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=ethanol) 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:.4556,-1.6727,-1.2486;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5725,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3117,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.296,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.9841,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-124924.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 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=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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 -0.0266986238 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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:.4556,-1.6727,-1.2485;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5726,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3118,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.2961,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.984,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; 0.000000 1.377855 0.000000 2.089284 1.117577 0.000000 2.073486 1.115490 1.754841 0.000000 2.449403 1.530639 2.129259 2.132836 0.000000 3.735787 2.554614 2.851667 2.704767 1.402753 0.000000 2.839485 2.549825 3.183709 3.323277 1.397289 2.398681 0.000000 4.879893 3.842345 4.146319 4.055439 2.436849 1.393976 2.779270 0.000000 4.084305 2.749868 2.839656 2.551236 2.156861 1.089738 3.388553 2.150561 0.000000 4.234984 3.840448 4.382138 4.493761 2.432697 2.772519 1.398846 2.399505 3.862197 0.000000 2.461565 2.722345 3.387618 3.616182 2.135829 3.377450 1.085162 3.864314 4.278346 2.166382 0.000000 5.107755 4.374712 4.796695 4.814109 2.844147 2.435424 2.439357 1.404448 3.416558 1.399654 3.424068 0.000000 5.842252 4.706371 4.910266 4.762776 3.417824 2.152357 3.868115 1.088918 2.469301 3.389433 4.953140 2.157831 0.000000 4.859682 4.703596 5.262839 5.422010 3.412558 3.861429 2.154553 3.389498 4.951123 1.088955 2.492138 2.152310 4.293678 0.000000 6.586658 5.886565 6.274096 6.299444 4.356098 3.821855 3.831490 2.536274 4.686081 2.541448 4.706341 1.512069 2.734252 2.742840 0.000000 6.880250 6.377022 6.854028 6.863788 4.870459 4.594604 4.060357 3.434700 5.545996 2.668684 4.753299 2.167802 3.775059 2.426595 1.095220 0.000000 7.122992 6.356173 6.568716 6.835383 4.856354 4.247458 4.399723 2.965430 5.033344 3.170700 5.263617 2.169108 2.991877 3.345622 1.098471 1.767775 0.000000 7.162884 6.377093 6.810569 6.617263 4.870082 4.120687 4.538836 2.768214 4.833281 3.352342 5.470110 2.168976 2.618561 3.641809 1.096593 1.772799 1.763010 0.000000 2.600511 3.380640 3.437500 4.421780 3.795168 5.094627 3.431140 5.893951 5.692760 4.533499 2.631062 5.681690 6.924240 4.747714 6.952914 7.042645 7.245555 7.820933 0.000000 1.577107 2.462621 2.696328 3.454822 3.079459 4.429498 2.949556 5.369086 4.960434 4.232060 2.229283 5.313458 6.395101 4.620836 6.691811 6.862802 7.084775 7.461620 1.023404 0.000000 3.298299 3.557191 3.238177 4.644603 3.775231 4.837850 3.561779 5.558163 5.385852 4.490066 3.108221 5.430657 6.500360 4.797567 6.640063 6.853700 6.729556 7.552373 1.409796 1.967936 0.000000 3.330944 3.239297 2.966007 4.329168 3.053151 3.967342 2.806444 4.550574 4.602776 3.581017 2.639494 4.407353 5.474625 3.979095 5.594059 5.871944 5.650818 6.505116 2.097233 2.328190 1.102884 0.000000 4.333591 4.644521 4.309986 5.738255 4.733937 5.735800 4.333010 6.298832 6.335509 5.052540 3.832404 6.015622 7.219380 5.173165 7.069960 7.189340 7.054124 8.055370 2.048137 2.884602 1.098881 1.776829 0.000000 3.445208 3.551914 2.933943 4.533634 4.068557 5.014501 4.211540 5.894454 5.350491 5.227660 