Gaussian 09 11-Jun-2019 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 132 C1[X(C16H24FeN4O)] UTPSSh Gen SP #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) guess=read 320.0423999999998 2 3 AuxInfo=1/0/N:36,40,18,8,15,6,17,5,13,4,30,33,24,27,14,3,12,2,23,22;1;44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17-1,18-1;;/rA:46FeNC3C3C3C3HC3HHHNC3C3C3HC3C3HHHNN4CHHCHHCHHCHHCHHHCHHHO3HH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;;s1;s14s23;s24;s24;s3s22;s27;s27;s23;s30;s30;s22s30;s33;s33;s23;s36;s36;s36;s22;s40;s40;s40;s1;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-141782.inp -scrdir=/tmp/ chk=tpssh-Fe-21-VAC-triplet-freq.chk nprocshared=10 mem=20GB #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) 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=-35,116=2,124=30/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 tpssh-Fe-21-VAC-triplet-freq 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 56 14 12 12 12 12 1 12 1 1 1 14 12 12 12 1 12 12 1 1 1 14 14 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 16 1 1 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 2 0 0 0 0 1 0 1 1 1 2 0 0 0 1 0 0 1 1 1 2 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 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 (Enter /home/support/apps/apps/gaussian/pgi/17.4/g09/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= 14535 NPrTT= 70590 LenC2= 13026 LenP2D= 39637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 463 RedAO= T NBF= 463 NBsUse= 463 1.00D-06 NBFU= 463 (5D, 7F) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 3 4 5 6 8 13 14 15 17 18 24 27 30 33 36 40 6-31g(d) 7 9 10 11 16 19 20 21 25 26 28 29 31 32 34 35 37 38 39 41 42 43 45 46 6-31g(d,p) 2 12 22 23 6-31+g(d) 44 6-31+g(d) 0.10000e-02 0.10000e-05 F 1 375 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 7 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 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 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 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 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 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 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 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. Raffenetti 2 on 463 838 489 86 84 2205.0516203860 463 A 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 46 46 46 7.50e-01 80 F PCM SMD-Coulomb. Total charges None Matrix inversion 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 0 320.0423999999998 AuxInfo=1/0/N:36,40,18,8,15,6,17,5,13,4,30,33,24,27,14,3,12,2,23,22;1;44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17-1,18-1;;/rA:46FeNC3C3C3C3HC3HHHNC3C3C3HC3C3HHHNN4CHHCHHCHHCHHCHHHCHHHO3HH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;;s1;s14s23;s24;s24;s3s22;s27;s27;s23;s30;s30;s22s30;s33;s33;s23;s36;s36;s36;s22;s40;s40;s40;s1;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.016438 0.000000 2.933864 1.351925 0.000000 2.943935 1.351313 2.335470 0.000000 4.258816 2.394576 1.395875 2.742137 0.000000 4.266502 2.400257 2.758627 1.390164 2.408166 0.000000 2.953705 2.071150 3.293406 1.085196 3.826150 2.167811 0.000000 4.795704 2.779914 2.407865 2.396654 1.394715 1.397721 3.396998 0.000000 5.078573 3.366200 2.148137 3.826261 1.084674 3.402334 4.909627 2.166042 0.000000 5.086297 3.370689 3.841775 2.146214 3.403295 1.083822 2.500963 2.171703 4.320117 0.000000 5.880562 3.864950 3.395583 3.387922 2.156073 2.161654 4.310786 1.085062 2.504661 2.517346 0.000000 2.009280 3.996567 4.923434 4.707652 6.263723 6.088794 4.363922 6.762944 7.055198 6.770573 7.845357 0.000000 3.001422 4.891163 5.859942 5.481227 7.178771 6.860381 5.012385 7.615088 7.986623 7.463308 8.689073 1.351657 0.000000 2.860435 4.719740 5.585113 5.403781 6.895435 6.744279 5.053054 7.401671 7.652415 7.402483 8.464575 1.356249 2.333461 0.000000 4.297832 6.212410 7.202448 6.735158 8.525619 8.118878 6.167258 8.933588 9.336649 8.657286 10.005546 2.400543 1.390454 2.750299 0.000000 3.079374 4.745756 5.684454 5.296906 6.950899 6.624015 4.864557 7.361033 7.752860 7.216967 8.412594 2.075443 1.083011 3.295509 2.161091 0.000000 4.197248 6.073253 6.974573 6.667309 8.281402 8.015009 6.196713 8.745366 9.044905 8.599145 9.803697 2.402125 2.746092 1.392702 2.406795 3.828385 0.000000 4.779258 6.721060 7.690809 7.256963 9.019447 8.638311 6.689654 9.444242 9.815455 9.175240 10.515301 2.785636 2.399487 2.402906 1.396324 3.393555 1.395717 0.000000 5.140129 6.984344 7.981991 7.447512 9.283655 8.809644 6.837710 9.656155 10.098933 9.301488 