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=generic,read) 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,.0402,.4682;-.4204,1.3437,.3345;-.0362,2.0191,1.5001;.703,3.1964,1.4676;1.1052,3.7703,.2385;.6965,3.1024,-.94;-.0366,1.921,-.8849;-.3224,1.4613,-1.8252;.9489,3.5022,-1.9145;.9607,3.6692,2.4074;-.3213,1.6143,2.469;-2.5244,.0011,-.4156;-2.234,-.2137,-1.8476;-2.0148,-.3548,-2.9781;-.3566,-1.2209,.2939;.6061,-1.3662,-.7131;1.3351,-2.5402,-.8646;1.1312,-3.647,-.0056;.1764,-3.4892,1.0263;-.5435,-2.307,1.1589;-1.2727,-2.2317,1.9623;-.009,-4.2878,1.734;2.0715,-2.5886,-1.6574;.8103,-.544,-1.3907;1.8647,4.9279,.1912;2.0607,5.5986,-1.0854;2.0677,5.6944,1.4112;1.1126,5.9165,-1.547;2.5828,4.9465,-1.7953;1.1221,6.0473,1.8522;2.5931,5.0978,2.1663;1.8335,-4.8301,-.1686;2.9512,-4.8727,-1.0988;1.7536,-5.8526,.8631;3.7487,-4.1597,-.8359;2.6203,-4.6509,-2.1202;2.1122,-5.4958,1.8416;.723,-6.2057,.9873;2.6885,6.564,1.1894;2.6819,6.4828,-.9336;-1.5907,.0215,1.4893;2.361,-6.7094,.5667;3.3767,-5.8775,-1.1017;-3.3407,-1.1456,.036;-4.0001,-2.0137,.4325;-3.3634,1.2969,-.2425;-3.557,1.4542,.8221;-2.8026,2.1491,-.6286;-4.3155,1.2168,-.7725; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-123337.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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= 6.48D-07 NBFU= 688 Grimme-D3 -0.0533330167 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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,.0402,.4682;-.4204,1.3437,.3345;-.0362,2.0191,1.5001;.703,3.1964,1.4676;1.1052,3.7703,.2385;.6965,3.1024,-.94;-.0366,1.921,-.8849;-.3224,1.4613,-1.8252;.9489,3.5022,-1.9145;.9607,3.6691,2.4074;-.3213,1.6143,2.469;-2.5244,.0011,-.4156;-2.234,-.2137,-1.8476;-2.0148,-.3548,-2.9781;-.3566,-1.2209,.2939;.6061,-1.3662,-.7131;1.3351,-2.5402,-.8646;1.1312,-3.647,-.0056;.1764,-3.4892,1.0263;-.5435,-2.307,1.1589;-1.2727,-2.2317,1.9623;-.009,-4.2878,1.734;2.0715,-2.5886,-1.6574;.8103,-.544,-1.3907;1.8647,4.9279,.1912;2.0607,5.5986,-1.0854;2.0677,5.6944,1.4112;1.1126,5.9165,-1.547;2.5828,4.9465,-1.7953;1.1221,6.0473,1.8522;2.5931,5.0978,2.1663;1.8334,-4.8301,-.1686;2.9512,-4.8727,-1.0988;1.7536,-5.8526,.8631;3.7487,-4.1597,-.8359;2.6203,-4.6509,-2.1202;2.1122,-5.4958,1.8416;.723,-6.2057,.9873;2.6885,6.564,1.1894;2.6819,6.4828,-.9336;-1.5907,.0215,1.4893;2.361,-6.7094,.5667;3.3767,-5.8775,-1.1017;-3.3407,-1.1456,.036;-4.0001,-2.0137,.4325;-3.3634,1.2969,-.2425;-3.557,1.4542,.8221;-2.8026,2.1491,-.6286;-4.3155,1.2168,-.7725; 0.000000 1.521060 0.000000 2.513688 1.400821 0.000000 3.815036 2.445048 1.390519 0.000000 4.387179 2.867936 2.441558 1.414825 0.000000 3.863875 2.442316 2.768504 2.409435 1.414950 0.000000 2.589407 1.402702 2.387020 2.776287 2.446571 1.391462 0.000000 2.834944 2.165173 3.383901 3.860616 3.410039 2.124803 1.084976 0.000000 