Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 60 (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=512 362.27239999999983 0 1 AuxInfo=1/0/N:46,23,24,29,39,41,37,38,13,14,3,4,15,17,5,7,33,43,36,12,2,19,9,1,22,60,32;50,54/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3;/rA:60nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHCHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s22;s22;s23;s23;s24;s24;;s29;s29;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;;s50;s50;s50;s50;s54;s1;s23;s24;s29;s9s29;/rC:-.5275,-.3904,-1.0824;-1.9346,-.5224,-.5225;-2.988,.1221,-1.1937;-2.2201,-1.1666,.6839;-4.2795,.1045,-.6865;-2.7809,.6727,-2.1078;-3.5151,-1.1973,1.2086;-1.4227,-1.6632,1.2284;-4.5548,-.562,.5184;-5.0949,.6008,-1.2037;-3.6962,-1.7125,2.1447;.4478,-1.5106,-.7449;1.7987,-1.2438,-.4955;.0554,-2.8549,-.7696;2.7153,-2.2629,-.253;2.1427,-.2144,-.4888;.9587,-3.8878,-.539;-.9828,-3.1076,-.9671;2.3233,-3.6214,-.2763;3.744,-1.9908,-.0496;.5918,-4.9068,-.5619;3.2369,-4.6462,-.0638;4.5585,-4.3163,.4475;2.7431,-5.9984,.1494;4.522,-3.807,1.424;5.0992,-3.6689,-.2526;2.075,-6.0751,1.0224;2.196,-6.3592,-.7292;-6.1954,-1.1828,2.1462;-5.981,-2.2584,2.0995;-5.6618,-.7444,2.9994;.0403,.9074,-.7587;.0399,1.2685,.6382;-.9845,1.5078,.9495;.3868,.4208,1.2401;.9533,2.4532,.7986;2.2121,2.3191,1.3913;.5664,3.7132,.3201;3.0641,3.419,1.5116;2.5309,1.3463,1.7592;1.4222,4.8062,.4351;-.3982,3.8265,-.1683;2.6832,4.6804,1.0385;4.0392,3.2942,1.9771;1.1079,5.7751,.053;3.589,5.8796,1.1927;3.5286,6.5415,.3216;3.3079,6.4757,2.0711;4.6343,5.5801,1.3213;-.3597,3.3146,-3.154;-.8474,4.0562,-3.795;.4594,3.8118,-2.6122;.0796,2.5388,-3.8008;-1.3442,2.7921,-2.2734;-.8866,2.1367,-1.7055;-.6104,-.326,-2.1747;5.139,-5.2337,.5597;3.5903,-6.6686,.3053;-7.2686,-1.0335,2.2757;-5.8553,-.5303,.9272; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16635.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 50 51 52 53 54 55 56 57 58 59 60 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 14 12 12 1 1 1 1 12 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 1 1 1 1 1 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 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 2 0 0 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 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 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 60 1.00e+00 60 T 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= 824 RedAO= T EigKep= 1.32D-06 NBF= 824 NBsUse= 817 1.00D-06 EigRej= 9.13D-07 NBFU= 817 Grimme-D3 -0.0637778962 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 0 0 0 0 0 0 0 0 0 0 0 362.27239999999983 