10.715684 3.369319 2.143879 3.833415 1.083802 2.488092 3.401962 2.169753 0.000000 4.991152 6.763630 7.613035 7.339195 8.880919 8.639387 6.886947 9.344335 9.613688 9.206011 10.377971 3.373102 3.829768 2.146731 3.401210 4.911550 1.084264 2.167481 4.319299 0.000000 5.861625 7.792677 8.771365 8.288710 10.096386 9.664043 7.675608 10.501458 10.893726 10.161305 11.568011 3.870542 3.390130 3.391193 2.160936 4.304950 2.157091 1.084930 2.515836 2.507091 0.000000 2.319677 2.734874 2.476017 4.071362 3.755448 4.989021 4.612236 4.857166 4.120882 6.024853 5.834912 3.651922 4.695145 4.106960 5.896128 4.780583 5.428566 6.209229 6.756951 6.016025 7.252227 0.000000 2.038737 2.986637 3.704456 3.689807 4.849988 4.841627 3.674311 5.332864 5.598914 5.582282 6.341988 2.666064 3.994143 2.450923 4.919595 4.534510 3.732591 4.813064 5.949312 4.121028 5.796486 2.850656 0.000000 2.879265 4.342148 5.008515 5.100186 6.232538 6.310161 4.958206 6.804320 6.907810 7.029177 7.820834 2.400747 3.660896 1.499239 4.244569 4.475001 2.551297 3.808846 5.325957 2.779933 4.701299 3.523960 1.495126 0.000000 3.248330 4.683534 5.091172 5.645533 6.338183 6.806291 5.670027 7.105891 6.869940 7.627395 8.110769 2.870723 4.077255 2.111414 4.663594 4.840019 3.037101 4.241941 5.717562 3.198640 5.098859 3.175906 2.115988 1.093660 0.000000 3.847861 5.120883 5.798104 5.722194 6.920071 6.856756 5.514687 7.393509 7.594716 7.487171 8.361106 3.302152 4.462565 2.162270 4.821559 5.357627 2.741281 4.115054 5.897497 2.560167 4.843572 4.472488 2.139615 1.095064 1.768277 0.000000 3.045883 2.425858 1.507149 3.683309 2.547793 4.261874 4.495198 3.811618 2.763259 5.343675 4.698330 4.777704 5.711347 5.399777 7.016777 5.576725 6.760968 7.477033 7.801196 7.387883 8.544347 1.477585 3.834855 4.817826 4.585928 5.710078 0.000000 3.382232 2.904679 2.112184 4.099020 3.008194 4.667272 4.865953 4.220532 3.147252 5.720867 5.065390 5.001867 5.717546 5.822708 7.046745 5.400406 7.138974 7.678982 7.714773 7.868646 8.741643 2.089045 4.603694 5.483775 5.233274 6.460670 1.096422 0.000000 4.048374 3.308296 2.152058 4.460849 2.706402 4.806855 5.358825 4.082085 2.509606 5.881648 4.801334 5.713177 6.705385 6.190806 7.971744 6.622995 7.534294 8.340993 8.784836 8.065612 9.390292 2.143591 4.489854 5.425798 5.062005 6.226725 1.098286 1.767771 0.000000 2.899426 3.118951 3.292325 3.966931 4.257080 4.818875 4.315377 4.937712 4.795155 5.666450 5.851876 3.948838 5.285757 3.729314 6.262749 5.734140 4.975605 6.132161 7.291872 5.219245 7.096524 2.498222 1.495010 2.461335 2.514737 2.901058 3.274500 4.260603 3.594046 0.000000 3.130418 2.634240 2.724835 3.280817 3.442282 3.918249 3.780129 3.981706 4.036315 4.749242 4.845910 4.554548 5.839588 4.520004 6.912450 6.155239 5.803254 6.896437 7.903427 6.097924 7.885407 2.857469 2.091380 3.374766 3.574948 3.759768 3.136535 4.171120 3.410343 1.091865 0.000000 3.890286 4.164366 4.298179 4.885174 5.123484 5.645348 5.170207 5.746089 5.577228 6.415077 6.577468 4.622025 5.973145 4.095418 6.790367 6.550933 5.158912 6.442079 7.855992 5.172786 7.315969 3.435105 2.132543 2.635916 2.623994 2.673691 4.242420 5.256179 4.386169 1.097351 1.771179 0.000000 3.077172 3.425472 3.171671 4.602243 4.240326 5.429942 5.115078 5.272593 4.535276 6.416529 6.181668 4.138303 5.380189 4.113237 6.416120 5.717213 5.366806 6.411583 7.392177 5.700212 7.393189 1.487840 2.489551 3.045930 2.568608 3.740260 2.460929 3.365949 2.622911 1.526452 2.175741 2.161668 0.000000 3.561418 4.348478 4.197059 5.534088 5.312257 6.454787 5.930651 6.354425 5.571190 7.423756 7.272698 4.102812 5.303489 3.860551 6.172548 5.769644 4.951292 6.023700 7.158050 5.185714 6.934059 2.094246 2.833331 2.815829 1.997524 3.464546 3.322234 4.063058 3.454395 2.160408 3.069475 2.435007 1.092283 0.000000 4.014512 3.921015 3.313685 5.047534 4.090947 5.633355 5.717216 5.217649 4.142209 6.636137 5.998254 5.225185 6.452460 5.196875 7.507207 6.733723 6.428490 7.498117 8.473484 6.698210 8.467468 2.143641 3.427463 4.052304 3.532100 4.616941 2.550538 3.512848 2.236814 2.152007 2.456582 2.531293 1.098022 1.760723 0.000000 2.911649 3.393124 4.339873 3.538144 5.241453 4.582942 3.246307 5.345292 6.113918 5.073251 6.276794 3.428716 4.587783 3.136064 5.378801 5.130590 4.161764 5.197253 6.364465 4.436410 6.091590 4.181100 1.490782 2.425810 3.338209 2.514246 4.896246 5.680422 5.546181 2.441449 2.539898 2.757900 3.795454 4.225329 4.569359 0.000000 3.051189 2.853962 3.807038 2.703148 4.501998 3.593021 2.496140 4.412343 5.428318 4.029975 5.297406 4.066157 5.161349 4.050202 6.093971 5.515722 5.150369 6.086890 7.019484 5.499941 7.013418 4.281233 2.120366 