Gaussian 09 12-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB97D GenECP SP #p b97d genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999998 1 1 AuxInfo=1/0/N:26,30,7,41,10,3,37,39,4,2,35,36,6,34;12,13,14,11;1/E:(1,2)(7,8)(11,12);(1,2,3);/CRV:4.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;;/rA:44AuC3C3C3HC3CHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1s2;;s4;s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5983.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p b97d genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldisp 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=-42,124=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 44 197 12 12 12 1 12 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 1 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 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) 2 3 4 6 7 10 12 13 14 26 30 34 35 36 37 39 41 5 8 9 15 16 17 18 19 20 21 22 23 24 25 27 28 29 31 32 33 38 40 42 43 44 11 6-311+G(d,p) 1 SDD 1 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 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 15 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 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 1 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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 6 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 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 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= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 -0.0749319854 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 0 432.1222109999998 AuxInfo=1/0/N:26,30,7,41,10,3,37,39,4,2,35,36,6,34;12,13,14,11;1/E:(1,2)(7,8)(11,12);(1,2,3);/CRV:4.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;;/rA:44AuC3C3C3HC3CHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1s2;;s4;s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300388 0.000000 2.237458 1.254420 0.000000 4.049145 3.523684 2.933825 0.000000 4.870990 3.856259 3.357825 1.100761 0.000000 4.015875 3.788428 3.543535 1.353934 2.102930 0.000000 3.249730 2.687370 1.477302 2.540441 2.883107 3.592798 0.000000 3.465023 3.367929 2.136087 3.490039 3.894786 4.509439 1.103838 0.000000 4.189692 3.066093 2.088659 2.837523 2.741419 4.040770 1.107033 1.782904 0.000000 3.630154 3.538054 2.508282 1.506317 2.202916 2.570955 1.563343 2.202402 2.204676 0.000000 2.303128 4.550651 4.502268 5.753020 6.740861 5.405812 5.261138 5.236384 6.306202 5.284931 0.000000 3.442204 5.621647 5.323320 5.694727 6.781304 5.234687 5.698881 5.675623 6.789694 5.232226 1.836492 0.000000 3.482876 5.639440 5.472496 7.145667 8.099193 7.017458 6.111023 5.770668 7.139283 6.385363 1.836465 2.932388 0.000000 3.450047 5.296265 5.633902 6.788390 7.723225 6.153317 6.644740 6.796605 7.609427 6.651805 1.838110 2.930703 2.934823 0.000000 3.571108 5.163567 5.590886 6.369959 7.279634 5.560169 6.617814 6.936905 7.537169 6.468922 2.433715 3.145408 3.897618 1.101912 0.000000 4.424248 6.374209 6.642021 7.679240 8.656565 7.006498 7.567125 7.644437 8.570222 7.492252 2.443923 3.084051 3.089252 1.103547 1.803139 0.000000 3.598955 5.178071 5.682463 7.213319 