Gaussian 09 12-Apr-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 32 32 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p nosymm b3lyp 6-311+G(d,p) scrf=(pcm,solvent=dichloromethane) empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 208.12599999999998 0 1 AuxInfo=1/0/N:29,1,15,19,8,2,6,9,3,24,25,12,27,26,13,14/E:(3,4)(10,11)(13,14)(15,16)/CRV:2.2,5.3,6.2,7.3,10.3,11.3,13.1,14.1/rA:32C2C2CHHC3HC3CHHCOOCHHHCHHHHC3C3O1O1HCHHH/rB:s1;;s3;s3;s3;s6;s6;s2;s9;s9;s3s9;;;s13;s15;s15;s15;s14;s19;s19;s19;s1;s12s13;s12s14;s25;s24;s8;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20095.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p nosymm b3lyp 6-311+G(d,p) scrf=(pcm,solvent=dichloromethane) empiri 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=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 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 12 12 12 1 1 12 1 12 12 1 1 12 16 16 12 1 1 1 12 1 1 1 1 12 12 16 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 32 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= 448 RedAO= T EigKep= 2.21D-06 NBF= 448 NBsUse= 447 1.00D-06 EigRej= 3.51D-07 NBFU= 447 Grimme-D3 -0.0348148555 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 208.12599999999998 AuxInfo=1/0/N:29,1,15,19,8,2,6,9,3,24,25,12,27,26,13,14/E:(3,4)(10,11)(13,14)(15,16)/CRV:2.2,5.3,6.2,7.3,10.3,11.3,13.1,14.1/rA:32C2C2CHHC3HC3CHHCOOCHHHCHHHHC3C3O1O1HCHHH/rB:s1;;s3;s3;s3;s6;s6;s2;s9;s9;s3s9;;;s13;s15;s15;s15;s14;s19;s19;s19;s1;s12s13;s12s14;s25;s24;s8;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.207455 0.000000 4.024250 3.158801 0.000000 4.102026 3.258846 1.092924 0.000000 5.097633 4.206837 1.095050 1.751177 0.000000 3.722055 3.264152 1.506235 2.165861 2.123719 0.000000 4.236562 3.832545 2.197004 3.098517 2.481793 1.089878 0.000000 3.576303 3.495330 2.550778 2.730144 3.246858 1.337360 2.082793 0.000000 2.667541 1.461882 2.611110 2.706757 3.489891 3.364324 3.930795 4.003753 0.000000 3.179279 2.090391 3.528299 3.711039 4.270646 4.305193 4.710739 5.020244 1.095040 0.000000 3.179251 2.092531 2.841655 2.507584 3.670918 3.804410 4.564341 4.290228 1.097806 1.760641 0.000000 3.681203 2.574536 1.556959 2.154157 2.147007 2.589703 2.957934 3.654625 1.559072 2.161940 2.156428 0.000000 5.454262 4.281129 3.697359 4.081344 3.767960 4.899186 5.069839 6.025004 2.915921 2.549532 3.233025 2.377200 0.000000 5.216906 4.369065 2.850720 3.887917 2.684228 3.200276 2.702491 4.506035 3.722333 3.956209 4.502016 2.362762 3.169337 0.000000 6.805594 5.621043 4.869386 5.122377 4.746894 6.182184 6.360721 7.316459 4.205704 3.763927 4.287565 3.725206 1.444598 4.298804 0.000000 6.953723 5.763565 5.110367 5.130679 5.051974 6.518840 6.861262 7.543699 4.316820 3.926742 4.124513 4.076121 2.089923 5.096004 1.092675 0.000000 7.185420 6.051746 5.698688 6.022750 5.643722 6.910736 7.004097 8.051604 4.721447 4.058638 4.923170 4.400980 2.027386 4.764744 1.089203 1.795441 0.000000 7.484059 6.294982 5.005657 5.324601 4.641460 6.319158 6.412490 7.523210 4.887355 4.603259 4.979840 4.092239 2.090109 4.239177 1.092628 1.784915 1.795734 0.000000 6.048830 5.359568 4.209713 5.277717 4.021093 4.241838 3.461472 5.457561 4.898393 4.969637 5.788331 3.709661 4.183350 