Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 138 C1[X(C23H15MnN5O4)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 465.2152489999998 0 6 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;38,39,37,40,35,34,36,41,33,42;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1,11.1,12.1;/rA:48MnO1C3O1C3C3C3C3C3C3O1O1N2HHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/409121/Gau-40090.inp" -scrdir="/localscratch/409121/" chk=Mn_31a_25_VAC_HSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=-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/Mn_31a_25_VAC/Mn_31a_25_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 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 54.9380463 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 18336 NPrTT= 103921 LenC2= 13211 LenP2D= 41459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 588 RedAO= T EigKep= 6.47D-05 NBF= 588 NBsUse= 588 1.00D-06 EigRej= -1.00D+00 NBFU= 588 (5D, 7F) 14 15 16 27 28 29 30 31 32 43 44 45 46 47 48 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 39 40 41 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 42 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 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 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 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 6 No pseudopotential on this center. 26 7 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 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 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 7 No pseudopotential on this center. 43 1 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 1 455 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 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 0 465.2152489999998 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;38,39,37,40,35,34,36,41,33,42;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1,11.1,12.1;/rA:48MnO1C3O1C3C3C3C3C3C3O1O1N2HHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.361852 0.000000 3.129359 1.259777 0.000000 2.304074 2.261815 1.282027 0.000000 3.119754 2.389821 1.516800 2.374157 0.000000 4.453754 2.906328 2.577186 3.676818 1.396624 0.000000 4.982144 4.297053 3.829916 4.770954 2.400078 1.397470 0.000000 4.443517 5.052162 4.268269 4.898044 2.756183 2.418039 1.397673 0.000000 3.105094 4.710528 3.670049 3.967269 2.333579 2.755039 2.399586 1.396731 0.000000 3.093898 5.944965 4.782319 4.724306 3.667477 4.266267 3.830250 2.578691 1.516294 0.000000 2.256119 5.965521 4.720525 4.318904 3.961654 4.894060 4.770827 3.679322 2.374978 1.284654 0.000000 4.321370 7.060384 5.946236 5.968808 4.710758 5.054928 4.303391 2.912971 2.391068 1.258319 2.261148 0.000000 2.224610 3.544187 2.404251 2.629736 1.341071 2.385734 2.758137 2.386405 1.341005 2.400903 2.624418 3.542121 0.000000 5.270189 2.646699 2.815378 4.067289 2.155762 1.083560 2.168981 3.409721 3.838149 5.347703 5.933534 6.129563 3.360694 0.000000 6.067096 4.995267 4.725654 5.758766 3.389337 2.156530 1.085061 2.157141 3.389305 4.727352 5.760063 5.004345 3.843197 2.505869 0.000000 5.254732 6.126461 5.349810 5.938244 3.839312 3.409730 2.169222 1.083571 2.156463 2.819292 4.073061 2.657502 3.361558 4.322559 2.506809 0.000000 2.334123 5.515813 