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) 460.1323109999999 1 1 AuxInfo=1/0/N:41,15,19,47,37,4,3,39,7,9,8,2,1,12,14,45;24,28,32,23;36/E:(2,3);(1,2,3);/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,16.3;;/rA:50nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHHO3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;s14;s45;s45;s47;s47;s47;/rC:2.1361,-1.9348,.3416;.8353,-1.6286,-.1157;.0132,-2.6962,-.5217;1.7426,-4.3047,.0016;-.9889,-2.4804,-.885;2.0949,-5.3315,.0491;.3766,-.2163,-.1404;1.2991,.7855,-.1966;3.004,-.7773,.7534;2.7088,-.4334,1.7557;4.0517,-1.0829,.8061;2.7989,.3822,-.2438;2.98,-.0159,-1.2585;3.8418,1.5004,-.0524;3.9879,2.0321,1.3583;4.7165,2.8447,1.414;4.2605,1.2446,2.0636;3.0185,2.4305,1.6685;3.8936,2.5704,-1.1293;4.8593,3.0828,-1.1254;3.1379,3.3302,-.9316;3.7096,2.1523,-2.1234;-4.0075,.4847,.1074;-4.5355,1.5034,1.5446;-5.6241,1.6218,1.5533;-4.0636,2.4886,1.4869;-4.216,1.0174,2.471;-4.7461,1.3445,-1.3412;-5.8251,1.4725,-1.2048;-4.5617,.7574,-2.2455;-4.2763,2.3253,-1.4599;-5.0031,-1.053,.2662;-4.6987,-1.5917,1.1683;-4.823,-1.6948,-.6011;-6.0705,-.8153,.3268;-1.683,.1314,-.0444;.4599,-4.0174,-.4715;-.1951,-4.8214,-.7971;2.5755,-3.2576,.4059;3.5794,-3.4699,.768;.8883,2.2339,-.3302;-.1901,2.3272,-.1776;1.3773,2.8979,.3926;1.1086,2.6266,-1.3321;5.2157,.6551,-.2979;5.2213,.3376,-1.2244;6.5388,1.1933,.0696;6.5565,1.2445,1.1543;7.2639,.4663,-.2928;6.6901,2.171,-.3871;/R:/0/N:41,15,19,47,24,28,32,4,37,39,3,9,8,1,2,12,7,14,36,45,23/E:(2,3)(5,6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.2,20.3,21.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-112277.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 45 46 47 48 49 50 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 1 1 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 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 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 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 1 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 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 7 8 9 12 14 15 19 24 28 32 37 39 41 47 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 42 43 44 46 48 49 50 23 45 6-311+G(d,p) 36 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 1 No pseudopotential on this center. 6 1 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 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 15 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 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 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 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. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 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 50 50 50 1.00e+00 60 F Grimme-D3 -0.0577023048 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 0 0 0 0 0 0 460.1323109999999 