4.716947 3.404741 3.850927 3.404765 2.175264 1.083133 2.128739 2.406102 0.000000 4.644108 3.407645 2.130685 1.083153 2.176055 3.405336 3.858759 4.943282 4.325152 0.000000 2.690840 2.153829 1.088067 2.134268 3.414437 3.856390 3.379902 4.296941 4.938898 2.422781 0.000000 1.598720 2.606203 3.732741 4.916546 5.273400 4.501921 3.177355 2.994738 5.154476 5.793974 3.972004 0.000000 2.551710 3.236704 4.585028 5.589706 5.601264 4.517506 3.211269 2.541766 4.893200 6.586925 5.062858 1.476841 0.000000 3.564885 4.049764 5.440997 6.305671 6.090779 4.843265 3.670711 2.737128 4.979115 7.351852 6.034563 2.636814 1.160184 0.000000 1.523056 2.565660 3.471980 4.691722 5.201148 4.617616 3.370957 3.418505 5.374843 5.487650 3.573542 2.587706 3.020788 3.769084 0.000000 2.570847 3.081351 4.095251 5.057879 5.247747 4.475290 3.353835 3.177052 5.026141 5.934509 4.457522 3.429058 3.268253 3.608631 1.400769 0.000000 3.850219 4.427591 5.315876 6.224645 6.410303 5.679089 4.667295 4.436405 6.145024 7.028610 5.578151 4.642802 4.372320 4.523786 2.438132 1.390139 0.000000 4.384129 5.237386 5.977852 7.013275 7.421441 6.827672 5.756705 5.614170 7.401917 7.705734 5.992926 5.180798 5.148310 5.437980 2.861736 2.445084 1.415818 0.000000 3.826504 4.918431 5.532651 6.720753 7.360950 6.898241 5.741752 5.734728 7.623916 7.332394 5.326755 4.642786 4.979733 5.537203 2.442446 2.777991 2.412184 1.414735 0.000000 2.531385 3.744647 4.369067 5.651234 6.363923 5.933387 4.723374 4.811908 6.739458 6.287759 4.140322 3.425004 4.034704 4.805292 1.401021 2.389860 2.770941 2.440597 1.390434 0.000000 2.720305 4.019847 4.450974 5.797556 6.682025 6.383835 5.184499 5.374630 7.269268 6.324999 3.994134 3.493808 4.417197 5.336759 2.155070 3.381840 3.858345 3.413882 2.134744 1.087540 0.000000 4.662078 5.817337 6.311273 7.522703 8.271130 7.890716 6.738585 6.768948 8.655241 8.044067 5.955893 5.416926 5.863167 6.457210 3.405979 3.860380 3.407839 2.176435 1.083064 2.130720 2.424204 0.000000 4.699330 5.063575 5.970145 6.715952 6.705533 5.898528 5.037546 4.707463 6.198670 7.544248 6.357437 5.419530 4.920733 4.840652 3.402078 2.129135 1.083174 2.175539 3.406605 3.853507 4.940986 4.326379 0.000000 2.794409 2.837958 3.955021 4.708627 4.621073 3.675874 2.654991 2.343691 4.082268 5.674348 4.564603 3.516885 3.096087 3.246095 2.158198 1.084823 2.130012 3.413262 3.862358 3.382560 4.292974 4.944811 2.417060 0.000000 5.771944 4.253127 3.713259 2.444800 1.385369 2.444794 3.716816 4.568013 2.702843 2.704335 4.576840 6.626201 6.884223 7.280296 6.538555 6.482149 7.560920 8.608544 8.625284 7.686400 8.014984 9.530012 7.743256 5.792728 0.000000 6.625317 5.126031 4.888224 3.759193 2.451188 2.848380 4.238362 4.831518 2.513656 4.139115 5.846562 7.266638 7.266933 7.458924 7.365540 7.124828 8.174030 9.354778 9.518269 8.620778 9.039515 10.486839 8.207151 6.275974 