Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 57 (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=512 444.3099999999998 0 1 AuxInfo=1/0/N:44,48,37,39,23,25,35,36,21,22,5,14,3,12,7,16,31,41,27,34,20,8,17,4,13,2,11,1,52,55,53,54,56,57,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:57nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s5s7;s5;s7;s1;s11;s4s11;s12;s12;s13;s14s16;s14;s16;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s1;s30;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s27;s48;s48;s48;s8;s52;s52;s17;s55;s55;/rC:-.2762,-.5678,.0608;-1.7079,-.1284,.3903;-2.6614,.3817,-.4794;-1.9815,-.2999,1.7597;-3.9173,.7229,.0262;-2.4366,.508,-1.5338;-3.2286,.0265,2.2798;-4.1758,.5357,1.3874;-4.6925,1.1247,-.6135;-3.4743,-.0944,3.3275;.2381,-.9674,1.4477;1.5081,-1.4114,1.7879;-.7708,-.819,2.4175;1.7763,-1.7199,3.123;2.2777,-1.5186,1.03;-.5251,-1.1309,3.7497;.759,-1.578,4.0714;2.7524,-2.0681,3.4358;-1.2791,-1.0331,4.5208;-.2754,-1.7564,-.9033;.3636,-1.6864,-2.1423;-.9336,-2.9417,-.5461;.3433,-2.7855,-3.0057;.8789,-.7775,-2.4287;-.9491,-4.0305,-1.4116;-1.4337,-3.0143,.4164;-.3116,-3.9721,-2.6612;.8502,-2.7138,-3.9653;-1.462,-4.9422,-1.1138;.4918,.465,-.5425;.6595,1.6662,.2289;-.312,1.9812,.6346;1.3334,1.4827,1.0752;1.2164,2.7216,-.6876;2.4627,3.3065,-.4532;.4816,3.1316,-1.8089;2.9614,4.288,-1.3135;3.052,2.9922,.4052;.9836,4.1047,-2.6682;-.4845,2.6748,-2.0088;2.2316,4.7042,-2.4328;3.9347,4.7304,-1.1141;.4016,4.4081,-3.5356;2.7541,5.7836,-3.3515;2.5131,5.5688,-4.3986;2.306,6.7565,-3.1101;3.8401,5.893,-3.2666;-.3555,-5.1503,-3.6051;-1.3279,-5.2136,-4.1108;.4141,-5.0732,-4.3797;-.2089,-6.0957,-3.0708;-5.5038,.8933,1.9061;-6.3333,1.3473,1.1158;-5.7208,.7209,3.1072;1.0532,-1.9103,5.4727;.1469,-1.7856,6.2988;2.1899,-2.2959,5.752; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-39105.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 12 12 12 12 12 1 12 12 1 1 12 12 12 12 1 12 12 1 1 12 12 12 12 1 12 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 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 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 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 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 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 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 57 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= 902 RedAO= T EigKep= 1.00D-06 NBF= 902 NBsUse= 890 1.00D-06 EigRej= 9.14D-07 NBFU= 890 Grimme-D3 -0.0626491237 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 0 444.3099999999998 