Gaussian 09 18-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.12221099999994 1 1 AuxInfo=1/0/N:15,19,41,7,37,39,5,9,2,4,3,12,14,1;25,29,33,24;23/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3;;/rA:44nCC3C3C3C3HC3HCHHCHCCHHHCHHHAuP4CHHHCHHHCHHHC3HC3HCHHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s1s12;s14;s15;s15;s15;s14;s19;s19;s19;s2;s23;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s5s7;s37;s4s7;s39;s1;s41;s41;s41;/rC:-1.6037,-1.4039,-.4973;-1.0177,-.1215,-.2529;-1.8454,1.0552,-.1209;-3.2219,1.0495,-.4968;-1.2844,2.2658,.368;-.2386,2.2721,.6603;-3.3911,3.3955,.1087;-3.9934,4.2957,.1895;-3.8708,-.1955,-1.0468;-3.9541,-.0875,-2.1368;-4.9002,-.2644,-.6729;-3.1413,-1.4842,-.7429;-3.4055,-2.2967,-1.4168;-2.7231,-1.9016,.6067;-2.6356,-3.3887,.9169;-1.7692,-3.606,1.5508;-2.5884,-4.0197,.0288;-3.5354,-3.6733,1.4754;-3.0182,-1.1051,1.8661;-2.305,-1.3683,2.6545;-4.0197,-1.3859,2.2137;-3.0101,-.0243,1.7424;1.052,.0104,-.1043;3.3964,.1316,.1019;4.0004,1.6721,.8972;3.6762,2.5368,.3114;5.0934,1.6633,.9594;3.5792,1.751,1.9036;4.2881,.0537,-1.5018;4.0482,-.8866,-2.0064;5.3689,.1133,-1.3376;3.9702,.8851,-2.1373;4.1255,-1.2229,1.1046;3.6962,-1.2036,2.1105;5.2119,-1.1038,1.1711;3.8926,-2.1861,.6416;-2.0448,3.4169,.4953;-1.5993,4.3277,.8821;-3.9672,2.2222,-.3822;-5.0136,2.2176,-.6749;-.7068,-2.4842,-1.096;-.1339,-2.067,-1.9295;.0022,-2.8771,-.3588;-1.2864,-3.3209,-1.4911;/R:/0/N:15,19,41,25,29,33,7,37,39,5,9,4,3,12,2,14,1,23,24/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-42977.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 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 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/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. (5D, 7F) 1 2 3 4 5 7 9 12 14 15 19 25 29 33 37 39 41 6 8 10 11 13 16 17 18 20 21 22 26 27 28 30 31 32 34 35 36 38 40 42 43 44 24 6-311+G(d,p) 23 SDD 1 6 No pseudopotential on this center. 2 6 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 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 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 24 15 No pseudopotential on this center. 25 6 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 6 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 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 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=131 44 44 44 1.00e+00 60 F Grimme-D3 -0.0489595769 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 432.12221099999994 AuxInfo=1/0/N:15,19,41,7,37,39,5,9,2,4,3,12,14,1;25,29,33,24;23/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3;;/rA:44nCC3C3C3C3HC3HCHHCHCCHHHCHHHAuP4CHHHCHHHCHHHC3HC3HCHHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s1s12;s14;s15;s15;s15;s14;s19;s19;s19;s2;s23;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s5s7;s37;s4s7;s39;s1;s41;s41;s41;/rC:-1.6037,-1.4039,-.4973;-1.0177,-.1215,-.2529;-1.8454,1.0552,-.1209;-3.2219,1.0495,-.4968;-1.2844,2.2658,.368;-.2386,2.2721,.6603;-3.3911,3.3955,.1087;-3.9934,4.2957