3.379092 4.182181 3.563280 4.664894 5.455353 5.295934 2.675867 2.306270 3.142851 4.023460 4.686951 4.642967 1.090684 0.000000 3.906656 4.324440 5.115069 4.446807 5.913243 5.332434 4.207097 6.009490 6.705681 5.762959 6.860189 4.234693 5.412867 3.631061 6.042831 6.066532 4.454654 5.628703 7.058895 4.463064 6.417513 4.847587 2.130017 2.675297 3.520739 2.313209 5.608089 6.485872 6.111232 2.682694 2.846924 2.542769 4.145843 4.458159 4.803870 1.096225 1.783776 0.000000 3.042535 3.851162 4.984166 3.860117 5.944316 5.011337 3.276229 5.956430 6.884332 5.386532 6.907917 3.070030 4.018658 2.816624 4.670068 4.602200 3.643599 4.507456 5.600203 4.006707 5.358183 4.766787 2.118237 2.640394 3.695647 2.721604 5.545884 6.192775 6.318368 3.389810 3.562132 3.734921 4.593775 4.915780 5.472771 1.092224 1.783250 1.785867 0.000000 3.223275 4.028059 3.727200 5.370920 4.944903 6.314164 5.843332 6.131268 5.144240 7.353663 7.077953 3.968600 4.763699 4.456290 5.846162 4.804952 5.597133 6.212567 6.608118 6.212407 7.192814 1.480115 3.935853 4.142138 3.520750 5.136000 2.416032 2.457409 2.855366 3.725005 4.268326 4.494433 2.439246 2.424286 2.960102 5.372530 5.625009 6.010672 5.820579 0.000000 3.314072 4.098348 3.856715 5.390429 5.054167 6.336395 5.831590 6.191480 5.282709 7.352869 7.136080 4.050864 4.581199 4.818798 5.719753 4.389536 5.924016 6.317864 6.344007 6.675071 7.301942 2.107801 4.523447 4.792427 4.310277 5.850478 2.639748 2.221570 3.251204 4.523711 4.946566 5.397832 3.383453 3.476919 3.904076 5.876585 6.054579 6.644689 6.193711 1.092666 0.000000 3.351553 4.598276 4.533877 5.895150 5.822874 6.966624 6.209485 6.932486 6.103843 7.965246 7.919928 3.524304 4.299189 3.809410 5.201808 4.534324 4.799459 5.422272 5.995351 5.362568 6.344960 2.108930 3.799780 3.606385 2.861998 4.572952 3.364399 3.493998 3.820827 3.803622 4.568613 4.424318 2.655987 2.220636 3.370024 5.275427 5.731896 5.836285 5.624655 1.091942 1.776903 0.000000 4.230506 4.751179 4.171976 6.100531 5.203027 6.892166 6.689918 6.503226 5.175717 7.962333 7.358025 5.032010 5.839919 5.403674 6.874961 5.882699 6.503953 7.174312 7.628965 7.024328 8.118446 2.145834 4.727458 4.925243 4.167959 5.830889 2.700192 2.741952 2.710307 4.214220 4.714728 4.853645 2.735776 2.653139 2.865539 6.166301 6.378478 6.703363 6.723237 1.099484 1.784187 1.783316 0.000000 2.055449 2.837060 3.562289 3.536274 4.719523 4.696818 3.526715 5.198853 5.481177 5.442531 6.217668 2.971150 3.102605 4.261114 4.464669 2.455182 5.360800 5.444764 4.940609 6.343397 6.477710 3.397385 4.091635 4.743651 4.992840 5.755060 3.615536 3.298070 4.704384 4.839206 4.923042 5.880334 4.661632 5.117743 5.457962 4.800728 4.756957 5.858787 4.694733 3.758516 3.203973 4.077358 4.747958 0.000000 2.572359 3.235261 4.156163 3.579259 5.193516 4.726841 3.325592 5.436432 6.042688 5.307554 6.422006 3.224035 3.103357 4.534722 4.376605 2.327267 5.515212 5.450605 4.730413 6.527803 6.436503 4.278105 4.516584 5.173016 5.581828 6.109518 4.454551 4.165648 5.547978 5.426516 5.441817 6.442002 5.452374 5.922816 6.273556 4.962758 4.870081 6.049287 4.679752 4.712769 4.163660 4.963343 5.715970 0.973191 0.000000 2.570967 2.662856 3.119284 3.362227 4.124527 4.314787 3.591891 4.639012 4.818383 5.105590 5.601589 3.856065 4.070665 5.090323 5.432160 3.396417 6.257455 6.402282 5.883755 7.208767 7.441231 3.421334 4.561292 5.387273 5.565040 6.400059 3.235550 2.746989 4.283210 5.063477 4.991987 6.148380 4.779763 5.367331 5.417163 5.269637 5.057698 6.321297 5.302017 3.829136 3.192660 4.383912 4.684355 0.972548 1.543542 0.000000 C16H24FeN4O(2+,3) 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 0 320.0423999999998 AuxInfo=1/0/N:36,40,18,8,15,6,17,5,13,4,30,33,24,27,14,3,12,2,23,22;1;44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17-1,18-1;;/rA:46FeNC3C3C3C3HC3HHHNC3C3C3HC3C3HHHNN4CHHCHHCHHCHHCHHHCHHHO3HH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;;s1;s14s23;s24;s24;s3s22;s27;s27;s23;s30;s30;s22s30;s33;s33;s23;s36;s36;s36;s22;s40;s40;s40;s1;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4929792 0.1984473 0.1922904 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 3009 NPtTot= 385538 NUsed= 407212 NTot= 407244 NSgBfM= 479 479 480 482 482 NAtAll= 46 46. 1 Alpha Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) open 1 1 1 -1041.77217684622 -1041.77217685 1 0.2250e-08 2.0606 2.0907 9.822553415337e+02 -6.783659981467e+03 2.554650747486e+03 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 406785 words used for storage of precomputed grid. IEnd= 1138235 IEndB= 1138235 NGot= 2684354560 MDV= 2683460160 LenX= 2683460160 LenY= 2683220550 Fock matrices will be formed incrementally for 20 cycles. 