976867 7.728702 6.525284 6.308557 5.131279 5.039556 6.154293 6.609557 6.065296 4.944032 4.284938 3.494110 4.504493 5.478842 7.688666 8.992004 8.577496 7.083256 6.883684 7.585364 6.733330 4.826119 3.410674 3.487098 4.503006 5.295883 5.235398 4.360792 3.182915 4.959827 6.214624 6.117444 4.726827 1.349337 0.000000 4.405449 7.037676 6.280562 5.311486 6.850406 8.057887 8.870011 8.666946 7.540827 7.352149 6.264317 6.156528 7.138419 7.515014 6.977388 5.979498 5.471395 4.816714 5.687845 6.550683 8.521026 9.834752 9.487857 8.082665 7.818191 8.412535 7.549044 5.822981 4.644053 4.442470 5.257865 6.143632 6.289913 5.585520 3.994269 5.478896 6.944355 7.172336 6.031529 2.404457 1.392588 0.000000 4.956264 6.775241 6.160777 5.406114 6.711548 7.767714 8.584062 8.510763 7.541726 7.535803 6.628550 6.758582 7.715794 8.245314 7.902795 6.986695 6.324886 5.729804 5.973154 6.583550 8.135236 9.465080 9.330104 8.280084 8.243414 9.099803 8.548092 6.978557 5.459196 5.112285 5.985865 7.055266 7.314990 6.568708 4.401054 6.049863 7.857000 8.268825 7.050065 2.792636 2.400981 1.396841 0.000000 4.419906 5.591861 5.028248 4.470904 5.533882 6.495815 7.334503 7.377318 6.524526 6.717691 5.959653 6.374216 7.394250 8.139060 7.986841 7.075031 6.172595 5.576283 5.176517 5.553083 6.817181 8.173678 8.227897 7.514679 7.794292 9.006857 8.767985 7.232718 5.272035 4.972560 6.029456 7.188373 7.401579 6.516642 4.103677 6.126767 8.071512 8.405602 6.963033 2.404160 2.741224 2.404715 1.396410 0.000000 3.090245 4.559690 3.816930 3.174977 4.315655 5.414791 6.296012 6.307463 5.366382 5.585076 4.768758 5.294309 6.439228 7.287624 7.166328 6.183493 5.122017 4.452108 3.864588 4.286724 5.823782 7.212104 7.214826 6.452411 6.857790 8.217346 8.032380 6.406222 4.199456 4.119454 5.354576 6.439953 6.487085 5.466256 3.314114 5.643244 7.411945 7.479593 5.832053 1.349009 2.318651 2.741532 2.400984 1.392701 0.000000 3.046508 6.697848 5.750302 4.581995 6.279181 7.637418 8.424197 8.081266 6.793752 6.427542 5.139443 4.812914 5.917011 6.213802 5.480669 4.272794 3.798659 2.938493 4.631020 5.773512 8.222112 9.475425 8.906208 7.160684 6.768789 7.214251 6.070111 3.977484 3.026701 3.342462 4.236444 4.765806 4.530912 3.693870 3.386960 4.854027 5.672380 5.311294 3.982028 2.070677 1.084947 2.165013 3.397168 3.825380 3.281449 0.000000 5.211523 8.056011 7.296897 6.270049 7.878081 9.109753 9.903162 9.643331 8.475620 8.180118 7.040840 6.749838 7.644443 7.840926 7.160506 6.200331 5.926638 5.318098 6.564222 7.517025 9.587746 10.880589 10.436677 8.859613 8.393240 8.701100 7.590411 5.893740 5.187941 4.970298 5.575135 6.323827 6.496344 5.949324 4.678455 5.762619 7.018748 7.293989 6.397443 3.373493 2.148410 1.084244 2.169075 3.400212 3.825042 2.495485 0.000000 6.041514 7.646762 7.117139 6.419807 7.666634 8.651160 9.445692 9.396325 8.483447 8.481396 7.622819 7.721611 8.599029 9.069346 8.723515 7.873369 7.300625 6.757586 7.011245 7.574915 8.971318 10.280611 10.184094 9.187501 9.100522 9.870664 9.305470 7.835248 6.464133 6.021598 6.770793 7.853640 8.206485 7.546716 5.298061 6.713859 8.579160 9.149949 8.060249 3.877901 3.392123 2.161428 1.085265 2.160914 3.392020 4.309165 2.513999 0.000000 5.233078 5.665355 5.272760 4.953731 5.724790 6.492075 7.305662 7.471389 6.793664 7.132593 6.548162 7.103139 8.069068 8.889395 8.854408 8.007993 7.055899 6.515919 