Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C21H18CoN4O3)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 415.1828999999998 1 1 AuxInfo=1/1/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;46/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:47CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/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;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417820/Gau-5456.inp" -scrdir="/localscratch/417820/" chk=Co_31a_24_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_31a_24_OH/Co_31a_24_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 59 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 16 1 58.9331978 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 15.9949146 1.0078250 7 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 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 (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= 16653 NPrTT= 90249 LenC2= 14290 LenP2D= 44944. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 539 RedAO= T EigKep= 2.34D-04 NBF= 539 NBsUse= 539 1.00D-06 EigRej= -1.00D+00 NBFU= 539 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 47 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 2.7800000000e+00 1.0000000000e+00 2 4 46 6-31+g(d) 15 16 24 35 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 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. 46 8 No pseudopotential on this center. 47 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 424 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 47 47 47 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 0 415.1828999999998 AuxInfo=1/1/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;46/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:47CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/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;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.956253 0.000000 2.746310 1.241943 0.000000 1.940898 2.251504 1.306264 0.000000 2.735688 2.404713 1.503695 2.357362 0.000000 4.054264 3.024902 2.606101 3.688811 1.391280 0.000000 4.571865 4.407748 3.836818 4.731371 2.392005 1.401087 0.000000 4.080325 5.121442 4.257088 4.813720 2.767863 2.433570 1.397417 0.000000 2.770908 4.733573 3.645629 3.853251 2.365796 2.783566 2.403966 1.399667 0.000000 2.803548 5.828536 4.635132 4.453445 3.614497 4.238199 3.819534 2.594974 1.470700 0.000000 4.147109 7.163405 5.992878 5.844072 4.871126 5.269954 4.543021 3.160625 2.541643 1.392873 0.000000 4.737162 8.187840 6.971896 6.603489 6.015231 6.567025 5.921548 4.548729 3.791380 2.402941 1.395837 0.000000 4.266994 8.060722 6.819860 6.203018 6.133514 6.944478 6.559113 5.275296 4.215385 2.750624 2.405553 1.393532 0.000000 2.972636 6.873941 5.637795 4.902037 5.155374 6.153235 6.030907 4.909048 3.629271 2.341084 2.753737 2.404608 1.394889 0.000000 1.961731 5.672900 4.431178 3.871107 3.830577 4.815074 4.754069 3.729624 2.376582 1.371169 2.410649 2.784976 2.393112 1.341942 0.000000 1.853685 3.511366 2.353013 2.525736 1.339084 2.365517 2.718512 2.363956 1.343881 2.329255 3.654958 4.719309 4.796052 3.848051 2.511831 0.000000 4.885477 2.829916 2.880186 4.135553 2.151442 1.083464 2.177075 3.424372 3.866711 5.318041 6.347760 7.649626 8.012391 7.178933 5.839541 3.345204 0.000000 5.656079 5.139058 4.746109 5.736580 3.379460 2.155636 1.084244 2.148623 3.387868 4.727503 5.257255 6.652538 7.422879 7.005341 5.762607 3.802745 2.511335 0.000000 4.933813 6.198123 5.338030 5.848040 3.850998 3.417964 2.162834 1.083197 2.162943 2.892390 2.951740 4.323731 5.295374 5.213824 4.207010 