,.1895;-3.8708,-.1955,-1.0468;-3.9541,-.0875,-2.1368;-4.9002,-.2644,-.6729;-3.1413,-1.4842,-.7429;-3.4055,-2.2967,-1.4168;-2.723,-1.9016,.6067;-2.6356,-3.3887,.9169;-1.7692,-3.606,1.5508;-2.5884,-4.0197,.0288;-3.5354,-3.6733,1.4754;-3.0182,-1.1051,1.8661;-2.305,-1.3683,2.6545;-4.0197,-1.3859,2.2137;-3.0101,-.0243,1.7424;1.052,.0104,-.1043;3.3964,.1316,.1019;4.0004,1.6721,.8972;3.6762,2.5368,.3114;5.0934,1.6633,.9594;3.5792,1.751,1.9036;4.2881,.0537,-1.5018;4.0482,-.8866,-2.0064;5.3689,.1133,-1.3376;3.9702,.8851,-2.1373;4.1255,-1.2229,1.1046;3.6962,-1.2036,2.1105;5.2119,-1.1038,1.1711;3.8926,-2.1861,.6416;-2.0448,3.4169,.4953;-1.5993,4.3277,.8821;-3.9672,2.2222,-.3822;-5.0136,2.2176,-.6749;-.7068,-2.4842,-1.096;-.1339,-2.067,-1.9295;.0022,-2.8771,-.3588;-1.2864,-3.3209,-1.4911;/R:/0/N:15,19,41,25,29,33,7,37,39,5,9,4,3,12,2,14,1,23,24/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.2,19.4 0.000000 1.430962 0.000000 2.499423 1.444681 0.000000 2.938996 2.507872 1.426972 0.000000 3.783881 2.481172 1.421081 2.445718 0.000000 4.088571 2.677744 2.161669 3.425463 1.085859 0.000000 5.157151 4.258326 2.814098 2.428790 2.404514 3.391835 0.000000 6.218373 5.344423 3.900215 3.406514 3.389866 4.291305 1.086151 0.000000 2.627174 2.962444 2.554176 1.507792 3.840493 4.711250 3.802661 4.659856 0.000000 3.153628 3.488960 3.133123 2.125681 4.352012 5.215037 4.182178 4.962463 1.098517 0.000000 3.492307 3.907797 3.373145 2.138683 4.534307 5.471903 4.035238 4.728731 1.097368 1.751985 0.000000 1.559163 2.570361 2.917998 2.546863 4.329557 4.950175 4.959724 5.916323 1.511722 2.134073 2.141609 0.000000 2.211122 3.433331 3.917731 3.475235 5.338708 5.934440 5.893116 6.810762 2.183754 2.387465 2.630215 1.088199 0.000000 1.649041 2.610739 3.168955 3.189890 4.415241 4.857468 5.362231 6.339943 2.638597 3.511856 3.009601 1.473288 2.171728 0.000000 2.646549 3.828945 4.631374 4.694646 5.839604 6.152722 6.873803 7.837295 3.946965 4.686305 4.173361 2.576422 2.689139 1.521622 0.000000 3.011880 3.995005 4.952489 5.289300 6.009383 6.139028 7.330163 8.320928 4.774536 5.545481 5.090618 3.412642 3.632998 2.169389 1.095342 0.000000 2.844070 4.212162 5.131164 5.135583 6.428334 6.745865 7.458942 8.434830 4.174489 4.692261 4.465330 2.707430 2.392954 2.199626 1.090460 1.777272 0.000000 3.573905 4.684109 5.269008 5.127570 6.447184 6.846906 7.201099 8.085054 4.309168 5.106945 4.254180 3.141381 3.205735 2.133850 1.096557 1.769075 1.763359 0.000000 2.770504 3.075703 3.160794 3.204217 4.075988 4.537118 4.845913 5.738562 3.168490 4.234944 3.270349 2.639298 3.513928 1.519121 2.502427 2.813171 3.472067 2.648686 0.000000 3.229068 3.415402 3.713128 4.076368 4.413221 4.636715 5.509448 6.403729 4.186475 5.226506 4.361742 3.500745 4.318418 2.157029 2.685256 2.551995 3.742260 2.866522 1.095170 0.000000 3.631389 4.085993 4.017104 3.730194 4.921765 5.485482 5.261919 6.031499 3.474220 4.540617 3.219547 3.085942 3.793146 2.128370 2.758385 3.230046 3.709387 2.451894 1.096676 1.770492 0.000000 2.982882 2.821493 2.448261 