8.065520 6.657163 6.844261 6.990520 7.737228 7.079233 2.436940 3.896369 3.155061 1.101915 1.794652 1.803174 0.000000 3.577863 5.516640 5.296097 5.201180 6.285592 4.532441 5.683395 5.857311 6.726028 5.009201 2.430851 1.101560 3.893548 3.128009 2.943154 3.387029 4.149232 0.000000 4.419047 6.641157 6.388343 6.769880 7.861071 6.253249 6.775598 6.692752 7.872101 6.308427 2.443927 1.103438 3.073397 3.100796 3.433907 2.847720 4.104544 1.803216 0.000000 3.569758 5.687018 5.150250 5.430325 6.513783 5.193000 5.254558 5.093235 6.353436 4.734251 2.434867 1.101754 3.168012 3.896899 4.156804 4.098841 4.766791 1.793942 1.802847 0.000000 3.625357 5.725063 5.326817 6.979492 7.918836 7.031969 5.725364 5.217483 6.752041 6.021416 2.435330 3.153138 1.102016 3.899869 4.765494 4.096111 4.172816 4.174727 3.398205 2.992597 0.000000 4.447930 6.651874 6.509260 7.984594 8.980844 7.749967 7.117788 6.779357 8.168695 7.262981 2.441091 3.082988 1.103298 3.088317 4.092882 2.835964 3.420401 4.080094 2.816206 3.435877 1.802500 0.000000 3.630638 5.533623 5.520929 7.555556 8.431745 7.473776 6.320991 5.984238 7.269937 6.826741 2.433652 3.896264 1.101735 3.150917 4.167934 3.416171 2.973715 4.759566 4.081792 4.182770 1.794677 1.803122 0.000000 4.651561 4.525623 3.428402 2.162234 2.530053 3.328040 2.158424 2.504695 2.469080 1.106784 6.190967 5.971665 7.159711 7.646399 7.491428 8.436325 8.109020 5.781684 7.004119 5.327567 6.669303 8.011095 7.646280 0.000000 3.202577 3.817361 2.827617 2.176206 3.120118 2.759516 2.179761 2.472958 3.096157 1.103862 4.467127 4.215855 5.556359 5.927967 5.807231 6.678277 6.465846 4.051986 5.270110 3.654760 5.181116 6.360020 6.122709 1.777974 0.000000 5.141553 4.531736 4.602053 2.494951 2.658045 1.513731 4.809582 5.821476 5.031774 3.939616 6.506364 6.393507 8.215336 6.924432 6.157804 7.783789 7.363855 5.564193 7.345826 6.504508 8.349122 8.913184 8.604582 4.587838 4.262925 0.000000 5.926140 5.570915 5.582948 3.232854 3.440008 2.174044 5.684935 6.642507 5.950637 4.611979 7.016527 6.646892 8.765451 7.364854 6.529805 8.122608 7.914465 5.713614 7.516267 6.770835 8.909818 9.368853 9.248734 5.135791 4.809519 1.107696 0.000000 4.984208 4.329306 4.689645 3.230056 3.438662 2.169176 5.217136 6.231266 5.482121 4.579080 6.283778 6.371953 8.038170 6.434434 5.595537 7.318363 6.782846 5.534817 7.282227 6.655678 8.309271 8.715695 8.338615 5.377850 4.819805 1.108377 1.772056 0.000000 5.739657 4.722180 4.779573 2.630349 2.315619 2.185768 4.868849 5.935627 4.842950 4.132913 7.342496 7.331217 8.985604 7.827617 7.100898 8.736717 8.183476 6.562107 8.322473 7.365805 9.060530 9.752667 9.311837 4.640590 4.704968 1.103443 1.792194 1.789217 0.000000 3.552963 4.171135 3.957767 2.542737 3.515283 1.512666 4.178195 4.870582 4.920816 3.147079 4.332260 3.902532 6.027481 5.014381 4.407491 5.749310 5.689107 3.087307 4.857430 3.998346 6.135110 6.621098 6.610779 3.974850 2.757522 2.541972 2.814965 2.806967 3.504865 0.000000 3.153031 4.215600 3.753282 2.729880 3.819251 2.197369 3.804485 4.281741 4.702370 2.761360 3.752510 3.154737 5.297066 4.780668 4.391779 5.453858 5.514261 2.526921 4.163474 3.037302 5.271316 5.894776 5.973305 3.546217 2.033190 3.510452 3.808183 3.845500 4.363404 