AuxInfo=1/0/N:41,15,19,47,37,4,3,39,7,9,8,2,1,12,14,45;24,28,32,23;36/E:(2,3);(1,2,3);/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,16.3;;/rA:50nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHHO3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;s14;s45;s45;s47;s47;s47;/rC:2.1361,-1.9348,.3416;.8353,-1.6286,-.1157;.0132,-2.6962,-.5217;1.7426,-4.3047,.0016;-.9889,-2.4803,-.8849;2.0949,-5.3315,.0491;.3766,-.2163,-.1404;1.2991,.7855,-.1967;3.004,-.7773,.7534;2.7088,-.4334,1.7557;4.0517,-1.0829,.806;2.7989,.3823,-.2438;2.98,-.0159,-1.2585;3.8418,1.5004,-.0524;3.9879,2.0321,1.3583;4.7165,2.8447,1.414;4.2605,1.2446,2.0636;3.0185,2.4305,1.6685;3.8936,2.5704,-1.1293;4.8593,3.0828,-1.1254;3.1379,3.3302,-.9317;3.7096,2.1523,-2.1234;-4.0074,.4847,.1073;-4.5355,1.5034,1.5446;-5.6241,1.6218,1.5533;-4.0636,2.4886,1.4869;-4.216,1.0174,2.471;-4.7461,1.3445,-1.3412;-5.8251,1.4725,-1.2048;-4.5617,.7574,-2.2455;-4.2763,2.3253,-1.4599;-5.0031,-1.053,.2662;-4.6987,-1.5917,1.1682;-4.823,-1.6948,-.6011;-6.0705,-.8153,.3268;-1.683,.1314,-.0444;.4599,-4.0174,-.4715;-.1951,-4.8214,-.7971;2.5755,-3.2576,.4059;3.5794,-3.4699,.768;.8883,2.2339,-.3302;-.1901,2.3272,-.1776;1.3773,2.8979,.3926;1.1086,2.6266,-1.3321;5.2157,.6551,-.2979;5.2213,.3376,-1.2244;6.5388,1.1933,.0696;6.5565,1.2445,1.1543;7.2639,.4663,-.2928;6.6901,2.171,-.3871;/R:/0/N:41,15,19,47,24,28,32,4,37,39,3,9,8,1,2,12,7,14,36,45,23/E:(2,3)(5,6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.2,20.3,21.4 0.000000 1.412391 0.000000 2.414975 1.407357 0.000000 2.426286 2.828090 2.419067 0.000000 3.401150 2.155245 1.087502 3.402232 0.000000 3.409511 3.914678 3.406459 1.086595 4.302462 0.000000 2.506284 1.485164 2.535252 4.312874 2.746770 5.399391 0.000000 2.896553 2.459553 3.725781 5.113265 4.046493 6.173372 1.362972 0.000000 1.504120 2.486552 3.775320 3.820763 4.639771 4.697057 2.831422 2.500336 0.000000 2.140509 2.905240 4.192084 4.358567 4.983576 5.223069 3.013573 2.698981 1.100022 0.000000 2.147320 3.390070 4.547079 4.044640 5.497303 4.738405 3.892756 3.474663 1.092655 1.768362 0.000000 2.480012 2.813431 4.161053 4.810729 4.790887 5.764352 2.497278 1.553762 1.543090 2.161321 2.195111 0.000000 2.637140 2.916590 4.065609 4.638187 4.686705 5.545133 2.840430 2.143645 2.151295 3.055016 2.559196 1.104952 0.000000 3.855520 4.339778 5.700054 6.173218 6.314690 7.052406 3.868160 2.645271 2.557226 2.879643 2.730280 1.541000 2.120519 0.000000 4.494333 5.050966 6.456809 6.858348 7.082591 7.714908 4.510347 3.346906 3.037626 2.805840 3.164233 2.588948 3.472438 1.514617 0.000000 5.536443 6.116741 7.521379 7.871024 8.135958 8.694013 5.533676 4.302790 4.060626 3.859225 4.029601 3.534091 4.282664 2.173193 1.092854 0.000000 4.193638 4.973572 6.344605 6.433169 7.079942 7.210554 4.698629 3.753651 2.717302 2.306112 2.653683 2.864323 3.776907 2.172169 1.091847 1.786174 0.000000 4.647029 4.942273 6.333461 7.054706 6.833454 7.982695 4.154248 3.023506 3.335857 2.881876 3.762340 2.810817 3.814959 2.122377 1.092999 1.766254 1.762140 0.000000 5.054541 5.292623 6.569936 7.291910 7.029106 8.189183 4.594873 3.284402 3.942455 4.330022 4.137229 2.601994 2.745928 1.518921 2.546848 2.687173 3.476623 2.934813 0.000000 5.894375 6.277673 7.566153 8.096845 8.075136 8.934271 5.652334 4.337672 4.676816 5.028762 4.662138 3.509350 3.626494 2.165753 2.834011 2.554517 3.729236 3.408780 