Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 138 C1[X(C23H18FeN4O2)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 420.11669999999987 0 5 AuxInfo=1/0/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;30,29,31,28,32,27;41,40,42,39,43,38;1/E:;2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:48FeOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s27s31;s28;s29;s30;s31;s32;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417728/Gau-19865.inp" -scrdir="/localscratch/417728/" chk=Fe_31a_12_VAC_HS-continuem06l.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_31a_12_VAC/Fe_31a_12_VAC.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 56 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 55.9349393 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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= 17205 NPrTT= 94552 LenC2= 13462 LenP2D= 41834. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 549 RedAO= T EigKep= 3.27D-04 NBF= 549 NBsUse= 549 1.00D-06 EigRej= -1.00D+00 NBFU= 549 (5D, 7F) 19 20 21 22 23 24 25 26 33 34 35 36 37 44 45 46 47 48 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 28 29 30 31 32 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 16 6-31+g(d) 10 18 27 38 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 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 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 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 434 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 48 48 48 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.11669999999987 AuxInfo=1/0/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;30,29,31,28,32,27;41,40,42,39,43,38;1/E:;2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:48FeOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s27s31;s28;s29;s30;s31;s32;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.975226 0.000000 3.029854 1.330401 0.000000 4.270282 2.359338 1.417172 0.000000 5.462947 3.642075 2.453347 1.388757 0.000000 5.727231 4.172885 2.844107 2.420832 1.404093 0.000000 4.891148 3.695143 2.451948 2.778459 2.408362 1.389121 0.000000 3.486252 2.438801 1.433536 2.441873 2.823219 2.452566 1.414424 0.000000 3.088207 2.933847 2.517958 3.789747 4.277205 3.770019 2.482153 1.454473 0.000000 4.270339 4.303756 3.790513 4.934028 5.148964 4.312723 2.925694 2.495717 1.376561 0.000000 4.332950 4.941661 4.754084 6.036495 6.421002 5.672883 4.286489 3.647621 2.250518 1.388264 0.000000 5.583182 6.330668 6.145089 7.402803 7.701591 6.836991 5.454267 4.986776 3.632907 2.554573 1.401462 0.000000 5.790895 6.910406 6.967438 8.310232 8.771880 8.026180 6.637729 5.974905 4.537864 3.719724 2.360793 1.399511 0.000000 4.975181 6.399472 6.718078 8.121248 8.790658 8.249588 6.890563 5.972241 4.527717 4.115873 2.762624 2.470270 1.408285 0.000000 3.558677 5.060694 5.508195 6.924358 7.719955 7.346444 6.049593 4.954275 3.581331 3.587104 2.488721 2.940232 2.480951 1.420451 0.000000 3.114197 4.927246 5.666633 7.059845 8.039144 7.885183 6.690424 5.437113 4.237253 4.589987 3.684149 4.255218 3.706187 2.428308 1.315565 0.000000 3.139205 