2.0907 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 Fe N C C C C H C H H H N C C C H C C H H H N N C H H C H H C H H C H H C H H H C H H H O H H 57 14 13 13 13 13 1 13 1 1 1 14 13 13 13 1 13 13 1 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 17 1 1 0.00001 -0.02792 -0.00211 0.00327 -0.00100 0.00163 0.00029 -0.00041 -0.00020 -0.00009 0.00004 -0.02716 0.00189 0.00036 -0.00167 -0.00034 -0.00137 0.00133 -0.00004 -0.00008 -0.00014 0.05905 -0.02842 0.00040 0.00016 -0.00088 -0.00307 -0.00002 0.00054 0.00038 -0.00008 -0.00129 -0.00280 0.00000 0.00068 0.00464 -0.00003 0.00091 0.00039 -0.00062 0.00028 0.00029 0.00186 -0.01294 0.00054 -0.00018 0.00060 -4.50999 -1.18577 1.83857 -0.56466 0.91653 0.64057 -0.23107 -0.44208 -0.20439 0.08741 -4.38717 1.06275 0.20193 -0.93993 -0.76084 -0.76868 0.74494 -0.09662 -0.17561 -0.31375 9.53981 -4.59113 0.22652 0.36539 -1.96734 -1.72359 -0.04040 1.20606 0.21514 -0.18754 -2.88438 -1.57423 0.00450 1.51287 2.60927 -0.06807 2.02951 0.86516 -0.34617 0.63581 0.64581 4.16209 3.92146 1.21109 -0.40129 0.00022 -1.60928 -0.42311 0.65605 -0.20148 0.32704 0.22857 -0.08245 -0.15774 -0.07293 0.03119 -1.56545 0.37921 0.07205 -0.33539 -0.27149 -0.27428 0.26581 -0.03448 -0.06266 -0.11195 3.40404 -1.63823 0.08083 0.13038 -0.70200 -0.61502 -0.01441 0.43035 0.07677 -0.06692 -1.02922 -0.56172 0.00160 0.53983 0.93105 -0.02429 0.72418 0.30871 -0.12352 0.22687 0.23044 1.48514 1.39927 0.43215 -0.14319 0.00020 -1.50437 -0.39553 0.61328 -0.18835 0.30572 0.21367 -0.07708 -0.14746 -0.06818 0.02916 -1.46340 0.35449 0.06736 -0.31353 -0.25379 -0.25640 0.24849 -0.03223 -0.05858 -0.10466 3.18214 -1.53144 0.07556 0.12188 -0.65623 -0.57493 -0.01348 0.40230 0.07176 -0.06256 -0.96213 -0.52511 0.00150 0.50464 0.87036 -0.02271 0.67697 0.28859 -0.11547 0.21208 0.21542 1.38832 1.30806 0.40398 -0.13385 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 -1.386830 0.013100 0.019329 0.015118 0.003903 0.004748 0.000184 0.006058 0.004103 0.002023 0.002430 0.017620 0.011520 0.014523 0.006546 0.006228 0.006842 0.001393 0.003463 0.003077 0.003289 -0.026856 0.010973 -0.003268 -0.001892 -0.001243 0.010913 0.004296 0.004198 -0.011144 -0.002193 -0.004951 -0.008579 -0.006561 -0.002494 -0.012817 -0.008282 -0.004621 -0.007052 -0.010036 -0.008570 -0.005995 -0.003843 -0.011504 -0.016762 -0.008670 1.610904 -0.003813 -0.008225 -0.003803 -0.002147 -0.002415 0.005085 -0.001982 -0.001982 -0.000710 -0.001156 -0.008944 -0.004277 -0.012525 -0.003494 -0.003724 -0.003848 0.000332 -0.001645 -0.001818 -0.001622 0.098843 -0.002805 0.001030 0.006952 -0.000922 -0.002206 -0.004517 0.000102 0.006773 -0.001363 0.002514 0.015508 0.012682 0.006310 -0.012075 -0.010619 -0.003934 -0.009958 0.009122 -0.000624 0.009226 0.004623 -0.002344 0.014085 -0.006117 -0.224073 -0.009287 -0.011104 -0.011315 -0.001756 -0.002332 -0.005269 -0.004075 -0.002121 -0.001314 -0.001274 -0.008676 -0.007242 -0.001998 -0.003052 -0.002504 -0.002994 -0.001725 -0.001818 -0.001259 -0.001667 -0.071987 -0.008168 0.002238 -0.005060 0.002165 -0.008706 0.000222 -0.004300 0.004371 0.003555 0.002437 -0.006928 -0.006121 -0.003816 0.024892 0.018901 0.008555 0.017010 0.000914 0.009194 -0.003231 -0.000780 0.013848 0.002677 0.014787 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 0.855316 -0.006843 0.003929 -0.013509 0.001340 -0.003723 -0.013831 -0.000532 0.001222 -0.002646 -0.000544 0.004868 0.005650 -0.008904 0.002472 0.009722 -0.001479 -0.000962 0.001678 -0.001446 0.000199 0.104989 0.015970 -0.011119 -0.009314 -0.003683 0.010985 0.005507 0.006219 0.005325 0.007769 0.001019 0.007627 -0.000844 0.005405 0.000272 -0.000376 -0.000327 0.002095 0.001184 0.001769 -0.005284 0.001935 -0.011023 0.000011 -0.009712 -0.121656 -0.002799 0.001054 0.007013 0.000140 0.002725 0.009487 0.002040 -0.000206 0.001985 0.000663 0.005788 0.007268 -0.007065 0.000775 0.010922 -0.002902 0.000276 0.001199 -0.002287 -0.000552 -0.027826 0.021662 -0.012264 -0.004926 -0.005307 -0.007324 -0.010330 -0.002326 0.003975 0.009908 0.001109 0.001926 -0.000629 0.001297 -0.002440 0.008087 -0.001499 -0.009868 -0.000180 -0.001551 0.003372 -0.000797 0.005403 0.000030 -0.016396 -1.543567 -0.002864 -0.002548 -0.005892 0.000598 -0.000518 -0.010930 -0.002171 0.000039 -0.001190 -0.000199 0.008363 -0.005000 -0.006171 0.003027 0.006329 0.002998 -0.005937 0.000339 0.000613 -0.000313 -0.050780 -0.028607 0.011379 0.007083 0.004903 -0.004499 -0.004471 -0.001822 0.013654 0.009107 0.006844 0.006746 0.003336 0.002626 0.002349 -0.001774 0.003324 -0.004641 -0.014662 -0.011601 -0.009811 -0.005658 -0.006965 0.025268 0.016138 0.8731 -0.3718 -0.3153 0.4461 0.3487 0.8242 0.1965 0.8603 -0.4704 -1.7071 -0.943 2.6501 -29.554 -16.326 45.881 -10.546 -5.826 16.371 -9.858 -5.446 15.304 1 Fe 57 0.2313 0.4992 0.835 0.2344 0.8044 -0.5459 0.9442 -0.322 -0.069 -0.0118 -0.0039 0.0156 -0.454 -0.149 0.603 -0.162 -0.053 0.215 -0.151 -0.05 0.201 2 N 14 -0.0932 0.539 0.8372 -0.102 0.8312 -0.5465 0.9904 0.1363 0.0225 -0.0129 -0.007 0.0199 -1.726 -0.944 2.67 -0.616 -0.337 0.953 -0.576 -0.315 0.89 3 C 13 0.0265 0.5057 0.8623 0.5198 0.7298 -0.444 0.8539 -0.46 0.2436 -0.0146 -0.0098 0.0244 -1.953 -1.32 3.274 -0.697 -0.471 1.168 -0.652 -0.44 1.092 4 C 13 -0.1619 0.8546 -0.4934 -0.1415 0.4747 0.8687 0.9766 0.2104 0.0441 -0.0027 -0.0015 0.0042 -0.369 -0.195 0.563 -0.132 -0.07 0.201 -0.123 -0.065 0.188 5 C 13 0.4518 0.7852 -0.4235 -0.0636 0.5018 0.8626 0.8899 -0.3628 0.2766 -0.0043 -0.0028 0.0071 -0.574 -0.38 0.954 -0.205 -0.136 0.341 -0.191 -0.127 0.318 6 C 13 -0.4327 0.2052 0.8778 0.692 0.6997 0.1775 -0.5778 0.6843 -0.4448 -0.0125 -0.0114 0.0239 -6.67 -6.065 12.735 -2.38 -2.164 4.544 -2.225 -2.023 4.248 7 H 1 -0.1277 0.4939 0.8601 0.2012 0.862 -0.4652 0.9712 -0.1137 0.2095 -0.0056 -9.0E-4 0.0066 -0.755 -0.125 0.88 -0.269 -0.045 0.314 -0.252 -0.042 0.294 8 C 13 -0.1793 0.8505 -0.4944 -0.068 0.4906 0.8687 0.9814 0.1894 -0.0301 -0.0023 -0.0021 0.0043 -1.207 -1.111 2.319 -0.431 -0.397 0.827 -0.403 -0.371 0.773 9 H 1 0.5628 0.8131 -0.1487 -0.2267 0.3249 0.9182 0.7949 -0.4831 0.3672 -0.0023 -0.0022 0.0045 -1.24 -1.187 2.427 -0.442 -0.424 0.866 -0.414 -0.396 0.81 10 H 1 -0.0891 0.4492 0.889 0.2101 0.8809 -0.424 0.9736 -0.149 0.1728 -0.0014 -0.0012 0.0026 -0.769 -0.635 1.404 -0.274 -0.227 0.501 -0.256 -0.212 0.468 11 H 1 -0.0188 -0.7067 0.7073 -0.3404 0.6697 0.66 0.9401 0.2284 0.2532 -0.0172 -0.0032 0.0204 -0.663 -0.123 0.785 -0.236 -0.044 0.28 -0.221 -0.041 0.262 12 N 14 -0.3363 0.5669 0.752 -0.0089 0.7966 -0.6045 0.9417 0.2099 0.2628 -0.0143 -5.0E-4 0.0148 -1.914 -0.073 1.987 -0.683 -0.026 0.709 -0.638 -0.024 0.663 13 C 13 0.3153 0.843 0.4358 0.1224 -0.4915 0.8622 0.9411 -0.2185 -0.2582 -0.019 5.0E-4 0.0185 -2.556 0.069 2.486 -0.912 0.025 0.887 -0.853 0.023 0.829 14 C 13 -0.1047 0.7537 -0.6488 -0.2786 0.6041 0.7466 0.9547 0.259 0.1467 -0.0064 -9.0E-4 0.0073 -0.865 -0.12 0.984 -0.309 -0.043 0.351 -0.288 -0.04 0.328 15 C 13 -0.6587 0.3497 0.6662 -0.124 0.8229 -0.5545 0.7421 0.4478 0.4987 -0.01 -0.0095 0.0194 -5.325 -5.044 10.369 -1.9 -1.8 3.7 -1.776 -1.683 3.459 16 H 1 -0.0668 0.7305 -0.6796 0.3469 0.6557 0.6707 0.9355 -0.1909 -0.2972 -0.0065 -0.0016 0.0081 -0.872 -0.21 1.082 -0.311 -0.075 0.386 -0.291 -0.07 0.361 17 C 13 0.0506 0.646 0.7616 0.975 0.1332 -0.1778 -0.2163 0.7516 -0.6232 -0.0067 0.0012 0.0055 -0.905 0.163 0.742 -0.323 0.058 0.265 -0.302 0.054 0.248 18 C 13 -0.3235 0.9178 0.2303 -0.1209 -0.2815 0.9519 0.9385 0.2801 0.202 -0.0022 -0.0021 0.0042 -1.148 -1.105 2.253 -0.41 -0.394 0.804 -0.383 -0.368 0.751 19 H 1 0.4354 0.2227 0.8723 0.1266 0.9441 -0.3042 0.8913 -0.2429 -0.3829 -0.0022 -0.0022 0.0045 -1.197 -1.179 2.376 -0.427 -0.421 0.848 -0.399 -0.393 0.793 20 H 1 0.0554 0.6469 0.7606 -0.108 0.7612 -0.6395 0.9926 0.0467 -0.112 -0.002 -0.0014 0.0034 -1.053 -0.74 1.793 -0.376 -0.264 0.64 -0.351 -0.247 0.598 21 H 1 0.6568 -0.5204 -0.5457 0.5822 -0.1099 0.8056 0.4792 0.8468 -0.2308 -0.0869 -0.0852 0.1721 -3.352 -3.285 6.637 -1.196 -1.172 2.368 -1.118 -1.096 2.214 22 N 14 -0.4218 0.598 0.6816 0.6269 0.7354 -0.2572 0.655 -0.3188 0.6851 -0.0467 0.0208 0.0259 -1.8 0.803 0.997 -0.642 0.286 0.356 -0.6 0.268 0.333 23 N 14 0.8464 0.3026 0.4382 0.0664 0.7564 -0.6507 -0.5284 0.5799 0.6201 -0.0136 -0.0097 0.0233 -1.824 -1.307 3.13 -0.651 -0.466 1.117 -0.608 -0.436 1.044 24 C 13 0.4944 -0.0969 0.8638 0.7106 0.6173 -0.3375 -0.5005 0.7807 0.374 -0.0087 -0.0076 0.0163 -4.628 -4.078 8.706 -1.651 -1.455 3.106 -1.544 -1.36 2.904 25 H 1 0.836 0.1044 0.5386 0.1984 0.8578 -0.4742 -0.5116 0.5033 0.6964 -0.0051 -0.0045 0.0096 -2.733 -2.393 5.125 -0.975 -0.854 1.829 -0.912 -0.798 1.71 26 H 1 0.2015 0.2272 0.9528 -0.5184 0.8501 -0.093 0.831 0.4752 -0.2891 -0.0113 -0.0084 0.0197 -1.52 -1.129 2.649 -0.542 -0.403 0.945 -0.507 -0.377 0.884 27 C 13 0.6429 -0.0316 0.7653 -0.2388 0.9411 0.2394 0.7278 0.3366 -0.5975 -0.0083 -0.0071 0.0153 -4.414 -3.763 8.176 -1.575 -1.343 2.917 -1.472 -1.255 2.727 28 H 1 0.0549 0.2777 0.9591 -0.6096 0.7701 -0.1881 0.7908 0.5743 -0.2116 -0.005 -0.0044 0.0093 -2.647 -2.335 4.982 -0.945 -0.833 1.778 -0.883 -0.779 1.662 29 H 1 0.969 -0.2453 -0.0296 -0.1399 -0.6434 0.7526 0.2037 0.7252 0.6578 -0.0126 -0.008 0.0207 -1.693 -1.079 2.772 -0.604 -0.385 0.989 -0.565 -0.36 0.924 30 C 13 0.8494 -0.3777 -0.3686 0.0631 0.766 -0.6397 0.524 0.5201 0.6745 -0.0099 -0.0083 0.0183 -5.307 -4.443 9.751 -1.894 -1.586 3.479 -1.77 -1.482 3.252 31 H 1 0.9906 -0.0099 -0.1365 -0.0893 0.7092 -0.6993 0.1037 0.7049 0.7017 -0.0051 -0.0044 0.0095 -2.729 -2.327 5.056 -0.974 -0.83 1.804 -0.91 -0.776 1.687 32 H 1 0.9594 -0.2817 0.0134 -0.0846 -0.2419 0.9666 0.269 0.9285 0.2559 -0.0108 -0.0088 0.0196 -1.448 -1.179 2.627 -0.517 -0.421 0.937 -0.483 -0.393 0.876 33 C 13 0.6724 -0.095 0.7341 0.7387 0.1494 -0.6573 -0.0472 0.9842 0.1706 -0.0071 -0.0062 0.0133 -3.803 -3.293 7.097 -1.357 -1.175 2.532 -1.269 -1.099 2.367 34 H 1 0.9072 -0.4151 -0.0691 -0.0281 -0.2236 0.9743 0.4198 0.8819 0.2145 -0.0051 -0.0045 0.0095 -2.703 -2.378 5.08 -0.964 -0.848 1.813 -0.902 -0.793 1.695 35 H 1 0.9092 -0.4078 0.0835 0.4114 0.9109 -0.0308 -0.0635 0.0623 0.996 -0.0132 -0.012 0.0252 -1.766 -1.615 3.381 -0.63 -0.576 1.206 -0.589 -0.539 1.128 36 C 13 -0.3542 0.9228 0.1517 0.897 0.3811 -0.224 0.2646 -0.0567 0.9627 -0.0108 -0.0105 0.0212 -5.744 -5.582 11.326 -2.05 -1.992 4.041 -1.916 -1.862 3.778 37 H 1 0.7859 -0.5737 0.2307 0.6089 0.783 -0.1272 -0.1076 0.2404 0.9647 -0.0048 -0.0047 0.0096 -2.573 -2.523 5.096 -0.918 -0.9 1.818 -0.858 -0.842 1.7 38 H 1 -0.6232 0.7768 -0.0905 0.707 0.6091 0.3594 -0.3344 -0.16 0.9288 -0.0111 -0.0103 0.0214 -5.921 -5.476 11.398 -2.113 -1.954 4.067 -1.975 -1.827 3.802 39 H 1 0.6639 -0.4697 -0.5819 0.7471 0.3804 0.5452 0.0347 0.7966 -0.6035 -0.0107 -0.0096 0.0203 -1.438 -1.284 2.721 -0.513 -0.458 0.971 -0.48 -0.428 0.908 40 C 13 0.8184 -0.5147 -0.2556 0.5678 0.656 0.4972 -0.0882 -0.552 0.8291 -0.0092 -0.0079 0.0171 -4.907 -4.207 9.114 -1.751 -1.501 3.252 -1.637 -1.403 3.04 41 H 1 -0.3456 0.3688 0.8629 0.8989 0.3941 0.1916 -0.2694 0.8418 -0.4677 -0.0088 -0.0076 0.0164 -4.682 -4.052 8.734 -1.671 -1.446 3.117 -1.562 -1.352 2.913 42 H 1 0.6151 -0.501 -0.6089 0.7711 0.2211 0.5971 0.1645 0.8367 -0.5223 -0.0046 -0.0039 0.0085 -2.47 -2.083 4.554 -0.881 -0.743 1.625 -0.824 -0.695 1.519 43 H 1 0.8359 0.5485 -0.0213 -0.4577 0.718 0.5244 0.3029 -0.4286 0.8512 -0.0189 -4.0E-4 0.0193 1.366 0.029 -1.395 0.487 0.01 -0.498 0.456 0.01 -0.465 44 O 17 -0.0214 -0.6243 0.7809 0.9998 -0.0138 0.0164 5.0E-4 0.7811 0.6244 -0.0175 -0.0168 0.0343 -9.35 -8.943 18.293 -3.336 -3.191 6.527 -3.119 -2.983 6.102 45 H 1 PT418.900S 2019-06-11T16:13:03.000+01:00 -19.12768 -14.32341 -14.31584 -14.31242 -14.29483 -10.18740 -10.18504 -10.17765 -10.17747 -10.16820 -10.16122 -10.15874 -10.15428 -10.15312 -10.15230 -10.15109 -10.14463 -10.14340 -10.14329 -10.14296 -10.14233 -3.45332 -2.25157 -2.24620 -2.23361 -1.03065 -0.95849 -0.95242 -0.92899 -0.90904 -0.79690 -0.79549 -0.78099 -0.77531 -0.74052 -0.70245 -0.69409 -0.65919 -0.63455 -0.63052 -0.62328 -0.60942 -0.59122 -0.56429 -0.54311 -0.52395 -0.51502 -0.49157 -0.49112 -0.47949 -0.47780 -0.46419 -0.46098 -0.45552 -0.44344 -0.43848 -0.43557 -0.42804 -0.41780 -0.41540 -0.41299 -0.40508 -0.40123 -0.40087 -0.38689 -0.38434 -0.37499 -0.36715 -0.36078 -0.35783 -0.35088 -0.34756 -0.34109 -0.33613 -0.32837 -0.30610 -0.29775 -0.29691 -0.29348 -0.27986 -0.26288 -0.26007 -0.25790 -0.23421 -0.21596 -0.19491 -0.08041 -0.06171 -0.05945 -0.03788 -0.03728 -0.00250 0.01470 0.01990 0.02686 0.07949 0.08586 0.08758 0.09514 0.09665 0.09972 0.10753 0.10873 0.11362 0.11708 0.12115 0.12216 0.13251 0.13654 0.14107 0.14744 0.15051 0.15251 0.15632 0.16228 0.16307 0.16803 0.17558 0.17763 0.17842 0.18132 0.18586 0.19022 0.19622 0.19862 0.19997 0.20611 0.21299 0.21922 0.22111 0.22639 0.23859 0.23957 0.24518 0.24816 0.25002 0.26205 0.26386 0.27500 0.27875 0.28466 0.29077 0.29262 0.29818 0.30260 0.30612 0.30908 0.31851 0.32533 0.33535 0.34228 0.34753 0.35746 0.36247 0.37101 0.38145 0.39110 0.39989 0.41450 0.45061 0.46817 0.47058 0.49320 0.49841 0.50740 0.51410 0.52020 0.54206 0.55780 0.56339 0.57428 0.58171 0.58657 0.59192 0.60192 0.60637 0.61233 0.61654 0.62138 0.62507 0.62997 0.64037 0.65557 0.66283 0.67793 0.68705 0.69012 0.70454 0.71108 0.72994 0.73289 0.73508 0.75222 0.76200 0.77544 0.78439 0.78700 0.79960 0.80650 0.81381 0.81562 0.81810 0.82176 0.82799 0.82947 0.83550 0.83709 0.85523 0.85961 0.86395 0.87361 0.87735 0.88716 0.89870 0.90348 0.91012 0.91645 0.92563 0.92886 0.93051 0.93599 0.95027 0.95632 0.96215 0.97032 0.98183 0.99068 0.99834 1.01092 1.01759 1.02504 1.02738 1.03208 1.04312 1.05445 1.06090 1.06530 1.07388 1.08530 1.09433 1.09970 1.10759 1.12034 1.12527 1.14256 1.14971 1.15339 1.15672 1.16671 1.18066 1.19211 1.19377 1.20464 1.20856 