Gaussian 09 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (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=512 332.22499999999985 1 1 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0031,.0008,.5316;.0177,-1.254,-.2144;.7636,-1.3574,-1.4116;-.7211,-2.3709,.2405;.7948,-2.5502,-2.1196;1.3501,-.5149,-1.7588;-.7153,-3.5583,-.4784;-1.3337,-2.2873,1.1304;.0494,-3.6275,-1.6415;1.3804,-2.6515,-3.0238;-1.2929,-4.4139,-.1537;-.0058,.0049,1.9551;-.575,1.092,2.6858;.559,-1.0789,2.6959;-.5872,1.0805,4.0653;-1.0621,1.8994,2.1517;.5633,-1.0588,4.0742;1.0446,-1.892,2.1691;-.0119,.0149,4.788;-1.0566,1.8973,4.6041;1.0245,-1.8749,4.6216;-.0204,1.252,-.2206;.7165,2.3711,.232;-.7616,1.35,-1.4211;.7131,3.5554,-.4921;1.3259,2.2916,1.1245;-.7903,2.5396,-2.1346;-1.3468,.5059,-1.7668;-.0471,3.6192,-1.6584;-1.3726,2.6368,-3.0415;1.2893,4.4126,-.169;.0162,.0285,6.2867;1.0019,.371,6.631;-.7349,.7055,6.7012;-.1357,-.9751,6.6964;-.0618,4.8818,-2.4257;-.7384,4.9195,-3.4519;.6027,5.8218,-1.9933;.0667,-4.8934,-2.4032;.7471,-4.9358,-3.4267;-.5996,-5.8314,-1.9692; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-189687.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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 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 41 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= 662 RedAO= T EigKep= 1.37D-06 NBF= 662 NBsUse= 654 1.00D-06 EigRej= 9.36D-07 NBFU= 654 Grimme-D3 -0.0420095320 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 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0031,.0008,.5316;.0177,-1.254,-.2144;.7636,-1.3574,-1.4115;-.7211,-2.3709,.2405;.7948,-2.5502,-2.1196;1.3501,-.5149,-1.7588;-.7153,-3.5583,-.4784;-1.3337,-2.2873,1.1304;.0494,-3.6275,-1.6415;1.3804,-2.6515,-3.0238;-1.2929,-4.4139,-.1537;-.0058,.0049,1.9551;-.575,1.092,2.6858;.559,-1.0789,2.6959;-.5872,1.0805,4.0653;-1.0621,1.8994,2.1517;.5633,-1.0588,4.0742;1.0446,-1.892,2.1691;-.0119,.0149,4.788;-1.0566,1.8973,4.6041;1.0245,-1.875,4.6216;-.0204,1.252,-.2206;.7165,2.3711,.232;-.7616,1.35,-1.4211;.7131,3.5554,-.4922;1.3259,2.2916,1.1245;-.7903,2.5396,-2.1346;-1.3468,.5059,-1.7668;-.0471,3.6192,-1.6584;-1.3726,2.6368,-3.0415;1.2893,4.4126,-.169;.0162,.0285,6.2867;1.0019,.3709,6.631;-.7349,.7055,6.7012;-.1357,-.9751,6.6964;-.0618,4.8818,-2.4257;-.7384,4.9195,-3.4519;.6027,5.8218,-1.9933;.0667,-4.8934,-2.4032;.7471,-4.9358,-3.4267;-.5996,-5.8314,-1.9692; 0.000000 1.459959 0.000000 2.491731 1.414339 0.000000 2.495047 1.414251 2.441404 0.000000 3.764740 2.431852 1.387415 2.810651 0.000000 2.709835 2.169506 1.083688 3.425096 2.140287 0.000000 3.767656 2.432515 2.811007 1.388148 2.447445 3.894542 0.000000 2.713776 