Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (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=512 332.22499999999985 1 1 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/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;s34;s34;s8;s37;s37;/rC:-.0153,-.0238,1.0174;.0016,-1.1808,.1226;.0003,-.7159,-1.2212;-.1016,-2.5479,.3987;-.0394,-1.5957,-2.2821;-.1256,-3.4524,-.6683;-.1881,-2.9224,1.4108;-.0862,-2.9642,-1.9696;-.0481,-1.2724,-3.3153;-.1897,-4.5187,-.4954;-.0194,-.0518,2.4342;-.7007,.9509,3.1888;.6641,-1.0815,3.1483;-.7087,.9059,4.5663;-1.2928,1.6984,2.6751;.6834,-1.0844,4.5276;1.2484,-1.8138,2.6045;-.0054,-.0993,5.2669;-1.27,1.649,5.1239;1.2438,-1.8499,5.0548;-.0207,1.1677,.1691;.0747,2.5233,.5;.0052,.7561,-1.1919;.1161,3.4688,-.5303;.142,2.8589,1.5272;.0642,1.6767,-2.2165;.1024,3.032,-1.8502;.0935,1.3938,-3.2611;.1741,4.5276,-.3151;.0284,-.0966,6.7644;.7771,.6292,7.1123;-.9343,.2127,7.1834;.3011,-1.0747,7.1684;.1569,4.045,-2.9282;.1631,3.6367,-4.0874;.1902,5.2276,-2.5979;-.1218,-3.9343,-3.0871;-.1801,-5.1281,-2.804;-.088,-3.482,-4.2293; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-181347.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 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 14 16 16 14 16 16 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 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 39 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= 650 RedAO= T EigKep= 1.08D-06 NBF= 650 NBsUse= 640 1.00D-06 EigRej= 8.41D-07 NBFU= 640 Grimme-D3 -0.0384450398 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 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/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;s34;s34;s8;s37;s37;/rC:-.0153,-.0238,1.0174;.0016,-1.1808,.1226;.0003,-.7159,-1.2212;-.1016,-2.5479,.3987;-.0394,-1.5957,-2.2821;-.1256,-3.4524,-.6683;-.1881,-2.9224,1.4108;-.0862,-2.9642,-1.9696;-.0481,-1.2724,-3.3153;-.1897,-4.5187,-.4954;-.0194,-.0518,2.4342;-.7007,.9509,3.1888;.6641,-1.0815,3.1483;-.7087,.9059,4.5663;-1.2928,1.6984,2.6751;.6834,-1.0844,4.5276;1.2484,-1.8138,2.6045;-.0054,-.0993,5.2669;-1.27,1.649,5.1239;1.2438,-1.8499,5.0548;-.0207,1.1677,.1691;.0747,2.5233,.5;.0052,.7561,-1.1919;.1161,3.4688,-.5303;.142,2.8589,1.5272;.0642,1.6767,-2.2165;.1024,3.032,-1.8502;.0936,1.3938,-3.2611;.1741,4.5276,-.3151;.0284,-.0966,6.7644;.7771,.6292,7.1123;-.9343,.2127,7.1834;.3011,-1.0747,7.1684;.1569,4.045,-2.9282;.1631,3.6367,-4.0874;.1902,5.2276,-2.5978;-.1218,-3.9343,-3.0871;-.1801,-5.1281,-2.804;-.088,-3.482,-4.2293; 0.000000 1.462664 0.000000 2.343212 1.421967 0.000000 2.600203 1.398515 2.447544 0.000000 3.654849 2.440588 1.378773 2.845511 0.000000 3.822187 2.408790 2.794652 1.399021 2.461538 0.000000 2.930192 2.174506 3.439659 1.082632 3.926748 2.146514 0.000000 4.192030 2.750611 2.371175 2.404631 1.404543 1.390403 3.382165 0.000000 4.509148 3.439513 2.167314 3.927246 1.082652 3.430023 5.007770 2.162090 0.000000 4.745822 3.400056 3.876074 2.165941 3.429085 1.082081 2.486350 2.144808 4.302329 0.000000 1.417120 2.572657 