Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 46 46 (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=ethanol) nosymm scf=maxcyc=512 334.26229999999987 0 1 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0711,-.2683,.1976;-.9156,-1.1521,.9799;-1.5928,-.8618,2.158;-2.4488,-1.8285,2.7002;-2.6208,-3.0639,2.064;-1.9428,-3.3544,.8769;-1.0881,-2.3907,.3386;-2.0793,-4.3127,.3833;-2.9859,-1.615,3.6198;-1.4755,.1002,2.6494;-.5915,1.0595,-.1999;-1.1852,1.2177,-1.4595;-1.8431,2.3987,-1.8015;-1.9378,3.468,-.9022;-1.3494,3.3073,.358;-.6962,2.1256,.7078;-.259,2.0598,1.6981;-1.3999,4.1174,1.0817;-2.2857,2.4903,-2.7907;-1.1305,.4149,-2.1863;1.3277,-.0091,1.1309;.9689,.2616,2.1269;2.1311,-1.2247,1.2868;2.7694,-2.1844,1.4197;2.2352,1.1374,.646;2.7659,1.1973,-.4409;2.3518,2.063,1.6028;3.131,3.2321,1.2545;4.1486,2.9404,.9865;3.1275,3.8561,2.1468;2.661,3.7509,.4157;.4158,-1.1813,-.9876;-.2655,-2.4092,-.8748;-.1046,-3.4074,-1.8369;.7432,-3.166,-2.9205;1.4143,-1.9434,-3.038;1.254,-.9419,-2.0723;1.7773,.0014,-2.1632;2.0673,-1.7664,-3.888;-.6307,-4.3537,-1.7459;-2.6696,4.7372,-1.2684;-2.6215,4.9306,-2.3451;-3.7313,4.67,-.9964;-2.2543,5.6046,-.7447;-3.2894,-3.803,2.4963;.8797,-3.9318,-3.679; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-38612.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 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=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 46 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= 708 RedAO= T EigKep= 1.18D-06 NBF= 708 NBsUse= 698 1.00D-06 EigRej= 7.86D-07 NBFU= 698 Grimme-D3 -0.0548334611 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0711,-.2683,.1976;-.9156,-1.1521,.9799;-1.5928,-.8618,2.158;-2.4488,-1.8285,2.7002;-2.6207,-3.0639,2.0641;-1.9428,-3.3544,.8769;-1.0881,-2.3907,.3385;-2.0793,-4.3127,.3833;-2.9859,-1.615,3.6198;-1.4755,.1002,2.6494;-.5915,1.0595,-.1999;-1.1852,1.2177,-1.4595;-1.8431,2.3987,-1.8015;-1.9378,3.4681,-.9022;-1.3494,3.3073,.358;-.6962,2.1256,.7078;-.259,2.0598,1.6981;-1.3999,4.1174,1.0817;-2.2857,2.4903,-2.7907;-1.1305,.4149,-2.1863;1.3277,-.0091,1.1309;.9689,.2616,2.1269;2.1311,-1.2246,1.2868;2.7694,-2.1844,1.4197;2.2352,1.1374,.6459;2.7659,1.1973,-.4409;2.3518,2.063,1.6028;3.131,3.2321,1.2545;4.1486,2.9404,.9865;3.1275,3.856,2.1468;2.661,3.7509,.4157;.4158,-1.1813,-.9876;-.2655,-2.4092,-.8748;-.1045,-3.4074,-1.8369;.7432,-3.166,-2.9205;1.4143,-1.9434,-3.038;1.254,-.9419,-2.0723;1.7773,.0014,-2.1632;2.0673,-1.7664,-3.888;-.6307,-4.3537,-1.7459;-2.6696,4.7372,-1.2683;-2.6215,4.9307,-2.3451;-3.7313,4.67,-.9964;-2.2543,5.6046,-.7447;-3.2894,-3.803,2.4963;.8797,-3.9318,-3.679; 0.000000 1.538412 0.000000 2.638921 1.389489 0.000000 