3.349280 4.327331 2.485177 0.000000 4.942892 7.521880 6.426070 6.476223 5.140165 5.252261 4.278143 2.896433 2.792282 2.149473 1.083486 2.163942 3.396879 3.836778 3.385506 4.086267 6.291114 4.799635 2.334557 0.000000 5.820358 9.209659 8.005637 7.677854 6.982894 7.422631 6.642513 5.247294 4.687502 3.389421 2.154582 1.084354 2.159140 3.395007 3.869323 5.717287 8.498884 7.263995 4.825497 2.498566 0.000000 5.115732 8.997118 7.758136 7.041969 7.159234 8.012022 7.641785 6.352626 5.295815 3.833246 3.400718 2.167648 1.083374 2.143503 3.358606 5.825079 9.075074 8.499542 6.333130 4.314204 2.515595 0.000000 3.079407 7.020728 5.821714 4.882484 5.611409 6.751348 6.810153 5.793997 4.446145 3.306453 3.835180 3.394793 2.162060 1.082006 2.071047 4.389398 7.721909 7.829201 6.198697 4.917834 4.305128 2.482256 0.000000 1.971257 5.080636 4.075513 2.834504 4.555297 5.928803 6.538809 6.017985 4.662635 4.308608 5.452845 5.597167 4.661396 3.281167 3.043641 3.822923 6.654628 7.622624 6.807121 6.416216 6.641729 5.169934 2.698112 0.000000 2.943139 6.157213 5.162174 3.953332 5.561055 6.900029 7.406700 6.765122 5.392400 4.807631 5.777562 5.687137 4.595050 3.341449 3.485933 4.726338 7.663321 8.481888 7.458710 6.794361 6.662458 4.907744 2.548558 1.351491 0.000000 4.250528 7.155574 6.272770 5.001635 6.836696 8.199942 8.767622 8.145909 6.767769 6.135975 7.028691 6.778752 5.558530 4.430314 4.787471 6.071576 8.911099 9.845893 8.835365 8.073080 7.687622 5.647707 3.465026 2.399071 1.390935 0.000000 4.754602 7.201670 6.451809 5.145978 7.220109 8.610428 9.308743 8.798809 7.431273 6.914565 7.880528 7.680228 6.457333 5.285875 5.562255 6.600318 9.233517 10.390683 9.556811 8.918499 8.607856 6.545095 4.303073 2.786659 2.401941 1.396126 0.000000 4.186261 6.256351 5.572761 4.295751 6.436577 7.814401 8.600061 8.209251 6.891671 6.556866 7.631402 7.607071 6.501314 5.238383 5.276442 5.951634 8.373399 9.668117 9.032203 8.618435 8.588253 6.747203 4.386696 2.397132 2.742695 2.402404 1.395675 0.000000 2.853012 5.127234 4.319293 3.050444 5.079707 6.453976 7.214223 6.837744 5.540871 5.315306 6.471499 6.618897 5.661940 4.322784 4.109595 4.576512 7.054341 8.281751 7.681691 7.410656 7.648077 6.099454 3.669211 1.349802 2.328406 2.745317 2.403689 1.391772 0.000000 3.008714 6.406803 5.347815 4.279998 5.516204 6.770124 7.130009 6.390904 5.053107 4.370889 5.236372 5.121683 4.101560 2.963097 3.145029 4.573061 7.595652 8.177635 6.999220 6.232306 6.063874 4.446239 2.360809 2.078975 1.083920 2.161076 3.395461 3.825955 3.292514 0.000000 5.083197 8.055971 7.166064 5.928075 7.662038 8.995954 9.494449 8.807184 7.440048 6.706574 7.476692 7.097017 5.842942 4.876942 5.389403 6.844438 9.731412 10.560193 9.432408 8.523659 7.927277 5.791333 3.913917 3.366329 2.141304 1.083833 2.170695 3.399378 3.828274 2.482527 0.000000 5.839111 8.137335 7.454662 6.153717 8.279556 9.670768 10.389660 9.882273 8.512246 7.961976 8.882379 8.598984 7.325348 6.230550 6.600988 7.683500 10.267301 11.470895 10.632376 9.933286 9.484423 7.300506 5.204272 3.871577 3.391972 2.160640 1.084919 2.160721 3.393731 4.305437 2.517181 0.000000 4.987587 6.573546 6.037098 4.831537 7.012143 8.357147 9.216127 8.913988 7.643518 7.390103 8.475063 8.475533 7.390453 6.152988 6.157727 6.653635 8.831864 10.261970 9.763756 9.437329 9.447048 7.621082 5.324701 3.364678 3.825776 3.398783 2.169134 1.083909 2.142149 4.908455 4.320245 2.515630 0.000000 2.838124 4.512061 3.787735 2.653931 4.608596 5.927950 6.759650 6.514856 5.318407 5.300613 6.507698 6.813866 6.009935 4.693489 4.265858 4.282083 6.455060 7.794307 7.403092 7.362186 7.850496 6.551856 4.226347 2.068713 