3.715349 3.221913 4.962632 4.604507 3.052222 5.280199 5.877759 5.344638 0.000000 2.476856 3.799801 4.766335 4.514975 6.070664 5.881944 4.292538 6.504978 6.904528 6.614438 1.427891 0.000000 2.474098 3.098981 4.434776 3.208905 5.499880 4.561965 2.670963 5.504604 6.505558 5.081345 1.427380 2.448437 0.000000 3.733597 4.960312 6.052114 5.446663 7.321608 6.836382 4.988356 7.621223 8.203710 7.437504 2.436794 1.378211 2.800911 0.000000 2.710394 4.059595 4.762619 4.963094 6.082426 6.250788 4.916345 6.691002 6.801489 7.065531 2.177843 1.083250 3.432449 2.132096 0.000000 3.732848 4.458442 5.800942 4.450375 6.866972 5.767092 3.721843 6.807299 7.879164 6.147146 2.437635 2.801763 1.379385 2.429093 3.883410 0.000000 2.705517 2.848706 4.171260 2.688317 5.058164 3.909516 2.171977 4.901758 6.084283 4.358240 2.177340 3.432701 1.083183 3.882700 4.335711 2.132932 0.000000 4.250219 5.256761 6.517392 5.450206 7.695975 6.817996 4.782562 7.783423 8.662156 7.264279 2.833132 2.429973 2.429311 1.412793 3.406886 1.411172 3.405858 0.000000 4.608296 5.885379 6.889676 6.427074 8.178731 7.802869 5.987936 8.544099 9.013809 8.413380 3.419262 2.134541 3.885835 1.085474 2.449448 3.412124 4.967964 2.162458 0.000000 4.606549 5.130007 6.497717 4.896567 7.452566 6.098915 4.059447 7.235485 8.488864 6.323119 3.419944 3.886771 2.135650 3.412534 4.968701 1.085401 2.450517 2.161054 4.308872 0.000000 1.462708 2.349061 2.341269 3.723577 3.693930 4.696622 4.277695 4.653108 4.253952 5.727620 2.572585 3.102939 3.795264 4.458391 2.860089 4.956216 4.053576 5.252978 5.132551 5.880068 0.000000 2.600699 3.723938 3.668866 5.075236 4.971821 6.092155 5.527530 6.019773 5.383219 7.116900 3.221984 3.209906 4.511734 4.445704 2.698444 5.441230 4.961543 5.441339 4.894230 6.421670 1.398613 0.000000 2.342965 2.340789 1.472330 3.668437 2.592604 4.243000 4.510219 3.801869 2.937157 5.324143 3.715074 4.441436 4.759008 5.804136 4.186410 6.046402 4.749992 6.515189 6.504807 6.880831 1.422049 2.447462 0.000000 3.822476 4.696602 4.242981 6.091886 5.361187 6.926859 6.686368 6.595210 5.501154 7.993448 4.604521 4.564999 5.876924 5.764032 3.923539 6.829005 6.246215 6.808402 6.099481 7.794474 2.408914 1.399025 2.794421 0.000000 2.931677 4.279175 4.511456 5.528653 5.864044 6.687657 5.791826 6.796214 6.368199 7.657010 3.052993 2.666755 4.292713 3.711296 2.173264 4.984409 4.921237 4.770548 4.048953 5.985856 2.175085 1.082752 3.440015 2.146182 0.000000 3.654627 3.693320 2.592183 4.971299 3.274720 5.361084 5.862789 4.649959 3.149206 6.435041 4.962265 5.507211 6.062103 6.870048 5.076394 7.313642 6.068628 7.691612 7.460762 8.167009 2.440748 2.845363 1.378743 2.461212 3.926698 0.000000 4.192261 4.652891 3.801682 6.019453 4.649942 6.595187 6.795036 6.000365 4.549396 7.676807 5.280247 5.510706 6.497832 6.808045 4.919710 7.613011 6.681283 7.776275 7.241204 8.533153 2.751018 2.404793 2.371177 1.390398 3.382103 1.404392 0.000000 4.508562 4.252822 2.936123 5.382281 3.148553 5.500619 6.366721 4.548955 2.670561 6.533530 5.877022 6.513714 6.894456 7.883494 6.103552 8.194668 6.784390 8.658325 