Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 96 C1[X(C15H9CrN5O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 366.18769999999995 0 5 AuxInfo=1/0/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;/rA:34CrO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423606/Gau-86177.inp" -scrdir="/localscratch/423606/" chk=Cr_32a_35_VAC_HS-b_3e-1gas.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/Cr_32a_35_VAC/Cr_32a_35_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 52 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 51.9405097 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 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 2 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 (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= 10011 NPrTT= 57090 LenC2= 8337 LenP2D= 27828. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 446 RedAO= T EigKep= 1.62D-04 NBF= 446 NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446 (5D, 7F) 14 15 16 29 30 31 32 33 34 6-31g(d,p) 3 5 6 7 8 9 10 17 18 20 21 23 24 25 28 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 19 22 26 27 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 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 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 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 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 337 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 34 34 34 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 0 366.18769999999995 AuxInfo=1/0/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;/rA:34CrO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151513 0.000000 2.931688 1.250147 0.000000 2.105518 2.261469 1.297189 0.000000 2.920866 2.398086 1.509428 2.362234 0.000000 4.244421 2.975533 2.595501 3.683881 1.393850 0.000000 4.764852 4.362911 3.837429 4.749980 2.398495 1.399515 0.000000 4.243569 5.094207 4.264055 4.848243 2.764356 2.426118 1.399517 0.000000 2.919588 4.722325 3.654741 3.898273 2.348526 2.763924 2.398180 1.393745 0.000000 2.925260 5.897178 4.714715 4.579145 3.652913 4.262987 3.837637 2.596482 1.509069 0.000000 2.093287 5.820671 4.574742 4.086217 3.892184 4.843533 4.747611 3.683365 2.360601 1.297521 0.000000 4.143695 7.045823 5.897985 5.824946 4.722195 5.095818 4.366393 2.979355 2.398768 1.249802 2.261587 0.000000 2.020837 3.527787 2.375765 2.563408 1.343610 2.378624 2.744072 2.378761 1.343518 2.373350 2.557432 3.526324 0.000000 5.071389 2.752177 2.853971 4.108243 2.153060 1.083756 2.172151 3.417343 3.847336 5.343960 5.877556 6.173049 3.356022 0.000000 5.849502 5.078607 4.740068 5.747695 3.386128 2.156194 1.084663 2.156210 3.385877 4.740844 5.746059 5.083272 3.828735 2.506777 0.000000 5.070083 6.171165 5.344986 5.882602 3.847675 3.417230 2.172035 1.083662 2.153121 2.856352 4.110025 2.758306 3.356135 4.329312 2.506689 0.000000 4.397748 7.256034 6.385986 5.164106 6.968379 8.309697 8.923299 8.351978 7.017545 6.491140 5.279108 7.390122 6.270359 8.975333 9.985766 9.045109 0.000000 3.061563 6.085705 5.129263 3.949415 5.608260 6.940754 7.534515 6.978809 5.654191 5.227444 4.061815 6.205598 4.887866 7.638517 8.597758 7.700151 1.388923 0.000000 2.195564 5.600920 4.562342 3.345123 4.987880 6.356554 6.941006 6.364385 4.997635 4.580269 3.364979 5.620164 4.201825 7.093214 8.024706 7.105723 2.387281 1.347735 0.000000 3.169173 6.417381 5.444665 4.204048 5.940135 7.309055 7.897265 7.298339 5.927244 5.412096 4.163996 6.374053 5.167543 8.025637 8.978578 8.008194 2.697937 2.308542 1.351759 0.000000 3.304550 6.377951 5.418802 4.320489 5.811029 7.106757 7.649229 7.063455 5.759228 5.301219 4.185051 6.227968 5.060172 7.820823 8.698574 7.750460 4.188582 3.655747 2.417515 1.490940 0.000000 2.519522 5.469365 4.464026 3.553988 4.684663 5.912617 6.420373 5.881295 