Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 49 49 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 308.2514999999999 0 1 AuxInfo=1/0/N:46,26,27,33,34,3,7,16,20,4,6,17,19,13,44,2,15,5,18,1,12,14,45,25,32/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.3,17.3,18.3,19.3,22.1,23.1/rA:49nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHNCCHHHHHHHHHC2N1CHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;s18;s32;s32;s33;s33;s34;s34;s27;s26;s1;s34;s33;s12;s44;s12;s46;s46;s46;/rC:-1.1928,.0376,.4667;-.4217,1.3423,.3367;-.0408,2.0161,1.5044;.6972,3.1943,1.4755;1.1015,3.7711,.2482;.6958,3.1047,-.9325;-.0361,1.9224,-.8809;-.3197,1.4647,-1.8229;.9496,3.5067,-1.9058;.9522,3.6658,2.4168;-.3281,1.6097,2.472;-2.5244,-.0003,-.4178;-2.2333,-.2108,-1.8503;-2.0139,-.3514,-2.9808;-.3555,-1.2223,.2895;.6039,-1.3667,-.7211;1.3342,-2.5397,-.8748;1.1353,-3.6468,-.0145;.184,-3.4896,1.0211;-.5373,-2.3084,1.1558;-1.2628,-2.2332,1.9625;.0031,-4.288,1.7303;2.0681,-2.5872,-1.6701;.8047,-.5444,-1.3997;1.8601,4.9291,.2047;2.0575,5.6029,-1.0704;2.058,5.6947,1.4265;1.1098,5.921,-1.5324;2.5809,4.9525,-1.781;1.1103,6.0452,1.8646;2.582,5.0982,2.1825;1.8384,-4.8286,-.1796;2.9534,-4.8701,-1.1136;1.7645,-5.8507,.8536;3.7505,-4.156,-.8534;2.6189,-4.649,-2.134;2.1267,-5.4922,1.83;.735,-6.2052,.9825;2.6778,6.5657,1.2073;2.6779,6.487,-.9157;-1.5913,.016,1.4874;2.3721,-6.7066,.5553;3.3801,-5.8743,-1.1175;-3.338,-1.1511,.0282;-3.9943,-2.0245,.4183;-3.3657,1.2931,-.2402;-3.5597,1.4459,.8248;-2.8059,2.1475,-.623;-4.3173,1.2137,-.7711; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-73928.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 14 12 12 1 1 1 1 1 1 1 1 1 12 14 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 49 1.00e+00 60 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 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. NBasis= 694 RedAO= T EigKep= 1.04D-06 NBF= 694 NBsUse= 688 1.00D-06 EigRej= 6.49D-07 NBFU= 688 Grimme-D3 -0.0533272433 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 308.2514999999999 AuxInfo=1/0/N:46,26,27,33,34,3,7,16,20,4,6,17,19,13,44,2,15,5,18,1,12,14,45,25,32/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.3,17.3,18.3,19.3,22.1,23.1/rA:49nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHNCCHHHHHHHHHC2N1CHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;s18;s32;s32;s33;s33;s34;s34;s27;s26;s1;s34;s33;s12;s44;s12;s46;s46;s46;/rC:-1.1928,.0376,.4667;-.4217,1.3423,.3367;-.0408,2.0161,1.5044;.6972,3.1943,1.4755;1.1015,3.7711,.2482;.6958,3.1047,-.9325;-.0361,1.9224,-.8809;-.3197,1.4647,-1.8229;.9495,3.5067,-1.9058;.9522,3.6658,2.4168;-.3281,1.6097,2.4719;-2.5244,-.0004,-.4178;-2.2333,-.2108,-1.8503;-2.0139,-.3514,-2.9808;-.3555,-1.2223,.2895;.6039,-1.3668,-.7211;1.3342,-2.5397,-.8748;1.1353,-3.6468,-.0145;.184,-3.4896,1.0211;-.5373,-2.3084,1.1558;-1.2628,-2.2332,1.9625;.0031,-4.2879,1.7303;2.0681,-2.5872,-1.6701;.8047,-.5444,-1.3996;1.8601,4.9291,.2047;2.0575,5.6029,-1.0705;