1.443390 5.178185 6.113733 5.413379 5.052404 0.000000 6.346703 5.621863 4.885217 5.900352 4.763506 5.075716 4.389661 6.289035 5.077351 4.908117 5.997720 4.066092 3.996657 2.089772 4.870051 5.880878 4.891001 4.817592 1.092880 0.000000 5.745466 5.258114 4.443944 5.526332 4.425155 4.108143 3.194122 5.166520 5.099575 5.240557 6.064908 4.074294 4.946584 2.089637 6.073161 6.965415 6.290705 6.045729 1.092704 1.784461 0.000000 6.975677 6.264212 4.647255 5.704157 4.212357 4.697991 3.868036 5.926808 5.728383 5.865565 6.527394 4.386505 4.755801 2.027190 5.567229 6.513162 5.862056 5.227777 1.089367 1.795553 1.795152 0.000000 1.067293 2.274395 4.894593 4.963004 5.960571 4.345962 4.793278 3.938494 3.734823 4.201444 4.201131 4.690592 6.499309 6.048436 7.858570 8.013951 8.206768 8.535841 6.757070 7.078647 6.312426 7.683775 0.000000 5.022801 3.836454 2.511542 2.815619 2.547269 3.873032 4.203987 4.974979 2.469923 2.648209 2.616465 1.542266 1.343660 2.856719 2.365661 2.667125 3.239864 2.662248 4.175707 4.338115 4.860547 4.658002 6.072795 0.000000 4.020626 3.128964 2.549358 3.465705 2.888406 2.949160 2.749407 4.122996 2.535605 2.718829 3.461131 1.533341 2.713245 1.345910 4.090017 4.763293 4.498767 4.370155 2.363487 2.662251 2.661715 3.239926 4.906133 2.479752 0.000000 3.731580 3.047418 3.549008 4.388090 4.043325 3.662847 3.385473 4.637704 2.820408 2.714939 3.892801 2.447495 3.311046 2.259531 4.673162 5.371659 4.838375 5.108667 2.669482 2.669807 2.662377 3.726077 4.507593 3.422793 1.211158 0.000000 5.848127 4.683310 2.789262 2.801335 2.519482 4.275778 4.714443 5.304733 3.348166 3.671850 3.151276 2.449903 2.257586 3.629722 2.672227 2.672904 3.727772 2.666616 4.972242 5.236610 5.712531 5.246125 6.884604 1.211850 3.529395 4.571402 0.000000 4.004073 4.170411 3.501902 3.803178 4.093125 2.076841 2.345591 1.090740 4.867627 5.818562 5.265658 4.516687 6.874974 4.992489 8.204785 8.507262 8.887504 8.388551 5.711057 6.587625 5.230471 6.150034 4.122255 5.897409 4.699402 5.059322 6.288412 0.000000 3.621456 3.637120 3.176550 2.798218 3.960913 2.551297 3.504238 1.501125 4.201130 5.272305 4.139473 4.247289 6.528933 5.647631 7.738059 7.757616 8.524877 8.036763 6.746758 7.501887 6.540965 7.248588 3.912539 5.419345 5.092303 5.597829 5.592641 2.195064 0.000000 3.730578 3.464427 2.811039 2.104481 3.593437 2.752663 3.827744 2.175715 3.718588 4.799282 3.415512 3.827503 5.939743 5.544613 7.045792 6.950574 7.881384 7.364698 6.790765 7.476921 6.752989 7.289619 4.237131 4.786799 4.947344 5.566532 4.833028 3.111254 1.093322 0.000000 4.653421 4.732249 3.968363 3.535586 4.570432 3.290390 4.152824 2.153808 5.260678 6.341714 5.124987 5.204368 7.465097 6.457652 8.619745 8.608436 9.457699 8.842413 7.527008 8.354821 7.303016 7.924717 4.822698 6.287239 6.043010 6.603695 6.316881 2.531312 1.097866 1.774868 0.000000 3.054696 3.394555 3.888399 3.539405 4.805747 3.222369 4.092334 2.140690 4.280259 5.273884 4.254816 4.666022 6.910535 6.176013 8.169314 8.171097 8.870967 8.588857 7.207082 7.880233 6.909421 7.825969 3.120026 5.930090 5.432853 5.722630 6.244088 2.561599 1.098044 1.766040 1.765856 0.000000 0.6966413 0.3893051 0.3545689 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= 463 463 463 463 463 