2.168488 3.424133 1.083619 3.893802 4.323348 2.141555 0.000000 4.229655 2.769712 2.390808 2.390519 1.394498 3.375412 1.393668 3.375272 0.000000 4.646586 3.421045 2.157472 3.892422 1.082127 2.483216 3.419581 4.975626 2.152890 0.000000 4.650080 3.421477 3.892720 2.157860 3.419998 4.976309 1.082156 2.484552 2.152635 4.300044 0.000000 1.423506 2.508380 3.712481 3.015935 4.875719 3.987728 4.372894 2.774469 5.112036 5.811077 5.062554 0.000000 2.481565 3.777017 4.957824 4.241760 6.183336 5.103209 5.626535 3.796675 6.433439 7.101982 6.236452 1.428204 0.000000 2.483144 2.965377 4.121988 3.055659 5.040761 4.559428 4.224688 2.737468 5.056491 5.988632 4.761518 1.429146 2.449350 0.000000 3.740834 4.912370 6.145281 5.153580 7.303757 6.341844 6.494693 4.529166 7.425517 8.249623 6.963238 2.438830 1.379654 2.802189 0.000000 2.711192 4.087514 5.161081 4.690861 6.441303 5.190320 6.068334 4.318011 6.794856 7.311844 6.725020 2.177984 1.083682 3.434357 2.135013 0.000000 3.740795 4.327555 5.497554 4.250731 6.375033 5.910927 5.348749 3.711355 6.287420 7.320338 5.707653 2.438410 2.801730 1.378456 2.429058 3.884480 0.000000 2.713208 2.672511 3.631187 2.658279 4.346054 4.173444 3.589336 2.625203 4.303816 5.258919 4.149611 2.178792 3.434306 1.083685 3.885114 4.337394 2.134350 0.000000 4.256397 5.160852 6.396803 5.184067 7.412478 6.707929 6.402949 4.519445 7.389777 8.370985 6.758335 2.832891 2.428336 2.428808 1.410265 3.406584 1.411752 3.407482 0.000000 4.614311 5.856849 7.077801 6.113225 8.271420 7.217915 7.464127 5.445618 8.411584 9.209653 7.907229 3.420931 2.135538 3.887122 1.085300 2.452486 3.412274 4.970252 2.160782 0.000000 4.615472 4.978564 6.060960 4.742093 6.778838 6.531890 5.645464 4.233225 6.576388 7.693070 5.883887 3.421334 3.887042 2.135104 3.412003 4.969960 1.085575 2.452707 2.161748 4.308303 0.000000 1.460003 2.506285 2.973598 3.718723 4.327518 2.714102 4.867134 4.009575 5.082656 5.005824 5.807459 2.507859 2.963149 3.778237 4.326644 2.670565 4.911826 4.090137 5.159138 4.976777 5.858060 0.000000 2.495139 3.718691 4.074984 4.955088 5.454825 3.562847 6.141088 5.168269 6.319643 6.022311 7.086796 3.014949 3.053708 4.242452 4.249675 2.659142 5.152718 4.693991 5.180709 4.741749 6.114968 1.414255 0.000000 2.491778 2.973930 3.107515 4.075211 4.256953 2.837499 4.998251 4.479636 5.047930 4.813461 5.925467 3.712118 4.119236 4.959236 5.495850 3.627258 6.144652 5.163557 6.395165 6.057270 7.078534 1.414362 2.441396 0.000000 3.767767 4.867329 4.998397 6.141204 6.319300 4.310200 7.255754 6.399937 7.304476 6.736542 8.224879 4.371762 4.222180 5.627130 5.346647 3.589360 6.493479 6.071718 6.398539 5.643894 7.465700 2.432556 1.388159 2.811021 0.000000 2.713874 4.009336 