2.058,5.6947,1.4265;1.1097,5.921,-1.5324;2.5809,4.9525,-1.781;1.1103,6.0452,1.8646;2.582,5.0982,2.1825;1.8384,-4.8286,-.1796;2.9534,-4.8701,-1.1136;1.7645,-5.8507,.8536;3.7505,-4.156,-.8534;2.6189,-4.649,-2.134;2.1267,-5.4922,1.83;.735,-6.2052,.9825;2.6777,6.5657,1.2074;2.6779,6.487,-.9157;-1.5913,.016,1.4874;2.3721,-6.7066,.5553;3.3801,-5.8744,-1.1175;-3.338,-1.1511,.0282;-3.9944,-2.0245,.4183;-3.3657,1.2931,-.2402;-3.5597,1.4458,.8248;-2.8059,2.1475,-.623;-4.3173,1.2137,-.7711; 0.000000 1.521051 0.000000 2.513633 1.400994 0.000000 3.815028 2.445192 1.390551 0.000000 4.387503 2.868286 2.441899 1.415084 0.000000 3.864143 2.442505 2.768807 2.409706 1.415170 0.000000 2.589634 1.402749 2.387189 2.776409 2.446801 1.391518 0.000000 2.835595 2.165384 3.384177 3.860727 3.410107 2.124590 1.084980 0.000000 4.717224 3.404892 3.851212 3.405051 2.175450 1.083120 2.128791 2.405767 0.000000 4.644041 3.407781 2.130674 1.083144 2.176234 3.405595 3.858869 4.943381 4.325445 0.000000 2.690755 2.153999 1.088037 2.134263 3.414732 3.856659 3.380056 4.297259 4.939145 2.422733 0.000000 1.599048 2.606362 3.732178 4.916219 5.273932 4.502908 3.178503 2.996832 5.155714 5.793255 3.970702 0.000000 2.551988 3.236764 4.584772 5.589609 5.601796 4.518286 3.212134 2.543574 4.894212 6.586568 5.062167 1.476823 0.000000 3.565249 4.050862 5.442034 6.307251 6.093228 4.845939 3.673065 2.740308 4.982223 7.353194 6.034952 2.636837 1.160190 0.000000 1.523079 2.565843 3.473072 4.692638 5.201733 4.617488 3.370550 3.417997 5.374458 5.488901 3.575466 2.587958 3.021209 3.768816 0.000000 2.571220 3.083790 4.100316 5.063320 5.252117 4.477416 3.354645 3.175500 5.027234 5.940853 4.463592 3.427146 3.265098 3.604248 1.400917 0.000000 3.850730 4.429587 5.320490 6.229711 6.414210 5.680735 4.667802 4.435006 6.145702 7.034829 5.584118 4.641788 4.370615 4.520433 2.438532 1.390272 0.000000 4.384786 5.238188 5.979897 7.015180 7.422618 6.827787 5.756610 5.613723 7.401559 7.708311 5.996249 5.181936 5.150056 5.438430 2.862369 2.445436 1.416080 0.000000 3.826752 4.917570 5.531465 6.718958 7.359140 6.896642 5.740711 5.734670 7.622360 7.330557 5.326352 4.645477 4.983796 5.540301 2.442765 2.778160 2.412482 1.415049 0.000000 2.531491 3.743263 4.366877 5.648539 6.361581 5.931576 4.722192 4.812047 6.737872 6.284839 4.138551 3.428125 4.038914 4.808583 1.401186 2.389948 2.771209 2.441000 1.390506 0.000000 2.720122 4.016838 4.445209 5.791078 6.676849 6.380497 5.182545 5.375174 7.266635 6.317463 3.987623 3.499018 4.423696 5.342487 2.155059 3.381877 3.858628 3.414345 2.134896 1.087558 0.000000 4.662346 5.815706 6.308284 7.518701 8.267491 7.888096 6.737090 6.769166 8.652904 8.039500 5.953337 5.420897 5.868973 6.462201 3.406325 3.860541 3.408075 2.176563 1.083060 2.130878 2.424541 0.000000 4.699895 5.066318 5.976307 6.723144 6.711394 5.901325 5.038581 4.705615 6.200192 7.552994 6.364976 5.417678 4.917491 4.835318 3.402473 2.129326 1.083174 2.175697 3.406899 3.853769 4.941258 4.326592 0.000000 2.794961 