Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (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=512 140.0951 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9634,-2.3772,-1.4221;1.6329,-1.4277,-.7251;2.0021,-1.7575,.2886;2.58,-1.1013,-1.2351;.8648,-.1206,-.4422;1.5015,.9966,.1175;-.497,-.0171,-.736;.8024,2.1744,.3776;2.5661,.9423,.3481;-1.2012,1.1619,-.4703;-.9931,-.8892,-1.15;-.5681,2.2781,.0889;1.323,3.0297,.8073;-2.2641,1.217,-.7035;-1.3318,3.5459,.4008;-2.2717,3.5962,-.1601;-1.5856,3.6124,1.468;-.7457,4.4403,.1567;-1.0796,-3.2862,-.2329;-.2177,-2.9169,-.7108;-.9379,-2.9985,1.1304;-.7889,-1.9217,1.3335;-1.8485,-3.3067,1.6688;-.0905,-3.5316,1.6073; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14170.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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 24 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= 320 RedAO= T EigKep= 1.70D-06 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Grimme-D3 -0.0192088194 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 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9634,-2.3772,-1.4221;1.6329,-1.4277,-.7251;2.0021,-1.7575,.2886;2.58,-1.1013,-1.2351;.8648,-.1207,-.4422;1.5015,.9966,.1175;-.497,-.0171,-.736;.8024,2.1744,.3776;2.5661,.9423,.3481;-1.2012,1.1619,-.4703;-.9931,-.8892,-1.15;-.5681,2.2781,.0889;1.323,3.0297,.8073;-2.2641,1.217,-.7035;-1.3319,3.5459,.4008;-2.2717,3.5962,-.1601;-1.5856,3.6124,1.468;-.7457,4.4403,.1567;-1.0796,-3.2862,-.2329;-.2177,-2.9169,-.7108;-.9379,-2.9985,1.1304;-.7889,-1.9217,1.3335;-1.8485,-3.3067,1.6689;-.0905,-3.5316,1.6073; 0.000000 1.354840 0.000000 2.095097 1.128155 0.000000 2.067909 1.124129 1.756821 0.000000 2.462051 1.542173 2.122974 2.128913 0.000000 3.747261 2.569850 2.804442 2.719135 1.402462 0.000000 2.858965 2.554698 3.213207 3.300406 1.396963 2.397901 0.000000 4.897069 3.857502 4.111814 4.060860 2.437858 1.394136 2.780445 0.000000 4.089125 2.763916 2.758725 2.585107 2.156164 1.090679 3.387984 2.151684 0.000000 4.256350 3.847471 4.400028 4.472657 2.431894 2.770843 1.398726 2.399694 3.861483 0.000000 2.473108 2.714153 3.434419 3.580442 2.131521 3.374273 1.085405 3.865575 4.273972 2.170738 0.000000 5.128414 4.386352 4.788782 4.804602 2.844209 2.434444 2.439976 1.404410 3.416903 1.399854 3.427445 0.000000 5.859490 4.723585 4.862877 4.776639 3.419943 2.154358 3.870013 1.089630 2.472549 3.390112 4.955105 2.158082 0.000000 4.883802 4.709742 5.294611 5.396554 3.412872 3.860388 2.155618 3.389522 4.951043 1.089579 2.500148 2.151844 4.293729 0.000000 6.608615 5.898617 6.265312 6.290864 4.356543 3.821934 3.831954 2.537045 4.687851 2.541524 4.710563 1.512534 2.734983 2.740862 0.000000 6.909450 6.387886 6.865114 6.838257 4.871616 4.590486 4.066603 3.429428 5.541363 2.677372 4.767981 2.168342 3.765508 2.440528 1.095643 0.000000 7.122136 6.369502 6.564940 6.846739 4.856852 4.265750 4.383549 2.993242 5.061701 3.147955 5.241074 2.171951 3.039147 3.303568 1.099031 1.766819 0.000000 7.203565 6.392824 6.780910 6.611077 4.873867 4.112255 4.552659 2.753137 4.820890 3.368772 5.492881 2.170500 2.587027 3.665409 1.096861 1.772440 1.763698 0.000000 2.532708 3.324828 