1.093221 0.000000 5.508535 5.527823 6.800669 7.817178 7.127011 8.779128 4.563780 3.224411 4.441707 4.644342 4.830072 3.046010 3.365670 2.148612 2.766071 2.868822 3.818603 2.754031 1.089711 1.749835 0.000000 5.025562 5.156352 6.303787 7.076564 6.713541 7.958270 4.544419 3.375111 4.166121 4.768064 4.377791 2.737773 2.445716 2.175166 3.494804 3.742523 4.319528 3.864403 1.093996 1.784241 1.770410 0.000000 6.606956 5.288498 5.165172 7.484087 4.345975 8.430259 4.446613 5.323720 7.153334 6.976230 8.239884 6.816125 7.137253 7.916312 8.239239 9.131562 8.530187 7.455726 8.264753 9.321414 7.760921 8.204303 0.000000 7.601214 6.435195 6.526621 8.690713 5.860999 9.639188 5.470370 6.131006 7.916520 7.501679 8.998578 7.632024 8.163815 8.528134 8.541780 9.349646 8.815111 7.611672 8.907151 9.893651 8.267338 9.047477 1.839135 0.000000 8.621954 7.421235 7.397943 9.581148 6.652636 10.497298 6.500393 7.189688 8.991065 8.584967 10.074471 8.701255 9.198813 9.601860 9.622701 10.413611 9.904970 8.681110 9.933887 10.918339 9.266331 10.045759 2.448948 1.095061 0.000000 7.701573 6.596900 6.894689 9.059026 6.306317 10.057214 5.447901 5.873072 7.820170 7.380756 8.892551 7.384115 7.963765 8.114250 8.065444 8.787660 8.436324 7.084683 8.376626 9.316342 7.643194 8.577286 2.433516 1.093883 1.786287 0.000000 7.321145 6.261659 6.374419 8.362217 5.823301 9.273668 5.425265 6.130775 7.635422 7.111220 8.691304 7.548652 8.170650 8.457505 8.340991 9.178619 8.489381 7.414807 9.007772 9.978020 8.426553 9.231062 2.431931 1.093876 1.786136 1.776621 0.000000 7.807053 6.441556 6.296795 8.707432 5.380921 9.659241 5.488122 6.177875 8.303786 8.265984 9.375723 7.684795 7.845358 8.685431 9.167434 9.969086 9.629201 8.398001 8.728780 9.763748 8.140440 8.530143 1.839330 2.897792 3.037347 3.126055 3.862738 0.000000 8.796706 7.427299 7.206276 9.596943 6.254309 10.516325 6.515047 7.227878 9.319292 9.231709 10.398340 8.745563 8.930170 9.735391 10.157633 10.948407 10.604470 9.347916 9.780816 10.805335 9.157523 9.602976 2.449797 3.037002 2.769424 3.373475 4.038330 1.095116 0.000000 7.668163 6.273480 5.985617 8.391495 5.009834 9.308535 5.455767 6.208588 8.281752 8.383718 9.321414 7.637046 7.645157 8.716638 9.365198 10.189904 9.830405 8.693564 8.719195 9.768125 8.223622 8.388982 2.432565 3.862920 4.038152 4.144349 4.736314 1.093906 1.786280 0.000000 7.906481 6.600691 6.670486 9.073007 5.850801 10.074490 5.463497 5.920416 8.217495 8.169546 9.279328 7.437191 7.627267 8.280374 8.736385 9.455154 9.298402 7.938017 8.180242 9.172999 7.500545 8.015292 2.432392 3.125640 3.374991 2.958899 4.143238 1.093948 1.786394 1.776831 0.000000 7.193899 5.879193 5.337053 7.493192 4.413211 8.290624 5.459552 6.581185 8.026668 7.878874 9.070998 7.949287 8.193325 9.211646 9.568154 10.534809 9.712129 8.857115 9.707123 10.784647 9.323243 9.586266 1.838761 2.896292 3.032651 3.862107 3.125298 2.897906 3.036070 3.127429 3.862735 0.000000 6.893189 5.681157 5.126188 7.086017 4.332216 7.835296 5.418745 6.594472 7.756727 7.520508 8.772703 7.880596 8.205772 9.164677 9.414097 10.411004 9.440026 8.716862 9.819831 10.884232 9.489247 9.775096 2.431960 3.122150 3.366154 