AuxInfo=1/0/N:46,23,24,29,39,41,37,38,13,14,3,4,15,17,5,7,33,43,36,12,2,19,9,1,22,60,32;50,54/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3;/rA:60nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHCHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s22;s22;s23;s23;s24;s24;;s29;s29;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;;s50;s50;s50;s50;s54;s1;s23;s24;s29;s9s29;/rC:-.5275,-.3904,-1.0824;-1.9346,-.5224,-.5225;-2.988,.1221,-1.1937;-2.2201,-1.1666,.6839;-4.2795,.1045,-.6865;-2.7808,.6727,-2.1078;-3.5151,-1.1973,1.2086;-1.4227,-1.6632,1.2283;-4.5548,-.562,.5184;-5.0949,.6008,-1.2037;-3.6962,-1.7125,2.1447;.4478,-1.5106,-.7449;1.7987,-1.2438,-.4955;.0554,-2.8549,-.7696;2.7153,-2.2629,-.253;2.1427,-.2143,-.4888;.9587,-3.8878,-.539;-.9828,-3.1076,-.9671;2.3233,-3.6213,-.2763;3.744,-1.9907,-.0496;.5918,-4.9068,-.5619;3.2369,-4.6462,-.0638;4.5585,-4.3162,.4475;2.7431,-5.9984,.1494;4.522,-3.807,1.424;5.0992,-3.6689,-.2526;2.075,-6.0751,1.0224;2.196,-6.3592,-.7292;-6.1954,-1.1828,2.1462;-5.981,-2.2584,2.0995;-5.6618,-.7444,2.9994;.0403,.9074,-.7586;.0399,1.2685,.6382;-.9845,1.5078,.9495;.3868,.4208,1.2401;.9533,2.4532,.7986;2.2121,2.3191,1.3913;.5664,3.7132,.3201;3.0641,3.419,1.5116;2.5309,1.3463,1.7593;1.4222,4.8062,.4351;-.3982,3.8265,-.1683;2.6832,4.6804,1.0385;4.0392,3.2942,1.9771;1.1079,5.7751,.053;3.589,5.8796,1.1927;3.5286,6.5415,.3216;3.3079,6.4757,2.0711;4.6343,5.5801,1.3213;-.3597,3.3146,-3.154;-.8474,4.0562,-3.795;.4594,3.8118,-2.6122;.0796,2.5388,-3.8008;-1.3442,2.7921,-2.2734;-.8866,2.1367,-1.7055;-.6104,-.326,-2.1747;5.1389,-5.2337,.5597;3.5903,-6.6686,.3053;-7.2686,-1.0335,2.2757;-5.8553,-.5303,.9272; 0.1283775 0.1183948 0.0713901 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= 799 799 799 799 800 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 1 1 -1251.40703736813 -1251.73612928433 -0.329091916205 -1252.10546343742 -0.369334153087 -1252.12040095284 -0.014937515420 -1252.12715588746 -0.006754934614 -1252.12747468465 -0.000318797192 -1252.12756516188 -0.000090477235 -1252.12756732094 -0.000002159058 -1252.12756754052 -0.000000219583 -1252.12756756432 -0.000000023796 -1252.12756756801 -0.000000003690 -1252.12756756819 -0.000000000180 -1252.12756756817 0.000000000014 -1252.12756756818 -0.000000000002 -1252.12756757 14 1.246420463670e+03 -8.287093534848e+03 3.102359035134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2474767 IEndB= 2474767 NGot= 5502926848 MDV= 5501443712 LenX= 5501443712 LenY= 5500715250 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. PT6364.900S 2024-07-12T09:47:31.000 -10.23815 -10.22612 -10.22324 -10.21673 -10.20083 -10.20077 -10.20075 -10.18763 -10.18318 -10.18238 -10.18083 -10.17972 -10.17914 -10.17860 -10.17551 -10.17544 -10.17525 -10.17498 -10.17456 -10.17442 -10.17252 -10.17029 -10.16938 -10.16868 -1.07579 -1.04511 -1.00490 -0.95191 -0.86730 -0.86251 -0.85019 -0.79831 -0.77941 -0.75869 -0.75425 -0.75186 -0.74958 -0.72705 -0.72261 -0.70838 -0.68164 -0.67054 -0.65997 -0.63400 -0.61845 -0.61495 -0.60643 -0.58995 -0.57935 -0.56908 -0.54159 -0.53234 -0.51790 -0.50670 -0.50154 -0.49391 -0.48371 -0.48087 -0.47939 -0.47454 -0.46719 -0.46351 -0.45406 -0.45182 -0.44939 -0.43313 -0.43140 -0.43073 -0.42471 -0.42249 -0.42179 -0.41975 -0.41938 -0.41623 -0.41229 -0.40791 -0.39679 -0.39481 -0.38633 -0.38492 -0.38214 -0.37299 -0.36783 -0.36242 -0.35805 -0.34964 -0.34284 -0.34225 -0.33689 -0.33481 -0.32894 -0.31956 -0.28732 -0.28105 -0.26809 -0.26335 -0.25895 -0.25593 -0.24896 -0.23010 -0.19887 -0.02595 -0.02344 -0.01973 -0.01380 -0.00987 -0.00575 -0.00113 0.00574 0.00675 0.01667 0.01843 0.02105 0.02434 0.02555 0.03253 0.03435 0.03574 0.03779 0.03898 0.04325 0.04543 0.04885 0.04951 0.05502 0.05659 0.05735 0.06086 0.06365 0.06936 0.07198 0.07554 0.07823 0.07905 0.08291 0.08668 0.08821 0.08961 0.09387 0.09797 0.10228 0.10634 0.10690 0.10803 0.10970 0.11231 0.11393 0.11660 0.11971 0.12459 0.12727 0.13037 0.13219 0.13581 0.13638 0.13783 0.13943 0.13960 0.14617 0.14742 0.14836 0.15012 0.15401 0.15665 0.15719 0.16100 0.16268 0.16525 0.16775 0.16836 0.17036 0.17377 0.17632 0.18042 0.18316 0.18445 0.18627 0.18886 0.19222 0.19287 0.19744 0.19889 0.20137 0.20324 0.20484 0.20675 0.20713 0.20775 0.21004 0.21076 0.21391 0.21678 0.21916 0.21961 0.22077 0.22285 0.22334 0.22734 0.22964 0.23141 0.23221 0.23616 0.23661 0.23804 0.24250 0.24277 0.24659 0.24777 0.24989 0.25292 0.25584 0.25590 0.25967 0.26090 0.26380 0.26646 0.26837 0.26958 0.27027 0.27351 0.27462 0.27849 0.28028 0.28259 0.28574 0.28820 0.28833 0.28968 0.29309 0.29666 0.29882 0.30093 0.30544 0.30910 0.31065 0.31183 0.31290 0.31539 0.31924 0.32069 0.32366 0.32482 0.32930 0.33244 0.33428 0.33909 0.34163 0.34449 0.34590 0.34835 0.35320 0.35519 0.35724 0.36161 0.36281 0.36515 0.36877 0.37272 0.37722 0.38173 0.38849 0.38863 0.39472 0.39701 0.40687 0.41395 0.41999 0.42565 0.42658 0.43008 0.44217 0.44388 0.44724 0.45298 0.45727 0.45946 0.47228 0.47603 0.47829 0.48833 0.49443 0.50250 0.50800 0.51137 0.51444 0.52162 0.52385 0.52776 0.53221 0.54161 0.54248 0.54545 0.55075 0.55378 0.55905 0.56060 0.56750 0.57040 0.57355 0.57764 0.58464 0.58842 0.58899 0.59618 0.59887 0.60971 0.61636 0.61916 0.62333 0.62406 0.62739 0.63213 0.63489 0.63907 0.63950 0.64235 0.64665 0.64805 0.65119 0.65795 0.65958 0.66222 0.66371 0.66669 0.66933 0.67466 0.67774 0.68112 0.68479 0.68596 0.68940 0.69501 0.69677 0.70149 0.70415 0.70770 0.70974 0.71381 0.71736 0.71834 0.72301 0.72604 0.72649 0.73353 0.73807 0.73855 0.74471 0.74692 0.74970 0.75210 0.75675 0.76170 0.76730 0.76861 0.77083 0.77349 0.78002 0.78055 0.78469 0.78914 0.79319 0.80194 0.80810 0.81348 0.81920 0.82481 0.82906 0.83724 0.84451 0.84825 0.85628 0.86662 0.87237 0.87902 0.88626 0.89058 0.89239 0.89543 0.89879 0.90555 0.91062 0.91471 0.91865 0.92347 0.92710 0.93328 0.94339 0.95678 0.95768 0.96369 0.97311 0.97487 0.97680 0.98636 0.99362 1.00145 1.00485 1.01070 1.01310 1.01533 1.02167 1.02523 1.03098 1.03313 1.03936 1.04588 1.04700 1.05148 1.06159 1.06864 1.06947 1.07652 1.07973 1.08393 1.09140 1.09630 1.10311 1.10319 1.11105 1.11495 1.12386 1.14018 1.14365 1.14798 1.16357 1.16756 1.16964 1.18005 1.18719 1.20799 1.21605 1.23158 1.25385 1.26371 1.27061 1.27781 1.29006 1.30153 1.30768 1.32214 1.33869 1.34802 1.35032 1.35639 1.36788 1.37397 1.38777 1.39784 1.40822 1.41964 1.42690 1.43513 1.44171 1.45386 1.46050 1.46647 1.47108 1.47354 1.47841 