Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (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=methylpropanoate) nosymm scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6832,-1.2595;1.2297,-.9333,-.4014;1.2721,-1.3465,.6372;2.3011,-.9029,-.7131;.7868,.525,-.2542;1.5824,1.4597,.4245;-.4283,.964,-.7855;1.1761,2.785,.5694;2.5391,1.1432,.8398;-.8384,2.293,-.6372;-1.0522,.2398,-1.299;-.0472,3.2274,.0405;1.8165,3.4917,1.0957;-1.7914,2.6099,-1.0587;-.4956,4.6602,.221;-1.3142,4.9133,-.4615;-.8532,4.8441,1.2435;.3249,5.365,.039;-1.9828,-2.0548,-.4441;-1.017,-1.91,-.7514;-2.0371,-1.7018,.9176;-1.6954,-.6694,1.104;-3.0787,-1.7734,1.2616;-1.4334,-2.3695,1.5581;1.236,-4.103,-.7519;.9646,-3.1589,-1.0298;.362,-4.4425,.2994;-.6875,-4.2001,.0707;.4314,-5.5234,.492;.6084,-3.9276,1.2491; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17873.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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 30 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= 388 RedAO= T EigKep= 1.52D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Grimme-D3 -0.0266911850 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 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 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6832,-1.2595;1.2297,-.9333,-.4014;1.2721,-1.3465,.6372;2.3011,-.9029,-.7131;.7868,.525,-.2542;1.5824,1.4597,.4245;-.4283,.964,-.7855;1.1761,2.785,.5694;2.5391,1.1432,.8398;-.8384,2.293,-.6372;-1.0522,.2398,-1.2989;-.0472,3.2274,.0405;1.8165,3.4917,1.0957;-1.7914,2.6099,-1.0587;-.4956,4.6602,.221;-1.3142,4.9133,-.4615;-.8532,4.8441,1.2435;.3249,5.365,.039;-1.9828,-2.0548,-.4441;-1.017,-1.91,-.7514;-2.0371,-1.7018,.9176;-1.6954,-.6694,1.104;-3.0787,-1.7734,1.2616;-1.4334,-2.3695,1.5581;1.236,-4.103,-.7519;.9646,-3.1589,-1.0298;.362,-4.4425,.2994;-.6875,-4.2001,.0707;.4314,-5.5234,.4921;.6084,-3.9276,1.2491; 0.000000 1.374903 0.000000 2.090298 1.118591 0.000000 2.072507 1.116243 1.754687 0.000000 2.448091 1.531140 2.129049 2.131331 0.000000 3.737935 2.555927 2.831350 2.718892 1.402599 0.000000 2.832435 2.548828 3.202251 3.307679 1.396997 2.398510 0.000000 4.880792 3.843331 4.133255 4.063401 2.436746 1.393775 2.779592 0.000000 4.088522 2.750782 2.800929 2.579631 2.156297 1.089919 3.388132 2.150919 0.000000 4.229037 3.839479 4.395979 4.480644 2.431830 2.771613 1.398674 2.399220 3.861481 0.000000 2.447028 2.718270 3.415796 3.590829 2.134208 3.376343 1.085080 3.864531 4.276455 2.167797 0.000000 5.105035 4.374547 4.797627 4.810562 2.843445 2.434689 2.439290 1.404254 3.416369 1.399373 3.424869 0.000000 5.845109 4.708097 4.890346 4.776945 3.418177 2.152781 3.868741 1.089216 2.470487 3.389389 4.953653 2.157894 0.000000 4.852049 4.702467 5.283407 5.404429 3.411887 3.860702 2.154383 3.389277 4.950586 1.089133 2.494313 2.152073 4.293598 0.000000 6.583716 5.886548 6.275291 6.296242 4.355524 3.821382 3.831375 2.536216 4.686344 2.541216 4.707486 1.512211 2.734225 2.742315 0.000000 6.877494 6.376294 6.861579 