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=methylbutanoate) 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:-.0054,-.0026,.5226;.0348,-1.2524,-.2303;.7801,-1.3371,-1.4299;-.6843,-2.3849,.2191;.8293,-2.5252,-2.1449;1.3529,-.4833,-1.773;-.6615,-3.5673,-.5078;-1.2964,-2.3165,1.111;.102,-3.617,-1.6725;1.4148,-2.614,-3.0509;-1.2251,-4.4348,-.1896;-.006,-.0071,1.9473;-.5923,1.0654,2.6869;.5782,-1.0851,2.6802;-.6027,1.0438,4.0658;-1.0928,1.8689,2.159;.5839,-1.075,4.0596;1.0762,-1.8869,2.1476;-.0086,-.0175,4.7817;-1.0856,1.8485,4.6114;1.0596,-1.8873,4.6001;-.0442,1.2521,-.2221;.6734,2.3818,.2364;-.787,1.3447,-1.4227;.6514,3.5693,-.4823;1.2836,2.3077,1.1291;-.8353,2.5377,-2.1298;-1.3586,.493,-1.7731;-.1097,3.6266,-1.6482;-1.4188,2.6324,-3.0363;1.2138,4.4349,-.1569;.0163,-.0044,6.2804;.8936,.5595,6.6272;-.8689,.4898,6.6914;.0908,-1.014,6.6936;-.145,4.8945,-2.4105;-.8273,4.9243,-3.432;.5094,5.8384,-1.9738;.1381,-4.8796,-2.4436;.8237,-4.9031,-3.463;-.5189,-5.8257,-2.0156; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2684.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #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 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 -0.0419980868 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 0 332.22499999999985 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:-.0054,-.0026,.5226;.0348,-1.2523,-.2303;.7801,-1.3371,-1.4299;-.6843,-2.3849,.2191;.8293,-2.5251,-2.1449;1.3529,-.4833,-1.773;-.6615,-3.5673,-.5078;-1.2964,-2.3166,1.111;.102,-3.617,-1.6725;1.4148,-2.614,-3.0509;-1.2251,-4.4348,-.1896;-.006,-.0071,1.9473;-.5923,1.0654,2.6869;.5782,-1.0851,2.6802;-.6027,1.0438,4.0658;-1.0928,1.8689,2.159;.5839,-1.075,4.0596;1.0762,-1.8869,2.1476;-.0086,-.0175,4.7817;-1.0856,1.8485,4.6114;1.0596,-1.8873,4.6001;-.0443,1.2521,-.2221;.6734,2.3818,.2364;-.787,1.3447,-1.4227;.6514,3.5693,-.4823;1.2836,2.3077,1.1291;-.8352,2.5377,-2.1298;-1.3586,.493,-1.7731;-.1097,3.6266,-1.6482;-1.4188,2.6324,-3.0363;1.2138,4.4349,-.1569;.0163,-.0044,6.2804;.8936,.5595,6.6272;-.8689,.4898,6.6914;.0908,-1.014,6.6935;-.145,4.8945,-2.4105;-.8273,4.9243,-3.4319;.5094,5.8384,-1.9738;.1381,-4.8796,-2.4436;.8237,-4.9031,-3.463;-.5189,-5.8257,-2.0156; 0.000000 1.459540 0.000000 2.491984 1.414827 0.000000 2.495618 1.414790 2.441621 0.000000 3.765059 2.432538 1.387528 2.810597 0.000000 2.710355 2.170044 1.083914 3.425640 2.140500 0.000000 3.768193 2.433294 2.811121 1.388208 2.447212 3.894876 0.000000 2.714254 2.168773 3.424510 1.083873 3.894003 4.324057 2.141966 0.000000 4.230111 2.770590 2.390960 2.390552 1.394368 3.375662 1.393558 3.375604 0.000000 4.648223 3.422618 2.158929 3.892498 1.082315 2.485294 3.418631 4.975963 2.151568 0.000000 4.651815 3.423029 3.892957 2.159134 3.419174 4.976766 1.082338 2.486717 2.151534 4.297820 0.000000 1.424655 2.508781 3.713744 3.016672 4.876932 3.989240 4.374032 2.774520 5.113301 5.813427 5.065280 0.000000 2.483802 3.778233 4.960168 4.242951 6.185440 5.106208 5.627863 3.796926 6.435167 7.105521 6.239151 1.428668 0.000000 2.483444 2.965511 4.122757 3.056180 5.041731 