1.47962 1.49121 1.49549 1.49966 1.50340 1.51492 1.51754 1.52269 1.52931 1.53471 1.53732 1.54164 1.54589 1.54766 1.55172 1.55610 1.55812 1.56017 1.56296 1.56861 1.57415 1.57851 1.58135 1.58219 1.59027 1.59439 1.59728 1.59834 1.60272 1.60656 1.60788 1.61260 1.62066 1.62375 1.63939 1.64414 1.64964 1.65810 1.66004 1.66443 1.66964 1.67939 1.68301 1.69310 1.69685 1.69986 1.70333 1.70458 1.71068 1.71370 1.71611 1.72064 1.72480 1.73231 1.74052 1.74450 1.74530 1.75689 1.76294 1.77409 1.78674 1.79259 1.79416 1.79671 1.80231 1.81200 1.81986 1.82448 1.83449 1.83921 1.84551 1.85032 1.86200 1.86799 1.88201 1.88810 1.89456 1.90302 1.90944 1.91123 1.91802 1.92428 1.93012 1.93461 1.93547 1.93969 1.95093 1.95698 1.96127 1.97126 1.97693 1.98070 1.98936 2.00073 2.00626 2.00825 2.01136 2.02196 2.02246 2.03217 2.03522 2.04381 2.05144 2.06161 2.06773 2.07291 2.07791 2.08539 2.09027 2.09831 2.10963 2.11199 2.11558 2.12502 2.13174 2.14331 2.15057 2.15575 2.16207 2.16975 2.18093 2.18836 2.19372 2.20798 2.22041 2.22860 2.24254 2.24622 2.24967 2.26016 2.27730 2.29523 2.31781 2.32555 2.32987 2.33309 2.34571 2.35547 2.36973 2.39363 2.39545 2.41162 2.41347 2.41939 2.42362 2.43186 2.43485 2.43671 2.44013 2.44623 2.44885 2.45179 2.45393 2.46574 2.48066 2.48905 2.49429 2.50441 2.51193 2.51716 2.52048 2.52795 2.53097 2.54151 2.54922 2.55111 2.55405 2.56079 2.58215 2.59365 2.60065 2.61400 2.61710 2.62944 2.63031 2.63951 2.64132 2.65238 2.65900 2.66073 2.68161 2.68952 2.69373 2.70030 2.70400 2.71644 2.71693 2.72960 2.73100 2.73381 2.74181 2.74212 2.75229 2.75847 2.76504 2.77614 2.77792 2.78072 2.78960 2.79415 2.79986 2.80500 2.81334 2.81824 2.82133 2.83334 2.83913 2.84522 2.84988 2.85530 2.86535 2.87275 2.87670 2.88526 2.89553 2.90150 2.90981 2.92749 2.93234 2.93722 2.94582 2.95041 2.95539 2.95959 2.96293 2.97061 2.97332 2.97726 2.99593 3.00314 3.01551 3.04434 3.04844 3.05818 3.06467 3.07265 3.08039 3.09964 3.10573 3.11056 3.12386 3.13999 3.14862 3.15875 3.17812 3.19452 3.19923 3.21244 3.22238 3.22661 3.24137 3.25149 3.25855 3.27865 3.28995 3.33136 3.35208 3.37582 3.37914 3.38491 3.41576 3.44102 3.46469 3.48511 3.52105 3.52856 3.53571 3.53938 3.57893 3.59514 3.60051 3.63616 3.64009 3.64766 3.67302 3.70700 3.72542 3.75496 3.76306 3.76749 3.78336 3.79055 3.79708 3.80442 3.80636 3.82118 3.82943 3.83526 3.84996 3.94009 3.95813 3.99010 4.00030 4.00415 4.03717 4.05724 4.08469 4.09430 4.10507 4.15935 4.16255 4.16922 4.17328 4.18531 4.21478 4.24291 4.28150 4.31824 4.40561 4.46927 4.84865 4.85022 4.86505 4.91103 5.02285 5.06115 5.09644 5.28539 5.39070 5.42017 5.47786 5.67404 5.75178 5.77907 23.61121 23.63353 23.67612 23.85933 23.90316 23.90342 23.90554 23.92358 23.92413 23.95192 23.95727 23.95883 23.96446 23.96524 23.97248 23.99350 24.04281 24.06587 24.07077 24.09865 24.10663 24.11708 24.17997 24.18145 24.18783 35.61089 49.95462 49.95725 49.99822 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 50 51 52 53 54 55 56 57 58 59 60 C C C C C H C H C H H C C C C H C H C H H N C C H H H H C H H O C