Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 114 C1[X(C17H14CrN3O5)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 378.19509999999985 0 4 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;22,21,23,20,24,19;33,32,34,31,35,30;1;17/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CrO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;s1;s30;s31;s32;s33;s30s34;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418296/Gau-76257.inp" -scrdir="/localscratch/418296/" chk=Cr_3a1_30_OH_HSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Cr_3a1_30_OH/Cr_3a1_30_OH.com auto gene 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 52 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 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 15.9949146 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 0 0 0 2 1 1 1 0 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 (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= 12720 NPrTT= 69513 LenC2= 10920 LenP2D= 35090. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 481 RedAO= T EigKep= 9.16D-05 NBF= 481 NBsUse= 481 1.00D-06 EigRej= -1.00D+00 NBFU= 481 (5D, 7F) 14 15 16 18 25 26 27 28 29 36 37 38 39 40 6-31g(d,p) 3 5 6 7 8 9 10 20 21 22 23 24 31 32 33 34 35 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 11 12 17 6-31+g(d) 13 19 30 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 8 No pseudopotential on this center. 18 1 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 6 No pseudopotential on this center. 23 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 372 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 40 40 40 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 0 378.19509999999985 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;22,21,23,20,24,19;33,32,34,31,35,30;1;17/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CrO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;s1;s30;s31;s32;s33;s30s34;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.083034 0.000000 2.880150 1.242836 0.000000 2.026216 2.258130 1.306647 0.000000 2.902240 2.404526 1.509715 2.363070 0.000000 4.226164 3.019377 2.611660 3.694743 1.394115 0.000000 4.741459 4.403038 3.844333 4.741039 2.395551 1.400770 0.000000 4.226693 5.119249 4.264156 4.823783 2.768256 2.433496 1.400706 0.000000 2.903117 4.721162 3.640794 3.857132 2.350542 2.768276 2.395433 1.393953 0.000000 2.883332 5.860390 4.670523 4.493169 3.641002 4.263785 3.843175 2.610126 1.509076 0.000000 2.029665 5.733276 4.493435 3.961513 3.857469 4.823385 4.739594 3.692729 2.361731 1.306471 0.000000 4.086471 7.023392 5.860164 5.732642 4.721246 5.118791 4.401918 3.018202 2.404474 1.242958 2.258203 0.000000 2.014050 3.512315 2.357685 2.533121 1.338323 2.369793 2.727445 2.369620 1.338209 2.358014 2.533355 3.512583 0.000000 5.056361 2.824713 2.886823 4.141654 2.156495 1.083635 2.173464 3.423304 3.851660 5.344361 5.854586 6.197084 3.350118 0.000000 5.826009 5.130934 4.751929 5.744501 3.382801 2.155046 1.084556 2.154766 3.382518 4.750295 5.742612 5.129156 3.812001 2.504992 0.000000 5.057005 6.197637 5.344682 5.854730 3.851650 3.423415 2.173559 1.083652 2.156162 2.884485 4.138768 2.822544 3.349816 4.333315 2.504810 0.000000 1.910684 5.339362 4.305301 3.086457 4.720640 6.086705 6.651503 6.074354 4.705501 4.274415 3.052870 5.300728 3.924143 6.841580 7.736040 6.821822 0.000000 2.441023 5.616802 4.650994 3.449792 5.133453 6.492509 