4.560022 4.226318 2.737314 5.058026 5.990226 4.765315 1.428475 2.448420 0.000000 3.742429 4.912721 6.146792 5.153574 7.304880 6.344144 6.494901 4.528131 7.426169 8.252069 6.964999 2.438974 1.379075 2.801191 0.000000 2.713433 4.089257 5.163907 4.693001 6.444048 5.193754 6.070414 4.319432 6.797268 7.316210 6.728306 2.178338 1.083805 3.433593 2.134577 0.000000 3.742651 4.328530 5.499246 4.251295 6.376514 5.912802 5.350161 3.710958 6.289006 7.322435 5.711109 2.439316 2.801596 1.379447 2.428455 3.884511 0.000000 2.713044 2.672322 3.631513 2.658242 4.346714 4.173429 3.590899 2.624556 4.305275 5.259929 4.153341 2.178263 3.433781 1.083802 3.884266 4.337069 2.134858 0.000000 4.259071 5.162004 6.398950 5.184378 7.414063 6.710788 6.403593 4.518600 7.390883 8.373554 6.760620 2.834416 2.429297 2.429021 1.411373 3.407641 1.410882 3.407338 0.000000 4.616417 5.857631 7.079917 6.113434 8.273038 7.221078 7.464356 5.444673 8.412437 9.212791 7.908775 3.421423 2.135444 3.886303 1.085486 2.452433 3.411457 4.969578 2.161208 0.000000 4.616443 4.978498 6.061414 4.741431 6.778999 6.532482 5.645777 4.231810 6.576769 7.693546 5.886431 3.421675 3.886834 2.135657 3.411811 4.969913 1.085490 2.452551 2.161065 4.307911 0.000000 1.459617 2.505690 2.973555 3.719112 4.327559 2.714578 4.867157 4.010025 5.082616 5.007719 5.808314 2.508653 2.966087 3.778028 4.329120 2.673892 4.913558 4.089489 5.162471 4.980235 5.858983 0.000000 2.495654 3.719254 4.076542 4.956312 5.456512 3.564891 6.142322 5.169119 6.321106 6.026124 7.088907 3.015904 3.056141 4.242747 4.252376 2.660629 5.155035 4.694314 5.184722 4.745396 6.116871 1.414776 0.000000 2.492127 2.973553 3.106124 4.076282 4.255569 2.836142 4.998090 4.481547 5.046918 4.813557 5.925868 3.714069 4.123701 4.960034 5.499817 3.632791 6.147380 5.163498 6.399694 6.062441 7.080237 1.414812 2.441529 0.000000 3.768254 4.867422 4.998687 6.142309 6.319655 4.310612 7.256401 6.401217 7.304863 6.738940 8.226347 4.373271 4.226121 5.627614 5.351213 3.593072 6.496338 6.071745 6.403893 5.650101 7.468005 2.433315 1.388175 2.811073 0.000000 2.714157 4.010127 4.481756 5.169183 5.855081 4.026990 6.401427 5.295270 6.659349 6.458511 7.313932 2.773183 2.736586 3.796627 3.712039 2.626816 4.529857 4.321391 4.518543 4.236714 5.449351 2.168685 1.083848 3.424379 2.141927 0.000000 3.765222 4.327707 4.255913 5.456303 5.329422 3.747196 6.319133 5.854793 6.242365 5.696548 7.247888 4.877060 5.042500 6.185312 6.377314 4.348263 7.305708 6.444034 7.414858 6.780895 8.274123 2.432577 2.810526 1.387553 2.447172 3.893910 0.000000 2.710574 2.714420 2.835677 3.564548 3.746243 2.881914 4.309676 4.026896 4.362997 4.356361 5.177782 3.990091 4.561399 5.106237 5.913301 4.174358 6.344480 5.192663 6.711796 6.532483 7.220158 2.170044 3.425565 1.083883 3.894799 4.323950 2.140435 0.000000 4.230253 5.082899 5.047564 6.321020 6.242812 4.364203 7.304645 6.659064 7.246756 6.575482 8.267951 5.112973 5.058286 6.434990 6.289966 4.307141 7.427355 6.798023 7.391455 6.580031 8.414977 2.770653 2.390528 2.390960 1.393568 3.375570 1.394339 3.375590 0.000000 4.648374 5.007799 4.813806 