H H C C C C H C H C H H C H H H C H H H O H H H H H O 0.042696 0.681220 0.037366 -0.286011 -0.300147 0.164470 -0.068239 0.148620 -0.328610 0.137630 0.135653 0.580119 -0.369113 -0.623235 -0.292169 0.149793 -0.355208 0.139584 -0.227550 0.125338 0.127142 -0.024131 -0.315063 -0.320061 0.149875 0.147968 0.149904 0.147878 -0.258992 0.155295 0.156862 0.019892 -0.367876 0.204143 0.168940 0.197369 -0.245413 -0.081856 -0.586817 0.138498 -0.631460 0.165498 0.715119 0.128787 0.132988 -0.526502 0.149704 0.171974 0.144961 -0.303357 0.139413 0.138357 0.131162 -0.441686 0.369538 0.200911 0.146444 0.146200 0.165909 -0.199726 0.00000 2.9943 -4.1702 3.7624 6.3649 -157.5510 -151.2793 -173.6107 3.5710 -7.0554 -5.8397 3.2627 9.5343 -12.7970 3.5710 -7.0554 -5.8397 23.1403 -74.5680 -8.1248 101.6547 -76.2291 93.8758 -39.3897 -2.4814 18.6040 7.7593 -8492.0061 -9170.1703 -1745.0696 -9.4527 -326.9814 -219.0096 -137.2676 -99.7127 -151.9725 -2861.9827 -1655.0642 -2079.6909 -139.2850 51.2704 75.3791 GINC-KIMIK2187 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1252.1275676 RMSD=6.816e-09 Dipole=1.1780433,-1.6406998,1.4802549 Quadrupole=2.4257105,7.0885518,-9.5142623,2.6549747,-5.2455106,-4.341656 PG=C01 [X(C25H31N1O3)] 0 -0.527494 -0.390392 -1.082406 0 -1.934638 -0.522426 -0.522486 0 -2.987998 0.122056 -1.193742 0 -2.220051 -1.166602 0.683931 0 -4.279518 0.104498 -0.686535 0 -2.780845 0.67272 -2.1078 0 -3.515111 -1.197311 1.208607 0 -1.422693 -1.66321 1.228347 0 -4.554774 -0.562025 0.518396 0 -5.094915 0.600758 -1.203657 0 -3.69616 -1.71247 2.144704 0 0.447827 -1.510623 -0.744852 0 1.798736 -1.243826 -0.495527 0 0.055401 -2.8549 -0.769631 0 2.715309 -2.2629 -0.252994 0 2.14267 -0.214348 -0.488833 0 0.958694 -3.887811 -0.538973 0 -0.982826 -3.107579 -0.967113 0 2.323303 -3.621346 -0.276274 0 3.743987 -1.990747 -0.049573 0 0.591813 -4.906829 -0.561915 0 3.236861 -4.646235 -0.063822 0 4.558508 -4.316248 0.447465 0 2.743086 -5.998356 0.149442 0 4.522022 -3.807018 1.423995 0 5.099187 -3.668861 -0.252571 0 2.075008 -6.07514 1.022367 0 2.19596 -6.359164 -0.7292 0 -6.195386 -1.182799 2.146188 0 -5.980962 -2.258355 2.09949 0 -5.661821 -0.744403 2.99944 0 0.040275 0.90741 -0.758646 0 0.039866 1.268501 0.638183 0 -0.984476 1.507764 0.949455 0 0.386813 0.420782 1.240074 0 0.953286 2.453204 0.798608 0 2.212094 2.319098 1.391328 0 0.5664 3.713173 0.320091 0 3.064068 3.419049 1.511578 0 2.530924 1.346325 1.759251 0 1.422207 4.806225 0.435138 0 -0.398226 3.826484 -0.168284 0 2.683242 4.6804 1.038505 0 4.039191 3.294165 1.977099 0 1.107873 5.775074 0.053048 0 3.588989 5.879611 1.192675 0 3.528582 6.541538 0.321628 0 3.307893 6.475686 2.071099 0 4.634289 5.580079 1.321329 0 -0.359736 3.314552 -3.15401 0 -0.847402 4.056222 -3.794972 0 0.459364 3.811842 -2.612211 0 0.079597 2.538843 -3.800814 0 -1.344209 2.792093 -2.273353 0 -0.886589 2.1367 -1.705455 0 -0.61044 -0.32599 -2.174717 0 5.138948 -5.233722 0.559701 0 3.590291 -6.668614 0.305267 0 -7.268559 -1.03346 2.275735 0 -5.855258 -0.530294 0.927209