8.499022 8.999924 3.439518 3.927066 2.167095 3.429778 5.007667 1.082630 2.161988 0.000000 4.746285 5.727751 5.324119 7.116761 6.435061 7.993511 7.655852 7.676811 6.533881 9.055440 5.344834 5.082885 6.610436 6.141964 4.370052 7.430005 7.063421 7.252555 6.320971 8.405523 3.400187 2.166014 3.875787 1.082022 2.485914 3.428591 2.144496 4.301908 0.000000 5.747610 6.729722 8.009634 6.822616 9.170089 8.156622 6.057474 9.193419 10.148334 8.503386 4.330641 3.796475 3.801342 2.525847 4.657230 2.531417 4.662794 1.497831 2.724673 2.733901 6.715572 6.790316 8.001822 8.119865 6.014609 9.154346 9.165405 10.135866 8.457132 0.000000 6.180808 7.261762 8.477064 7.479227 9.688737 8.832474 6.786207 9.805053 10.631677 9.236509 4.794010 4.204888 4.318858 2.960832 5.011667 3.102567 5.148824 2.132715 3.030562 3.255343 7.009644 6.914037 8.340932 8.179863 6.047171 9.414476 9.303536 10.423995 8.409972 1.099258 0.000000 6.238590 7.257559 8.507253 7.372038 9.678142 8.702695 6.611254 9.725717 10.640194 9.050151 4.843716 4.068902 4.529011 2.716734 4.760293 3.369390 5.462328 2.152451 2.533143 3.678279 7.137734 7.143141 8.445259 8.438398 6.336623 9.565465 9.519920 10.561192 8.722017 1.094548 1.762799 0.000000 6.248179 7.052973 8.402711 6.939886 9.470991 8.200615 6.066599 9.339366 10.491422 8.416443 4.854043 4.576442 4.036480 3.422544 5.515522 2.668410 4.719411 2.158957 3.750597 2.440730 7.356847 7.580577 8.563518 8.941405 6.879098 9.782821 9.911644 10.719701 9.349089 1.092900 1.770049 1.784392 0.000000 5.670291 6.053066 5.060062 7.389192 5.680940 7.835677 8.215166 7.078625 5.335412 8.909244 6.750538 6.908431 7.966283 8.171265 6.245370 9.065037 8.131842 9.184818 8.521334 9.982892 4.231178 3.751595 3.722151 2.466432 4.610570 2.474598 1.480228 2.672722 2.657350 10.541069 10.623713 10.868306 11.321362 0.000000 6.284136 6.399883 5.214119 7.644877 5.538821 7.875903 8.565908 6.936866 4.973997 8.918392 7.494665 7.804046 8.652649 9.116098 7.183870 9.837516 8.698718 10.074205 9.531703 10.716823 4.924143 4.721392 4.087432 3.561342 5.668260 2.711391 2.318252 2.391289 3.876101 11.476778 11.612733 11.830394 12.202882 1.229016 0.000000 6.378846 6.964447 6.103816 8.337995 6.834458 8.897519 9.090313 8.220540 6.543844 9.977708 7.296411 7.250484 8.546808 8.414840 6.516003 9.531809 8.818477 9.500989 8.635065 10.476825 4.917597 4.113778 4.690978 2.715409 4.757014 3.573514 2.321078 3.891928 2.387728 10.771446 10.759971 11.049233 11.623756 1.228346 2.179517 0.000000 5.670078 4.230763 3.722130 3.751401 2.474638 2.466302 4.610766 1.480221 2.672649 2.657593 6.750500 7.974133 6.901895 9.074463 8.142585 8.170267 6.226410 9.192945 9.995633 8.514634 6.053389 7.389590 5.060425 7.835808 8.216362 5.681200 7.078768 5.335304 8.909316 10.573645 11.209861 11.105888 10.655115 7.985710 7.642143 9.180249 0.000000 6.378391 4.917286 4.690975 4.113488 3.573548 2.715134 4.757061 2.321086 3.891704 2.387649 7.296154 8.552112 7.246900 9.539889 8.823843 8.417196 6.502098 9.510998 10.486624 8.633301 6.964366 8.338183 6.103896 8.897471 9.091501 6.834536 8.220509 6.543680 9.977676 