Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 117 C1[X(C19H13FeN6O2)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 400.08729999999986 1 5 AuxInfo=1/0/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/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12.2;/rA:41FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418276/Gau-72292.inp" -scrdir="/localscratch/418276/" chk=Fe_32a_34_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/Fe_32a_34_VAC/Fe_32a_34_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 56 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 55.9349393 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 0 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 0.0000000 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= 13530 NPrTT= 76006 LenC2= 11230 LenP2D= 36139. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 504 RedAO= T EigKep= 5.36D-04 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 (5D, 7F) 17 18 19 20 21 22 23 36 37 38 39 40 41 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 2.4620000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 26 29 33 34 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 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. 0.10000e-02 0.10000e-05 F 1 389 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 41 41 41 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 0 400.08729999999986 AuxInfo=1/0/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/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12.2;/rA:41FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199791 0.000000 2.983647 1.251957 0.000000 2.132979 2.256837 1.292244 0.000000 3.016987 2.393041 1.511246 2.371109 0.000000 4.360297 2.919495 2.569869 3.673983 1.393335 0.000000 4.916469 4.309393 3.819334 4.759197 2.392608 1.398316 0.000000 4.413507 5.053881 4.252891 4.875816 2.746946 2.417375 1.394609 0.000000 3.089494 4.713310 3.662222 3.944538 2.337017 2.767725 2.407717 1.402088 0.000000 3.133004 5.908436 4.742537 4.670588 3.637005 4.241964 3.805379 2.558973 1.479673 0.000000 4.480020 7.201523 6.075641 6.064625 4.858437 5.213673 4.452530 3.063484 2.536766 1.398526 0.000000 5.054765 8.306614 7.121463 6.908919 6.040936 6.536546 5.839815 4.454610 3.793443 2.407466 1.394955 0.000000 4.547615 8.294998 7.056581 6.595454 6.221887 6.979486 6.533447 5.215860 4.232277 2.755525 2.407231 1.395396 0.000000 3.225330 7.163501 5.912683 5.322273 5.275732 6.229492 6.046936 4.873373 3.641748 2.327587 2.740807 2.396482 1.393917 0.000000 2.278845 5.904776 4.661664 4.222448 3.938200 4.892956 4.789737 3.716294 2.391150 1.356396 2.404140 2.785827 2.402594 1.344098 0.000000 2.157794 3.535808 2.390985 2.603665 1.342272 2.391539 2.760156 2.386577 1.345371 2.372913 3.685327 4.774594 4.884248 3.943857 2.602670 0.000000 5.161108 2.667987 2.811332 4.071348 2.153917 1.083422 2.172879 3.410302 3.850593 5.322978 6.288354 7.618075 8.054695 7.268553 5.926395 3.365237 0.000000 6.001049 5.016632 4.719209 5.751673 3.383778 2.158791 1.084696 2.151181 3.394248 4.701292 5.138781 6.531705 7.362412 6.996919 5.782839 3.844840 2.514287 0.000000 