4.479179 5.168161 5.852249 4.023735 6.399788 5.295238 6.656972 6.453383 7.311307 2.773506 2.736791 3.797070 3.711487 2.628944 4.528535 4.321139 4.516033 4.235547 5.448023 2.168470 1.083612 3.424114 2.141553 0.000000 3.764781 4.327938 4.257259 5.455090 5.330907 3.748699 6.319252 5.852648 6.243471 5.696560 7.247575 4.875014 5.037593 6.184492 6.372499 4.342268 7.302716 6.444123 7.409593 6.774467 8.272114 2.431861 2.810610 1.387411 2.447415 3.893750 0.000000 2.709928 2.714641 2.837647 3.563249 3.748425 2.883678 4.310107 4.024407 4.364661 4.357477 5.177827 3.987782 4.556851 5.104924 5.909420 4.168622 6.341515 5.192308 6.707384 6.527586 7.218323 2.169572 3.425125 1.083691 3.894556 4.323383 2.140242 0.000000 4.229756 5.083038 5.048289 6.319880 6.243628 4.365020 7.304512 6.657264 7.247345 6.574535 8.267223 5.111044 5.053442 6.434291 6.284739 4.301690 7.424256 6.798117 7.385727 6.572946 8.412682 2.769765 2.390509 2.390851 1.393639 3.375246 1.394517 3.375422 0.000000 4.646606 5.006338 4.813927 6.022635 5.696677 4.357957 6.736517 6.453834 6.574425 5.962038 7.619565 5.810435 5.985295 7.103203 7.317480 5.254401 8.248530 7.314518 8.368200 7.687781 9.210055 3.421048 3.892383 2.157454 3.419552 4.975577 1.082129 2.483122 2.152902 0.000000 4.650187 5.807615 5.925638 7.086878 7.247703 5.177970 8.224908 7.311370 8.267262 7.619712 9.196418 5.061285 4.759314 6.236763 5.705527 4.150922 6.961872 6.728535 6.753116 5.883227 7.909043 3.421506 2.157862 3.892736 1.082156 2.484539 3.419982 4.976325 2.152613 4.300032 0.000000 5.755120 6.626298 7.857592 6.546495 8.827250 8.173366 7.691979 5.811397 8.730554 9.784128 7.932608 4.331643 3.800941 3.796619 2.530856 4.664922 2.525126 4.658338 1.498981 2.733966 2.722478 6.621390 6.529737 7.858859 7.673167 5.786631 8.824579 8.181962 8.719049 9.785003 7.906733 0.000000 6.192687 7.104094 8.229644 7.164154 9.227612 8.443638 8.302541 6.540527 9.237371 10.123995 8.613532 4.797219 4.309479 4.217008 3.100233 5.163426 2.962046 5.003149 2.133373 3.267362 3.013666 6.983255 6.710413 8.300952 7.807934 5.840869 9.205999 8.721154 8.964733 10.214179 7.915636 1.098847 0.000000 6.252665 7.227112 8.504020 7.155798 9.526067 8.798216 8.350338 6.352151 9.433500 10.503407 8.573769 4.852602 4.037163 4.571753 2.666519 4.714963 3.420414 5.518510 2.158740 2.433437 3.752205 6.980019 6.836054 8.147922 7.871675 6.153245 9.024282 8.492467 8.879531 9.952705 8.064679 1.092923 1.770144 0.000000 6.242934 6.918081 8.166628 6.630971 9.003788 8.597074 7.647700 5.842762 8.751573 9.979609 7.751661 4.843215 4.533320 4.061682 3.369232 5.456689 2.715030 4.767658 2.153423 3.671000 2.541757 7.267597 7.328824 8.467113 8.539381 6.622197 9.527171 8.676766 9.535099 10.459513 