Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 123 C1[X(C19H14CoN6O3)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 419.17489999999987 1 1 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:43CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423017/Gau-91462.inp" -scrdir="/localscratch/423017/" chk=Co_32a_34_OH_LSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Co_32a_34_OH/Co_32a_34_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 59 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 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 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 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 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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= 14878 NPrTT= 82776 LenC2= 12839 LenP2D= 41318. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 527 RedAO= T EigKep= 1.66D-04 NBF= 527 NBsUse= 527 1.00D-06 EigRej= -1.00D+00 NBFU= 527 (5D, 7F) 17 18 19 20 21 22 23 36 37 38 39 40 41 43 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 24 25 27 28 30 31 32 35 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 42 6-31+g(d) 15 16 26 29 33 34 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 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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 7 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 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 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 406 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 43 43 43 1.00e+00 60 F 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 0 419.17489999999987 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:43CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.955258 0.000000 2.745627 1.240969 0.000000 1.943425 2.252475 1.308445 0.000000 2.731037 2.405479 1.505391 2.360666 0.000000 4.047217 3.031129 2.610505 3.693578 1.391263 0.000000 4.559835 4.413598 3.840117 4.733730 2.392045 1.401397 0.000000 4.067428 5.127178 4.261226 4.815913 2.770936 2.435940 1.397929 0.000000 2.758721 4.738884 3.650514 3.855743 2.371421 2.787199 2.404180 1.399194 0.000000 2.787177 5.829380 4.635720 4.450051 3.617679 4.241014 3.821026 2.597093 1.470176 0.000000 4.128674 7.170332 5.998015 5.841793 4.880432 5.282129 4.555941 3.173124 2.545910 1.392908 0.000000 4.713120 8.187633 6.970175 6.592563 6.019964 6.576341 5.933479 4.560686 3.793697 2.402645 1.396042 0.000000 4.243109 8.052998 6.812096 6.186134 6.133931 6.949006 6.566740 5.284806 4.217692 2.753658 2.408073 1.393874 0.000000 2.949129 6.859673 5.624660 4.881208 5.150761 6.151499 6.032145 4.913969 3.630255 2.345756 2.756916 2.404418 1.394822 0.000000 1.944284 5.664672 4.423785 3.860316 3.826849 4.810979 4.749378 3.727024 2.372947 1.368746 2.404924 2.776635 2.388330 1.341434 0.000000 1.845341 3.511894 2.354281 2.527234 1.340115 2.364137 2.714888 2.362427 1.345681 2.329578 3.658586 4.718975 4.794051 3.843673 2.507706 0.000000 4.881556 2.840262 2.886980 4.143397 2.151822 1.083443 2.177109 3.426147 3.870392 5.321046 6.360430 7.659627 8.017132 7.176891 5.835788 3.344796 0.000000 5.644116 5.145981 4.749755 5.739488 3.379141 2.155245 1.084300 2.148389 3.387541 4.729197 5.271751 6.667575 7.433176 7.008293 5.758336 3.799182 2.510204 0.000000 4.920464 6.204110 5.342200 5.849966 3.854105 3.420229 2.163876 1.083209 2.161807 2.895513 2.967126 4.341042 5.310281 5.223538 4.206455 3.348217 4.328795 2.485471 0.000000 4.928624 7.538833 6.439811 6.481692 5.157123 5.273276 4.300043 2.915962 2.800486 2.150023 1.083654 2.164333 3.399090 3.840206 3.381119 4.095084 6.313002 4.823477 2.357220 0.000000 5.796414 9.212865 8.006490 7.668291 6.990355 7.435946 6.658945 5.262290 4.690894 3.388813 2.154115 1.084279 2.158243 3.394125 3.860913 5.718337 8.513388 7.284661 4.846473 2.498006 0.000000 5.093292 8.988263 7.749541 7.023682 7.159594 8.016884 7.650078 6.362648 5.298413 3.836495 3.402631 2.167751 1.083477 2.144205 3.355698 5.823322 9.080225 8.510867 6.348829 4.315387 2.513724 0.000000 3.052022 6.992380 5.795926 4.848530 5.596782 6.740174 6.803896 5.793606 