Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 87 (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=512 536.4068999999997 0 1 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.0761,.1737,-.7615;-1.3082,-.6171,-.3109;-2.5528,-.3341,-.9033;-1.301,-1.4991,.7713;-3.7217,-.9272,-.4516;-2.6109,.3922,-1.7075;-2.4696,-2.1163,1.2234;-.3697,-1.7268,1.2785;-3.7102,-1.8466,.6203;-4.6632,-.6497,-.9146;-2.3959,-2.8169,2.0468;1.2672,-.3809,-.2558;2.2578,.4713,.25;1.5942,-1.7327,-.403;3.5046,-.0134,.6294;2.0584,1.534,.3273;2.8376,-2.2317,-.0161;.8629,-2.4201,-.8181;3.8232,-1.3806,.5172;4.253,.6855,.9902;3.0245,-3.2938,-.1244;.0432,.2723,-2.2917;.6526,1.389,-2.8788;-.3501,-.7809,-3.1242;.8363,1.457,-4.2586;.9834,2.2083,-2.2503;-.1577,-.7104,-4.5045;-.8178,-1.662,-2.6962;.4316,.4112,-5.0995;1.3078,2.3379,-4.6894;-.4766,-1.5422,-5.1286;5.1065,-1.8348,.8935;5.5576,-1.4789,2.2482;5.4633,-3.2153,.5689;7.0549,-1.7348,2.3834;5.0178,-2.0776,3.003;5.354,-.4252,2.4483;6.9658,-3.4158,.7612;4.9166,-3.9384,1.2008;5.2121,-3.4181,-.4769;7.3805,-1.5535,3.4119;7.607,-1.0581,1.7105;7.3744,-3.0904,2.0857;7.2308,-4.4648,.5995;7.5131,-2.795,.0332;-4.918,-2.4105,1.0753;-5.8007,-3.0127,.0639;-4.881,-3.22,2.2927;-7.1883,-3.2465,.6525;-5.3859,-3.9759,-.2815;-5.8864,-2.3552,-.8028;-6.3022,-3.4511,2.8038;-4.3924,-4.1951,2.1179;-4.3157,-2.6888,3.0646;-7.8216,-3.7729,-.0675;-7.6542,-2.2773,.895;-7.124,-4.0642,1.8168;-6.2875,-4.1258,3.6648;-6.7394,-2.4883,3.1153;-.2304,1.5533,-.3159;-.5719,1.7508,1.0744;-1.6421,1.5552,1.2085;-.0174,1.0427,1.6987;-.2189,3.1705,1.4276;.9285,3.4628,2.172;-1.0195,4.2321,.9832;1.2698,4.7842,2.4669;1.5617,2.6512,2.5234;-.6723,5.5496,1.2752;-1.9045,4.0185,.3897;.4758,5.8494,2.0247;2.1663,4.9896,3.0477;-1.3029,6.361,.918;.8251,7.2791,2.3657;.5757,7.9587,1.5434;.2679,7.621,3.248;1.8913,7.3902,2.5891;.605,.5061,-6.597;-.2163,1.0738,-7.0544;1.537,1.0184,-6.8605;.6169,-.4845,-7.0636;-1.8128,3.882,-2.5559;-2.6724,4.3971,-2.9967;-1.2192,4.6213,-1.9958;-1.1908,3.4828,-3.3698;-2.3162,2.8543,-1.7136;-1.5463,2.4065,-1.3053; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2302.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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 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 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 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 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 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 0 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 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 87 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= 1210 RedAO= T EigKep= 1.15D-06 NBF= 1210 NBsUse= 1197 1.00D-06 EigRej= 9.03D-07 NBFU= 1197 Grimme-D3 -0.1063543210 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 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 0 536.4068999999997 