4.172225 4.352647 5.747497 6.420558 5.958421 4.640613 3.612640 2.192922 2.211487 1.404976 2.462770 2.750653 2.380763 1.425871 2.391127 0.000000 2.103382 2.802592 3.007501 4.417635 5.206041 4.939503 3.742952 2.496241 1.339233 2.221617 2.281505 3.617338 4.120693 3.718452 2.522554 2.953807 1.388089 0.000000 4.481820 2.556156 2.146107 1.086719 2.156424 3.410796 3.865106 3.416967 4.657928 5.885817 6.898567 8.286548 9.102966 8.785485 7.510526 7.472067 6.449434 5.075352 0.000000 6.390826 4.503551 3.430552 2.145029 1.086595 2.164961 3.396187 3.909783 5.363790 6.212035 7.499443 8.766539 9.853276 9.875689 8.792774 9.073195 7.503652 6.274130 2.480539 0.000000 6.786181 5.257952 3.929213 3.407396 2.169711 1.085147 2.149272 3.431141 4.631013 4.942662 6.327543 7.372604 8.639942 8.998853 8.196406 8.823155 6.784274 5.872021 4.313686 2.505713 0.000000 5.522001 4.593992 3.438527 3.864774 3.386215 2.131960 1.086523 2.167436 2.692395 2.586557 3.957551 4.932804 6.221987 6.686323 6.048457 6.871556 4.627327 4.024136 4.951456 4.285017 2.450026 0.000000 5.180423 4.951217 4.208790 5.148756 5.091887 4.038814 2.715371 2.798447 2.130578 1.011728 2.139717 2.930801 4.262075 4.893556 4.528001 5.582276 3.193628 3.191523 6.175906 6.097600 4.471488 2.041725 0.000000 6.510779 7.058473 6.701846 7.858662 7.977853 6.964864 5.624918 5.421812 4.210725 2.928313 2.186125 1.084222 2.182488 3.458377 4.024445 5.339417 3.453533 4.466677 8.810322 9.007154 7.352573 4.921988 2.930442 0.000000 6.854560 7.996720 8.033408 9.361982 9.772865 8.963120 7.576109 6.999169 5.578128 4.658261 3.354646 2.144028 1.087567 2.147975 3.444752 4.572583 3.837807 5.207763 10.172883 10.848524 9.514477 7.072623 5.070669 2.501834 0.000000 5.623445 7.211289 7.647565 9.061171 9.794985 9.303088 7.953489 6.988923 5.558339 5.202276 3.849920 3.438190 2.159800 1.087782 2.158422 2.692378 3.376556 4.645496 9.666877 10.876508 10.070864 7.770374 5.977904 4.336482 2.454230 0.000000 2.221392 3.464535 4.769823 5.746639 7.085853 7.603365 6.918161 5.518660 5.189846 6.307253 6.172012 7.268479 7.173818 6.082218 4.739225 3.768055 4.849404 4.124267 5.590679 7.871554 8.685999 7.620917 7.235288 8.271549 8.153032 6.418612 0.000000 3.190041 4.735546 6.009080 7.054793 8.375611 8.814601 8.028979 6.615239 6.073220 7.040690 6.655232 7.573971 7.226509 5.978151 4.780223 3.583571 5.267962 4.859460 6.929528 9.189362 9.889955 8.641332 8.018138 8.629598 8.110035 6.083742 1.350044 0.000000 4.506816 5.859526 7.168514 8.103359 9.458915 10.000189 9.286721 7.879164 7.401847 8.375247 7.975724 8.846922 8.421177 7.132997 6.028450 4.797886 6.598227 6.212300 7.847716 10.204106 11.082095 9.939599 9.343683 9.904705 9.248652 7.112367 2.403507 1.392370 0.000000 5.009651 5.950461 7.267913 8.006547 9.383600 10.087405 9.537695 8.169502 7.912940 8.995855 8.771601 9.748432 9.456735 8.237293 7.059113 5.910154 7.435697 6.852852 7.588537 10.017566 11.167493 10.294300 9.915605 10.774213 10.331111 8.310947 2.791353 2.401088 1.396322 0.000000 4.423158 4.950912 6.236604 6.831352 8.204540 9.004793 8.584800 7.271731 7.226990 8.409214 8.393380 9.501062 9.411371 8.310970 7.024181 6.019707 7.128862 6.327179 