Gaussian 16 GINC-KIMIK2049 LMORAN ch3cooh-i-ts_6311+Gd-1_new AM64L-G16RevA.03 10-Nov-2021 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP GenECP FTS #p opt=(ts,calcfc,noeigentest,maxstep=8) freq=noraman b3lyp/genecp scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 nosymm 182.92467 -1 1 AuxInfo=1/0/N:8,1,2;3;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;/rA:9O1O1C3HHHI0C3H/rB:;;s3;s3;s3;;s1s2;s8;/rC:;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-5029.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=(ts,calcfc,noeigentest,maxstep=8) freq=noraman b3lyp/genecp scr 1/5=1,8=8,10=4,11=1,18=20,26=3,38=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=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=8,10=4,11=1,18=20,26=3/3(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=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,8=8,11=1,18=20,26=3/3(-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 ch3cooh-i-ts_6311+Gd-1_new 1 2 3 4 5 6 7 8 9 16 16 12 1 1 1 127 12 1 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 0 0 0 1 1 1 5 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 3 3 3 3 8 8 3 8 4 5 6 7 9 1.2463 2.1114 1.2744 1.075 1.0749 1.0754 2.6458 1.1089 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 A7 A8 A9 A10 A11 A12 A13 3 2 2 2 4 4 4 5 5 6 1 1 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 4 5 6 5 6 7 6 7 7 2 9 9 114.3504 89.6015 89.806 85.4781 119.8003 119.9566 91.663 119.979 91.6658 91.7923 127.4232 118.2621 114.3147 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A14 A15 2 2 3 3 7 7 4 4 -1 -2 181.2646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4224 D1 D2 D3 D4 D5 D6 8 8 8 3 3 9 2 2 2 2 2 2 3 3 3 8 8 8 4 5 6 1 9 1 -62.1463 57.6565 177.7567 0.1744 -179.8096 179.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 3326 LenC2= 904 LenP2D= 2716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 1.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Berny optimization. saddle point Step number 20 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02978 0.00067 0.00640 0.04480 0.04597 0.04854 0.05517 0.06700 0.06880 0.07135 0.07281 0.10259 0.12411 0.14191 0.25637 0.32110 0.38231 0.38543 0.38638 0.50053 0.73042 3.670584670e-12 0.00000000e+00 Linear search 1 2 0.00001430 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 2.34511 4.08550 2.40278 2.03230 2.03225 2.03229 4.90485 2.11050 1.99120 1.47981 1.54558 1.48865 2.09222 2.08174 1.63401 2.08661 1.64371 1.63291 2.24409 2.05559 1.98351 3.11382 3.18073 -2.21493 -0.11748 1.97363 0.00250 -3.13955 -3.14113 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 0.00000 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 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00000 2.34511 4.08549 2.40278 2.03230 2.03225 2.03229 4.90486 2.11050 1.99120 1.47981 1.54559 1.48864 2.09222 2.08173 1.63400 2.08661 1.64370 1.63292 2.24409 2.05559 1.98351 3.11382 3.18073 -2.21496 -0.11750 1.97360 0.00253 -3.13952 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000029 0.000014 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.854047e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 3 3 3 3 8 8 3 8 4 5 6 7 9 1.241 2.162 1.2715 1.0754 1.0754 1.0754 2.5955 1.1168 -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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 3 2 2 2 4 4 4 5 5 6 1 1 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 4 5 6 5 6 7 6 7 7 2 9 9 114.0872 84.7866 88.5555 85.2932 119.8755 119.2747 93.6219 119.554 94.1774 93.5591 128.5766 117.7766 113.6468 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A14 2 3 7 4 -1 178.4085 -DE/DX|=|0.0 D1 D2 D3 D4 D5 8 8 8 3 3 2 2 2 2 2 3 3 3 8 8 4 5 6 1 9 -126.9062 -6.7309 113.0805 0.1434 -179.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 4 5 6 9 3 8 1 2 6-311+g* 7 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 P 1 1.00 3.0800000000e-02 1.0000000000e+00 D 1 1.00 2.9400000000e-01 1.0000000000e+00 1 8 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 6 No pseudopotential on this center. 