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.0761,.1737,-.7615;-1.3082,-.6171,-.3109;-2.5527,-.3341,-.9033;-1.301,-1.4991,.7713;-3.7217,-.9272,-.4516;-2.6109,.3922,-1.7075;-2.4696,-2.1163,1.2234;-.3697,-1.7268,1.2785;-3.7102,-1.8466,.6203;-4.6632,-.6497,-.9146;-2.3959,-2.8169,2.0468;1.2672,-.3809,-.2558;2.2578,.4713,.25;1.5942,-1.7327,-.403;3.5045,-.0134,.6294;2.0584,1.534,.3273;2.8376,-2.2317,-.0161;.8629,-2.4201,-.8181;3.8232,-1.3806,.5172;4.253,.6855,.9902;3.0245,-3.2938,-.1244;.0432,.2723,-2.2917;.6526,1.389,-2.8787;-.3501,-.7809,-3.1242;.8363,1.457,-4.2586;.9834,2.2083,-2.2503;-.1577,-.7104,-4.5045;-.8178,-1.662,-2.6962;.4316,.4112,-5.0995;1.3078,2.3379,-4.6894;-.4766,-1.5422,-5.1286;5.1065,-1.8348,.8935;5.5576,-1.4789,2.2482;5.4633,-3.2152,.5689;7.0549,-1.7348,2.3833;5.0178,-2.0776,3.003;5.354,-.4252,2.4483;6.9658,-3.4158,.7612;4.9166,-3.9384,1.2008;5.2121,-3.4181,-.4769;7.3805,-1.5535,3.4119;7.607,-1.0581,1.7105;7.3744,-3.0904,2.0857;7.2308,-4.4648,.5995;7.5131,-2.795,.0332;-4.918,-2.4105,1.0753;-5.8007,-3.0127,.0639;-4.881,-3.22,2.2927;-7.1883,-3.2465,.6525;-5.3859,-3.9759,-.2815;-5.8864,-2.3552,-.8028;-6.3022,-3.4511,2.8038;-4.3924,-4.1951,2.1179;-4.3157,-2.6888,3.0645;-7.8217,-3.7729,-.0675;-7.6542,-2.2773,.895;-7.124,-4.0642,1.8168;-6.2875,-4.1258,3.6648;-6.7394,-2.4883,3.1153;-.2304,1.5533,-.3159;-.5719,1.7508,1.0744;-1.642,1.5552,1.2085;-.0174,1.0426,1.6987;-.2189,3.1705,1.4276;.9285,3.4628,2.172;-1.0195,4.2321,.9832;1.2699,4.7842,2.4669;1.5617,2.6512,2.5234;-.6723,5.5496,1.2752;-1.9045,4.0185,.3897;.4758,5.8494,2.0247;2.1663,4.9896,3.0477;-1.3029,6.361,.9179;.8251,7.2791,2.3657;.5757,7.9587,1.5434;.2679,7.621,3.248;1.8913,7.3902,2.5891;.605,.5061,-6.597;-.2163,1.0738,-7.0544;1.537,1.0184,-6.8605;.6169,-.4845,-7.0636;-1.8128,3.882,-2.5559;-2.6724,4.3971,-2.9967;-1.2192,4.6213,-1.9958;-1.1908,3.4828,-3.3698;-2.3162,2.8543,-1.7136;-1.5463,2.4065,-1.3053; 0.0661911 0.0460488 0.0390913 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= 1093 1094 1098 1113 1117 MxSgAt= 87 MxSgA2= 87. 1 Closed 1 1 1 -1846.39420930169 -1846.84808001794 -0.453870716253 -1847.35377738237 -0.505697364431 -1847.38002048947 -0.026243107101 -1847.38965423695 -0.009633747480 -1847.39008706509 -0.000432828133 -1847.39021859208 -0.000131526996 -1847.39022589146 -0.000007299374 -1847.39022658838 -0.000000696926 -1847.39022668121 -0.000000092831 -1847.39022668593 -0.000000004717 -1847.39022668664 -0.000000000711 -1847.39022668724 -0.000000000596 -1847.39022668699 0.000000000246 -1847.39022668705 -0.000000000055 -1847.39022668724 -0.000000000196 -1847.39022669 16 1.838981345520e+03 -1.440183437758e+04 5.664356304018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4993973 IEndB= 4993973 NGot= 2952790016 MDV= 2949630474 LenX= 2949630474 LenY= 2948059212 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. 