1.455266 0.000000 6.594712 5.126241 4.235828 2.847031 2.450243 3.758577 4.892719 5.840017 4.137357 2.513842 4.844946 7.539118 8.001859 8.516207 7.412570 7.516718 8.574576 9.494552 9.384171 8.420477 8.618809 10.201028 8.833102 6.953299 1.455022 2.498425 0.000000 6.626176 5.176894 5.078773 4.080932 2.791740 2.908680 4.209837 4.688797 2.447572 4.550884 6.057439 7.035563 6.990618 7.152456 7.515912 7.347731 8.487023 9.686930 9.796118 8.814201 9.186745 10.777282 8.559637 6.469380 2.136373 1.101384 3.116476 0.000000 6.591653 5.151229 5.127227 4.152443 2.775455 2.773130 4.104078 4.537289 2.183936 4.682469 6.141785 7.241812 7.059138 7.116215 7.144301 6.702856 7.646733 8.897103 9.214779 8.432935 8.972724 10.219845 7.553623 5.783612 2.112376 1.096308 3.332637 1.778793 0.000000 6.584785 5.177468 4.206183 2.907078 2.790805 4.080405 5.085307 6.053157 4.549208 2.447403 4.702675 7.415921 8.009440 8.611523 7.578945 7.861726 9.009430 9.870716 9.618726 8.546862 8.619024 10.397460 9.369970 7.352379 2.136186 3.116317 1.101450 3.401667 4.080388 0.000000 6.541845 5.150672 4.103093 2.770542 2.773507 4.150627 5.129994 6.136426 4.679938 2.182605 4.551938 7.670141 8.223350 8.799320 7.220215 7.349978 8.313025 9.128306 8.993078 8.104561 8.288922 9.749199 8.600725 6.903562 2.111946 3.332782 1.096392 4.080480 3.964486 1.778782 0.000000 5.769106 6.591507 7.293206 8.269154 8.640787 8.050588 7.041787 6.853703 8.559020 8.923800 7.289030 6.510960 6.377620 6.536839 4.246957 3.714992 2.444667 1.385395 2.443734 3.711909 4.576096 2.703448 2.701382 4.572842 9.764685 10.471360 10.644933 10.858517 9.939225 11.086299 10.226959 0.000000 6.615432 7.215607 7.948260 8.760713 8.938563 8.289212 7.424725 7.166832 8.649435 9.445520 8.094398 7.362321 7.010975 6.971723 5.120271 4.235994 2.847359 2.451485 3.758988 4.888074 5.846934 4.138795 2.510608 4.838027 9.944657 10.509083 10.896916 10.953853 9.850697 11.458561 10.497527 1.454799 0.000000 6.600139 7.536058 8.097686 9.129812 9.664986 9.195724 8.166346 8.064137 9.791575 9.678711 7.914479 7.362264 7.419321 7.692968 5.121523 4.891743 3.759315 2.450859 2.846088 4.235043 4.845396 2.512723 4.136202 5.843898 10.802046 11.619878 11.564259 12.030406 11.152355 11.957602 11.059562 1.454815 2.498730 0.000000 6.614948 7.002738 7.613133 8.288219 8.427856 7.878168 7.162800 7.010572 8.228414 8.920941 7.799156 7.539323 7.237902 7.230790 5.173670 4.206496 2.906764 2.793483 4.083988 5.082819 6.063128 4.554226 2.440562 4.692070 9.337556 9.906401 10.245908 10.439559 9.230526 10.876931 9.800500 2.136049 1.101462 3.119766 0.000000 6.576119 7.155871 8.040656 8.839008 8.875624 8.075149 7.195480 6.790117 8.325192 9.616478 8.304617 7.142533 6.582398 6.377876 5.143478 4.101969 2.771953 2.774285 4.150057 5.124107 6.137998 4.679725 2.183715 4.547024 9.882695 10.316819 10.945363 10.689779 9.602948 