Gaussian 09 GINC-G8NODEN1 G1JESUS TitleCard Required ES64L-G09RevD.01 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #popt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 192.91435 0 1 AuxInfo=1/0/N:1,3,2,4;5/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nCOOOCs3H/rB:s1;s1;s1;s1s2s4;s3;/rC:-5.5218,1.1499,.0319;-5.7372,1.7506,1.1188;-5.6598,-.2198,.0503;-5.1959,1.6496,-1.0659;-5.0951,4.3286,-.0305;-5.9112,-.4352,.9609;/R:/0/N:1,5,3,2,4/E:(4,5)/CRV:2.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2758021.1.iqtc04.q/Gau-21572.inp" -scrdir="/scratch/2758021.1.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 1 12.0000000 15.9949146 15.9949146 15.9949146 132.9054290 1.0078250 0 0 0 0 0 1 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 1 1 1 1 2 3 4 2 3 4 5 5 6 5 1.2603 1.3767 1.2495 3.2078 2.8947 0.9689 2.874 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 2 2 3 1 2 1 1 1 3 5 3 4 4 6 4 116.46 127.709 115.8309 105.0538 45.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A6 A7 3 3 1 1 5 5 2 2 -1 -2 180.8142 estimate D2E/DX2|estimate D2E/DX2 178.0575 D1 D2 D3 2 4 4 1 1 2 3 3 5 6 6 1 0.058 -179.9746 -0.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 27 100 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 11 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.01163 0.02056 0.02805 0.15299 0.16194 0.18531 0.21373 0.31902 0.53257 0.74496 0.81061 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.38604 2.64008 2.36398 6.29055 5.70693 1.83629 5.67639 2.01978 2.25485 2.00856 1.81466 0.77295 3.15392 3.13203 -0.00119 3.14103 -0.00476 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00020 0.00006 0.00044 0.00051 -0.00001 0.00008 0.00006 -0.00010 0.00004 0.00003 -0.00005 0.00010 -0.00040 0.00002 -0.00004 -0.00015 0.00003 0.00000 0.00001 -0.00002 0.00008 0.00003 -0.00012 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00020 0.00008 0.00042 0.00059 0.00001 -0.00004 0.00004 -0.00010 0.00006 0.00005 -0.00004 0.00012 -0.00040 0.00004 -0.00002 -0.00015 2.38607 2.63988 2.36405 6.29097 5.70752 1.83630 5.67635 2.01982 2.25475 2.00862 1.81470 0.77291 3.15405 3.13162 -0.00115 3.14101 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000014 0.000638 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.187385e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 3 4 2 3 4 5 5 6 5 1.2626 1.3971 1.251 3.3288 3.02 0.9717 3.0038 -DE/DX = 0.0|-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 2 2 3 1 2 1 1 1 3 5 3 4 4 6 4 115.7246 129.1933 115.0821 103.9721 44.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A6 3 1 5 2 -1 180.7066 -DE/DX|=|0.0 D1 D2 2 4 1 1 3 3 6 6 -0.0684 179.9675 -DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 6 6-31G* 5 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 1 No pseudopotential on this center. 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 -0.0029995729 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 0 192.91435 AuxInfo=1/0/N:1,3,2,4;5/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nCOOOCs3H/rB:s1;s1;s1;s1s2s4;s3;/rC:-5.5218,1.1499,.0319;-5.7372,1.7506,1.1188;-5.6598,-.2198,.0503;-5.1959,1.6496,-1.0659;-5.0951,4.3286,-.0305;-5.9112,-.4352,.9609;/R:/0/N:1,5,3,2,4/E:(4,5)/CRV:2.3 0.000000 1.260344 0.000000 1.376750 2.242812 0.000000 1.249498 2.253035 2.226155 0.000000 3.207847 2.894665 4.584052 2.873955 