3.879072 2.401588 1.400440 0.000000 4.306387 2.781685 2.431995 1.400162 0.000000 3.747157 2.432255 2.824307 2.430848 1.397649 0.000000 2.422389 1.405395 2.429493 2.782998 2.404095 1.396111 0.000000 4.584259 3.420414 3.910820 3.416985 2.162778 1.086514 2.162997 0.000000 4.782317 3.386679 2.155235 1.086182 2.157125 3.411395 3.869155 4.309853 0.000000 2.922177 2.160755 1.086592 2.160936 3.415474 3.910795 3.419710 4.997292 2.482894 0.000000 1.536306 2.527538 3.202202 4.494606 5.123125 4.740120 3.527126 5.604863 5.241852 3.133786 0.000000 2.555859 3.411633 4.192473 5.308446 5.727863 5.190085 4.032707 5.897477 6.088216 4.268057 1.401444 0.000000 3.843632 4.604845 5.135289 6.204994 6.737032 6.346862 5.299841 7.062030 6.841517 5.022813 2.434104 1.394523 0.000000 4.382434 5.092455 5.313372 6.425943 7.206384 7.050663 6.048673 7.887500 6.883665 4.916345 2.847233 2.437468 1.400364 0.000000 3.850784 4.523389 4.547607 5.750755 6.717064 6.708190 5.703988 7.654880 6.127501 3.943606 2.436826 2.774311 2.394230 1.400055 0.000000 2.565098 3.296266 3.439713 4.761971 5.698606 5.622549 4.548237 6.593129 5.264470 2.911965 1.404037 2.400113 2.772399 2.436372 1.394812 0.000000 2.789417 3.356130 3.244489 4.573707 5.653720 5.729214 4.726834 6.756570 4.963207 2.495038 2.171118 3.396729 3.856324 3.400476 2.130991 1.084555 0.000000 4.709541 5.292657 5.097850 6.250874 7.350248 7.494297 6.557761 8.486168 6.466626 4.312927 3.412692 3.861620 3.385643 2.155645 1.087442 2.145299 2.432109 0.000000 4.700420 5.418589 6.017135 6.987757 7.384422 6.908643 5.920309 7.509792 7.644470 5.996942 3.410168 2.145363 1.087575 2.154840 3.384988 3.859867 4.943885 4.292690 0.000000 2.755592 3.539220 4.551495 5.536111 5.691042 4.924469 3.774598 5.463751 6.424449 4.858148 2.156758 1.084262 2.142808 3.409170 3.858390 3.389765 4.307413 4.945762 2.450936 0.000000 1.586616 2.522309 3.211183 4.476090 5.078709 4.685303 3.483666 5.539632 5.232744 3.190010 2.568338 3.811792 4.944718 5.185327 4.331611 2.971880 2.668320 4.946736 5.889143 4.150407 0.000000 2.192938 2.620233 2.797380 4.046959 4.893721 4.807915 3.803147 5.766769 4.625052 2.504838 2.912970 4.291408 5.282626 5.282547 4.216573 2.874124 2.219243 4.644390 6.304065 4.799363 1.092751 0.000000 2.518823 3.063000 3.841591 4.830896 5.154303 4.615224 3.552722 5.299004 5.637303 4.076679 3.852292 4.950226 6.201629 6.585505 5.789205 4.421835 4.082812 6.406797 7.066408 5.038647 1.465343 2.065283 0.000000 3.527834 3.852072 4.617677 5.384769 5.499291 4.885477 4.011402 5.395651 6.187786 4.975013 4.943850 5.958387 7.256425 7.713557 6.946252 5.576104 5.221322 7.563713 8.070513 5.913362 2.625599 3.118504 1.160280 0.000000 2.619281 3.909152 4.575701 5.912434 