2.842293 3.962962 4.717677 4.628979 3.680552 2.657305 2.340901 4.085165 5.684415 4.573065 3.513233 3.089276 3.237611 2.158368 1.084868 2.130026 3.413563 3.862564 3.382729 4.293076 4.945003 2.417106 0.000000 5.771925 4.253142 3.713257 2.444779 1.385039 2.444786 3.716772 4.567791 2.703003 2.704386 4.576815 6.626504 6.884572 7.282778 6.538732 6.486351 7.564739 8.609245 8.622665 7.683327 8.008807 9.525229 7.749405 5.800627 0.000000 6.625622 5.126293 4.888515 3.759466 2.451157 2.848485 4.238518 4.831357 2.513825 4.139407 5.846797 7.267438 7.267601 7.461845 7.365728 7.128141 8.176983 9.355276 9.516166 8.618421 9.034767 10.482977 8.212019 6.282286 1.455615 0.000000 6.594841 5.126467 4.235975 2.847180 2.450246 3.758807 4.892879 5.839996 4.137662 2.514014 4.845020 7.538836 8.001773 8.518273 7.413675 7.522720 8.580594 9.496949 9.382346 8.417792 8.612055 10.196527 8.841952 6.963138 1.455426 2.498628 0.000000 6.626587 5.177164 5.078773 4.080767 2.791525 2.909026 4.210232 4.688967 2.448237 4.550474 6.057171 7.036424 6.991125 7.155244 7.516097 7.350164 8.489176 9.687435 9.794703 8.812594 9.183349 10.774598 8.563111 6.473955 2.136410 1.101306 3.115377 0.000000 6.591600 5.151137 5.127397 4.152704 2.775303 2.772711 4.103755 4.536591 2.183440 4.682943 6.142052 7.242477 7.059858 7.119241 7.144046 6.705628 7.649156 8.897120 9.212334 8.430272 8.967888 10.215737 7.558017 5.789404 2.112598 1.096243 3.333532 1.778735 0.000000 6.584063 5.176817 4.205782 2.906864 2.790071 4.079492 5.084306 6.051790 4.548167 2.447813 4.702329 7.414153 8.007401 8.611387 7.579316 7.866383 9.014237 9.872542 9.616787 8.544024 8.612426 10.393209 9.377162 7.360206 2.136202 3.115676 1.101341 3.399302 4.080104 0.000000 6.542392 5.151376 4.103482 2.770795 2.773943 4.151514 5.130813 6.137251 4.681013 2.182477 4.552208 7.670242 8.224151 8.802339 7.222251 7.357977 8.321227 9.132095 8.991672 8.101997 8.281363 9.744521 8.612374 6.915954 2.112266 3.333381 1.096338 4.079847 3.966208 1.778716 0.000000 5.769368 6.592000 7.295037 8.270946 8.641804 8.050455 7.041406 6.852932 8.558401 8.926382 7.292198 6.511721 6.379142 6.537057 4.247195 3.715037 2.444683 1.385004 2.443717 3.711922 4.576228 2.703368 2.701498 4.572865 9.765273 10.471706 10.647447 10.858820 9.939145 11.088232 10.231033 0.000000 6.616206 7.217268 7.952368 8.765221 8.941744 8.290199 7.424922 7.165578 8.649460 9.451438 8.100197 7.362418 7.010949 6.969948 5.120972 4.236480 2.847718 2.451563 3.759401 4.888536 5.847438 4.139014 2.510954 4.838413 9.947742 10.511289 10.902745 10.955433 9.852336 11.463492 10.505713 1.455180 0.000000 6.600562 7.535649 8.097526 9.128975 9.663609 9.194125 8.165276 8.063604 9.789718 9.678146 7.915553 7.364608 7.423012 7.695586 5.122005 4.892077 3.759683 2.450873 2.846219 4.235239 4.845651 2.512615 4.136601 5.844212 10.799745 11.617739 11.563381 12.028881 11.149805 11.956740 11.059547 1.455207 2.499061 0.000000 6.615567 7.003978 7.617719 8.293035 8.430338 7.877567 7.161473 7.007051 8.226166 8.927785 