1.101522 0.000000 3.151696 3.852928 3.946184 3.234002 4.131557 2.166981 4.538956 5.233358 5.302600 3.832088 3.817409 3.709101 5.614720 4.178028 3.467317 4.976028 4.786072 2.890471 4.619338 4.081116 5.908254 6.191592 6.096043 4.794343 3.442255 2.851838 3.239519 2.667656 3.851151 1.109234 1.782077 0.000000 4.566003 5.255939 5.056212 3.296475 4.175996 2.167105 5.179209 5.845100 5.885065 3.985073 4.990801 4.229864 6.696682 5.509026 4.804646 6.100858 6.293096 3.255730 5.033664 4.367501 6.832243 7.155359 7.368320 4.643872 3.558310 2.762325 2.578685 3.087563 3.791437 1.107396 1.786802 1.775739 0.000000 3.178053 1.433671 2.684535 4.514442 4.718919 4.498039 4.081097 4.784320 4.302405 4.836335 5.134498 6.372745 6.272803 5.405082 5.162700 6.507584 5.087834 6.188970 7.312364 6.644229 6.566519 7.220488 6.013253 5.835993 5.115155 4.840905 5.880544 4.332856 4.998343 4.863539 5.137268 4.291922 5.860110 0.000000 4.205509 2.476709 3.604073 5.742154 5.810393 5.857608 4.939027 5.505012 4.983392 5.951686 6.070006 7.498463 6.932697 6.254343 6.143631 7.330573 5.722733 7.427955 8.388532 7.765338 7.229840 7.898248 6.466884 6.876114 6.294063 6.136390 7.193894 5.605855 6.162248 6.273973 6.498537 5.692844 7.276570 1.416644 0.000000 3.649358 2.459938 3.608991 4.641741 4.894997 4.222009 4.924035 5.738258 5.214648 5.295130 5.247186 6.316180 6.650689 5.150395 4.644249 6.222934 4.920607 5.929235 7.199383 6.756399 7.094550 7.471755 6.492801 6.338155 5.487609 4.229994 5.165176 3.462548 4.522703 4.472203 4.997319 3.723904 5.309899 1.419252 2.458312 0.000000 5.324245 3.749925 4.940394 6.815257 6.830111 6.761226 6.284062 6.894086 6.292420 7.198984 6.955343 8.422958 7.846802 6.801216 6.607439 7.838204 6.156523 8.288627 9.244407 8.817676 8.277719 8.731692 7.309460 8.142531 7.532978 6.786829 7.792324 6.087575 6.793182 7.153139 7.510030 6.452444 8.070629 2.433103 1.400704 2.819032 0.000000 4.405812 2.702900 3.568297 6.022869 6.055910 6.353490 4.769703 5.173095 4.729286 6.001878 6.333438 7.804558 6.960903 6.736175 6.771794 7.790975 6.184594 7.857340 8.703188 7.953641 7.131215 7.979705 6.432420 6.836564 6.382419 6.793249 7.877128 6.394759 6.760271 6.808585 6.890936 6.333348 7.864414 2.175969 1.094197 3.446293 2.176308 0.000000 4.898818 3.739936 4.944451 5.925614 6.077838 5.417757 6.272857 7.080450 6.476968 6.670623 6.253048 7.395524 7.597945 5.807181 5.250800 6.818382 5.421834 6.985293 8.185951 7.947897 8.158237 8.347754 7.329667 7.697275 6.877956 5.143383 5.986571 4.216033 5.364469 5.651336 6.265310 4.818505 6.367897 2.436964 2.824570 1.399189 2.441809 3.918692 0.000000 3.410509 2.665499 3.565820 4.000726 4.390641 3.344148 4.730772 5.591718 5.139995 4.782227 4.858682 5.655939 6.450839 4.808098 4.156671 5.845043 4.812444 5.130001 6.552468 6.106200 6.879927 7.212905 6.473309 5.835347 4.882930 3.346780 4.209935 2.557869 3.835819 3.478253 4.114053 2.706007 4.251028 2.173089 3.442801 1.094900 3.913735 4.339117 2.178676 0.000000 5.612294 4.240193 5.488759 6.894880 6.947015 6.577758 6.852593 7.577891 6.938403 7.508083 7.035899 8.378235 8.147834 6.600457 6.211995 7.604126 6.018544 8.095535 9.154092 8.899285 8.697191 8.937496 7.704014 8.502549 7.784705 6.364307 7.267762 