6.575921 6.138885 4.856594 6.956132 6.609095 4.342730 2.951564 4.017272 4.920678 5.024179 4.200081 3.094075 2.859870 4.720586 5.837712 4.457738 1.540520 2.136303 2.449697 3.452357 0.000000 3.133283 4.592571 5.476487 6.798128 7.310811 6.680263 5.322963 7.383389 7.581634 5.361224 3.368797 4.080305 4.953502 5.243433 4.693178 3.763898 3.803807 5.310260 5.719406 4.340533 2.448232 3.270753 3.041951 3.859712 1.210916 0.000000 3.551262 4.626150 4.941954 6.276469 7.157115 6.951191 5.767719 7.859464 6.788773 4.426810 3.594427 4.754255 5.412866 5.162385 4.098436 3.177337 2.612556 4.309025 6.402487 5.403700 2.359031 2.330683 3.310150 4.271807 1.336349 2.257761 0.000000 4.767941 5.972618 6.315924 7.670336 8.566086 8.322772 7.089122 9.210332 8.155101 5.742362 4.548875 5.482085 5.897006 5.513557 4.569824 4.021263 3.614254 4.619780 6.801028 6.159225 3.711142 3.776189 4.567692 5.431135 2.358075 2.673633 1.447515 0.000000 5.248306 6.511201 6.985245 8.318998 9.112501 8.760279 7.500914 9.579056 8.865002 6.516404 5.235823 6.115567 6.630715 6.394508 5.545997 4.920760 4.550704 5.672791 7.474594 6.656849 4.083864 4.311301 4.637731 5.324854 2.651010 2.643446 2.092433 1.092059 0.000000 5.491055 6.541453 6.673845 7.982235 8.996412 8.905717 7.750025 9.846273 8.335258 5.962175 5.211396 6.210153 6.513014 5.924895 4.852231 4.436917 3.859565 4.658391 7.452964 6.981959 4.383003 4.192864 5.248421 6.094607 3.231028 3.727694 2.027977 1.088748 1.796469 0.000000 4.786402 6.095120 6.512141 7.903119 8.778151 8.479015 7.195905 9.353782 8.423015 5.952170 4.266297 4.972636 5.199146 4.792270 4.035319 3.741377 3.609810 4.131465 6.028261 5.681114 4.052995 4.238698 5.078962 6.020622 2.657923 2.695515 2.086609 1.092507 1.787626 1.795903 0.000000 1.535295 2.375868 3.745851 4.714346 4.698680 3.709688 2.341580 4.232061 5.743565 4.295023 2.580036 2.922523 4.310683 5.211873 5.007434 3.878981 4.263057 5.971193 4.902028 2.525019 2.587202 3.476773 2.849016 3.512873 3.369774 3.388129 4.580832 5.646055 5.900815 6.523263 5.597973 0.000000 2.417991 2.332988 3.654277 4.229028 3.822647 2.602898 1.466004 2.914752 5.313485 4.492318 3.548767 3.787045 5.144270 6.110580 5.947488 4.822246 5.156762 6.907288 5.635263 3.231610 3.510233 4.203231 3.437956 3.811282 4.598383 4.731218 5.743665 6.920627 7.181064 7.739268 6.940980 1.408769 0.000000 3.744834 3.698437 4.965243 5.345427 4.654725 3.278163 2.594901 3.106150 6.425787 5.857404 4.782289 4.764612 6.060957 7.176798 7.173160 6.118752 6.512358 8.174244 6.360011 3.972964 4.733655 5.506846 4.418136 4.512229 5.682843 5.602809 6.913077 8.006822 8.145916 8.892349 7.997773 2.438750 1.395680 0.000000 4.309322 4.692570 6.046201 6.600751 6.014339 4.655116 3.817843 4.494044 