11.509791 10.649462 2.111824 1.096346 3.330968 1.778679 0.000000 6.592088 7.447361 7.823365 8.813584 9.457531 9.147152 8.188974 8.232470 9.819602 9.254286 7.541143 7.537181 7.771729 8.166461 5.173488 5.084113 4.082013 2.791491 2.904932 4.205599 4.703864 2.443402 4.549342 6.054979 10.556459 11.474106 11.198510 11.946577 11.067470 11.585431 10.609422 2.135840 3.120557 1.101511 3.410587 4.082584 0.000000 6.553610 7.663274 8.275590 9.414316 10.011352 9.505538 8.374024 8.233183 10.134768 9.979226 8.027311 7.144083 7.258365 7.579721 5.147264 5.130817 4.152093 2.774707 2.771222 4.102797 4.552584 2.184379 4.679336 6.141418 11.220258 12.059271 11.983267 12.390315 11.643515 12.289890 11.517581 2.112224 3.330703 1.096446 4.082232 3.958963 1.778666 0.000000 7.625270 6.135754 5.308183 3.919228 3.348985 4.526056 5.769430 6.647598 4.694139 3.584532 5.932613 8.533580 8.910175 9.346607 8.407055 8.416902 9.430593 10.398009 10.363559 9.441487 9.677380 11.195302 9.604928 7.791492 2.086075 2.549642 1.091235 3.223430 3.396489 1.777598 1.764426 11.506523 11.666272 12.456037 10.964688 11.693253 12.091138 12.921613 0.000000 7.647587 6.135370 5.765053 4.525723 3.349247 3.920339 5.310625 5.919118 3.584611 4.694826 6.655773 8.329865 8.357311 8.543552 8.371732 8.121854 9.123175 10.289772 10.467036 9.593898 9.998335 11.417660 9.120649 7.286090 2.085784 1.091208 2.548906 1.777590 1.764287 3.222300 3.396364 11.370394 11.359849 12.500092 10.696302 11.196927 12.309032 12.981674 2.124553 0.000000 1.096148 2.109869 2.531209 3.916841 4.783949 4.541491 3.414746 3.829913 5.491022 4.545126 2.260114 2.121551 3.406474 4.503261 2.120257 3.406275 4.545692 4.806436 3.957488 2.574440 2.324126 4.596938 5.488757 3.791988 6.139921 7.146071 6.750702 7.160842 7.243104 6.618236 6.612963 6.165349 7.161052 6.788361 7.169294 7.252107 6.654021 6.662038 7.823431 8.116315 0.000000 7.628603 8.523032 9.099667 10.083901 10.559831 10.065425 9.074103 8.926508 10.603164 10.633115 8.949720 8.358450 8.314889 8.490856 6.130566 5.767799 4.525906 3.349356 3.918394 5.307356 5.933075 3.583778 4.691698 6.651978 11.653974 12.422037 12.435952 12.862309 11.894870 12.880991 11.917286 2.085907 2.548715 1.091266 3.223969 3.394731 1.777641 1.764560 13.292038 13.281121 7.859539 0.000000 7.639637 8.284127 8.987434 9.802351 10.001896 9.372804 8.515558 8.250179 9.722857 10.454198 9.085886 8.357835 8.007249 7.942944 6.129467 5.308438 3.919533 3.349497 4.524962 5.764353 6.655662 4.693801 3.581866 5.925967 10.987085 11.551372 11.913750 12.017619 10.875222 12.490390 11.478289 2.085573 1.091247 2.548693 1.777589 1.764652 3.226123 3.393230 12.669441 12.380985 8.135600 2.123100 0.000000 2.491229 3.848851 4.803968 6.103546 6.631165 5.941069 4.600947 4.401148 6.618662 6.878017 4.759493 1.478179 2.375038 3.386398 2.996141 4.023288 4.961707 5.124110 4.340820 