2.492375 3.179931 3.758411 3.809093 4.694802 2.923995 3.992935 3.076321 2.885373 3.911665 2.212830 3.484373 3.795418 4.367777 3.696218 1.087882 1.770666 1.759340 0.000000 3.034434 2.079239 3.080054 4.415938 3.281594 2.713955 5.589784 6.626220 5.016496 5.403928 5.985665 4.497320 5.187982 4.290996 5.118185 4.876208 5.432516 6.091749 4.657660 4.558709 5.748531 4.462378 0.000000 5.264780 4.435543 5.327166 6.708441 5.151260 4.255214 7.531491 8.482745 7.364707 7.687008 8.342117 6.787203 7.380299 6.468104 7.031510 6.538541 7.283964 8.025775 6.766757 6.424323 7.858835 6.615076 2.356525 0.000000 6.543081 5.451651 5.965695 7.381883 5.344243 4.287768 7.630568 8.443019 8.319989 8.693403 9.243123 7.978436 8.715080 7.619703 8.345553 7.846864 8.749967 9.257126 7.609973 7.217339 8.683654 7.262161 3.529405 1.835867 0.000000 6.637829 5.423807 5.733206 7.102766 4.968278 3.939227 7.122143 7.869630 8.140474 8.432225 9.075813 7.984888 8.746429 7.793417 8.678589 8.302005 9.072648 9.587869 7.777914 7.517682 8.844983 7.301662 3.666300 2.430521 1.093685 0.000000 7.508720 6.480772 7.048613 8.464131 6.433380 5.374949 8.701174 9.491669 9.372122 9.721591 10.307877 8.978575 9.672594 8.598237 9.233761 8.672407 9.600632 10.158784 8.618813 8.173162 9.691196 8.314319 4.493991 2.441575 1.094820 1.786464 0.000000 6.525403 5.411905 5.831721 7.246355 5.126161 4.048835 7.383172 8.170564 8.246018 8.743947 9.088519 7.914318 8.729027 7.398827 8.124968 7.578145 8.651923 8.956798 7.189231 6.702144 8.226805 6.826228 3.667172 2.429460 1.093813 1.778246 1.786573 0.000000 6.152002 5.453591 6.366260 7.642136 6.280326 5.485192 8.528294 9.457217 8.175397 8.267859 9.231116 7.624770 8.045045 7.577938 8.101751 7.707332 8.137644 9.163019 8.128215 7.922543 9.213984 7.987203 3.525201 1.836613 2.908172 3.135001 3.049136 3.870487 0.000000 5.872715 5.415037 6.485297 7.673428 6.634121 5.955241 8.840394 9.815557 8.006802 8.043156 9.068569 7.324078 7.608741 7.328555 7.712293 7.341038 7.615921 8.797652 8.060865 7.894252 9.118626 8.038445 3.660504 2.430286 3.870385 4.150917 4.048513 4.739732 1.093715 0.000000 7.185111 6.482312 7.376551 8.682531 7.197855 6.332186 9.465887 10.367174 9.249487 9.359419 10.297572 8.679278 9.099714 8.562717 9.023288 8.551551 9.070141 10.076591 9.060472 8.776203 10.149186 8.928272 4.490782 2.441987 3.049120 3.384973 2.784737 4.048538 1.094873 1.786464 0.000000 6.244848 5.426163 6.157574 7.378706 5.982787 5.240659 8.095406 8.970256 7.989925 7.983827 9.063702 7.624428 8.065004 7.752108 8.439857 8.167840 8.471407 9.495508 8.296166 8.210857 9.376992 8.037697 3.662508 2.431263 3.135023 2.968237 3.384764 4.151089 1.093694 1.778255 1.786533 0.000000 5.951690 5.432145 6.507122 7.855748 6.479242 5.608724 8.878103 9.859479 8.344167 8.779311 9.248865 7.502535 8.014130 6.900068 7.102002 6.373806 7.352227 8.051735 7.185112 6.616254 8.221964 7.263626 3.525437 1.836247 2.905128 3.868738 3.047687 3.127510 2.906884 3.130122 3.048957 3.870174 0.000000 5.910129 5.383055 6.386710 7.728822 6.315006 5.446661 8.682667 9.646913 