Gaussian 09 GINC-G4NODEN6 G1JESUS Title Card Required ES64L-G09RevD.01 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 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:-5.5357,1.021,.0317;-5.8764,1.6817,1.1327;-5.6801,-.2532,.0047;-5.0743,1.6805,-.9672;-5.181,4.2213,.0796;-6.7599,-.6305,2.5093;/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/2758018.1.iqtc04.q/Gau-14149.inp" -scrdir="/scratch/2758018.1.iqtc04.q/" mem=12GB nprocshared=8 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=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 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 2 2 3 4 2 3 4 5 6 5 6 6 5 1.3284 1.2827 1.2828 3.2203 3.2194 2.8359 2.8323 2.7534 2.7501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 3 5 2 2 1 1 1 1 5 6 3 4 4 6 4 3 118.8573 118.8123 122.3304 122.6996 47.4271 47.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 A11 A12 3 4 5 3 4 5 1 1 2 1 1 2 5 6 6 5 6 6 2 2 1 2 2 1 -1 -1 -1 -2 -2 -2 180.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1126 188.6927 180.2971 178.5327 181.7362 D1 D2 D3 D4 D5 D6 D7 2 2 2 2 1 1 4 1 1 1 1 2 2 5 3 3 4 5 5 6 6 4 6 5 6 3 4 3 179.9707 1.4955 -0.2804 -1.8098 0.1797 -0.8891 0.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 38 100 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. Berny optimization. local minimum Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00661 0.01051 0.01427 0.02133 0.03273 0.03683 0.06359 0.12119 0.16255 0.52991 0.70456 0.83213 -3.99104770e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 2.50941 2.44299 2.44289 6.25736 6.25931 5.51150 5.51193 5.38086 5.37766 2.08217 2.08229 2.11872 2.13934 0.80632 0.80604 3.15228 3.15186 3.32191 3.14870 3.12158 3.16893 -3.14137 0.02092 -0.00758 -0.02845 0.00433 -0.01219 0.00654 0.00001 0.00011 0.00011 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 0.00006 -0.00026 -0.00011 0.00053 0.00067 -0.00054 -0.00078 0.00014 0.00009 -0.00023 0.00063 0.00006 0.00004 0.00045 0.00040 -0.00070 0.00020 0.00049 -0.00032 -0.00002 -0.00053 -0.00018 0.00032 0.00012 0.00031 -0.00035 -0.00011 0.00010 0.00011 0.00019 0.00025 0.00036 0.00037 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00012 -0.00003 -0.00004 0.00003 0.00007 -0.00006 0.00000 -0.00019 0.00018 -0.00001 0.00019 0.00002 -0.00019 0.00000 -0.00012 0.00010 -0.00002 0.00016 0.00017 -0.00007 0.00015 0.00089 0.00104 -0.00053 -0.00076 0.00010 0.00010 -0.00021 0.00075 0.00003 0.00000 0.00048 0.00046 -0.00076 0.00019 0.00030 -0.00015 -0.00004 -0.00034 -0.00016 0.00013 0.00012 0.00019 -0.00025 2.50938 2.44315 2.44306 6.25728 6.25946 5.51239 5.51296 5.38034 5.37690 2.08227 2.08240 2.11851 2.14008 0.80635 0.80604 3.15277 3.15232 3.32115 3.14889 3.12188 3.16878 -3.14141 0.02057 -0.00774 -0.02832 0.00444 -0.01200 0.00629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000032 0.001677 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.587489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 2 2 3 4 2 3 4 5 6 5 6 6 5 1.3279 1.2928 1.2927 3.3113 3.3123 2.9166 2.9168 2.8474 2.8457 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 3 5 2 2 1 1 1 1 5 6 3 4 4 6 4 3 119.2996 119.3066 121.3938 122.5749 46.1987 46.