4.489997 3.466917 4.838686 6.137497 6.737021 6.234192 4.956709 4.743554 3.763313 5.813696 4.155684 6.830005 7.785327 6.984779 0.000000 3.190474 6.780873 5.734009 4.633056 6.044386 7.356742 7.862408 7.209950 5.871306 5.349186 4.199490 6.291707 5.218449 8.101069 8.921146 7.861589 1.362301 0.000000 4.528066 7.805943 6.848464 5.753401 7.237093 8.521785 9.042622 8.409623 7.109625 6.566385 5.452805 7.430688 6.475023 9.220593 10.079817 9.034599 2.403411 1.378760 0.000000 5.104575 7.723592 6.907361 5.910847 7.393600 8.608612 9.209288 8.721674 7.520875 7.181871 6.206020 8.075618 6.813523 9.204117 10.201283 9.392421 2.773395 2.388170 1.407327 0.000000 6.523930 8.931053 8.196678 7.228205 8.721655 9.897675 10.500126 10.031346 8.868399 8.512158 7.557859 9.346852 8.185120 10.450287 11.463806 10.675647 4.191302 3.724648 2.501357 1.420726 0.000000 7.263133 9.086928 8.497386 7.650934 9.078456 10.161051 10.815620 10.479012 9.421536 9.230820 8.392029 10.078276 8.700617 10.610675 11.720056 11.149740 4.965127 4.803016 3.735354 2.418873 1.377383 0.000000 6.860853 8.104051 7.630856 6.929300 8.241339 9.231380 9.943779 9.753381 8.803251 8.824028 8.117729 9.720262 8.028800 9.589244 10.796354 10.472231 4.723179 4.959487 4.216203 2.811708 2.436980 1.423327 0.000000 5.588175 6.788194 6.270729 5.591946 6.867076 7.874965 8.611597 8.446627 7.494796 7.602609 6.933955 8.556518 6.676924 8.250453 9.483827 9.205874 3.589849 4.112265 3.724441 2.471345 2.837264 2.434972 1.376254 0.000000 4.510068 6.530048 5.800120 4.934379 6.329818 7.480142 8.159847 7.828296 6.724401 6.647225 5.827425 7.620959 5.925253 7.996059 9.116908 8.571088 2.308288 2.690883 2.413587 1.433982 2.463767 2.804563 2.416256 1.421998 0.000000 3.220609 5.353622 4.519104 3.654333 5.001004 6.196431 6.894583 6.576770 5.450056 5.479516 4.699696 6.537713 4.584133 6.755430 7.881991 7.370194 1.313057 2.335911 2.792605 2.453731 3.729190 4.168796 3.641369 2.385029 1.364837 0.000000 3.078664 7.071442 5.951751 4.839997 6.151954 7.472041 7.890898 7.128360 5.744783 5.044548 3.796216 5.932491 5.195319 8.282461 8.961663 7.721982 2.068308 1.083733 2.163444 3.394672 4.650323 5.811040 6.036312 5.190196 3.770458 3.271907 0.000000 5.321983 8.798491 7.816863 6.687047 8.176012 9.471951 9.939877 9.224865 7.898887 7.206183 6.039396 7.982834 7.339196 10.205034 10.983625 9.792030 3.382489 2.147374 1.084895 2.176705 2.781741 4.145719 4.907870 4.635284 3.418055 3.876691 2.516900 0.000000 7.146418 9.840575 9.056845 8.028496 9.554948 10.764815 11.323171 10.769330 9.560391 9.067143 8.045834 9.844591 8.929482 11.362903 12.305914 11.370498 4.854035 4.112668 2.750232 2.166387 1.085430 2.151819 3.429546 3.922674 3.443523 4.612224 4.876583 2.587937 0.000000 8.340832 10.104730 9.553154 8.715020 10.146260 11.208833 11.856636 11.521717 10.479792 10.264478 9.426147 11.076754 9.777826 11.638529 12.744125 12.172400 6.033653 5.790665 4.630683 3.406463 2.136923 1.085299 2.169807 3.405473 3.889637 5.253542 6.761366 4.869621 2.483274 0.000000 7.723929 8.523263 8.178947 7.589724 8.812982 9.706078 10.441675 10.351631 9.496358 9.620474 8.997425 10.504120 8.718371 9.974250 11.231947 11.073874 5.684574 6.015759 5.301305 3.896553 3.407372 2.170109 1.085102 2.136201 3.404916 4.518433 7.096606 5.977992 4.312288 