Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 74 74 (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=512 490.36009999999976 0 1 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.051,.0049,-.426;-.2607,1.3299,-.3329;-.1649,2.0423,.8667;.6007,3.2047,.9768;1.3258,3.702,-.1195;1.2531,2.9699,-1.3223;.4843,1.818,-1.42;.4999,1.28,-2.3624;1.8322,3.2874,-2.1835;.609,3.7254,1.9271;-.7032,1.6971,1.7424;-2.1582,-.029,.6531;-2.2605,-1.0471,1.6038;-3.2987,-1.0547,2.5399;-4.2692,-.0494,2.5608;-4.1602,.9795,1.6125;-3.1233,.9939,.6854;-3.0618,1.8126,-.0247;-4.8946,1.7818,1.6044;-3.3523,-1.865,3.2632;-1.5339,-1.8506,1.6159;-1.8102,-.0023,-1.8549;-1.9966,1.0421,-2.1152;-1.0244,-.573,-2.9512;-.4213,-.9988,-3.8471;-3.1887,-.6905,-1.8327;-3.3912,-1.8713,-1.6536;-4.1495,.2167,-2.045;-5.5048,-.2691,-1.9201;-5.6795,-1.0942,-2.6139;-6.1396,.5826,-2.1607;-5.6778,-.6037,-.894;-.0807,-1.1876,-.2904;1.1816,-1.0346,.3038;2.0451,-2.1104,.476;1.687,-3.4102,.0695;.4184,-3.5691,-.5169;-.437,-2.4824,-.6913;-1.413,-2.663,-1.1262;.0736,-4.5473,-.8315;3.0252,-1.9285,.9054;1.5135,-.0553,.6281;2.1373,4.8521,-.0442;1.938,5.8736,-1.0847;2.327,5.4688,1.2685;3.0959,6.8663,-1.0714;.9924,6.4169,-.912;1.88,5.4043,-2.0685;3.4714,6.4793,1.2023;1.4103,5.9782,1.6158;2.585,4.6955,1.9987;2.9098,7.6757,-1.7834;4.0279,6.3503,-1.3546;3.2401,7.4723,.2093;3.5654,7.0048,2.157;4.4152,5.949,.995;2.5976,-4.476,.2205;3.2092,-4.6479,1.5473;2.2442,-5.7674,-.3676;4.4043,-5.5911,1.454;2.4733,-5.0638,2.2578;3.5437,-3.6849,1.9372;3.4723,-6.6759,-.3933;1.4346,-6.2644,.1965;1.9001,-5.6157,-1.3952;4.8095,-5.7901,2.4506;5.1912,-5.1291,.8354;4.0264,-6.85,.9065;3.1973,-7.6713,-.7541;4.2283,-6.2488,-1.0723;-5.3837,-.0476,3.5798;-5.4937,-1.0269,4.0562;-5.192,.6868,4.3731;-6.343,.2184,3.1212; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-78248.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 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 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 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 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 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 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 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 74 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= 1068 RedAO= T EigKep= 1.36D-06 NBF= 1068 NBsUse= 1056 1.00D-06 EigRej= 9.63D-07 NBFU= 1056 Grimme-D3 -0.0923495054 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 0 490.36009999999976 