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 A10 A11 3 4 5 3 4 1 1 2 1 1 5 6 6 5 6 2 2 1 2 2 -1 -1 -1 -2 -2 180.6126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5881 190.3315 180.4071 178.8532 D1 D2 D3 D4 D5 D6 2 2 2 2 1 1 1 1 1 1 2 2 3 3 4 5 5 6 4 6 5 6 3 4 -179.9872 1.1985 -0.4341 -1.6301 0.2479 -0.6984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 6-31G* 5 6 SDD 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 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 6 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 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 -0.0052151660 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:-5.5357,1.021,.0317;-5.8763,1.6817,1.1327;-5.6801,-.2532,.0047;-5.0743,1.6805,-.9672;-5.181,4.2213,.0796;-6.7599,-.6305,2.5093;/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 1.328423 0.000000 1.282660 2.248254 0.000000 1.282832 2.247880 2.247407 0.000000 3.220284 2.835914 4.502924 2.750127 0.000000 3.219448 2.832307 2.753450 4.502047 5.651271 0.000000 3.2937139 0.2336787 0.2182035 -1.00441 -0.91979 -0.80504 -0.79319 -0.48407 -0.48379 -0.48128 -0.48126 -0.47124 -0.47118 -0.36340 -0.30098 -0.29678 -0.29350 -0.15254 -0.14386 -0.13564 -0.13283 -0.09294 -0.02270 -0.01649 0.01291 0.01499 0.01915 0.02052 0.03772 0.04286 0.05476 0.06022 0.21472 0.31255 0.31460 0.32475 0.32560 0.36107 0.38533 0.42018 0.53803 0.55393 0.59121 0.61004 0.67326 0.72614 0.76745 0.78038 1.04863 1.04993 1.06340 1.07237 1.08562 1.19353 1.20677 1.20715 1.26459 1.54239 1.55351 1.60061 1.84591 1.84971 1.88679 1.90183 1.95588 1.96261 1.96858 1.97250 2.09103 2.09236 2.14040 2.29304 2.36752 2.74151 2.79280 2.88513 2.94489 3.04573 3.20594 3.22455 19.69353 19.71342 20.24974 20.25683 20.28925 20.31242 20.52970 20.60877 -3.3793 5.9914 9.7653 11.9448 -16.6849 -5.2083 -43.8714 -24.7665 -62.5948 -6.7775 5.2366 16.7132 -21.9498 -24.7665 -62.5948 -6.7775 627.0864 -2.2803 -83.4644 67.0850 -1.1452 361.6621 229.1116 -119.7666 -42.2100 51.4315 -8798.2375 -1128.3280 -727.6782 1156.2253 -1744.6399 -8.7695 68.3698 576.2636 22.3268 -1005.1666 -1349.3634 -544.8251 -348.5219 300.5729 638.8007 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 1.327921 0.000000 1.292775 2.261608 0.000000 1.292721 2.261642 2.254664 0.000000 3.311251 2.916562 4.603955 2.845736 0.000000 3.312285 2.916786 2.847431 4.604815 5.809113 0.000000 3.1138314 0.2213493 0.2066623 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= 94 94 94 94 94 MxSgAt= 6 MxSgA2= 6. 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. 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= 94 94 94 94 94 MxSgAt= 6 MxSgA2= 6. 