2.480848 0.000000 5.563672 6.106364 5.722262 5.228006 6.336760 7.232647 8.023605 8.009798 7.183122 7.496966 6.974571 8.473060 6.328646 7.509392 8.837133 8.807123 3.902407 4.711770 4.577204 3.447185 3.922186 3.430388 2.155056 1.085024 2.164787 2.591838 5.750021 5.559407 5.007560 4.314585 2.489755 0.000000 2.370235 5.495875 4.446285 3.499874 4.688621 5.955613 6.500749 5.963976 4.697866 4.458985 3.502310 5.510523 3.961241 6.677216 7.542541 6.690600 3.825547 4.033858 5.322531 6.249506 7.609197 8.555956 8.396436 7.246082 6.029397 4.940370 3.415164 5.796585 8.007228 9.582758 9.332987 7.379043 0.000000 3.360948 6.349288 5.400449 4.297254 5.873237 7.185420 7.811617 7.296507 6.003121 5.678798 4.599689 6.696533 5.214527 7.843010 8.860505 8.024304 4.091362 3.962026 5.050818 6.063914 7.316285 8.342014 8.350343 7.335151 6.077396 5.206620 3.296107 5.354965 7.588132 9.307549 9.319904 7.611003 1.360994 0.000000 4.662084 7.311924 6.460185 5.431171 6.946324 8.191839 8.800308 8.298857 7.066887 6.715740 5.692521 7.643719 6.341126 8.807034 9.812101 8.984420 5.448838 5.202125 6.176568 7.243604 8.417258 9.482174 9.568149 8.609117 7.358779 6.551065 4.460964 6.324388 8.587466 10.402183 10.537817 8.907865 2.401766 1.379770 0.000000 5.138187 7.495045 6.679128 5.847342 7.001236 8.107911 8.618110 8.127140 7.021518 6.715149 5.870428 7.544012 6.426452 8.715913 9.561992 8.747952 6.392238 6.281900 7.370040 8.442599 9.675818 10.724697 10.731169 9.690182 8.453145 7.513016 5.485892 7.553702 9.881261 11.676578 11.686254 9.896683 2.775132 2.391650 1.407939 0.000000 6.550311 8.661685 7.932621 7.159641 8.259025 9.290540 9.774195 9.306017 8.274567 7.958321 7.170926 8.698817 7.734990 9.852048 10.666541 9.878218 7.785307 7.605696 8.626037 9.728565 10.911263 11.984739 12.042442 11.037350 9.802484 8.901771 6.779425 8.717736 11.050151 12.905355 12.997933 11.259747 4.193224 3.728897 2.504004 1.420955 0.000000 7.221511 9.054449 8.373698 7.775462 8.552456 9.428821 9.808092 9.365482 8.483630 8.221563 7.611986 8.850410 8.073041 9.967684 10.611425 9.860468 8.731913 8.654221 9.755893 10.853790 12.087227 13.144040 13.132855 12.063092 10.842575 9.848848 7.809600 9.889958 12.264342 14.094285 14.075400 12.212802 4.966940 4.806919 3.737599 2.419439 1.377607 0.000000 6.745612 8.405957 7.717713 7.294560 7.705689 8.446405 8.715638 8.284872 7.533031 7.352766 6.929669 7.913949 7.244718 8.998602 9.454943 8.726139 8.544939 8.630063 9.845191 10.899377 12.209696 13.219762 13.095649 11.940106 10.749712 9.641635 7.808153 10.088519 12.476099 14.217924 14.015643 11.996924 4.725902 4.963679 4.218448 2.813525 2.437895 1.423428 0.000000 5.443562 7.241297 6.470359 6.065729 6.383505 7.161727 7.428146 6.968569 6.172197 6.028091 5.622993 6.659547 5.875047 7.772267 8.215729 7.451888 7.358141 7.548702 8.824007 9.827816 11.178023 12.147977 11.959820 10.765860 9.594689 8.435657 6.773872 9.158090 11.511236 13.171317 12.867062 10.785668 3.592322 4.115332 3.725084 2.472474 2.837228 2.434153 1.376028 0.000000 4.440598 6.693085 5.831030 5.187704 5.930398 6.933271 7.342037 6.844776 5.828971 5.609829 4.947084 6.411057 5.341694 7.581421 8.250738 7.436372 6.134595 6.250128 7.490655 8.503958 9.831979 10.820822 10.688255 9.538457 8.335493 7.239783 5.485040 7.815380 10.147058 11.829411 