Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 117 C1[X(C19H13FeN6O2)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh 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/423394/Gau-63850.inp" -scrdir="/localscratch/423394/" chk=Fe_32a_34_VAC_HSgas.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/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= 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 41 41 41 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 0 400.08729999999986 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 526 527 527 527 528 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1334.17947298951 -1333.59672326785 0.582749721662 -1334.18252525425 -0.585801986397 -1334.19844768165 -0.015922427399 -1334.20933493848 -0.010887256836 -1334.20958500765 -0.000250069168 -1334.20970447011 -0.000119462458 -1334.20972432939 -0.000019859280 -1334.20973791801 -0.000013588619 -1334.20975592389 -0.000018005886 -1334.20977575501 -0.000019831119 -1334.20981036444 -0.000034609431 -1334.20982967810 -0.000019313657 -1334.20984629369 -0.000016615592 -1334.20985792910 -0.000011635409 -1334.20986684844 -0.000008919339 -1334.20987729904 -0.000010450597 -1334.20988571878 -0.000008419739 -1334.20988928716 -0.000003568381 -1334.20989028942 -0.000001002260 -1334.20989135235 -0.000001062936 -1334.20989145352 -0.000000101166 -1334.20989146364 -0.000000010124 -1334.20989146690 -0.000000003258 -1334.20989146867 -0.000000001770 -1334.20989146961 -0.000000000941 -1334.20989147012 -0.000000000505 -1334.20989147100 -0.000000000879 -1334.20989147205 -0.000000001055 -1334.20989147231 -0.000000000265 -1334.20989147241 -0.000000000091 -1334.20989147245 -0.000000000041 -1334.20989147244 0.000000000002 -1334.20989147245 -0.000000000000 -1334.20989147 34 6.0108 1.273312309836e+03 -8.528731013363e+03 3.197286788162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 893236 IEndB= 893236 NGot= 13421772800 MDV= 13421171621 LenX= 13421171621 LenY= 13420883789 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. 6.0108 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 -0.392813 -0.391047 -0.388875 -0.377481 -0.363803 -0.358786 -0.343992 -0.339542 -0.309198 -0.221636 -0.210636 -0.200158 -0.189008 -0.183591 1.713171 3.507480 3.014393 3.248698 1.463777 2.767365 3.408449 2.512296 2.778827 1.654761 1.601322 1.600472 1.714879 1.442359 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 -0.364050 -0.358950 -0.340132 -0.328510 -0.313459 -0.231341 -0.214973 -0.207415 -0.201722 -0.191201 -0.187581 -0.183591 -0.176611 -0.169843 1.349759 2.536820 2.279504 6.172242 2.457119 2.807226 2.250643 2.397765 4.803634 3.722744 2.792414 2.225345 4.434193 2.220093 1.273312309836D+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 