7.806252 7.538844 7.236324 7.227072 5.174222 4.206996 2.907144 2.793305 4.083951 5.082927 6.063027 4.553725 2.441029 4.692545 9.339854 9.907025 10.251843 10.439374 9.230094 10.882296 9.809359 2.136058 1.101354 3.119358 0.000000 6.576996 7.158585 8.045895 8.845297 8.881208 8.078507 7.197407 6.790375 8.327904 9.624070 8.310916 7.142048 6.581923 6.375756 5.144195 4.102396 2.772168 2.774458 4.150658 5.124714 6.138806 4.680331 2.183917 4.547327 9.888644 10.322162 10.953757 10.694103 9.608122 11.516580 10.660303 2.112148 1.096294 3.331629 1.778601 0.000000 6.592151 7.445465 7.821726 8.810487 9.453156 9.142544 8.185544 8.229590 9.814344 9.251606 7.541589 7.539599 7.774741 8.168059 5.173661 5.083931 4.081835 2.791187 2.904982 4.205680 4.703952 2.443301 4.548959 6.054651 10.550666 11.468125 11.194440 11.941550 11.060693 11.582184 10.606085 2.135858 3.120204 1.101399 3.409282 4.082457 0.000000 6.553983 7.662849 8.274304 9.412473 10.009968 9.504879 8.374007 8.234582 10.134475 9.976955 8.026277 7.147307 7.264092 7.584943 5.147691 5.131236 4.152608 2.774815 2.771186 4.102854 4.552806 2.184172 4.680039 6.141923 11.217964 12.057897 11.981461 12.389840 11.642119 12.287859 11.516005 2.112542 3.331320 1.096403 4.082052 3.960186 1.778600 0.000000 7.625287 6.135838 5.308231 3.919263 3.348763 4.526058 5.769413 6.647360 4.694217 3.584647 5.932630 8.533234 8.910018 9.348716 8.408017 8.422778 9.436583 10.400312 10.361567 9.438663 9.670492 11.190551 9.613909 7.801190 2.086232 2.549533 1.091145 3.221904 3.397357 1.777544 1.764504 11.509012 11.672189 12.454953 10.970537 11.702021 12.086526 12.919728 0.000000 7.647718 6.135478 5.765176 4.525824 3.349020 3.920297 5.310635 5.918836 3.584664 4.694979 6.655856 8.330510 8.357878 8.546432 8.371773 8.125332 9.126304 10.290080 10.464407 9.591036 9.992764 11.412970 9.125963 7.292770 2.085933 1.091120 2.549078 1.777568 1.764319 3.222191 3.396592 11.370567 11.362192 12.497379 10.697156 11.202638 12.302235 12.979587 2.124520 0.000000 1.096010 2.109798 2.530752 3.916498 4.784088 4.541723 3.414971 3.830610 5.491301 4.544637 2.259362 2.121542 3.406459 4.503237 2.120279 3.407125 4.546496 4.806875 3.957015 2.573656 2.322165 4.596185 5.489800 3.793417 6.139713 7.146292 6.750508 7.161272 7.242893 6.617607 6.612771 6.165344 7.161976 6.788291 7.170802 7.252764 6.654377 6.661022 7.823132 8.116341 0.000000 7.628888 8.522744 9.099904 10.083603 10.558887 10.064028 9.073086 8.925811 10.601434 10.633249 8.951253 8.360355 8.318091 8.492941 6.130882 5.767941 4.526034 3.349111 3.918380 5.307411 5.933237 3.583608 4.691874 6.652092 11.652189 12.420289 12.435822 12.861040 11.892722 12.880780 11.918248 2.086061 2.548733 1.091158 3.223347 3.395110 1.777540 1.764634 13.291753 13.278858 7.859362 0.000000 7.640196 8.285458 8.990963 9.806256 10.004617 9.373558 8.515631 8.249083 9.722788 10.459437 9.091028 8.358045 8.007675 7.941754 6.129957 5.308766 3.919741 3.349315 4.525091 5.764556 6.655921 4.693729 3.582164 5.926258 10.989688 11.553258 