0.000000 1.878085 2.198438 0.968931 2.994357 4.933867 0.000000 12.1923261 1.0124692 0.9349544 -1.02910 -0.93230 -0.89429 -0.53446 -0.50974 -0.50777 -0.49668 -0.41096 -0.38463 -0.38153 -0.32844 -0.24986 -0.22420 -0.20451 -0.18561 -0.02707 0.00952 0.01106 0.02045 0.04585 0.13933 0.15129 0.29151 0.30032 0.30341 0.35808 0.43904 0.47332 0.55554 0.60455 0.66333 0.70162 0.73146 0.85440 0.96163 0.97891 0.98547 1.01193 1.03306 1.10689 1.14111 1.14878 1.22802 1.44227 1.48319 1.57814 1.74597 1.74719 1.79954 1.85631 1.86831 1.88980 1.89551 1.96891 1.98940 2.03488 2.20946 2.22696 2.54165 2.60865 2.74792 2.77153 2.89406 2.99942 3.08680 3.20495 19.66745 20.21462 20.25405 20.48100 1.2186 11.1309 1.1979 11.2613 -52.5764 26.6332 -46.4835 -53.6669 -5.2436 -2.3210 -28.4342 50.7755 -22.3413 -53.6669 -5.2436 -2.3210 738.6610 26.7816 -1.3456 -120.4072 157.7757 21.1775 248.6467 -113.7137 -4.9977 16.5796 -7586.7559 -767.5886 -144.5363 324.0280 -60.3596 -99.3126 -13.4934 21.3415 0.5259 149.7644 -1363.4874 -418.0512 -111.1368 36.8233 594.7315 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:1,3,2,4;5/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nCOOOCs3H/rB:s1;s1;s1;s1s2s4;s3;/rC:-5.5153,1.1373,.0322;-5.7227,1.7247,1.1305;-5.6755,-.2505,.047;-5.186,1.6213,-1.0733;-5.0961,4.4389,-.0359;-5.9254,-.448,.965;/R:/0/N:1,5,3,2,4/E:(4,5)/CRV:2.3 0.000000 1.262637 0.000000 1.397069 2.253300 0.000000 1.250963 2.270565 2.235721 0.000000 3.328816 3.019977 4.725773 3.003817 0.000000 1.884573 2.188397 0.971724 2.997312 5.056860 0.000000 12.0122803 0.9409336 0.8725921 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 79 79 79 79 79 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 79 79 79 79 79 MxSgAt= 6 MxSgA2= 6. 1 4.79428644e-01 4.37921786e+00 4.71302579e-01 1 2 3 4 5 6 6 8 8 8 55 1 0.000632574 0.008058225 0.000469298 -0.002365123 -0.002317348 0.007854753 -0.000069323 -0.009748036 -0.003484891 0.001445381 -0.004017691 -0.007387163 0.000971705 0.007626184 -0.000099170 -0.000615213 0.000398666 0.002647173 0.009748036 0.004623904 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -284.628480016791 -284.628483623216 -0.000003606425 -284.628483672776 -0.000000049560 -284.628483673773 -0.000000000997 -284.628483674644 -0.000000000871 -284.628483674706 -0.000000000062 -284.628483674717 -0.000000000012 -284.628483674716 0.000000000001 -284.628483675 8 2.684491273722e+02 -9.781591464684e+02 2.691108268307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8340845. IVT= 38391 IEndB= 38391 NGot= 1610612736 MDV= 1606511671 LenX= 1606511671 LenY= 1606504989 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT1185.800S Tue Mar 14 15:00:03 2023 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs H 0.613225 -0.645628 -0.619407 -0.622473 0.882176 0.392108 0.00000 -1.02470 -0.92527 -0.89230 -0.52440 -0.51488 -0.51294 -0.50064 -0.40754 -0.38017 -0.37488 -0.32726 -0.24479 -0.22190 -0.20257 -0.18416 -0.02881 0.00864 0.01032 0.02084 0.04419 0.13962 0.15422 0.28782 0.29503 0.29780 0.34915 0.42839 0.47703 0.55309 0.60786 0.66951 0.70643 0.73061 0.85666 0.96251 0.98199 0.98493 1.01352 1.03657 1.10757 1.14277 1.15043 1.22616 1.44679 1.48729 1.57754 1.73923 1.74313 1.80427 1.86194 1.86977 1.89248 1.89765 1.97248 1.98279 2.03468 2.20653 2.22226 2.53960 2.58976 2.73313 2.77796 2.89248 2.99864 3.07277 3.20187 19.65300 20.20371 20.24577 20.48223 