4.645685 4.375653 3.448130 5.362036 3.955132 6.643740 7.448425 6.593883 4.905460 4.022888 2.675706 2.400908 1.343792 0.000000 3.517227 5.878588 4.979883 4.327965 5.063546 6.107403 6.531940 6.042494 4.986631 4.815277 4.152370 5.671886 4.444490 6.793571 7.474454 6.689113 6.225597 5.365376 4.018239 3.635990 2.293012 1.343217 0.000000 4.817042 7.081625 6.269240 5.575631 6.429613 7.439663 7.845598 7.342121 6.319162 6.033282 5.334539 6.770419 5.833341 8.083227 8.750728 7.922393 6.871870 6.232177 4.908308 4.175518 2.685008 2.386747 1.391274 0.000000 5.221163 7.775822 6.948537 6.048407 7.266054 8.403654 8.867868 8.305522 7.155202 6.707579 5.798629 7.453850 6.603346 9.061214 9.830047 8.898226 6.283159 5.912481 4.694436 3.649453 2.277575 2.721602 2.369963 1.393287 0.000000 4.628070 7.489517 6.607835 5.539758 7.027491 8.283410 8.806292 8.208964 6.941847 6.417919 5.335265 7.238281 6.304733 8.969340 9.830462 8.846311 4.984459 4.739278 3.627262 2.433420 1.339605 2.389472 2.743945 2.401052 1.343947 0.000000 4.446130 7.515176 6.618664 5.340300 7.210705 8.591253 9.201408 8.589961 7.209174 6.611388 5.330355 7.503050 6.461885 9.279707 10.284888 9.277559 2.399967 2.741464 2.383549 1.336945 2.434021 3.612306 4.723471 4.977019 4.115248 2.772390 0.000000 4.913533 7.867238 7.004705 5.721321 7.635513 9.014686 9.639508 9.037229 7.661460 7.058389 5.778681 7.935149 6.909875 9.685860 10.720591 9.723277 1.392697 2.367374 2.718721 2.284024 3.654881 4.684262 5.899840 6.277396 5.457702 4.115272 1.343574 0.000000 5.214908 7.835318 7.027626 5.865465 7.617915 8.915361 9.524701 8.974231 7.685094 7.171681 6.018835 8.023448 6.965818 9.549883 10.562176 9.647804 1.082731 2.160928 3.370175 3.780660 5.271304 5.959271 7.287866 7.954369 7.352527 6.043304 3.381685 2.169399 0.000000 3.007523 5.741867 4.800188 3.775179 5.185094 6.439556 7.006805 6.495767 5.253141 4.945493 3.938793 5.919213 4.519986 7.124636 8.036453 7.215139 2.170231 1.084845 2.071940 3.276919 4.489301 4.597792 5.909114 6.925070 6.766129 5.669891 3.825082 3.375362 2.530859 0.000000 3.544532 5.453871 4.589070 4.211921 4.468777 5.349647 5.707416 5.293924 4.402921 4.453230 4.071915 5.285885 3.948043 6.022922 6.590408 5.934313 6.919140 5.909216 4.592559 4.470927 3.264383 2.070140 1.085441 2.170101 3.376762 3.828387 5.654407 6.754231 7.948664 6.288769 0.000000 5.680931 7.623464 6.888532 6.342240 6.966915 7.839580 8.181699 7.724937 6.840715 6.623450 6.081370 7.266745 6.446602 8.437253 9.006225 8.246305 7.954754 7.294646 5.962105 5.258638 3.768136 3.370443 2.165455 1.083137 2.168149 3.381668 6.036827 7.347387 9.037178 7.954708 2.532632 0.000000 6.299740 8.768224 7.987076 7.088882 8.328545 9.444782 9.897844 9.330298 8.201864 7.713379 6.812061 8.395054 7.679600 10.081808 10.840658 9.889685 7.023819 6.801621 5.647265 4.499425 3.250330 3.806329 3.371843 2.164002 1.085379 2.067740 4.722074 6.051928 8.067353 7.709229 4.307182 2.523735 0.000000 5.998307 8.846529 8.031961 6.744126 8.707325 10.088192 10.722939 10.113739 8.736174 8.091738 6.806507 8.923924 7.994732 10.742069 11.803461 10.784856 2.163881 3.369309 3.803131 3.253434 4.499775 5.633971 6.785668 7.013475 6.045848 4.714445 2.066842 1.085164 2.527051 4.306676 7.694538 8.057590 6.488487 0.000000 C15H9CrN5O4(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 0 366.18769999999995 AuxInfo=1/0/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;/rA:34CrO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164786 0.1449094 0.1386666 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= 463 464 464 464 464 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1238.15009547754 -1238.11909695711 0.030998520430 -1238.17033794929 -0.051240992186 -1238.17236331519 -0.002025365898 -1238.17354498386 -0.001181668670 -1238.17361067574 -0.000065691881 -1238.17363129523 -0.000020619491 -1238.17363278979 -0.000001494555 -1238.17363359280 -0.000000803010 -1238.17363382921 -0.000000236410 -1238.17363392127 -0.000000092056 -1238.17363393881 -0.000000017543 -1238.17363394375 -0.000000004938 -1238.17363394456 -0.000000000817 -1238.17363394505 -0.000000000487 -1238.17363394517 -0.000000000124 -1238.17363394529 -0.000000000113 -1238.17363394529 -0.000000000005 -1238.17363395 18 6.0294 1.188327267701e+03 -7.344592079884e+03 2.685917733087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=9991031614. IVT= 705322 IEndB= 705322 NGot= 13421772800 MDV= 3484666037 LenX= 3484666037 LenY= 3484439937 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= 99681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0294 alpha 84 85 86 87 88 89 90 91 92 93 94 95 96 97 O O O O O O O O O V V V V V -0.273431 -0.259574 -0.251547 -0.228562 -0.226076 -0.217741 -0.214764 -0.207338 -0.197716 -0.123754 -0.105051 -0.090834 -0.080829 -0.070663 2.589776 2.343374 2.361743 2.472031 4.605475 2.740171 3.822368 4.364480 4.528483 1.712575 1.684835 1.710388 1.895909 1.592747 beta 84 85 86 87 88 89 90 91 92 93 94 95 96 97 O O O O O V V V V V V V V V -0.260646 -0.247561 -0.246491 -0.226904 -0.217634 -0.126291 -0.106396 -0.090752 -0.088834 -0.070818 -0.040353 -0.031054 -0.006943 -0.001506 2.376938 2.258319 2.223804 2.401674 2.408138 1.621893 1.610709 1.703569 1.804951 1.603226 1.651662 2.407111 4.278448 3.553951 1.188327267701D+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 Cr O C O C C C C C C O O N H H H C C N C C N C C C N N C H H H H H H 53 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 -0.00001 0.00217 0.00153 -0.00645 0.00602 -0.00487 0.00533 -0.00487 0.00602 0.00175 -0.00659 0.00225 -0.06976 0.00015 -0.00061 0.00016 -0.00084 0.01007 -0.02986 0.00486 -0.00113 0.04322 0.00124 0.00112 0.00086 0.00002 -0.00209 0.00364 0.00008 -0.00011 0.00030 0.00010 -0.00009 -0.00041 0.00062 -0.32905 0.43034 0.97770 1.69314 -1.36861 1.49898 -1.36983 1.69066 0.49131 0.99899 -0.34061 -5.63467 0.16638 -0.68621 0.17371 -0.23708 2.83155 -2.41175 1.36465 -0.31733 3.49081 0.34915 0.31379 0.24128 0.00198 -0.16896 1.02221 0.09443 -0.12215 0.33798 0.11415 -0.09654 -0.45617 0.00022 -0.11741 0.15356 0.34887 0.60416 -0.48835 0.53487 -0.48879 0.60327 0.17531 0.35646 -0.12154 -2.01059 0.05937 -0.24486 0.06198 -0.08460 1.01037 -0.86057 0.48694 -0.11323 1.24561 0.12458 0.11197 0.08609 0.00071 -0.06029 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-N122 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_32a_35_VAC/Cr_32a_35_VAC.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1238.1736339 S2=6.029386 S2-1=0. S2A=6.000202 RMSD=8.245e-09 Dipole=-1.7484835,0.3726973,-0.101812 Quadrupole=16.5743288,21.3901937,-37.9645225,7.9925955,-1.2144719,-19.0750835 PG=C01 [X(C15H9Cr1N5O4)] 0 0.251134 -0.494988 0.132073 0 2.472434 -1.245939 -3.293851 0 2.00665 -0.96234 -2.168914 0 0.768547 -1.113894 -1.812778 0 2.902459 -0.403787 -1.090064 0 4.272186 -0.163978 -1.18576 0 4.938233 0.339857 -0.06274 0 4.23353 0.586974 1.120888 0 2.864904 0.324438 1.14239 0 1.92757 0.503631 2.3114 0 0.698607 0.166824 2.066918 0 2.351438 0.939168 3.403484 0 2.241044 -0.152004 0.052049 0 4.797828 -0.369795 -2.110891 0 6.004138 0.535411 -0.108555 0 4.728846 0.970362 2.005195 0 -3.277947 -3.045512 0.749005 0 -2.00427 -2.504075 0.631963 0 -1.81753 -1.209536 0.306869 0 -2.917563 -0.452354 0.097452 0 -2.681941 0.974755 -0.264133 0 -1.395244 1.332933 -0.412109 0 -1.148354 2.613432 -0.733978 0 -2.178437 3.532143 -0.908742 0 -3.476409 3.057148 -0.732968 0 -3.742558 1.779804 -0.410864 0 -4.176893 -0.891563 0.190218 0 -4.347011 -2.184109 0.515144 0 -3.427423 -4.085737 1.009572 0 -1.108771 -3.093978 0.79623 0 -0.105699 2.892141 -0.849627 0 -1.980368 4.565107 -1.167469 0 -4.334165 3.71183 -0.849984 0 -5.373179 -2.52969 0.586796