8.842540 1.094535 1.763571 1.784220 0.000000 5.707299 6.522584 6.374799 7.755280 7.487457 5.618105 8.686478 8.103036 8.546065 7.693442 9.648203 6.555870 6.383822 7.883339 7.540538 5.554067 8.827855 8.259549 8.702166 7.701677 9.823403 4.247309 3.738036 3.737997 2.469536 4.608583 2.470124 4.607997 1.477544 2.671606 2.671808 9.973310 10.173698 10.059598 10.840737 0.000000 6.372026 7.011800 6.769004 8.172129 7.740960 6.063156 8.984221 8.560928 8.772092 7.873613 9.914567 7.343456 7.235143 8.686795 8.442128 6.373822 9.699346 9.009475 9.616627 8.610143 10.698348 4.940394 4.709803 4.106837 3.567608 5.666624 2.720705 4.763351 2.320617 2.404509 3.891777 10.923894 11.197471 10.992877 11.751476 1.229705 0.000000 6.373871 7.319404 7.204591 8.594317 8.375163 6.384984 9.592670 8.903070 9.472016 8.571146 10.571072 7.056725 6.756622 8.343334 7.784811 5.944559 9.173866 8.776283 8.949031 7.853773 10.157562 4.941034 4.107611 4.710210 2.720724 4.765118 3.568420 5.666628 2.320765 3.891665 2.405334 10.122521 10.210333 10.176488 11.056868 1.229720 2.177174 0.000000 5.707207 4.247267 3.737952 3.738064 2.470078 4.607993 2.469586 4.608634 1.477555 2.671541 2.671863 6.556987 7.882619 6.387028 8.829366 8.256148 7.543752 5.556158 8.706955 9.822389 7.705645 6.522129 7.755002 6.374256 8.686373 8.102756 7.487094 5.617501 8.545924 7.693071 9.648208 9.987060 10.497880 10.718281 9.909463 9.776114 9.901640 10.736482 0.000000 6.371920 4.940331 4.106771 4.709819 2.720636 4.763339 3.567650 5.666661 2.320622 2.404410 3.891827 7.344459 8.685902 7.238580 9.700842 9.006168 8.445611 6.376973 9.621116 10.697609 8.615155 7.011208 8.171748 6.768278 8.984047 8.560548 7.740447 6.062338 8.771858 7.873085 9.914540 10.932827 11.374685 11.687382 10.906110 9.901587 9.966688 10.853640 1.229703 0.000000 6.373789 4.941006 4.710174 4.107648 3.568382 5.666623 2.720774 4.765185 2.320772 3.891601 2.405401 7.057997 8.342871 6.759579 9.175519 8.772739 7.787997 5.945410 8.954537 10.156314 7.856847 7.319035 8.594104 7.204114 9.592573 8.902888 8.374804 6.384452 9.471858 8.570747 10.571071 10.142784 10.723682 10.859352 9.944418 10.736421 10.853602 11.715121 1.229718 2.177174 0.000000 0.1944531 0.1337714 0.0823250 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= 658 658 660 660 661 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1180.88466444841 -1181.05350648379 -0.168842035387 -1181.51039277688 -0.456886293091 -1181.53443975560 -0.024046978720 -1181.54180563431 -0.007365878706 -1181.54225089398 -0.000445259673 -1181.54229700711 -0.000046113131 -1181.54230191093 -0.000004903819 -1181.54230211928 -0.000000208344 -1181.54230223600 -0.000000116722 -1181.54230224542 -0.000000009421 -1181.54230224623 -0.000000000806 -1181.54230224636 -0.000000000137 -1181.54230224644 -0.000000000080 -1181.54230224659 -0.000000000144 -1181.54230225 15 1.176517769542e+03 -6.916555932458e+03 2.464516289698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1706984 IEndB= 1706984 NGot= 5502926848 MDV= 5501957065 LenX= 5501957065 LenY= 5501483033 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. PT3980.900S 2024-05-22T17:10:04.000 -14.58571 -10.29406 -10.27889 -10.27888 -10.25188 -10.25186 -10.24589 -10.24573 -10.23656 -10.23656 -10.23610 -10.23609 -10.23324 -10.23281 -10.23281 -10.23277 -10.23266 -10.23266 -10.21557 -10.21548 -10.19107 -1.26530 -1.26530 -1.09261 -1.09261 -0.94559 -0.92622 -0.91483 -0.88328 -0.84477 -0.82993 -0.80876 -0.80769 -0.79779 -0.78610 -0.74123 -0.73252 -0.68066 -0.67153 -0.66885 -0.65412 -0.63434 -0.63354 -0.60987 -0.59811 -0.59593 -0.56957 -0.56952 -0.56641 -0.55879 -0.55035 -0.54977 -0.51468 -0.51271 -0.50848 -0.50373 -0.49604 -0.49340 -0.48055 -0.47959 -0.47241 -0.46998 -0.45061 -0.44635 -0.43292 -0.42627 -0.42373 -0.41362 -0.40453 -0.40374 -0.40275 -0.39325 -0.38091 -0.35124 -0.35124 -0.35109 -0.35104 -0.34848 -0.33286 -0.33248 -0.31917 -0.31444 -0.30810 -0.30213 -0.29599 -0.17993 -0.13257 -0.11733 -0.07407 -0.06163 -0.05464 -0.05226 -0.04415 -0.01137 -0.00157 0.00349 0.00419 0.01831 0.01971 0.01982 0.02306 0.02414 0.02781 0.04157 0.04312 0.04513 0.04526 0.05264 0.05425 0.06526 0.06630 0.07152 0.07206 0.07751 0.08163 0.08600 0.08744 0.08842 0.09176 0.09655 0.09819 0.10046 0.10292 0.10547 0.10993 0.11611 0.11854 0.12064 0.12186 0.12379 0.12613 0.12786 0.13013 0.13367 0.13729 0.14304 0.14540 0.14879 0.14959 0.15421 0.15608 0.15802 0.15925 0.16401 0.16547 0.16785 0.16990 0.17327 0.17642 0.18091 0.18267 0.18418 0.18486 0.18578 0.18748 0.19004 0.19452 0.19632 0.19778 0.19927 0.20237 0.20310 0.20791 0.20806 0.21194 0.21396 0.21695 0.21957 0.22372 0.22609 0.23113 0.23227 0.23297 0.23606 0.23829 0.23879 0.24144 0.24378 0.24548 0.24850 0.25163 0.25312 0.25446 0.26126 0.26402 0.26601 0.26989 0.27050 0.27545 0.27649 0.27858 0.28200 0.28590 0.28917 0.29038 0.29319 0.29871 0.30100 0.30391 0.30656 0.30904 0.31118 0.31545 0.31685 0.31856 0.32314 0.32960 0.33410 0.33536 0.33802 0.34170 0.35179 0.35421 0.35589 0.35828 0.36483 0.36789 0.37150 0.38256 0.38946 0.39251 0.39441 0.41052 0.41284 0.41461 0.42321 0.42657 0.42864 0.44040 0.45760 0.47430 0.47523 0.48062 0.48453 0.48492 0.49064 0.49448 0.49664 0.50328 0.51401 0.51732 0.53018 0.53361 0.53689 0.54853 0.54985 0.55224 0.55804 0.56287 0.56946 0.57380 0.57934 0.58219 0.58610 0.58652 0.59670 0.60400 0.60788 0.61387 0.62043 0.62462 0.62738 0.62956 0.63912 0.64200 0.64338 0.65036 