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.051,.0049,-.426;-.2607,1.3299,-.3329;-.1649,2.0424,.8667;.6006,3.2047,.9768;1.3258,3.7019,-.1195;1.2531,2.9699,-1.3223;.4843,1.818,-1.42;.4999,1.28,-2.3624;1.8322,3.2874,-2.1835;.609,3.7254,1.9271;-.7032,1.6971,1.7424;-2.1582,-.029,.6531;-2.2605,-1.0471,1.6039;-3.2987,-1.0547,2.5399;-4.2692,-.0494,2.5608;-4.1602,.9795,1.6125;-3.1233,.9939,.6854;-3.0618,1.8126,-.0247;-4.8946,1.7818,1.6044;-3.3523,-1.865,3.2632;-1.534,-1.8506,1.6158;-1.8102,-.0023,-1.8549;-1.9966,1.0421,-2.1152;-1.0244,-.573,-2.9512;-.4213,-.9988,-3.8471;-3.1887,-.6905,-1.8327;-3.3912,-1.8713,-1.6536;-4.1496,.2167,-2.045;-5.5048,-.2691,-1.9201;-5.6795,-1.0942,-2.6139;-6.1396,.5826,-2.1607;-5.6778,-.6037,-.894;-.0807,-1.1876,-.2904;1.1816,-1.0346,.3038;2.0451,-2.1104,.476;1.687,-3.4102,.0695;.4184,-3.5691,-.5169;-.437,-2.4824,-.6913;-1.413,-2.663,-1.1262;.0736,-4.5473,-.8315;3.0252,-1.9285,.9054;1.5135,-.0553,.6281;2.1373,4.8521,-.0442;1.938,5.8736,-1.0847;2.327,5.4688,1.2685;3.0959,6.8663,-1.0714;.9924,6.4169,-.912;1.88,5.4043,-2.0685;3.4714,6.4793,1.2023;1.4103,5.9782,1.6158;2.585,4.6955,1.9987;2.9098,7.6757,-1.7834;4.0279,6.3503,-1.3546;3.2401,7.4723,.2093;3.5654,7.0048,2.157;4.4152,5.949,.995;2.5976,-4.476,.2205;3.2092,-4.6479,1.5473;2.2442,-5.7674,-.3676;4.4043,-5.5911,1.454;2.4733,-5.0638,2.2578;3.5437,-3.6849,1.9372;3.4723,-6.6759,-.3933;1.4346,-6.2644,.1965;1.9001,-5.6157,-1.3952;4.8095,-5.7901,2.4506;5.1912,-5.1291,.8354;4.0265,-6.85,.9065;3.1973,-7.6713,-.7541;4.2283,-6.2488,-1.0723;-5.3837,-.0476,3.5797;-5.4937,-1.0269,4.0562;-5.192,.6868,4.3731;-6.3429,.2184,3.1212; 0.0909852 0.0580686 0.0432539 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= 1006 1014 1026 1028 1032 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 1 1 -1705.27019547721 -1705.60399083027 -0.333795353059 -1705.97831597320 -0.374325142929 -1705.11253913949 0.865776833711 -1706.04013625761 -0.927597118126 -1706.12769623570 -0.087559978093 -1706.12846041103 -0.000764175328 -1706.12854302710 -0.000082616069 -1706.12855613778 -0.000013110675 -1706.12855703057 -0.000000892792 -1706.12855710150 -0.000000070936 -1706.12855711703 -0.000000015521 -1706.12855711858 -0.000000001551 -1706.12855711811 0.000000000470 -1706.12855711850 -0.000000000396 -1706.12855711836 0.000000000139 -1706.12855711777 0.000000000594 -1706.12855711795 -0.000000000179 -1706.12855711801 -0.000000000062 -1706.12855711828 -0.000000000267 -1706.12855711792 0.000000000353 -1706.12855711803 -0.000000000101 -1706.12855711848 -0.000000000450 -1706.12855711838 0.000000000095 -1706.12855712 24 1.698483057468e+03 -1.258585963554e+04 4.874477506061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3975935 IEndB= 3975935 NGot= 5502926848 MDV= 5500440638 