1 -1.32952618e+00 2.35719936e+00 3.84198264e+00 1 2 3 4 5 6 6 8 8 8 55 55 -0.002158413 0.004381796 0.006851714 -0.000758475 0.001622160 0.002712639 0.001147761 -0.009909590 -0.005630125 0.004140782 -0.000212595 -0.010702916 0.000604485 0.007535739 0.000692653 -0.002976141 -0.003417510 0.006076035 0.010702916 0.005052045 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -304.202701729703 -304.202703421819 -0.000001692116 -304.202703322841 0.000000098978 -304.202703477152 -0.000000154310 -304.202703477631 -0.000000000479 -304.202703477673 -0.000000000042 -304.202703477684 -0.000000000011 -304.202703478 7 2.734769992232e+02 -1.102709065314e+03 3.275570559452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=13223883. IVT= 46386 IEndB= 46386 NGot= 1610612736 MDV= 1602179791 LenX= 1602179791 LenY= 1602170514 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT666.400S Tue Mar 14 14:58:23 2023 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs Cs 0.578393 -0.802019 -0.710371 -0.710880 0.822458 0.822418 0.00000 -1.00841 -0.91076 -0.79469 -0.78847 -0.48765 -0.48746 -0.48491 -0.48479 -0.47438 -0.47432 -0.36055 -0.29577 -0.29053 -0.28617 -0.14979 -0.14015 -0.13139 -0.12644 -0.08750 -0.02360 -0.01773 0.01257 0.01458 0.01837 0.01997 0.03839 0.04298 0.05380 0.05912 0.21575 0.31017 0.31148 0.32177 0.32222 0.36127 0.38683 0.41608 0.54192 0.55182 0.58732 0.60247 0.67817 0.72951 0.76676 0.77968 1.05210 1.05268 1.06623 1.07583 1.08990 1.19687 1.20982 1.21249 1.26621 1.54741 1.55698 1.60195 1.84612 1.85167 1.89340 1.90617 1.96038 1.96751 1.97273 1.97911 2.08736 2.09540 2.13794 2.29211 2.36314 2.74440 2.78092 2.88286 2.93080 3.04410 3.20129 3.21362 19.68307 19.70273 20.24323 20.24835 20.28044 20.30281 20.51534 20.59715 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs Cs 0.577608 -0.788961 -0.711087 -0.711131 0.816783 0.816787 0.00000 -1.39299086e+00 2.47619995e+00 4.04587994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5406 6.2939 10.2836 12.5659 -14.6126 -0.9037 -42.1304 -25.7063 -66.3079 -7.4276 4.6030 18.3119 -22.9149 -25.7063 -66.3079 -7.4276 607.4487 21.3569 -78.4039 45.2609 -1.0866 387.7605 216.1745 -122.9879 -41.2689 56.4428 -8644.7133 -1067.2545 -739.2152 1182.1907 -1918.9668 -134.8424 80.6116 544.9432 25.1657 -909.6413 -1261.7011 -561.1977 -382.4453 296.5696 657.6527 0 -304.2027035 8.116E-9 6.106E-5 3.4221993,13.6144472,-17.0366465,-19.1119804,-49.2982988,-5.5222544 C01 [X(C1Cs2O3)] -1.3929909 2.4761999 4.0458799 -0.000024047 0.000074639 0.000141213 -0.000024273 0.000022041 0.000012377 0.000040047 -0.000120637 -0.000002494 0.000046166 0.000025831 -0.000104480 -0.000067873 0.000002003 -0.000063923 0.000029981 -0.000003877 0.000017307 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 Gaussian 09 GINC-G4NODEN6 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 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 Title Card Required Redundant internal coordinates found in file. 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 -3.6000000 -5.6000000 -5.6000000 -5.6000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2758018.1.iqtc04.q/Gau-14150.