11.919054 12.018996 10.876618 12.494871 11.485841 2.085745 1.091154 2.548768 1.777521 1.764689 3.225689 3.393559 12.674885 12.382958 8.136144 2.123003 0.000000 2.491414 3.849236 4.804325 6.104084 6.632129 5.941924 4.601633 4.402097 6.619500 6.878429 4.759511 1.478197 2.373420 3.383340 2.994756 4.018248 4.957117 5.122526 4.342607 3.233364 3.036230 4.888719 5.845702 4.423612 8.001230 8.714018 8.828220 8.498931 8.692567 8.657187 8.873634 6.353080 7.397050 6.985859 7.749428 7.238416 7.207896 6.560709 9.855344 9.768426 2.557802 7.984065 8.291833 0.000000 3.479022 4.909758 5.756456 7.096798 7.719166 7.080349 5.738768 5.540740 7.774127 7.800100 5.555749 2.637613 3.396613 4.274955 3.728498 4.782766 5.507382 5.397451 4.468579 3.546267 3.144786 4.777481 6.436715 5.340991 9.092455 9.849768 9.860764 9.643001 9.836158 9.657662 9.853667 6.499324 7.662631 6.927725 8.132895 7.558914 7.175302 6.337416 10.905543 10.896979 3.328901 7.903911 8.459492 1.160093 0.000000 2.607256 3.000397 3.823797 4.802679 5.131746 4.500806 3.448578 3.436897 5.127884 5.597634 4.084500 1.553215 2.477200 3.470236 3.958466 4.802527 6.097790 6.686779 6.088166 4.787509 4.659346 6.810332 6.828491 4.702471 6.381792 6.976704 7.181174 6.566304 7.150353 6.859145 7.464867 8.035050 8.870178 8.862837 8.983908 8.643564 8.971806 8.633385 8.149773 7.997355 2.786521 9.876758 9.881757 2.459099 3.440284 0.000000 2.777377 3.177430 3.628990 4.647785 5.240810 4.893850 3.943661 4.184289 5.660086 5.274435 3.630834 2.169688 3.414704 4.483585 4.203881 5.257043 6.536390 6.977297 6.197757 4.831062 4.483925 6.811024 7.359544 5.287497 6.472402 7.240588 7.069245 6.883840 7.536219 6.636627 7.273533 8.337685 9.277396 9.032582 9.361491 9.169371 9.026743 8.775380 8.078675 8.206730 2.521574 10.085658 10.272276 2.725426 3.521018 1.093321 0.000000 2.870778 2.693297 3.491288 4.215662 4.320075 3.643399 2.790886 2.843789 4.194796 5.066468 4.000956 2.175926 2.719514 3.525732 4.265295 4.897618 6.258946 7.034016 6.589351 5.307191 5.315724 7.405673 6.875342 4.570146 5.494919 5.982705 6.359376 5.513488 6.182808 6.059524 6.753374 8.392393 9.091629 9.329544 9.098072 8.826350 9.418772 9.213186 7.276086 6.999227 3.236187 10.324468 10.142095 3.404115 4.461198 1.090796 1.776756 0.000000 3.560653 4.052095 4.910213 5.840855 6.078050 5.360386 4.340866 4.141287 5.855351 6.628937 5.156332 2.193971 2.745427 3.555030 4.770255 5.556999 6.785239 7.343598 6.752410 5.514290 5.355762 7.429119 7.485295 5.451743 7.274380 7.745497 8.096547 7.224327 7.911026 7.729797 8.450696 8.645966 9.486552 9.462265 9.691850 9.183735 9.657162 9.145550 9.027111 8.761357 3.737245 10.451736 10.469589 2.681527 3.464836 1.092550 1.781798 1.782745 0.000000 0.3057619 0.1228346 0.1020480 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= 707 707 707 707 707 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1033.35473539395 -1033.59978147852 -0.245046084564 -1033.83105028083 -0.231268802312 -1032.93225541255 0.898794868278 -1033.86772013329 -0.935464720737 -1033.96870705150 -0.100986918211 -1033.96989493281 -0.001187881312 -1033.96994965300 -0.000054720185 -1033.96995684547 -0.000007192472 -1033.96995719446 -0.000000348993 -1033.96995723494 -0.000000040477 -1033.96995724204 -0.000000007098 -1033.96995724201 0.000000000023 -1033.96995724225 -0.000000000233 -1033.96995724221 0.000000000037 -1033.96995724 15 1.029023801461e+03 -6.526621888784e+03 2.400637037617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1838781 IEndB= 1838781 NGot= 5502926848 MDV= 5501868916 LenX= 5501868916 LenY= 5501351236 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT5060.400S 2024-07-12T09:09:45.000 -10.23899 -10.23795 -10.22147 -10.22018 -10.21841 -10.20202 -10.20186 -10.19980 -10.19971 -10.19671 -10.18415 -10.18047 -10.18043 -10.17950 -10.17728 -10.17629 -10.17467 -10.17409 -10.17036 -10.17018 -0.95530 -0.95267 -0.94462 -0.92924 -0.88012 -0.85053 -0.84582 -0.78357 -0.75771 -0.75455 -0.75177 -0.72540 -0.72262 -0.71278 -0.69450 -0.66423 -0.64093 -0.61906 -0.60706 -0.59312 -0.58148 -0.57415 -0.53380 -0.53101 -0.50372 -0.49575 -0.49039 -0.47900 -0.46901 -0.46661 -0.46126 -0.45766 -0.44980 -0.44655 -0.42974 -0.42827 -0.42555 -0.42292 -0.42127 -0.41090 -0.40857 -0.40749 -0.39958 -0.39872 -0.39719 -0.39195 -0.38559 -0.38251 -0.38083 -0.37588 -0.37037 -0.36561 -0.36439 -0.35489 -0.35405 -0.34391 -0.33679 -0.33640 -0.29539 -0.28788 -0.26232 -0.25755 -0.20583 -0.19702 -0.03381 -0.02059 -0.01655 -0.01426 -0.00433 -0.00329 0.00184 0.00258 0.00959 0.01219 0.01584 0.02238 0.02469 0.02640 0.02791 0.03398 0.03854 0.03978 0.04022 0.04271 0.04755 0.04909 0.05324 0.05458 0.06119 0.06562 0.06707 0.07051 0.07149 0.07370 0.07893 0.08118 0.08312 0.08595 0.09009 0.09699 0.09804 0.10007 0.10085 0.10766 0.10857 0.11340 0.11680 0.11799 0.11938 0.12607 0.13127 0.13368 0.13480 0.13779 0.14075 0.14113 0.14472 0.14743 0.15111 0.15388 0.15506 0.15944 0.16247 0.16519 0.16729 0.16975 0.17169 0.17650 0.17923 0.18206 0.18496 0.18875 0.18963 0.19300 0.19394 0.19476 0.19731 0.20018 0.20043 0.20141 0.20792 0.21125 0.21203 0.21405 0.21577 0.21741 0.21822 0.22039 0.22241 0.22503 0.23075 0.23441 0.23762 0.23972 0.24020 0.24308 0.24500 0.24618 0.24957 0.25303 0.25471 0.25743 0.25772 0.26025 0.26088 0.26372 0.26537 0.27127 0.27389 0.27567 0.27749 0.27970 0.28006 0.28295 0.28761 0.28995 0.29240 0.29452 0.29748 0.29837 0.30031 0.30095 0.30719 0.31072 0.31359 0.31813 0.32089 0.32390 0.32680 0.32892 0.33125 0.33586 0.33726 0.33952 0.34735 0.34790 0.35145 0.35627 0.36387 0.36791 0.37033 0.37444 0.38391 0.38713 0.39632 0.40006 0.40505 0.40673 0.42402 0.44300 0.44463 0.44845 0.45186 0.45998 0.46597 0.46851 0.48168 0.49025 0.49811 0.50220 0.50848 0.51131 0.52045 0.52752 0.53005 0.53745 0.54113 0.54407 0.54531 0.55607 0.56133 0.56521 0.57241 0.57813 0.58505 0.59366 0.59471 0.60354 0.60696 0.61379 0.61692 0.62003 0.62843 0.63261 0.63927 0.64014 0.64337 0.64996 0.65559 0.65673 0.66071 0.66123 0.66515 0.66907 0.67406 0.67702 0.68032 0.68343 