8.261018 8.821144 9.084466 7.414323 8.004417 6.629892 6.803778 5.996285 7.194417 7.668016 6.719576 6.028117 7.718762 6.819172 3.656585 2.430426 3.135932 4.150690 3.390618 2.964209 3.870372 4.144002 4.052301 4.741443 1.093746 0.000000 7.023237 6.465302 7.492335 8.862704 7.362113 6.431589 9.766457 10.717078 9.393588 9.797497 10.313060 8.578107 9.076306 7.994871 8.177317 7.425657 8.405419 9.121896 8.259354 7.666435 9.294540 8.312208 4.491372 2.442431 3.041124 4.043770 2.777769 3.369325 3.055822 3.390890 2.792802 4.055050 1.094917 1.785904 0.000000 5.667269 5.401207 6.634067 7.898144 6.833373 6.077997 9.191824 10.217956 8.190440 8.584530 9.095802 7.203124 7.583594 6.621820 6.643755 5.907496 6.763161 7.621117 7.101166 6.567414 8.106538 7.316566 3.667354 2.430845 3.868110 4.739394 4.044850 4.146300 3.125263 2.953766 3.373996 4.142535 1.093757 1.778006 1.786682 0.000000 4.941684 3.759726 2.448955 2.823927 1.385464 2.144846 1.400836 2.159331 4.331461 4.780617 4.803131 5.172651 6.176844 5.362774 6.844235 7.107180 7.471051 7.311177 4.824477 5.256265 5.469956 3.785420 4.642679 6.368298 6.304786 5.791231 7.365085 6.032289 7.443512 7.867850 8.320898 7.037128 7.744184 7.544389 8.576344 8.165031 0.000000 5.895312 4.628465 3.431676 3.909147 2.148246 2.475161 2.162845 2.492498 5.416642 5.844115 5.865333 6.228740 7.240943 6.335910 7.785820 7.963717 8.449053 8.253289 5.700671 6.007024 6.346452 4.655228 5.161584 6.570646 6.197480 5.600324 7.203938 5.873645 7.655858 8.211354 8.440665 7.210252 7.976997 7.755454 8.716495 8.523387 1.085246 0.000000 4.329883 3.769528 2.435644 1.394209 2.786073 3.871893 1.396230 2.151059 2.509196 2.900614 2.671758 3.814376 4.669764 4.419453 5.911258 6.521948 6.405576 6.196255 4.126314 4.987562 4.445215 3.236791 5.491980 7.669899 8.088334 7.681213 9.176376 7.899053 8.608469 8.749190 9.618908 8.238355 8.920246 8.756544 9.885859 9.069545 2.427500 3.411565 0.000000 4.977432 4.649464 3.419979 2.146298 3.872652 4.958491 2.152660 2.471128 2.695825 2.928056 2.484654 4.148954 4.849358 4.884417 6.294439 7.028177 6.729167 6.442965 4.634566 5.592870 4.724144 3.857964 6.479968 8.699646 9.166311 8.751434 10.253288 8.983517 9.585874 9.670859 10.614398 9.199133 9.926120 9.763434 10.908758 10.022296 3.409012 4.305185 1.086630 0.000000 1.526439 2.527788 3.843757 4.378597 5.003998 5.091770 6.574799 7.643445 3.905392 4.168092 4.763570 2.655511 2.724182 2.702548 2.930909 3.064738 2.676426 4.003340 4.002317 4.226790 4.809988 4.406027 3.209369 5.011321 6.588219 6.811902 7.420810 6.730879 5.617330 5.098115 6.612082 5.857581 5.457488 5.595291 6.486565 4.925636 6.256685 7.149297 5.769769 6.390159 0.000000 2.156665 2.716001 3.993480 4.615283 5.037409 5.054258 6.678491 7.737571 4.271567 4.307600 5.248434 3.285131 3.319453 3.628096 4.013420 4.141903 3.697632 5.073796 4.863220 5.120055 5.720981 5.091964 3.008884 4.628532 6.250037 6.382276 7.041695 6.561812 4.922828 4.346152 5.948549 5.059853 5.297247 5.633503 6.254514 4.778827 6.293202 7.137583 5.956947 6.613919 1.094090 0.000000 