6.025812 5.696369 4.357296 6.738189 6.458139 6.574772 5.962735 7.621500 5.813726 5.991162 7.105406 7.323209 5.261292 8.252749 7.315851 8.374482 7.695001 9.213286 3.422639 3.892430 2.158940 3.418608 4.975872 1.082315 2.485189 2.151550 0.000000 4.651859 5.808636 5.926586 7.088963 7.248618 5.178783 8.226504 7.313738 8.268389 7.622505 9.198991 5.064275 4.764750 6.238881 5.712256 4.155512 6.966660 6.730100 6.760735 5.891775 7.913449 3.423048 2.159125 3.892907 1.082335 2.486723 3.419121 4.976686 2.151519 4.297784 0.000000 5.757832 6.629231 7.861797 6.549544 8.831856 8.177635 7.696331 5.813068 8.735397 9.789709 7.939165 4.333201 3.798467 3.800649 2.527207 4.661017 2.529841 4.663429 1.499011 2.726387 2.730811 6.623110 6.531164 7.861546 7.675215 5.786851 8.827147 8.185172 8.721469 9.788483 7.910792 0.000000 6.195915 7.144561 8.278019 7.226482 9.298877 8.477104 8.387902 6.595126 9.324946 10.198379 8.712082 4.799124 4.241396 4.287489 3.005697 5.062014 3.059368 5.107358 2.133711 3.105137 3.181795 6.947786 6.649120 8.260832 7.724064 5.782418 9.142503 8.697181 8.882317 10.150219 7.819470 1.099061 0.000000 6.248365 7.194546 8.485992 7.084374 9.489741 8.805122 8.266322 6.260930 9.368247 10.476691 8.469190 4.847512 4.055095 4.545788 2.696616 4.742796 3.389040 5.484438 2.155155 2.493861 3.707283 7.004140 6.901115 8.159442 7.953376 6.235124 9.055804 8.478658 8.942336 9.976058 8.173151 1.094035 1.765102 0.000000 6.253986 6.928138 8.158998 6.663178 8.997091 8.576555 7.677536 5.897913 8.761649 9.963243 7.798122 4.852864 4.565505 4.043426 3.408962 5.502148 2.680366 4.732749 2.158284 3.730053 2.466556 7.278734 7.318872 8.497527 8.533082 6.589324 9.556292 8.721012 9.547834 10.499803 8.824989 1.093393 1.767782 1.784035 0.000000 5.710087 6.524562 6.375781 7.758580 7.488077 5.618822 8.688490 8.107201 8.547028 7.695525 9.650714 6.560175 6.391106 7.886367 7.548495 5.561822 8.833403 8.261659 8.710598 7.711695 9.828162 4.250491 3.740288 3.740192 2.471590 4.611049 2.471870 4.609997 1.479838 2.670488 2.671428 9.977903 10.077229 10.137582 10.855916 0.000000 6.370938 7.010331 6.767350 8.171569 7.739170 6.061974 8.982499 8.560860 8.769988 7.873897 9.912838 7.343664 7.237865 8.686021 8.445362 6.376930 9.700837 9.008129 9.620568 8.615241 10.699137 4.939766 4.708844 4.105105 3.566988 5.666215 2.718784 4.761284 2.319614 2.399820 3.889967 10.924023 11.099470 11.052074 11.774222 1.228731 0.000000 6.373039 7.317427 7.201219 8.594015 8.371459 6.380926 9.591078 8.904014 9.469017 8.568766 10.570365 7.057722 6.761547 8.342700 7.791153 5.950239 9.176248 8.774272 8.955308 7.863139 10.159046 4.940631 4.106134 4.709359 2.719205 4.763828 3.567601 5.665956 2.319806 3.889204 2.401542 10.124986 10.099085 10.275893 11.056914 1.228815 2.179173 0.000000 5.709957 4.250440 3.740186 3.740321 2.471888 4.610077 2.471585 4.611084 1.479850 2.670482 2.671449 6.560585 7.886573 6.391003 8.832174 8.260787 7.547532 5.560091 8.710073 9.825303 7.708122 6.524224 7.758666 6.374962 8.688693 8.107569 7.487417 5.617371 8.546914 7.694501 9.651197 9.994487 10.603425 10.643900 9.921257 9.778275 9.900759 10.734753 