11.616810 9.630085 2.311866 2.694110 2.412749 1.433099 2.461699 2.802179 2.415498 1.421957 0.000000 3.112965 5.684604 4.696688 4.040540 4.713686 5.797339 6.216543 5.685121 4.578536 4.406380 3.718315 5.332760 4.032734 6.518098 7.185642 6.339018 4.979458 5.259512 6.576657 7.508074 8.883716 9.814786 9.599087 8.400530 7.223572 6.057958 4.587716 7.030193 9.287050 10.852967 10.510741 8.446330 1.314309 2.334275 2.787340 2.450226 3.725554 4.165373 3.639772 2.384059 1.363766 0.000000 3.355659 6.442827 5.503249 4.284671 6.090347 7.461769 8.144786 7.639137 6.298394 5.957815 4.795301 7.010953 5.441290 8.104579 9.217454 8.394805 3.427466 3.148780 4.107364 5.096599 6.301277 7.337527 7.414425 6.478180 5.209266 4.492579 2.620294 4.412739 6.558519 8.280500 8.398387 6.847221 2.067432 1.083591 2.165128 3.397974 4.654747 5.815044 6.040418 5.193135 3.773644 3.271240 0.000000 5.507174 8.098775 7.300253 6.206343 7.893378 9.169287 9.823302 9.330337 8.072586 7.684560 6.601459 8.606333 7.311604 9.754106 10.844897 10.023461 5.942981 5.527927 6.308062 7.380080 8.432718 9.524129 9.727074 8.882724 7.644261 6.996915 4.824275 6.321710 8.501673 10.377155 10.699518 9.266895 3.380850 2.147883 1.084941 2.175989 2.783564 4.147545 4.909681 4.635491 3.416548 3.871525 2.518575 0.000000 7.223603 9.373371 8.670561 7.809525 9.105830 10.193798 10.732101 10.264502 9.180994 8.824213 7.949851 9.584254 8.585681 10.737095 11.648361 10.856929 8.201136 7.896219 8.789051 9.901976 10.997002 12.093249 12.243342 11.323488 10.088503 9.300183 7.083337 8.783428 11.057054 12.961634 13.204212 11.615273 4.856917 4.118361 2.754817 2.167090 1.085410 2.151368 3.429852 3.922626 3.442110 4.609265 4.882891 2.592256 0.000000 8.304314 10.028209 9.396648 8.814496 9.590812 10.429963 10.798001 10.371691 9.528229 9.257941 8.665513 9.840352 9.138443 10.937531 11.567864 10.838131 9.775299 9.652578 10.713083 11.828037 13.030333 14.102659 14.125621 13.080004 11.858116 10.892116 8.794321 10.795038 13.167067 15.033047 15.069861 13.244272 6.035487 5.794748 4.633295 3.406924 2.137039 1.085308 2.169432 3.404541 3.887265 5.250144 6.765669 4.872001 2.482349 0.000000 7.573822 8.989511 8.359555 8.065183 8.244640 8.840924 9.017401 8.620774 8.014922 7.881398 7.601816 8.334399 7.834764 9.358343 9.662075 8.983809 9.481971 9.613900 10.853612 11.899878 13.226835 14.224417 14.064179 12.880716 11.708777 10.563004 8.791260 11.109812 13.508398 15.233550 14.971334 12.894670 5.687338 6.019893 5.303627 3.898446 3.408441 2.170670 1.085181 2.136293 3.404542 4.517475 7.100644 5.979999 4.312548 2.480888 0.000000 5.348227 6.916848 6.152980 5.941594 5.857146 6.477888 6.619716 6.171954 5.527473 5.485239 5.301988 6.037838 5.375645 7.103151 7.340545 6.598345 7.459145 7.786094 9.116552 10.060298 11.447068 12.364094 12.086054 10.838792 9.716005 8.485184 7.061443 9.529407 11.845617 13.412321 12.962494 10.778497 3.903071 4.712783 4.576424 3.447691 3.922271 3.430318 2.155604 1.085169 2.164668 2.590901 5.750845 5.558507 5.007636 4.314592 2.490991 0.000000 C23H15MnN5O4(6) 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 0 465.2152489999998 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;38,39,37,40,35,34,36,41,33,42;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1,11.1,12.1;/rA:48MnO1C3O1C3C3C3C3C3C3O1O1N2HHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1383401 