4.141668 2.955883 3.862727 4.036007 4.146124 4.735848 1.093879 0.000000 7.026758 5.679485 4.939366 7.090929 3.923996 7.842527 5.425266 6.617757 7.996108 7.992089 9.006387 7.907849 8.008564 9.251423 9.765286 10.755028 9.912165 9.146504 9.718507 10.809549 9.419889 9.482771 2.432499 3.862065 4.035253 4.736795 4.142766 3.129084 3.376478 2.963998 4.147010 1.093879 1.776750 0.000000 8.282631 6.967628 6.424078 8.563036 5.483011 9.335236 6.491676 7.559561 9.084581 8.903010 10.137096 8.968008 9.222997 10.186265 10.504430 11.442817 10.676600 9.744002 10.623860 11.694617 10.176567 10.510056 2.448310 3.035748 2.764601 4.035972 3.375702 3.033354 2.764105 3.371463 4.034241 1.095191 1.786756 1.786331 0.000000 4.359369 3.073274 3.331732 5.604977 2.830119 6.642631 2.090970 3.056792 4.840515 4.779926 5.923299 4.493344 4.820749 5.691942 6.143285 7.102393 6.403842 5.506796 6.182600 7.258184 5.853236 6.122677 2.355982 3.541716 4.506182 3.683501 3.678090 3.540528 4.505742 3.677349 3.679894 3.538688 3.678826 3.674791 4.503753 0.000000 2.794332 2.444155 1.395560 1.397036 2.152313 2.161271 3.816404 4.883379 4.297766 4.781548 4.810921 4.987950 4.794017 6.485328 7.238228 8.292360 6.968502 7.259597 7.458019 8.378283 7.833904 7.166268 6.368711 7.713463 8.539020 8.162407 7.474697 7.523879 8.377232 7.152714 7.977360 6.259086 5.931602 5.772326 7.316860 4.689040 0.000000 3.881180 3.423415 2.153004 2.158580 2.473517 2.494044 4.686649 5.833492 5.384429 5.848393 5.880619 6.028875 5.778108 7.537631 8.313448 9.369207 8.051809 8.306387 8.453720 9.387779 8.807602 8.101738 6.595923 8.020333 8.747182 8.580076 7.806381 7.682855 8.454390 7.230993 8.256563 6.200696 5.880181 5.588507 7.199483 5.225956 1.086892 0.000000 1.395405 2.440079 2.782350 1.397704 3.869848 2.158506 3.792561 4.282403 2.540869 3.133032 2.658703 3.704138 3.666434 4.944932 5.557263 6.545125 5.084944 5.843366 6.169240 6.910967 6.745664 6.078736 7.578215 8.633096 9.610350 8.846771 8.286442 8.822592 9.774426 8.607530 9.033146 7.894051 7.501413 7.628533 8.984708 5.461115 2.413125 3.401304 0.000000 2.149778 3.420695 3.870426 2.158279 4.957927 2.487179 4.655028 4.923269 2.753378 3.309660 2.433574 4.058567 4.049215 5.044379 5.548645 6.448610 4.936436 5.994992 6.339002 6.939795 7.023121 6.323466 8.581109 9.549257 10.547344 9.717817 9.154478 9.845871 10.805763 9.655462 10.012986 8.930480 8.497970 8.696310 10.018104 6.428290 3.401136 4.303822 1.088095 0.000000 4.402964 3.868819 5.010843 6.602472 5.104461 7.670351 2.510233 1.511460 3.836395 3.844415 4.722236 2.662024 3.209131 3.055896 3.535444 4.251025 4.252223 2.927740 3.127904 4.137849 2.573755 3.343972 5.217215 5.784934 6.806819 5.280867 5.948158 5.792988 6.812780 5.962387 5.287439 6.772597 6.935025 6.937310 7.625856 3.333734 6.267549 7.153201 5.791834 6.401668 0.000000 4.883179 4.087052 5.039316 6.910087 4.924532 7.995499 2.606145 2.143612 4.550534 4.445461 5.530795 3.566703 4.087575 4.117743 4.461152 5.184265 5.099376 3.703286 4.200224 5.192861 3.556707 4.361760 4.248297 4.746198 5.746394 4.219003 4.993839 4.803752 5.791243 5.084369 4.282615 5.898115 6.123397 6.149724 6.686433 2.658583 