10.812651 11.506332 11.350821 10.775455 9.180131 8.864985 10.364400 1.228334 0.000000 6.284249 4.923697 4.087457 4.721318 2.711456 3.561317 5.668664 2.318264 2.391440 3.876473 7.494899 8.663363 7.794683 9.848903 8.715441 9.111876 7.160295 10.081057 10.733468 9.520037 6.400776 7.645628 5.214979 7.876394 8.567187 5.539541 6.937400 4.974290 8.918718 11.503719 12.094718 12.025672 11.655667 7.642481 7.124535 8.865403 1.228999 2.179447 0.000000 0.1917449 0.1540890 0.0864031 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= 646 646 648 648 649 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1179.68179711858 -1179.91013304394 -0.228335925366 -1180.28289855728 -0.372765513336 -1180.30767045742 -0.024771900135 -1180.31508188328 -0.007411425860 -1180.31601975501 -0.000937871733 -1180.31623642048 -0.000216665475 -1180.31626239287 -0.000025972384 -1180.31626509402 -0.000002701150 -1180.31626537960 -0.000000285577 -1180.31626545677 -0.000000077173 -1180.31626546023 -0.000000003462 -1180.31626546099 -0.000000000758 -1180.31626546110 -0.000000000108 -1180.31626546106 0.000000000036 -1180.31626546113 -0.000000000073 -1180.31626546 16 1.175379529905e+03 -6.894319703273e+03 2.454673772610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1657516 IEndB= 1657516 NGot= 5502926848 MDV= 5501990153 LenX= 5501990153 LenY= 5501532501 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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5.69856 6.21093 6.21682 23.42060 23.61904 23.62423 23.79921 23.84740 23.85338 23.86685 23.87334 23.88160 23.88674 23.93143 23.95471 23.97557 23.97944 24.03823 24.04720 24.05651 24.09848 24.11211 24.11879 35.35766 35.36594 49.85439 49.85709 49.95364 49.95482 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 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 N O O N O O 0.762633 0.553774 1.137484 -0.421538 -0.519015 -0.216979 0.189710 -0.777124 0.192982 0.193757 1.018314 -0.458610 -0.508040 -0.623634 0.182647 -0.717593 0.183054 0.558238 0.170166 0.169234 0.500375 -0.400990 1.120082 -0.223830 0.189581 -0.538912 -0.783538 0.192677 0.193652 -0.507391 0.209887 0.177011 0.171124 -0.171598 -0.013681 0.000667 -0.171352 0.000686 -0.013913 1.00000 -0.0222 -0.2381 16.9895 16.9912 -143.5502 -156.5575 -98.6505 -5.3994 0.4491 -0.3920 -10.6308 -23.6381 34.2689 -5.3994 0.4491 -0.3920 -1.1831 -10.9933 475.5560 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5.266924 0 -1.270012 1.649004 5.123933 0 1.243759 -1.849931 5.054764 0 -0.020707 1.167733 0.169067 0 0.074669 2.523284 0.499979 0 0.005152 0.756103 -1.191857 0 0.116125 3.468821 -0.530318 0 0.141995 2.858882 1.527205 0 0.064199 1.676719 -2.216509 0 0.102373 3.031969 -1.850234 0 0.093554 1.393816 -3.26111 0 0.174054 4.527635 -0.315077 0 0.028364 -0.09657 6.764371 0 0.777093 0.629181 7.112307 0 -0.934337 0.212748 7.183376 0 0.301067 -1.074733 7.168425 0 0.156941 4.044962 -2.928168 0 0.163105 3.636736 -4.087389 0 0.190175 5.227594 -2.597848 0 -0.121755 -3.934301 -3.087089 0 -0.180119 -5.128138 -2.803977 0 -0.087951 -3.48196 -4.229316