6.334293 8.773885 10.073915 9.419218 9.267533 10.476580 10.362960 8.562965 2.404408 2.743407 2.405399 1.396825 0.000000 3.074918 3.598060 4.904496 5.606988 6.983616 7.709969 7.236073 5.906026 5.866530 7.079712 7.133728 8.303482 8.322405 7.300275 5.949144 5.059236 5.897517 5.000463 5.225521 7.632361 8.788122 8.059366 7.932468 9.258434 9.319955 7.678168 1.350586 2.321433 2.741829 2.400155 1.391858 0.000000 3.211760 5.030680 6.211953 7.382332 8.639540 8.925613 8.012354 6.608815 5.866027 6.689644 6.130788 6.927479 6.450212 5.140902 4.031209 2.751288 4.730751 4.565468 7.395212 9.524048 9.978226 8.512033 7.693972 8.004053 7.285511 5.158992 2.072185 1.084073 2.163822 3.396072 3.826723 3.284254 0.000000 5.335347 6.833112 8.125478 9.114531 10.458111 10.941987 10.162467 8.748698 8.154080 9.033035 8.494065 9.238971 8.659281 7.310218 6.351037 5.071121 7.113860 6.903530 8.894557 11.229884 12.019427 10.757188 10.021255 10.311493 9.399535 7.126783 3.372547 2.147473 1.084226 2.168677 3.400797 3.825339 2.493282 0.000000 6.094447 6.979712 8.289925 8.966604 10.342933 11.092802 10.579887 9.222511 8.982803 10.056012 9.810403 10.753423 10.410869 9.167756 8.041905 6.869587 8.476058 7.925299 8.487386 10.931181 12.168675 11.348952 10.972377 11.781813 11.250680 9.170844 3.876575 3.391711 2.160425 1.085223 2.161095 3.391084 4.307260 2.512811 0.000000 5.207955 5.389878 6.602116 6.997015 8.341547 9.260279 8.985880 7.746647 7.867220 9.089381 9.188235 10.339681 10.329076 9.279379 7.979550 7.032046 7.980310 7.088266 6.369302 8.795776 10.303461 9.880458 9.893311 11.280717 11.295676 9.571958 3.373602 3.826904 3.400866 2.169378 1.084216 2.147537 4.909638 4.319499 2.514042 0.000000 3.001312 2.895036 4.130660 4.666641 6.039708 6.860999 6.524817 5.273227 5.475190 6.760118 7.022860 8.283239 8.483096 7.596783 6.212327 5.504067 5.906602 4.826550 4.210295 6.630415 7.925757 7.421480 7.531420 9.169916 9.521343 8.106966 2.071465 3.283751 3.826038 3.397052 2.165270 1.085056 4.138994 4.908932 4.308994 2.495787 0.000000 2.197918 3.368851 4.165297 5.165224 6.251471 6.526285 5.786420 4.575690 4.264887 5.306948 5.301621 6.422346 6.523384 5.666558 4.390288 3.848254 4.185219 3.419582 5.300228 7.088762 7.511720 6.358074 6.170199 7.331230 7.516174 6.184163 3.330513 3.890801 5.120162 5.767656 5.383174 4.219920 3.681003 5.775081 6.789526 6.189508 4.274394 0.000000 3.126123 4.623838 5.480650 6.512195 7.596751 7.823416 7.011070 5.798488 5.280776 6.157373 5.880984 6.809059 6.645882 5.629327 4.494471 3.737018 4.690758 4.268462 6.618840 8.435453 8.790988 7.490136 7.066303 7.771780 7.542376 5.925876 3.668595 3.752496 4.866320 5.732756 5.667548 4.714878 3.307163 5.296636 6.679823 6.573304 5.042630 1.350289 0.000000 4.455917 5.761112 6.509190 7.413208 8.415888 8.643082 7.903554 6.809775 6.365187 7.167653 6.900834 7.737402 7.546057 6.584470 5.602991 4.915038 5.824487 5.468930 7.486989 9.187565 9.549873 8.347045 8.016780 8.646364 8.364648 6.802165 4.927815 4.908260 5.850439 6.696596 6.704405 5.868888 4.456000 6.157150 7.553251 7.560477 6.185921 2.405487 1.392322 0.000000 4.992866 5.882329 6.439778 7.142349 8.022661 8.285784 7.706081 