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs H 0.615319 -0.640030 -0.632130 -0.615612 0.884164 0.388290 0.00000 4.76456061e-01 4.74800014e+00 4.49701317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2110 12.0682 1.1430 12.1826 -52.4830 32.6304 -46.4664 -58.6551 -5.0172 -2.4792 -30.3766 54.7367 -24.3601 -58.6551 -5.0172 -2.4792 737.7106 59.8671 -1.2038 -151.3175 183.3111 20.4723 248.4156 -114.6113 -5.5579 17.2813 -7577.5948 -648.0924 -145.0846 196.7442 -60.1648 -269.6436 -15.2307 20.5116 1.7514 295.1499 -1361.4734 -431.5084 -113.6140 39.2757 598.6681 0 -284.6284837 3.882E-9 5.427E-5 -22.5842813,40.6954136,-18.1111323,-43.608624,-3.7301352,-1.8432319 C01 [X(C1H1Cs1O3)] 0.4764561 4.7480001 0.4497013 -0.000001330 -0.000089516 0.000019837 -0.000093685 0.000033690 -0.000017426 0.000075345 0.000032753 0.000040311 0.000109856 -0.000003870 -0.000003513 -0.000083577 0.000016282 -0.000073152 -0.000006609 0.000010660 0.000033943 192.91435 AuxInfo=1/0/N:1,3,2,4;5/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nCOOOCs3H/rB:s1;s1;s1;s1s2s4;s3;/rC:-5.5153,1.1373,.0322;-5.7227,1.7247,1.1305;-5.6755,-.2505,.047;-5.186,1.6213,-1.0733;-5.0961,4.4389,-.0359;-5.9254,-.448,.965;/R:/0/N:1,5,3,2,4/E:(4,5)/CRV:2.3 Gaussian 09 GINC-G8NODEN1 G1JESUS TitleCard Required ES64L-G09RevD.01 RB3LYP Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:1,3,2,4;5/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nCOOOCs3H/rB:s1;s1;s1;s1s2s4;s3;/rC:-5.5153,1.1373,.0322;-5.7227,1.7247,1.1305;-5.6755,-.2505,.047;-5.186,1.6213,-1.0733;-5.0961,4.4389,-.0359;-5.9254,-.448,.965;/R:/0/N:1,5,3,2,4/E:(4,5)/CRV:2.3 Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 12 16 16 16 133 1 12.0000000 15.9949146 15.9949146 15.9949146 132.9054290 1.0078250 0 0 0 0 0 1 -3.6000000 -5.6000000 -5.6000000 -5.6000000 0.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2758021.1.iqtc04.q/Gau-21573.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 3 4 2 3 4 5 5 6 5 1.2626 1.3971 1.251 3.3288 3.02 0.9717 3.0038 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 2 2 3 1 2 1 1 1 3 5 3 4 4 6 4 115.7246 129.1933 115.0821 103.9721 44.2866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A6 A7 3 3 1 1 5 5 2 2 -1 -2 180.7066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.452 D1 D2 D3 2 4 4 1 1 2 3 3 5 6 6 1 -0.0684 179.9675 -0.2727 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. 0.00908 0.00965 0.01198 0.01748 0.14017 0.15821 0.20062 0.22866 0.31113 0.50056 0.59072 0.73254 Angle between quadratic step and forces= 66.06 degrees. 1 2 0.00028462 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 2.38604 2.64008 2.36398 6.29055 5.70693 1.83629 5.67639 2.01978 2.25485 2.00856 1.81466 0.77295 3.15392 3.13203 -0.00119 3.14103 -0.00476 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00003 -0.00019 0.00008 0.00042 0.00076 0.00001 -0.00022 0.00005 -0.00010 0.00005 0.00003 -0.00004 0.00020 -0.00034 0.00005 -0.00001 -0.00013 0.00003 -0.00019 0.00008 0.00042 0.00076 0.00001 -0.00022 0.00005 -0.00010 0.00005 0.00003 -0.00004 0.00020 -0.00034 0.00005 -0.00001 -0.00013 2.38607 2.63988 2.36405 6.29097 5.70769 1.83631 5.67618 2.01982 2.25475 2.00861 1.81469 0.77291 3.15413 3.13168 -0.00115 3.14101 -0.00489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000014 0.000579 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.230466e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 3 4 2 3 4 5 5 6 5 1.2626 1.3971 1.251 3.3288 3.02 0.9717 3.0038 -DE/DX = 0.0|-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 2 2 3 1 2 1 1 1 3 5 3 4 4 6 4 115.7246 129.1933 115.0821 103.9721 44.