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -767.512827222963 -767.653030106178 -0.140202883215 -767.923430408690 -0.270400302512 -767.979302901198 -0.055872492508 -767.992483334993 -0.013180433796 -767.993213772162 -0.000730437168 -767.993266725360 -0.000052953198 -767.993270765332 -0.000004039972 -767.993271869330 -0.000001103998 -767.993271964413 -0.000000095083 -767.993271966290 -0.000000001877 -767.993271967105 -0.000000000815 -767.993271967225 -0.000000000120 -767.993271967137 0.000000000088 -767.993271967162 -0.000000000025 -767.993271967 15 7.647115299725e+02 -4.107224664940e+03 1.417848497760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 670998 IEndB= 670998 NGot= 2952790016 MDV= 2952351419 LenX= 2952351419 LenY= 2952135659 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT2204.100S 2023-04-12T19:14:14.000 -10.32219 -10.23407 -10.23319 -10.23119 -10.21414 -10.18720 -10.18267 -10.17454 -10.17149 -10.16761 -10.16506 -1.13353 -1.12444 -1.04435 -1.04056 -0.86000 -0.79969 -0.77900 -0.74733 -0.73858 -0.71830 -0.68263 -0.64846 -0.60216 -0.57308 -0.55815 -0.53960 -0.52507 -0.51654 -0.51021 -0.49771 -0.48911 -0.48626 -0.47660 -0.46605 -0.45636 -0.44101 -0.42504 -0.41347 -0.41261 -0.41224 -0.40258 -0.38862 -0.38500 -0.37807 -0.37276 -0.36660 -0.33942 -0.33017 -0.32575 -0.31623 -0.29512 -0.28626 -0.27749 -0.24849 -0.03143 -0.01695 -0.00279 0.00394 0.00981 0.01106 0.01892 0.02430 0.02544 0.03270 0.03684 0.03718 0.03896 0.04896 0.05223 0.05317 0.05985 0.06449 0.07199 0.07831 0.08315 0.08932 0.09071 0.09309 0.09427 0.10078 0.10264 0.11165 0.11346 0.12141 0.12785 0.13222 0.13500 0.13768 0.14386 0.14814 0.15217 0.15348 0.15832 0.16265 0.16900 0.17180 0.17732 0.18109 0.18131 0.18430 0.18555 0.18844 0.19136 0.19714 0.19873 0.20411 0.20660 0.21199 0.21793 0.22209 0.22719 0.22976 0.23542 0.23850 0.24161 0.24474 0.24814 0.25268 0.25553 0.26188 0.26728 0.27141 0.27335 0.28328 0.28677 0.29498 0.30016 0.30148 0.30488 0.31184 0.31708 0.32294 0.33309 0.33430 0.33940 0.34464 0.34850 0.35327 0.35531 0.36128 0.36796 0.37549 0.38829 0.39281 0.40708 0.41481 0.42426 0.42723 0.44813 0.45083 0.45896 0.46776 0.47642 0.48423 0.49416 0.49610 0.50146 0.50473 0.51628 0.52942 0.53710 0.54686 0.55020 0.55966 0.57892 0.58161 0.58435 0.59323 0.60009 0.60524 0.62094 0.62466 0.63274 0.63853 0.64538 0.64827 0.65427 0.66099 0.66419 0.67691 0.68224 0.68683 0.69031 0.69707 0.70240 0.70983 0.71552 0.71943 0.72957 0.73647 0.74998 0.75697 0.75912 0.77058 0.77087 0.78369 0.78913 0.79943 0.81050 0.82779 0.83287 0.85951 0.86595 0.89458 0.90976 0.91318 0.93917 0.94623 0.95125 0.98176 1.00050 1.00779 1.02131 1.02846 1.04822 1.06401 1.06670 1.08548 1.09969 1.12003 1.12773 1.13400 1.15722 1.16361 1.17423 1.19213 1.20198 1.21356 1.21839 1.22725 1.25148 1.25695 1.26461 1.28062 1.28880 1.29390 1.30940 1.31718 1.33106 1.34405 1.37289 1.38570 1.39158 1.40183 1.41551 1.42477 1.43461 1.44188 1.45664 1.46839 1.47065 1.48042 1.49828 1.50727 1.51942 1.53394 1.54271 1.54615 1.55573 1.56157 1.56814 1.58395 1.58593 1.60256 1.61102 1.62544 1.63324 1.63966 1.65380 1.65668 1.66876 1.68245 1.69455 1.70358 1.71171 1.72049 1.72614 1.74805 1.75752 1.75918 1.77160 1.77833 1.79217 1.79967 1.80890 1.81489 1.83650 1.85337 1.86692 