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0.12882 0.12960 0.13102 0.13461 0.13553 0.13676 0.13753 0.13981 0.14227 0.14282 0.14536 0.14617 0.14741 0.15062 0.15172 0.15241 0.15470 0.15565 0.15726 0.15943 0.16313 0.16404 0.16542 0.16684 0.16725 0.17127 0.17310 0.17468 0.17604 0.17684 0.17820 0.18112 0.18242 0.18552 0.18611 0.18687 0.18901 0.19074 0.19149 0.19360 0.19453 0.19557 0.19671 0.19870 0.20037 0.20051 0.20277 0.20399 0.20482 0.20602 0.20767 0.20930 0.21041 0.21176 0.21287 0.21359 0.21532 0.21698 0.21768 0.21941 0.22016 0.22168 0.22423 0.22644 0.22859 0.22906 0.23014 0.23054 0.23295 0.23348 0.23582 0.23594 0.23761 0.23913 0.23946 0.24112 0.24168 0.24200 0.24440 0.24575 0.24754 0.24920 0.25134 0.25156 0.25374 0.25538 0.25645 0.25782 0.26063 0.26100 0.26285 0.26356 0.26503 0.26612 0.26755 0.26888 0.26986 0.27117 0.27286 0.27440 0.27629 0.27646 0.27931 0.28010 0.28251 0.28419 0.28457 0.28634 0.28678 0.28918 0.29107 0.29261 0.29408 0.29660 0.29801 0.29868 0.30266 0.30388 0.30475 0.30706 0.30962 0.31107 0.31315 0.31387 0.31665 0.31869 0.31978 0.32146 0.32292 0.32769 0.32852 0.32880 0.33001 0.33123 0.33478 0.33629 0.33869 0.34098 0.34336 0.34469 0.34681 0.34858 0.34990 0.35132 0.35252 0.35480 0.35705 0.35825 0.35962 0.36047 0.36318 0.36636 0.37151 0.37176 0.37394 0.37427 0.37996 0.38235 0.38575 0.38656 0.39030 0.39311 0.39553 0.39957 0.40189 0.40448 0.40473 0.40950 0.41215 0.41396 0.41974 0.42271 0.42653 0.42945 0.43281 0.43550 0.43900 0.44836 0.45239 0.45785 0.46215 0.46684 0.47105 0.47655 0.47863 0.48522 0.48638 0.48988 0.49478 0.49653 0.49773 0.50198 0.50376 0.50996 0.51191 0.51480 0.51507 0.52038 0.52241 0.52842 0.53101 0.53294 0.53654 0.54064 0.54409 0.54660 0.55014 0.55202 0.55733 0.55873 0.56191 0.56392 0.56505 0.56961 0.57365 0.57843 0.57945 0.58373 0.58476 0.58790 0.59063 0.59477 0.59691 0.59914 0.60167 0.60510 0.60785 0.61024 0.61586 0.61846 0.62082 0.62179 0.62370 0.62737 0.63106 0.63525 0.63920 0.64440 0.64533 0.64985 0.65044 0.65360 0.65483 0.65716 0.65929 0.66101 0.66235 0.66814 0.67380 0.67518 0.67613 0.67836 0.67926 0.68334 0.68513 0.68718 0.68947 0.69283 0.69436 0.69496 0.69707 0.69974 0.69987 0.70493 0.70630 0.70980 0.71158 0.71257 0.71395 0.71463 0.71827 0.71974 0.72023 0.72545 0.72647 0.72909 0.73216 0.73340 0.73466 0.73713 0.73831 0.74377 0.74479 0.74623 0.74811 0.74995 0.75363 0.75575 0.75610 0.75908 0.76045 0.76338 0.76635 0.76892 0.77122 0.77327 0.77378 0.77564 0.78198 0.78378 0.78825 0.79162 0.79330 0.79614 0.79885 0.79989 0.80238 0.80437 0.81139 0.81478 0.81831 0.82028 0.82799 0.83098 0.83318 0.83461 0.83641 0.84328 0.84501 0.85089 0.85664 0.85784 0.86547 0.86923 0.87393 0.88260 0.88577 0.88757 0.89210 0.89608 0.89759 0.90025 0.90104 0.90498 0.90935 0.91435 0.92088 0.92148 0.92353 0.92722 0.92895 0.93275 0.93824 0.94099 0.94401 0.94882 0.94959 0.95639 0.95925 0.96299 0.96595 0.97355 0.97800 0.97946 0.98579 0.98857 0.99362 0.99783 1.00312 1.00687 1.00955 1.01386 1.01652 1.01829 1.02250 1.02669 1.02991 1.03672 1.03968 1.04577 1.04669 1.05057 1.05485 1.05971 1.06161 1.06542 1.07211 1.07627 1.08005 1.08445 1.08738 1.08996 1.09295 1.09613 1.09999 1.10549 1.10652 1.11361 1.11552 1.12136 