3.230175 3.027714 4.884366 5.851614 4.430335 8.000479 8.712981 8.827609 8.497601 8.692163 8.657461 8.872822 6.355231 7.400488 6.985131 7.752692 7.243620 7.205436 6.559181 9.854868 9.767469 2.556670 7.984177 8.295155 0.000000 3.478648 4.908815 5.754641 7.094786 7.717303 7.079312 5.738222 5.540695 7.773482 7.797772 5.553671 2.637520 3.399715 4.280840 3.731362 4.790524 5.515798 5.402772 4.469068 3.544262 3.134779 4.774351 6.446928 5.350187 9.090732 9.848105 9.858568 9.640842 9.835758 9.655678 9.851388 6.505675 7.670728 6.930212 8.139915 7.569777 7.174304 6.339392 10.903563 10.895264 3.326281 7.907677 8.467656 1.160100 0.000000 2.606924 2.999457 3.824756 4.802965 5.130064 4.497687 3.445286 3.432206 5.124007 5.598945 4.087464 1.553293 2.476570 3.468413 3.958229 4.803163 6.097979 6.685761 6.086525 4.785777 4.656491 6.807871 6.829099 4.703907 6.380159 6.973991 7.181250 6.563295 7.147594 6.861057 7.465213 8.034419 8.869666 8.861208 8.983770 8.643298 8.970255 8.631257 8.149774 7.994854 2.787165 9.875416 9.881278 2.458338 3.438159 0.000000 2.777437 3.176214 3.629728 4.647549 5.238394 4.890152 3.940165 4.179834 5.655674 5.275359 3.634221 2.170060 3.414493 4.482360 4.204406 5.257615 6.536930 6.977533 6.198054 4.831226 4.483690 6.811014 7.360105 5.287894 6.469955 7.236940 7.068529 6.879631 7.532844 6.637156 7.273694 8.338439 9.277672 9.032869 9.361474 9.169934 9.026653 8.775991 8.077846 8.203270 2.522684 10.086192 10.272832 2.724547 3.517694 1.093406 0.000000 2.870958 2.692908 3.493110 4.216708 4.318708 3.639999 2.787267 2.838441 4.190313 5.068654 4.004794 2.176382 2.718805 3.522794 4.265100 4.897367 6.258250 7.032670 6.588131 5.306237 5.314612 7.404088 6.874684 4.570206 5.493498 5.979955 6.360074 5.510467 6.179744 6.062495 6.754288 8.391302 9.090308 9.328041 9.097490 8.824607 9.418175 9.211050 7.276622 6.996742 3.237498 10.323058 10.140796 3.403825 4.459726 1.090822 1.776664 0.000000 3.560219 4.051393 4.911323 5.841446 6.076707 5.357565 4.337929 4.136796 5.851628 6.630608 5.159359 2.193859 2.744872 3.553469 4.769922 5.558529 6.786142 7.342390 6.749679 5.511376 5.350684 7.424877 7.487120 5.454904 7.273025 7.743022 8.097125 7.221557 7.908414 7.732435 8.451493 8.645121 9.486457 9.459655 9.692330 9.184286 9.654366 9.141953 9.027631 8.759051 3.737528 10.449549 10.469366 2.680389 3.462307 1.092611 1.781698 1.782886 0.000000 0.3057530 0.1228744 0.1020529 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 -1033.35091911115 -1033.59495223475 -0.244033123597 -1033.82678366082 -0.231831426068 -1032.90204721198 0.924736448840 -1033.86256065200 -0.960513440024 -1033.96701869124 -0.104458039243 -1033.96816164727 -0.001142956029 -1033.96821845980 -0.000056812531 -1033.96822613753 -0.000007677731 -1033.96822653005 -0.000000392519 -1033.96822657442 -0.000000044370 -1033.96822658164 -0.000000007213 -1033.96822658189 -0.000000000253 -1033.96822658212 -0.000000000231 -1033.96822658203 0.000000000090 -1033.96822658 15 1.029026771894e+03 -6.526825999716e+03 2.400703840476e+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. PT5009.100S 2024-07-12T09:13:43.000 -10.23707 -10.23602 -10.22147 -10.21969 -10.21756 -10.20310 -10.20290 -10.20016 -10.20006 -10.19676 -10.18391 -10.18039 -10.18015 -10.17858 -10.17634 -10.17525 -10.17464 -10.17413 -10.16945 -10.16932 -0.95578 -0.95237 -0.94301 -0.92747 -0.87938 -0.85018 -0.84503 -0.78320 -0.75772 -0.75405 -0.75136 -0.72616 -0.72267 -0.71259 -0.69417 -0.66421 -0.64072 -0.61881 -0.60665 -0.59228 -0.58133 -0.57374 -0.53375 -0.53110 -0.50350 -0.49553 -0.49024 -0.47892 -0.46975 -0.46662 -0.46121 -0.45709 -0.44960 -0.44653 -0.42982 -0.42818 -0.42508 -0.42281 -0.42102 -0.41143 -0.40873 -0.40769 -0.39980 -0.39788 -0.39595 -0.39056 -0.38625 -0.38271 -0.38022 -0.37524 -0.36945 -0.36457 -0.36304 -0.35356 -0.35317 -0.34281 -0.33627 -0.33574 -0.29509 -0.28739 -0.26204 -0.25640 -0.20568 -0.19662 -0.03258 -0.02000 -0.01575 -0.01319 -0.00337 -0.00319 0.00179 0.00238 0.01005 0.01257 0.01697 0.02207 0.02440 0.02634 0.02779 0.03370 0.03856 0.04003 0.04055 0.04290 0.04786 0.04873 0.05302 0.05426 0.06095 0.06544 0.06695 0.07041 0.07144 0.07381 0.07899 0.08103 0.08437 0.08597 0.09010 0.09723 0.09796 0.10023 0.10070 0.10773 0.10859 0.11335 0.11710 0.11797 0.11974 0.12647 0.13190 0.13392 0.13532 0.13794 0.14108 0.14159 0.14486 0.14750 0.15116 0.15407 0.15548 0.15927 0.16266 0.16526 0.16743 0.17010 0.17228 0.17668 0.17919 0.18243 0.18517 0.18851 0.18976 0.19348 0.19426 0.19493 0.19735 0.20013 0.20030 0.20149 0.20767 0.21158 0.21222 0.21401 0.21575 0.21811 0.21833 0.22054 0.22292 0.22527 0.23088 0.23458 0.23809 0.24028 0.24067 0.24360 0.24533 0.24657 0.25007 0.25356 0.25527 0.25784 0.25830 0.26061 0.26115 0.26384 0.26563 0.27188 0.27405 0.27636 0.27812 0.28020 0.28094 0.28357 0.28801 0.29019 0.29286 0.29497 0.29788 0.29908 0.30075 0.30136 0.30739 0.31127 0.31400 0.31853 0.32162 0.32427 0.32717 0.32918 0.33183 0.33611 0.33768 0.34015 0.34745 0.34828 0.35187 0.35645 0.36425 0.36840 0.37078 0.37477 0.38443 0.38749 0.39701 0.40075 0.40563 0.40772 0.42498 0.44327 0.44395 0.44860 0.45228 0.46018 0.46628 0.46810 0.48192 0.49013 0.49812 0.50187 0.50857 0.51141 0.52035 0.52748 0.53018 0.53728 0.54080 0.54396 0.54554 0.55579 0.56117 0.56519 0.57243 0.57860 0.58506 0.59388 0.59547 0.60402 0.60765 0.61369 0.61700 0.62045 0.62849 0.63285 0.63927 0.64069 0.64346 0.65001 0.65601 0.65684 0.66073 0.66121 0.66527 0.66888 0.67460 0.67697 0.68041 0.68375 0.68968 0.69312 0.69448 0.69615 0.70061 0.70890 0.71167 0.71436 0.71658 0.72067 0.72252 0.72681 0.72935 0.73327 0.73976 0.74212 0.74497 0.74576 0.75177 0.75490 0.75958 0.76637 0.76852 0.77035 0.77533 0.78285 0.78724 