0.000000 6.370799 4.939724 4.105104 4.708886 2.718806 4.761383 3.566990 5.666268 2.319638 2.399818 3.889994 7.343711 8.686149 7.237164 9.699641 9.007740 8.444049 6.374923 9.619578 10.696943 8.611813 7.010191 8.171793 6.766998 8.983054 8.561195 7.739131 6.061039 8.770441 7.873642 9.913655 10.935398 11.474162 11.621562 10.900333 9.901480 9.965142 10.848825 1.228734 0.000000 6.372923 4.940576 4.709344 4.106155 3.567609 5.666019 2.719189 4.763834 2.319803 3.889186 2.401549 7.058546 8.342999 6.762193 9.174977 8.772841 7.790605 5.948970 8.955332 10.155319 7.859317 7.316870 8.593965 7.199870 9.590927 8.904458 8.370092 6.378883 9.468294 8.566840 10.570549 10.148742 10.838036 10.761968 9.968573 10.733997 10.847258 11.709451 1.228806 2.179165 0.000000 0.1942216 0.1338114 0.0823071 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 -1180.86880406785 -1181.03388810037 -0.165084032519 -1181.49528713567 -0.461399035297 -1181.51995699182 -0.024669856154 -1181.52800918460 -0.008052192775 -1181.52859356696 -0.000584382361 -1181.52867695063 -0.000083383674 -1181.52868920303 -0.000012252394 -1181.52868997196 -0.000000768936 -1181.52869012689 -0.000000154925 -1181.52869018108 -0.000000054195 -1181.52869018416 -0.000000003079 -1181.52869018468 -0.000000000524 -1181.52869018492 -0.000000000235 -1181.52869018496 -0.000000000037 -1181.52869018 15 1.176519941015e+03 -6.916364725725e+03 2.464592969324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1695976 IEndB= 1695976 NGot= 2952790016 MDV= 2951831241 LenX= 2951831241 LenY= 2951357209 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. PT5888.200S 2024-05-22T17:21:24.000 -14.59759 -10.31260 -10.29517 -10.29516 -10.27001 -10.27000 -10.26479 -10.26401 -10.25490 -10.25488 -10.25438 -10.25437 -10.25205 -10.25181 -10.24984 -10.24984 -10.24962 -10.24961 -10.23438 -10.23429 -10.20818 -1.27732 -1.27731 -1.10513 -1.10513 -0.96362 -0.94306 -0.93275 -0.90044 -0.86044 -0.84720 -0.82630 -0.82531 -0.81650 -0.80256 -0.75666 -0.74966 -0.69732 -0.68904 -0.68636 -0.67249 -0.65177 -0.64965 -0.62787 -0.61207 -0.60908 -0.58352 -0.58184 -0.58168 -0.57437 -0.56340 -0.56224 -0.53169 -0.53008 -0.52609 -0.52162 -0.51378 -0.51133 -0.49817 -0.49716 -0.49061 -0.48886 -0.46819 -0.46407 -0.45063 -0.44421 -0.44139 -0.43119 -0.42289 -0.42142 -0.42035 -0.41137 -0.39945 -0.36646 -0.36237 -0.36231 -0.36176 -0.36161 -0.34438 -0.34407 -0.33647 -0.33243 -0.32592 -0.32083 -0.31415 -0.19756 -0.14556 -0.13093 -0.09224 -0.07931 -0.07232 -0.06999 -0.06154 -0.02871 -0.01916 -0.01236 -0.01109 0.00131 0.00235 0.00437 0.00531 0.00942 0.01379 0.02598 0.02769 0.03089 0.03149 0.03899 0.03984 0.04910 0.05162 0.05632 0.05717 0.06292 0.06546 0.06962 0.07235 0.07289 0.07641 0.08163 0.08249 0.08488 0.08664 0.09074 0.09518 0.10201 0.10372 0.10598 0.10799 0.10860 0.11136 0.11320 0.11571 0.11890 0.12253 0.12836 0.12861 0.13170 0.13487 0.13970 0.14133 0.14192 0.14433 0.14911 0.15235 0.15339 0.15491 0.15759 0.16125 0.16645 0.16851 0.16904 0.16992 0.17047 0.17219 0.17517 0.17914 0.18141 0.18364 0.18476 0.18736 0.18800 0.19163 0.19325 0.19444 0.19868 