AuxInfo=1/0/N:44,48,37,39,23,25,35,36,21,22,5,14,3,12,7,16,31,41,27,34,20,8,17,4,13,2,11,1,52,55,53,54,56,57,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:57nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s5s7;s5;s7;s1;s11;s4s11;s12;s12;s13;s14s16;s14;s16;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s1;s30;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s27;s48;s48;s48;s8;s52;s52;s17;s55;s55;/rC:-.2762,-.5678,.0608;-1.7079,-.1284,.3903;-2.6614,.3817,-.4794;-1.9815,-.2999,1.7597;-3.9173,.7229,.0262;-2.4366,.508,-1.5338;-3.2286,.0265,2.2798;-4.1758,.5357,1.3874;-4.6925,1.1247,-.6135;-3.4743,-.0944,3.3275;.2381,-.9674,1.4477;1.5081,-1.4114,1.7879;-.7708,-.819,2.4175;1.7763,-1.7199,3.123;2.2777,-1.5186,1.03;-.5251,-1.1309,3.7497;.759,-1.578,4.0714;2.7524,-2.0681,3.4358;-1.2791,-1.0331,4.5208;-.2754,-1.7564,-.9033;.3636,-1.6864,-2.1423;-.9336,-2.9417,-.5461;.3434,-2.7855,-3.0057;.8788,-.7775,-2.4287;-.9491,-4.0305,-1.4116;-1.4337,-3.0143,.4164;-.3116,-3.9721,-2.6612;.8502,-2.7138,-3.9653;-1.462,-4.9422,-1.1138;.4918,.465,-.5425;.6595,1.6662,.2289;-.312,1.9812,.6346;1.3334,1.4827,1.0752;1.2164,2.7216,-.6876;2.4627,3.3065,-.4532;.4816,3.1316,-1.8089;2.9614,4.288,-1.3135;3.052,2.9923,.4052;.9836,4.1047,-2.6682;-.4845,2.6748,-2.0088;2.2316,4.7042,-2.4328;3.9347,4.7304,-1.1141;.4015,4.4081,-3.5356;2.7541,5.7836,-3.3515;2.5131,5.5688,-4.3986;2.306,6.7565,-3.1101;3.8401,5.893,-3.2666;-.3555,-5.1503,-3.6051;-1.3279,-5.2136,-4.1108;.4141,-5.0732,-4.3797;-.2089,-6.0957,-3.0708;-5.5038,.8933,1.9061;-6.3333,1.3473,1.1158;-5.7208,.7209,3.1072;1.0532,-1.9103,5.4727;.1469,-1.7856,6.2988;2.1899,-2.2959,5.752; 0.1004421 0.0750347 0.0730465 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= 862 869 869 870 870 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 1 1 -1565.23480626275 -1565.52527709788 -0.290470835135 -1566.10357240322 -0.578295305341 -1566.13676604688 -0.033193643660 -1566.15832018431 -0.021554137427 -1566.16052133639 -0.002201152081 -1566.16079634867 -0.000275012280 -1566.16080864063 -0.000012291957 -1566.16081184607 -0.000003205442 -1566.16081226234 -0.000000416268 -1566.16081230533 -0.000000042994 -1566.16081230955 -0.000000004216 -1566.16081230943 0.000000000121 -1566.16081230991 -0.000000000487 -1566.16081230984 0.000000000079 -1566.16081231 15 1.559488406183e+03 -1.059593945080e+04 3.995887140412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2928361 IEndB= 2928361 NGot= 5502926848 MDV= 5501140562 LenX= 5501140562 LenY= 5500261656 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. PT10041.300S 2024-05-23T09:38:31.000 -14.57151 -14.57143 -10.27270 -10.25760 -10.25756 -10.23410 -10.22251 -10.22218 -10.22038 -10.22037 -10.21830 -10.21827 -10.21818 -10.21809 -10.21169 -10.21149 -10.19810 -10.19240 -10.19169 -10.18913 -10.18641 -10.18311 -10.18215 -10.18215 -10.18147 -10.18023 -10.17951 -10.17923 -10.17134 -10.17082 -1.24992 -1.24983 -1.07637 -1.07627 -1.06540 -0.93181 -0.90415 -0.87791 -0.86868 -0.86115 -0.82011 -0.81408 -0.80046 -0.78815 -0.77210 -0.76136 -0.75615 -0.75436 -0.72966 -0.71316 -0.70334 -0.67491 -0.66799 -0.65336 -0.62355 -0.62023 -0.61717 -0.61289 -0.60255 -0.58858 -0.58409 -0.57980 -0.56147 -0.55571 -0.55557 -0.54841 -0.53772 -0.53336 -0.53082 -0.52546 -0.50643 -0.50094 -0.48846 -0.48222 -0.47429 -0.47165 -0.46771 -0.46572 -0.46471 -0.46106 -0.44725 -0.44281 -0.44122 -0.43189 -0.42782 -0.42627 -0.42471 -0.41916 -0.41051 -0.40329 -0.39749 -0.39498 -0.39118 -0.38620 -0.38357 -0.36611 -0.36454 -0.36066 -0.35254 -0.35033 -0.34723 -0.33855 -0.33826 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1.97315 1.97884 1.99138 1.99903 2.00503 2.00541 2.01161 2.01898 2.02790 2.03486 2.03790 2.05157 2.05725 2.05970 2.06633 2.07776 2.08161 2.09638 2.10072 2.10386 2.10663 2.11343 2.11694 2.12049 2.14166 2.15637 2.16569 2.18076 2.18796 2.20242 2.21150 2.22183 2.23523 2.23837 2.25379 2.25937 2.26144 2.27148 2.27709 2.29375 2.30686 2.31136 2.31770 2.32463 2.32825 2.33673 2.34137 2.35164 2.37800 2.38563 2.39116 2.40380 2.40948 2.41413 2.42253 2.42738 2.43256 2.43504 2.44055 2.44639 2.46048 2.46365 2.46933 2.47062 2.49417 2.50011 2.53141 2.53931 2.54578 2.54630 2.56187 2.57664 2.57771 2.58321 2.58436 2.61572 2.62510 2.62890 2.63638 2.63674 2.64481 2.65721 2.66762 2.67835 2.68538 2.69163 2.69900 2.70205 2.70692 2.70716 2.72040 2.73222 2.74139 2.75324 2.75575 2.75611 2.75992 2.76201 2.76288 2.76785 2.76924 2.77164 2.77933 2.78272 2.78707 2.79121 2.79635 2.80801 2.81213 2.81457 2.82085 2.82232 2.82430 2.82982 2.83439 2.83834 2.83929 2.84678 2.84919 2.85389 2.86360 2.87231 2.87758 2.88723 2.89085 2.89507 2.90649 2.90990 2.91344 2.91730 2.92399 2.93451 2.93603 2.93861 2.94141 2.94706 2.95545 2.95967 2.97074 2.98814 2.99123 3.01337 3.02009 3.02269 3.05220 3.06899 3.09370 3.09638 3.09903 3.10353 3.12538 3.13015 3.14557 3.17020 3.18177 3.19777 3.19858 3.20303 3.21363 3.22829 3.23313 3.24039 3.24997 3.26349 3.27640 3.29236 3.30393 3.31263 3.32618 3.34565 3.34585 3.36888 3.38561 3.39523 3.40320 3.42211 3.44442 3.46060 3.47093 3.50239 3.50959 3.51840 3.54124 3.55340 3.56279 3.57315 3.58878 3.61386 3.64067 3.64709 3.65599 3.67048 3.68531 3.69392 3.72235 3.72878 3.76252 3.76936 3.78562 3.79336 3.79449 3.80840 3.81063 3.81710 3.82241 3.82480 3.82548 3.83966 3.92249 3.99427 4.01204 4.05239 4.08198 4.11153 4.15369 4.16304 4.17688 4.18666 4.20490 4.21112 4.25656 4.29846 4.31902 4.38410 4.39843 4.42141 4.51964 4.53069 4.57640 4.71093 4.73727 4.81036 4.83865 4.84780 4.85659 4.97306 4.97792 5.00103 5.00238 5.10038 5.10261 5.15607 5.16790 5.19866 5.45827 5.71803 5.73262 5.73292 6.23425 6.23690 23.53924 23.60636 23.64787 23.67125 23.86187 23.90996 23.91929 23.92277 23.92569 23.93781 23.94383 23.95054 23.95833 23.97644 23.99114 23.99516 24.03012 24.06285 24.06641 24.07179 24.08200 24.09198 24.09498 24.10203 24.15180 24.15941 24.17649 24.18085 35.38485 35.39325 49.88275 49.88424 49.97893 49.98001 49.99994 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 C C C C C H C C H H C C C C H C C H H C C C C H C 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 