1.88845 1.89859 1.90770 1.92707 1.95002 1.95968 1.98045 1.99647 2.01202 2.01754 2.02391 2.04284 2.04656 2.07116 2.08807 2.09334 2.11221 2.12574 2.12793 2.14952 2.16473 2.17886 2.21130 2.21595 2.25794 2.26367 2.28602 2.31517 2.33198 2.34589 2.39637 2.42460 2.43332 2.45759 2.46410 2.47869 2.48597 2.49593 2.50088 2.51154 2.51794 2.53021 2.54009 2.56426 2.56876 2.57841 2.58732 2.59718 2.61431 2.62958 2.63592 2.64090 2.65204 2.66086 2.67775 2.68735 2.70577 2.72789 2.74531 2.77216 2.77667 2.78819 2.79746 2.81438 2.82601 2.84173 2.86429 2.86905 2.88962 2.89607 2.90214 2.92550 2.92941 2.95397 2.97066 2.99000 3.01429 3.01844 3.03590 3.04186 3.04893 3.05683 3.07183 3.08548 3.10429 3.14460 3.16210 3.18522 3.19682 3.21756 3.22586 3.22694 3.26278 3.28872 3.35497 3.36203 3.38364 3.40428 3.48343 3.56202 3.57602 3.59876 3.60543 3.63920 3.76786 3.77670 3.78195 3.79760 3.80488 3.82941 3.85081 3.85480 3.88114 3.98869 4.02267 4.04565 4.05762 4.07979 4.13744 4.14851 4.21968 4.25872 4.30803 4.43912 5.02589 5.06676 5.10319 5.12703 5.22711 5.24463 5.39791 5.41843 5.62138 5.62925 5.85111 5.86810 23.58334 23.72984 23.78745 23.81492 23.86909 23.90377 23.91589 23.92436 23.94326 23.97214 24.27346 25.11749 49.90214 49.92727 50.00778 50.03773 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 C C C H H C H C C H H C O O C H H H C H H H H C C O O H C H H H -0.753235 0.574373 0.113096 0.148748 0.194212 -0.199091 0.139609 -0.084383 -0.408664 0.209568 0.199071 0.196587 -0.016925 0.014985 -0.153010 0.175677 0.173917 0.172579 -0.174954 0.174829 0.175251 0.172941 0.174909 0.050936 -0.741536 -0.199011 -0.246420 0.136536 -0.669139 0.130806 0.151905 0.165833 0.00000 -1.7249 0.7422 0.4212 1.9245 -76.2301 -105.3648 -90.2820 -0.2020 -0.1489 10.3207 14.3955 -14.7392 0.3437 -0.2020 -0.1489 10.3207 -59.0141 -2.7572 38.0292 -3.5673 -17.1526 -3.5293 -26.0407 6.4516 7.8087 -19.4269 -2411.0597 -958.0358 -1109.2051 -1.0639 87.6562 9.9328 -20.2158 -37.7090 38.1807 -584.5963 -624.9489 -383.0387 -10.0564 -2.6613 25.7341 GINC-KIMIK6002 EGARCIA 2023-04-12T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-767.993272 RMSD=4.633e-09 Dipole=-0.6786155,0.2920221,0.1657252 Quadrupole=10.7027122,-10.958217,0.2555048,-0.1501459,-0.110736,7.6732061 PG=C01 [X(C12H16O4)] 0 2.470698 -2.498024 -0.159236 0 1.469585 -1.924544 -0.515383 0 0.839284 1.169855 -0.441622 0 1.216079 1.181795 -1.467471 0 0.293219 2.108896 -0.30324 0 1.956963 1.116229 0.566674 0 1.644909 1.26647 1.600059 0 3.26255 0.955671 0.325434 0 0.246104 -1.305727 -1.022591 0 -0.57564 -2.024291 -0.935905 0 0.37253 -1.095395 -2.092617 0 -0.207143 0.021355 -0.341323 0 -2.505051 -0.362161 -0.814202 0 -1.030616 0.897109 1.692784 0 -3.748942 -0.077862 -1.491529 0 -3.613505 -0.150906 -2.573315 0 -4.450174 -0.832881 -1.138566 0 -4.097209 0.925236 -1.233961 0 -1.452407 0.785049 3.068615 0 -2.288038 0.085578 3.151363 0 -0.623668 0.43746 3.690207 0 -1.759036 1.788532 3.361397 0 3.360075 -2.979019 0.182474 0 -1.479688 0.459781 -1.094315 0 -0.602673 -0.241477 1.116624 0 -0.549106 -1.310501 1.683388 0 -1.548854 1.392022 -1.865498 0 3.935195 0.978204 1.183778 0 3.933051 0.708009 -0.994592 0 3.240261 0.742505 -1.839699 0 4.729922 1.44146 -1.174472 0 4.402672 -0.284541 -0.99538