5.255929 6.126359 5.335075 5.919147 3.830209 3.401649 2.154723 1.083358 2.167511 2.825090 2.799452 4.158679 5.162368 5.111929 4.144209 3.367937 4.313394 2.481054 0.000000 5.279376 7.474492 6.444877 6.632907 5.082829 5.145380 4.141054 2.777197 2.784555 2.161300 1.083383 2.155933 3.394079 3.823973 3.381390 4.094816 6.174679 4.628660 2.157035 0.000000 6.137877 9.297878 8.134494 7.972425 6.987695 7.361491 6.526680 5.133400 4.684034 3.394480 2.153776 1.084807 2.160890 3.389299 3.870620 5.762897 8.432012 7.098675 4.636677 2.486205 0.000000 5.368811 9.271685 8.024673 7.471177 7.261797 8.055243 7.615403 6.290595 5.314069 3.838718 3.402274 2.169415 1.083907 2.151113 3.371535 5.920213 9.127924 8.433370 6.191122 4.309284 2.516921 0.000000 3.227875 7.387153 6.146152 5.349723 5.761168 6.859840 6.851298 5.771688 4.457367 3.289645 3.825214 3.392812 2.164711 1.085174 2.066553 4.487979 7.851181 7.849122 6.109599 4.908048 4.307178 2.496872 0.000000 4.475814 7.003796 6.253282 4.971320 7.079998 8.465592 9.271439 8.863884 7.530351 7.258772 8.398848 8.430007 7.335240 6.044128 6.002245 6.567635 9.004608 10.342813 9.681713 9.377827 9.431107 7.598687 5.184645 0.000000 3.171221 5.930491 5.070895 3.807538 5.784210 7.165717 7.930225 7.513296 6.190270 5.978211 7.168620 7.317801 6.330417 4.981294 4.769909 5.231325 7.753330 9.001517 8.336443 8.115570 8.352826 6.737125 4.255890 1.389883 0.000000 2.204138 5.421748 4.434564 3.185431 4.994842 6.384391 7.081783 6.611176 5.267906 5.048459 6.252139 6.460361 5.547699 4.178363 3.866077 4.340492 7.042886 8.163009 7.423588 7.184105 7.508787 6.045529 3.568792 2.383346 1.345442 0.000000 3.068559 6.105864 5.175708 3.973304 5.736176 7.091999 7.765424 7.273375 5.947798 5.656264 6.764488 6.874143 5.917576 4.649668 4.495961 5.086868 7.737056 8.832455 8.049148 7.698486 7.873644 6.313847 3.989578 2.691938 2.305479 1.349119 0.000000 3.078948 6.043556 5.076050 4.091550 5.393576 6.639129 7.186812 6.655543 5.411244 5.129644 6.146441 6.315024 5.525146 4.393906 4.163777 4.700242 7.327264 8.212565 7.370293 7.003652 7.270077 5.994547 3.983599 4.183163 3.648489 2.409179 1.491745 0.000000 2.227224 5.274577 4.205136 3.424641 4.245368 5.432403 5.882377 5.320875 4.106583 3.926190 4.996412 5.362863 4.792119 3.671359 3.145516 3.469203 6.194981 6.902633 6.035257 5.786332 6.347775 5.457920 3.579053 4.899280 4.012504 2.667556 2.406194 1.347429 0.000000 3.200987 5.679189 4.679169 4.218968 4.432099 5.373370 5.631088 5.048630 4.049182 3.919245 4.774165 5.213330 4.906073 4.072649 3.528657 3.702631 6.144922 6.554131 5.645783 5.406231 6.089991 5.606796 4.245830 6.223042 5.355941 4.011417 3.645646 2.303841 1.344436 0.000000 4.504062 6.748993 5.862689 5.392878 5.702691 6.555583 6.785774 6.233597 5.344873 5.143257 5.804987 6.083051 5.747646 5.079869 4.765591 5.064930 7.253118 7.631378 6.740721 6.387160 6.836598 6.288585 5.157045 6.870841 6.223933 4.899626 4.181401 2.690234 2.382097 1.390269 0.000000 4.934327 7.335949 6.484399 5.792807 6.586635 7.583011 7.951841 7.415374 6.399907 6.107990 6.829377 6.943990 6.363358 5.600280 5.469299 5.959457 8.238069 8.849052 7.975947 7.526617 7.715392 6.749444 5.406097 