6.384596 7.175380 6.259367 6.979254 1.093151 0.000000 4.892154 4.587117 5.830223 7.222428 6.013071 8.267740 3.314217 2.194493 4.035305 3.837742 4.813528 2.958771 3.712802 2.867852 2.914976 3.492339 3.720046 2.130728 2.958877 3.802915 2.244972 3.510775 5.907726 6.183294 7.210790 5.564958 6.256360 6.550959 7.513901 6.842015 5.976866 7.505761 7.594502 7.779753 8.322421 4.148567 7.029235 7.967142 6.271078 6.748256 1.096625 1.762900 0.000000 4.966201 4.434101 5.494474 7.086847 5.538985 8.137040 3.168277 2.171469 4.419118 4.632321 5.195583 3.013061 3.238898 3.221246 3.985204 4.539400 4.834838 3.562312 2.792983 3.783998 2.184799 2.759829 5.730054 6.433657 7.393461 5.892078 6.738277 5.993376 7.030214 6.039852 5.394778 7.310742 7.600652 7.375095 8.132508 3.959446 6.730859 7.580115 6.308468 6.905265 1.098397 1.763276 1.766438 0.000000 4.074335 4.943293 6.192569 6.062309 6.976579 6.760078 4.919478 3.920108 2.837051 3.418575 2.365209 2.432797 2.524141 1.631699 2.479272 2.823912 2.614718 3.441903 2.471282 2.589491 3.445988 2.800364 9.233618 9.959913 11.039122 9.625615 9.836444 10.039941 11.108098 9.969951 9.707586 10.375956 10.270989 10.314498 11.398710 6.923237 6.669360 7.714744 4.772344 4.563895 4.606541 5.659816 4.498891 4.671698 0.000000 4.139309 4.932705 6.068126 5.929136 6.828046 6.597999 4.995292 4.079297 3.173465 3.973352 2.740083 2.613744 2.269253 2.151456 3.326095 3.674487 3.543514 4.195420 2.599474 2.770816 3.658143 2.527199 9.325486 10.208859 11.268833 9.908925 10.157794 10.018782 11.104566 9.845045 9.706207 10.425654 10.385226 10.266745 11.455991 7.007470 6.496431 7.492255 4.752166 4.600191 4.813594 5.859874 4.893464 4.708070 0.979345 0.000000 5.407625 6.366089 7.619854 7.296302 8.430493 7.894371 6.324886 5.262326 4.104382 4.489747 3.450929 3.839695 3.986372 2.717174 2.978501 2.802738 3.028071 4.059519 3.214130 2.796252 4.139444 3.705806 10.570102 11.176375 12.260529 10.774845 11.021068 11.373720 12.432550 11.347678 10.981197 11.760146 11.629484 11.742275 12.770871 8.290928 8.024819 9.070417 5.969195 5.566954 5.759445 6.828291 5.445247 5.788481 1.474911 2.035312 0.000000 5.505238 6.526785 7.820054 7.436078 8.658266 8.023094 6.480844 5.447573 4.107152 4.240446 3.436809 4.100959 4.494598 2.981786 2.694355 2.452246 2.469436 3.766711 3.750127 3.384784 4.515309 4.435281 10.642828 11.101821 12.192915 10.697855 10.855031 11.575175 12.606375 11.636515 11.196000 11.819130 11.607027 11.883296 12.820596 8.400329 8.215793 9.283636 6.056140 5.589034 5.942319 6.961530 5.489748 6.145885 2.062544 2.874597 1.086059 0.000000 5.697540 6.763637 7.913765 7.303026 8.783084 7.774948 6.922766 5.974156 4.559407 5.074908 3.731705 4.466122 4.417826 3.583018 3.988743 3.880607 3.895961 5.072294 4.060254 3.649871 5.062997 4.338956 11.278480 11.986537 13.070710 11.643420 11.820791 12.087604 13.159282 11.989239 11.747085 12.373418 12.225976 12.282446 13.410186 8.956676 8.150514 9.156991 6.028008 5.494950 6.616234 7.683694 6.405789 6.605701 2.056908 2.248722 1.088854 1.788880 0.000000 6.174688 6.984889 8.263728 8.158614 8.991634 8.808666 6.754283 5.569466 4.855998 5.217744 4.355713 4.285061 