6.776018 6.568199 7.403773 7.357388 8.266244 8.270999 7.473107 6.476463 5.963515 6.435035 5.912719 7.197995 8.697406 9.120459 8.176654 8.145794 9.081045 9.113837 7.818898 5.735909 5.961136 6.915286 7.592339 7.404489 6.504136 5.641868 7.331480 8.454562 8.144146 6.621041 2.795133 2.401450 1.396494 0.000000 4.438252 4.909517 5.311922 5.882877 6.704496 7.018199 6.559827 5.714848 5.742996 6.678445 6.877898 7.931924 8.162358 7.494667 6.393235 6.027157 6.053789 5.299714 5.951608 7.339867 7.839546 7.106189 7.345183 8.686599 9.085077 8.016414 5.509132 6.044118 7.096230 7.614268 7.175567 6.134487 5.867834 7.690709 8.540167 7.821572 6.027642 2.405737 2.741131 2.403844 1.396760 0.000000 3.101592 3.551332 4.047651 4.772657 5.722488 6.054565 5.514377 4.515982 4.541011 5.601976 5.855328 7.022028 7.315199 6.637420 5.417355 5.070065 4.963175 4.057467 4.888913 6.457267 6.970788 6.132464 6.323287 7.815344 8.307889 7.244159 4.394100 5.106747 6.263827 6.747380 6.198677 5.029985 4.999592 6.966791 7.741745 6.861143 4.853707 1.350394 2.318962 2.740874 2.401496 1.392401 0.000000 3.115828 4.902122 5.866912 7.006656 8.141621 8.333699 7.426715 6.136344 5.439041 6.241772 5.772332 6.602785 6.257010 5.092710 3.992184 3.015300 4.476528 4.255773 7.122812 9.026300 9.327551 7.867010 7.209338 7.627348 7.114965 5.251735 3.268301 3.031518 4.140245 5.184288 5.321522 4.469741 2.383754 4.453772 6.114059 6.317070 4.988859 2.071860 1.084532 2.163395 3.396356 3.824951 3.282373 0.000000 5.268040 6.724540 7.521564 8.465633 9.482250 9.682886 8.893613 7.781822 7.227179 7.943369 7.527032 8.231266 7.871675 6.836885 5.993053 5.221308 6.431321 6.248543 8.530497 10.265225 10.587345 9.289541 8.814665 9.158542 8.600312 6.887684 5.478511 5.198655 5.992863 6.944827 7.157459 6.466212 4.642655 6.110893 7.715308 8.052455 6.918725 3.374031 2.147443 1.084360 2.168826 3.399715 3.824475 2.492189 0.000000 6.078054 6.916588 7.419395 8.041788 8.853845 9.109805 8.582403 7.734847 7.552950 8.329811 8.273961 9.114462 9.092569 8.323895 7.413921 6.916518 7.409888 6.943372 8.076286 9.471761 9.888809 9.018936 9.030979 9.891669 9.879650 8.616657 6.750837 6.903653 7.772540 8.444392 8.310308 7.484453 6.567895 8.116269 9.248303 9.022272 7.613640 3.880352 3.392550 2.161501 1.085220 2.161512 3.392505 4.307980 2.514293 0.000000 5.240906 5.374751 5.580486 5.924822 6.589092 6.930776 6.646731 5.993130 6.220816 7.136668 7.489648 8.558009 8.908823 8.353131 7.276932 7.009158 6.801443 5.980945 5.974084 7.106500 7.658691 7.200500 7.692062 9.227301 9.826712 8.931795 6.395943 7.026466 8.055067 8.474302 7.935129 6.894186 6.909296 8.688511 9.383406 8.487785 6.662211 3.374170 3.824684 3.399807 2.169314 1.084322 2.147412 4.907919 4.319158 2.514620 0.000000 3.069969 2.893156 3.168693 3.747978 4.660729 5.062538 4.657071 3.746313 4.074854 5.224176 5.724565 6.988687 7.470943 6.927722 5.679017 5.480252 4.972043 3.868455 3.897890 5.374492 5.982574 5.373245 5.848704 7.705594 8.500897 7.652078 4.594233 5.530636 6.699633 7.032551 6.288677 5.044001 5.546192 7.508235 8.043182 6.840003 4.640589 2.071403 3.282251 3.825300 3.397677 2.164963 1.085197 4.138334 4.908295 4.309408 