3.891679 6.008754 6.754131 5.684150 7.277871 7.618693 7.319843 8.129126 2.100366 2.394245 1.104095 1.779084 1.774985 0.000000 2.586311 3.198147 3.124334 3.354216 4.688434 5.712147 5.343880 7.030912 5.652640 6.737849 4.947963 7.499924 7.855712 7.381599 9.002737 9.386588 9.433028 9.551976 3.813868 3.136656 4.374499 4.863237 5.287174 3.917637 0.000000 1.568404 2.328858 2.498795 2.624870 3.769473 4.882112 4.360490 6.160176 4.949037 5.758061 3.965737 6.556097 7.034399 6.395845 8.054672 8.406978 8.528417 8.608275 3.183583 2.345204 3.836174 4.188575 4.825030 3.584818 1.021924 0.000000 3.184537 3.686677 3.253469 4.125580 5.043910 6.060702 5.606141 7.319970 6.045592 6.950257 5.178477 7.732658 8.147784 7.544875 9.196872 9.585729 9.481443 9.854270 3.441526 3.091731 3.703415 4.379325 4.468092 3.021805 1.410113 1.948066 0.000000 3.089958 3.815535 3.483690 4.490544 4.983873 6.135015 5.276316 7.284131 6.308076 6.578666 4.695029 7.501053 8.190906 7.040415 8.916360 9.202244 9.186310 9.662016 2.572600 2.481161 2.963838 3.813988 3.608426 2.463302 2.094479 2.248184 1.101162 0.000000 4.230772 4.749212 4.279776 5.091656 6.132466 7.112493 6.702220 8.387125 7.030577 8.044334 6.245064 8.825454 9.187718 8.620358 10.286620 10.677597 10.549322 10.944325 4.342293 4.106533 4.586164 5.349553 5.212164 3.832961 2.053237 2.865918 1.099490 1.782795 0.000000 3.388361 3.478483 2.743005 3.929610 4.743557 5.583013 5.451766 6.831950 5.476579 6.726630 5.207855 7.356437 7.579785 7.407441 8.798427 9.284862 8.986862 9.443920 3.651057 3.314746 3.503268 4.022333 4.297639 2.612733 2.104652 2.430870 1.107177 1.772554 1.774823 0.000000 1.4737487 0.3315705 0.2947286 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 -616.823547621341 -616.981309804890 -0.157762183549 -617.269604382182 -0.288294577292 -617.295800781541 -0.026196399359 -617.299832350637 -0.004031569096 -617.300270096737 -0.000437746100 -617.300303454451 -0.000033357714 -617.300303881557 -0.000000427106 -617.300304023765 -0.000000142208 -617.300304028385 -0.000000004620 -617.300304030674 -0.000000002289 -617.300304030737 -0.000000000063 -617.300304030770 -0.000000000033 -617.300304030803 -0.000000000033 -617.300304031 14 6.145702282150e+02 -3.049900586651e+03 1.021517106181e+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. PT2079.900S 2024-04-22T12:07:39.000 -10.18715 -10.17484 -10.16552 -10.16430 -10.16401 -10.16326 -10.16217 -10.15730 -0.98202 -0.97665 -0.92230 -0.84850 -0.76779 -0.73583 -0.69020 -0.65338 -0.64992 -0.61944 -0.59654 -0.55826 -0.48997 -0.48489 -0.46985 -0.45609 -0.44133 -0.42116 -0.41685 -0.41436 -0.41007 -0.40777 -0.40381 -0.40036 -0.39433 -0.38175 -0.36235 -0.34358 -0.33714 -0.32732 -0.31329 -0.30821 -0.25289 -0.24876 -0.24294 -0.23423 -0.21358 -0.20483 -0.00887 -0.00360 0.00889 0.01813 0.02370 0.02738 0.03217 0.03935 0.04699 0.05153 0.05502 0.06060 0.06596 0.06832 0.07214 0.07716 0.08737 0.08875 0.09510 0.09953 0.11056 0.11511 0.12110 0.12616 0.12788 0.14050 0.14165 0.14716 0.15418 0.15761 0.15977 0.16814 0.17363 0.17521 0.17989 0.18484 0.19049 0.19464 0.19792 0.20466 0.20582 0.21248 0.21711 0.21938 0.22071 0.22618 0.22967 0.23371 0.23554 0.24269 0.24377 0.24453 0.24993 0.25248 0.25774 0.26252 0.26617 0.27135 0.28207 0.28419 0.29088 0.29481 0.30451 0.30616 0.31167 0.31475 0.31928 0.32783 0.33318 0.33779 0.34238 0.35136 0.36367 0.37173 0.37461 0.39193 0.40012 0.41256 0.42313 0.43139 0.44201 0.44700 0.46870 0.47737 0.48109 0.49147 0.50916 0.52228 0.53091 0.54396 0.54705 0.56047 0.56647 0.57002 0.57981 0.58206 0.58842 0.60602 0.61327 0.61682 0.63352 0.63933 0.64376 0.65062 0.65587 0.66061 0.66693 0.67331 0.68046 0.68900 0.69349 0.70481 0.71786 