0.68926 0.69302 0.69416 0.69569 0.70029 0.70825 0.71100 0.71392 0.71647 0.72049 0.72221 0.72623 0.72925 0.73283 0.73977 0.74179 0.74446 0.74568 0.75149 0.75482 0.75888 0.76594 0.76815 0.76997 0.77418 0.78231 0.78660 0.79706 0.80230 0.81076 0.81662 0.82187 0.82357 0.82899 0.83626 0.84654 0.85966 0.86364 0.86921 0.87614 0.88003 0.88275 0.88802 0.89150 0.89431 0.90048 0.91189 0.91430 0.92174 0.92946 0.93514 0.93743 0.93844 0.94341 0.95584 0.95931 0.96532 0.96925 0.97896 0.98240 0.99063 0.99361 1.00408 1.00672 1.02530 1.03292 1.03810 1.04510 1.05470 1.05628 1.06400 1.07137 1.07988 1.08454 1.08780 1.09767 1.10111 1.10437 1.11428 1.12459 1.13705 1.15115 1.15853 1.17832 1.18689 1.19317 1.20791 1.21273 1.22610 1.24426 1.26479 1.27225 1.28372 1.30394 1.30864 1.32592 1.34989 1.36392 1.36563 1.37770 1.38867 1.39458 1.40071 1.40434 1.41347 1.42329 1.43934 1.45007 1.45838 1.46099 1.46319 1.47994 1.48593 1.48954 1.49036 1.50210 1.51127 1.51814 1.52337 1.52888 1.53890 1.54180 1.54408 1.55379 1.55556 1.55695 1.56111 1.56126 1.56558 1.57219 1.57409 1.57541 1.57826 1.58095 1.58689 1.59581 1.60393 1.61362 1.62090 1.63344 1.64099 1.65083 1.65502 1.65680 1.66890 1.67101 1.67521 1.68638 1.69268 1.69547 1.69981 1.70806 1.71256 1.71369 1.72422 1.73002 1.73578 1.74566 1.75628 1.76212 1.76655 1.77043 1.77922 1.78538 1.79434 1.80039 1.80425 1.81482 1.83371 1.83600 1.83776 1.85463 1.86352 1.87500 1.88479 1.88806 1.89874 1.90739 1.91303 1.92149 1.93003 1.93327 1.94239 1.95676 1.96977 1.97876 1.98297 1.98669 1.99329 1.99591 1.99682 2.02230 2.02510 2.02849 2.03261 2.04477 2.06064 2.06689 2.07579 2.08326 2.09000 2.09353 2.09674 2.10319 2.10638 2.11499 2.12298 2.12680 2.12910 2.15001 2.16206 2.16487 2.17385 2.18702 2.19070 2.19637 2.20113 2.22455 2.23797 2.24283 2.24532 2.27794 2.28544 2.30337 2.31807 2.32921 2.34225 2.34962 2.37556 2.39315 2.40055 2.40571 2.41816 2.42542 2.42677 2.44602 2.44870 2.45499 2.46234 2.47670 2.48769 2.48993 2.49640 2.50281 2.50389 2.50971 2.51114 2.51752 2.53463 2.54152 2.55175 2.56364 2.57530 2.59001 2.60864 2.61388 2.62350 2.63193 2.63325 2.64477 2.64754 2.65582 2.65662 2.67131 2.68123 2.68488 2.70033 2.70746 2.71335 2.72464 2.72632 2.73246 2.74531 2.74737 2.75283 2.76367 2.77256 2.78293 2.78822 2.79788 2.80816 2.80902 2.81981 2.82386 2.83612 2.84022 2.84472 2.84973 2.85224 2.85861 2.87981 2.88997 2.89786 2.90710 2.92381 2.93389 2.94024 2.94532 2.95014 2.96153 2.96321 2.96915 2.97276 2.97845 2.99387 3.00864 3.01427 3.02530 3.02699 3.04307 3.08203 3.08954 3.09545 3.11185 3.12447 3.13391 3.14552 3.16202 3.17412 3.18099 3.21311 3.23506 3.25930 3.27217 3.27825 3.36710 3.37961 3.38075 3.40883 3.41400 3.50797 3.51970 3.52909 3.54444 3.56544 3.58185 3.59933 3.64038 3.64781 3.67343 3.67651 3.70131 3.71576 3.75374 3.75661 3.78329 3.78457 3.78617 3.80233 3.80432 3.80698 3.83706 3.83988 3.92746 3.94706 3.95070 3.98546 4.01125 4.02083 4.02823 4.03157 4.04466 4.04741 4.05716 4.10082 4.16800 4.17778 4.18849 4.21460 4.22792 4.35840 4.40373 