7.686849 6.827417 5.199748 5.006910 6.237540 7.434452 7.551826 6.575417 7.045885 8.582360 6.417466 4.107563 5.169196 6.105304 4.836932 4.889309 5.784850 5.410848 7.098552 8.004215 8.009283 8.981665 7.915242 2.789590 2.403121 1.396868 0.000000 3.883188 4.711502 6.100050 6.918376 6.600618 5.346714 4.226473 5.433587 7.987277 6.698779 4.592970 4.386485 5.567209 6.714304 6.836709 5.919584 6.423128 7.850133 5.780008 3.572515 4.596564 5.633506 4.442330 4.665295 4.872062 4.293692 6.202203 6.939673 6.893811 7.965598 6.775529 2.404535 2.778164 2.427546 1.399554 0.000000 2.646785 3.750664 5.099610 6.105229 6.051944 4.973668 3.660123 5.338798 7.129549 5.552541 3.304148 3.314953 4.563474 5.568165 5.544357 4.576198 5.051317 6.525902 4.982498 2.745838 3.337052 4.377550 3.483227 4.004250 3.560268 3.086037 4.872509 5.658072 5.727797 6.658188 5.494799 1.391552 2.428140 2.824846 2.434441 1.400430 0.000000 2.925249 4.296659 5.547522 6.697830 6.827014 5.860228 4.493427 6.322075 7.664462 5.809594 3.253470 3.278824 4.357209 5.235420 5.202084 4.344268 4.826315 6.129051 4.805831 2.937113 3.324591 4.373305 3.678408 4.312613 3.064572 2.318179 4.331650 4.893996 4.917485 5.937810 4.635830 2.152739 3.412300 3.907375 3.416806 2.163139 1.082533 0.000000 4.787596 5.742088 7.125185 7.987708 7.686880 6.427019 5.311286 6.474678 9.051263 7.666355 5.353187 5.037901 6.082163 7.235648 7.446096 6.626100 7.159349 8.446172 6.186375 4.228400 5.368810 6.441906 5.203499 5.370213 5.386777 4.599390 6.700334 7.250016 7.088505 8.315941 7.022498 3.388488 3.864520 3.408362 2.155905 1.086375 2.153583 2.486784 0.000000 4.578166 4.214397 5.325302 5.426787 4.487732 3.098251 2.899561 2.575590 6.468293 6.314186 5.629758 5.606164 6.860599 7.974928 7.977020 6.928575 7.289193 8.963548 7.118272 4.814816 5.566547 6.233607 5.159016 5.127073 6.639771 6.637215 7.828327 8.983154 9.138454 9.832423 9.010664 3.425469 2.161731 1.086480 2.162835 3.414781 3.911320 4.993851 4.308289 0.000000 5.891981 6.543288 6.651927 7.675077 8.483175 8.402659 7.475950 9.218272 8.021468 6.186786 4.357198 3.824537 2.536865 1.510057 2.536215 3.823589 4.666803 2.742046 2.741091 4.679094 6.652966 6.693020 8.069608 9.204147 6.378063 6.539113 6.372565 6.502031 7.402737 6.785731 5.676634 6.680387 7.550168 8.557876 8.765640 8.027472 6.949339 6.557709 8.461502 9.328912 0.000000 6.383141 7.138996 7.408684 8.436317 9.129814 8.915412 7.947026 9.652845 8.863292 7.042122 4.869096 4.078415 2.704075 2.165273 3.399993 4.571109 5.492749 3.727765 2.503367 4.758224 7.216613 7.395182 8.582831 9.688075 6.849963 6.825519 6.967290 6.995179 7.803480 7.374456 6.076054 6.958767 7.847643 8.724490 8.786774 8.001283 7.041378 6.609098 8.319579 9.514237 