5.753744 5.900129 6.706516 8.040516 8.296002 7.910330 8.352852 9.710758 9.660994 8.233530 6.172201 5.802210 6.835427 8.062607 8.338863 7.458571 4.845346 6.834600 8.925276 9.365091 7.916040 3.372911 3.824797 3.400542 2.169060 1.084331 2.148037 4.908340 4.319383 2.513890 0.000000 3.080829 3.665026 2.948298 2.614159 3.373786 4.385076 5.308673 5.453303 4.645989 5.097241 4.474755 5.279594 6.437074 7.446292 7.486270 6.547412 5.336893 4.712807 3.449112 3.545523 4.758961 6.192514 6.399777 6.005694 6.723964 8.360314 8.431095 6.890818 4.454599 4.440860 5.734142 6.827738 6.831057 5.744006 3.600642 6.036737 7.824716 7.823405 6.053846 2.069148 3.280539 3.825245 3.397269 2.165752 1.084555 4.135268 4.908132 4.309341 2.496104 0.000000 C24H18CoN4O3(4) 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 0 451.2149999999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1498869 0.1205361 0.0935204 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= 596 596 596 596 596 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1515.26600347593 -1515.27366791936 -0.007664443432 -1515.28039076928 -0.006722849918 -1515.28125759218 -0.000866822904 -1515.28131380809 -0.000056215907 -1515.28132602995 -0.000012221861 -1515.28132778136 -0.000001751408 -1515.28132820266 -0.000000421303 -1515.28132842996 -0.000000227300 -1515.28132870181 -0.000000271849 -1515.28132894154 -0.000000239728 -1515.28132933172 -0.000000390182 -1515.28132970809 -0.000000376364 -1515.28132997516 -0.000000267073 -1515.28133002143 -0.000000046271 -1515.28133003481 -0.000000013382 -1515.28133003928 -0.000000004467 -1515.28133004237 -0.000000003091 -1515.28133004310 -0.000000000732 -1515.28133004341 -0.000000000304 -1515.28133004316 0.000000000252 -1515.28133004319 -0.000000000033 -1515.28133004330 -0.000000000114 -1515.28133004342 -0.000000000115 -1515.28133004347 -0.000000000051 -1515.28133004350 -0.000000000031 -1515.28133004349 0.000000000006 -1515.28133004351 -0.000000000022 -1515.28133004 28 3.7567 1.448436488391e+03 -1.030685981497e+04 3.958173506975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 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. 3.7567 alpha 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O V V V V V -0.242858 -0.233843 -0.224941 -0.221110 -0.214984 -0.208040 -0.186381 -0.177158 -0.076580 -0.067342 -0.065293 -0.048486 -0.042683 3.148194 3.233338 3.654284 3.059820 2.197083 1.518490 4.480334 2.292238 1.595313 1.611684 1.590277 1.382043 1.525157 beta 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V V V V -0.220159 -0.211443 -0.198482 -0.189470 -0.179453 -0.091399 -0.075379 -0.067455 -0.060251 -0.057188 -0.048577 -0.041807 -0.039389 2.024525 2.076480 5.148969 6.231021 2.186945 5.203518 1.844914 3.232179 4.304936 4.123426 1.450349 1.639732 1.977332 1.448436488391D+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 N C C C C C C C O N C H 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 59 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 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 0.00450 0.00328 0.06234 0.00075 -0.00039 0.00053 -0.00024 0.00192 0.00584 0.00569 0.00055 -0.00109 0.00121 0.00004 0.00526 0.00105 0.07660 0.07723 -0.00046 0.00004 -0.00006 0.00018 0.00041 0.00008 -0.00013 0.00023 -0.00016 0.04640 -0.00070 0.00070 0.00018 0.00135 0.00087 0.00044 