0.00600 -0.00402 0.06202 -0.00280 0.00088 -0.00042 0.00175 -0.00288 -0.00132 0.00026 0.00043 0.00188 0.00169 0.05446 0.07578 0.00039 0.00010 0.00037 0.00027 -0.00003 0.00022 0.00072 0.00024 0.00028 0.03475 -0.00001 -0.00079 0.06729 -0.00072 0.00078 0.00093 -0.00005 -0.00010 0.00111 0.00013 0.00046 0.00055 0.00019 -0.00005 -0.00010 0.00081 -0.90963 -1.12879 -9.39904 -0.78606 0.24805 -0.11785 0.49187 -0.80877 -0.37174 0.07419 0.11987 0.52716 0.47429 4.39900 6.12087 0.44106 0.10685 0.41220 0.29924 -0.03036 0.24292 0.80346 0.06646 0.07974 2.80668 -0.00216 -0.22196 5.43505 -0.20259 0.21966 0.26261 -0.00419 -0.00829 0.31305 0.14145 0.51049 0.61440 0.21746 -0.05375 -0.11233 0.00029 -0.32458 -0.40278 -3.35381 -0.28048 0.08851 -0.04205 0.17551 -0.28859 -0.13265 0.02647 0.04277 0.18810 0.16924 1.56967 2.18408 0.15738 0.03813 0.14708 0.10678 -0.01083 0.08668 0.28670 0.02371 0.02845 1.00149 -0.00077 -0.07920 1.93936 -0.07229 0.07838 0.09371 -0.00149 -0.00296 0.11171 0.05047 0.18216 0.21923 0.07759 -0.01918 -0.04008 0.00027 -0.30342 -0.37652 -3.13518 -0.26220 0.08274 -0.03931 0.16407 -0.26978 -0.12400 0.02475 0.03998 0.17584 0.15820 1.46735 2.04170 0.14712 0.03564 0.13749 0.09982 -0.01013 0.08103 0.26801 0.02217 0.02660 0.93621 -0.00072 -0.07404 1.81294 -0.06758 0.07327 0.08760 -0.00140 -0.00277 0.10442 0.04718 0.17028 0.20494 0.07254 -0.01793 -0.03747 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 -0.779001 0.011246 0.007376 -0.234990 0.018704 0.008314 0.012126 0.013223 0.034045 0.017905 0.003893 -0.001384 -0.004364 -0.016560 -0.015326 0.168186 0.003467 0.004348 0.007183 0.003822 -0.000486 -0.003483 -0.015213 0.013459 0.019242 0.134625 0.029289 0.013756 -0.040460 -0.017998 -0.004988 -0.003812 0.007990 0.016413 0.006712 0.005069 0.005719 -0.011953 -0.003641 -0.001036 0.005822 2.141718 -0.037788 0.022753 0.374998 0.006764 -0.004470 -0.001154 -0.008498 -0.005726 0.000345 0.004105 0.004737 0.012688 0.033444 0.093681 -0.098989 0.000077 -0.002012 -0.003325 0.000217 0.003078 0.006988 0.027820 -0.009127 -0.011877 -0.068992 -0.015223 -0.013394 -0.044670 -0.006938 -0.004896 -0.000085 -0.008175 -0.010498 0.000045 -0.003595 -0.013363 -0.008469 -0.001899 -0.001543 -0.002811 -1.362717 0.026542 -0.030128 -0.140007 -0.025468 -0.003844 -0.010972 -0.004724 -0.028319 -0.018250 -0.007998 -0.003353 -0.008324 -0.016885 -0.078355 -0.069197 -0.003545 -0.002336 -0.003859 -0.004038 -0.002592 -0.003505 -0.012608 -0.004333 -0.007364 -0.065633 -0.014067 -0.000362 0.085130 0.024936 0.009884 0.003897 0.000185 -0.005915 -0.006757 -0.001474 0.007644 0.020422 0.005540 0.002579 -0.003011 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 -0.132802 -0.028226 -0.026425 0.084711 -0.021551 -0.008896 -0.001868 0.000995 0.018360 0.022897 0.010422 