LenX= 5500440638 LenY= 5499214082 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. PT21035.300S 2024-05-15T10:20:57.000 -14.33118 -14.32979 -10.33327 -10.24807 -10.23714 -10.23379 -10.23235 -10.22353 -10.22318 -10.22160 -10.22136 -10.22105 -10.21688 -10.20757 -10.20645 -10.20552 -10.20363 -10.19310 -10.19093 -10.18926 -10.18446 -10.18284 -10.18240 -10.18085 -10.17935 -10.17928 -10.17905 -10.17799 -10.17761 -10.17648 -10.17348 -10.17321 -10.17275 -10.17090 -1.13476 -1.05117 -1.04932 -1.04724 -0.95194 -0.94876 -0.92869 -0.88877 -0.86196 -0.85305 -0.83476 -0.79258 -0.78461 -0.78242 -0.77284 -0.76204 -0.75519 -0.75190 -0.74924 -0.73860 -0.71787 -0.69325 -0.69161 -0.66939 -0.66689 -0.65384 -0.62267 -0.61514 -0.61186 -0.60428 -0.60168 -0.59654 -0.57977 -0.57282 -0.56696 -0.55323 -0.54498 -0.54226 -0.52945 -0.51296 -0.50773 -0.49973 -0.49235 -0.48820 -0.48426 -0.48303 -0.48196 -0.47807 -0.47516 -0.47138 -0.46549 -0.46169 -0.45889 -0.45612 -0.45444 -0.44895 -0.44268 -0.44028 -0.43694 -0.43136 -0.42807 -0.42725 -0.42538 -0.42403 -0.42042 -0.41818 -0.40975 -0.40145 -0.39898 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0.41662 0.41840 0.42708 0.42936 0.43116 0.43704 0.44398 0.44826 0.45593 0.46008 0.46311 0.46841 0.47912 0.48354 0.48494 0.49113 0.49454 0.49526 0.49986 0.50260 0.50446 0.50877 0.51047 0.51292 0.51742 0.52378 0.52937 0.53453 0.53578 0.54134 0.54209 0.54408 0.55483 0.55641 0.55949 0.56291 0.56417 0.56988 0.57228 0.58019 0.58504 0.58576 0.58725 0.59287 0.59563 0.59764 0.60266 0.60586 0.60981 0.61153 0.61608 0.61968 0.62069 0.62487 0.62575 0.63304 0.63343 0.63578 0.64170 0.64428 0.64605 0.65214 0.65690 0.66189 0.66334 0.66602 0.66804 0.67235 0.67462 0.67812 0.67933 0.68020 0.68286 0.68681 0.68883 0.68931 0.69130 0.69398 0.69638 0.69965 0.70089 0.70281 0.70405 0.70676 0.71019 0.71170 0.71443 0.71847 0.71949 0.72146 0.72276 0.72464 0.72633 0.73201 0.73358 0.73613 0.73946 0.74126 0.74275 0.74837 0.75110 0.75348 0.75425 0.75726 0.76156 0.76279 0.76524 0.77241 0.77683 0.77897 0.77988 0.78188 0.78817 0.78967 0.79366 0.79764 0.79973 0.80596 0.80940 0.81148 0.81244 0.82035 0.82268 0.82800 0.83491 0.83604 0.84092 0.84506 0.84749 0.85072 0.85773 0.86009 0.86519 0.87122 0.87953 0.88142 0.88344 0.89114 0.89454 0.90353 0.91148 0.91420 0.91488 0.91923 0.92227 0.92509 0.92994 0.93115 0.93315 0.93819 0.94243 0.94732 0.95595 0.96126 0.96375 0.96792 0.97282 0.97748 0.97944 0.98703 0.99063 0.99857 1.00261 1.00948 1.01265 1.01600 1.02175 1.02583 1.02943 1.03358 1.03833 1.04125 1.04442 1.04823 1.05374 1.05984 1.06189 1.07042 1.07640 1.07931 1.08400 1.08835 1.09233 1.09334 1.09927 1.10595 1.10839 