6.852850 4.869705 4.593729 4.060307 3.434201 5.545679 2.668896 4.755138 2.167837 3.774436 2.426867 1.095419 0.000000 7.113140 6.357858 6.573323 6.841487 4.856703 4.249373 4.399139 2.968543 5.036589 3.169466 5.263422 2.170440 2.996273 3.342435 1.098710 1.767624 0.000000 7.168091 6.378141 6.804374 6.614935 4.870807 4.120811 4.540431 2.768020 4.833967 3.353739 5.473050 2.169767 2.617285 3.643329 1.096847 1.772342 1.763525 0.000000 2.602396 3.402882 3.502148 4.444198 3.789711 5.081002 3.412636 5.867691 5.685328 4.500025 2.619481 5.646447 6.897030 4.708912 6.909811 7.000084 7.191595 7.785358 0.000000 1.578856 2.474738 2.736016 3.467844 3.070838 4.415241 2.933867 5.347655 4.949730 4.208307 2.218663 5.287685 6.373268 4.596007 6.662185 6.835837 7.044421 7.439774 1.023705 0.000000 3.313289 3.605870 3.340001 4.702913 3.782358 4.831057 3.548979 5.529720 5.389045 4.451151 3.106872 5.387544 6.469506 4.749405 6.583065 6.795857 6.660101 7.502690 1.407756 1.967020 0.000000 3.355852 3.300297 3.079346 4.396394 3.071248 3.967188 2.800645 4.523741 4.613683 3.541453 2.648462 4.362571 5.444982 3.929384 5.533858 5.810504 5.579175 6.452058 2.097314 2.332722 1.103388 0.000000 4.346309 4.694064 4.416105 5.796570 4.745856 5.734142 4.325404 6.273979 6.343897 5.016046 3.836187 5.974062 7.191149 5.123955 7.010519 7.127056 6.981794 8.002288 2.046935 2.884676 1.099333 1.776944 0.000000 3.463575 3.604758 3.035465 4.610369 4.073325 5.004299 4.197040 5.861446 5.351245 5.187731 3.887981 5.962361 6.717864 5.636529 7.216962 7.558581 7.243769 8.075997 2.099942 2.391251 1.104813 1.779158 1.774962 0.000000 2.591211 3.189059 3.086895 3.372961 4.676309 5.696275 5.333483 7.013886 5.635103 6.724965 4.939133 7.483893 7.837767 7.370366 8.985499 9.374478 9.401968 9.544548 3.827530 3.144123 4.389255 4.881267 5.300711 3.932675 0.000000 1.576220 2.327781 2.481549 2.641241 3.768845 4.881393 4.358737 6.158942 4.947980 5.755709 3.961203 6.553892 7.033788 6.393393 8.052049 8.406882 8.515893 8.614409 3.201407 2.358883 3.863359 4.222126 4.849614 3.615307 1.020904 0.000000 3.170735 3.682213 3.244574 4.161023 5.016279 6.028343 5.570678 7.278252 6.019284 6.905458 5.145756 7.685130 8.105644 7.497878 9.143371 9.535149 9.413236 9.811004 3.428126 3.069176 3.694480 4.372260 4.459647 3.017397 1.408635 1.943624 0.000000 3.069464 3.817100 3.507623 4.518538 4.960366 6.108223 5.241002 7.246609 6.289103 6.533285 4.660596 7.455026 8.153773 6.990699 8.863638 9.150342 9.121408 9.618518 2.558320 2.455395 2.963111 3.814377 3.609029 2.473780 2.094147 2.241511 1.101148 0.000000 4.220819 4.743871 4.263047 5.128039 6.104574 7.077598 6.667651 8.342061 7.000454 7.998943 6.214713 8.775415 9.140820 8.572956 10.229273 10.624471 10.473731 10.898271 4.328457 4.086658 4.569325 5.334679 5.193761 3.815794 2.052308 2.861996 1.100070 1.783402 0.000000 3.369331 3.475112 2.734406 3.983027 4.702972 5.536436 5.398443 6.770847 5.441374 6.659432 5.159263 7.285924 7.518647 7.336529 8.719363 9.207843 8.892683 9.375365 3.617875 3.273422 3.473195 3.993107 