0.00013 -0.00001 0.00016 0.00063 0.06889 -0.00062 0.00178 -0.00011 0.00168 -0.00095 0.00073 0.00024 0.00003 0.00021 0.00072 0.00131 -0.90943 1.22756 -12.59769 0.28273 -0.14694 0.20022 -0.09162 0.71944 0.62893 2.13242 0.20525 -0.40766 0.45463 0.01559 1.97004 0.39434 -15.47792 8.31824 -0.17415 0.05378 -0.09595 0.26749 0.60589 0.11598 -0.19232 0.34356 -0.23151 4.99683 -0.26405 0.26239 0.06883 0.50533 0.32642 0.64858 0.19673 -0.02023 0.23200 0.93379 7.41938 -0.23249 0.66585 -0.04217 0.62914 -0.35749 1.08164 0.35337 0.04173 0.31452 1.06692 0.00047 -0.32451 0.43802 -4.49517 0.10089 -0.05243 0.07144 -0.03269 0.25671 0.22442 0.76090 0.07324 -0.14546 0.16222 0.00556 0.70296 0.14071 -5.52291 2.96815 -0.06214 0.01919 -0.03424 0.09545 0.21620 0.04138 -0.06862 0.12259 -0.08261 1.78299 -0.09422 0.09363 0.02456 0.18032 0.11647 0.23143 0.07020 -0.00722 0.08278 0.33320 2.64742 -0.08296 0.23759 -0.01505 0.22449 -0.12756 0.38596 0.12609 0.01489 0.11223 0.38070 0.00044 -0.30335 0.40947 -4.20214 0.09431 -0.04901 0.06679 -0.03056 0.23998 0.20979 0.71130 0.06847 -0.13598 0.15165 0.00520 0.65713 0.13154 -5.16288 2.77467 -0.05809 0.01794 -0.03201 0.08923 0.20210 0.03869 -0.06415 0.11460 -0.07722 1.66676 -0.08808 0.08752 0.02296 0.16856 0.10888 0.21634 0.06562 -0.00675 0.07739 0.31148 2.47484 -0.07755 0.22211 -0.01407 0.20986 -0.11924 0.36080 0.11787 0.01392 0.10491 0.35589 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 -0.246384 -0.011138 -0.005233 -0.099725 0.003342 0.003329 0.001298 0.005673 0.011167 0.017365 0.023992 0.003817 0.003544 -0.003212 0.000669 -0.009996 -0.003098 -0.138001 0.150596 0.022941 0.000477 0.001547 0.003107 0.006139 0.002448 0.000043 -0.001196 -0.004283 0.097689 0.023820 0.009476 0.005049 0.006945 0.010368 0.016155 0.005009 0.003208 0.001958 -0.002447 -0.043723 0.002696 -0.001633 -0.002418 -0.005271 -0.015429 0.004803 0.000062 -0.001154 -0.003078 -0.013946 0.152679 0.015855 0.022157 0.174104 0.003502 0.002482 -0.001709 -0.000839 -0.007022 -0.005224 -0.003406 0.002350 0.003913 -0.000640 0.006796 0.011007 0.028183 0.179158 -0.091891 -0.003933 0.002199 -0.000129 -0.001337 -0.002515 0.000214 0.001302 0.003045 0.009570 -0.062906 -0.011589 -0.004981 -0.003135 -0.005432 -0.008545 -0.002997 -0.002039 -0.002003 -0.002223 -0.003583 -0.078621 -0.013499 -0.006201 -0.003472 -0.004759 -0.004624 -0.004497 -0.002460 -0.001940 -0.001307 0.002469 0.093705 -0.004717 -0.016924 -0.074379 -0.006844 -0.005812 0.000411 -0.004833 -0.004145 -0.012141 -0.020585 -0.006167 -0.007457 0.003852 -0.007465 -0.001011 -0.025085 -0.041157 -0.058705 -0.019009 -0.002675 -0.001417 -0.001771 -0.003624 -0.002662 -0.001345 -0.001850 -0.005287 -0.034784 -0.012231 -0.004495 -0.001914 -0.001514 -0.001824 -0.013158 -0.002970 -0.001205 0.000266 0.006030 0.122344 0.010803 0.007834 0.005890 0.010030 0.020053 -0.000306 0.002398 0.003094 0.004385 0.011477 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 0.040187 -0.017858 -0.016961 0.047691 -0.014231 -0.005359 -0.003152 -0.002524 -0.002467 0.001176 0.016830 0.014155 0.005467 0.003717 0.003567 0.002505 0.021834 -0.043509 -0.002409 -0.016860 -0.003689 -0.002136 -0.001128 0.002358 0.003815 0.002452 0.001245 -0.001558 -0.000424 0.011655 0.003425 -0.000173 -0.001965 -0.010667 0.018482 0.002828 0.000043 -0.001930 -0.009850 0.015374 -0.009178 -0.000736 