1.12945 1.13458 1.14275 1.14851 1.15415 1.16120 1.16573 1.17547 1.18261 1.18422 1.19001 1.19278 1.19436 1.19654 1.20290 1.20950 1.21349 1.22064 1.22614 1.23142 1.23659 1.24925 1.26030 1.26615 1.27241 1.27766 1.29225 1.29243 1.29370 1.30781 1.30994 1.32393 1.32672 1.33292 1.33894 1.35053 1.35138 1.35245 1.35722 1.36451 1.36609 1.37258 1.37730 1.38185 1.38716 1.39352 1.39543 1.40114 1.41148 1.41471 1.42807 1.43741 1.45347 1.45619 1.46744 1.47093 1.47575 1.47696 1.48214 1.48626 1.49036 1.49496 1.49795 1.50124 1.50676 1.51087 1.51769 1.52013 1.52728 1.52918 1.53261 1.53593 1.53974 1.54186 1.54530 1.54583 1.54807 1.55277 1.55459 1.55834 1.55969 1.56385 1.56482 1.56904 1.57310 1.57396 1.58098 1.58341 1.58520 1.58601 1.58768 1.59117 1.59347 1.59518 1.59692 1.60051 1.60097 1.60395 1.60654 1.60777 1.61019 1.61344 1.61581 1.61713 1.61862 1.62272 1.62327 1.62969 1.63369 1.63607 1.63716 1.63938 1.64034 1.64350 1.64747 1.65421 1.65764 1.65846 1.66775 1.66805 1.67398 1.67613 1.67978 1.68578 1.69417 1.69477 1.69796 1.70175 1.70954 1.71141 1.71416 1.71647 1.72038 1.72333 1.72790 1.72898 1.73011 1.73562 1.73875 1.73989 1.74171 1.74480 1.75068 1.75179 1.75574 1.76042 1.76566 1.76866 1.77714 1.77948 1.78091 1.78822 1.79306 1.79947 1.80262 1.80623 1.80751 1.81425 1.81851 1.82059 1.82397 1.83640 1.83882 1.84400 1.84971 1.85622 1.85899 1.86202 1.86525 1.86814 1.87276 1.87894 1.88680 1.88841 1.89445 1.89879 1.90236 1.90288 1.91156 1.91696 1.91734 1.92736 1.93103 1.93233 1.94031 1.94144 1.94515 1.94892 1.95072 1.95681 1.96151 1.96297 1.97177 1.97500 1.98031 1.98209 1.98801 1.99831 2.00060 2.00438 2.00877 2.01113 2.01800 2.02102 2.02319 2.02579 2.03277 2.03641 2.04178 2.04728 2.05421 2.05632 2.06122 2.06584 2.06970 2.07086 2.07376 2.07526 2.07698 2.08209 2.08783 2.09314 2.10064 2.10201 2.10664 2.11533 2.12478 2.12755 2.13068 2.13821 2.14384 2.14874 2.14993 2.16138 2.17072 2.17138 2.17435 2.18052 2.18795 2.18986 2.20013 2.20451 2.21188 2.21488 2.22132 2.22839 2.23787 2.24215 2.25428 2.25928 2.26185 2.26372 2.26911 2.27230 2.27736 2.28026 2.29513 2.29636 2.30685 2.31392 2.32301 2.32832 2.33244 2.33510 2.34666 2.35476 2.36476 2.37789 2.39082 2.39175 2.40372 2.40618 2.40984 2.42090 2.42236 2.42838 2.43255 2.43608 2.44088 2.44250 2.44476 2.44698 2.44978 2.45692 2.45951 2.46533 2.46927 2.48398 2.48743 2.49526 2.50168 2.50342 2.50566 2.50959 2.51377 2.51397 2.51781 2.51921 2.52848 2.54800 2.55045 2.55384 2.55716 2.55939 2.56173 2.57057 2.57406 2.58732 2.59537 2.60035 2.60179 2.60335 2.60567 2.60821 2.61097 2.61553 2.62495 2.62894 2.63356 2.63937 2.65568 2.66343 2.66412 2.66671 2.68113 2.68808 2.69109 2.69553 2.70160 2.70432 2.70527 2.71319 2.71402 2.73012 2.73207 2.73371 2.74037 2.74303 2.74651 2.75200 2.75394 2.76452 2.76570 2.77252 2.77680 2.78122 2.78385 2.79050 2.79573 2.80031 2.80208 2.80675 2.81440 2.81514 2.82089 2.82841 2.83009 2.83764 2.84044 2.85120 2.85441 2.85839 2.86135 2.86446 2.87083 2.87412 2.87866 2.88411 2.88774 2.89111 2.89576 2.89862 