0.006076 0.007307 0.006502 0.110611 -0.046610 -0.005412 -0.001185 0.002806 0.005566 0.003512 0.001545 -0.007196 0.001545 0.007061 0.004039 -0.006415 -0.012094 -0.045824 -0.000001 -0.002119 -0.002441 -0.007831 -0.001950 0.000283 0.001639 0.008676 0.005507 -0.000209 -0.001547 0.000097 -0.297293 0.025451 0.016048 -0.043806 0.017655 0.004903 0.005702 0.003662 0.011508 0.005651 0.001024 -0.001349 -0.000736 -0.001797 -0.009058 0.066157 0.003047 0.001906 0.001908 0.000763 -0.000222 -0.000258 0.002374 0.005891 0.021106 0.023770 -0.012817 -0.023572 -0.097036 0.000674 -0.004878 -0.005515 -0.013626 -0.005030 0.001294 0.004470 0.023138 0.011945 -0.000455 -0.003238 0.000609 -0.799742 0.003099 -0.019963 -0.073670 -0.014297 -0.002484 -0.003182 0.000986 -0.002909 0.000134 0.000253 -0.000400 -0.003718 -0.009519 -0.011075 -0.007821 -0.002252 -0.000474 0.000449 0.000480 -0.000315 -0.002312 -0.015276 0.002497 0.001495 0.000163 -0.001518 0.009150 0.081507 0.019058 0.008445 0.002777 0.006163 0.002014 -0.003103 0.000954 0.009309 0.017153 0.004446 0.002587 -0.000128 0.343 0.2052 0.9167 0.9391 -0.0524 -0.3397 -0.0217 0.9773 -0.2107 -1.653 -0.6641 2.317 -28.618 -11.497 40.115 -10.212 -4.102 14.314 -9.546 -3.835 13.381 1 Fe 57 0.4538 0.873 -0.179 -0.6097 0.4506 0.6521 0.6499 -0.1868 0.7367 -0.0531 0.0049 0.0482 3.842 -0.354 -3.488 1.371 -0.126 -1.245 1.282 -0.118 -1.164 2 O 17 -0.2063 0.2224 0.9529 0.7914 0.6107 0.0288 -0.5755 0.76 -0.302 -0.0383 -0.0124 0.0507 -5.134 -1.668 6.803 -1.832 -0.595 2.427 -1.713 -0.556 2.269 3 C 13 0.9502 -0.0927 0.2975 -0.2778 0.1803 0.9436 0.1411 0.9792 -0.1455 -0.257 -0.1412 0.3982 18.594 10.216 -28.81 6.635 3.645 -10.28 6.202 3.408 -9.61 4 O 17 -0.2346 0.2135 0.9484 0.6154 0.7878 -0.0252 0.7525 -0.5777 0.3162 -0.0331 -0.0096 0.0427 -4.436 -1.29 5.725 -1.583 -0.46 2.043 -1.48 -0.43 1.91 5 C 13 0.4579 0.889 -0.0071 -0.2518 0.1374 0.958 0.8526 -0.4369 0.2867 -0.009 -0.0055 0.0145 -1.212 -0.737 1.949 -0.433 -0.263 0.695 -0.404 -0.246 0.65 6 C 13 -0.2002 0.226 0.9534 0.216 0.9593 -0.182 0.9557 -0.1695 0.2408 -0.0129 -0.001 0.0139 -1.734 -0.13 1.864 -0.619 -0.046 0.665 -0.578 -0.043 0.622 7 C 13 -0.005 0.9722 -0.2341 -0.201 0.2283 0.9526 0.9796 0.0518 0.1943 -0.0087 -0.0053 0.014 -1.173 -0.706 1.879 -0.419 -0.252 0.67 -0.391 -0.235 0.627 8 C 13 -0.237 0.2682 0.9338 -0.2854 0.8995 -0.3308 0.9286 0.3449 0.1366 -0.0321 -0.0105 0.0426 -4.304 -1.407 5.711 -1.536 -0.502 2.038 -1.436 -0.469 1.905 9 C 13 -0.3531 0.3819 0.8541 -0.4434 0.7356 -0.5122 0.8238 0.5596 0.0904 -0.0205 -0.0136 0.0341 -2.754 -1.818 4.573 -0.983 -0.649 1.632 -0.919 -0.607 1.525 10 C 13 -0.2362 0.1804 0.9548 -0.6701 0.6814 -0.2945 0.7037 0.7094 0.0401 -0.0082 -0.0063 0.0145 -1.101 -0.839 1.94 -0.393 -0.299 0.692 -0.367 -0.28 0.647 11 C 13 0.7936 -0.4532 0.4059 -0.303 0.284 0.9097 0.5276 0.8449 -0.0881 -0.0055 -0.003 0.0086 -0.744 -0.406 1.15 -0.265 -0.145 0.41 -0.248 -0.136 0.384 12 C 13 -0.2152 0.2342 0.9481 0.9158 -0.2887 0.2792 0.3391 0.9283 -0.1524 -0.0091 -0.0069 0.016 -1.218 -0.925 2.143 -0.435 -0.33 0.765 -0.406 -0.308 0.715 13 C 13 0.3759 0.1205 0.9188 0.9179 -0.184 -0.3515 0.1267 0.9755 -0.1797 -0.0189 -0.0172 0.036 -2.532 -2.305 4.837 -0.903 -0.822 1.726 -0.845 -0.769 1.613 14 C 13 0.8156 -0.4862 0.3137 -0.2373 0.2133 0.9477 0.5277 0.8474 -0.0586 -0.0847 -0.0786 0.1633 -3.268 -3.031 6.299 -1.166 -1.081 2.248 -1.09 -1.011 2.101 15 N 14 0.199 0.969 -0.1464 -0.2151 0.1889 0.9581 0.9561 -0.1592 0.246 -0.1074 -0.0856 0.193 -4.141 -3.301 7.442 -1.478 -1.178 2.656 -1.381 -1.101 2.483 16 N 14 -0.2324 0.1858 0.9547 0.5951 0.8035 -0.0115 0.7693 -0.5655 0.2973 -0.0047 -0.0039 0.0086 -2.521 -2.08 4.601 -0.899 -0.742 1.642 -0.841 -0.694 1.535 17 H 1 -0.213 0.2286 0.9499 0.2256 0.9575 -0.1798 0.9506 -0.176 0.2555 -0.0029 -0.0022 0.0051 -1.535 -1.175 2.71 -0.548 -0.419 0.967 -0.512 -0.392 0.904 18 H 1 -0.1958 0.1321 0.9717 -0.2114 0.9619 -0.1733 0.9576 0.2393 0.1604 -0.0042 -0.004 0.0082 -2.231 -2.146 4.378 -0.796 -0.766 1.562 -0.744 -0.716 1.46 19 H 1 -0.1798 0.1228 0.976 -0.563 0.8008 -0.2045 0.8067 0.5862 0.0749 -0.0041 -0.0038 0.0079 -2.197 -2.037 4.235 -0.784 -0.727 1.511 -0.733 -0.68 1.413 20 H 1 0.7575 -0.4373 0.4847 -0.3911 0.2905 0.8733 0.5227 0.8511 -0.049 -0.0027 -0.0026 0.0053 -1.417 -1.386 2.803 -0.506 -0.495 1.0 -0.473 -0.462 0.935 21 H 1 -0.2092 0.2293 0.9506 0.968 -0.0893 0.2345 0.1387 0.9692 -0.2033 -0.004 -0.0037 0.0077 -2.137 -1.968 4.105 -0.763 -0.702 1.465 -0.713 -0.656 1.369 22 H 1 0.027 0.3217 0.9465 0.988 0.1352 -0.0741 -0.1518 0.9371 -0.3142 -0.0177 -0.0164 0.0341 -9.461 -8.737 18.198 -3.376 -3.118 6.494 -3.156 -2.914 6.07 23 H 1 0.048 0.9018 -0.4295 -0.3045 0.4227 0.8536 0.9513 0.0898 0.2949 -0.0102 -0.0052 0.0154 -1.373 -0.697 2.071 -0.49 -0.249 0.739 -0.458 -0.233 0.691 24 C 13 -0.4965 0.2937 0.8168 0.0112 0.9431 -0.3323 0.868 0.1558 0.4716 -0.0197 -0.0123 0.032 -2.638 -1.653 4.291 -0.941 -0.59 1.531 -0.88 -0.551 1.431 25 C 13 -0.0608 0.9295 0.3638 -0.1009 -0.3683 0.9242 0.993 0.0195 0.1162 -0.0692 -0.0683 0.1375 -2.669 -2.634 5.303 -0.952 -0.94 1.892 -0.89 -0.879 1.769 26 N 14 0.2732 0.606 0.747 -0.066 0.7866 -0.614 0.9597 -0.1185 -0.2549 -0.02 -0.0135 0.0335 -2.682 -1.812 4.493 -0.957 -0.646 1.603 -0.895 -0.604 1.499 27 C 13 -0.0801 0.8387 -0.5386 0.6374 0.4586 0.6193 0.7664 -0.2937 -0.5713 -0.0181 -0.0178 0.036 -2.431 -2.395 4.826 -0.867 -0.855 1.722 -0.811 -0.799 1.61 28 C 13 0.8941 0.1182 0.432 0.0721 0.914 -0.3993 -0.442 0.3882 0.8087 -0.0934 -0.0839 0.1773 -3.602 -3.236 6.838 -1.285 -1.155 2.44 -1.202 -1.079 2.281 29 N 14 0.9916 