0.79724 0.80299 0.81143 0.81695 0.82202 0.82481 0.82939 0.83618 0.84672 0.85976 0.86399 0.86950 0.87650 0.88084 0.88308 0.88853 0.89161 0.89499 0.90115 0.91246 0.91520 0.92203 0.93030 0.93611 0.93863 0.93965 0.94460 0.95710 0.96063 0.96551 0.97066 0.97960 0.98281 0.99178 0.99467 1.00483 1.00725 1.02641 1.03373 1.03877 1.04537 1.05556 1.05742 1.06486 1.07193 1.08046 1.08472 1.08851 1.09860 1.10151 1.10486 1.11457 1.12503 1.13768 1.15156 1.15883 1.17878 1.18778 1.19382 1.20874 1.21299 1.22703 1.24470 1.26523 1.27341 1.28407 1.30470 1.30905 1.32704 1.35039 1.36385 1.36584 1.37765 1.38855 1.39426 1.40135 1.40483 1.41412 1.42404 1.43987 1.45038 1.45739 1.46071 1.46315 1.48032 1.48577 1.48958 1.49052 1.50244 1.51145 1.51831 1.52397 1.52913 1.53887 1.54193 1.54419 1.55340 1.55520 1.55698 1.56115 1.56132 1.56564 1.57201 1.57409 1.57565 1.57844 1.58144 1.58711 1.59591 1.60424 1.61389 1.62137 1.63356 1.64135 1.65118 1.65505 1.65708 1.66955 1.67160 1.67535 1.68677 1.69304 1.69558 1.69988 1.70836 1.71243 1.71391 1.72461 1.72973 1.73576 1.74557 1.75640 1.76249 1.76675 1.77029 1.77998 1.78537 1.79444 1.80111 1.80507 1.81519 1.83346 1.83569 1.83750 1.85503 1.86388 1.87550 1.88533 1.88876 1.89934 1.90774 1.91340 1.92211 1.93014 1.93358 1.94258 1.95732 1.97025 1.97924 1.98322 1.98708 1.99326 1.99640 1.99724 2.02306 2.02505 2.02850 2.03255 2.04510 2.06112 2.06733 2.07609 2.08402 2.09071 2.09396 2.09777 2.10410 2.10778 2.11524 2.12341 2.12738 2.13015 2.15037 2.16178 2.16510 2.17413 2.18695 2.19103 2.19620 2.20097 2.22471 2.23760 2.24300 2.24567 2.27830 2.28585 2.30339 2.31835 2.32946 2.34246 2.35009 2.37533 2.39315 2.40060 2.40511 2.41817 2.42579 2.42664 2.44558 2.44866 2.45491 2.46245 2.47731 2.48709 2.48933 2.49607 2.50191 2.50338 2.50915 2.51089 2.51732 2.53411 2.54125 2.55210 2.56470 2.57553 2.59031 2.60857 2.61350 2.62291 2.63151 2.63350 2.64488 2.64786 2.65601 2.65700 2.67136 2.68082 2.68508 2.70113 2.70761 2.71393 2.72476 2.72675 2.73237 2.74546 2.74741 2.75291 2.76358 2.77258 2.78284 2.78875 2.79784 2.80826 2.80900 2.81977 2.82395 2.83651 2.84049 2.84524 2.85027 2.85297 2.85904 2.88042 2.89106 2.89907 2.90764 2.92440 2.93452 2.94112 2.94575 2.95036 2.96230 2.96387 2.96961 2.97345 2.97989 2.99432 3.00889 3.01525 3.02620 3.02786 3.04438 3.08249 3.08984 3.09618 3.11292 3.12575 3.13466 3.14702 3.16269 3.17450 3.18148 3.21459 3.23575 3.26027 3.27287 3.27888 3.36760 3.38018 3.38180 3.40986 3.41515 3.50825 3.52036 3.53049 3.54507 3.56637 3.58288 3.60021 3.64039 3.64818 3.67325 3.67691 3.70186 3.71641 3.75285 3.75653 3.78251 3.78396 3.78586 3.80231 3.80311 3.80639 3.83605 3.83951 3.92861 3.94713 3.95139 3.98670 4.01281 4.02184 4.02964 4.03303 4.04474 4.04740 4.05915 4.10134 4.16840 4.17824 4.18900 4.21572 4.22834 4.35895 4.40475 4.61647 4.68053 4.85309 4.85857 4.90980 4.91388 5.06259 5.06704 