6.286434 5.908932 4.687018 3.653517 2.278094 2.714817 2.370281 1.393179 0.000000 4.385786 7.046747 6.171134 5.262881 6.482170 7.643942 8.149743 7.620584 6.454101 6.128268 7.000075 7.067916 6.285961 5.328060 5.246109 5.836654 8.294389 9.127726 8.272257 7.817677 7.929970 6.633762 4.911160 4.989079 4.738781 3.621683 2.436633 1.336485 2.384267 2.747314 2.402345 1.344522 0.000000 4.371113 7.130127 6.310874 5.078635 7.001250 8.359957 9.081137 8.608818 7.282364 6.945301 8.001963 7.995488 6.936588 5.733020 5.743144 6.409653 8.950582 10.144785 9.379851 8.961494 8.955313 7.184611 4.937411 2.401886 2.746158 2.384136 1.335787 2.435717 3.618152 4.736008 4.987567 4.125477 2.781910 0.000000 4.912377 7.510339 6.758079 5.474148 7.569294 8.956144 9.742544 9.304599 7.959608 7.632543 8.722399 8.689360 7.563592 6.327119 6.370711 7.027571 9.505548 10.816550 10.103070 9.710012 9.661033 7.763085 5.439584 1.392831 2.369524 2.715776 2.279124 3.653915 4.685034 5.907092 6.285547 5.468553 4.125760 1.344648 0.000000 5.332311 7.611728 6.942928 5.695454 7.823884 9.188926 10.023202 9.647368 8.333650 8.072882 9.201791 9.208630 8.093481 6.831158 6.821301 7.364082 9.684882 11.082401 10.467385 10.181054 10.195494 8.310544 5.950985 1.082737 2.162207 3.367074 3.774658 5.265888 5.952637 7.284459 7.953239 7.356483 6.048567 3.382507 2.168136 0.000000 3.202158 5.713819 4.879401 3.718413 5.552836 6.885020 7.642628 7.262885 5.994342 5.853936 7.053553 7.270463 6.361205 5.030017 4.725588 5.048954 7.455317 8.690357 8.085482 7.961818 8.305183 6.822033 4.408088 2.171618 1.084405 2.071231 3.274210 4.480350 4.583369 5.892922 6.910949 6.758247 5.666460 3.829339 3.377236 2.533606 0.000000 3.235100 5.397127 4.389216 4.198501 3.824072 4.588305 4.679841 4.065592 3.207927 3.235456 4.045706 4.701924 4.673471 3.968145 3.212619 3.081566 5.417171 5.562905 4.624146 4.538809 5.555660 5.508180 4.404483 6.909436 5.892080 4.581064 4.477151 3.272938 2.070998 1.084858 2.172707 3.378585 3.830931 5.663394 6.756028 7.937309 6.263177 0.000000 5.363621 7.302422 6.479043 6.179149 6.169215 6.834067 6.926487 6.391498 5.696308 5.538302 6.019002 6.325643 6.180471 5.706583 5.387306 5.589510 7.506438 7.663422 6.786290 6.454249 6.960812 6.719283 5.919896 7.953345 7.285479 5.953010 5.264231 3.773056 3.366255 2.163005 1.082843 2.168073 3.382643 6.047217 7.355696 9.035636 7.939022 2.535412 0.000000 6.015741 8.268712 7.480029 6.808500 7.602467 8.548377 8.896965 8.373622 7.412536 7.098266 7.727608 7.769935 7.194049 6.533671 6.490486 7.011738 9.167571 9.753284 8.889631 8.391311 8.464876 7.488726 6.314385 7.029871 6.800368 5.640591 4.502472 3.249180 3.799315 3.371415 2.163439 1.085161 2.067517 4.731826 6.064934 8.074713 7.703965 4.308991 2.523338 0.000000 5.993982 8.446590 7.758173 6.482371 8.620074 10.002374 10.809195 10.378824 9.034151 8.681490 9.738443 9.641721 8.471424 7.286300 7.408119 8.103147 10.522650 11.880343 11.172503 10.737198 10.584548 8.586637 6.354995 2.163385 3.370834 3.800223 3.249634 4.501757 5.637767 6.797783 7.027971 6.063620 4.730457 2.067561 1.085135 2.524087 4.307834 7.701208 8.072868 6.509581 0.000000 C19H13FeN6O2(1+,5) 