N O O N O O 0.087600 0.960377 -0.552589 0.309592 -0.252216 0.156273 -0.542294 -0.188969 0.175870 0.173358 0.734654 -0.466367 0.312585 -0.251000 0.154121 -0.431216 -0.073130 0.177300 0.173533 0.649406 -0.059599 -0.634902 -0.617396 0.154826 -0.593976 0.142055 0.643341 0.132166 0.135206 0.144154 -0.611543 0.197456 0.167393 0.673927 -0.729203 0.194624 -0.693942 0.134283 -0.579988 0.147892 0.715051 0.134225 0.134178 -0.555665 0.150569 0.173706 0.146382 -0.451333 0.173152 0.148036 0.153116 -0.244394 -0.013922 -0.028183 -0.244847 -0.028969 -0.014764 0.00000 4.1296 0.3116 -7.9095 8.9281 -240.2157 -190.4671 -241.6285 17.8153 7.5301 9.0283 -16.1119 33.6367 -17.5248 17.8153 7.5301 9.0283 614.6985 19.1979 -663.3365 111.6569 -26.8272 -219.6617 72.4127 113.2234 -191.5685 36.0707 -9695.0402 -8315.4345 -11288.1603 -53.9655 1559.4353 -329.3400 968.0770 497.8964 1737.8378 -2656.2148 -3168.9617 -2942.0568 194.9811 153.5025 25.0074 GINC-KIMIK2190 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1566.1608123 RMSD=7.003e-09 Dipole=1.6247124,0.1225737,-3.1118388 Quadrupole=-11.9788178,25.0080651,-13.0292473,13.2452244,5.5984305,6.7123479 PG=C01 [X(C28H22N2O5)] 0 -0.276227 -0.567792 0.060821 0 -1.707865 -0.12838 0.39032 0 -2.661358 0.381721 -0.479439 0 -1.981524 -0.29989 1.759744 0 -3.917286 0.722909 0.026243 0 -2.436629 0.508041 -1.53381 0 -3.228635 0.026503 2.279784 0 -4.175777 0.535726 1.387431 0 -4.692508 1.124688 -0.6135 0 -3.474256 -0.094421 3.327493 0 0.238082 -0.967368 1.447725 0 1.508131 -1.411437 1.787866 0 -0.770778 -0.819004 2.417466 0 1.776344 -1.719879 3.123002 0 2.277688 -1.518629 1.030043 0 -0.525108 -1.13086 3.749698 0 0.759015 -1.577998 4.071359 0 2.752368 -2.068081 3.435839 0 -1.279075 -1.033142 4.520813 0 -0.275383 -1.756362 -0.903338 0 0.363626 -1.686353 -2.142342 0 -0.933562 -2.94172 -0.546127 0 0.343351 -2.785472 -3.005721 0 0.878845 -0.777505 -2.428682 0 -0.949135 -4.030531 -1.411634 0 -1.433718 -3.014334 0.416365 0 -0.311605 -3.972091 -2.661157 0 0.850171 -2.713833 -3.965338 0 -1.461979 -4.94218 -1.11382 0 0.491816 0.465019 -0.542534 0 0.659513 1.666174 0.228947 0 -0.311997 1.981216 0.634578 0 1.333401 1.482713 1.075199 0 1.216396 2.721553 -0.68763 0 2.462709 3.306527 -0.453243 0 0.481586 3.131575 -1.808928 0 2.961431 4.287971 -1.313476 0 3.05199 2.992251 0.405187 0 0.98361 4.104693 -2.668192 0 -0.484544 2.674787 -2.008805 0 2.231556 4.704196 -2.432772 0 3.934669 4.73043 -1.11408 0 0.401549 4.408114 -3.53562 0 2.754105 5.783596 -3.351541 0 2.513123 5.568805 -4.39856 0 2.305976 6.75654 -3.110116 0 3.840104 5.892971 -3.266561 0 -0.355455 -5.150302 -3.605138 0 -1.327933 -5.213581 -4.110829 0 0.414138 -5.073221 -4.379737 0 -0.208873 -6.095735 -3.070805 0 -5.503807 0.893325 1.906106 0 -6.333336 1.347259 1.115791 0 -5.720814 0.720858 3.107167 0 1.053208 -1.910345 5.472714 0 0.146926 -1.785578 6.298776 0 2.18989 -2.295948 5.752041