0.0813651 0.0615908 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= 594 594 595 595 595 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1564.28556288871 -1564.29338813810 -0.007825249382 -1564.29289046017 0.000497677923 -1564.29387651499 -0.000986054819 -1564.29388844511 -0.000011930120 -1564.29388902300 -0.000000577887 -1564.29388933650 -0.000000313495 -1564.29388936543 -0.000000028932 -1564.29388937111 -0.000000005686 -1564.29388937293 -0.000000001814 -1564.29388937388 -0.000000000954 -1564.29388937423 -0.000000000347 -1564.29388937437 -0.000000000146 -1564.29388937444 -0.000000000069 -1564.29388937442 0.000000000026 -1564.29388937 15 8.7530 1.506729846211e+03 -1.011527513839e+04 3.806431181462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1207442 IEndB= 1207442 NGot= 13421772800 MDV= 13420960833 LenX= 13420960833 LenY= 13420569583 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.7530 alpha 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O O O O V V V V V -0.282627 -0.278513 -0.275773 -0.272983 -0.267729 -0.263885 -0.250543 -0.248355 -0.247841 -0.235410 -0.087379 -0.086076 -0.063003 -0.057566 -0.041914 1.744955 2.756689 1.434993 2.618038 3.082469 3.537696 3.323547 1.423985 1.311683 4.283032 1.662750 1.663291 1.776600 1.575750 1.491356 beta 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O V V V V V V V V V V -0.272949 -0.271649 -0.269611 -0.248459 -0.247856 -0.088746 -0.087222 -0.067328 -0.058050 -0.043194 -0.041309 -0.001578 -0.000393 0.000302 0.003948 2.186600 2.273844 2.363536 1.233951 1.235647 1.665527 1.668355 1.808264 1.596103 1.545357 1.517318 2.525068 3.573276 2.472844 3.513870 1.506729846211D+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 Mn O C O C C C C C C O O N H H H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 0.00003 0.00265 -0.00049 0.04786 0.00027 -0.00023 0.00137 -0.00031 0.00018 -0.00014 0.04762 0.00280 0.04646 0.00028 -0.00013 0.00028 0.03434 0.00359 0.00075 0.00046 -0.00029 0.00040 -0.00019 0.00029 0.00140 0.00915 0.00035 0.00009 0.00003 -0.00004 0.00003 -0.00003 0.03910 0.00250 0.00074 0.00033 -0.00020 0.00029 -0.00017 0.00021 0.00166 0.01049 0.00025 0.00013 0.00002 -0.00003 0.00002 -0.00002 0.00563 -0.32178 -0.11038 -5.80269 0.05981 -0.05247 0.30766 -0.07054 0.04052 -0.03202 -5.77315 -0.33973 3.00227 0.24760 -0.11422 0.24997 2.21890 0.80776 0.16783 0.10303 -0.06472 0.09090 -0.04323 0.06536 0.31537 0.59152 0.31628 0.07983 0.02522 -0.03869 0.02354 -0.02270 2.52664 0.56230 0.16722 0.07497 -0.04524 0.06607 -0.03711 0.04640 0.37412 0.67756 0.21937 0.11450 0.02230 -0.02833 0.02036 -0.01675 0.00201 -0.11482 -0.03939 -2.07054 0.02134 -0.01872 0.10978 -0.02517 0.01446 -0.01143 -2.06000 -0.12122 1.07129 0.08835 -0.04076 0.08920 0.79176 0.28823 0.05989 0.03676 -0.02309 0.03244 -0.01543 0.02332 0.11253 0.21107 0.11286 0.02849 0.00900 -0.01381 0.00840 -0.00810 0.90157 0.20064 0.05967 0.02675 -0.01614 0.02357 -0.01324 0.01656 0.13349 0.24177 0.07828 0.04086 0.00796 -0.01011 0.00726 -0.00598 0.00188 -0.10733 -0.03682 -1.93557 0.01995 -0.01750 0.10262 -0.02353 0.01352 -0.01068 -1.92572 -0.11332 1.00145 0.08259 -0.03810 0.08338 0.74014 0.26944 