5.502328 6.449117 6.891275 7.412116 6.088567 7.680072 2.806725 2.434983 2.431227 1.407012 3.432544 1.407556 3.432393 0.000000 6.205218 4.635327 5.757972 7.774062 7.731634 7.800575 7.053230 7.586142 6.982157 8.086866 7.796874 9.344939 8.523025 7.630128 7.518438 8.634709 6.893296 9.275855 10.141047 9.723824 8.940441 9.407717 7.882854 8.988413 8.451261 7.828675 8.844405 7.146535 7.772631 8.220384 8.539385 7.530805 9.153086 3.425704 2.162413 3.913667 1.094647 2.504787 3.433197 5.008381 2.173147 0.000000 5.547438 4.620011 5.763003 6.346748 6.519662 5.636345 7.034091 7.883876 7.274180 7.235933 6.656950 7.645654 8.112818 5.997052 5.287578 6.929569 5.693728 7.118782 8.370775 8.285111 8.743111 8.767167 7.916470 8.260573 7.391715 5.142445 5.831798 4.099769 5.435110 5.779674 6.515441 4.898301 6.332150 3.429949 3.919228 2.162474 3.433860 5.013358 1.094666 2.510718 2.174804 4.337294 0.000000 6.642715 5.335075 6.583226 7.899891 7.916484 7.518753 7.940314 8.669823 7.997827 8.573850 7.925980 9.275212 9.012520 7.311550 6.894888 8.255793 6.674382 8.969759 9.996340 9.857129 9.623721 9.746619 8.525685 9.564533 8.849490 7.172307 8.013571 6.248388 7.234900 7.814926 8.388174 6.973693 8.537279 3.901629 3.424487 3.421529 2.170365 4.335483 2.171008 4.337517 1.094905 2.500330 2.502902 0.000000 0.2912978 0.2132510 0.1655879 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= 601 601 601 601 601 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1138.76221692927 -1138.65824831529 0.103968613974 -1139.66954287694 -1.011294561648 -1139.80166081087 -0.132117933926 -1139.81510216174 -0.013441350869 -1139.81844676535 -0.003344603612 -1139.81938627697 -0.000939511626 -1139.81950955155 -0.000123274574 -1139.81952960053 -0.000020048982 -1139.81953142406 -0.000001823536 -1139.81953155286 -0.000000128794 -1139.81953158754 -0.000000034679 -1139.81953159072 -0.000000003186 -1139.81953159088 -0.000000000152 -1139.81953159090 -0.000000000023 -1139.81953159102 -0.000000000119 -1139.81953159 16 1.045634378699e+03 -6.088231509152e+03 2.163877857464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1149599 IEndB= 1149599 NGot= 2952790016 MDV= 2952030990 LenX= 2952030990 LenY= 2951657058 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. PT3537.600S 2023-07-12T18:34:47.000 -9.94219 -9.94184 -9.93690 -9.93639 -9.93576 -9.93542 -9.93505 -9.93482 -9.92823 -9.92371 -9.90936 -9.90704 -9.90524 -6.41549 -4.63875 -4.63869 -4.63720 -4.05708 -2.28529 -2.26302 -2.25769 -0.81811 -0.78066 -0.75330 -0.74015 -0.73009 -0.70827 -0.69809 -0.66384 -0.66346 -0.64449 -0.63640 -0.59610 -0.57681 -0.57392 -0.53493 -0.51434 -0.48153 -0.46853 -0.45256 -0.44307 -0.43771 -0.42869 -0.41833 -0.41797 -0.41589 -0.41225 -0.40483 -0.39810 -0.39706 -0.39242 -0.39187 -0.38684 -0.37789 -0.37217 -0.36340 -0.35108 -0.34979 -0.34921 -0.34396 -0.34203 -0.33586 -0.33573 -0.32815 -0.32405 -0.32173 -0.30785 -0.30180 -0.29790 -0.29306 -0.26639 -0.26363 -0.25655 -0.24344 -0.22025 -0.11161 -0.07072 -0.05990 -0.04914 -0.04107 -0.03576 -0.02736 -0.02542 -0.01501 -0.00556 -0.00390 -0.00322 0.00688 0.01144 0.01356 0.01573 0.01779 0.02012 0.02202 0.02769 0.03028 0.03256 0.03486 0.04078 0.04111 0.04526 0.04728 0.05211 