4.61486 4.67817 4.85253 4.85727 4.90960 4.91294 5.06275 5.06664 23.67551 23.68357 23.68946 23.85491 23.90324 23.90559 23.93641 23.94569 23.95526 23.95790 23.96097 23.97656 23.98332 24.05176 24.06700 24.10942 24.11955 24.17868 24.18672 24.31497 24.34371 35.60865 35.61239 35.85605 35.88898 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 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H N C C H H H H H H H H H C N C H H H 0.191732 0.540992 -0.112929 0.089794 -0.083352 -0.510400 -0.868386 0.151634 0.132855 0.132349 0.125489 1.240663 -0.642582 -0.249951 0.964295 -0.743747 -0.309299 -0.093539 -0.405062 -0.197382 0.127943 0.132032 0.128871 0.144963 -0.030816 -0.319701 -0.306262 0.153839 0.149866 0.152875 0.148935 -0.031100 -0.315590 -0.309073 0.153038 0.149787 0.152711 0.149888 0.150662 0.150453 0.161807 0.149725 0.149922 -0.262125 -0.304574 -0.542314 0.179446 0.193215 0.188404 0.00000 5.4535 4.6182 2.9796 7.7425 -155.3474 -108.4018 -155.9116 -16.3482 -7.9275 -1.7437 -15.4605 31.4851 -16.0246 -16.3482 -7.9275 -1.7437 76.0522 47.1237 85.5199 173.3045 55.4415 -2.2467 35.5283 22.2753 23.3744 9.9368 -3803.5754 -8430.3962 -1510.5367 -438.6649 -64.5731 -123.3050 -141.9961 -212.1408 -102.5473 -2106.0803 -853.4455 -1840.3147 25.3423 -38.6774 -28.3461 GINC-KIMIK2209 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1033.9699572 RMSD=5.254e-09 Dipole=2.1455828,1.8169543,1.172264 Quadrupole=-11.4944853,23.4084199,-11.9139346,-12.1545116,-5.8938815,-1.2963884 PG=C01 [X(C21H24N4)] 0 -1.19277 0.037624 0.466678 0 -0.421723 1.342299 0.336661 0 -0.040843 2.016136 1.504419 0 0.697199 3.194309 1.475537 0 1.101477 3.771106 0.248212 0 0.695825 3.104724 -0.932503 0 -0.03612 1.922388 -0.880924 0 -0.31971 1.46465 -1.822855 0 0.949548 3.506665 -1.905754 0 0.952194 3.665766 2.416763 0 -0.32814 1.609718 2.471946 0 -2.524388 -0.000351 -0.417803 0 -2.233283 -0.210837 -1.850269 0 -2.013944 -0.351373 -2.980836 0 -0.355465 -1.222254 0.289483 0 0.603916 -1.366754 -0.721099 0 1.33422 -2.539731 -0.874844 0 1.135306 -3.646783 -0.014523 0 0.183957 -3.489589 1.021135 0 -0.537272 -2.308405 1.155822 0 -1.262794 -2.233202 1.962509 0 0.003105 -4.287949 1.730313 0 2.068108 -2.587239 -1.670091 0 0.804689 -0.544439 -1.399647 0 1.860087 4.929099 0.204655 0 2.057514 5.602851 -1.070451 0 2.058029 5.694743 1.426487 0 1.109748 5.920961 -1.532425 0 2.580892 4.952546 -1.781034 0 1.110318 6.045242 1.864604 0 2.582032 5.09823 2.182497 0 1.838395 -4.828588 -0.179561 0 2.953439 -4.870097 -1.11364 0 1.76447 -5.850707 0.853607 0 3.750543 -4.156027 -0.853427 0 2.618911 -4.649016 -2.133971 0 2.126671 -5.492211 1.830014 0 0.73498 -6.205165 0.982482 0 2.677746 6.565679 1.207353 0 2.677861 6.487028 -0.915711 0 -1.591273 0.01599 1.487445 0 2.372079 -6.706553 0.555339 0 3.380139 -5.874353 -1.117503 0 -3.337954 -1.151108 0.028219 0 -3.994353 -2.024507 0.418258 0 -3.365724 1.293135 -0.240248 0 -3.559721 1.445847 0.824832 0 -2.805934 2.147499 -0.623046 0 -4.317343 1.213739 -0.771081