0.20282 0.20372 0.20829 0.20950 0.21665 0.21694 0.21740 0.22007 0.22249 0.22343 0.22675 0.22868 0.23050 0.23305 0.23740 0.23962 0.24124 0.24458 0.24834 0.24975 0.25452 0.25541 0.26061 0.26136 0.26329 0.26419 0.26950 0.27448 0.27569 0.27769 0.28261 0.28603 0.28852 0.29287 0.29410 0.29571 0.30138 0.30188 0.30373 0.30798 0.31393 0.31782 0.31863 0.32127 0.32720 0.33714 0.34002 0.34031 0.34500 0.35031 0.35294 0.35647 0.36710 0.37385 0.37850 0.38045 0.39816 0.40050 0.40134 0.40733 0.41331 0.41766 0.42949 0.44041 0.45708 0.45808 0.46253 0.46744 0.46831 0.47353 0.47816 0.48131 0.48667 0.49945 0.50173 0.51325 0.51798 0.52107 0.53216 0.53333 0.53457 0.53906 0.54574 0.55351 0.55733 0.56121 0.56446 0.56860 0.57083 0.58013 0.58730 0.59078 0.59645 0.60262 0.60694 0.61042 0.61303 0.62087 0.62410 0.62711 0.63272 0.63690 0.64240 0.64787 0.64951 0.65606 0.66305 0.66468 0.66861 0.67179 0.67567 0.67903 0.68429 0.68499 0.69411 0.69559 0.70228 0.70447 0.71067 0.71668 0.71792 0.72383 0.73846 0.74266 0.74607 0.75062 0.75886 0.77170 0.78405 0.78600 0.79433 0.80447 0.80868 0.81166 0.81727 0.83405 0.83680 0.84097 0.84536 0.84841 0.85105 0.86710 0.86860 0.87107 0.87408 0.88280 0.88564 0.89428 0.90348 0.90693 0.90925 0.92495 0.93031 0.93466 0.94351 0.94771 0.95811 0.96973 0.97468 0.98120 0.98212 0.98630 0.98760 0.99714 1.00240 1.00729 1.01683 1.02229 1.02671 1.03269 1.03450 1.04150 1.04493 1.05730 1.05961 1.06456 1.07705 1.08308 1.08385 1.08714 1.08912 1.12422 1.13270 1.14948 1.15282 1.15792 1.16592 1.17345 1.18305 1.18864 1.18879 1.19310 1.20869 1.23356 1.23850 1.25211 1.25449 1.28612 1.29575 1.31484 1.32657 1.32889 1.33292 1.34348 1.36412 1.37289 1.41424 1.43429 1.43785 1.44046 1.45103 1.45453 1.46006 1.46717 1.47058 1.47651 1.48420 1.49135 1.49333 1.50192 1.50957 1.51428 1.51904 1.52439 1.52657 1.52951 1.54105 1.54751 1.55080 1.55659 1.55721 1.57483 1.58007 1.58380 1.60920 1.61487 1.64241 1.64528 1.64761 1.65422 1.66288 1.67014 1.67813 1.69683 1.70449 1.71697 1.72918 1.73295 1.74336 1.74603 1.75132 1.75228 1.76917 1.78074 1.78677 1.79166 1.80352 1.80870 1.82297 1.82589 1.84764 1.85124 1.85602 1.86155 1.86454 1.86908 1.87279 1.87891 1.88576 1.89568 1.90828 1.91574 1.92263 1.92841 1.93775 1.94354 1.94598 1.94876 1.95293 1.96506 1.96710 1.97481 1.98658 1.98849 1.99643 2.02784 2.03400 2.04206 2.05104 2.05791 2.07090 2.08980 2.10835 2.12569 2.14617 2.16160 2.17673 2.19343 2.20301 2.21583 2.22628 2.23054 2.23634 2.26317 2.26778 2.27685 2.29525 2.30696 2.31351 2.33736 2.36632 2.36700 2.37175 2.38299 2.39254 2.39956 2.40426 2.41307 2.41923 2.43088 2.43557 2.46051 2.51435 2.52729 2.55287 2.56827 2.57152 2.57257 2.57716 2.59195 2.61363 2.63517 2.63672 2.64283 2.64772 2.65380 2.66011 2.68311 2.69572 2.69993 2.70443 2.70767 2.72085 2.72402 2.72699 2.73594 2.73657 2.73904 2.74549 2.74818 2.75333 2.76434 2.76995 2.77579 2.77798 2.78379 2.79418 2.80299 2.80504 2.81238 2.81389 2.82511 2.83547 2.84230 2.84867 2.85503 2.85651 2.85980 2.87035 2.88227 2.88505 2.89242 2.90170 2.90496 2.91399 2.92003 2.93295 2.96587 2.97550 3.01258 3.03184 3.03798 3.05799 3.06993 3.07825 3.13552 