4.270359 2.586898 2.104403 2.431339 1.108019 1.772672 1.775054 0.000000 1.4580575 0.3344372 0.2965754 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -616.806234978609 -616.958680957394 -0.152445978785 -617.253738763983 -0.295057806589 -617.282553750432 -0.028814986448 -617.287042660068 -0.004488909637 -617.287542742877 -0.000500082809 -617.287579104769 -0.000036361892 -617.287579574465 -0.000000469696 -617.287579741909 -0.000000167444 -617.287579750346 -0.000000008437 -617.287579753240 -0.000000002894 -617.287579753336 -0.000000000096 -617.287579753356 -0.000000000020 -617.287579753369 -0.000000000013 -617.287579753 14 6.145703379774e+02 -3.050974314050e+03 1.021989627756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2880839237. IVT= 760723 IEndB= 760723 NGot= 5502926848 MDV= 2654569815 LenX= 2654569815 LenY= 2654408573 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= 75466 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2211.500S 2024-04-22T13:50:01.000 -10.17018 -10.16161 -10.15278 -10.15253 -10.15044 -10.15023 -10.14791 -10.14169 -0.96349 -0.95811 -0.90335 -0.83451 -0.75445 -0.72178 -0.67732 -0.63704 -0.63240 -0.60407 -0.58269 -0.54373 -0.47487 -0.46691 -0.45276 -0.44214 -0.42736 -0.40655 -0.40304 -0.39864 -0.39379 -0.39336 -0.38729 -0.38312 -0.37967 -0.36949 -0.34510 -0.32907 -0.32261 -0.31285 -0.29504 -0.28922 -0.23571 -0.23285 -0.22356 -0.21901 -0.19381 -0.18533 0.00504 0.01034 0.01922 0.02936 0.03505 0.04323 0.04383 0.05082 0.05920 0.06336 0.06630 0.07268 0.07860 0.08147 0.08538 0.08888 0.09849 0.10131 0.10802 0.11239 0.12400 0.12769 0.13410 0.13818 0.14233 0.15333 0.15487 0.15991 0.16843 0.17058 0.17264 0.18349 0.18604 0.18815 0.19414 0.19859 0.20338 0.20822 0.21084 0.21870 0.21908 0.22559 0.23049 0.23434 0.23493 0.23881 0.24325 0.24880 0.25005 0.25590 0.25923 0.25933 0.26234 0.26563 0.27206 0.27522 0.28020 0.28661 0.29451 0.29939 0.30611 0.30958 0.31744 0.32292 0.32673 0.33112 0.33571 0.34370 0.35093 0.35258 0.35802 0.36673 0.37796 0.38795 0.38898 0.41296 0.41687 0.42876 0.43783 0.44783 0.45672 0.46487 0.48332 0.49260 0.49431 0.50515 0.52315 0.53966 0.54391 0.55669 0.55818 0.57488 0.58125 0.58412 0.59107 0.59717 0.60306 0.61988 0.62857 0.63139 0.64773 0.65344 0.65663 0.66506 0.67103 0.67413 0.68204 0.68954 0.69484 0.69979 0.71074 0.72038 0.73241 0.73774 0.73917 0.74348 0.74616 0.75143 0.76196 0.76961 0.78082 0.78874 0.79992 0.80690 0.85923 0.87606 0.89255 0.89435 0.91302 0.93116 0.94487 0.95945 0.97218 0.97896 0.99239 1.00061 1.02025 1.03575 1.04230 1.05000 1.06258 1.08145 1.09104 1.09793 1.11640 1.12108 1.14933 1.15461 1.16241 1.16946 1.18098 1.22065 1.23717 1.28488 1.29597 1.31303 1.32955 1.34923 1.35253 1.37852 1.41649 1.43075 1.45632 1.47476 1.49100 1.49234 1.50851 1.51387 1.52075 1.53280 1.54087 1.55485 1.55580 1.55929 1.57187 1.57267 1.57595 1.60097 1.60734 1.61392 1.61675 1.62467 1.62890 1.64648 1.66407 1.67698 1.68944 1.69784 1.70658 1.71955 1.72014 1.72481 1.73007 1.74414 1.75731 1.75798 1.77099 1.79397 1.80466 1.83974 