0.72071 0.72564 0.72978 0.73026 0.73705 0.74620 0.75528 0.76630 0.77397 0.78409 0.79383 0.84615 0.86179 0.87753 0.88029 0.89946 0.91704 0.93088 0.94018 0.95691 0.96559 0.97716 0.98767 1.00442 1.01746 1.02736 1.03537 1.04446 1.07028 1.07404 1.08236 1.10103 1.10384 1.13532 1.13728 1.14031 1.15243 1.16234 1.20097 1.21944 1.26608 1.27686 1.29464 1.31197 1.33230 1.33879 1.36719 1.40091 1.41492 1.44150 1.45585 1.47478 1.48095 1.49321 1.49589 1.50837 1.51926 1.52719 1.53596 1.54100 1.54405 1.55748 1.55921 1.56113 1.58601 1.59244 1.60065 1.60455 1.60913 1.61229 1.62926 1.65146 1.66264 1.67888 1.68179 1.69142 1.70235 1.70672 1.70967 1.71448 1.72716 1.74028 1.74431 1.75573 1.77802 1.79204 1.82639 1.83404 1.85550 1.86366 1.88263 1.89111 1.90221 1.92398 1.93883 1.95591 1.97131 1.98057 1.99675 2.01530 2.01985 2.06352 2.08236 2.08514 2.09637 2.10872 2.14847 2.15849 2.16412 2.17788 2.18699 2.20209 2.21946 2.25316 2.27419 2.30320 2.32750 2.39137 2.39516 2.40726 2.41490 2.42333 2.43399 2.45187 2.46027 2.49620 2.50695 2.51546 2.51808 2.52847 2.54320 2.54779 2.55611 2.55966 2.58900 2.60306 2.61978 2.63470 2.66688 2.67429 2.69334 2.70363 2.71735 2.72059 2.75312 2.76282 2.77972 2.78739 2.79251 2.81723 2.82860 2.85307 2.88492 2.89934 2.91760 2.93535 2.94360 2.95204 2.96641 2.98802 3.00833 3.03543 3.05608 3.09340 3.11309 3.11512 3.12116 3.15048 3.19271 3.21301 3.22077 3.24094 3.24522 3.29436 3.32882 3.33210 3.35562 3.36082 3.42190 3.45828 3.52573 3.59145 3.65522 3.73139 3.75709 3.76896 3.79367 3.79855 3.80823 3.81914 3.83143 3.93136 3.93956 3.99747 4.07529 4.08581 4.11296 4.15959 4.18838 4.30518 4.39267 4.85949 5.05623 5.10031 5.22805 5.26886 5.46042 5.47098 5.71967 5.73374 5.76623 23.60610 23.87656 23.92009 23.92601 23.92982 23.96284 23.99162 24.07387 24.10670 24.19010 49.94701 49.96404 50.07531 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 -0.748577 -0.417125 0.113943 0.111359 0.545887 -0.392538 0.044584 -0.277054 0.127280 -0.964848 0.136933 0.637267 0.130680 0.126229 -0.497872 0.143300 0.165407 0.147990 -0.510463 0.419872 -0.338169 0.129029 0.123438 0.113157 -0.521430 0.376026 -0.283923 0.132205 0.120220 0.107195 -1.00000 -0.6346 11.3455 6.8904 13.2891 -95.6299 -119.9346 -94.6392 4.7239 2.9121 -15.2671 7.7713 -16.5334 8.7621 4.7239 2.9121 -15.2671 0.5123 169.1469 42.1656 -41.3356 45.7367 24.5223 -9.1318 18.7778 68.5426 -1.0337 -888.9725 -4562.3534 -379.0888 -0.6373 13.9090 178.9199 -253.8808 26.3224 -94.7460 -950.4615 -203.6637 -811.5069 -59.0549 64.2075 11.5794 GINC-KIMIK2186 EGARCIAP 2024-04-22T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-617.300304 RMSD=6.839e-09 Dipole=-0.2017646,4.2281582,2.4672939 Quadrupole=5.7777847,-12.2921646,6.5143799,3.5121216,2.1650521,-11.3506817 PG=C01 [X(C10H17O3)] 0 0.455577 -1.672658 -1.248549 0 1.197116 -0.930388 -0.355443 0 1.18222 -1.344242 0.682575 0 2.281287 -0.918925 -0.617665 0 0.768018 0.533645 -0.231602 0 1.572552 1.469706 0.434905 0 -0.443787 0.977311 -0.767424 0 1.177663 2.800368 0.563629 0 2.52694 1.150996 0.85335 0 -0.842216 2.311754 -0.635942 0 -1.076144 0.254147 -1.272137 0 -0.04205 3.247425 0.029854 0 1.824929 3.507523 1.080079 0 -1.792208 2.631861 -1.06123 0 -0.476463 4.686682 0.191646 0 -1.296052 4.937522 -0.490161 0 -0.826472 4.887247 1.213363 0 0.350099 5.380396 -0.003473 0 -1.984046 -2.071266 -0.44108 0 -1.023929 -1.914616 -0.758871 0 -2.023836 -1.728688 0.925881 0 -1.680094 -0.697849 1.114467 0 -3.061414 -1.803138 1.280039 0 -1.412647 -2.40118 1.55296 0 1.227339 -4.098495 -0.79171 0 0.953705 -3.14448 -1.035244 0 0.378697 -4.469998 0.271404 0 -0.676529 -4.226628 0.071836 0 0.45653 -5.554684 0.433504 0 0.644699 -3.978369 1.227116