0.05598 0.03437 -0.02159 0.03032 -0.01442 0.02180 0.10520 0.19731 0.10550 0.02663 0.00841 -0.01291 0.00785 -0.00757 0.84280 0.18756 0.05578 0.02501 -0.01509 0.02204 -0.01238 0.01548 0.12479 0.22601 0.07317 0.03819 0.00744 -0.00945 0.00679 -0.00559 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 -0.049822 -0.000519 -0.025938 -0.092323 -0.017314 -0.010707 0.001055 -0.009800 -0.013683 -0.020770 -0.077108 0.004282 -0.077929 -0.004849 -0.002769 -0.004061 0.097525 0.007923 0.007642 0.006117 0.004509 0.002072 0.004700 0.007029 0.016179 0.036922 -0.011500 0.001301 0.002262 0.002241 0.002954 0.007192 0.037693 -0.010667 0.000607 0.002377 0.002597 0.001407 0.004467 0.007537 0.013134 0.032889 -0.017816 -0.002058 0.000765 0.001588 0.003085 0.009493 0.010746 0.001620 0.006389 -0.091840 0.025405 0.015117 0.008144 0.016097 0.029468 0.011268 -0.085194 0.001962 0.162691 0.006418 0.006464 0.007254 -0.025835 0.008390 0.001173 -0.002185 -0.001023 -0.001432 -0.002046 -0.004185 -0.006982 -0.020150 0.023106 0.002343 -0.000317 -0.000899 -0.001531 -0.004147 0.033000 0.027665 0.008848 0.000950 0.001166 -0.001389 -0.001189 -0.004291 -0.002956 -0.014835 0.035913 0.006286 0.001143 -0.000320 -0.001364 -0.004640 0.039076 -0.001101 0.019549 0.184163 -0.008092 -0.004411 -0.009199 -0.006297 -0.015785 0.009502 0.162302 -0.006243 -0.084761 -0.001569 -0.003695 -0.003193 -0.071690 -0.016313 -0.008815 -0.003931 -0.003485 -0.000640 -0.002654 -0.002844 -0.009197 -0.016773 -0.011607 -0.003643 -0.001945 -0.001342 -0.001424 -0.003045 -0.070692 -0.016998 -0.009455 -0.003327 -0.003764 -0.000018 -0.003279 -0.003247 -0.010178 -0.018054 -0.018096 -0.004228 -0.001908 -0.001268 -0.001721 -0.004853 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 0.036238 -0.002135 0.004534 -0.007390 0.008799 0.006166 0.001924 0.008182 0.017028 0.014599 0.016679 0.001186 0.068303 0.002275 0.002480 0.004000 0.086453 0.030686 0.012506 0.006243 0.003526 0.001329 0.001398 0.000814 0.007361 0.009989 0.024402 0.006684 0.002717 0.001345 0.000481 -0.000758 -0.105905 -0.021049 -0.010677 -0.008007 -0.003876 -0.002605 -0.002311 -0.003335 -0.011985 -0.028067 -0.006419 -0.004935 -0.002898 -0.001825 -0.001204 -0.000902 0.029902 -0.004109 -0.002887 0.017182 -0.005988 -0.001028 -0.001645 0.002018 0.005950 0.014670 0.064062 0.002735 -0.003985 -0.001086 -0.000239 0.001501 -0.010025 -0.012883 -0.003268 -0.001795 0.000019 -0.000543 0.001266 0.002157 0.002055 0.008157 -0.012471 -0.002795 -0.000670 0.000038 0.000933 0.003747 -0.017269 -0.003293 -0.001692 -0.001300 -0.000661 -0.000427 -0.000344 -0.000412 -0.002002 -0.003959 -0.001025 -0.000821 -0.000486 -0.000304 -0.000181 -0.000007 0.000783 -0.013226 -0.031136 -0.062675 -0.027708 -0.008061 -0.000962 0.004349 0.020774 0.029893 0.078024 0.013197 -0.020225 -0.006021 -0.000749 0.004428 -0.009438 -0.010341 -0.005051 0.001501 -0.001376 0.001975 -0.000520 0.001375 0.000109 0.008650 -0.025617 -0.003154 -0.000450 0.000106 0.000055 -0.000345 0.017322 0.007576 0.003084 0.000663 0.000877 -0.000288 0.000356 -0.000216 0.001305 0.000054 0.008992 0.001811 0.000525 0.000161 0.000056 0.000031 0.8932 -0.3832 -0.2351 0.2501 0.8581 -0.4484 0.3736 0.3417 0.8623 -0.0732 0.0209 0.0523 -9.663 2.758 6.906 -3.448 0.984 2.464 -3.223 0.92 2.304 1 