3.479416 4.378534 3.720960 5.012740 3.358580 5.808016 5.613354 4.456093 2.567969 5.597092 6.837103 4.680109 6.866093 6.985325 7.123191 7.743550 0.000000 1.480622 2.375446 2.696410 3.376172 3.010455 4.353953 2.913362 5.305295 4.874855 4.202561 2.214920 5.267889 6.327748 4.612693 6.651661 6.851512 7.017810 7.426943 1.052496 0.000000 3.242847 3.538269 3.300361 4.644434 3.742305 4.789293 3.544960 5.509456 5.331069 4.465437 3.106837 5.391131 6.446370 4.784579 6.596730 6.850909 6.651106 7.504725 1.400502 1.978697 0.000000 3.297123 3.216640 2.984691 4.315109 3.021835 3.903940 2.827624 4.497074 4.519919 3.596081 2.697291 4.385899 5.408648 4.022025 5.573088 5.905669 5.592732 6.470055 2.097629 2.344284 1.105890 0.000000 4.280716 4.624028 4.374010 5.736575 4.687146 5.669847 4.293196 6.223881 6.267946 4.996294 3.810783 5.943559 7.137987 5.124892 6.988079 7.153654 6.926976 7.969877 2.051398 2.911030 1.101839 1.775791 0.000000 3.408894 3.582843 3.043917 4.595382 4.092423 5.025797 4.243639 5.904917 5.353448 5.251568 3.924285 6.023864 6.759389 5.710838 7.286165 7.660800 7.300105 8.129288 2.103564 2.401582 1.108956 1.776136 1.773351 0.000000 1.8318695 0.5878191 0.5009605 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= 331 331 331 331 331 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -501.068014190465 -501.130564710960 -0.062550520496 -501.430074087563 -0.299509376602 -501.475730353351 -0.045656265789 -501.490854595003 -0.015124241651 -501.491957053709 -0.001102458706 -501.492028356873 -0.000071303165 -501.492029881393 -0.000001524519 -501.492030434189 -0.000000552796 -501.492030481451 -0.000000047262 -501.492030486159 -0.000000004708 -501.492030486343 -0.000000000183 -501.492030486362 -0.000000000019 -501.492030486347 0.000000000015 -501.492030486356 -0.000000000010 -501.492030486 15 4.992224237399e+02 -2.365185613614e+03 7.734487774366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1337847093. IVT= 599595 IEndB= 599595 NGot= 2952790016 MDV= 1633239942 LenX= 1633239942 LenY= 1633129940 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT744.500S 2024-05-15T10:14:48.000 -10.14998 -10.14810 -10.14545 -10.14523 -10.14008 -10.13518 -0.94577 -0.88983 -0.82889 -0.74857 -0.71637 -0.67086 -0.62484 -0.59422 -0.57665 -0.53667 -0.46730 -0.44734 -0.43766 -0.42158 -0.40184 -0.39412 -0.38730 -0.38321 -0.37740 -0.37434 -0.36360 -0.33171 -0.32331 -0.31529 -0.30615 -0.27722 -0.22960 -0.21644 -0.21197 -0.17368 -0.16747 0.00962 0.01578 0.02172 0.03400 0.04015 0.04898 0.05369 0.05871 0.06587 0.06701 0.07500 0.08542 0.08821 0.08968 0.10020 0.10711 0.11108 0.12108 0.12643 0.13201 0.14379 0.15254 0.15461 0.15948 0.16418 0.17390 0.17580 0.18105 0.18478 0.19152 0.19699 0.20306 0.21309 0.21566 0.21861 0.22277 0.22635 0.23342 0.23828 0.24140 0.24946 0.25539 0.25695 0.25952 0.26455 0.26729 0.27494 0.27602 0.28056 0.29223 0.29447 0.30282 0.30929 0.31855 0.32439 0.33303 0.33433 0.34061 0.34886 0.35473 0.35821 0.38197 0.39285 0.40665 0.41534 0.42468 0.43431 0.45358 0.46469 0.48872 0.49565 0.50228 0.50978 0.53697 0.54291 0.55713 0.56480 0.56804 0.58836 0.59156 0.59354 0.61993 0.62271 0.62502 0.63427 0.65121 0.65760 0.66557 0.66902 0.68110 