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 2 2 3 4 2 3 4 5 6 5 6 6 5 1.3279 1.2928 1.2927 3.3113 3.3123 2.9166 2.9168 2.8474 2.8457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 2 2 3 5 2 2 1 1 1 1 5 6 3 4 4 6 4 3 119.2996 119.3066 121.3938 122.5749 46.1987 46.1825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A7 A8 A9 A10 A11 A12 3 4 5 3 4 5 1 1 2 1 1 2 5 6 6 5 6 6 2 2 1 2 2 1 -1 -1 -1 -2 -2 -2 180.6126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5881 190.3315 180.4071 178.8532 181.5664 D1 D2 D3 D4 D5 D6 D7 2 2 2 2 1 1 4 1 1 1 1 2 2 5 3 3 4 5 5 6 6 4 6 5 6 3 4 3 -179.9872 1.1985 -0.4341 -1.6301 0.2479 -0.6984 0.3746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00431 0.00546 0.01150 0.01285 0.01592 0.01774 0.06050 0.13697 0.13893 0.33556 0.44939 0.62439 Angle between quadratic step and forces= 68.32 degrees. 1 2 0.00060401 0.00000015 0.00000026 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 2.50941 2.44299 2.44289 6.25736 6.25931 5.51150 5.51193 5.38086 5.37766 2.08217 2.08229 2.11872 2.13934 0.80632 0.80604 3.15228 3.15186 3.32191 3.14870 3.12158 3.16893 -3.14137 0.02092 -0.00758 -0.02845 0.00433 -0.01219 0.00654 0.00001 0.00011 0.00011 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00023 0.00023 -0.00010 0.00005 0.00103 0.00118 -0.00071 -0.00085 0.00015 0.00015 -0.00030 0.00089 0.00003 0.00001 0.00060 0.00060 -0.00089 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00013 0.00023 0.00023 -0.00010 0.00005 0.00103 0.00118 -0.00071 -0.00085 0.00015 0.00015 -0.00030 0.00089 0.00003 0.00001 0.00060 0.00060 -0.00089 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00005 0.00002 -0.00001 0.00000 0.00002 2.50928 2.44322 2.44312 6.25726 6.25936 5.51254 5.51311 5.38016 5.37682 2.08232 2.08244 2.11842 2.14023 0.80635 0.80604 3.15288 3.15245 3.32102 3.14868 3.12157 3.16889 -3.14140 0.02090 -0.00753 -0.02843 0.00431 -0.01219 0.00655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000032 0.001905 0.000604 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.809273e-08 Grimme-D3 -0.0057676836 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.327921 0.000000 1.292775 2.261608 0.000000 1.292721 2.261642 2.254664 0.000000 3.311251 2.916562 4.603955 2.845736 0.000000 3.312285 2.916786 2.847431 4.604815 5.809113 0.000000 3.1138314 0.2213493 0.2066623 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. 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= 94 94 94 94 94 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -304.202703477683 -304.202703478 1 2.734770027435e+02 -1.102709064809e+03 3.275570519194e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=13223883. IVT= 46386 IEndB= 46386 NGot= 1610612736 MDV= 1602179791 LenX= 1602179791 LenY= 1602170514 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1610612582 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=13566997. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 7.54D-13 4.76D-08 XBig12= 1.14D+02 5.21D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.54D-13 4.76D-08 XBig12= 1.82D+01 1.92D+00. 18 vectors produced by pass 2 Test12= 7.54D-13 4.76D-08 XBig12= 3.64D-01 1.97D-01. 18 vectors produced by pass 3 Test12= 7.54D-13 4.76D-08 XBig12= 2.27D-03 9.28D-03. 18 vectors produced by pass 4 Test12= 7.54D-13 4.76D-08 XBig12= 1.20D-05 8.78D-04. 