1.095035 0.000000 6.345926 6.762425 6.717462 7.585544 8.391228 8.432045 7.656484 9.236938 7.833617 6.266063 4.850595 4.314603 3.061391 2.161086 3.060183 4.311635 5.111784 3.171627 3.171827 5.126998 7.212002 7.161020 8.621324 9.750853 7.125695 7.387950 7.110349 7.363757 8.307620 7.588543 6.610652 7.171946 7.882957 8.894049 9.226340 8.624527 7.583170 7.314513 9.133004 9.570873 1.098056 1.765962 0.000000 6.386434 7.100655 7.118844 8.194927 9.119571 9.109948 8.152188 9.982774 8.467975 6.513458 4.870250 4.571568 3.400508 2.165603 2.704135 4.079330 4.744874 2.505477 3.726421 5.502226 6.918241 6.868911 8.366411 9.517894 6.484191 6.687200 6.266575 6.214983 7.147839 6.354666 5.379837 7.296402 8.257904 9.329029 9.520592 8.700014 7.545041 7.047120 9.104269 10.139305 1.095052 1.774900 1.765961 0.000000 5.391772 3.868032 3.412253 2.155648 1.086394 2.153429 3.390658 2.487800 2.478273 4.306780 6.180064 6.729339 7.682767 8.139158 7.674139 6.713561 6.647827 8.264616 8.280440 6.661704 6.129955 5.898366 6.123114 6.363007 7.638944 8.384295 8.187296 9.605035 10.152733 9.998028 9.838620 5.721882 4.738270 5.392262 6.783057 7.497464 7.049890 7.864846 8.579143 5.036746 9.353720 10.008127 9.175305 10.003966 0.000000 5.394707 5.714480 7.043315 7.496484 6.781535 5.390358 4.731592 5.040136 8.578101 7.864627 6.259510 5.975486 7.142402 8.390828 8.583132 7.643211 8.130781 9.625461 7.214639 5.016199 6.222805 7.162479 5.792604 5.711484 6.800002 6.352229 8.124191 8.985001 8.926379 9.982149 8.886171 3.876059 3.390192 2.153419 1.086523 2.156473 3.414801 4.309649 2.478489 2.489190 9.672614 9.621853 10.121644 10.458222 7.452049 0.000000 0.2433126 0.1748476 0.1569117 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= 729 729 729 730 730 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1130.94275033551 -1131.15979724706 -0.217046911551 -1131.42191191243 -0.262114665369 -1130.68482475495 0.737087157483 -1131.47904779428 -0.794223039333 -1131.55351171210 -0.074463917826 -1131.55361672548 -0.000105013378 -1131.55368646340 -0.000069737916 -1131.55368964768 -0.000003184285 -1131.55368991045 -0.000000262765 -1131.55368995297 -0.000000042525 -1131.55368995577 -0.000000002797 -1131.55368995632 -0.000000000550 -1131.55368995648 -0.000000000164 -1131.55368995652 -0.000000000035 -1131.55368996 15 1.126392201008e+03 -7.422620951687e+03 2.769363012867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1909047 IEndB= 1909047 NGot= 5502926848 MDV= 5501821930 LenX= 5501821930 LenY= 5501280970 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. PT6359.800S 2024-05-23T09:56:31.000 -10.23904 -10.23898 -10.23484 -10.20120 -10.19701 -10.19498 -10.19428 -10.19378 -10.19234 -10.18979 -10.18780 -10.18710 -10.18660 -10.18625 -10.18595 -10.18540 -10.18381 -10.18325 -10.18318 -10.18151 -10.18046 -10.17014 -1.13851 -1.05149 -0.93623 -0.91305 -0.87273 -0.85987 -0.84604 -0.80425 -0.78977 -0.77158 -0.76054 -0.75414 -0.74113 -0.72900 -0.71135 -0.67364 -0.64582 -0.62399 -0.60980 -0.60268 -0.59785 -0.58951 -0.58089 -0.55530 -0.53675 -0.53083 -0.51626 -0.50640 -0.50312 -0.49231 -0.48250 -0.47626 -0.46623 -0.46387 -0.45117 -0.44865 -0.44526 -0.43930 -0.43245 -0.42932 -0.42535 -0.42186 -0.41564 -0.41042 -0.39675 -0.39169 -0.38828 -0.38566 -0.37742 -0.37439 -0.36967 -0.36436 -0.35996 -0.35797 -0.35280 -0.34930 -0.34457 -0.33931 -0.33336 -0.30995 -0.29940 -0.27146 -0.26759 -0.26374 -0.25029 -0.23348 -0.05595 -0.05050 -0.03804 -0.02776 -0.02036 -0.01389 -0.00357 0.00502 0.00824 0.01184 0.01195 0.01427 0.01887 0.02187 0.02510 0.02738 0.03084 0.03967 0.04098 0.04370 0.04471 0.04941 0.05053 0.05371 0.05950 0.06360 0.06565 0.07028 0.07271 0.07559 0.07769 0.08560 0.08993 0.09271 0.09348 0.09998 0.10233 0.10498 0.10788 0.10910 0.11090 0.11290 0.11721 0.12045 0.12493 0.12892 0.13253 0.13416 0.13811 0.14038 0.14244 0.14443 0.14792 0.14877 0.15421 0.15758 0.15973 0.16116 0.16368 0.16487 0.16806 0.17106 0.17279 0.17457 0.17610 0.17901 0.18151 0.18520 0.18665 0.18844 0.18952 0.19436 0.19633 0.19888 0.20096 0.20255 0.20385 0.20635 0.20832 0.21081 0.21442 0.21798 0.22019 0.22287 0.22716 0.23067 0.23246 0.23377 0.23577 0.23648 0.24024 0.24271 0.24466 0.24820 0.24964 0.25054 0.25413 0.25549 0.25975 0.26056 0.26246 0.26484 0.26735 0.27070 0.27129 0.27613 0.27697 0.28175 0.28292 0.28472 0.28673 0.28916 0.29143 0.29641 0.29991 0.30357 0.30535 0.30674 0.31079 0.31490 0.31877 0.32186 0.32378 0.33046 0.33323 0.33822 0.33954 0.34170 0.34576 0.35156 0.35409 0.35572 0.36193 0.36813 0.36980 0.37236 0.37610 0.38174 0.38730 0.39049 0.39765 0.40096 0.40164 0.40620 0.41142 0.41553 0.42677 0.43873 0.44540 0.45297 0.45855 0.46680 0.47196 0.48416 0.48855 0.49967 0.51105 0.51442 0.51748 0.52017 0.52706 0.53634 0.54070 0.54813 0.55047 0.55156 0.56096 0.56325 0.56593 0.56994 0.57272 0.58156 0.59018 0.59356 0.59483 0.59843 0.60229 0.60880 0.60996 0.61782 0.62448 0.62796 0.62914 0.63440 0.63800 0.64333 0.64685 0.64992 0.65244 0.66027 0.66166 0.67288 0.67411 0.67850 0.67875 0.68636 0.69121 0.69460 0.69610 0.70236 0.70665 0.70764 0.71032 0.71212 0.71793 0.71912 0.72390 0.72846 0.73158 0.73513 0.73883 0.74593 0.74724 0.74969 0.75949 0.76244 0.76502 0.76787 0.77407 0.78111 0.78341 0.79331 0.79564 0.79793 0.79929 0.81040 0.81232 0.82213 0.82498 0.82713 0.83808 0.84050 0.84246 0.85107 0.85508 0.86325 0.87145 0.87774 0.87974 0.89000 0.90076 0.91167 0.91830 0.92055 0.92659 0.93367 