0.1121 -0.0652 -0.1291 0.899 -0.4184 0.0118 0.4233 0.9059 -0.018 -0.0158 0.0339 -2.421 -2.121 4.542 -0.864 -0.757 1.621 -0.808 -0.708 1.515 30 C 13 -0.0346 0.9067 -0.4204 0.9662 0.1379 0.218 -0.2556 0.3986 0.8808 -0.0087 -0.0064 0.0151 -1.172 -0.858 2.029 -0.418 -0.306 0.724 -0.391 -0.286 0.677 31 C 13 0.8944 0.1505 0.4212 0.0454 0.9063 -0.4203 -0.445 0.395 0.8037 -0.0068 -0.0015 0.0083 -0.915 -0.201 1.116 -0.327 -0.072 0.398 -0.305 -0.067 0.372 32 C 13 0.17 0.9398 -0.2965 0.6321 0.1268 0.7644 0.756 -0.3174 -0.5725 -0.0115 -0.0101 0.0216 -0.445 -0.388 0.833 -0.159 -0.138 0.297 -0.148 -0.129 0.278 33 N 14 0.0022 0.9364 -0.351 0.2298 0.3411 0.9115 0.9732 -0.0827 -0.2145 -0.0113 -0.0064 0.0177 -0.434 -0.248 0.682 -0.155 -0.088 0.243 -0.145 -0.083 0.228 34 N 14 -0.0882 0.3582 0.9295 0.036 0.9336 -0.3564 0.9955 -0.002 0.0952 -0.0081 0.0012 0.0068 -1.084 0.166 0.917 -0.387 0.059 0.327 -0.361 0.056 0.306 35 C 13 0.0633 0.8889 -0.4538 -0.4731 0.427 0.7706 0.8787 0.1659 0.4476 -0.004 -0.0037 0.0077 -2.116 -1.969 4.085 -0.755 -0.703 1.458 -0.706 -0.657 1.363 36 H 1 0.1075 0.8918 -0.4395 0.7371 -0.3681 -0.5667 0.6672 0.263 0.6969 -0.0169 -0.0164 0.0333 -9.02 -8.752 17.772 -3.218 -3.123 6.341 -3.009 -2.919 5.928 37 H 1 0.0714 0.8953 -0.4396 0.9559 -0.1873 -0.2262 0.2848 0.4041 0.8692 -0.0165 -0.0159 0.0323 -8.778 -8.461 17.239 -3.132 -3.019 6.151 -2.928 -2.822 5.75 38 H 1 -0.0122 0.9057 -0.4237 0.9989 0.0298 0.035 -0.0444 0.4228 0.9051 -0.004 -0.0037 0.0076 -2.122 -1.954 4.076 -0.757 -0.697 1.454 -0.708 -0.652 1.36 39 H 1 0.8814 0.1416 0.4507 0.0599 0.9129 -0.4038 -0.4686 0.3829 0.7961 -0.0029 -0.0028 0.0057 -1.569 -1.488 3.057 -0.56 -0.531 1.091 -0.523 -0.496 1.02 40 H 1 PT6982.900S 2019-10-17T08:09:04.000+01:00 -19.15459 -19.11978 -14.44449 -14.44080 -14.43897 -14.42109 -14.40931 -14.40916 -10.34666 -10.34563 -10.32180 -10.32149 -10.31918 -10.31555 -10.31118 -10.31059 -10.31002 -10.30824 -10.28775 -10.28459 -10.27951 -10.27944 -10.27774 -10.27526 -10.27004 -10.26841 -10.25655 -3.66210 -2.48974 -2.44267 -2.42761 -1.12441 -1.11344 -1.09981 -1.08631 -1.05696 -1.02258 -1.01915 -1.00673 -0.93609 -0.92850 -0.91642 -0.91103 -0.89932 -0.86230 -0.80961 -0.79370 -0.77673 -0.76915 -0.76837 -0.74710 -0.74209 -0.72137 -0.67491 -0.67037 -0.64775 -0.63016 -0.62642 -0.61925 -0.61898 -0.60555 -0.59321 -0.59197 -0.58097 -0.57597 -0.56152 -0.56033 -0.55623 -0.55432 -0.54856 -0.53946 -0.53781 -0.53649 -0.53582 -0.52582 -0.52285 -0.49675 -0.48938 -0.48722 -0.48391 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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) GINC-N70 CRAIGMI 2019-10-17T00:00:00.000+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=-1334.2098915 S2=6.010769 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