3.286460 3.826626 3.400196 2.168665 1.082378 4.143440 4.908823 4.312229 2.495367 0.000000 2.004486 4.381653 3.358180 2.747297 3.382179 4.521729 5.020128 4.606832 3.491871 3.574160 4.772256 5.339134 4.912501 3.752407 2.922109 2.755816 5.263575 6.027612 5.402483 5.491924 6.360796 5.702144 3.828170 2.787632 3.003263 4.275688 5.136375 4.990049 3.932995 2.583571 4.814016 6.151004 5.923043 4.257137 0.000000 2.972246 5.350612 4.342811 3.972502 3.973906 4.837786 5.012213 4.426553 3.478629 3.414706 4.346330 4.901092 4.674287 3.810934 3.088438 3.222478 5.649626 5.924065 5.022789 4.964003 5.816444 5.466414 4.108404 3.872096 3.807713 5.057145 6.117090 6.142641 5.129359 3.042010 5.380273 7.096225 7.128661 5.497974 1.349813 0.000000 4.284354 6.134538 5.297495 5.001893 5.023640 5.736380 5.908868 5.444591 4.699511 4.688070 5.455123 5.939105 5.740738 5.006621 4.433298 4.476105 6.422503 6.703211 5.961032 5.970800 6.746361 6.427360 5.228089 4.937606 4.633130 5.692825 6.830609 7.031272 6.166229 3.791342 5.814510 7.716298 8.027269 6.619715 2.401169 1.391724 0.000000 4.796513 6.068993 5.425883 5.072701 5.505826 6.287781 6.714899 6.460248 5.697768 5.812883 6.715468 7.186753 6.843026 5.953252 5.384670 5.195293 6.809123 7.509743 7.097823 7.272301 8.038913 7.475673 5.975833 5.129888 4.768482 5.621442 6.660193 6.913649 6.206108 4.101170 5.706730 7.456384 7.854220 6.702866 2.793529 2.403105 1.394934 0.000000 4.227947 5.192766 4.633948 4.132818 5.068503 6.030440 6.712725 6.579917 5.694255 5.898519 6.997167 7.491389 7.000870 5.900139 5.272774 4.896053 6.473473 7.587753 7.372154 7.645165 8.444433 7.643372 5.764711 4.322122 4.110451 4.885813 5.723421 5.861083 5.209360 3.738534 5.138272 6.515595 6.726055 5.679153 2.401925 2.740100 2.398825 1.395681 0.000000 2.894408 4.278552 3.533633 2.845965 4.030086 5.173824 5.913007 5.729837 4.703959 4.907499 6.123874 6.650222 6.116421 4.896053 4.176128 3.769259 5.706843 6.881417 6.592946 6.836456 7.669964 6.816427 4.753961 3.078775 3.174201 4.160216 4.894705 4.808785 3.971648 2.978509 4.666147 5.814287 5.677084 4.362564 1.352776 2.323831 2.740749 2.403301 1.390692 0.000000 3.040373 5.764935 4.668086 4.383703 3.985262 4.722898 4.615284 3.781085 2.848521 2.562434 3.328854 3.925059 3.893025 3.243650 2.517981 3.004727 5.655631 5.503358 4.220748 3.921359 4.807463 4.758208 3.795817 4.181263 4.187926 5.496310 6.569092 6.551234 5.464754 3.380614 5.826571 7.573005 7.537845 5.768675 2.082318 1.081992 2.151442 3.388909 3.821860 3.292557 0.000000 5.111719 7.017623 6.175687 5.969601 5.711567 6.255252 6.213217 5.660351 5.075629 4.979456 5.500283 5.937500 5.896842 5.400921 4.923092 5.110583 6.965396 6.903404 5.998796 5.897405 6.610384 6.544123 5.737611 5.844688 5.470301 6.510042 7.721011 7.984871 7.119597 4.529839 6.528433 8.586886 9.003843 7.578780 3.366541 2.140854 1.083802 2.169419 3.396437 3.823589 2.466980 0.000000 5.881140 6.919290 6.379048 6.082638 6.468356 7.151174 7.549903 7.341133 6.673419 6.793630 7.613740 8.052612 7.736484 6.924554 6.414562 6.222773 7.602416 8.268682 7.924601 8.118487 8.843968 8.317382 6.935734 6.142713 5.682026 6.402973 7.454239 7.804702 7.189089 4.997718 6.359421 8.168651 8.731825 7.716971 3.878347 3.393498 2.160629 1.084820 2.161664 3.393660 4.297150 2.517428 0.000000 5.027002 5.481905 5.126766 4.620623 5.783378 6.735761 7.542154 7.525272 6.662265 6.919060 8.051807 8.531925 7.980182 6.835108 6.237917 5.763053 7.050825 8.392309 8.358926 8.708268 9.494412 8.580925 6.598662 4.888949 4.657847 5.196879 5.881069 6.049581 5.576248 4.449976 5.411114 6.554775 6.819696 6.051173 3.367893 3.823031 3.396256 2.169921 1.083888 