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 0 400.08729999999986 AuxInfo=1/0/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/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12.2;/rA:41FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2307150 0.1457310 0.1217511 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= 528 528 528 528 528 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1334.21790223465 -1334.22161370420 -0.003711469547 -1334.23166033835 -0.010046634146 -1334.23254424166 -0.000883903313 -1334.23269394474 -0.000149703083 -1334.23272590083 -0.000031956089 -1334.23273206817 -0.000006167341 -1334.23273364454 -0.000001576364 -1334.23273498089 -0.000001336355 -1334.23273627936 -0.000001298471 -1334.23273672393 -0.000000444565 -1334.23273683535 -0.000000111422 -1334.23273687106 -0.000000035713 -1334.23273688439 -0.000000013333 -1334.23273689222 -0.000000007824 -1334.23273689618 -0.000000003964 -1334.23273689811 -0.000000001931 -1334.23273689849 -0.000000000377 -1334.23273689868 -0.000000000192 -1334.23273689881 -0.000000000123 -1334.23273689889 -0.000000000088 -1334.23273689899 -0.000000000093 -1334.23273689914 -0.000000000153 -1334.23273689929 -0.000000000146 -1334.23273689937 -0.000000000080 -1334.23273689939 -0.000000000024 -1334.23273689939 0.000000000003 -1334.23273689938 0.000000000007 -1334.23273689937 0.000000000009 -1334.23273690 29 6.0269 1.273503811629e+03 -8.526845430895e+03 3.195175855312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8175937474. IVT= 893236 IEndB= 893236 NGot= 13421772800 MDV= 5323262135 LenX= 5323262135 LenY= 5322974303 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= 127260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0269 alpha 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O O O O O O O O O V V V V V -0.264768 -0.261909 -0.259646 -0.253690 -0.247593 -0.247084 -0.236211 -0.224061 -0.202914 -0.114505 -0.099633 -0.095390 -0.086258 -0.084129 1.604859 2.818547 2.692594 3.513824 2.741254 6.030466 1.315089 3.947655 4.759344 1.664411 1.653292 1.609534 1.609690 1.712135 beta 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O O O O O V V V V V V V V V -0.263572 -0.246603 -0.239484 -0.236428 -0.166134 -0.126136 -0.109309 -0.108127 -0.101527 -0.091619 -0.086144 -0.082354 -0.079215 -0.060776 1.874646 1.983743 2.388636 1.287548 6.105373 3.930016 2.998704 5.629450 2.439159 2.941667 2.228684 2.715697 4.224089 1.819471 1.273503811629D+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 Fe 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 57 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 0.00002 0.00455 -0.00243 0.05755 -0.00446 0.00223 -0.00236 0.00283 -0.00440 -0.00186 0.00076 -0.00057 0.00272 0.00144 0.06214 0.07443 0.00035 0.00034 0.00033 0.00032 0.00013 0.00026 0.00124 0.00045 0.00021 0.03671 -0.00033 -0.00099 0.06263 -0.00158 0.00063 0.00084 0.00020 -0.00008 0.00098 0.00012 0.00058 0.00060 0.00015 -0.00001 -0.00006 0.00063 -0.68901 -0.68229 -8.72236 -1.25227 0.62549 -0.66203 0.79437 -1.23600 -0.52399 0.21402 -0.16130 0.76383 0.40346 5.01941 6.01217 0.38977 0.38297 0.36954 0.35298 0.14032 0.28762 1.38078 