1.11737 1.11844 1.12811 1.13178 1.14124 1.14173 1.14892 1.15298 1.15820 1.16554 1.17259 1.18544 1.19190 1.19433 1.19785 1.20503 1.20812 1.21355 1.22166 1.22994 1.23319 1.24250 1.24607 1.24869 1.25546 1.26696 1.27221 1.28140 1.28389 1.29364 1.29806 1.30665 1.31282 1.32162 1.32685 1.33230 1.33948 1.34568 1.35099 1.35597 1.36664 1.37298 1.37435 1.38731 1.38845 1.39374 1.39803 1.40430 1.40887 1.42178 1.42505 1.43703 1.45140 1.45321 1.46023 1.46674 1.46997 1.47450 1.47734 1.48675 1.48887 1.49879 1.50567 1.51044 1.51183 1.51977 1.52315 1.52876 1.53697 1.53844 1.54435 1.54600 1.54607 1.55496 1.55901 1.56057 1.56371 1.56643 1.57149 1.57461 1.57646 1.57793 1.58179 1.58500 1.58817 1.59224 1.59369 1.59805 1.60051 1.60149 1.60357 1.60532 1.60985 1.61141 1.61524 1.61838 1.61914 1.62173 1.62622 1.63133 1.63366 1.63563 1.63803 1.64109 1.64590 1.64856 1.65319 1.65780 1.66498 1.66908 1.67088 1.67290 1.67684 1.68305 1.69170 1.69781 1.70853 1.71293 1.71413 1.71516 1.72000 1.72472 1.73009 1.73459 1.73475 1.73963 1.74299 1.74340 1.74700 1.75384 1.75808 1.76323 1.76772 1.77065 1.77755 1.77873 1.79097 1.79519 1.79848 1.80301 1.80725 1.81095 1.81438 1.82002 1.82613 1.83201 1.83289 1.83803 1.84656 1.85639 1.86199 1.86426 1.86861 1.87292 1.87977 1.88607 1.88849 1.89651 1.90000 1.90573 1.90792 1.91500 1.91782 1.92134 1.92901 1.93923 1.94287 1.94752 1.95445 1.95650 1.95957 1.96595 1.97874 1.98215 1.98913 1.99353 1.99745 1.99897 2.00421 2.00697 2.01308 2.02107 2.02524 2.02876 2.03423 2.03944 2.03957 2.05059 2.05392 2.06183 2.06418 2.06649 2.07813 2.07940 2.08269 2.08541 2.09334 2.09475 2.10140 2.10430 2.11489 2.11561 2.11671 2.12037 2.12784 2.13436 2.14299 2.15312 2.16349 2.16614 2.17212 2.17512 2.18213 2.19121 2.20184 2.20666 2.20764 2.21955 2.22346 2.22783 2.23725 2.24611 2.25260 2.26054 2.26555 2.26865 2.27115 2.28177 2.28472 2.29399 2.30129 2.31168 2.32064 2.32655 2.34087 2.34743 2.34933 2.36241 2.37444 2.39568 2.40542 2.41073 2.42303 2.42373 2.43083 2.43574 2.43965 2.44343 2.45235 2.45646 2.46276 2.47194 2.47881 2.48357 2.48594 2.49481 2.50334 2.50411 2.50790 2.51182 2.51632 2.51872 2.52183 2.53503 2.53989 2.54955 2.55544 2.55832 2.55932 2.56729 2.58890 2.59096 2.60174 2.60386 2.60510 2.60826 2.62512 2.63210 2.64068 2.64596 2.65259 2.65697 2.66213 2.67550 2.68176 2.69138 2.69420 2.70183 2.70267 2.71265 2.72254 2.72699 2.72806 2.73453 2.73808 2.74805 2.74909 2.75481 2.75500 2.75827 2.76997 2.77933 2.78338 2.79162 2.79729 2.80182 2.80965 2.81142 2.81686 2.82066 2.82627 2.83352 2.83712 2.83762 2.84542 2.84955 2.85434 2.85887 2.86600 2.87307 2.87915 2.88622 2.88763 2.88915 2.89118 2.89982 2.91027 2.91409 2.92158 