12 vectors produced by pass 5 Test12= 7.54D-13 4.76D-08 XBig12= 2.97D-08 6.09D-05. 5 vectors produced by pass 6 Test12= 7.54D-13 4.76D-08 XBig12= 3.66D-11 1.16D-06. 1 vectors produced by pass 7 Test12= 7.54D-13 4.76D-08 XBig12= 9.07D-14 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 108 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 40.327 14.795 100.308 -17.268 -15.898 70.227 42.686 11.042 97.008 -17.813 -8.337 76.693 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT233.500S Tue Mar 14 14:58:53 2023 -1.00841 -0.91076 -0.79469 -0.78847 -0.48765 -0.48746 -0.48491 -0.48479 -0.47438 -0.47432 -0.36055 -0.29577 -0.29053 -0.28617 -0.14979 -0.14015 -0.13139 -0.12644 -0.08750 -0.02360 -0.01773 0.01257 0.01458 0.01837 0.01997 0.03839 0.04298 0.05380 0.05912 0.21575 0.31017 0.31148 0.32177 0.32222 0.36127 0.38683 0.41608 0.54192 0.55182 0.58732 0.60247 0.67817 0.72951 0.76676 0.77968 1.05210 1.05268 1.06623 1.07583 1.08990 1.19687 1.20982 1.21249 1.26621 1.54741 1.55698 1.60195 1.84612 1.85167 1.89340 1.90617 1.96038 1.96751 1.97273 1.97911 2.08736 2.09540 2.13794 2.29211 2.36314 2.74440 2.78092 2.88286 2.93080 3.04410 3.20129 3.21362 19.68307 19.70273 20.24323 20.24835 20.28044 20.30281 20.51534 20.59715 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs Cs 0.577610 -0.788962 -0.711087 -0.711131 0.816783 0.816787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C O O O Cs Cs 0.577610 -0.788962 -0.711087 -0.711131 0.816783 0.816787 0.00000 -1.39299100e+00 2.47619932e+00 4.04587986e+00 4.03270268e+01 1.47952968e+01 1.00307658e+02 -1.72677753e+01 -1.58980673e+01 7.02272036e+01 -1.4253 0.0003 0.0004 0.0008 9.9437 26.9353 52.2868 67.2659 83.7390 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 52.2269 66.6503 83.0948 135.8519 167.5591 201.2485 672.4144 675.5877 851.0566 1040.9711 1372.1004 1506.2848 55.6082 16.9621 16.2526 21.1026 18.8635 16.3737 15.6655 15.6419 12.6419 15.8810 12.9502 12.8602 0.0894 0.0444 0.0661 0.2295 0.3120 0.3907 4.1732 4.2063 5.3948 10.1392 14.3648 17.1914 9.1122 16.8400 0.0579 52.8720 104.4125 0.4360 0.2347 1.7975 17.4003 15.7449 524.2380 1001.0232 -0.18 0.20 0.27 -0.43 0.23 0.16 -0.07 0.18 0.30 -0.04 0.17 0.31 0.15 0.31 -0.23 -0.07 -0.39 0.12 0.20 -0.01 0.13 0.86 -0.10 0.38 -0.10 0.03 0.00 -0.15 0.03 -0.01 -0.03 0.04 -0.05 -0.06 -0.04 -0.01 -0.01 0.00 0.00 -0.02 0.02 -0.02 0.64 -0.08 0.29 -0.65 0.05 -0.26 0.03 0.00 0.01 -0.03 0.00 -0.02 0.14 -0.25 -0.41 0.13 -0.24 -0.41 0.13 -0.25 -0.38 0.14 -0.22 -0.40 0.00 0.16 0.04 -0.06 -0.05 0.14 0.14 0.42 -0.21 0.13 0.36 -0.17 0.17 0.43 -0.24 0.12 0.47 -0.21 -0.01 -0.13 0.00 -0.05 -0.06 0.10 0.02 0.06 -0.03 0.18 0.52 -0.26 -0.23 0.07 0.50 0.10 -0.45 -0.31 -0.02 0.01 0.04 0.01 -0.03 -0.03 0.08 -0.15 -0.23 0.13 -0.23 -0.40 -0.22 -0.21 0.50 0.02 0.57 0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.25 0.14 0.17 0.56 -0.27 0.07 -0.38 -0.31 -0.17 0.05 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.85 -0.11 0.33 -0.21 0.03 -0.08 -0.22 0.03 -0.08 -0.21 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.09 