3.15152 3.15957 3.17942 3.18058 3.19318 3.21047 3.21386 3.27912 3.28251 3.31495 3.32834 3.33175 3.33180 3.33863 3.34893 3.40011 3.41127 3.45680 3.46519 3.47155 3.47325 3.49295 3.50115 3.51626 3.53920 3.53941 3.58873 3.61518 3.63278 3.64376 3.64583 3.73640 3.73855 3.76076 3.77224 3.78050 3.78078 3.78493 3.79204 3.88925 3.95020 3.95406 3.96242 4.09952 4.10880 4.11521 4.11557 4.12513 4.12931 4.26746 4.39510 4.46709 4.50010 4.50126 4.68048 4.68801 4.76109 4.77709 4.77760 4.95041 4.95191 4.97565 4.97755 5.06855 5.07027 5.13089 5.13091 5.68637 5.69121 6.21552 6.21667 23.46745 23.60923 23.62687 23.81411 23.85494 23.86109 23.87745 23.88398 23.88820 23.89633 23.92497 23.95510 23.95589 23.96232 24.04447 24.04796 24.06089 24.11143 24.11447 24.12257 35.35444 35.35706 49.85366 49.85413 49.95350 49.95534 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 1.230126 1.088032 -0.533234 -0.494791 -0.438409 0.192925 -0.422240 0.193066 0.065092 0.190703 0.190146 0.780140 -0.261127 -0.320132 -0.774806 0.197846 -0.794962 0.198228 0.742988 0.167514 0.167303 1.084826 -0.487628 -0.525388 -0.423055 0.192754 -0.445332 0.192806 0.068501 0.190745 0.190135 -0.528561 0.208407 0.173195 0.171415 -0.182632 -0.014944 -0.015946 -0.182981 -0.014935 -0.015791 1.00000 0.0538 0.0126 12.4332 12.4333 -141.2064 -182.9797 -102.8922 0.4295 0.4575 0.1480 1.1530 -40.6202 39.4672 0.4295 0.4575 0.1480 1.5515 -3.0217 316.4702 0.8412 0.8470 -8.5310 3.3575 3.0396 215.9052 -16.7673 -475.4420 -11087.4054 -5032.8010 92.4075 -1.3963 81.6468 -14.1008 16.9716 -0.2513 -1491.2610 -1132.1311 -3096.2955 3.3507 -0.2919 38.4853 GINC-KIMIK2088 EGARCIAP 2024-05-22T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-1181.5286902 RMSD=8.827e-09 Dipole=0.027844,0.0044635,4.9095911 Quadrupole=0.8572325,-30.200149,29.3429165,0.3193102,0.3401217,0.110066 PG=C01 [X(C20H15N2O4)] 0 -0.005373 -0.002634 0.522634 0 0.034759 -1.252348 -0.230267 0 0.780092 -1.337093 -1.429864 0 -0.684314 -2.384868 0.219135 0 0.829258 -2.525149 -2.144945 0 1.35293 -0.483293 -1.773015 0 -0.661549 -3.56731 -0.5078 0 -1.296397 -2.316554 1.111025 0 0.101973 -3.616997 -1.672518 0 1.414772 -2.614014 -3.05086 0 -1.225093 -4.434838 -0.189572 0 -0.005998 -0.007116 1.947282 0 -0.592327 1.065387 2.686909 0 0.578178 -1.085109 2.680228 0 -0.602718 1.043837 4.065776 0 -1.092753 1.868858 2.159045 0 0.583877 -1.074971 4.059626 0 1.076215 -1.886886 2.147555 0 -0.008585 -0.017513 4.781678 0 -1.085566 1.84848 4.611383 0 1.059592 -1.887329 4.60005 0 -0.044253 1.252083 -0.222117 0 0.673403 2.381822 0.236414 0 -0.787008 1.344726 -1.422711 0 0.651435 3.56927 -0.482275 0 1.283563 2.307661 1.129124 0 -0.835247 2.53765 -2.129754 0 -1.358562 0.493047 -1.773099 0 -0.109687 3.626627 -1.648223 0 -1.418819 2.63239 -3.036327 0 1.213809 4.434893 -0.156882 0 0.016319 -0.004446 6.280425 0 0.893613 0.55953 6.627154 0 -0.868942 0.489838 6.691409 0 0.090803 -1.014046 6.693545 0 -0.145 4.894527 -2.410524 0 -0.827344 4.924284 -3.431945 0 0.509443 5.838449 -1.973831 0 0.138131 -4.879592 -2.443558 0 0.82367 -4.903088 -3.463005 0 -0.518915 -5.825683 -2.015579