4.393914 2.945233 3.219860 2.755532 3.573104 4.215863 2.920700 2.174455 3.776023 3.449329 10.840908 11.410089 12.478185 10.920354 11.333258 11.505591 12.561297 11.491441 11.019775 12.147110 12.094681 12.146623 13.124783 8.624766 8.781736 9.821730 6.857709 6.544458 5.802427 6.885181 5.418627 5.679237 2.116522 2.493955 1.089660 1.803407 1.801133 0.000000 0.3714715 0.1131777 0.0917655 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= 664 665 665 665 666 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1254.60914933929 -1255.01182706456 -0.402677725276 -1255.79647086143 -0.784643796866 -1255.85139071222 -0.054919850789 -1255.87623655678 -0.024845844568 -1255.87753126585 -0.001294709064 -1255.87766724225 -0.000135976400 -1255.87767710696 -0.000009864709 -1255.87767851777 -0.000001410816 -1255.87767865676 -0.000000138991 -1255.87767868018 -0.000000023417 -1255.87767868151 -0.000000001331 -1255.87767868156 -0.000000000049 -1255.87767868154 0.000000000023 -1255.87767868168 -0.000000000138 -1255.87767868 15 1.161184251191e+03 -6.970769971816e+03 2.510070187300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1427639 IEndB= 1427639 NGot= 5502926848 MDV= 5501980292 LenX= 5501980292 LenY= 5501515850 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. PT4966.200S 2023-07-18T12:23:22.000 -10.20479 -10.20447 -10.19345 -10.19013 -10.18981 -10.18876 -10.18869 -10.18851 -10.18708 -10.18246 -10.18168 -10.18075 -10.17870 -10.17454 -10.17010 -6.58973 -4.75084 -4.75084 -4.74812 -4.16026 -2.34695 -2.32776 -2.32754 -1.16125 -0.88984 -0.86586 -0.81957 -0.79402 -0.78359 -0.77708 -0.75934 -0.74574 -0.73392 -0.71610 -0.71593 -0.69050 -0.66637 -0.64290 -0.60546 -0.59892 -0.58890 -0.57135 -0.54779 -0.54062 -0.52889 -0.50061 -0.49252 -0.48627 -0.47227 -0.46877 -0.46756 -0.45396 -0.45147 -0.45137 -0.44676 -0.44259 -0.44178 -0.42627 -0.42520 -0.42497 -0.41709 -0.41444 -0.41176 -0.41068 -0.41030 -0.40298 -0.39198 -0.38586 -0.38297 -0.36981 -0.36690 -0.36622 -0.36112 -0.34850 -0.33885 -0.32959 -0.31167 -0.30242 -0.30093 -0.28500 -0.27291 -0.25968 -0.24751 -0.22028 -0.04947 -0.04062 -0.02825 -0.02446 -0.02300 -0.01476 -0.01360 -0.00277 0.00302 0.00559 0.01371 0.01749 0.02459 0.02557 0.02935 0.03078 0.03204 0.03373 0.03553 0.04048 0.04225 0.04320 0.04650 0.04813 0.05090 0.05434 0.05546 0.06104 0.06443 0.06840 0.06984 0.07325 0.07672 0.07823 0.08300 0.08367 0.08865 0.09037 0.09255 0.09531 0.09929 0.10084 0.10170 0.10370 0.10544 0.10692 0.11186 0.11278 0.11790 0.11917 0.12419 0.12643 0.12759 0.12978 0.13147 0.13549 0.13593 0.14006 0.14122 0.14305 0.14635 0.14765 0.14930 0.15201 0.15572 0.15746 0.15898 0.16296 0.16619 0.16801 0.17147 0.17391 0.17719 0.17865 0.18166 0.18673 0.18903 0.18980 0.19314 0.19664 0.19754 0.20011 0.20114 0.20748 0.21067 0.21129 0.21353 0.21669 0.21955 0.22384 0.22460 0.22707 0.23014 0.23494 0.23718 0.24195 0.24558 0.24673 0.24808 0.24930 0.25552 0.26053 0.26230 0.26539 0.26770 0.27084 0.27230 0.27814 0.28077 0.28283 0.28409 0.28582 0.28915 0.29070 0.29201 0.29637 0.30025 0.30191 0.30955 0.31297 0.31622 0.31828 0.32114 0.32211 0.32744 0.33358 0.33672 0.34129 0.34380 