7.083361 6.527155 5.173990 4.734106 3.501033 5.737806 4.388903 7.216075 8.160895 7.271568 0.970966 0.000000 2.110871 4.427484 3.451529 2.865769 3.528949 4.675083 5.198795 4.791082 3.669687 3.710532 3.002543 4.785411 2.930796 5.397783 6.204326 5.576558 2.879226 2.612307 0.000000 2.981488 4.310803 3.620568 2.975131 4.162311 5.312971 6.075956 5.896670 4.856538 5.035178 4.274379 6.133942 3.918091 5.829216 7.044702 6.755680 3.262881 2.753997 1.352859 0.000000 4.321889 5.179590 4.692484 4.244932 5.183977 6.156457 6.877566 6.760381 5.858174 6.042136 5.370254 7.040897 5.041710 6.574357 7.754831 7.558205 4.510728 3.841857 2.402698 1.390546 0.000000 4.898891 6.028813 5.465347 5.170953 5.609026 6.404064 6.884167 6.656811 5.876982 5.967371 5.461282 6.793466 5.341633 6.892701 7.682807 7.307854 5.272667 4.614273 2.790350 2.400853 1.396286 0.000000 4.392115 6.107791 5.341586 5.095223 5.131663 5.860998 6.091033 5.658672 4.897303 4.850341 4.487239 5.552018 4.630573 6.514236 6.889214 6.188730 5.021607 4.511049 2.400395 2.741655 2.402941 1.395847 0.000000 3.079334 5.362281 4.408524 4.068210 4.102065 4.982513 5.203713 4.642396 3.687482 3.576430 3.137025 4.413415 3.393726 5.767176 6.115591 5.238435 3.917521 3.602891 1.350552 2.325873 2.744224 2.402591 1.391389 0.000000 2.936158 3.894789 3.307201 2.454828 4.194214 5.439991 6.366796 6.284759 5.207340 5.452135 4.610004 6.623938 4.089233 5.870633 7.358065 7.218508 2.964075 2.554603 2.072896 1.083498 2.164420 3.396736 3.824268 3.286350 0.000000 5.113622 5.465172 5.182383 4.731453 5.891959 6.853827 7.697064 7.694913 6.814436 7.058069 6.344526 8.089381 5.898909 7.145211 8.549968 8.535722 5.109599 4.395292 3.370440 2.142727 1.083917 2.170015 3.399386 3.827322 2.490887 0.000000 5.983557 6.858893 6.406521 6.175898 6.560401 7.255251 7.712700 7.536555 6.850005 6.949801 6.490152 7.706401 6.362398 7.669894 8.436707 8.139900 6.293172 5.579926 3.875321 3.391214 2.160949 1.084974 2.160589 3.392692 4.308304 2.516204 0.000000 5.220470 6.978975 6.210442 6.055370 5.809413 6.371527 6.396301 5.883898 5.278520 5.146282 4.960823 5.633626 5.258588 7.045830 7.093595 6.246619 5.904777 5.419396 3.367712 3.824719 3.399097 2.169067 1.083863 2.142755 4.906667 4.319716 2.515004 0.000000 3.121654 5.781958 4.725727 4.454007 4.103429 4.867818 4.814116 4.011317 3.071622 2.725476 2.508373 3.410094 3.162482 5.776254 5.705082 4.453272 4.145790 4.017648 2.076065 3.289780 3.826122 3.394177 2.159613 1.082508 4.144055 4.908672 4.304090 2.482757 0.000000 2.117450 4.778350 3.708263 2.990274 3.687352 4.818703 5.233750 4.709780 3.555743 3.468771 2.872980 4.442865 2.946566 5.602662 6.242296 5.434348 2.782522 3.713828 4.227955 4.983298 6.362151 7.014072 6.471908 5.117938 4.664793 7.054451 8.098225 7.232165 4.928739 0.000000 2.972273 6.123118 5.033702 4.235545 4.911397 5.982596 6.194610 5.443054 4.269404 3.720608 3.024689 4.424991 3.979842 6.833318 7.174079 5.975387 3.050938 3.990971 4.968875 5.803008 7.146896 7.711715 7.074936 5.715846 5.548848 7.871472 8.786657 7.754203 5.394125 1.351465 0.000000 4.316348 7.040902 6.051116 5.339050 5.926307 6.868304 7.021845 6.305973 5.296901 4.785866 4.281962 5.291502 5.108124 7.661149 7.916471 6.744204 4.300834 5.243668 6.349425 7.147727 8.504568 9.099564 8.458070 7.092908 6.817523 9.193088 10.175177 9.116139 6.723662 2.401342 1.390748 0.000000 4.902558 6.807090 5.985460 5.453866 5.930500 6.740191 6.985092 6.496430 5.671571 5.500013 5.176298 6.064571 