0.65354 0.65912 0.66660 0.66809 0.67312 0.67799 0.68233 0.68569 0.68931 0.69384 0.69706 0.70178 0.70312 0.71199 0.71347 0.72017 0.72280 0.72872 0.73552 0.73620 0.74118 0.75690 0.76093 0.76422 0.76874 0.77736 0.78973 0.79922 0.80104 0.81173 0.82176 0.82672 0.82894 0.83515 0.85198 0.85574 0.85856 0.86200 0.86680 0.86962 0.88347 0.88519 0.88715 0.89017 0.89994 0.90071 0.91368 0.92145 0.92473 0.92640 0.93958 0.94405 0.95334 0.96302 0.96634 0.97663 0.98668 0.99177 0.99753 1.00088 1.00425 1.00605 1.01355 1.01864 1.02609 1.03457 1.03600 1.04455 1.04689 1.04910 1.05897 1.05942 1.07325 1.07578 1.08203 1.09230 1.09900 1.10086 1.10298 1.10780 1.13925 1.14813 1.16146 1.16572 1.17009 1.17969 1.18822 1.19677 1.20231 1.20339 1.20622 1.22365 1.24914 1.25516 1.26620 1.26974 1.30450 1.31303 1.33080 1.34336 1.34598 1.34983 1.36123 1.38339 1.39043 1.43224 1.45198 1.45266 1.45907 1.46937 1.47354 1.47806 1.48444 1.48845 1.49336 1.50204 1.50827 1.51040 1.52121 1.52756 1.53303 1.53684 1.54188 1.54359 1.54669 1.56099 1.56448 1.56712 1.57014 1.57189 1.58618 1.59927 1.60451 1.62732 1.63311 1.66013 1.66327 1.66501 1.67473 1.67694 1.68498 1.69634 1.71461 1.72207 1.73459 1.74849 1.75030 1.75962 1.76228 1.76672 1.76825 1.78822 1.79596 1.80398 1.80646 1.82199 1.82296 1.84198 1.84210 1.86543 1.86787 1.87485 1.87997 1.88221 1.88834 1.89049 1.89735 1.90364 1.91408 1.92615 1.93437 1.93884 1.94485 1.95516 1.95775 1.96312 1.96657 1.97026 1.98081 1.98301 1.99174 2.00533 2.00895 2.01714 2.04711 2.05389 2.06015 2.06697 2.07708 2.08727 2.11038 2.12688 2.14407 2.16543 2.18007 2.19149 2.21008 2.21968 2.23363 2.24227 2.24507 2.24999 2.28097 2.28586 2.29524 2.31354 2.32572 2.33298 2.35280 2.38479 2.38513 2.39138 2.40014 2.41141 2.41668 2.42159 2.43089 2.43708 2.44698 2.45150 2.47895 2.52641 2.54480 2.56282 2.58592 2.58976 2.59331 2.59673 2.61329 2.63129 2.65353 2.65451 2.66241 2.66433 2.66926 2.68239 2.70105 2.71411 2.71859 2.72194 2.72531 2.73747 2.74083 2.74441 2.74817 2.75034 2.75165 2.75923 2.76431 2.76835 2.78258 2.78751 2.79201 2.79653 2.79930 2.81060 2.82141 2.82243 2.82915 2.83086 2.84330 2.85300 2.85706 2.86388 2.86763 2.87218 2.87903 2.88937 2.90076 2.90748 2.90963 2.91946 2.92335 2.93058 2.93867 2.95133 2.98406 2.99444 3.03179 3.04959 3.05545 3.07385 3.08395 3.09494 3.15332 3.16931 3.17642 3.19647 3.20010 3.21020 3.22825 3.23153 3.29039 3.29418 3.33265 3.33953 3.33966 3.34605 3.35538 3.36735 3.41714 3.42943 3.47459 3.48322 3.48955 3.49228 3.50804 3.51637 3.53581 3.55753 3.55758 3.60743 3.63294 3.64976 3.65737 3.65801 3.74818 3.74914 3.77552 3.78599 3.79252 3.79278 3.79973 3.81156 3.90797 3.96965 3.97205 3.98038 4.11848 4.12761 4.13305 4.13406 4.14343 4.14735 4.28546 