9 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 9 9 9 1.00e+00 60 F Grimme-D3 -0.0062246277 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 182.92467 AuxInfo=1/0/N:8,1,2;3;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;/rA:9O1O1C3HHHI0C3H/rB:;;s3;s3;s3;;s1s2;s8;/rC:;;;;;;;;; 0.000000 2.260048 0.000000 3.048870 2.111368 0.000000 2.854052 2.362600 1.074974 0.000000 2.800591 2.365976 1.074864 1.859939 0.000000 3.865877 2.292653 1.075355 1.861832 1.861947 0.000000 5.261900 4.755848 2.645815 2.884612 2.884617 2.886988 0.000000 1.246277 1.274439 2.881146 2.872437 2.846370 3.390828 5.434291 0.000000 2.022820 2.004446 3.921401 3.913794 3.894205 4.287693 6.516839 1.108950 0.000000 10.8708447 0.5715277 0.5450224 -0.93797 -0.69180 -0.59903 -0.53927 -0.44791 -0.42972 -0.41941 -0.40189 -0.38010 -0.28622 -0.25541 -0.23729 -0.22413 -0.22411 -0.21866 -0.02771 0.02848 0.04418 0.04520 0.05688 0.06189 0.06282 0.07485 0.08102 0.10124 0.10824 0.11580 0.15540 0.16279 0.16545 0.20265 0.21789 0.23478 0.23799 0.24852 0.26977 0.30456 0.31430 0.31899 0.34534 0.40543 0.42395 0.42620 0.43317 0.47281 0.47351 0.47500 0.52875 0.53386 0.54846 0.55334 0.58757 0.59243 0.60150 0.63470 0.65859 0.67889 0.69273 0.75095 0.82210 0.89731 0.93612 1.07442 1.10017 1.13809 1.14246 1.18753 1.21182 1.30917 1.35088 1.36825 1.42301 1.45317 1.54716 1.57578 1.62154 1.66511 1.74343 1.89420 1.94111 2.39237 2.39721 2.41784 2.58657 2.61401 2.83945 2.86648 2.90707 2.91434 3.00753 3.11397 3.12827 3.15282 3.18339 3.24039 3.30643 3.38883 3.61831 3.79034 4.05847 5.03443 5.05415 5.12949 5.18212 5.53199 5.86213 11.79065 23.42235 23.82345 49.92268 49.97200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O C H H H I C H -0.475769 -0.344032 -0.684318 0.326843 0.326734 0.316943 -0.601786 -0.024144 0.159527 -1.00000 -5.7050 -1.5487 -11.2997 12.7526 -55.9147 -62.1842 -104.0016 1.0776 -15.7064 8.1892 18.1188 11.8493 -29.9681 1.0776 -15.7064 8.1892 -197.7296 -15.8117 -572.6212 -73.0545 8.7905 -129.2953 -141.3944 50.6371 -116.0712 11.9240 -593.0350 -434.8837 -3979.1860 56.6416 -492.9928 22.6532 287.1639 -813.3294 460.7333 -167.3240 -705.2012 -592.7923 112.3701 -165.5434 80.7484 0 0 0 0 0 0 0 0 0 182.92467 AuxInfo=1/0/N:8,1,2;3;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;/rA:9O1O1C3HHHI0C3H/rB:;;s3;s3;s3;;s1s2;s8;/rC:;;;;;;;;; 0.000000 2.263747 0.000000 3.094890 2.161952 0.000000 3.637206 2.325529 1.075445 0.000000 2.405653 2.390260 1.075420 1.861535 0.000000 3.502712 2.334318 1.075442 1.855878 1.858501 0.000000 5.274780 4.756136 2.595537 2.871597 2.880972 2.870531 0.000000 1.240976 1.271495 2.921394 3.265005 2.658393 3.192714 5.427747 0.000000 2.019680 2.000789 3.968615 4.201178 3.773688 4.147329 6.516468 1.116828 0.000000 10.8987801 0.5718387 0.5453658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 9 MxSgA2= 9. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 3326 LenC2= 904 LenP2D= 2717. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 1.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 9 MxSgA2= 9. 1 Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 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. Defaulting to unpruned grid for atomic number 53. 2753 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=26807832. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 6.40D-15 3.33D-09 XBig12= 1.25D-01 2.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.40D-15 3.33D-09 XBig12= 6.11D-03 2.87D-02. 24 vectors produced by pass 2 Test12= 6.40D-15 3.33D-09 XBig12= 2.56D-04 4.21D-03. 24 vectors produced by pass 3 Test12= 6.40D-15 3.33D-09 XBig12= 1.18D-06 2.90D-04. 24 vectors produced by pass 4 Test12= 6.40D-15 3.33D-09 XBig12= 3.14D-09 9.53D-06. 19 vectors produced by pass 5 Test12= 6.40D-15 3.33D-09 XBig12= 5.28D-12 4.09D-07. 