0.12523 0.05851 2.96519 -0.09151 -0.27866 5.05931 -0.44427 0.17633 0.23504 0.01643 -0.00628 0.27549 0.13094 0.65101 0.66930 0.16908 -0.01257 -0.07228 0.00022 -0.24586 -0.24346 -3.11236 -0.44684 0.22319 -0.23623 0.28345 -0.44103 -0.18697 0.07637 -0.05756 0.27255 0.14396 1.79105 2.14529 0.13908 0.13665 0.13186 0.12595 0.05007 0.10263 0.49270 0.04469 0.02088 1.05805 -0.03265 -0.09943 1.80529 -0.15853 0.06292 0.08387 0.00586 -0.00224 0.09830 0.04672 0.23230 0.23882 0.06033 -0.00448 -0.02579 0.00021 -0.22983 -0.22759 -2.90947 -0.41771 0.20864 -0.22083 0.26497 -0.41228 -0.17478 0.07139 -0.05380 0.25479 0.13458 1.67429 2.00544 0.13001 0.12775 0.12327 0.11774 0.04681 0.09594 0.46058 0.04177 0.01952 0.98908 -0.03052 -0.09295 1.68760 -0.14819 0.05882 0.07840 0.00548 -0.00209 0.09190 0.04368 0.21715 0.22326 0.05640 -0.00419 -0.02411 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 -0.934996 0.007511 0.001323 -0.162925 0.023018 0.007284 0.015755 0.012230 0.038981 0.020347 0.003805 0.001159 -0.004748 -0.014568 -0.017606 0.166959 0.003097 0.003778 0.007275 0.004011 -0.000266 -0.003546 -0.015439 0.013344 0.020418 0.139700 0.030770 0.013892 -0.037676 -0.017845 -0.005116 -0.003386 0.007651 0.016695 0.007902 0.005102 0.005626 -0.012195 -0.003718 -0.001036 0.005807 1.999534 -0.008848 0.021744 0.283260 0.009460 -0.005584 0.003508 -0.010022 -0.003193 0.002600 0.003525 0.007506 0.013164 0.036683 0.099064 -0.098949 0.000270 -0.001395 -0.003426 0.000023 0.002840 0.007104 0.028404 -0.008689 -0.013594 -0.072304 -0.016818 -0.014004 -0.042478 -0.006131 -0.004920 -0.000953 -0.007885 -0.010059 -0.001424 -0.003658 -0.013558 -0.008561 -0.001943 -0.001576 -0.002847 -1.064539 0.001337 -0.023067 -0.120335 -0.032478 -0.001700 -0.019263 -0.002208 -0.035788 -0.022947 -0.007330 -0.008665 -0.008417 -0.022114 -0.081458 -0.068009 -0.003367 -0.002382 -0.003848 -0.004034 -0.002573 -0.003558 -0.012965 -0.004654 -0.006824 -0.067395 -0.013952 0.000112 0.080154 0.023976 0.010035 0.004338 0.000234 -0.006636 -0.006478 -0.001444 0.007932 0.020757 0.005662 0.002611 -0.002961 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 -0.526423 -0.019933 -0.023703 0.045677 -0.022825 -0.009448 -0.001150 0.001088 0.018221 0.023946 0.010787 0.006502 0.007930 0.007699 0.116600 -0.047353 -0.005655 -0.000892 0.003034 0.005639 0.003210 0.001514 -0.007317 0.002113 0.007066 0.002409 -0.006526 -0.011342 -0.043641 -0.000348 -0.001961 -0.002574 -0.007346 -0.002678 0.000307 0.001736 0.008911 0.005763 -0.000191 -0.001539 0.000117 0.044789 0.011394 0.012509 -0.017284 0.020002 0.004427 0.008783 0.002506 0.014400 0.008196 0.000489 0.001148 -0.001186 0.000549 -0.008807 0.065504 0.002965 0.001690 0.001828 0.000781 -0.000098 -0.000250 0.002493 0.005736 0.021353 0.024438 -0.013188 -0.024314 -0.092368 -0.000328 -0.004834 -0.005600 -0.013772 -0.005677 0.001327 0.004590 0.023395 0.012189 -0.000421 -0.003231 0.000625 -0.851645 -0.004688 -0.016815 -0.074860 -0.016627 -0.001685 -0.006134 0.002139 -0.005756 -0.001645 0.000487 -0.002115 -0.003910 -0.011455 -0.009537 -0.007533 -0.002311 -0.000536 0.000530 0.000525 -0.000373 -0.002403 -0.015786 0.002131 0.002140 -0.000499 -0.000987 0.009830 0.078165 0.020250 0.008121 0.003227 0.005912 0.001720 -0.002085 0.001003 0.009677 0.017469 0.004512 0.002614 -0.000081 0.2836 0.2809 0.9169 0.9457 0.0765 -0.316 -0.1589 0.9567 -0.244 -1.3116 -0.9925 2.3041 -22.708 -17.183 39.891 -8.103 -6.131 14.234 -7.575 -5.732 13.306 1 Fe 57 0.5801 0.8058 -0.1188 -0.2906 0.341 0.894 0.7609 -0.4842 0.4319 -0.0225 -0.0042 0.0267 1.629 0.301 -1.929 0.581 0.107 -0.688 0.543 0.1 -0.644 2 O 17 -0.2256 0.2073 0.9519 0.8176 0.5717 0.0692 -0.5298 0.7939 -0.2984 -0.0297 -0.0142 0.0439 -3.984 -1.904 5.889 -1.422 -0.68 2.101 -1.329 -0.635 1.964 3 C 13 0.9662 -0.0558 0.2518 -0.2366 0.1977 0.9513 0.1028 0.9787 -0.1778 -0.1701 -0.1316 0.3017 12.306 9.522 -21.828 4.391 3.398 -7.789 4.105 3.176 -7.281 4 O 17 -0.2215 0.2139 0.9514 0.6128 0.7895 -0.0348 0.7586 -0.5753 0.3059 -0.0409 -0.0075 0.0484 -5.485 -1.01 6.494 -1.957 -0.36 2.317 -1.829 -0.337 2.166 5 C 13 0.4794 0.8746 -0.0727 -0.2233 0.2016 0.9537 0.8487 -0.441 0.2919 -0.0106 -0.0031 0.0137 -1.425 -0.415 1.841 -0.509 -0.148 0.657 -0.475 -0.138 0.614 6 C 13 -0.2119 0.2147 0.9534 0.2241 0.9603 -0.1664 0.9513 -0.1784 0.2516 -0.0226 0.0043 0.0183 -3.032 0.577 2.455 -1.082 0.206 0.876 -1.011 0.193 0.819 7 C 13 -0.0197 0.9701 -0.242 -0.1839 0.2344 0.9546 0.9827 0.0633 0.1738 -0.0106 -0.0022 0.0127 -1.419 -0.291 1.71 -0.506 -0.104 0.61 -0.473 -0.097 0.57 8 C 13 -0.2276 0.254 0.9401 -0.2667 0.9122 -0.311 0.9365 0.3215 0.1399 -0.0408 -0.0066 0.0474 -5.479 -0.88 6.359 -1.955 -0.314 2.269 -1.828 -0.294 2.121 9 C 13 -0.3168 0.3122 0.8956 -0.4708 0.768 -0.4342 0.8234 0.5593 0.0963 -0.0264 -0.0112 0.0376 -3.545 -1.496 5.042 -1.265 -0.534 1.799 -1.183 -0.499 1.682 10 C 13 -0.0137 -0.0311 0.9994 -0.7027 0.7113 0.0125 0.7113 0.7022 0.0316 -0.0074 -0.0071 0.0145 -0.987 -0.956 1.942 -0.352 -0.341 0.693 -0.329 -0.319 0.648 11 C 13 -0.2311 0.2077 0.9505 0.8213 -0.4821 0.3051 0.5216 0.8511 -0.0592 -0.0094 -0.0022 0.0116 -1.262 -0.299 1.562 -0.45 -0.107 0.557 -0.421 -0.1 0.521 12 C 13 -0.1271 0.215 0.9683 0.9287 -0.317 0.1923 0.3483 0.9237 -0.1594 -0.0091 -0.0077 0.0168 -1.225 -1.033 2.258 -0.437 -0.369 0.806 -0.409 -0.345 0.753 13 C 13 -0.2076 0.2046 0.9566 0.9687 -0.093 0.2301 0.136 0.9744 -0.1789 -0.0247 -0.0152 0.0399 -3.312 -2.037 5.349 -1.182 -0.727 1.909 -1.105 -0.679 1.784 14 C 13 0.8225 -0.4918 0.2858 -0.218 0.1915 0.957 0.5254 0.8494 -0.0503 -0.0904 -0.0814 0.1717 -3.486 -3.138 6.624 -1.244 -1.12 2.364 -1.163 -1.047 2.21 15 N 14 0.2028 0.9675 -0.1511 -0.2132 0.1943 0.9575 0.9557 -0.162 0.2456 -0.1077 -0.0841 0.1918 -4.154 -3.244 7.398 -1.482 -1.158 2.64 -1.386 -1.082 2.468 16 N 14 -0.2387 0.1781 0.9546 0.6138 0.7894 0.0062 0.7525 -0.5875 0.2978 -0.0045 -0.0041 0.0087 -2.422 -2.212 4.634 -0.864 -0.789 1.654 -0.808 -0.738 1.546 17 H 1 -0.2129 0.2161 0.9529 0.2168 0.9614 -0.1696 0.9527 -0.1704 0.2515 -0.0029 -0.0015 0.0044 -1.538 -0.801 2.339 -0.549 -0.286 0.835 -0.513 -0.267 0.78 18 H 1 -0.173 0.8991 -0.4021 -0.2399 0.3575 0.9026 0.9553 0.2526 0.1539 -0.0042 -0.0041 0.0084 -2.266 -2.2 4.466 -0.809 -0.785 1.594 -0.756 -0.734 1.49 19 H 1 -0.1499 0.0793 0.9855 -0.561 0.814 -0.1509 0.8142 