Gaussian 09 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 96.0856 0 1 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.561,.2883,0;-1.1678,.2831,.0007;-.4545,1.4978,.0003;-1.1677,2.7126,-.0008;-2.5609,2.7075,-.0015;-3.2613,1.4979,-.0011;-3.1015,-.6543,.0004;-.621,-.655,.0015;-.6208,3.6507,-.0012;-3.1014,3.6502,-.0024;-4.348,1.498,-.0016;.9756,1.4978,.001;2.1863,1.4978,.0015;3.2543,1.4978,.0014; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2758047.1.iqtc04.q/Gau-19223.inp" -scrdir="/scratch/2758047.1.iqtc04.q/" mem=3GB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 1 12 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 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= 398 RedAO= T EigKep= 1.40D-06 NBF= 398 NBsUse= 395 1.00D-06 EigRej= 8.46D-07 NBFU= 395 (5D, 7F) 7 8 9 10 11 14 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 2 3 4 5 6 12 13 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 14 14 14 1.00e+00 60 F Grimme-D3 -0.0070951030 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.561,.2883,0;-1.1678,.2831,.0007;-.4545,1.4978,.0003;-1.1677,2.7126,-.0008;-2.5609,2.7075,-.0015;-3.2613,1.4979,-.0011;-3.1015,-.6543,.0004;-.621,-.655,.0016;-.6208,3.6507,-.0012;-3.1013,3.6502,-.0024;-4.348,1.498,-.0016;.9756,1.4978,.001;2.1863,1.4978,.0015;3.2543,1.4978,.0015; 0.000000 1.393249 0.000000 2.429063 1.408661 0.000000 2.796163 2.429510 1.408678 0.000000 2.419173 2.796164 2.429066 1.393236 0.000000 1.397694 2.420466 2.806813 2.420466 1.397708 0.000000 1.086615 2.148969 3.411518 3.882777 3.405020 2.158193 0.000000 2.157237 1.085832 2.159241 3.411697 3.881982 3.406830 2.480540 0.000000 3.881980 3.411687 2.159244 1.085832 2.157237 3.406840 4.968591 4.305645 0.000000 3.405010 3.882778 3.411530 2.148969 1.086614 2.158194 4.304527 4.968592 2.480564 0.000000 2.157894 3.404352 3.893489 3.404342 2.157895 1.086676 2.487206 4.304182 4.304182 2.487184 0.000000 3.737720 2.463653 1.430101 2.463645 3.737705 4.236915 4.610259 2.680207 2.680166 4.610251 5.323591 0.000000 4.898924 3.567217 2.640754 3.567193 4.898896 5.447568 5.708943 3.537641 3.537570 5.708916 6.534244 1.210653 0.000000 5.939772 4.585888 3.708804 4.585842 5.939726 6.515617 6.710292 4.433081 4.432968 6.710235 7.602294 2.278703 1.068050 0.000000 5.6651554 1.5249446 1.2015199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 451 451 451 451 451 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -308.321422191007 -308.420907581362 -0.099485390355 -308.526166059036 -0.105258477674 -308.529598443097 -0.003432384061 -308.530836769663 -0.001238326565 -308.530916797291 -0.000080027629 -308.530924245924 -0.000007448633 -308.530924736677 -0.000000490753 -308.530924906763 -0.000000170086 -308.530924908334 -0.000000001570 -308.530924908876 -0.000000000543 -308.530924908865 0.000000000011 -308.530924909 12 3.066883817449e+02 -1.311640331409e+03 3.981777846958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 636914 IEndB= 636914 NGot= 402653184 MDV= 402237667 LenX= 402237667 LenY= 402032911 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. PT1981.200S Tue Mar 14 15:30:50 2023 -10.18415 -10.18397 -10.17510 -0.86901 -0.78887 -0.75535 -0.73262 -0.63024 -0.61411 -0.55307 -0.51838 -0.48173 -0.46491 -0.44024 -0.42957 -0.38994 -0.36541 -0.35651 -0.31962 -0.28774 -0.26632 -0.24399 -0.04577 -0.02258 0.00627 0.02543 0.02685 0.03381 0.04534 0.05720 0.06050 0.06086 0.06872 0.09946 0.11509 0.13043 0.13072 0.13129 0.13241 0.13689 0.14271 0.14822 0.16775 0.18401 0.18429 0.18928 0.18984 0.19814 0.20938 0.21208 0.21818 0.21849 0.22414 0.23238 0.23599 0.23641 0.24921 0.25377 0.25867 0.26831 0.27371 0.27711 0.27729 0.28220 0.29361 0.30223 0.30426 0.31446 0.31729 0.32688 0.33713 0.34449 0.35231 