Gaussian 09 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 325.8198 0 1 AuxInfo=1/0/N:1,2,3,4;5;6/E:(2,3,4);;/CRV:1.3,2.1,3-1,4-1;;/rA:6nC5O3OOCs3Cs3/rB:s1;s1;s1;s1s2s4;s1s2s3;/rC:-5.5331,1.016,.0222;-5.8752,1.6773,1.1218;-5.6775,-.2681,-.0145;-5.0623,1.6699,-.9887;-5.1695,4.3068,.076;-6.7897,-.6812,2.574;/R:/0/N:1,5,6,4,3,2/E:(2,3)(4,5)/CRV:1.5,2.3,3.3,6.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2758041.1.iqtc04.q/Gau-16192.inp" -scrdir="/scratch/2758041.1.iqtc04.q/" mem=3GB nprocshared=6 #p b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) 5D 7F nosymm empi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=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 Card Required 1 2 3 4 5 6 12 16 16 16 133 133 12.0000000 15.9949146 15.9949146 15.9949146 132.9054290 132.9054290 0 0 0 0 0 0 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. (5D, 7F) 1 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 2 3 4 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 5 6 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 4.0000000000e-02 1.0000000000e+00 P 1 1.00 1.4000000000e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 6 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 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 6 6 6 1.00e+00 60 F Grimme-D3 -0.0057676819 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 0 325.8198 AuxInfo=1/0/N:1,2,3,4;5;6/E:(2,3,4);;/CRV:1.3,2.1,3-1,4-1;;/rA:6nC5O3OOCs3Cs3/rB:s1;s1;s1;s1s2s4;s1s2s3;/rC:-5.5331,1.016,.0222;-5.8752,1.6773,1.1218;-5.6775,-.2681,-.0145;-5.0623,1.6699,-.9887;-5.1695,4.3068,.076;-6.7897,-.6812,2.574;/R:/0/N:1,5,6,4,3,2/E:(2,3)(4,5)/CRV:1.5,2.3,3.3,6.3 0.000000 1.327920 0.000000 1.292775 2.261608 0.000000 1.292721 2.261641 2.254663 0.000000 3.311250 2.916562 4.603954 2.845736 0.000000 3.312285 2.916786 2.847431 4.604815 5.809113 0.000000 3.1138314 0.2213493 0.2066624 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 271 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -304.081856530008 -303.061851042717 1.020005487291 -304.325044092732 -1.263193050015 -304.359427293848 -0.034383201117 -304.391137120797 -0.031709826949 -304.393304531229 -0.002167410432 -304.393771972361 -0.000467441131 -304.393780470880 -0.000008498519 -304.393781041096 -0.000000570216 -304.393781054980 -0.000000013884 -304.393781055127 -0.000000000148 -304.393781055154 -0.000000000027 -304.393781055153 0.000000000001 -304.393781055 13 2.740860930437e+02 -1.101998230791e+03 3.260460264958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=394794140. IVT= 242137 IEndB= 242137 NGot= 402653184 MDV= 17920733 LenX= 17920733 LenY= 17846851 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. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT200.700S Tue Mar 14 15:23:19 2023 -1.00638 -0.96550 -0.85033 -0.84560 -0.48650 -0.48619 -0.48535 -0.48503 -0.48056 -0.47925 -0.41219 -0.35223 -0.34651 -0.34051 -0.20672 -0.19767 -0.19183 -0.18576 -0.14933 -0.02138 -0.01403 0.00953 0.00994 0.01519 0.01705 0.01813 0.02754 0.03172 0.03191 0.03671 0.03788 0.04173 0.04249 0.04261 0.04407 0.06134 0.06303 0.06345 0.08123 0.08189 0.08325 0.08393 0.08411 0.08556 0.08755 0.08878 0.09230 0.09272 0.09348 0.09895 0.10935 0.11668 0.12517 0.12996 0.13897 0.14146 0.16220 0.16900 0.17550 0.17779 0.18826 0.19243 0.19699 0.20693 0.21690 0.27298 0.27652 0.29565 0.30539 0.30580 0.33917 0.35251 0.35672 0.36152 0.36563 0.37586 0.38064 0.38447 0.38589 0.40125 0.41929 0.42145 0.42887 0.43885 0.45803 0.47591 0.48380 0.48622 0.50180 0.51073 0.51435 0.51862 0.51887 0.52568 0.54170 0.54497 0.54542 0.56411 0.57367 0.59788 0.62263 0.62511 0.62645 0.64932 0.65709 0.66842 0.68442 0.70577 0.72509 0.73214 0.75817 0.82032 0.86559 0.88271 0.89532 0.90149 0.92334 0.94289 0.94712 0.96801 0.98650 0.99246 1.01268 1.03168 1.03199 1.03457 1.04646 1.06490 1.06887 1.07568 1.07726 1.08425 1.13398 1.16375 1.18488 1.21716 1.22347 1.23572 1.24334 1.25633 1.29212 1.30894 1.37468 1.54042 1.54635 1.70973 1.83247 1.85869 1.86810 1.90590 1.91983 1.96844 1.96850 2.05513 2.19881 2.21204 2.24551 2.33408 2.36544 2.37694 2.38832 2.43464 2.64020 2.64539 2.87816 2.92199 2.93613 3.02613 3.11266 3.14383 3.16864 3.33180 3.33366 3.34646 3.41649 3.43364 3.47294 3.49462 3.52890 3.53381 3.58313 3.58608 3.59175 3.93182 4.13194 4.63203 4.81124 4.82215 5.22757 5.25060 5.26007 5.26209 5.27839 5.29903 5.31862 5.47532 5.47658 5.55850 5.56794 5.65831 5.84122 5.85606 5.92889 6.20077 6.21856 6.33639 6.34258 6.46483 6.52458 6.63613 6.64302 6.65165 6.65594 6.68719 6.70336 6.87462 6.89914 6.92566 7.22847 7.23363 7.30674 7.32841 7.36995 7.46055 19.78538 19.79356 23.61880 44.02960 44.15974 44.18172 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs Cs 0.836164 -0.991302 -0.844329 -0.844526 0.921929 0.922063 0.00000 -3.2528 5.7955 9.4779 11.5758 -19.2974 -9.1909 -46.2412 -24.1587 -60.1953 -6.5191 5.6124 15.7189 -21.3314 -24.1587 -60.1953 -6.5191 659.5498 -23.0164 -88.1627 87.9379 -2.4693 342.4531 244.4708 -118.6648 -43.5860 49.0637 -9110.0670 -1279.0649 -755.3797 1150.1442 -1588.0285 88.7656 76.0224 617.4937 35.7248 -1119.9399 -1451.1752 -555.8733 -326.9160 312.7009 626.2655 GINC-G2NODEN9 G1JESUS 14-Mar-2023 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-304.3937811 RMSD=4.464e-09 Dipole=-1.2797604,2.2801087,3.7289033 Quadrupole=4.1726979,11.686643,-15.8593409,-17.9613671,-44.7537153,-4.8468245 PG=C01 [X(C1Cs2O3)] 0 -5.533055 1.016042 0.022242 0 -5.875233 1.677286 1.121807 0 -5.677515 -0.268111 -0.014506 0 -5.062329 1.669939 -0.98868 0 -5.169536 4.306839 0.07597 0 -6.789742 -0.681224 2.573959