23.67556 23.68424 23.69067 23.85546 23.90216 23.90522 23.93635 23.94602 23.95595 23.95744 23.96071 23.97741 23.98417 24.05241 24.06816 24.10994 24.12067 24.17930 24.18797 24.31661 24.34518 35.60833 35.61270 35.85719 35.89061 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 0.183918 0.546320 -0.106650 0.090638 -0.085006 -0.509535 -0.872135 0.151604 0.130587 0.129700 0.122683 1.234719 -0.647157 -0.242649 0.974651 -0.736866 -0.303688 -0.099841 -0.402271 -0.193134 0.125558 0.129315 0.126104 0.143178 -0.027670 -0.318745 -0.305223 0.153386 0.149264 0.152347 0.148248 -0.027237 -0.315057 -0.308450 0.152442 0.149265 0.152070 0.149391 0.148976 0.148683 0.158051 0.147749 0.147956 -0.262093 -0.297875 -0.542599 0.177207 0.192792 0.187078 0.00000 5.3941 4.4892 2.8661 7.5805 -155.5972 -109.3437 -155.9802 -15.8097 -7.6842 -1.7689 -15.2902 30.9633 -15.6732 -15.8097 -7.6842 -1.7689 75.5950 44.6541 83.8151 169.4063 54.9673 -2.7731 35.0723 21.9448 22.4531 9.4459 -3810.7315 -8481.4154 -1506.0317 -434.4735 -60.3871 -120.6958 -133.3547 -208.7110 -91.1257 -2112.7693 -854.1596 -1844.2220 28.8343 -38.2640 -29.2728 GINC-KIMIK2188 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1033.9682266 RMSD=5.378e-09 Dipole=2.1221938,1.7661857,1.1276022 Quadrupole=-11.3678535,23.0204782,-11.6526247,-11.7541481,-5.7130044,-1.3151459 PG=C01 [X(C21H24N4)] 0 -1.192756 0.040168 0.468164 0 -0.420352 1.343685 0.334527 0 -0.036178 2.019072 1.500101 0 0.703026 3.196384 1.46757 0 1.105153 3.770344 0.238508 0 0.696473 3.102415 -0.940023 0 -0.036579 1.920991 -0.884903 0 -0.322353 1.461319 -1.825226 0 0.948947 3.502189 -1.914505 0 0.96075 3.669147 2.407407 0 -0.321314 1.614302 2.468991 0 -2.524441 0.001131 -0.415576 0 -2.234017 -0.213678 -1.847557 0 -2.014843 -0.354798 -2.978077 0 -0.356602 -1.220862 0.29395 0 0.606099 -1.366207 -0.713142 0 1.33508 -2.54015 -0.864574 0 1.131172 -3.647034 -0.005638 0 0.176366 -3.489155 1.026299 0 -0.543521 -2.307007 1.158942 0 -1.272657 -2.23165 1.962326 0 -0.008994 -4.287807 1.733989 0 2.071486 -2.588569 -1.657434 0 0.810309 -0.543955 -1.390667 0 1.864745 4.927939 0.19118 0 2.060707 5.598614 -1.085375 0 2.067744 5.694374 1.411204 0 1.112576 5.916469 -1.546963 0 2.582786 4.946468 -1.795326 0 1.122121 6.047268 1.852175 0 2.593128 5.097766 2.166258 0 1.833446 -4.830064 -0.168642 0 2.951248 -4.87266 -1.098773 0 1.753591 -5.852616 0.863103 0 3.748667 -4.159734 -0.835944 0 2.620322 -4.65091 -2.120188 0 2.112198 -5.495775 1.841567 0 0.722988 -6.205651 0.98727 0 2.688507 6.563999 1.189394 0 2.681933 6.482795 -0.933596 0 -1.590722 0.0215 1.489347 0 2.36099 -6.709407 0.566731 0 3.376734 -5.877535 -1.101744 0 -3.340667 -1.14555 0.035989 0 -4.000124 -2.013709 0.432534 0 -3.363407 1.296856 -0.242514 0 -3.556981 1.454152 0.822063 0 -2.802649 2.149117 -0.628641 0 -4.315487 1.216757 -0.77254