0.35628 0.35645 0.35769 0.36078 0.36580 0.37148 0.37513 0.38069 0.39416 0.39905 0.40845 0.42661 0.43346 0.44033 0.44323 0.44540 0.45882 0.46612 0.48608 0.48812 0.49063 0.49271 0.49747 0.51045 0.52300 0.52803 0.53150 0.54178 0.55391 0.56209 0.58198 0.58432 0.58930 0.59425 0.60818 0.61674 0.62076 0.63589 0.63987 0.64037 0.64888 0.66467 0.66617 0.67318 0.67967 0.68322 0.68846 0.70282 0.70825 0.71327 0.72767 0.72927 0.73426 0.74672 0.74779 0.75001 0.76212 0.76469 0.76821 0.77085 0.78301 0.78429 0.79792 0.80763 0.82302 0.86848 0.86971 0.88118 0.88687 0.89959 0.91880 0.92770 0.92868 0.93040 0.94754 0.95020 0.95683 0.97131 0.98538 0.99132 1.03097 1.06011 1.07636 1.07739 1.10314 1.11441 1.12985 1.17681 1.18938 1.19752 1.22204 1.23803 1.23955 1.25487 1.26406 1.28237 1.30148 1.30350 1.34336 1.37717 1.41863 1.42070 1.43653 1.44572 1.45017 1.45662 1.46407 1.49423 1.50017 1.50105 1.52870 1.55134 1.58733 1.59983 1.60643 1.61796 1.66581 1.71677 1.71729 1.72671 1.73888 1.74422 1.75039 1.76381 1.78928 1.79628 1.83316 1.83363 1.83438 1.84823 1.89212 1.90424 1.90982 1.94475 1.96787 1.96888 2.00795 2.03265 2.05128 2.07033 2.10342 2.12869 2.14986 2.15514 2.20889 2.24103 2.26589 2.31132 2.35513 2.36609 2.37055 2.37264 2.45613 2.45660 2.48297 2.51853 2.54224 2.55361 2.56808 2.57217 2.63112 2.69517 2.70593 2.72627 2.72984 2.73226 2.74973 2.79982 2.84744 2.84793 2.85220 2.86827 2.87760 2.88732 2.92723 2.93339 2.93616 2.96993 2.99321 3.00767 3.01154 3.01476 3.03695 3.05767 3.05932 3.05942 3.07829 3.08348 3.09301 3.09564 3.13054 3.13937 3.15178 3.16841 3.18068 3.19404 3.20084 3.22550 3.24690 3.25456 3.25904 3.27697 3.27751 3.31098 3.34418 3.34448 3.34949 3.37417 3.39773 3.40405 3.40686 3.41223 3.42064 3.45598 3.47524 3.48701 3.48840 3.51040 3.52500 3.52574 3.55676 3.56028 3.56036 3.63174 3.65392 3.65648 3.69453 3.70346 3.71744 3.75620 3.76534 3.79289 3.80362 3.80672 3.81865 3.84653 3.86563 3.89566 3.91655 3.93605 3.96568 3.98117 3.99159 4.01199 4.01845 4.03584 4.06447 4.10942 4.11373 4.14856 4.19096 4.20442 4.22258 4.22284 4.24201 4.26244 4.26483 4.27017 4.28256 4.32245 4.32699 4.33785 4.35034 4.38826 4.39001 4.46980 4.47288 4.49480 4.52185 4.59472 4.66175 4.70193 4.71121 4.71375 4.75171 4.75306 4.78116 4.81093 4.82432 4.82526 4.85618 4.89263 5.00080 5.00148 5.04455 5.08000 5.09553 5.19597 5.22209 5.22849 5.29030 5.34241 5.35889 5.39214 5.44909 5.46801 5.46815 5.48163 5.57436 5.65833 5.66820 5.75472 5.76776 5.89608 6.00968 6.07408 6.16883 6.30353 6.69860 23.00226 23.12517 23.21456 23.23297 23.33173 23.63325 24.17658 24.28413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C C H -0.158371 -0.219724 0.306702 -0.219693 -0.158374 -0.097656 0.120680 0.093597 0.093597 0.120679 0.124737 -0.350821 0.116515 0.228134 0.00000 -0.9261 0.0001 -0.0011 0.9261 -36.4171 -42.3814 -51.2461 -1.3871 0.0042 -0.0074 6.9311 0.9668 -7.8979 -1.3871 0.0042 -0.0074 136.4578 -190.4444 0.0035 33.8521 -54.5475 -0.0101 52.4063 -76.7596 -0.0222 0.0171 -1056.4330 -852.9373 -61.4686 204.4003 -0.1092 158.3509 -0.0063 -0.2511 0.0977 -326.2520 -249.3377 -183.9389 -0.0192 -0.0242 78.5007 GINC-G4NODEN9 G1JESUS 14-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-308.5309249 RMSD=2.900e-09 Dipole=-0.3643545,0.0000283,-0.0004239 Quadrupole=5.1531064,0.7188129,-5.8719193,-1.0312692,0.0031311,-0.0054925 PG=C01 [X(C8H6)] 0 -2.561014 0.288326 0.000016 0 -1.167775 0.283105 0.000679 0 -0.454487 1.497826 0.000255 0 -1.167691 2.712615 -0.00085 0 -2.560917 2.707499 -0.001529 0 -3.2613 1.497932 -0.001086 0 -3.101495 -0.654336 0.000381 0 -0.620955 -0.654988 0.001553 0 -0.620781 3.650656 -0.001195 0 -3.101345 3.65019 -0.002405 0 -4.347976 1.497983 -0.001603 0 0.975614 1.497795 0.000968 0 2.186267 1.49778 0.001482 0 3.254317 1.497795 0.001454