Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (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=512 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-184235.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 35 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= 530 RedAO= T EigKep= 1.40D-06 NBF= 530 NBsUse= 521 1.00D-06 EigRej= 9.21D-07 NBFU= 521 Grimme-D3 -0.0308778197 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; 0.000000 1.453038 0.000000 2.336338 1.423901 0.000000 2.594030 1.400338 2.450898 0.000000 3.644515 2.436658 1.378809 2.838691 0.000000 3.813675 2.408595 2.793310 1.400073 2.448105 0.000000 2.918844 2.171774 3.441060 1.083829 3.921476 2.156346 0.000000 4.209862 2.777667 2.396666 2.425668 1.412192 1.395481 3.405158 0.000000 4.488509 3.429900 2.153511 3.923564 1.085274 3.426817 5.005882 2.171908 0.000000 4.729078 3.394020 3.877787 2.154324 3.426571 1.084676 2.478582 2.152647 4.315614 0.000000 1.430280 2.572865 3.721068 3.217711 4.962187 4.601275 3.034831 5.304973 5.869767 5.325544 0.000000 2.480511 3.780223 4.757696 4.484371 6.053769 5.851082 4.246894 6.506089 6.881018 6.564710 1.420910 0.000000 2.479489 3.110106 4.442667 3.228395 5.503882 4.582366 2.686403 5.541981 6.502295 5.086862 1.420154 2.437815 0.000000 3.743722 4.948957 6.050037 5.422941 7.310071 6.812029 4.948276 7.627523 8.186336 7.390301 2.434462 1.382694 2.795006 0.000000 2.707543 4.030178 4.745105 4.922390 6.057173 6.207600 4.863016 6.680611 6.768623 7.005437 2.171628 1.083861 3.422199 2.137842 0.000000 3.743901 4.469202 5.811432 4.464288 6.872044 5.783661 3.728621 6.842152 7.878356 6.145423 2.434757 2.795210 1.383791 2.420251 3.877931 0.000000 2.706640 2.869506 4.182516 2.730480 5.067901 3.951051 2.220799 4.951001 6.086530 4.388941 2.171389 3.422777 1.083829 3.877915 4.324867 2.138515 0.000000 4.262929 5.257028 6.522407 5.443984 7.692708 6.812705 4.763149 7.803141 8.653364 7.236498 2.832655 2.430939 2.430748 1.408844 3.408552 1.407503 3.407942 0.000000 4.615532 5.868095 6.882401 6.395486 8.161170 7.768903 5.940295 8.541685 8.990105 8.355408 3.415824 2.137692 3.880562 1.085940 2.454273 3.405032 4.963713 2.160096 0.000000 4.615498 5.143836 6.509194 4.918070 7.459516 6.124825 4.078364 7.274380 8.490749 6.332612 3.416017 3.880830 2.138692 3.405222 4.963743 1.085858 2.455021 2.158717 4.303795 0.000000 1.453168 2.342097 2.341848 3.718335 3.697579 4.690980 4.264093 4.678226 4.243130 5.717354 2.572311 3.110365 3.778263 4.467121 2.872581 4.947039 4.029891 5.253727 5.142940 5.866620 0.000000 2.594310 3.718450 3.672489 5.070101 4.981134 6.088123 5.511123 6.048011 5.377645 7.107157 3.216771 3.226858 4.482224 4.459182 2.734435 5.419255 4.923826 5.436672 4.914810 6.393244 1.400376 0.000000 2.336368 2.341821 1.475977 3.672438 2.603270 4.244737 4.509074 3.831044 2.927786 5.327576 3.720798 4.443957 4.755557 5.810833 4.185824 6.048574 4.743179 6.520677 6.509656 6.880680 1.423899 2.450854 0.000000 3.813893 4.691012 4.244690 6.088061 5.373232 6.923860 6.672516 6.622997 5.496533 7.988613 4.600362 4.581291 5.848510 5.778682 3.955749 6.807699 6.208519 6.804745 6.121925 7.765875 2.408633 1.400067 2.793216 0.000000 2.919425 4.264547 4.509393 5.511468 5.865872 6.672905 5.760350 6.816197 6.358264 7.632521 3.033892 2.682833 4.245436 3.720829 2.223490 4.944219 4.866329 4.753442 4.072386 