1.84524 1.87084 1.88163 1.89791 1.90661 1.91653 1.93962 1.95287 1.97009 1.98582 1.99470 2.01373 2.03125 2.03511 2.07688 2.09760 2.09896 2.11248 2.12237 2.16420 2.17575 2.17960 2.19555 2.19899 2.21684 2.23598 2.26755 2.29082 2.31898 2.34025 2.40341 2.40979 2.42211 2.42795 2.43655 2.44439 2.46575 2.47266 2.51157 2.52108 2.52901 2.53314 2.54554 2.55372 2.56278 2.56975 2.57418 2.59942 2.61839 2.63078 2.64483 2.68381 2.68760 2.70929 2.71812 2.72946 2.73277 2.76732 2.77673 2.79504 2.80088 2.80930 2.83403 2.84353 2.86976 2.89902 2.91232 2.92999 2.94937 2.95748 2.96769 2.98120 3.01304 3.02882 3.05415 3.07654 3.11357 3.12881 3.13363 3.14020 3.17091 3.21041 3.22648 3.23969 3.26069 3.26510 3.31241 3.35050 3.35326 3.37415 3.37774 3.43940 3.47290 3.54273 3.60617 3.66979 3.74759 3.77259 3.78364 3.80460 3.81096 3.82308 3.83535 3.83996 3.94842 3.95719 4.01194 4.09396 4.10590 4.13001 4.17340 4.20339 4.32001 4.40756 4.87426 5.07671 5.11993 5.24842 5.29322 5.47955 5.49068 5.74195 5.75042 5.78765 23.61936 23.89369 23.93716 23.93998 23.94142 23.97700 24.00466 24.08840 24.12117 24.20495 49.96622 49.98176 50.09514 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 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.729867 -0.390873 0.107560 0.110771 0.470484 -0.378103 0.063801 -0.257171 0.121118 -0.954961 0.141578 0.653578 0.122148 0.119602 -0.509343 0.140283 0.161609 0.143946 -0.501252 0.425654 -0.336931 0.126932 0.117316 0.106560 -0.503560 0.367365 -0.285089 0.134082 0.113182 0.099582 -1.00000 -0.6843 10.9496 6.3085 12.6554 -95.9882 -121.8983 -94.3991 4.7171 2.6537 -14.1393 8.1070 -17.8031 9.6961 4.7171 2.6537 -14.1393 -0.6767 163.9480 40.1715 -42.3094 44.6712 23.0278 -8.6699 17.7308 63.2829 -0.8672 -902.3903 -4593.0040 -381.2380 1.5760 16.0489 185.8043 -239.2819 27.7590 -91.5602 -949.4928 -206.1801 -803.9531 -56.2638 61.2410 10.4108 GINC-KIMIK2175 EGARCIAP 2024-04-22T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-617.2875798 RMSD=7.878e-09 Dipole=-0.2170631,4.0668747,2.2386968 Quadrupole=6.0273755,-13.2361966,7.208821,3.507036,1.9729248,-10.5122555 PG=C01 [X(C10H17O3)] 0 0.460529 -1.683218 -1.259463 0 1.229718 -0.933282 -0.401383 0 1.272106 -1.346548 0.637203 0 2.301135 -0.902901 -0.713058 0 0.786815 0.524996 -0.254237 0 1.582418 1.459694 0.424468 0 -0.42834 0.964037 -0.785502 0 1.176129 2.785036 0.569405 0 2.539113 1.143202 0.839787 0 -0.838386 2.293006 -0.637199 0 -1.052229 0.239787 -1.298945 0 -0.047197 3.227355 0.040486 0 1.816459 3.491735 1.095661 0 -1.791357 2.609923 -1.05865 0 -0.495613 4.66022 0.221046 0 -1.314175 4.913266 -0.461498 0 -0.853164 4.844102 1.243547 0 0.324916 5.364975 0.039039 0 -1.982756 -2.054795 -0.44414 0 -1.017044 -1.909956 -0.751375 0 -2.037092 -1.701812 0.91756 0 -1.695369 -0.669373 1.104001 0 -3.078738 -1.773446 1.261618 0 -1.433358 -2.369541 1.558072 0 1.235952 -4.103018 -0.751857 0 0.964609 -3.158898 -1.029806 0 0.362021 -4.442502 0.29945 0 -0.687457 -4.200065 0.070657 0 0.431404 -5.523356 0.492052 0 0.608435 -3.927643 1.249137