0.5755 0.0775 -0.0041 -0.004 0.0081 -2.193 -2.113 4.306 -0.783 -0.754 1.537 -0.732 -0.705 1.436 20 H 1 -0.2392 0.2051 0.9491 0.8136 -0.4912 0.3112 0.53 0.8466 -0.0494 -0.0026 -0.0022 0.0049 -1.403 -1.196 2.599 -0.501 -0.427 0.927 -0.468 -0.399 0.867 21 H 1 -0.2094 0.2322 0.9499 0.9687 -0.0834 0.2339 0.1335 0.9691 -0.2075 -0.0041 -0.0037 0.0078 -2.182 -1.994 4.176 -0.779 -0.711 1.49 -0.728 -0.665 1.393 22 H 1 -0.0111 0.3186 0.9478 0.9884 0.1473 -0.0379 -0.1517 0.9364 -0.3165 -0.0183 -0.0166 0.0349 -9.764 -8.871 18.635 -3.484 -3.165 6.649 -3.257 -2.959 6.216 23 H 1 0.0196 0.9101 -0.4139 -0.3048 0.3997 0.8645 0.9522 0.1092 0.2853 -0.0096 -0.0057 0.0153 -1.29 -0.764 2.054 -0.46 -0.273 0.733 -0.43 -0.255 0.685 24 C 13 -0.4944 0.3238 0.8067 0.0295 0.9337 -0.3567 0.8687 0.1526 0.4712 -0.0191 -0.0142 0.0332 -2.557 -1.904 4.461 -0.912 -0.679 1.592 -0.853 -0.635 1.488 25 C 13 -0.0465 0.9496 0.3101 -0.1064 -0.3134 0.9436 0.9932 0.0109 0.1156 -0.0726 -0.07 0.1426 -2.799 -2.699 5.499 -0.999 -0.963 1.962 -0.934 -0.9 1.834 26 N 14 0.2615 0.7006 0.6639 -0.1023 0.7041 -0.7027 0.9598 -0.1158 -0.2558 -0.0202 -0.0149 0.0351 -2.709 -1.997 4.706 -0.967 -0.713 1.679 -0.904 -0.666 1.57 27 C 13 -0.2452 0.7062 -0.6642 0.5995 0.6489 0.4685 0.7619 -0.2833 -0.5825 -0.0193 -0.0174 0.0367 -2.592 -2.333 4.925 -0.925 -0.832 1.757 -0.864 -0.778 1.643 28 C 13 0.8885 0.0736 0.4529 0.1173 0.9178 -0.3794 -0.4436 0.3902 0.8068 -0.0884 -0.0804 0.1687 -3.408 -3.1 6.508 -1.216 -1.106 2.322 -1.137 -1.034 2.171 29 N 14 0.9945 0.097 -0.0392 -0.1043 0.8882 -0.4475 -0.0086 0.4491 0.8934 -0.0179 -0.0163 0.0342 -2.397 -2.186 4.584 -0.855 -0.78 1.636 -0.8 -0.729 1.529 30 C 13 -0.0677 0.9072 -0.4153 0.9655 0.1645 0.202 -0.2515 0.3873 0.887 -0.0085 -0.0065 0.015 -1.139 -0.867 2.006 -0.407 -0.309 0.716 -0.38 -0.289 0.669 31 C 13 0.8944 0.1774 0.4106 0.0125 0.9077 -0.4194 -0.4471 0.3802 0.8097 -0.0065 -0.0025 0.0089 -0.868 -0.333 1.2 -0.31 -0.119 0.428 -0.289 -0.111 0.4 32 C 13 0.051 0.9082 -0.4154 0.6551 0.2835 0.7004 0.7539 -0.3078 -0.5805 -0.011 -0.0103 0.0213 -0.424 -0.395 0.82 -0.151 -0.141 0.293 -0.142 -0.132 0.273 33 N 14 0.0151 0.9306 -0.3657 0.2501 0.3506 0.9025 0.9681 -0.1051 -0.2275 -0.0108 -0.0075 0.0183 -0.416 -0.291 0.707 -0.148 -0.104 0.252 -0.139 -0.097 0.236 34 N 14 -0.0884 0.3349 0.9381 0.018 0.9422 -0.3346 0.9959 0.0127 0.0893 -0.0073 -7.0E-4 0.008 -0.986 -0.091 1.077 -0.352 -0.032 0.384 -0.329 -0.03 0.359 35 C 13 0.0296 0.914 -0.4046 -0.483 0.3675 0.7948 0.8751 0.1719 0.4524 -0.004 -0.0038 0.0078 -2.159 -2.011 4.17 -0.77 -0.718 1.488 -0.72 -0.671 1.391 36 H 1 0.0538 0.9145 -0.401 0.7462 -0.3037 -0.5924 0.6636 0.2673 0.6987 -0.0173 -0.0166 0.0339 -9.218 -8.843 18.062 -3.289 -3.156 6.445 -3.075 -2.95 6.025 37 H 1 -0.1331 0.9142 -0.3829 0.9489 0.0059 -0.3156 0.2863 0.4053 0.8682 -0.0167 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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) GINC-N272 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_32a_34_VAC/Fe_32a_34_VAC.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1334.2327369 S2=6.026932 S2-1=0. 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