0.14 0.16 -0.31 -0.51 0.07 0.54 -0.01 -0.20 -0.30 0.41 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.44 0.72 0.07 -0.14 -0.24 -0.01 -0.27 -0.06 0.10 0.09 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.76 -0.38 -0.02 -0.05 0.03 -0.04 -0.32 0.01 -0.12 -0.18 0.24 0.00 0.00 0.00 0.00 0.00 0.00 6 8 8 8 55 55 298.150 1.00000 1 2 3 4 5 6 6 8 8 8 55 55 12.00000 15.99491 15.99491 15.99491 132.90543 132.90543 325.79560 579.58862 8153.36425 8732.80203 0.27881 -0.27501 0.92013 0.85867 0.50046 -0.1106 -0.43007 0.82092 0.37568 asymmetric 1 0.14944 0.01062 0.00992 3.11383 0.22135 0.20666 40822.8 75.14 95.89 119.55 195.46 241.08 289.55 967.45 972.02 1224.48 1497.72 1974.14 2167.21 0.015549 0.022976 0.023920 -0.021944 -304.187155 -304.179727 -304.178783 -304.224647 14.418 20.361 96.529 0.000 0.000 0.000 0.889 2.981 43.239 0.889 2.981 32.090 12.640 14.400 21.201 1 0.596 1.977 4.731 2 0.598 1.970 4.250 3 0.600 1.961 3.816 4 0.614 1.918 2.861 5 0.624 1.882 2.463 6 0.638 1.838 2.122 0.123995e+11 10.093403 23.240920 0.175893e+18 17.245248 39.708651 0.233281e-04 -4.632121 -10.665853 1 0.395730e+01 0.597398 1.375561 2 0.309577e+01 0.490769 1.130038 3 0.247721e+01 0.393962 0.907132 4 0.149840e+01 0.175627 0.404395 5 0.120367e+01 0.080506 0.185373 6 0.990318e+00 -0.004226 -0.009730 0.330920e+03 2.519723 5.801877 1 0.448876e+01 0.652126 1.501576 2 0.363589e+01 0.560611 1.290854 3 0.302716e+01 0.481036 1.107626 4 0.207962e+01 0.317983 0.732184 5 0.180339e+01 0.256089 0.589666 6 0.160938e+01 0.206659 0.475850 0.100000e+01 0.000000 0.000000 0.231139e+09 8.363873 19.258529 0.229960e+07 6.361652 14.648244 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5406 6.2939 10.2836 12.5659 -14.6126 -0.9037 -42.1304 -25.7063 -66.3079 -7.4276 4.6030 18.3119 -22.9149 -25.7063 -66.3079 -7.4276 607.4486 21.3570 -78.4039 45.2609 -1.0866 387.7605 216.1745 -122.9879 -41.2689 56.4428 -8644.7127 -1067.2541 -739.2151 1182.1909 -1918.9666 -134.8426 80.6117 544.9431 25.1657 -909.6412 -1261.7011 -561.1977 -382.4454 296.5696 657.6528 0 -304.2027035 6.737E-9 6.1E-5 0.0155486 0.0229763 C01 [X(C1Cs2O3)] -1.392991 2.4761993 4.0458799 0.3739785 0.3594142 -0.6753064 0.36428 2.3674181 -0.196878 -0.6793786 -0.1968841 1.7608139 -0.7283073 0.0634155 0.2692864 0.0638973 -1.1326333 -0.3264361 0.2674936 -0.3247177 -1.4273175 -0.6378278 -0.2100599 0.0924082 -0.2549677 -2.087115 0.1678035 0.0790695 0.0567016 -0.7531311 -0.7694114 -0.332265 0.3930851 -0.2917341 -1.2761667 0.5294215 0.4139988 0.6397344 -1.4348667 0.8610492 0.0294841 -0.0019816 0.0637871 1.1677428 -0.0713318 0.0063864 0.0114349 0.8439319 0.9005189 0.0900111 -0.0774917 0.0547375 0.9607542 -0.1025792 -0.0875696 -0.186269 1.0105694 40.3270268|14.7952968|100.307658|-17.2677753|-15.8980673|70.2272036 -0.000024041 0.000074394 0.000141119 -0.000024266 0.000022057 0.000012358 0.000040068 -0.000120406 -0.000002475 0.000046132 0.000025835 -0.000104390 -0.000067874 0.000001994 -0.000063922 0.000029980 -0.000003873 0.000017311 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