0.69126 0.69654 0.70704 0.71473 0.73067 0.73618 0.73877 0.74538 0.74755 0.76486 0.77437 0.78247 0.79559 0.80325 0.85564 0.85962 0.89192 0.89482 0.91415 0.92034 0.94903 0.95318 0.97485 0.98341 1.00244 1.01407 1.03860 1.05142 1.05791 1.07597 1.08705 1.11449 1.11858 1.13483 1.14924 1.16704 1.18259 1.22986 1.25756 1.27695 1.32345 1.34734 1.36285 1.38153 1.39005 1.43910 1.45278 1.46407 1.49614 1.49772 1.51560 1.52027 1.53878 1.55016 1.56242 1.56872 1.57540 1.58882 1.60249 1.61360 1.62302 1.62815 1.64416 1.66942 1.67760 1.68482 1.69652 1.71231 1.71652 1.72583 1.74586 1.75289 1.75821 1.78404 1.80761 1.83031 1.84173 1.86846 1.87891 1.89917 1.91691 1.93468 1.95093 1.96982 1.97480 1.99623 2.01656 2.02761 2.05853 2.08707 2.11240 2.11744 2.16068 2.16433 2.19169 2.19768 2.20065 2.23316 2.26886 2.29652 2.32836 2.35258 2.40537 2.41839 2.42714 2.42866 2.44644 2.46853 2.48948 2.51775 2.52797 2.54010 2.55953 2.56784 2.58315 2.60123 2.62229 2.63966 2.68680 2.69437 2.71447 2.72642 2.73202 2.74436 2.77740 2.78948 2.80190 2.82256 2.84831 2.86809 2.89305 2.91129 2.92786 2.95403 2.95735 2.98010 2.98400 3.00191 3.03906 3.10044 3.12107 3.13472 3.15276 3.20700 3.22261 3.25536 3.26882 3.30331 3.35367 3.39101 3.40702 3.44971 3.47234 3.54774 3.60984 3.67184 3.74272 3.76332 3.80541 3.81062 3.82238 3.84033 3.96729 4.01431 4.09806 4.12018 4.17633 4.20228 4.31906 4.40006 4.87686 5.11424 5.20497 5.24243 5.50425 5.72813 5.85583 23.61661 23.86999 23.93551 23.94245 23.98070 24.00555 24.09156 24.12469 24.20839 49.97562 50.07525 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 O C H H C C C C H C H C H H C H H H O H C H H H -0.708389 -0.195280 0.087269 0.083407 0.345280 -0.325596 -0.043046 -0.277642 0.117802 -0.900210 0.143739 0.666013 0.118771 0.117074 -0.548846 0.139307 0.160484 0.140610 -0.537553 0.404350 -0.309668 0.114730 0.106412 0.100979 -1.00000 -0.9767 11.7175 5.8075 13.1141 -76.4339 -108.5144 -82.1493 -1.0873 4.5092 -13.1698 12.5986 -19.4818 6.8832 -1.0873 4.5092 -13.1698 -2.2185 147.0183 44.0836 8.0917 29.6553 16.4236 -10.1282 22.9883 54.9972 -6.1687 -699.3013 -2700.5778 -374.5699 61.8290 73.2308 19.5976 -173.2618 74.6596 -99.5347 -561.8416 -182.8561 -496.5924 -44.0507 42.8835 44.0442 GINC-KIMIK2113 EGARCIAP 2024-05-15T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-501.4920305 RMSD=6.371e-09 Dipole=-0.4223053,4.3746807,2.032757 Quadrupole=9.3667731,-14.4842676,5.1174945,-0.8083756,3.3524541,-9.79139 PG=C01 [X(C9H13O2)] 0 0.96342 -2.37717 -1.422073 0 1.632912 -1.427664 -0.725072 0 2.002121 -1.757511 0.288644 0 2.580013 -1.101271 -1.235105 0 0.864785 -0.120652 -0.442231 0 1.501498 0.996574 0.117502 0 -0.497007 -0.017058 -0.735994 0 0.802389 2.174377 0.377585 0 2.566143 0.942287 0.348075 0 -1.201238 1.161873 -0.470262 0 -0.993127 -0.889163 -1.15 0 -0.568117 2.278134 0.088942 0 1.323035 3.029705 0.807277 0 -2.264141 1.216987 -0.703461 0 -1.331851 3.545902 0.400765 0 -2.271734 3.596237 -0.160055 0 -1.58563 3.612362 1.468027 0 -0.745695 4.440297 0.156667 0 -1.07965 -3.286233 -0.232922 0 -0.217695 -2.91689 -0.710799 0 -0.937916 -2.998512 1.130359 0 -0.788899 -1.921693 1.333456 0 -1.848458 -3.306712 1.668853 0 -0.090507 -3.531639 1.607283