5.938529 2.171973 1.083877 3.441183 2.156251 0.000000 3.644628 3.697569 2.603228 4.981102 3.304381 5.373282 5.865586 4.690325 3.160957 6.452583 4.961785 5.504951 6.051226 6.870669 5.072191 7.307573 6.055484 7.689361 7.459687 8.158607 2.436749 2.838696 1.378839 2.448033 3.921553 0.000000 4.210079 4.678260 3.831007 6.047982 4.690294 6.623030 6.815876 6.054019 4.567826 7.707437 5.304332 5.542123 6.503386 6.838974 4.955905 7.623821 6.680220 7.797148 7.273180 8.538595 2.777796 2.425727 2.396656 1.395492 3.405176 1.412148 0.000000 4.488533 4.243025 2.927646 5.377543 3.160863 5.496508 6.357957 4.567783 2.667647 6.539000 5.869428 6.503744 6.878395 7.877669 6.090739 8.184076 6.766135 8.650836 8.491552 8.987414 3.429963 3.923586 2.153520 3.426797 5.005985 1.085287 2.171909 0.000000 4.729337 5.717422 5.327538 7.107128 6.452534 7.988636 7.632160 7.707415 6.539011 9.047332 5.324532 5.085039 6.562167 6.139074 4.393529 7.385241 7.007158 7.226652 6.328451 8.352091 3.394059 2.154325 3.877690 1.084670 2.478409 3.426471 2.152596 4.315569 0.000000 5.764838 6.734166 8.018942 6.819441 9.170291 8.154019 6.041388 9.215165 10.143691 8.476080 4.334631 3.803576 3.807743 2.528168 4.665286 2.532595 4.669814 1.502239 2.727809 2.734877 6.721472 6.791089 8.012122 8.121677 6.004255 9.156639 9.190302 10.133479 8.435206 0.000000 6.207595 7.279676 8.499745 7.491238 9.704890 8.846506 6.783910 9.844562 10.641459 9.227367 4.806257 4.224547 4.327741 2.975284 5.032174 3.103837 5.158786 2.141572 3.046694 3.252663 7.022899 6.918633 8.361064 8.185193 6.039723 9.424996 9.332706 10.432972 8.387949 1.098476 0.000000 6.254677 7.253366 8.510333 7.354516 9.669054 8.683102 6.579418 9.732965 10.627413 9.002443 4.847656 4.076555 4.535390 2.720170 4.770125 3.370892 5.468427 2.156654 2.537960 3.679928 7.149186 7.156531 8.456259 8.453859 6.343841 9.570193 9.552833 10.559119 8.717805 1.094612 1.764037 0.000000 6.261459 7.055350 8.408795 6.935560 9.467077 8.197140 6.051434 9.357106 10.484137 8.387759 4.854440 4.578156 4.042406 3.420363 5.518525 2.670565 4.725896 2.161004 3.750266 2.444151 7.357548 7.575565 8.569819 8.937478 6.861718 9.782130 9.932969 10.713350 9.321772 1.093414 1.769108 1.780827 0.000000 5.293964 5.702278 4.743113 7.049924 5.431413 7.527185 7.856919 6.832311 5.122138 8.608479 6.382178 6.565202 7.578882 7.835999 5.923799 8.686524 7.741517 8.827696 8.207914 9.598943 3.863471 3.405143 3.377635 2.149105 4.295121 2.159837 1.085696 2.487581 2.471209 10.196090 10.295800 10.539379 10.964569 0.000000 5.293760 3.863353 3.377625 3.405112 2.159847 2.149104 4.295177 1.085707 2.487518 2.471293 6.382866 7.581760 6.565129 8.690658 7.741954 7.839443 5.918721 8.834339 9.602454 8.209227 5.702248 7.049948 4.743147 7.527136 7.857231 5.431426 6.832285 5.122074 8.608437 10.224053 10.873268 10.739875 10.317479 7.515966 0.000000 0.5286150 0.2558951 0.1766392 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= 543 543 543 545 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -770.826612541706 -770.955807955661 -0.129195413955 -771.147648948231 -0.191840992571 -771.179040375147 -0.031391426916 -771.198068326808 -0.019027951661 -771.198371871598 -0.000303544789 -771.198417464984 -0.000045593386 -771.198419392447 -0.000001927463 -771.198419672746 -0.000000280299 -771.198419720607 -0.000000047861 -771.198419723275 -0.000000002668 -771.198419723416 -0.000000000141 -771.198419723527 -0.000000000111 -771.198419723420 0.000000000107 -771.198419723 14 7.674741707394e+02 -4.480421410836e+03 1.586279797121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1190300 IEndB= 1190300 NGot= 5502926848 MDV= 5502302767 LenX= 5502302767 LenY= 5501999717 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. PT2252.500S 2024-05-23T10:58:13.000 -10.24108 -10.24105 -10.23984 -10.23982 -10.23748 -10.23707 -10.23572 -10.23570 -10.22948 -10.22947 -10.22404 -10.22403 -10.22272 -10.22262 -10.19975 -0.96052 -0.91812 -0.90327 -0.86951 -0.83968 -0.81459 -0.80746 -0.79848 -0.77356 -0.75982 -0.71822 -0.68617 -0.66689 -0.65149 -0.64498 -0.62789 -0.61716 -0.57613 -0.55327 -0.55262 -0.52328 -0.52128 -0.50743 -0.49929 -0.49321 -0.48677 -0.47609 -0.47399 -0.47299 -0.46224 -0.45985 -0.45716 -0.42497 -0.41943 -0.41712 -0.41135 -0.40738 -0.40130 -0.39840 -0.38605 -0.38515 -0.35839 -0.33779 -0.31053 -0.30599 -0.29660 -0.27612 -0.18831 -0.08747 -0.07227 -0.06393 -0.05791 -0.02451 -0.02053 -0.01027 -0.00812 -0.00752 0.00450 0.00703 0.00972 0.01863 0.01989 0.02409 0.02738 0.03164 0.03458 0.04130 0.04572 0.04699 0.04771 0.05506 0.05976 0.06806 0.06999 0.07308 0.08143 0.08215 0.08449 0.08679 0.09669 0.09791 0.09944 0.10632 0.10691 0.10750 0.11111 0.11817 0.11999 0.12326 0.12543 0.12679 0.13606 0.13781 0.13959 0.14183 0.14455 0.14745 0.14912 0.15112 0.15804 0.16200 0.16549 0.16558 0.16979 0.17179 0.17427 0.17522 0.17824 0.17908 0.18405 0.18721 0.18778 0.19006 0.19781 0.19978 0.20630 0.20930 0.21219 0.21410 0.21615 0.21834 0.21948 0.22147 0.22326 0.22340 0.22988 0.23167 0.23535 0.24024 0.24216 0.24406 0.25021 0.25192 0.25400 0.25872 0.25975 0.26647 0.26971 0.27153 0.27431 0.27874 0.28335 0.28837 0.29226 0.29354 0.29894 0.30314 0.30593 0.31135 0.32009 0.32355 0.32837 0.33394 0.34677 0.35391 0.36228 0.37844 0.38170 0.39388 0.40179 0.41815 0.43853 0.44200 0.45853 0.46516 0.47358 0.47622 0.48790 0.49297 0.49751 0.50132 0.50735 0.51527 0.51687 0.52108 0.52705 0.53169 0.53831 0.54320 0.54954 0.55123 0.55378 0.55870 0.56118 0.57000 0.57220 0.57575 0.58270 0.58690 0.59146 0.60067 0.60794 0.60960 0.61751 0.62126 0.62566 0.63079 0.63370 0.63802 0.64116 0.64989 0.65757 0.65907 0.66442 0.66870 0.67897 0.68108 0.68346 0.69107 0.69191 0.69344 0.69795 0.70406 0.71006 0.72056 0.72206 0.73556 0.74462 0.74754 0.75014 0.77028 0.77687 0.78447 0.78498 0.78695 0.79545 0.80070 0.81423 0.81539 0.82898 0.83833 0.84397 0.84653 0.86370 0.87064 0.87289 0.87379 0.88758 0.89908 0.90527 0.90790 0.91264 0.91617 0.92666 0.93217 0.94077 0.94787 0.95137 0.96693 0.97111 0.97821 0.97982 0.98156 1.00482 1.00702 1.00780 1.02365 1.02695 1.03167 1.05581 1.05883 1.06646 1.08124 1.08320 1.08532 1.10536 1.10767 1.12253 1.13984 1.18277 1.20026 1.21099 1.22762 1.27203 1.27637 1.29241 1.30077 1.31700 1.33435 1.36605 1.39514 1.40471 1.41407 1.41868 1.43925 1.44576 1.45372 1.46535 1.47127 1.47511 1.48348 1.49340 1.49975 1.50269 1.51724 1.52522 1.52662 1.52838 1.53047 1.53984 1.54887 1.56483 1.57181 1.58441 1.58921 1.59832 1.60671 1.63332 1.63532 1.64017 1.65134 1.66783 1.67393 1.67766 1.68780 1.68956 1.70486 1.70637 1.71568 1.72349 1.73410 1.74707 1.74855 1.77144 1.78445 1.79247 1.79648 1.80905 1.81525 1.82064 1.82876 1.84475 1.85045 1.85937 1.86243 1.87551 1.88595 1.88704 1.90248 