4.41279 4.48539 4.51005 4.51131 4.69468 4.70222 4.77991 4.79553 4.79590 4.96097 4.96247 4.98633 4.98815 5.07830 5.08010 5.14174 5.14177 5.69880 5.70374 6.22499 6.22608 23.48592 23.62698 23.64557 23.83226 23.87381 23.87935 23.89572 23.90227 23.90642 23.91419 23.94447 23.97335 23.97425 23.98155 24.06242 24.06592 24.08027 24.12920 24.13228 24.14179 35.36521 35.36785 49.86444 49.86486 49.96460 49.96642 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 1.260949 1.114371 -0.541902 -0.503242 -0.436921 0.196199 -0.416587 0.196261 0.052364 0.188710 0.188461 0.793283 -0.311237 -0.267381 -0.873303 0.200932 -0.704655 0.201123 0.740274 0.167270 0.168967 1.105093 -0.495565 -0.532253 -0.417987 0.196113 -0.444624 0.196025 0.059182 0.188739 0.188494 -0.538256 0.206159 0.168768 0.175463 -0.172324 -0.030803 -0.031446 -0.172409 -0.030967 -0.031336 1.00000 0.0794 0.0450 13.0341 13.0344 -141.0630 -189.0881 -105.1123 -0.1359 0.6341 0.2752 4.0248 -44.0003 39.9755 -0.1359 0.6341 0.2752 0.7899 0.6194 314.6771 -0.6947 0.6018 -9.8017 4.0040 -0.0728 233.7263 -13.8841 -470.4943 -11339.8207 -5093.4545 29.3498 4.7382 -25.5467 -2.8409 26.1285 9.8893 -1497.7839 -1132.7219 -3152.4971 4.5791 -1.2185 11.2539 GINC-KIMIK2187 EGARCIAP 2024-05-22T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-1181.5423022 RMSD=8.647e-09 Dipole=0.0318653,0.0162582,5.1283794 Quadrupole=2.9923514,-32.7131822,29.7208307,-0.1010676,0.4714588,0.2046278 PG=C01 [X(C20H15N2O4)] 0 -0.003083 0.000845 0.531644 0 0.017685 -1.253961 -0.214352 0 0.763591 -1.357444 -1.411545 0 -0.721081 -2.370856 0.240483 0 0.794755 -2.550194 -2.119568 0 1.350093 -0.514938 -1.75879 0 -0.715306 -3.558331 -0.478422 0 -1.33374 -2.287269 1.130366 0 0.04942 -3.627477 -1.641488 0 1.380421 -2.651541 -3.023848 0 -1.292891 -4.4139 -0.153678 0 -0.005805 0.004894 1.955142 0 -0.575036 1.09205 2.685781 0 0.559039 -1.078914 2.695932 0 -0.587197 1.080518 4.065333 0 -1.062098 1.899423 2.15166 0 0.563271 -1.058797 4.074235 0 1.044598 -1.891951 2.169077 0 -0.011909 0.014859 4.788009 0 -1.056644 1.897331 4.604139 0 1.024474 -1.874952 4.621643 0 -0.02035 1.252028 -0.220588 0 0.716508 2.371102 0.231994 0 -0.76164 1.349995 -1.421134 0 0.713139 3.555411 -0.492152 0 1.325888 2.291583 1.124489 0 -0.790339 2.539582 -2.134555 0 -1.346824 0.505931 -1.766825 0 -0.047113 3.619205 -1.658418 0 -1.372627 2.636778 -3.041471 0 1.289271 4.412555 -0.168983 0 0.016196 0.028457 6.286665 0 1.001885 0.370946 6.631024 0 -0.734932 0.705534 6.701217 0 -0.135738 -0.975056 6.696402 0 -0.06182 4.881801 -2.425733 0 -0.738397 4.919534 -3.451888 0 0.602722 5.821816 -1.993336 0 0.066723 -4.893442 -2.403198 0 0.747092 -4.935797 -3.42666 0 -0.599627 -5.831417 -1.969163