2.493951 0.000000 C23H18FeN4O2(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 0 0 0 0 0 0 0 420.11669999999987 AuxInfo=1/0/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;30,29,31,28,32,27;41,40,42,39,43,38;1/E:;2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:48FeOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s27s31;s28;s29;s30;s31;s32;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1599428 0.1214941 0.1016013 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= 561 563 563 564 564 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1380.25568509123 -1380.26321040018 -0.007525308945 -1380.26980041445 -0.006590014271 -1380.27066788254 -0.000867468094 -1380.27088727289 -0.000219390349 -1380.27093207697 -0.000044804083 -1380.27094744621 -0.000015369235 -1380.27095725459 -0.000009808384 -1380.27097151054 -0.000014255945 -1380.27098686775 -0.000015357212 -1380.27099355129 -0.000006683540 -1380.27099852826 -0.000004976972 -1380.27100025339 -0.000001725131 -1380.27100082386 -0.000000570469 -1380.27100109836 -0.000000274501 -1380.27100145406 -0.000000355702 -1380.27100194123 -0.000000487165 -1380.27100286115 -0.000000919922 -1380.27100318861 -0.000000327454 -1380.27100332782 -0.000000139210 -1380.27100336700 -0.000000039189 -1380.27100338109 -0.000000014090 -1380.27100338464 -0.000000003542 -1380.27100338600 -0.000000001359 -1380.27100338621 -0.000000000216 -1380.27100338628 -0.000000000065 -1380.27100338629 -0.000000000013 -1380.27100338630 -0.000000000015 -1380.27100338629 0.000000000015 -1380.27100339 29 6.0229 1.319276677230e+03 -9.121740584997e+03 3.468181910958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11497442117. IVT= 1053257 IEndB= 1053257 NGot= 13421772800 MDV= 2023918744 LenX= 2023918744 LenY= 2023578272 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= 150975 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0229 alpha 102 103 104 105 106 107 108 109 110 111 112 113 114 115 O O O O O O O O O V V V V V -0.249120 -0.241810 -0.227596 -0.217255 -0.201814 -0.199671 -0.192674 -0.176798 -0.154622 -0.069001 -0.065018 -0.056025 -0.047593 -0.042993 3.526865 1.170441 5.363934 4.730595 2.794205 2.337552 3.374740 1.872367 1.686791 1.630733 1.610131 1.601330 1.386775 1.418275 beta 102 103 104 105 106 107 108 109 110 111 112 113 114 115 O O O O O V V V V V V V V V -0.202132 -0.197654 -0.181010 -0.157388 -0.144853 -0.099873 -0.086535 -0.066010 -0.063954 -0.057772 -0.053824 -0.047731 -0.042931 -0.027021 1.388071 2.197134 1.621035 2.175585 5.493394 5.928556 5.512703 2.451604 2.558175 4.784819 2.886890 1.510882 1.489875 5.417712 1.319276677230D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Fe O C C C C C C C N C C C C C O C N H H H H H H H H N C C C C C H H H H H N C C C C C H H H H H 57 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00001 0.08118 -0.00054 0.00883 -0.00095 0.00254 -0.00158 0.00484 0.00133 0.00443 0.00171 -0.00027 0.00063 -0.00006 0.00006 0.00579 -0.00091 0.05292 -0.00037 0.00040 -0.00027 0.00024 0.00033 0.00023 -0.00009 0.00003 0.02135 0.00279 0.00079 0.00081 0.00091 0.00336 0.00051 0.00012 -0.00005 