2.183709 2.940181 4.351209 5.082552 5.351028 5.254588 7.146944 8.228937 4.760788 5.157127 5.564074 3.459729 3.615084 3.051392 2.974499 2.704829 2.857822 4.063630 4.148902 4.084147 5.001790 4.650596 3.082952 4.559029 6.185268 6.577066 6.947863 6.271616 5.316433 4.800636 6.221069 5.749975 4.677508 4.747975 5.711870 4.075899 6.673444 7.484301 6.462182 7.156503 1.095636 1.772515 0.000000 2.182517 3.441155 4.619549 4.882156 5.887994 6.083452 7.218005 8.256268 4.079851 4.241311 4.803274 2.715531 2.354775 2.911882 2.761069 3.093165 2.119794 3.739265 4.379484 4.694306 4.994111 4.928962 4.299949 6.032113 7.654038 7.886062 8.458707 7.805362 6.516395 5.886378 7.490742 6.763205 6.358320 6.502376 7.364163 5.714739 7.065397 8.014525 6.256407 6.725656 1.091890 1.758655 1.771923 0.000000 0.4374022 0.1733695 0.1387060 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 601 601 605 605 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1137.28563269914 -1138.05450793901 -0.768875239866 -1139.49656849763 -1.442060558621 -1140.09564417822 -0.599075680586 -1140.10192871858 -0.006284540365 -1140.11324785561 -0.011319137029 -1140.11398332628 -0.000735470667 -1140.11403260423 -0.000049277952 -1140.11405091200 -0.000018307769 -1140.11405150512 -0.000000593122 -1140.11405162072 -0.000000115598 -1140.11405163595 -0.000000015229 -1140.11405163861 -0.000000002663 -1140.11405163880 -0.000000000187 -1140.11405163882 -0.000000000023 -1140.11405163872 0.000000000097 -1140.11405164 16 1.045903464319e+03 -6.140466702495e+03 2.189644168442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1154487 IEndB= 1154487 NGot= 5502926848 MDV= 5502162934 LenX= 5502162934 LenY= 5501789002 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT4317.900S 2023-07-18T12:18:10.000 -10.21918 -10.21887 -10.21610 -10.21346 -10.20668 -10.20464 -10.20398 -10.19604 -10.19595 -10.19590 -10.18648 -10.18456 -10.18389 -6.60122 -4.76223 -4.76222 -4.75986 -4.18285 -2.37088 -2.35067 -2.34858 -0.92811 -0.89058 -0.81436 -0.80999 -0.80259 -0.77711 -0.75795 -0.72362 -0.72353 -0.72284 -0.70913 -0.68522 -0.63555 -0.63033 -0.58065 -0.56519 -0.54725 -0.52993 -0.51496 -0.49691 -0.48729 -0.47620 -0.46783 -0.46209 -0.46044 -0.45887 -0.45875 -0.43826 -0.43653 -0.43224 -0.43203 -0.42727 -0.42302 -0.41771 -0.41496 -0.41358 -0.40635 -0.40475 -0.39495 -0.37846 -0.37745 -0.37596 -0.36742 -0.36529 -0.35201 -0.33592 -0.32975 -0.32294 -0.32135 -0.31359 -0.29339 -0.28570 -0.27734 -0.26906 -0.13264 -0.04924 -0.03490 -0.02829 -0.02122 -0.00986 -0.00769 0.00475 0.00646 0.01242 0.01594 0.02285 0.02480 0.02883 0.02993 0.03094 0.03352 0.03391 0.03894 0.04272 0.04468 0.04975 0.05066 0.05735 0.05799 0.06113 0.06626 0.06940 0.07255 0.07654 0.07813 0.08110 0.08523 0.08812 0.08913 0.09333 0.09481 0.09694 0.09739 0.09945 0.10273 0.10530 0.11102 0.11140 0.11814 0.12091 0.12357 0.12538 0.12867 0.12979 0.13307 0.13540 0.13764 0.13846 0.13979 0.14231 0.14368 0.15041 0.15182 0.15264 0.15487 0.15971 0.16252 0.16660 0.16962 0.17175 0.17230 0.17527 0.17735 