0.34970 0.35205 0.35566 0.36560 0.36890 0.37804 0.37956 0.38436 0.39067 0.39784 0.40430 0.40508 0.41622 0.42555 0.42957 0.43384 0.43792 0.45353 0.46218 0.47238 0.47544 0.48697 0.49202 0.49762 0.50187 0.50298 0.51156 0.51762 0.51908 0.52018 0.52936 0.53128 0.53600 0.54009 0.54103 0.54714 0.55340 0.55478 0.56276 0.56542 0.56705 0.57720 0.58261 0.58725 0.59279 0.60119 0.60719 0.61033 0.61230 0.61571 0.62300 0.62854 0.63139 0.63336 0.63928 0.64239 0.64687 0.64931 0.65119 0.65621 0.65986 0.66356 0.66886 0.67374 0.67464 0.68289 0.68655 0.68710 0.69085 0.69552 0.69853 0.70091 0.70648 0.71037 0.71630 0.71993 0.72270 0.72851 0.73216 0.73826 0.74414 0.74674 0.74921 0.75602 0.75804 0.76499 0.77010 0.77895 0.78398 0.78924 0.79317 0.80524 0.80560 0.81122 0.82743 0.83062 0.83510 0.84342 0.85536 0.86300 0.86768 0.87195 0.87849 0.89972 0.90363 0.91273 0.91512 0.92664 0.93398 0.93875 0.94494 0.94967 0.96138 0.96430 0.97243 0.97724 0.97999 0.98898 0.99403 1.00986 1.02051 1.02769 1.03902 1.03978 1.05385 1.06048 1.06935 1.07385 1.07885 1.09478 1.10150 1.11167 1.12121 1.12708 1.14202 1.15795 1.16869 1.17518 1.19288 1.20783 1.22386 1.23131 1.23565 1.23819 1.27014 1.28882 1.29865 1.31989 1.32500 1.33422 1.34358 1.37148 1.38486 1.39063 1.39790 1.41484 1.41938 1.42975 1.43422 1.43642 1.43861 1.44082 1.44613 1.45812 1.46542 1.47935 1.48859 1.50126 1.50238 1.50278 1.50961 1.51554 1.53044 1.54236 1.54663 1.55569 1.55931 1.56168 1.56445 1.56614 1.56693 1.56838 1.56912 1.57940 1.58217 1.58395 1.58724 1.59140 1.59287 1.60219 1.60838 1.61644 1.62049 1.62523 1.63363 1.63897 1.65121 1.65610 1.66039 1.66538 1.67179 1.68154 1.68809 1.69681 1.70353 1.71943 1.72211 1.72291 1.72839 1.73929 1.74337 1.74703 1.74884 1.75357 1.76525 1.77580 1.77945 1.79470 1.79653 1.80666 1.81102 1.81607 1.82545 1.83012 1.83978 1.85117 1.87000 1.88639 1.89690 1.90003 1.90589 1.91196 1.91995 1.93768 1.93929 1.95403 1.95659 1.96016 1.96480 1.96937 1.98407 1.98569 2.00310 2.01139 2.01760 2.02015 2.03416 2.03624 2.03772 2.04205 2.05907 2.08127 2.10212 2.11554 2.11908 2.14110 2.14401 2.16097 2.16475 2.16766 2.17245 2.17608 2.19778 2.19876 2.22152 2.22563 2.23131 2.24462 2.25674 2.25974 2.29459 2.30370 2.31594 2.32694 2.33270 2.34722 2.37306 2.37591 2.39992 2.40446 2.42413 2.42937 2.43228 2.43652 2.43966 2.44135 2.45562 2.46286 2.47106 2.47571 2.48196 2.48538 2.48641 2.49569 2.50086 2.50605 2.51149 2.51716 2.52276 2.52331 2.52759 2.54845 2.55295 2.56686 2.57180 2.57279 2.57607 2.58867 2.59708 2.61338 2.62338 2.62925 2.64722 2.65478 2.65804 2.66166 2.66965 2.67687 2.68956 2.69084 2.69474 2.69970 2.71452 2.71919 2.73143 2.74204 2.74350 2.76473 2.77764 2.78441 2.79214 2.80518 2.81784 2.82206 2.83363 2.83679 2.85337 2.85691 2.87302 2.88396 2.89786 2.92484 2.93111 2.93171 2.94072 2.95085 2.95757 2.96536 2.97887 2.99749 3.04245 3.04962 3.08330 3.08939 3.10549 3.12447 3.13728 3.15425 3.16873 3.18225 3.21578 3.22685 3.26091 3.27741 3.28316 3.28507 3.32032 3.37071 3.39957 3.43824 3.49060 3.50756 3.53870 3.58203 3.63600 3.69892 3.70843 3.72248 3.72605 3.73946 3.74718 3.74773 3.75000 3.75570 3.76460 3.77223 3.78308 3.78990 3.81334 