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A6 3 1 5 2 -1 180.7066 -DE/DX|=|0.0 D1 D2 2 4 1 1 3 3 6 6 -0.0684 179.9675 -DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0034776791 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.262637 0.000000 1.397069 2.253300 0.000000 1.250963 2.270565 2.235721 0.000000 3.328816 3.019977 4.725773 3.003817 0.000000 1.884573 2.188397 0.971724 2.997312 5.056860 0.000000 12.0122803 0.9409336 0.8725921 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 79 79 79 79 79 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -284.628483674716 -284.628483675 1 2.684491270298e+02 -9.781591486751e+02 2.691108293799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8340845. IVT= 38391 IEndB= 38391 NGot= 1610612736 MDV= 1606511671 LenX= 1606511671 LenY= 1606504989 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= 2850 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= 1610612597 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=8169985. 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= 2850 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= 5.24D-13 4.76D-08 XBig12= 2.63D+01 3.07D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.24D-13 4.76D-08 XBig12= 4.38D+00 9.58D-01. 18 vectors produced by pass 2 Test12= 5.24D-13 4.76D-08 XBig12= 4.67D-02 5.62D-02. 18 vectors produced by pass 3 Test12= 5.24D-13 4.76D-08 XBig12= 2.28D-04 4.12D-03. 16 vectors produced by pass 4 Test12= 5.24D-13 4.76D-08 XBig12= 5.78D-07 1.46D-04. 9 vectors produced by pass 5 Test12= 5.24D-13 4.76D-08 XBig12= 7.15D-10 5.69D-06. 3 vectors produced by pass 6 Test12= 5.24D-13 4.76D-08 XBig12= 7.09D-13 1.80D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 100 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 17.815 3.224 39.520 -3.845 -2.203 30.940 21.942 3.095 43.892 -6.510 -1.337 45.532 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT255.900S Tue Mar 14 15:00:47 2023 -1.02470 -0.92527 -0.89230 -0.52440 -0.51488 -0.51294 -0.50064 -0.40754 -0.38017 -0.37488 -0.32726 -0.24479 -0.22190 -0.20257 -0.18416 -0.02881 0.00864 0.01032 0.02084 0.04419 0.13962 0.15422 0.28782 0.29503 0.29780 0.34915 0.42839 0.47703 0.55309 0.60786 0.66951 0.70643 0.73061 0.85666 0.96251 0.98199 0.98493 1.01352 1.03657 1.10757 1.14277 1.15043 1.22616 1.44679 1.48729 1.57754 1.73923 1.74313 1.80427 1.86194 1.86977 1.89248 1.89765 1.97248 1.98279 2.03468 2.20653 2.22226 2.53960 2.58976 2.73313 2.77796 2.89248 2.99864 3.07277 3.20187 19.65300 20.20371 20.24577 20.48223 Mulliken charges: 1 1 2 3 4 5 6 C O O O Cs H 0.615318 -0.640030 -0.632130 -0.615612 0.884164 0.388290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C O O O Cs 0.615318 -0.640030 -0.243839 -0.615612 0.884164 0.00000 4.76455977e-01 4.74799996e+00 4.49701176e-01 1.78152653e+01 3.22400079e+00 3.95197193e+01 -3.84541382e+00 -2.20347841e+00 3.09399447e+01 -44.4883 0.0001 0.0007 0.0012 8.9344 16.1388 59.0319 116.0231 125.1321 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 53.7354 115.6009 125.0759 549.3033 563.5338 659.4565 817.7314 949.0841 1228.9662 1370.6200 1773.5657 3718.8481 