0.93582 0.94372 0.94845 0.95996 0.96586 0.97234 0.97746 0.98861 0.99588 1.00761 1.01303 1.01935 1.02146 1.02251 1.02879 1.03480 1.03888 1.04923 1.05552 1.06348 1.07145 1.07353 1.07526 1.07839 1.08075 1.08770 1.09017 1.09109 1.11019 1.11532 1.11715 1.12500 1.14188 1.14826 1.15395 1.15862 1.17360 1.18385 1.20098 1.20484 1.21953 1.22946 1.24750 1.25243 1.26573 1.27520 1.29786 1.30453 1.31517 1.32583 1.32911 1.33931 1.35180 1.35521 1.36794 1.37432 1.38853 1.39156 1.40634 1.43382 1.44280 1.45090 1.45418 1.46006 1.46858 1.48283 1.48502 1.49244 1.49477 1.49582 1.50810 1.51572 1.52225 1.52607 1.53084 1.53358 1.54383 1.55537 1.55758 1.56316 1.56444 1.56540 1.57156 1.58035 1.58501 1.59031 1.59736 1.60609 1.61449 1.61914 1.62485 1.63302 1.64602 1.64826 1.65780 1.66016 1.67015 1.67515 1.68641 1.69515 1.70059 1.71116 1.71665 1.72211 1.72988 1.73337 1.73825 1.74054 1.75263 1.75582 1.76112 1.76797 1.77682 1.78613 1.79319 1.80502 1.81383 1.82535 1.83154 1.83316 1.83867 1.84825 1.85352 1.86220 1.86557 1.88211 1.88497 1.89227 1.90372 1.91105 1.92092 1.92284 1.92754 1.93662 1.94035 1.94799 1.95437 1.96383 1.96864 1.97374 1.98368 1.99111 1.99315 1.99468 2.00435 2.00917 2.01058 2.02403 2.03585 2.03885 2.05111 2.06003 2.06833 2.07243 2.08068 2.09109 2.10193 2.10923 2.11404 2.12410 2.13179 2.14506 2.15377 2.16447 2.17471 2.18351 2.19544 2.20900 2.22636 2.23271 2.25736 2.26720 2.28282 2.28494 2.29933 2.33004 2.33998 2.34291 2.36255 2.39381 2.39986 2.40858 2.41410 2.42141 2.42497 2.42866 2.43315 2.43800 2.44856 2.45219 2.48633 2.48882 2.50087 2.51436 2.52517 2.53875 2.55254 2.55975 2.57648 2.58353 2.60063 2.61195 2.62161 2.62697 2.63975 2.64491 2.65792 2.67644 2.69762 2.69865 2.71383 2.71493 2.72026 2.72972 2.73480 2.74453 2.74728 2.75126 2.75426 2.76165 2.76953 2.76966 2.78381 2.78763 2.79276 2.79744 2.79886 2.80993 2.82231 2.82495 2.83395 2.83927 2.84736 2.85182 2.85905 2.85965 2.87154 2.87253 2.87767 2.87978 2.88923 2.89080 2.90614 2.91256 2.93063 2.93618 2.94512 2.95074 2.95326 2.96409 2.97092 2.98996 3.00182 3.01056 3.02828 3.03547 3.04320 3.05374 3.08302 3.08712 3.11435 3.11875 3.13032 3.14396 3.16394 3.17706 3.18522 3.20437 3.22019 3.22748 3.23147 3.25255 3.26687 3.30600 3.31832 3.34732 3.36669 3.38647 3.39571 3.40974 3.43186 3.45555 3.47037 3.51762 3.53415 3.54715 3.55623 3.57229 3.58587 3.60548 3.60714 3.65261 3.66497 3.68556 3.72856 3.73925 3.77663 3.79973 3.81391 3.82124 3.83265 3.89855 3.93555 4.00249 4.01332 4.02640 4.02826 4.03373 4.04203 4.06007 4.09541 4.11682 4.15564 4.16990 4.17481 4.18861 4.23810 4.26795 4.29923 4.38207 4.46455 4.62750 4.66628 4.83387 4.85215 4.86462 5.08045 5.12664 5.25785 5.39249 5.61387 5.88087 23.56264 23.65010 23.73895 