Mn 55 0.3066 0.6281 0.7152 0.9479 -0.2699 -0.1693 0.0867 0.7298 -0.6782 -0.0145 8.0E-4 0.0137 1.048 -0.06 -0.988 0.374 -0.021 -0.353 0.349 -0.02 -0.33 2 O 17 0.9747 -0.2088 -0.0797 0.2117 0.7483 0.6287 -0.0716 -0.6296 0.7736 -0.0267 -0.0185 0.0452 -3.579 -2.481 6.06 -1.277 -0.885 2.162 -1.194 -0.827 2.021 3 C 13 0.2667 0.9453 0.1881 0.9617 -0.2482 -0.116 0.0629 -0.2119 0.9753 -0.1064 -0.0925 0.1989 7.699 6.692 -14.391 2.747 2.388 -5.135 2.568 2.232 -4.8 4 O 17 0.1813 0.4571 0.8707 0.968 -0.2392 -0.076 0.1735 0.8567 -0.4858 -0.0239 -0.019 0.0429 -3.205 -2.552 5.757 -1.144 -0.911 2.054 -1.069 -0.851 1.92 5 C 13 0.9564 -0.2568 -0.1393 0.2119 0.2812 0.936 0.2012 0.9246 -0.3234 -0.0122 -0.0071 0.0193 -1.639 -0.948 2.587 -0.585 -0.338 0.923 -0.547 -0.316 0.863 6 C 13 0.1474 0.0378 0.9883 0.955 -0.2656 -0.1323 0.2575 0.9633 -0.0753 -0.0095 7.0E-4 0.0087 -1.272 0.1 1.172 -0.454 0.036 0.418 -0.424 0.033 0.391 7 C 13 0.9571 -0.2549 -0.1378 0.0836 -0.2123 0.9736 0.2774 0.9434 0.1819 -0.0123 -0.0071 0.0193 -1.646 -0.949 2.595 -0.587 -0.339 0.926 -0.549 -0.317 0.866 8 C 13 0.1261 -0.3942 0.9104 0.945 -0.2315 -0.2311 0.3018 0.8894 0.3433 -0.024 -0.0193 0.0433 -3.215 -2.591 5.806 -1.147 -0.925 2.072 -1.072 -0.864 1.937 9 C 13 0.955 -0.1792 -0.2361 0.0421 -0.7064 0.7066 0.2935 0.6848 0.667 -0.0271 -0.0195 0.0466 -3.642 -2.617 6.259 -1.299 -0.934 2.233 -1.215 -0.873 2.088 10 C 13 0.1101 0.9476 -0.2997 0.9665 -0.1725 -0.1901 0.2318 0.2688 0.9349 -0.1079 -0.0927 0.2006 7.81 6.706 -14.516 2.787 2.393 -5.18 2.605 2.237 -4.842 11 O 17 -0.0743 -0.5857 0.8071 0.9504 -0.2867 -0.1205 0.3019 0.7581 0.578 -0.0161 0.0036 0.0125 1.163 -0.259 -0.904 0.415 -0.092 -0.323 0.388 -0.086 -0.302 12 O 17 0.9559 -0.2625 -0.1319 0.1473 0.0399 0.9883 0.2542 0.9641 -0.0768 -0.0961 -0.0862 0.1823 -3.708 -3.323 7.031 -1.323 -1.186 2.509 -1.237 -1.109 2.345 13 N 14 0.96 -0.2505 -0.1249 0.2251 0.4258 0.8764 0.1664 0.8695 -0.4651 -0.0053 -0.0048 0.0101 -2.829 -2.547 5.375 -1.009 -0.909 1.918 -0.944 -0.849 1.793 14 H 1 0.1461 0.037 0.9886 0.9588 -0.2515 -0.1323 0.2437 0.9672 -0.0722 -0.0038 -0.0034 0.0071 -2.005 -1.807 3.812 -0.716 -0.645 1.36 -0.669 -0.603 1.272 15 H 1 0.9562 -0.25 -0.1525 0.0545 -0.3598 0.9314 0.2877 0.8989 0.3304 -0.0053 -0.0048 0.0102 -2.852 -2.57 5.422 -1.018 -0.917 1.935 -0.951 -0.857 1.809 16 H 1 -0.233 0.5583 0.7963 -0.399 0.6918 -0.6018 0.8869 0.4579 -0.0616 -0.0754 -0.0675 0.1429 -2.907 -2.603 5.51 -1.037 -0.929 1.966 -0.97 -0.868 1.838 17 N 14 0.6956 -0.4992 0.5167 -0.2183 0.5382 0.814 0.6844 0.679 -0.2654 -0.0237 -0.0197 0.0434 -3.176 -2.643 5.819 -1.133 -0.943 2.076 -1.059 -0.882 1.941 18 C 13 -0.2214 0.5471 0.8072 0.6052 -0.572 0.5537 0.7647 0.6111 -0.2044 -0.0113 -0.0072 0.0185 -1.522 -0.962 2.484 -0.543 -0.343 0.886 -0.508 -0.321 0.829 19 C 13 -0.4128 0.7059 -0.5756 -0.2196 0.5361 0.8151 0.8839 0.4629 -0.0663 -0.0071 -0.0025 0.0095 -0.947 -0.33 1.278 -0.338 -0.118 0.456 -0.316 -0.11 0.426 20 C 13 -0.2192 0.5514 0.8049 -0.3912 0.7061 -0.5902 0.8938 0.4442 -0.061 -0.0044 -0.0018 0.0063 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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) GINC-N200 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 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