2.90049 2.90642 2.91566 2.92082 2.92464 2.92633 2.92961 2.93395 2.93883 2.94052 2.94380 2.94883 2.95085 2.95701 2.95915 2.96196 2.96275 2.96826 2.97518 2.97766 2.98617 2.99039 2.99372 3.00120 3.00933 3.01516 3.02023 3.02311 3.02819 3.03030 3.03589 3.04176 3.05638 3.06804 3.07290 3.08439 3.08645 3.10168 3.10987 3.11458 3.12073 3.12583 3.13362 3.14314 3.14992 3.17106 3.17392 3.18092 3.19779 3.19888 3.20037 3.20375 3.21119 3.21359 3.22214 3.23454 3.23785 3.23856 3.24650 3.25678 3.26073 3.27571 3.28215 3.30215 3.32159 3.32806 3.33817 3.34590 3.34644 3.35695 3.37768 3.39936 3.41937 3.42815 3.43073 3.44513 3.47735 3.50918 3.52214 3.53227 3.53936 3.55965 3.56835 3.57721 3.57955 3.59048 3.59713 3.59856 3.60196 3.62362 3.65097 3.65387 3.67750 3.71299 3.72308 3.73249 3.74356 3.75137 3.76388 3.76661 3.79773 3.79956 3.79974 3.80095 3.80846 3.81244 3.82132 3.82435 3.82684 3.82801 3.83004 3.83109 3.85953 3.87737 3.95812 3.97319 3.98468 4.00254 4.01328 4.01594 4.01803 4.03402 4.04705 4.06526 4.06577 4.09368 4.11350 4.14395 4.14539 4.15438 4.16054 4.16677 4.17159 4.17970 4.18596 4.19365 4.20305 4.22110 4.24923 4.27049 4.29475 4.31323 4.31694 4.31922 4.37583 4.42021 4.51671 4.85001 4.85221 4.85554 4.86712 4.88328 4.89163 5.04908 5.05839 5.10778 5.10846 5.14288 5.32613 5.38782 5.38890 5.43220 5.51884 5.65339 5.65373 5.70201 5.78129 23.62920 23.65131 23.67759 23.70984 23.81916 23.81955 23.84450 23.86897 23.87090 23.89624 23.89735 23.92141 23.92650 23.92723 23.93311 23.93545 23.93820 23.96319 23.97217 23.97896 23.98662 23.99205 23.99832 24.00964 24.01181 24.05629 24.07597 24.08287 24.08601 24.09840 24.10573 24.12215 24.12812 24.18206 24.18479 24.18919 24.19797 35.59829 35.60296 49.92073 49.92130 49.95781 50.04824 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 N C C C H H C H H H H O H H N C C C H H C H H H H O H H O C H H C C C C H C H C H H C H H H C H H H C H H H O H 1.461182 0.466798 -0.495321 -0.445742 -0.581922 0.176876 0.143815 0.161515 -0.421453 0.127750 0.134549 0.618645 -0.514402 -0.310412 -0.575805 0.152443 0.051197 0.137525 -0.583664 0.125377 0.135745 0.800614 -0.622080 -0.469070 -0.350929 0.155747 -0.844923 0.140157 0.392556 0.125694 0.127449 0.187294 -0.157916 0.047410 -0.265845 0.146537 0.165538 -0.529615 0.156688 0.162626 0.168439 0.143700 -0.213642 0.171681 0.148413 0.186947 -0.176364 0.046940 -0.240311 0.149031 0.168693 -0.519526 0.159817 0.161329 0.169445 0.144695 -0.212259 0.171928 0.148479 0.025312 -0.501022 0.209933 0.169630 0.332932 -0.213279 -0.037714 -0.637144 0.147029 -0.688845 0.169537 0.708637 0.130913 0.134484 -0.542509 0.150171 0.173389 0.146584 -0.490859 0.172197 0.150663 0.146627 -0.352405 0.143371 0.140897 0.152069 -0.417074 0.366410 0.00000 1.7346 0.0869 0.3807 1.7780 -268.4374 -247.3780 -244.3370 7.6649 1.3413 8.5309 -15.0533 6.0061 9.0471 7.6649 1.3413 8.5309 -20.3423 129.8295 -32.8908 69.3082 111.6237 -63.1931 -11.6384 6.1178 -16.2897 34.4020 -22886.9800 -12582.1260 -7735.8819 -473.5174 -198.4016 -886.1527 632.6835 -366.8314 162.1491 -6518.5032 -4993.2471 -3518.8341 786.1386 -79.8782 101.6125 GINC-KIMIK2095 EGARCIAP 2024-05-15T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1847.3902267 RMSD=2.586e-09 Dipole=0.6824388,0.0342007,0.1497834 Quadrupole=-11.1917432,4.4654095,6.7263337,5.6986812,0.9971994,6.3424795 PG=C01 [X(C37H44N2O4)] 0 -0.076137 0.173676 -0.761475 0 -1.308237 -0.617149 -0.310942 0 -2.552749 -0.334072 -0.903347 0 -1.300988 -1.499128 0.77135 0 -3.721681 -0.927224 -0.451641 0 -2.610927 0.392222 -1.707509 0 -2.46959 -2.116313 1.223381 0 -0.369739 -1.7268 1.278513 0 -3.710176 -1.846567 0.620307 0 -4.66324 -0.649719 -0.914598 0 -2.395883 -2.816942 2.046836 0 1.267231 -0.380883 -0.255802 0 2.257789 0.471256 0.250003 0 1.594216 -1.732689 -0.403034 0 3.504547 -0.013428 0.629441 0 2.058412 1.533992 0.327287 0 2.83756 -2.231707 -0.016068 0 0.862906 -2.420099 -0.818056 0 3.823186 -1.380589 0.517189 0 4.253016 0.685533 0.99022 0 3.024504 -3.293818 -0.124401 0 0.043173 0.272342 -2.291685 0 0.652572 1.388983 -2.878745 0 -0.350056 -0.780911 -3.124154 0 0.836315 1.457014 -4.258625 0 0.983421 2.208337 -2.250277 0 -0.157715 -0.710371 -4.504512 0 -0.817798 -1.662 -2.696203 0 0.431557 0.411232 -5.09955 0 1.307779 2.337901 -4.689351 0 -0.476605 -1.542248 -5.128633 0 5.106506 -1.834777 0.893472 0 5.557645 -1.478879 2.248181 0 5.463273 -3.215247 0.568924 0 7.054942 -1.734766 2.383348 0 5.017781 -2.077633 3.002966 0 5.354002 -0.425171 2.448299 0 6.96585 -3.415814 0.761218 0 4.916586 -3.938375 1.200811 0 5.212067 -3.418095 -0.476893 0 7.380543 -1.553524 3.411929 0 7.60697 -1.058132 1.710524 0 7.374425 -3.090386 2.085657 0 7.230829 -4.464767 0.599496 0 7.513141 -2.794993 0.033217 0 -4.917976 -2.410504 1.075332 0 -5.800651 -3.012736 0.063928 0 -4.880951 -3.219965 2.292684 0 -7.188319 -3.246492 0.652516 0 -5.38588 -3.975897 -0.281497 0 -5.886404 -2.355173 -0.802821 0 -6.302246 -3.451142 2.803828 0 -4.392379 -4.19512 2.117879 0 -4.315713 -2.688782 3.064547 0 -7.821654 -3.772908 -0.067493 0 -7.654209 -2.277343 0.895028 0 -7.124032 -4.064203 1.816827 0 -6.287474 -4.125755 3.664844 0 -6.739395 -2.488312 3.11528 0 -0.230377 1.553297 -0.315941 0 -0.571926 1.750803 1.074356 0 -1.642046 1.555212 1.20852 0 -0.017392 1.042646 1.698732 0 -0.218872 3.170546 1.427582 0 0.928527 3.462804 2.172 0 -1.019501 4.232086 0.983191 0 1.269851 4.784176 2.46694 0 1.561719 2.651241 2.523393 0 -0.672277 5.549605 1.275174 0 -1.904461 4.018463 0.389666 0 0.475753 5.849377 2.024699 0 2.166288 4.989587 3.047727 0 -1.302877 6.360963 0.917946 0 0.82512 7.279081 2.365706 0 0.575704 7.958695 1.543411 0 0.267915 7.621006 3.248018 0 1.891275 7.390159 2.589115 0 0.604986 0.50606 -6.59702 0 -0.216279 1.073782 -7.054441 0 1.537014 1.018355 -6.860458 0 0.616938 -0.484532 -7.063606 0 -1.81281 3.882028 -2.555891 0 -2.672414 4.39712 -2.996702 0 -1.219201 4.621341 -1.995831 0 -1.190794 3.482764 -3.369805 0 -2.316167 2.854321 -1.713555 0 -1.546315 2.406505 -1.305281