4.442623 3.309208 3.839115 3.398330 2.167218 1.082854 2.070600 4.377812 7.709664 7.824827 6.204601 4.922019 4.308863 2.490719 0.000000 4.221483 6.834411 6.022959 4.739686 6.703141 8.077574 8.725239 8.186491 6.824951 6.292139 7.244488 7.060289 5.870207 4.692677 4.959232 6.037942 8.737082 9.803141 8.927063 8.275061 7.992827 6.007413 3.747258 0.000000 2.939641 5.775780 4.860713 3.628160 5.410724 6.765976 7.376377 6.844166 5.500709 5.057592 6.096360 6.088775 5.045328 3.762997 3.780416 4.712128 7.464160 8.449872 7.600897 7.085976 7.081497 5.398647 3.013484 1.390321 0.000000 1.944589 5.082034 4.069700 2.833000 4.533985 5.904591 6.501856 5.972523 4.615493 4.246819 5.381183 5.513330 4.574717 3.194972 2.978281 3.788536 6.639316 7.585930 6.757187 6.349811 6.556371 5.084715 2.604916 2.368017 1.343351 0.000000 2.807346 5.604626 4.681224 3.461568 5.217841 6.566353 7.178184 6.659649 5.327240 4.921963 5.980566 6.017668 5.015796 3.726857 3.675434 4.526642 7.263938 8.248478 7.424148 6.954725 7.018813 5.410514 3.041682 2.685656 2.316926 1.351753 0.000000 2.817964 5.313509 4.393637 3.424360 4.753061 5.983618 6.535833 6.059267 4.842335 4.583692 5.633385 5.834766 5.060977 3.879583 3.589223 4.112553 6.676598 7.558627 6.806449 6.502503 6.819032 5.588711 3.526300 4.160030 3.621813 2.370968 1.477195 0.000000 1.976923 4.494333 3.458688 2.746355 3.530044 4.700458 5.189651 4.734203 3.572351 3.538550 4.696815 5.175000 4.676967 3.513405 2.803512 2.852519 5.454914 6.208867 5.515184 5.463559 6.193664 5.426465 3.526442 4.819266 3.916497 2.576167 2.376650 1.353459 0.000000 2.995249 4.695852 3.793187 3.504382 3.594385 4.464147 4.828961 4.468104 3.600189 3.796682 4.813715 5.452489 5.233086 4.304434 3.504498 3.106081 5.169202 5.734524 5.181794 5.381077 6.382797 6.036548 4.537933 6.152560 5.256773 3.919021 3.623307 2.312460 1.344866 0.000000 4.272133 5.671254 4.936555 4.626230 4.870737 5.630438 5.976444 5.659527 4.903779 4.997967 5.842531 6.332664 6.065138 5.251301 4.679606 4.487354 6.224722 6.785342 6.277501 6.377950 7.170194 6.734812 5.375706 6.834138 6.153135 4.819885 4.160188 2.685099 2.374442 1.389751 0.000000 4.676639 6.327027 5.612172 5.021216 5.810574 6.745126 7.188568 6.812969 5.885532 5.766346 6.605575 6.859886 6.328320 5.456337 5.151352 5.360999 7.329397 8.058225 7.447764 7.284685 7.698732 6.823576 5.315585 6.299990 5.890084 4.643091 3.649911 2.274940 2.713656 2.377017 1.392864 0.000000 4.117035 6.189741 5.404536 4.539405 5.784158 6.915482 7.447341 7.002984 5.882732 5.614653 6.534489 6.654738 5.890773 4.872566 4.719126 5.233011 7.544183 8.413175 7.695550 7.358522 7.554904 6.303271 4.499282 5.018113 4.746616 3.600584 2.440179 1.330137 2.382848 2.753156 2.398488 1.344244 0.000000 4.100830 6.656139 5.842903 4.585940 6.503862 7.861706 8.505670 7.981595 6.639313 6.142865 7.107124 6.967391 5.823807 4.644058 4.847957 5.850699 8.517673 9.575234 8.724881 8.118311 7.906154 6.006474 3.765822 2.402471 2.760061 2.379742 1.330032 2.445604 3.608417 4.748577 5.019160 4.184070 2.842315 0.000000 4.639908 7.188113 6.406449 5.099938 7.131977 8.518611 9.183496 8.645098 7.272914 6.718969 7.654648 7.422944 6.190345 5.038638 5.365382 6.475686 9.166494 10.266100 9.386348 8.699077 8.339921 6.264904 4.042614 1.393715 2.378871 2.705257 2.272643 3.652021 4.645715 5.889662 6.300081 5.523649 4.184479 1.345205 0.000000 5.095717 7.551808 6.798431 5.551910 7.499618 8.852448 9.500657 8.964652 7.622466 7.068183 7.962838 7.714754 6.508285 5.425636 5.763086 6.860187 9.488982 10.566338 9.686108 8.988177 8.600080 6.555520 4.482472 1.082731 2.157222 3.352122 3.768349 5.242627 5.866899 7.206604 7.915006 7.374497 6.082092 3.382363 2.167570 0.000000 3.019876 5.703967 4.796430 3.709077 5.244751 6.529065 7.098605 6.581940 5.304263 4.922560 5.939581 6.004585 5.081334 3.873293 3.781255 4.571500 7.224086 8.142427 7.319487 6.873442 6.980503 5.497109 3.314206 2.187016 1.083461 2.064381 3.278991 4.435012 4.453820 5.745533 6.795102 6.704999 5.650389 3.841324 3.392684 2.550092 0.000000 3.113063 4.422586 3.529272 3.587517 2.961019 3.594485 3.828970 3.534926 2.894513 3.404585 4.405559 5.281645 5.325554 4.507881 3.495941 2.565698 4.338234 