0.000161 0.001201 0.000548 -0.014257 -0.001567 0.000196 0.000245 -0.003540 0.203061 0.000692 -0.001385 0.022477 -0.000904 0.000165 -0.000075 0.000313 0.000465 0.003444 0.004335 -0.000334 0.001905 -0.001184 0.001163 -0.001585 0.005343 -0.011423 0.007351 0.001347 -0.000194 -0.000066 0.000059 0.000471 0.000842 0.000371 0.000153 0.000002 0.065960 0.002467 0.003872 0.003452 0.007652 0.017772 -0.004575 0.000730 0.002071 0.004053 0.015314 -0.080667 -0.021196 -0.008160 -0.004153 -0.003964 -0.005368 -0.016776 -0.004317 -0.002148 -0.000807 0.003763 0.197655 -0.002984 0.003303 0.062382 0.000224 0.000338 -0.000202 0.000190 -0.000448 -0.000063 0.003811 0.001300 0.001500 -0.000495 0.000995 0.001502 0.005322 -0.045801 -0.001191 -0.000334 0.000262 0.000035 -0.000013 0.000058 0.000654 0.000509 0.000393 0.000007 0.004064 0.000406 0.000522 0.001073 -0.001659 -0.007931 -0.002974 0.000153 0.000046 -0.001732 -0.014032 -0.018217 0.006868 0.001329 -0.001168 -0.004593 -0.018382 0.011637 0.001836 -0.000580 -0.003685 -0.020263 0.8829 0.1097 -0.4566 -0.3841 0.7283 -0.5675 0.2703 0.6764 0.6851 -0.3464 -0.0225 0.3689 -43.745 -2.845 46.59 -15.609 -1.015 16.624 -14.592 -0.949 15.541 1 Co 59 0.8929 0.4479 0.0469 -0.0864 0.0683 0.9939 -0.4419 0.8915 -0.0997 -0.0201 -0.005 0.025 1.451 0.361 -1.812 0.518 0.129 -0.647 0.484 0.12 -0.604 2 O 17 -0.0083 -0.0872 0.9962 0.903 0.4274 0.0449 -0.4297 0.8999 0.0752 -0.0172 -0.0133 0.0305 -2.308 -1.789 4.097 -0.824 -0.638 1.462 -0.77 -0.597 1.367 3 C 13 0.9016 -0.0565 -0.429 0.3974 -0.2839 0.8726 0.171 0.9572 0.2335 -0.1134 -0.0844 0.1978 8.206 6.11 -14.316 2.928 2.18 -5.108 2.737 2.038 -4.775 4 O 17 0.7063 0.6977 0.1197 -0.0622 -0.1074 0.9923 -0.7051 0.7083 0.0325 -0.0109 -0.0068 0.0177 -1.458 -0.914 2.372 -0.52 -0.326 0.847 -0.486 -0.305 0.791 5 C 13 -0.0662 -0.0829 0.9944 0.6757 0.7296 0.1058 0.7342 -0.6789 -0.0077 -0.0059 -0.0024 0.0083 -0.785 -0.326 1.111 -0.28 -0.116 0.397 -0.262 -0.109 0.371 6 C 13 0.5327 0.8448 0.0511 -0.0404 -0.0349 0.9986 0.8453 -0.534 0.0155 -0.0037 4.0E-4 0.0033 -0.498 0.056 0.441 -0.178 0.02 0.157 -0.166 0.019 0.147 7 C 13 -0.0481 -0.0773 0.9958 0.3201 0.9432 0.0887 0.9462 -0.323 0.0206 -0.0049 -0.0017 0.0065 -0.653 -0.225 0.878 -0.233 -0.08 0.313 -0.218 -0.075 0.293 8 C 13 0.1279 0.9848 0.1175 -0.0483 -0.1121 0.9925 0.9906 -0.1326 0.0332 -0.0074 -0.0041 0.0115 -0.993 -0.552 1.545 -0.354 -0.197 0.551 -0.331 -0.184 0.515 9 C 13 -0.1154 0.027 0.9929 -0.0469 0.9984 -0.0326 0.9922 0.0503 0.114 -0.0125 -0.0053 0.0178 -0.484 -0.204 0.687 -0.173 -0.073 0.245 -0.161 -0.068 0.229 10 N 14 -0.0256 -0.184 0.9826 -0.4421 0.8837 0.154 0.8966 0.4304 0.104 -0.0214 -0.0112 0.0326 -2.873 -1.498 4.371 -1.025 -0.534 1.56 -0.958 -0.5 1.458 11 C 13 -0.6679 0.7107 -0.221 -0.1722 0.1414 0.9749 0.7241 0.6891 0.0279 -0.0114 -0.0059 0.0173 -1.524 -0.794 2.318 -0.544 -0.283 0.827 -0.508 -0.265 0.773 12 C 13 -0.1354 -0.0634 0.9888 0.7099 -0.7024 0.0522 0.6912 0.709 0.1401 -0.0078 -0.0017 0.0095 -1.049 -0.231 1.28 -0.374 -0.083 0.457 -0.35 -0.077 0.427 13 C 13 0.8181 -0.5708 0.0703 0.497 0.7632 0.413 -0.2894 -0.303 0.908 -0.0059 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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) GINC-N297 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 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