5.382134 7.393946 7.797978 6.993190 5.123677 6.092475 7.010685 7.721566 9.108705 9.795680 9.220416 7.848184 7.281316 9.736988 10.879418 9.924708 7.529236 2.788769 2.400702 1.396248 0.000000 4.405460 5.573160 4.870824 4.507131 4.916598 5.685383 6.110091 5.865011 5.126194 5.315898 5.073780 6.068426 4.631331 6.224196 6.912594 6.512849 4.949236 5.896694 6.478995 7.095853 8.478121 9.230819 8.743412 7.400890 6.599175 9.059188 10.306236 9.502175 7.183380 2.399669 2.741860 2.403370 1.395985 0.000000 3.096077 4.424690 3.586826 3.164059 3.678887 4.629569 5.177152 4.944555 4.064029 4.362660 4.039915 5.304061 3.369243 5.234349 6.089467 5.723272 3.886484 4.791360 5.127682 5.740225 7.115520 7.860510 7.402569 6.081695 5.286210 7.718712 8.932489 8.190106 5.939995 1.349790 2.325177 2.743987 2.402287 1.391604 0.000000 2.913773 6.601155 5.441213 4.550576 5.269366 6.385266 6.514842 5.612590 4.342274 3.472816 2.553927 4.091674 4.169255 7.305409 7.519420 6.070592 2.686507 3.511217 4.638192 5.536470 6.804738 7.260324 6.567176 5.249701 5.417116 7.575838 8.310132 7.189519 4.888662 2.070765 1.083108 2.165107 3.396780 3.824024 3.284623 0.000000 5.103262 8.086694 7.066497 6.302365 6.897540 7.829444 7.882865 7.050882 6.040316 5.315248 4.787649 5.634730 5.983363 8.663036 8.760490 7.375627 4.861922 5.744790 7.035916 7.865994 9.186675 9.721465 9.032610 7.689709 7.582459 9.891329 10.780628 9.633372 7.260557 3.369452 2.143449 1.083976 2.169799 3.399656 3.827162 2.492970 0.000000 5.987099 7.725199 6.972304 6.483860 6.910945 7.633110 7.829979 7.361151 6.630189 6.444958 6.181422 6.899799 6.407645 8.241335 8.572924 7.786779 6.136930 7.099510 8.094524 8.795640 10.183629 10.878971 10.295624 8.920206 8.329758 10.795408 11.962516 10.985230 8.572963 3.873790 3.391176 2.160903 1.085022 2.160514 3.392455 4.308745 2.515780 0.000000 5.238487 5.667325 5.173688 4.999644 5.282419 5.883725 6.374329 6.330992 5.770351 6.155050 6.020161 6.901114 5.240266 6.260569 7.071396 6.993055 5.866477 6.787853 7.245287 7.781102 9.142634 9.941563 9.508751 8.195151 7.226719 9.666612 11.002287 10.282465 8.013410 3.367364 3.824958 3.399455 2.169225 1.083890 2.143485 4.906438 4.319795 2.514830 0.000000 3.148703 3.428254 2.734930 2.580663 3.003018 3.914594 4.688205 4.735257 3.991765 4.629108 4.405192 5.666698 3.082328 4.373446 5.574620 5.635309 4.195640 4.992693 4.950322 5.431021 6.758202 7.552546 7.195879 5.951345 4.937873 7.301622 8.595791 8.018722 5.923799 2.077093 3.290004 3.826392 3.393819 2.159137 1.082960 4.143141 4.909048 4.303561 2.482368 0.000000 C17H14CrN3O5(4) 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 0 378.19509999999985 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;22,21,23,20,24,19;33,32,34,31,35,30;1;17/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CrO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;s1;s30;s31;s32;s33;s30s34;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741076 0.1710559 0.1618504 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= 503 503 503 507 507 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1283.09891338378 -1283.10658275635 -0.007669372564 -1283.10654918807 0.000033568276 -1283.09402507443 0.012524113642 -1283.11382818007 -0.019803105635 -1283.11450590678 -0.000677726713 -1283.11452168901 -0.000015782235 -1283.11452451064 -0.000002821628 -1283.11452485027 -0.000000339625 -1283.11452486683 -0.000000016569 -1283.11452487543 -0.000000008598 -1283.11452487590 -0.000000000465 -1283.11452487602 -0.000000000126 -1283.11452487606 -0.000000000035 -1283.11452487608 -0.000000000026 -1283.11452488 15 3.7683 1.232514642762e+03 -8.146482674907e+03 3.050778404895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6786819220. IVT= 813531 IEndB= 813531 NGot= 13421772800 MDV= 6702062189 LenX= 6702062189 LenY= 6701800557 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= 115921 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.7683 alpha 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O O O O V V V V V -0.259373 -0.256790 -0.254861 -0.253161 -0.244759 -0.221310 -0.220417 -0.183685 -0.097623 -0.093986 -0.092736 -0.073589 -0.071549 2.219686 1.300695 1.865026 1.756734 2.388387 4.796533 4.834855 4.586344 1.927903 2.072052 5.062202 1.666739 1.692442 beta 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V V V V -0.256019 -0.254499 -0.251860 -0.247299 -0.241298 -0.118758 -0.103212 -0.089362 -0.084032 -0.072131 -0.066619 -0.058200 -0.050628 1.216677 1.588419 2.028584 2.251285 2.262471 2.847250 3.417526 2.284514 2.416211 5.030706 2.533958 3.221157 3.050637 1.232514642762D+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 Cr O C O C C C C C C O O N H H H O H N C C C C C H H H H H N C C C C C H H H H H 53 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 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 0.00362 0.00084 -0.00301 0.00473 -0.00329 0.00454 -0.00326 0.00471 0.00067 -0.00215 0.00365 -0.04071 0.00016 -0.00058 0.00015 0.01617 0.00450 -0.03827 0.00551 -0.00173 0.00267 -0.00235 0.00424 -0.00050 0.00002 -0.00033 0.00001 -0.00053 -0.03665 0.00573 -0.00171 0.00273 -0.00241 0.00398 -0.00053 0.00004 -0.00034 -0.00000 -0.00053 -0.00053 -0.73064 0.31611 0.60729 1.77094 -1.23213 1.70087 -1.21985 1.76586 0.25050 0.43358 -0.73759 -4.38431 0.23404 -0.86199 0.21750 -3.26694 6.69912 -4.12160 2.06314 -0.64774 1.00046 -0.88018 1.58796 -0.74491 0.03625 -0.49771 0.01440 -0.78778 -3.94771 2.14879 -0.64023 1.02282 -0.90234 1.49322 -0.78888 0.06492 -0.50878 -0.00724 -0.78789 -0.00019 -0.26071 0.11280 0.21669 0.63192 -0.43966 0.60691 -0.43527 0.63010 0.08938 0.15471 -0.26319 -1.56443 0.08351 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0.012448 0.012030 0.005176 0.005062 0.004471 0.007072 -0.038243 -0.043999 -0.001531 -0.056821 0.009520 0.012861 -0.005243 0.012670 0.008780 -0.002980 -0.056329 -0.045483 0.061718 0.005261 0.006315 0.005101 -0.182310 0.039130 -0.027459 -0.004438 -0.007981 0.006370 -0.007949 -0.002035 -0.010888 -0.002804 -0.002227 -0.002837 -0.010527 -0.024474 -0.006803 -0.007309 0.003884 -0.006720 -0.003192 -0.008797 -0.002679 -0.002357 -0.002632 -0.007792 0.028123 -0.008095 0.012274 0.059294 -0.017403 0.000223 -0.016396 0.000433 -0.016096 0.013980 0.058522 -0.007359 -0.004702 -0.001787 -0.003987 -0.001584 0.278675 -0.028956 -0.009215 -0.015025 -0.003245 -0.006542 -0.001808 -0.011006 -0.000540 -0.002275 -0.002811 -0.001691 0.003129 -0.013303 -0.012936 -0.004386 -0.003922 -0.002891 -0.009256 -0.003233 -0.002497 -0.002705 -0.001838 0.000720 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 0.019420 -0.015612 0.003210 -0.008452 0.002386 0.001291 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N249 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_30_OH/Cr_3a1_30_OH.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1283.1145249 S2=3.768254 S2-1=0. 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