0.18225 0.18682 0.18904 0.19165 0.19468 0.19846 0.20063 0.20222 0.20526 0.20742 0.21139 0.21398 0.21569 0.22033 0.22196 0.22285 0.22836 0.23292 0.23584 0.23921 0.24231 0.24704 0.24943 0.25149 0.25267 0.25489 0.25686 0.26220 0.26918 0.27085 0.27300 0.27316 0.27874 0.28253 0.28351 0.28512 0.28775 0.29293 0.29862 0.30291 0.30663 0.30885 0.31349 0.31692 0.31976 0.32406 0.32801 0.32885 0.33340 0.33379 0.34055 0.34751 0.34843 0.35599 0.36281 0.36477 0.37279 0.38088 0.39263 0.40651 0.41101 0.41925 0.42846 0.43866 0.44277 0.46137 0.46478 0.46868 0.47992 0.49064 0.49553 0.50124 0.50874 0.51271 0.51592 0.51890 0.52540 0.52901 0.53181 0.53725 0.54047 0.54237 0.55808 0.56262 0.57047 0.57621 0.57792 0.58286 0.58738 0.59429 0.59948 0.60331 0.60912 0.61255 0.61938 0.62490 0.62790 0.63027 0.63186 0.63601 0.64040 0.65042 0.65128 0.65468 0.65868 0.66572 0.66794 0.67008 0.67504 0.67895 0.68098 0.68499 0.68917 0.69443 0.69751 0.70245 0.70554 0.71228 0.71589 0.71976 0.72666 0.73313 0.73840 0.74031 0.74494 0.75424 0.75901 0.76163 0.76642 0.77407 0.78217 0.79533 0.79704 0.80345 0.81169 0.81476 0.81931 0.82584 0.82866 0.83186 0.84730 0.84975 0.86233 0.86762 0.87485 0.89296 0.90917 0.91333 0.91747 0.92271 0.93255 0.94630 0.95579 0.96705 0.97058 0.98552 0.99041 1.00470 1.01202 1.01502 1.03183 1.03299 1.04432 1.05120 1.05963 1.06982 1.07935 1.08819 1.09986 1.11189 1.11840 1.12164 1.13830 1.15851 1.16501 1.17234 1.20304 1.22081 1.22884 1.23157 1.26136 1.27760 1.29858 1.31282 1.33638 1.35106 1.35639 1.37363 1.39156 1.40107 1.42098 1.42379 1.42904 1.42935 1.43899 1.44561 1.45307 1.45695 1.47033 1.47969 1.48454 1.48997 1.50104 1.51211 1.51957 1.53149 1.54237 1.54782 1.55518 1.55984 1.56048 1.56308 1.56582 1.56822 1.57885 1.58125 1.58979 1.59534 1.59668 1.60414 1.61433 1.61740 1.61794 1.63133 1.63641 1.64315 1.64753 1.65650 1.66113 1.67041 1.68056 1.69011 1.69539 1.71174 1.71260 1.71558 1.72383 1.73103 1.73411 1.73974 1.74425 1.75149 1.75541 1.76338 1.77396 1.78871 1.79849 1.80144 1.80945 1.81956 1.82755 1.85370 1.85864 1.86260 1.87406 1.88104 1.88976 1.89792 1.90507 1.91326 1.92523 1.92777 1.94270 1.95140 1.96212 1.96569 1.97314 1.98132 1.99508 2.00693 2.01054 2.01401 2.02753 2.03078 2.05550 2.06642 2.07751 2.10130 2.11956 2.13313 2.13767 2.15324 2.15957 2.16288 2.16760 2.17985 2.18488 2.21334 2.21977 2.22299 2.22699 2.24547 2.24895 2.29846 2.29890 2.30971 2.31556 2.33992 2.37422 2.39094 2.39473 2.40868 2.43061 2.43235 2.43459 2.43643 2.44138 2.46915 2.47077 2.47870 2.48767 2.49144 2.49197 2.49655 2.49895 2.51118 2.51462 2.51689 2.53240 2.55494 2.56306 2.57028 2.57885 2.58099 2.58371 2.59018 2.60519 2.61941 2.62303 2.64333 2.65022 2.65122 2.66249 2.66757 2.67439 2.67583 2.68034 2.69076 2.69118 2.70632 2.71361 2.73050 2.74115 2.75446 2.75963 2.77693 2.78241 2.79359 2.80733 2.82088 2.82288 2.83698 2.84400 2.86253 2.87136 2.89353 2.90405 2.92172 2.92848 2.94133 2.94763 2.96441 2.98314 3.01001 3.03645 3.05273 3.08863 3.09912 3.11887 3.12379 3.16911 3.20530 3.21817 3.24094 3.26449 3.27403 3.27485 