0.05583 0.05863 0.06279 0.06421 0.06606 0.06847 0.07084 0.07292 0.07614 0.07628 0.07854 0.08116 0.08176 0.08633 0.09059 0.09356 0.09456 0.09845 0.10175 0.10540 0.10913 0.11448 0.11825 0.11853 0.11927 0.12061 0.12352 0.12594 0.12882 0.13289 0.13518 0.13568 0.14090 0.14399 0.14704 0.14934 0.15513 0.15606 0.15867 0.15967 0.16212 0.16374 0.16630 0.16981 0.17162 0.17336 0.17574 0.17831 0.18263 0.18594 0.18673 0.18862 0.19144 0.19490 0.19768 0.19863 0.20063 0.20506 0.20808 0.21053 0.21420 0.21517 0.21675 0.21889 0.22298 0.22475 0.22565 0.22631 0.23137 0.23619 0.23814 0.24367 0.24474 0.25014 0.25225 0.25930 0.26081 0.26181 0.26529 0.26591 0.27503 0.27557 0.27754 0.28257 0.28501 0.28713 0.29175 0.29821 0.30080 0.30366 0.31145 0.31798 0.32056 0.32683 0.33082 0.33524 0.34101 0.34338 0.35193 0.35948 0.37391 0.37748 0.38490 0.39526 0.40640 0.41452 0.43023 0.43550 0.43941 0.44743 0.45638 0.45889 0.47048 0.47434 0.48018 0.48426 0.48645 0.48842 0.49545 0.49836 0.50093 0.50420 0.50912 0.52107 0.52328 0.53010 0.53303 0.53603 0.54242 0.54950 0.55339 0.55915 0.56609 0.56891 0.57446 0.58008 0.58072 0.58488 0.59271 0.59664 0.60179 0.60692 0.61075 0.61497 0.62023 0.62478 0.62606 0.63004 0.63612 0.63989 0.64212 0.64680 0.64942 0.65139 0.65317 0.65684 0.66584 0.66612 0.67218 0.67326 0.68040 0.68497 0.68899 0.69825 0.70658 0.70866 0.71451 0.71563 0.72174 0.72577 0.72940 0.73338 0.74362 0.74532 0.75238 0.76165 0.76714 0.76848 0.77812 0.78732 0.78879 0.79397 0.80025 0.80254 0.81123 0.81677 0.82498 0.83705 0.84443 0.84720 0.85335 0.87777 0.88579 0.89637 0.90047 0.90743 0.91964 0.92460 0.93100 0.93747 0.94386 0.94799 0.95233 0.95699 0.97117 0.97327 0.98027 0.98873 1.00267 1.00831 1.01217 1.01933 1.02291 1.04049 1.04908 1.04955 1.06649 1.07795 1.09837 1.11361 1.13052 1.14732 1.15897 1.17210 1.18049 1.18853 1.23508 1.25402 1.26331 1.27685 1.31319 1.32343 1.33878 1.35014 1.35471 1.35903 1.36128 1.36982 1.37556 1.38142 1.38639 1.39603 1.40738 1.41411 1.41772 1.42457 1.43202 1.44461 1.45890 1.46730 1.47309 1.48251 1.48607 1.48749 1.49264 1.49485 1.49880 1.50017 1.50434 1.51467 1.51957 1.52630 1.53865 1.54227 1.54525 1.55148 1.55823 1.56774 1.57290 1.57446 1.57858 1.58270 1.59090 1.60410 1.61148 1.62175 1.63446 1.64330 1.64587 1.64979 1.65568 1.66259 1.66849 1.67121 1.68235 1.68530 1.69295 1.69792 1.70297 1.72317 1.73086 1.74296 1.74651 1.74702 1.74983 1.76366 1.77653 1.79225 1.80593 1.81894 1.82835 1.83627 1.84443 1.85671 1.86433 1.86661 1.87996 1.88250 1.89184 1.90045 1.90847 1.91237 1.93021 1.93132 1.93975 1.94704 1.95530 1.97446 1.98206 1.99403 2.00275 2.02824 2.04399 2.04993 2.06287 2.07983 2.08008 2.09053 2.09899 2.12146 2.13987 2.14081 2.15104 2.17101 2.19501 2.20638 2.22069 2.22601 2.23937 2.26418 2.29009 2.30689 2.32100 2.32788 2.34853 2.35136 2.35687 2.36151 2.36849 2.37300 2.37674 2.39877 2.40615 2.40789 2.41496 2.42124 2.42632 2.43239 2.43986 2.44712 2.44988 2.45817 2.48192 2.48385 2.49231 2.49668 2.50169 2.50808 2.54051 2.54819 2.55698 2.57179 2.58319 2.58541 2.59304 2.60594 2.60756 2.61521 2.61807 2.62370 2.63001 2.63874 2.64461 2.65998 2.66626 2.67941 2.68965 2.69650 2.71026 2.72175 2.73477 2.75068 2.75873 2.76124 2.77792 2.78162 2.79084 2.81315 2.83276 