2.139868 4.904398 4.318968 2.518395 0.000000 2.883933 3.829011 3.205966 2.319177 4.068386 5.307544 6.223430 6.148075 5.088537 5.351134 6.648257 7.167817 6.545496 5.224189 4.510277 3.966177 5.744202 7.213011 7.088599 7.396687 8.224428 7.221932 4.952697 2.745507 3.095153 3.923677 4.362845 4.088160 3.304668 3.272414 4.595335 5.265047 4.845625 3.623195 2.074926 3.285645 3.822458 3.396072 2.161547 1.082389 4.151395 4.904658 4.306978 2.482656 0.000000 1.886244 4.372225 3.323912 2.672836 3.343340 4.501009 4.982286 4.527394 3.374292 3.364318 4.515536 5.025229 4.568996 3.434537 2.692429 2.668847 5.263408 6.001772 5.312663 5.261871 6.039583 5.338218 3.505607 2.695035 3.923269 4.969930 5.060633 4.135892 2.829787 4.309630 5.934640 6.078503 4.645553 2.308790 3.888310 4.800497 6.147646 6.676005 6.018507 4.640581 4.661595 6.920005 7.759710 6.713128 4.342885 0.000000 2.378299 4.774267 3.717720 3.344565 3.352781 4.297852 4.539767 3.967723 2.928284 2.901746 3.914475 4.511705 4.278072 3.365782 2.577367 2.574276 5.134503 5.506605 4.646177 4.564411 5.469180 5.111885 3.693957 3.501212 4.620208 5.725540 5.907303 5.041063 3.763674 4.853501 6.632366 6.921187 5.546208 3.262475 4.323100 5.026806 6.409965 7.100410 6.592733 5.252077 4.688147 7.071807 8.181784 7.368766 5.091798 0.971432 0.000000 C21H18CoN4O3(1+) 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 0 415.1828999999998 AuxInfo=1/1/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;46/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:47CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/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;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2116845 0.1666584 0.1446273 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= 561 565 566 566 567 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1400.77259918174 -1400.78099951838 -0.008400336638 -1400.77084468167 0.010154836714 -1400.76934556626 0.001499115403 -1400.78871244269 -0.019366876430 -1400.78951736961 -0.000804926915 -1400.78953952733 -0.000022157717 -1400.78954879465 -0.000009267326 -1400.78954938501 -0.000000590358 -1400.78954941992 -0.000000034914 -1400.78954943094 -0.000000011010 -1400.78954943170 -0.000000000761 -1400.78954943194 -0.000000000247 -1400.78954943198 -0.000000000035 -1400.78954943 14 -0.0000 1.333854437511e+03 -9.606178809068e+03 3.689176638150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10684643808. IVT= 1014621 IEndB= 1014621 NGot= 13421772800 MDV= 2831194965 LenX= 2831194965 LenY= 2830867209 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 145530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -0.0000 alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.253428 -0.247655 -0.242352 -0.238481 -0.212146 -0.121024 -0.114199 -0.105574 -0.100001 -0.078959 2.539253 2.281625 6.273406 6.224235 4.714644 6.911980 1.999613 6.312684 2.145339 1.733096 beta 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.253428 -0.247655 -0.242352 -0.238481 -0.212146 -0.121024 -0.114199 -0.105574 -0.100001 -0.078959 2.539253 2.281625 6.273406 6.224235 4.714644 6.911980 1.999613 6.312684 2.145339 1.733096 1.333854437511D+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 Co 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 O 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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) GINC-N327 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_31a_24_OH/Co_31a_24_OH.com auto generated 1 1 Version=ES64L-G09RevE.01 State=1-A HF=-1400.7895494 S2=0. S2-1=0. S2A=0. 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