0.00016 0.00073 0.05681 0.00004 0.00339 -0.00227 0.00282 -0.00077 0.00094 0.00012 0.00031 0.00014 0.00094 0.00037 -12.30274 -0.15198 2.48193 -0.26601 0.71496 -0.44479 1.36016 0.37336 0.35751 0.48088 -0.07608 0.17650 -0.01714 0.01782 -0.87815 -0.25443 4.27436 -0.41346 0.44676 -0.30288 0.26528 0.36472 0.26000 -0.09571 0.03413 1.72477 0.78295 0.22111 0.22783 0.25492 0.94334 0.57096 0.13241 -0.06065 0.17714 0.81907 4.58868 0.01147 0.95241 -0.63855 0.79287 -0.21582 1.04703 0.13425 0.34906 0.15364 1.05236 0.00013 -4.38992 -0.05423 0.88562 -0.09492 0.25511 -0.15871 0.48534 0.13322 0.12757 0.17159 -0.02715 0.06298 -0.00612 0.00636 -0.31334 -0.09079 1.52520 -0.14753 0.15941 -0.10807 0.09466 0.13014 0.09277 -0.03415 0.01218 0.61544 0.27937 0.07890 0.08129 0.09096 0.33661 0.20373 0.04725 -0.02164 0.06321 0.29226 1.63736 0.00409 0.33984 -0.22785 0.28292 -0.07701 0.37361 0.04790 0.12455 0.05482 0.37551 0.00012 -4.10375 -0.05070 0.82788 -0.08873 0.23848 -0.14837 0.45370 0.12454 0.11925 0.16040 -0.02538 0.05888 -0.00572 0.00595 -0.29292 -0.08487 1.42577 -0.13792 0.14902 -0.10103 0.08849 0.12166 0.08673 -0.03192 0.01139 0.57532 0.26116 0.07375 0.07600 0.08503 0.31466 0.19045 0.04417 -0.02023 0.05909 0.27321 1.53062 0.00383 0.31769 -0.21300 0.26447 -0.07199 0.34925 0.04478 0.11644 0.05125 0.35103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.520389 -0.213042 0.031132 -0.008291 0.008410 -0.002100 0.012659 0.019426 0.044945 0.020247 0.007507 0.003159 -0.002177 -0.001766 -0.008808 -0.034712 0.005566 0.098959 -0.004294 0.001024 0.003213 0.006721 0.007815 0.001940 -0.000573 -0.002840 0.102291 0.028169 0.012344 0.005691 0.010019 0.016389 0.015452 0.005736 0.004318 0.003216 0.000486 -0.063052 -0.015025 -0.002620 -0.009378 -0.005883 -0.024980 -0.001109 -0.001302 -0.001919 -0.004136 -0.017987 -0.224505 0.277098 0.010338 0.005128 0.005985 -0.007817 0.000732 -0.013916 -0.010669 -0.000507 -0.003332 0.002744 0.001370 0.008705 0.019310 0.059400 0.022443 -0.044005 0.011765 0.001611 -0.001312 -0.002993 -0.003282 0.000316 0.002429 0.006262 -0.063718 -0.014680 -0.005887 -0.006313 -0.005890 -0.012745 0.001861 -0.002285 -0.002916 -0.002080 0.003779 -0.080435 -0.013503 -0.007422 -0.004449 -0.006287 -0.010554 -0.004329 -0.002923 -0.001963 -0.002134 0.000108 -1.295884 -0.064056 -0.041470 0.003162 -0.014395 0.009916 -0.013391 -0.005511 -0.034276 -0.019740 -0.004175 -0.005903 0.000807 -0.006939 -0.010501 -0.024688 -0.028009 -0.054955 -0.007471 -0.002635 -0.001902 -0.003727 -0.004533 -0.002256 -0.001856 -0.003422 -0.038573 -0.013490 -0.006457 0.000623 -0.004128 -0.003644 -0.017313 -0.003451 -0.001402 -0.001136 -0.004265 0.143487 0.028528 0.010043 0.013827 0.012171 0.035534 0.005438 0.004225 0.003882 0.006270 0.017879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.459653 0.019482 0.036158 0.013935 0.006531 0.004579 0.005254 0.008902 -0.002683 -0.008546 -0.010684 -0.005389 -0.004185 -0.005277 -0.011879 -0.001718 -0.028423 -0.104141 0.005906 0.003287 0.003039 0.002179 -0.002527 -0.003037 -0.002613 -0.002125 -0.003456 0.015712 0.004235 -0.001336 -0.003932 -0.018270 0.025045 0.003809 -0.000262 -0.003715 -0.021314 -0.010714 0.016727 -0.001812 0.009184 -0.003383 0.009091 0.016723 0.001823 0.000395 0.000135 0.007123 0.379197 0.041030 -0.004662 0.002882 -0.001011 0.002630 -0.002094 0.002425 0.000680 -0.000796 0.000703 -0.000061 -0.000582 0.000043 0.000305 0.000150 -0.000902 -0.008128 0.000670 0.000051 -0.000180 -0.000397 0.000248 -0.000009 -0.000073 -0.000051 -0.069576 -0.007398 -0.007212 -0.002793 -0.010602 -0.021481 -0.002808 -0.002407 -0.003012 -0.004906 -0.019153 0.051279 0.025838 0.007346 0.007029 0.001052 0.004480 0.021588 0.004836 0.001644 -0.000279 -0.008992 -0.189323 0.091101 0.003303 -0.001521 0.001400 -0.000728 0.000578 -0.001504 0.000019 0.001534 -0.000167 0.000375 -0.000131 0.000243 0.000731 -0.000268 0.003620 0.001689 0.002063 0.000202 -0.000162 -0.000097 0.000049 0.000027 0.000081 0.000259 0.004398 -0.004493 -0.000159 -0.002510 0.003646 0.008277 -0.001308 -0.000816 -0.000001 0.002615 0.020595 -0.007136 0.012625 0.003732 -0.003455 -0.004572 -0.024238 0.018995 0.003136 -0.000442 -0.004558 -0.027028 -0.3254 0.4731 0.8187 -0.3675 0.7345 -0.5705 0.8712 0.4865 0.0651 -1.556 -0.8079 2.3639 -26.939 -13.987 40.926 -9.612 -4.991 14.603 -8.986 -4.665 13.651 1 Fe 57 0.9673 0.0085 -0.2536 0.2474 -0.2536 0.9352 0.0563 0.9673 0.2474 -0.2236 -0.0779 0.3015 16.181 5.637 -21.818 5.774 2.011 -7.785 5.398 1.88 -7.278 2 O 17 0.1378 -0.155 0.9783 -0.5847 0.7845 0.2066 0.7995 0.6004 -0.0175 -0.0426 -0.0157 0.0584 -5.723 -2.112 7.835 -2.042 -0.754 2.796 -1.909 -0.704 2.614 3 C 13 0.8371 -0.5246 -0.155 0.1186 -0.1026 0.9876 0.534 0.8451 0.0237 -0.0176 0.0037 0.0139 -2.356 0.492 1.864 -0.841 0.176 0.665 -0.786 0.164 0.622 4 C 13 0.0691 -0.0895 0.9936 -0.636 0.7634 0.113 0.7686 0.6397 0.0042 -0.0146 8.0E-4 0.0138 -1.958 0.101 1.857 -0.699 0.036 0.663 -0.653 0.034 0.62 5 C 13 -0.4974 0.8623 0.0946 0.8418 0.5062 -0.1874 0.2095 0.0135 0.9777 -0.0105 1.0E-4 0.0105 -1.414 0.009 1.405 -0.505 0.003 0.501 -0.472 0.003 0.469 6 C 13 0.0939 -0.0743 0.9928 -0.3408 0.9346 0.1021 0.9354 0.3479 -0.0625 -0.0136 -0.0011 0.0148 -1.829 -0.15 1.98 -0.653 -0.054 0.706 -0.61 -0.05 0.66 7 C 13 -0.2479 0.9511 0.1845 -0.0254 -0.1967 0.9801 0.9685 0.2383 0.0729 -0.0165 -0.0053 0.0218 -2.218 -0.707 2.925 -0.791 -0.252 1.044 -0.74 -0.236 0.976 8 C 13 -0.0086 -0.0018 1.0 0.0481 0.9988 0.0022 0.9988 -0.0481 0.0085 -0.0343 -0.0108 0.0451 -4.6 -1.449 6.049 -1.642 -0.517 2.159 -1.535 -0.483 2.018 9 C 13 0.0032 -0.0776 0.997 0.34 0.9377 0.0719 0.9404 -0.3388 -0.0294 -0.0199 -0.0035 0.0234 -0.766 -0.135 0.901 -0.273 -0.048 0.321 -0.256 -0.045 0.3 10 N 14 0.5238 0.8509 -0.0395 -0.0114 0.0533 0.9985 0.8517 -0.5226 0.0376 -0.0099 -0.0042 0.0141 -1.329 -0.563 1.891 -0.474 -0.201 0.675 -0.443 -0.188 0.631 11 C 13 -0.0301 -0.0619 0.9976 0.6932 0.7178 0.0654 0.7201 -0.6935 -0.0213 -0.0059 -0.0024 0.0084 -0.795 -0.326 1.121 -0.284 -0.116 0.4 -0.265 -0.109 0.374 12 C 13 0.8311 0.5478 0.0956 -0.0444 -0.106 0.9934 -0.5543 0.8299 0.0638 -0.005 8.0E-4 0.0042 -0.671 0.114 0.558 -0.24 0.041 0.199 -0.224 0.038 0.186 13 C 13 -0.0365 -0.0278 0.9989 0.9224 0.3836 0.0444 -0.3844 0.9231 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