2.92584 2.92609 2.93339 2.93429 2.93723 2.94420 2.94486 2.94523 2.95070 2.95642 2.95716 2.96327 2.96519 2.97306 2.98277 2.98490 2.99157 2.99917 3.01120 3.02001 3.02157 3.02654 3.02869 3.03312 3.04104 3.04758 3.06297 3.07899 3.08881 3.09949 3.10448 3.10682 3.11619 3.12412 3.13332 3.14069 3.16053 3.16883 3.17117 3.17282 3.18713 3.19879 3.20303 3.20505 3.21827 3.23168 3.23761 3.24337 3.24941 3.25892 3.27095 3.28892 3.29206 3.31518 3.32272 3.32732 3.34478 3.34729 3.35864 3.38010 3.42152 3.42259 3.43215 3.43842 3.46495 3.49220 3.52931 3.54518 3.55073 3.55943 3.57870 3.58060 3.59217 3.59410 3.60490 3.61198 3.61478 3.64034 3.65724 3.68256 3.71313 3.72168 3.74009 3.75496 3.76417 3.76714 3.78148 3.79385 3.80001 3.80211 3.82442 3.82645 3.82823 3.82972 3.83182 3.83567 3.87506 3.92759 3.96048 3.97149 4.01384 4.01485 4.02068 4.02993 4.03751 4.05112 4.05234 4.06228 4.06483 4.06648 4.12573 4.14067 4.14332 4.14680 4.16026 4.16506 4.17729 4.18156 4.19520 4.21071 4.21554 4.24145 4.27973 4.31476 4.31619 4.33100 4.43604 4.46832 4.67777 4.85053 4.85630 4.86031 4.88093 4.88951 5.05088 5.05984 5.10747 5.10905 5.11254 5.15826 5.29517 5.38769 5.38964 5.40893 5.62194 5.65310 5.65437 5.89493 23.64476 23.70192 23.71833 23.80345 23.81847 23.82112 23.85008 23.86748 23.87057 23.87542 23.89595 23.89784 23.91779 23.92641 23.92824 23.93636 23.96176 23.97347 23.98124 23.98773 23.99929 24.01598 24.05766 24.06228 24.08895 24.10618 24.11226 24.11984 24.18069 24.18299 24.20265 24.36918 35.59864 35.60223 35.88844 49.90913 49.92028 49.92245 50.02960 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 C C C C C C C H H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H 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 C H H H 2.005362 0.232238 -0.456954 0.045813 -0.336237 -0.442178 -0.726872 0.136732 0.129547 0.137567 0.158757 0.481586 -0.628080 -0.508776 0.459866 -0.512868 -0.225695 0.143812 0.132123 0.128020 0.178668 0.518697 0.222564 -0.693800 -0.246416 -0.785736 -0.207654 0.061857 -0.222018 0.173245 0.169650 0.182452 0.241269 -0.492198 -0.272631 -0.260922 0.154827 -0.341316 0.169804 0.135515 0.123657 0.166641 0.177260 -0.177869 0.035835 -0.247434 0.148241 0.166903 -0.527787 0.159903 0.162375 0.169568 0.144428 -0.213020 0.172269 0.148676 0.177541 -0.147302 0.021521 -0.269416 0.147712 0.164208 -0.509301 0.158721 0.164279 0.168450 0.143568 -0.212683 0.172054 0.148741 -0.450868 0.148616 0.172147 0.152742 0.00000 -3.1491 3.7034 4.0749 6.3433 -202.7172 -248.7199 -235.7644 -2.5532 0.9429 -6.3407 26.3500 -19.6527 -6.6972 -2.5532 0.9429 -6.3407 -172.3251 -56.6527 108.1963 -93.3115 42.1703 6.4788 -5.1348 60.4853 -72.3222 