1.90872 1.91132 1.92071 1.92369 1.92517 1.93205 1.94089 1.95318 1.96490 1.97227 1.98386 2.01374 2.02840 2.03124 2.03799 2.04365 2.06437 2.07939 2.08613 2.09401 2.10148 2.13534 2.15043 2.16391 2.19042 2.20361 2.21203 2.21858 2.27375 2.27921 2.29611 2.31574 2.31804 2.33484 2.36437 2.37186 2.37380 2.38572 2.39005 2.39845 2.40274 2.41172 2.41937 2.42765 2.48253 2.48383 2.52044 2.54153 2.55316 2.57720 2.58113 2.59868 2.59976 2.60462 2.63145 2.64297 2.64625 2.66132 2.66810 2.67195 2.68180 2.69408 2.70066 2.70380 2.71014 2.71431 2.72587 2.73080 2.73555 2.74606 2.74656 2.75355 2.76328 2.77768 2.78254 2.79501 2.79723 2.79852 2.80613 2.81109 2.81871 2.83371 2.83844 2.85094 2.87336 2.87639 2.89384 2.90280 2.90791 2.92001 2.93290 2.95955 2.97091 2.98848 3.02551 3.05105 3.05468 3.06712 3.14496 3.14850 3.17035 3.19508 3.20110 3.21433 3.24294 3.29664 3.31851 3.32806 3.35798 3.36112 3.38575 3.43814 3.47605 3.47951 3.48396 3.52716 3.54698 3.56942 3.58889 3.60785 3.64137 3.65988 3.74308 3.76776 3.79894 3.87499 3.95580 3.98487 3.98705 4.00823 4.03956 4.08912 4.11208 4.15138 4.20425 4.27914 4.40317 4.51159 4.69484 4.77399 4.78606 4.81101 23.43384 23.63948 23.67369 23.83144 23.87327 23.88141 23.88182 23.89804 23.91091 23.92927 23.93712 23.97615 24.00421 24.00954 24.04670 24.05991 24.06406 24.11953 24.13017 24.13027 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.975320 0.616051 0.281937 -0.404894 -0.255528 -0.398448 0.179435 -0.381008 0.160003 0.167123 0.905893 -0.616466 -0.666333 -0.455907 0.173879 -0.530531 0.173959 0.450287 0.160068 0.158950 0.594221 -0.405962 0.258328 -0.394621 0.179398 -0.260158 -0.382453 0.159932 0.167098 -0.489865 0.199060 0.168994 0.164084 0.174052 0.174099 1.00000 0.0470 0.0666 0.4607 0.4679 -117.2473 -77.1488 -51.5174 -2.1118 0.1876 0.4333 -35.2761 4.8223 30.4538 -2.1118 0.1876 0.4333 -0.5544 -0.1776 56.0342 0.6185 0.6312 17.9149 1.6911 2.0434 -50.5660 -18.6978 -240.7726 -2069.0143 -3981.0389 -21.8614 -3.1296 24.0886 -3.3184 5.9458 13.1633 -505.1941 -956.3044 -1061.0298 3.5009 2.8788 -29.5928 GINC-KIMIK2185 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-771.1984197 RMSD=5.293e-09 Dipole=0.0178602,0.0260547,0.1843069 Quadrupole=-26.2269272,3.5852744,22.6416528,-1.5700926,0.1394922,0.3221213 PG=C01 [X(C20H15)] 0 -0.004871 -0.003282 -0.093546 0 -0.02832 -1.170456 -0.95869 0 -0.021491 -0.731818 -2.313328 0 -0.160131 -2.531078 -0.654912 0 -0.087936 -1.639588 -3.349017 0 -0.212292 -3.452091 -1.708107 0 -0.243317 -2.875293 0.369432 0 -0.170166 -3.013311 -3.032141 0 -0.089857 -1.316061 -4.384945 0 -0.302058 -4.511164 -1.491709 0 -0.007239 -0.008445 1.336723 0 -0.705388 0.989087 2.069187 0 0.689285 -1.010362 2.063258 0 -0.716129 0.96681 3.45166 0 -1.299277 1.725155 1.539797 0 0.702129 -0.994347 3.446897 0 1.277822 -1.74802 1.530181 0 -0.002795 -0.013439 4.16937 0 -1.288439 1.71352 3.994018 0 1.269312 -1.747763 3.985187 0 0.02377 1.171042 -0.949023 0 0.152335 2.52934 -0.633505 0 0.02663 0.743362 -2.307173 0 0.211493 3.458726 -1.678938 0 0.227277 2.865749 0.394115 0 0.100026 1.659413 -3.335113 0 0.179231 3.030564 -3.006731 0 0.109365 1.344112 -4.373547 0 0.298784 4.516114 -1.453503 0 0.023816 0.008832 5.671208 0 0.766535 0.738628 6.021087 0 -0.944197 0.312604 6.082121 0 0.295892 -0.965483 6.086226 0 0.236596 3.762804 -3.806274 0 -0.222255 -3.739076 -3.83794