1.22529 1.23045 1.23312 1.23728 1.24940 1.26378 1.27702 1.29970 1.30694 1.31638 1.33536 1.34329 1.35097 1.37286 1.38110 1.38185 1.38473 1.38803 1.40995 1.41664 1.42934 1.45839 1.47351 1.48271 1.51213 1.51612 1.52506 1.53695 1.55066 1.57653 1.58617 1.62440 1.63052 1.64162 1.65056 1.66441 1.67590 1.69641 1.73174 1.74819 1.75996 1.77085 1.77853 1.78317 1.79824 1.80629 1.80838 1.81798 1.83800 1.84933 1.85225 1.87159 1.88246 1.89876 1.90313 1.90851 1.90885 1.93771 1.94210 1.94659 1.95043 1.95818 1.96828 1.98506 1.98867 1.99046 1.99842 2.00362 2.00762 2.00951 2.03106 2.03725 2.05291 2.06760 2.07433 2.08978 2.09907 2.10409 2.10979 2.12378 2.12885 2.13390 2.14639 2.14903 2.15551 2.16660 2.17399 2.18261 2.19400 2.20746 2.21871 2.23828 2.23985 2.25111 2.26916 2.27931 2.28537 2.29009 2.29576 2.30749 2.31364 2.34223 2.34926 2.35636 2.37251 2.38457 2.39265 2.39716 2.40516 2.41186 2.41657 2.41940 2.44989 2.45504 2.46038 2.46738 2.48712 2.49088 2.50049 2.50770 2.51730 2.53116 2.54735 2.55510 2.56091 2.57613 2.57957 2.58386 2.59546 2.60105 2.60838 2.61429 2.64193 2.64597 2.64955 2.65585 2.66802 2.67728 2.68357 2.69034 2.69782 2.70158 2.70952 2.73227 2.73412 2.74382 2.74713 2.75714 2.77117 2.77744 2.78287 2.78778 2.81661 2.82974 2.84404 2.85724 2.86959 2.87317 2.88357 2.91505 2.92314 2.93452 2.95076 2.96084 2.96894 2.99111 3.01588 3.03567 3.04355 3.05162 3.06717 3.09460 3.09935 3.21929 3.22573 3.28327 3.28489 3.32156 3.33056 3.33311 3.33768 3.34483 3.36154 3.37473 3.38869 3.39745 3.41706 3.46436 3.48352 3.49986 3.51538 3.51800 3.53285 3.53937 3.55169 3.55285 3.57241 3.59739 3.63823 3.91696 3.92001 5.91187 5.91819 5.92837 5.93819 5.94750 5.96059 5.97663 24.88413 -19.12794 -14.32453 -14.31667 -14.31307 -14.29320 -10.18731 -10.18510 -10.17752 -10.17745 -10.16820 -10.16129 -10.15870 -10.15435 -10.15300 -10.15234 -10.15099 -10.14471 -10.14343 -10.14339 -10.14293 -10.14236 -3.35618 -2.15756 -2.15579 -2.10709 -1.03097 -0.95907 -0.95283 -0.92971 -0.90786 -0.79701 -0.79568 -0.78099 -0.77530 -0.74041 -0.70249 -0.69400 -0.65914 -0.63449 -0.63061 -0.62324 -0.60944 -0.59123 -0.56379 -0.54302 -0.52369 -0.51506 -0.49146 -0.49085 -0.47952 -0.47782 -0.46370 -0.46038 -0.45529 -0.44326 -0.43770 -0.43501 -0.42761 -0.41744 -0.41292 -0.41245 -0.40521 -0.40085 -0.40052 -0.38646 -0.38410 -0.37426 -0.36705 -0.36044 -0.35581 -0.34941 -0.34703 -0.34082 -0.33458 -0.32254 -0.30392 -0.29751 -0.29460 -0.28882 -0.26039 -0.25913 -0.24860 -0.19722 -0.19087 -0.06877 -0.06217 -0.04043 -0.03724 -0.03458 -0.01952 -0.01268 0.00437 0.01664 0.02044 0.02886 0.07973 0.08666 0.09311 0.09537 0.09716 0.10070 0.10811 0.11009 0.11386 0.11961 0.12332 0.12870 0.13533 0.13811 0.14233 0.14805 0.15093 0.15369 0.15678 0.16351 0.16352 0.16837 0.17650 0.17786 0.17902 0.18198 0.18667 0.19098 0.19646 0.19991 0.20027 0.20666 0.21450 0.22001 0.22361 0.22681 0.23981 0.24093 0.24585 0.24937 0.25458 0.26415 0.26461 0.27594 0.28060 0.28514 0.29226 0.29358 0.29959 0.30388 0.30647 0.31136 0.31921 0.32622 0.33596 0.34365 0.35023 0.35880 0.36551 0.37142 0.38234 0.39190 0.40279 0.41894 0.45323 0.47144 0.47926 0.49488 0.49954 0.50798 0.51500 0.52073 0.54427 0.55919 0.56448 0.57658 0.58286 0.58692 0.59277 0.60437 0.60660 0.61277 0.61658 0.62170 0.62537 0.63265 0.64095 0.65676 0.66460 0.67975 0.68770 0.69471 0.70493 0.71348 0.73082 0.73554 0.73634 0.75592 0.76311 0.77937 0.78604 0.79046 0.80054 0.80773 0.81504 0.81582 0.81884 0.82371 0.83022 0.83189 0.83619 0.83984 0.85788 0.85995 0.86868 0.87550 0.87806 0.88756 0.90003 0.90627 0.91203 0.91816 0.92765 0.92990 0.93308 0.94004 0.95418 0.95980 0.96406 0.97218 0.98286 0.99345 0.99999 1.01317 1.01851 1.02605 1.02846 1.03317 1.04396 1.05528 1.06236 1.06610 1.07591 1.08769 1.09502 1.10495 1.10777 1.12236 1.12762 1.14327 1.15199 1.15392 1.15881 1.16832 1.18082 1.19294 1.19446 1.20602 1.21009 1.22705 1.23204 1.23378 1.23773 1.25042 1.26481 1.27824 1.30083 1.30865 1.31804 1.33645 1.34355 1.35151 1.37312 1.38124 1.38207 1.38492 1.38815 1.41029 1.41686 1.43083 1.45844 1.47360 1.48281 1.51255 1.51649 1.52538 1.53715 1.55198 1.57692 1.58832 1.62626 1.63256 1.64297 1.65255 1.66792 1.67715 1.69782 1.73287 1.74829 1.76153 1.77080 1.77908 1.78371 1.79937 1.80678 1.80852 1.81839 1.83838 1.85083 1.85292 1.87200 1.88246 1.89927 1.90335 1.90845 1.90872 1.93790 1.94234 1.94682 1.95126 1.95865 1.96872 1.98543 1.98893 1.99095 1.99900 2.00393 2.00834 2.01030 2.03179 2.03740 2.05329 2.06844 2.07467 2.09030 2.09938 2.10565 2.11036 2.12419 2.12898 2.13411 2.14666 2.14917 2.15594 2.16682 2.17445 2.18288 2.19494 2.20785 2.21905 2.23851 2.24010 2.25154 2.26955 