16.3692 -10326.2439 -22349.1002 -4093.7686 42.3457 167.4372 135.9933 443.0050 -9.3544 -0.7617 -5771.8755 -2225.6413 -3606.2951 64.6959 -285.3832 117.9740 GINC-KIMIK2202 EGARCIAP 2024-05-15T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1706.1285571 RMSD=7.455e-10 Dipole=-1.2389536,1.4570454,1.6031786 Quadrupole=19.5905564,-14.611316,-4.9792404,-1.8982664,0.7009863,-4.7141438 PG=C01 [X(C32H35N3O4)] 0 -1.051006 0.004918 -0.42602 0 -0.260662 1.329936 -0.332918 0 -0.164878 2.042351 0.866671 0 0.600646 3.204658 0.976751 0 1.32576 3.701945 -0.119528 0 1.253074 2.969945 -1.322263 0 0.484267 1.81796 -1.420031 0 0.499858 1.280045 -2.362388 0 1.832235 3.287398 -2.183506 0 0.609031 3.725379 1.92712 0 -0.703178 1.697102 1.74241 0 -2.158249 -0.028978 0.653058 0 -2.260486 -1.047085 1.603852 0 -3.298718 -1.054661 2.539882 0 -4.269176 -0.049357 2.560827 0 -4.160194 0.979474 1.612541 0 -3.123308 0.993941 0.685439 0 -3.061775 1.812621 -0.024719 0 -4.894612 1.781825 1.604356 0 -3.352316 -1.865019 3.263182 0 -1.533952 -1.850605 1.615846 0 -1.810208 -0.002334 -1.854935 0 -1.996551 1.042065 -2.115238 0 -1.024394 -0.573041 -2.951152 0 -0.421339 -0.998837 -3.847112 0 -3.188717 -0.690491 -1.832704 0 -3.391174 -1.87132 -1.653644 0 -4.149552 0.216721 -2.045027 0 -5.504792 -0.269107 -1.920099 0 -5.679451 -1.094167 -2.613868 0 -6.139591 0.582596 -2.160721 0 -5.677791 -0.603655 -0.893976 0 -0.080706 -1.187626 -0.290408 0 1.181558 -1.03456 0.303763 0 2.04508 -2.110443 0.475989 0 1.687029 -3.41019 0.069461 0 0.418433 -3.569135 -0.516934 0 -0.436976 -2.482363 -0.691309 0 -1.412966 -2.663011 -1.1262 0 0.073638 -4.547272 -0.831528 0 3.025233 -1.928491 0.905383 0 1.513522 -0.05528 0.62806 0 2.13727 4.852101 -0.044204 0 1.938023 5.873617 -1.08468 0 2.327024 5.46879 1.268459 0 3.095874 6.866323 -1.071373 0 0.992414 6.416862 -0.912012 0 1.87999 5.404315 -2.068457 0 3.471378 6.479284 1.202293 0 1.410316 5.978197 1.615829 0 2.584973 4.695492 1.998656 0 2.909818 7.675695 -1.783377 0 4.027909 6.350276 -1.354563 0 3.240131 7.47231 0.20933 0 3.565368 7.004822 2.157044 0 4.415212 5.948965 0.994976 0 2.597589 -4.475966 0.220521 0 3.209173 -4.647896 1.547258 0 2.24422 -5.767418 -0.367595 0 4.404336 -5.591092 1.454042 0 2.473257 -5.063781 2.25781 0 3.543703 -3.684881 1.937163 0 3.472303 -6.675913 -0.393345 0 1.434595 -6.264378 0.196454 0 1.900081 -5.615673 -1.395168 0 4.809497 -5.790086 2.450597 0 5.191219 -5.129065 0.835427 0 4.026453 -6.850018 0.906544 0 3.197303 -7.671326 -0.75408 0 4.22825 -6.248783 -1.072347 0 -5.383712 -0.047598 3.579748 0 -5.493668 -1.026916 4.056237 0 -5.191958 0.686773 4.373061 0 -6.342947 0.218362 3.121161