10.3472 11.4858 17.9703 1.1027 4.9371 12.3903 12.4494 13.6582 1.3064 13.5863 7.9342 1.0643 0.0176 0.0904 0.1656 0.1960 0.9238 3.1747 4.9048 7.2486 1.1626 15.0378 14.7043 8.6724 16.0536 9.3463 34.3456 105.8277 15.0897 2.9004 36.9434 151.9625 166.3475 458.0179 583.6455 22.2083 0.15 -0.02 0.04 0.39 -0.06 0.11 -0.50 0.05 -0.13 0.38 -0.04 0.10 -0.04 0.01 -0.01 -0.60 0.05 -0.16 -0.06 -0.06 0.18 -0.15 -0.42 0.34 0.08 -0.09 -0.29 -0.05 0.31 0.34 0.02 0.03 -0.06 0.05 -0.43 -0.37 0.04 0.43 0.04 0.02 0.33 0.09 0.07 0.45 -0.10 0.05 0.54 0.08 -0.02 -0.20 -0.01 0.07 0.34 -0.12 0.02 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1918.03248 2068.25294 0.12662 -0.23485 0.96375 0.99158 0.05654 -0.1165 -0.02713 0.97039 0.24003 asymmetric 1 0.57650 0.04516 0.04188 12.01228 0.94093 0.87259 71330.5 77.31 166.32 179.96 790.32 810.80 948.81 1176.53 1365.52 1768.21 1972.01 2551.76 5350.59 0.027168 0.032865 0.033810 -0.005260 -284.601315 -284.595618 -284.594674 -284.633744 20.623 16.352 82.228 0.000 0.000 0.000 0.889 2.981 41.692 0.889 2.981 27.879 18.846 10.391 12.657 1 0.596 1.976 4.675 2 0.608 1.936 3.173 3 0.610 1.928 3.020 4 0.905 1.141 0.546 5 0.919 1.110 0.517 0.262643e+03 2.419367 5.570798 0.823962e+15 14.915907 34.345146 0.895531e-11 -11.047920 -25.438775 1 0.384561e+01 0.584965 1.346933 2 0.176955e+01 0.247864 0.570727 3 0.163191e+01 0.212696 0.489750 4 0.285885e+00 -0.543809 -1.252166 5 0.274850e+00 -0.560905 -1.291531 0.280945e+02 1.448621 3.335574 1 0.437798e+01 0.641274 1.476587 2 0.233884e+01 0.369000 0.849654 3 0.220679e+01 0.343761 0.791538 4 0.107596e+01 0.031796 0.073213 5 0.107056e+01 0.029612 0.068185 0.100000e+01 0.000000 0.000000 0.106124e+09 8.025815 18.480122 0.276357e+06 5.441471 12.529450 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2110 12.0682 1.1430 12.1826 -52.4830 32.6304 -46.4664 -58.6551 -5.0172 -2.4792 -30.3766 54.7367 -24.3601 -58.6551 -5.0172 -2.4792 737.7106 59.8671 -1.2038 -151.3175 183.3111 20.4723 248.4156 -114.6113 -5.5579 17.2813 -7577.5946 -648.0924 -145.0845 196.7442 -60.1648 -269.6436 -15.2307 20.5116 1.7514 295.1500 -1361.4733 -431.5084 -113.6141 39.2757 598.6681 0 -284.6284837 1.891E-9 5.427E-5 0.0271683 0.0328653 C01 [X(C1H1Cs1O3)] 0.476456 4.748 0.4497012 0.4395066 0.1949483 -0.4396345 0.2287018 2.1365091 -0.0876263 -0.4249355 0.042457 2.0351206 -0.5946556 0.0184108 0.1603956 0.015076 -1.0802888 -0.2958772 0.157347 -0.3172229 -1.3367595 -0.4618981 -0.1232243 -0.0124833 -0.1459783 -1.5505866 0.0862481 -0.0223578 -0.0050605 -0.3631382 -0.6214009 -0.1118852 0.2412278 -0.1327726 -0.9769697 0.3380165 0.2325394 0.257137 -1.3649405 0.9146966 0.0274348 0.0038052 0.0267544 1.1225178 -0.0138256 0.0043523 -0.0064976 0.8945012 0.3237514 -0.0056844 0.0466892 0.0082188 0.3488182 -0.0269355 0.0530547 0.029187 0.1352164 17.8152653|3.2240008|39.5197193|-3.8454138|-2.2034784|30.9399447 -0.000001338 -0.000089590 0.000019827 -0.000093694 0.000033732 -0.000017370 0.000075347 0.000032753 0.000040305 0.000109870 -0.000003840 -0.000003557 -0.000083577 0.000016279 -0.000073152 -0.000006608 0.000010666 0.000033947 192.91435 AuxInfo=1/0/N:1,3,2,4;5/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nCOOOCs3H/rB:s1;s1;s1;s1s2s4;s3;/rC:-5.5153,1.1373,.0322;-5.7227,1.7247,1.1305;-5.6755,-.2505,.047;-5.186,1.6213,-1.0733;-5.0961,4.4389,-.0359;-5.9254,-.448,.965;/R:/0/N:1,5,3,2,4/E:(4,5)/CRV:2.3