2.27956 2.28546 2.28994 2.29595 2.30764 2.31380 2.34254 2.34964 2.35652 2.37245 2.38525 2.39297 2.39717 2.40526 2.41204 2.41666 2.41988 2.44991 2.45511 2.46082 2.46969 2.48771 2.49100 2.50071 2.50804 2.51756 2.53168 2.54752 2.55602 2.56086 2.57622 2.57977 2.58405 2.59575 2.60136 2.60865 2.61511 2.64206 2.64598 2.64966 2.65614 2.66825 2.67775 2.68393 2.69045 2.69812 2.70191 2.70989 2.73260 2.73438 2.74414 2.74780 2.75733 2.77168 2.77780 2.78357 2.78797 2.81671 2.82969 2.84431 2.85724 2.86959 2.87368 2.88375 2.91537 2.92335 2.93473 2.95112 2.96108 2.96952 2.99109 3.01604 3.03562 3.04400 3.05161 3.06719 3.09445 3.09956 3.21909 3.22558 3.28321 3.28497 3.32190 3.33058 3.33324 3.33773 3.34495 3.36149 3.37474 3.38857 3.39742 3.41709 3.46435 3.48396 3.50015 3.51546 3.51806 3.53283 3.53945 3.55179 3.55305 3.57237 3.59743 3.63820 3.91684 3.92007 6.02017 6.03006 6.03241 6.03557 6.06011 6.06756 6.09358 24.93794 3-A. Mulliken atomic charges: 1 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 Fe N C C C C H C H H H N C C C H C C H H H N N C H H C H H C H H C H H C H H H C H H H O H H 0.055208 -0.327382 0.236224 0.059268 -0.138102 -0.141506 0.193322 -0.120138 0.181672 0.181565 0.183947 -0.310552 0.058433 0.253512 -0.145166 0.199355 -0.140416 -0.120213 0.183185 0.184992 0.184969 -0.363694 -0.256959 -0.126637 0.211126 0.203910 -0.119383 0.198476 0.179266 -0.107189 0.198196 0.199460 -0.100237 0.169056 0.176295 -0.231614 0.178246 0.192008 0.190127 -0.243410 0.159807 0.164123 0.167616 -0.671064 0.460930 0.459371 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 12 13 14 15 17 18 22 23 24 27 30 33 36 40 44 Fe N C C C C C N C C C C C N N C C C C C C O 0.055208 -0.327382 0.236224 0.252590 0.043570 0.040059 0.063809 -0.310552 0.257788 0.253512 0.038018 0.044575 0.064756 -0.363694 -0.256959 0.288399 0.258359 0.290468 0.245114 0.328767 0.248135 0.249238 2.00000 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 Fe N C C C C H C H H H N C C C H C C H H H N N C H H C H H C H H C H H C H H H C H H H O H H 2.100285 -0.037801 -0.001400 -0.002598 -0.000637 0.001616 -0.001035 -0.002830 -0.000166 -0.000102 0.000137 -0.023998 0.006858 0.005866 -0.005979 -0.000661 -0.005246 0.008496 0.000004 -0.000112 -0.000344 0.010728 -0.044749 -0.000612 0.000269 -0.002414 -0.001938 0.000107 0.001504 0.001431 -0.000077 -0.003205 -0.001931 0.000241 0.001578 -0.000009 -0.000228 0.002806 -0.000165 -0.002263 0.000873 0.000945 0.004632 -0.006860 -0.000178 -0.000837 2.00000 1.1449 -2.4824 -0.2322 2.7435 -59.5878 -96.5189 -107.0785 -0.4475 -5.5018 7.1090 28.1406 -8.7905 -19.3501 -0.4475 -5.5018 7.1090 -27.7479 -29.2829 -15.0199 14.1460 -45.7057 8.8228 0.7255 -11.6796 -19.1233 -37.4858 -3731.0284 -1372.4420 -1252.1386 42.9258 14.9966 -14.6170 50.9904 -61.0896 56.3742 -1019.6418 -1057.7605 -393.1193 17.0928 46.8013 -15.3566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DALTON-N04 CRAIGMI 2019-06-11T00:00:00.000+01:00 0 tpssh-Fe-21-VAC-triplet-freq 2 3 Version=EM64L-G09RevA.02 State=3-A HF=-1041.7721768 S2=2.090744 S2-1=0. S2A=2.000661 RMSD=2.250e-09 Dipole=0.4504438,-0.976634,-0.0913489 Quadrupole=20.9218492,-6.5355102,-14.386339,-0.3326862,-4.0904752,5.2853412 PG=C01[X(C16H24Fe1N4O1)] 0 -0.125245 -0.410821 -0.313828 0 1.836961 -0.732886 0.020904 0 2.751906 0.149202 -0.44007 0 2.246775 -1.809459 0.727367 0 4.11326 -0.01739 -0.180398 0 3.586912 -2.039704 1.01646 0 1.466023 -2.48627 1.059034 0 4.536636 -1.122765 0.557252 0 4.821529 0.71262 -0.55717 0 3.872366 -2.914529 1.589057 0 5.590714 -1.267033 0.770481 0 -2.134211 -0.444684 -0.324461 0 -2.898984 -1.263808 -1.080195 0 -2.72573 0.304135 0.639275 0 -4.273806 -1.368264 -0.900429 0 -2.385876 -1.839391 -1.84068 0 -4.095793 0.240227 0.881067 0 -4.882469 -0.607838 0.100072 0 -4.846502 -2.038764 -1.530568 0 -4.530066 0.846255 1.668319 0 -5.951445 -0.675881 0.272507 0 0.819598 1.600828 -0.97824 0 -0.422389 0.646732 1.403652 0 -1.79547 1.236431 1.355626 0 -1.754514 2.172697 0.79187 0 -2.147026 1.469618 2.366169 0 2.219193 1.260471 -1.307709 0 2.238179 0.904443 -2.344543 0 2.876583 2.138491 -1.251574 0 0.613041 1.720013 1.508574 0 1.555262 1.227684 1.757576 0 0.358809 2.401354 2.330352 0 0.723735 2.501579 0.202068 0 -0.159024 3.130186 0.065421 0 1.590601 3.173189 0.258058 0 -0.332055 -0.256311 2.586354 0 0.65745 -0.713872 2.619652 0 -0.497828 0.316036 3.506489 0 -1.092586 -1.035725 2.502334 0 0.169499 2.217454 -2.156325 0 0.20224 1.51393 -2.99173 0 -0.873883 2.434705 -1.918642 0 0.668969 3.150251 -2.455129 0 0.043573 -1.536663 -2.025217 0 -0.146999 -2.474632 -1.849159 0 0.955206 -1.524458 -2.363781