2.83930 2.84946 2.86388 2.87400 2.88256 2.89226 2.90025 2.91985 2.96649 2.97207 2.98544 3.00090 3.01599 3.03002 3.04831 3.07858 3.08327 3.10276 3.12493 3.17729 3.19255 3.20079 3.21864 3.24898 3.27959 3.34478 3.37909 3.39924 3.41869 3.47970 3.56534 3.59395 3.59657 3.61604 3.62053 3.64367 3.64783 3.65657 3.66268 3.67596 3.71295 3.72144 3.73838 3.77100 3.83128 3.87399 3.92210 3.95723 4.04681 4.04856 4.09264 4.16291 4.23562 4.34573 4.70328 7.03178 13.73633 13.74815 13.80371 23.40269 23.54862 23.56370 23.67673 23.73470 23.73515 23.74398 23.74865 23.75452 23.76961 23.79147 23.80906 23.84240 23.89022 23.97301 24.04887 24.61796 44.12591 44.19628 44.29621 88.95722 162.90138 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 Au C C C H C C H H C P C C C H H H H H H H H H H H C H H H C H H H C C C C H C H C H H H 0.748279 0.617583 0.238073 -0.402209 0.135490 0.715014 -1.030659 0.208684 0.213776 -0.068191 0.301460 -0.807206 -0.667704 -0.789673 0.235687 0.219412 0.237045 0.240459 0.219770 0.241265 0.229456 0.211008 0.229407 0.185310 0.152240 -0.638465 0.169024 0.160687 0.157608 -0.904890 0.155806 0.173893 0.169082 0.622236 -0.440086 -0.481986 -0.116503 0.160699 -0.436401 0.164438 -0.208784 0.159904 0.158629 0.161333 1.00000 1.5505 -0.3476 4.6177 4.8834 -109.1170 -116.0639 -112.2255 -7.0252 -2.0990 10.8941 3.3518 -3.5951 0.2433 -7.0252 -2.0990 10.8941 -226.0114 173.6400 203.1958 -71.9762 19.8531 40.3121 -134.9948 91.2139 52.0717 -17.2460 -3219.9892 -2555.3800 -3615.2158 605.7313 297.4724 682.3061 -266.9896 324.8137 -184.8888 -913.3446 -1324.5417 -1089.2556 -90.0744 129.6066 367.6000 GINC-KIMIK6003 EGARCIA 2023-07-12T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1139.8195316 RMSD=6.351e-09 Dipole=-0.945818,0.7937857,2.4325644 Quadrupole=2.4919625,-2.6728606,0.1808981,-5.2230783,-1.5605508,8.0995273 PG=C01 [X(C17H25Au1P1)] 0 -0.012162 -0.698045 0.534831 0 0.954948 -2.102835 -1.008882 0 -0.262119 -1.975728 -1.284857 0 -0.48738 0.022346 -3.421276 0 -0.254612 -0.55664 -4.328066 0 0.365553 1.015954 -3.077203 0 -1.493747 -1.897849 -2.096921 0 -2.374695 -2.202068 -1.505448 0 -1.381499 -2.624422 -2.924577 0 -1.701104 -0.457997 -2.669521 0 -0.316775 0.773801 2.279904 0 -1.199549 2.295049 1.751494 0 -1.287939 0.087022 3.67911 0 1.275621 1.343851 2.999603 0 1.876473 1.826426 2.212006 0 1.082276 2.063773 3.813327 0 1.829935 0.477253 3.394521 0 -0.608259 2.802514 0.972848 0 -1.336537 2.969538 2.613976 0 -2.182057 2.021273 1.334856 0 -2.284044 -0.216888 3.318759 0 -1.396085 0.85063 4.46808 0 -0.767593 -0.795349 4.084674 0 -2.582185 -0.506841 -3.337564 0 -1.964227 0.214289 -1.83447 0 1.588759 1.31386 -3.91768 0 1.573239 2.357309 -4.289114 0 2.512654 1.214586 -3.313477 0 1.675264 0.638371 -4.785907 0 0.209718 1.910405 -1.867314 0 -0.732332 1.747817 -1.320087 0 1.041838 1.746438 -1.152407 0 0.254282 2.977026 -2.161693 0 2.358544 -2.324899 -0.819096 0 2.847236 -3.61041 -0.479209 0 3.258927 -1.241097 -0.98927 0 4.225793 -3.804323 -0.32445 0 2.143875 -4.43794 -0.346004 0 4.632968 -1.449845 -0.827515 0 2.860716 -0.254774 -1.248888 0 5.117127 -2.729242 -0.495933 0 4.606939 -4.797625 -0.066901 0 5.32879 -0.61561 -0.962336 0 6.193102 -2.888893 -0.371009