3.28549 3.37480 3.38519 3.40319 3.44807 3.52024 3.53331 3.55215 3.57511 3.62552 3.69299 3.71558 3.72042 3.73685 3.74234 3.74445 3.75967 3.76143 3.79093 3.79313 3.79909 3.81457 3.82634 3.85096 3.90646 4.00616 4.03026 4.08071 4.15782 4.23743 4.28453 4.38220 4.51622 4.66810 4.80961 7.18939 13.99618 14.01017 14.09526 23.54312 23.72886 23.77541 23.87074 23.87767 23.90595 23.90970 23.91599 23.92597 23.93819 23.95147 23.96260 23.98025 23.99049 24.00577 24.06902 24.14807 43.73266 43.84291 44.06237 88.07124 163.36821 Mulliken 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 C C C C C H C H C H H C H C C H H H C H H H Au P C H H H C H H H C H H H C H C H C H H H -0.043326 0.023096 0.102990 0.573755 -0.250614 0.171711 -0.281030 0.165277 -1.030336 0.208756 0.202708 0.119557 0.186197 0.167690 -0.423030 0.172037 0.150659 0.169770 -0.676551 0.166811 0.172364 0.186486 0.439106 0.599699 -0.690402 0.209864 0.188876 0.209229 -0.719710 0.207373 0.190670 0.208687 -0.702298 0.207805 0.190463 0.207279 -0.503277 0.157084 -0.177426 0.152504 -0.119567 0.170788 0.181490 0.156785 1.00000 0.7214 -0.3565 0.2317 0.8374 -68.3127 -114.0323 -133.9834 1.5668 3.8163 2.2698 37.1301 -8.5895 -28.5406 1.5668 3.8163 2.2698 185.2795 15.9965 -10.0755 3.5852 13.3538 -12.7496 56.8133 -15.7442 7.5730 0.9571 -5750.9370 -2487.1652 -782.1353 -27.1834 67.2053 -49.6366 53.9389 -8.5691 -4.0668 -1392.6396 -1240.5242 -596.4461 -16.5106 -22.0957 50.9440 GINC-KIMIK6006 EGARCIA 2023-07-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1140.1140516 RMSD=6.609e-09 Dipole=1.042382,-0.1731362,0.0297108 Quadrupole=27.6053377,-6.3860965,-21.2192413,1.1648656,2.8372957,1.6875677 PG=C01 [X(C17H25Au1P1)] 0 -1.603713 -1.403916 -0.497281 0 -1.017674 -0.121532 -0.252939 0 -1.845359 1.055161 -0.120897 0 -3.221927 1.049466 -0.496767 0 -1.284373 2.265824 0.368043 0 -0.238611 2.272066 0.66033 0 -3.391108 3.395476 0.108737 0 -3.993405 4.295718 0.189531 0 -3.870821 -0.195474 -1.046765 0 -3.954136 -0.087517 -2.136785 0 -4.900216 -0.264422 -0.672856 0 -3.141312 -1.484192 -0.742912 0 -3.405479 -2.296733 -1.416833 0 -2.723046 -1.901625 0.606673 0 -2.635627 -3.388717 0.916912 0 -1.769194 -3.606029 1.550824 0 -2.588374 -4.019714 0.028817 0 -3.535381 -3.673276 1.475397 0 -3.018195 -1.105126 1.866119 0 -2.305042 -1.368299 2.654504 0 -4.019703 -1.385906 2.213743 0 -3.010121 -0.024328 1.742438 0 1.052044 0.010406 -0.104296 0 3.396402 0.131581 0.101892 0 4.000357 1.672072 0.897212 0 3.676184 2.536842 0.311353 0 5.093373 1.663321 0.959418 0 3.579223 1.751046 1.90361 0 4.288097 0.053674 -1.501841 0 4.048167 -0.886581 -2.006387 0 5.368936 0.113279 -1.337579 0 3.970221 0.885136 -2.137288 0 4.125482 -1.222938 1.10465 0 3.696215 -1.203622 2.110452 0 5.211868 -1.103831 1.171149 0 3.892569 -2.186078 0.641599 0 -2.044829 3.416923 0.495277 0 -1.59928 4.327744 0.882123 0 -3.967182 2.222191 -0.38218 0 -5.013642 2.217641 -0.674867 0 -0.706767 -2.484236 -1.095957 0 -0.133909 -2.06699 -1.929487 0 0.00225 -2.877109 -0.358825 0 -1.286416 -3.32095 -1.491104