3.81971 3.83844 3.85381 3.87084 3.95608 3.98986 4.03026 4.04864 4.09091 4.17674 4.23356 4.24066 4.32876 4.38446 4.52895 4.84560 5.07648 5.37388 5.48925 7.18867 14.00401 14.01807 14.10604 23.57276 23.69507 23.72060 23.82330 23.87168 23.91300 23.91650 23.91969 23.92409 23.94643 23.95363 23.95883 23.96359 23.96936 24.04473 24.08546 24.14911 24.17274 43.75412 43.86013 44.06484 49.83768 88.07713 163.36511 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 45 46 47 48 49 50 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H H H O H C H H H 0.385673 0.933170 -0.165365 -0.360235 0.139720 0.139919 -0.022266 -0.911855 -0.928819 0.186063 0.157730 0.914885 0.167293 -0.805732 -0.437152 0.200185 0.208815 0.203832 -0.481147 0.170535 0.199517 0.189830 0.601823 -0.696868 0.181394 0.201898 0.203540 -0.714947 0.183773 0.203509 0.201451 -0.682091 0.204450 0.204073 0.181036 0.202601 -0.394912 0.138342 -0.368672 0.125913 -0.299152 0.161446 0.144630 0.170193 -0.009913 0.335552 -0.185212 0.212946 0.211059 0.197542 1.00000 13.6473 7.8218 -0.9830 15.7606 17.3590 -136.1912 -148.0719 23.4760 -6.9007 0.1544 106.3270 -47.2232 -59.1039 23.4760 -6.9007 0.1544 365.6343 53.5764 -0.5143 -12.5357 174.1696 -29.4676 -38.6447 30.8187 -4.6200 -8.8204 -4915.1385 -3292.9525 -650.0093 606.0262 -220.4700 10.6213 18.8697 -15.4527 -1.4095 -1992.8011 -1673.9432 -727.0056 -12.8943 20.9898 21.6017 GINC-KIMIK6007 EGARCIA 2023-07-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1255.8776787 RMSD=4.731e-09 Dipole=4.3971884,3.161062,-0.3931209 Quadrupole=79.0515385,-35.1092677,-43.9422707,17.4538346,-5.130504,0.1147601 PG=C01 [X(C18H29Au1O1P1)] 0 2.136123 -1.934759 0.34159 0 0.83534 -1.628613 -0.115671 0 0.013161 -2.696227 -0.52172 0 1.742586 -4.304661 0.00165 0 -0.988898 -2.480347 -0.884948 0 2.094915 -5.331452 0.049116 0 0.376575 -0.216298 -0.140428 0 1.299067 0.785471 -0.196651 0 3.003987 -0.777339 0.753377 0 2.708806 -0.433366 1.755674 0 4.051732 -1.082875 0.806047 0 2.798856 0.382252 -0.243818 0 2.979991 -0.015884 -1.258508 0 3.8418 1.500423 -0.052399 0 3.987896 2.032144 1.358272 0 4.716544 2.844727 1.414038 0 4.260543 1.244561 2.063613 0 3.018519 2.430494 1.668549 0 3.893609 2.570372 -1.129268 0 4.85927 3.082832 -1.12535 0 3.137865 3.330155 -0.931654 0 3.709635 2.152335 -2.123363 0 -4.007447 0.484651 0.107347 0 -4.535468 1.50342 1.544609 0 -5.624075 1.621818 1.553277 0 -4.063595 2.4886 1.486852 0 -4.216012 1.017362 2.471032 0 -4.746071 1.34455 -1.34115 0 -5.825104 1.472523 -1.204803 0 -4.561651 0.757367 -2.245493 0 -4.276275 2.325325 -1.459874 0 -5.003136 -1.053017 0.266162 0 -4.698712 -1.591661 1.168248 0 -4.822971 -1.6948 -0.601148 0 -6.070495 -0.815304 0.326833 0 -1.683047 0.131405 -0.044423 0 0.459873 -4.017405 -0.471469 0 -0.195059 -4.82137 -0.797106 0 2.575537 -3.257608 0.405939 0 3.579429 -3.469874 0.768009 0 0.888269 2.23389 -0.330211 0 -0.190142 2.327212 -0.17757 0 1.377344 2.897924 0.392597 0 1.108566 2.626618 -1.332064 0 5.215697 0.65511 -0.29795 0 5.221291 0.337553 -1.224364 0 6.538805 1.19331 0.069595 0 6.556468 1.2445 1.154303 0 7.263918 0.466334 -0.292785 0 6.690076 2.170999 -0.387133