23.79312 23.82898 23.88488 23.91115 23.93099 23.95850 23.97233 23.98129 23.98313 23.99662 24.00207 24.06506 24.07318 24.07835 24.08683 24.09901 24.10976 24.17198 24.17723 24.18365 24.36159 35.87635 49.90066 50.01868 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H 1.650992 0.406533 -0.484162 -0.617602 -0.466977 -0.112411 0.270553 0.143560 0.149270 0.144513 0.388828 -0.528987 -0.732330 0.511349 -0.399926 -0.467630 0.152301 0.138311 0.138211 0.165863 0.403192 0.236142 -0.513671 -0.307447 -0.521190 -0.259144 0.025346 -0.225617 0.175726 0.176802 0.180700 0.539312 0.239783 -0.232619 -0.390507 -0.577723 -0.232455 0.167360 0.146628 0.142242 -0.405325 0.152502 0.176885 0.153178 0.150682 0.148956 0.00000 -3.8351 5.6916 0.8436 6.9148 -163.4365 -138.0565 -146.2755 17.1911 -2.3843 12.4425 -14.1804 11.1997 2.9807 17.1911 -2.3843 12.4425 -3.4705 86.4361 -4.8476 -40.6687 70.3685 10.3905 -8.6980 14.7254 -14.0296 52.6439 -3424.8247 -5177.7882 -2450.6750 246.0539 27.6638 253.4112 186.2802 -68.2341 81.4780 -1383.8085 -920.7136 -1292.5508 43.5097 13.2794 29.2467 GINC-KIMIK2175 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1131.55369 RMSD=7.474e-09 Dipole=-1.5088404,2.2392597,0.3319023 Quadrupole=-10.5427646,8.3266931,2.2160715,12.7811692,-1.7726431,9.2507078 PG=C01 [X(C24H19N1O2)] 0 0.071094 -0.268333 0.197587 0 -0.915644 -1.152113 0.979886 0 -1.592802 -0.861843 2.157969 0 -2.448785 -1.82853 2.700224 0 -2.620747 -3.063912 2.064053 0 -1.942768 -3.354446 0.87689 0 -1.088079 -2.390694 0.338545 0 -2.079275 -4.312694 0.383291 0 -2.985946 -1.614971 3.619812 0 -1.475529 0.100157 2.64938 0 -0.59147 1.059527 -0.199947 0 -1.185167 1.217658 -1.459536 0 -1.843067 2.398734 -1.801475 0 -1.937765 3.468053 -0.902248 0 -1.349423 3.307271 0.357973 0 -0.696188 2.125562 0.707756 0 -0.258986 2.059829 1.698106 0 -1.39992 4.117359 1.08167 0 -2.285659 2.490261 -2.790694 0 -1.130476 0.414855 -2.186269 0 1.327739 -0.009099 1.130856 0 0.968877 0.26162 2.126865 0 2.131077 -1.224647 1.286808 0 2.769379 -2.184423 1.419662 0 2.235211 1.137443 0.645946 0 2.765878 1.197271 -0.440852 0 2.35183 2.062981 1.60282 0 3.130961 3.232146 1.254527 0 4.148623 2.940428 0.986463 0 3.127537 3.856046 2.146777 0 2.661019 3.750915 0.415715 0 0.415841 -1.181342 -0.987611 0 -0.265536 -2.409199 -0.874818 0 -0.104549 -3.407427 -1.836871 0 0.743244 -3.165955 -2.920466 0 1.414318 -1.943417 -3.037995 0 1.254007 -0.941936 -2.072313 0 1.777292 0.001352 -2.163184 0 2.067262 -1.766403 -3.888019 0 -0.630675 -4.353661 -1.745921 0 -2.669591 4.737177 -1.268346 0 -2.621468 4.930652 -2.345079 0 -3.731317 4.669967 -0.996413 0 -2.254255 5.604604 -0.7447 0 -3.289395 -3.803024 2.496344 0 0.879665 -3.931778 -3.679042