4.689771 4.254899 4.795261 6.181787 6.243229 4.954263 6.818749 5.772496 4.483992 4.456005 3.285345 2.079374 1.082787 2.167995 3.380131 3.835131 5.668510 6.723929 7.833875 6.086135 0.000000 5.149711 6.152997 5.525004 5.422929 5.320454 5.846854 6.086407 5.855730 5.331515 5.541991 6.264574 6.832491 6.739111 6.061619 5.445656 5.055915 6.366675 6.762102 6.385379 6.647042 7.585283 7.427906 6.296299 7.914751 7.206572 5.867398 5.242644 3.767686 3.356429 2.155736 1.082600 2.168067 3.379879 6.083129 7.374666 8.995010 7.808274 2.519524 0.000000 5.756406 7.223830 6.595740 6.031121 6.823528 7.697231 8.125472 7.772882 6.904834 6.764269 7.517197 7.702911 7.167540 6.385266 6.173513 6.419685 8.230039 8.945806 8.362816 8.166021 8.474875 7.576253 6.207117 7.070822 6.801732 5.608005 4.505625 3.245180 3.797672 3.376769 2.164434 1.084619 2.068205 4.807305 6.147952 8.124812 7.671279 4.307743 2.526052 0.000000 5.720773 8.128834 7.410342 6.106669 8.189195 9.576607 10.257849 9.717789 8.343511 7.751220 8.633835 8.311892 7.027993 5.964333 6.391936 7.553132 10.200935 11.339523 10.447533 9.690355 9.180916 6.980766 4.928098 2.163852 3.377630 3.789333 3.243136 4.510354 5.612748 6.802704 7.072831 6.150375 4.811256 2.068196 1.084626 2.522725 4.323399 7.689512 8.127159 6.632546 0.000000 1.871764 4.373747 3.328602 2.709652 3.326657 4.474038 4.950209 4.504535 3.364968 3.389320 4.563831 5.098784 4.661410 3.514535 2.725781 2.659260 5.237379 5.966236 5.292330 5.302708 6.117948 5.446752 3.593228 4.213870 2.839438 2.698571 3.992283 4.494585 3.839399 4.837635 6.140136 6.513291 5.824103 5.067977 5.129187 4.759339 2.228439 4.790138 6.991693 7.584442 6.178274 0.000000 2.371701 4.546825 3.519631 3.238822 3.145570 4.067196 4.355764 3.875033 2.900356 3.058808 4.140130 4.829640 4.647090 3.699201 2.790522 2.468743 4.876972 5.314465 4.597948 4.739617 5.794363 5.513013 4.027490 5.138790 3.768927 3.572437 4.820113 5.152906 4.311143 5.122373 6.483742 7.022626 6.467957 5.950849 6.058069 5.645162 3.097535 4.876157 7.240211 8.105456 7.109735 0.971753 0.000000 C19H14CoN6O3(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 0 419.17489999999987 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:43CoO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2304247 0.1663238 0.1458256 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= 552 556 556 556 557 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1431.63275417059 -1431.63521381318 -0.002459642590 -1431.63932876255 -0.004114949372 -1431.57236233527 0.066966427283 -1431.65141779634 -0.079055461070 -1431.65834655691 -0.006928760575 -1431.65852155611 -0.000174999201 -1431.65855274529 -0.000031189180 -1431.65855841743 -0.000005672135 -1431.65855871099 -0.000000293560 -1431.65855876454 -0.000000053556 -1431.65855877427 -0.000000009724 -1431.65855877727 -0.000000003003 -1431.65855877803 -0.000000000758 -1431.65855877825 -0.000000000226 -1431.65855877831 -0.000000000060 -1431.65855878 16 -0.0000 1.364015123148e+03 -9.646496491535e+03 3.684077130005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 973287 IEndB= 973287 NGot= 13421772800 MDV= 13421117898 LenX= 13421117898 LenY= 13420803738 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 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.373585 -0.367674 -0.345178 -0.335469 -0.323778 -0.226539 -0.224751 -0.206260 -0.204725 -0.197976 5.100585 4.703010 3.013341 2.628379 3.685518 1.822185 1.721345 3.480561 5.182530 2.040093 beta 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.373585 -0.367674 -0.345178 -0.335469 -0.323778 -0.226539 -0.224751 -0.206260 -0.204725 -0.197976 5.100585 4.703010 3.013341 2.628379 3.685518 1.822185 1.721345 3.480561 5.182530 2.040093 1.364015123148D+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 Co O C O C C C C C C C C C C N N H H H H H H H C C N C C N C C C N N C H H H H H H O H 59 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N180 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_32a_34_OH/Co_32a_34_OH.com auto generated 1 1 Version=ES64L-G09RevE.01 State=1-A HF=-1431.6585588 S2=0. S2-1=0. S2A=0. 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