8 vectors produced by pass 6 Test12= 6.40D-15 3.33D-09 XBig12= 8.77D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 147 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 71.566 -7.343 102.413 2.539 -21.306 215.513 -2.24453736e+00 -6.09286457e-01 -4.44566060e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 8 8 6 1 1 1 53 6 1 0.001594376 -0.006245588 -0.007013180 0.000408096 -0.002212606 0.000600374 -0.000189994 0.001624236 -0.008071981 -0.000518816 0.000071561 0.000302542 0.000442063 0.000308160 0.000324958 0.000013224 0.000044088 0.000042039 0.000059994 -0.000585016 0.002725829 -0.002037965 0.007687264 0.013727751 0.000229023 -0.000692099 -0.002638332 0.013727751 0.003998705 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -240.663978353096 -240.663980454035 -0.000002100939 -240.663980475990 -0.000000021955 -240.663980475850 0.000000000140 -240.663980476266 -0.000000000417 -240.663980476292 -0.000000000026 -240.663980476293 -0.000000000001 -240.663980476 7 2.315741192798e+02 -8.504427749470e+02 2.367256970851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 370156627 LenY= 370141545 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT4268.400S 2021-11-10T19:30:21.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 8 O O C I C -0.475769 -0.344032 0.286203 -0.601786 0.135383 -1.00000 -0.93670 -0.69074 -0.60115 -0.53344 -0.44399 -0.42613 -0.41813 -0.39776 -0.37944 -0.28471 -0.25221 -0.23721 -0.22638 -0.22628 -0.21734 -0.02815 0.02971 0.04448 0.04961 0.05662 0.06244 0.06328 0.07519 0.08198 0.09962 0.10609 0.11745 0.15356 0.16536 0.16751 0.20970 0.22219 0.23221 0.23433 0.25168 0.26884 0.30135 0.31778 0.32920 0.35181 0.40207 0.41587 0.43208 0.44085 0.47053 0.47124 0.48249 0.52845 0.53120 0.54202 0.56110 0.58838 0.59101 0.59363 0.63290 0.65103 0.69209 0.70126 0.75578 0.81756 0.89180 0.97105 1.07902 1.10590 1.14023 1.14327 1.16150 1.22157 1.31148 1.34895 1.36302 1.42454 1.45411 1.54588 1.56618 1.62747 1.63972 1.74414 1.88878 1.95236 2.39649 2.40639 2.43012 2.57127 2.61867 2.85773 2.86856 2.90779 2.91229 2.99372 3.11787 3.12916 3.16432 3.19094 3.24512 3.30713 3.40372 3.61166 3.79714 4.05044 5.04104 5.05527 5.12603 5.18917 5.54232 5.86885 11.83058 23.42981 23.83585 49.92562 49.97785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O C H H H I C H -0.484846 -0.375400 -0.716352 0.319920 0.343633 0.322374 -0.551820 -0.002789 0.145280 -1.00000 -1.61781280e+00 -3.60911247e-01 -3.91172475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1121 -0.9173 -9.9426 10.7984 -56.6442 -57.5863 -98.5663 4.6146 -11.1885 10.0301 14.2881 13.3460 -27.6341 4.6146 -11.1885 10.0301 -184.2873 8.7203 -538.3103 -58.2230 12.6521 -115.8913 -119.2502 53.7806 -114.7207 11.1564 -564.2340 -363.9763 -3780.7514 73.7282 -411.1989 70.8715 320.9189 -690.6603 487.1093 -150.0520 -654.4473 -579.5513 118.9048 -151.5710 82.1385 0 -240.6639805 2.135E-9 5.417E-6 10.6228321,9.9224197,-20.5452518,3.4308657,-8.318396,7.4571479 C01 [X(C2H4I1O2)] 0.519037 0.1993651 -2.2316153 -0.000011318 -0.000005775 0.000003288 -0.000001582 0.000004351 -0.000001755 0.000004542 0.000000433 -0.000000446 0.000004049 0.000007200 -0.000002345 -0.000000307 -0.000003244 0.000001114 0.000010522 -0.000001115 -0.000001455 0.000013140 -0.000002784 -0.000000902 -0.000007712 -0.000000579 0.000001318 -0.000011334 0.000001513 0.000001183 182.92467 AuxInfo=1/0/N:8,1,2;3;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;/rA:9O1O1C3HHHI0C3H/rB:;;s3;s3;s3;;s1s2;s8;/rC:;;;;;;;;; Gaussian 16 GINC-KIMIK2049 LMORAN ch3cooh-i-ts_6311+Gd-1_new AM64L-G16RevA.03 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 182.92467 AuxInfo=1/0/N:8,1,2;3;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;/rA:9O1O1C3HHHI0C3H/rB:;;s3;s3;s3;;s1s2;s8;/rC:;;;;;;;;; ch3cooh-i-ts_6311+Gd-1_new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 16 12 1 1 1 127 12 1 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 0 0 0 1 1 1 5 0 1 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-5030.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 3 3 3 3 8 8 3 8 4 5 6 7 9 1.241 2.162 1.2715 1.0754 1.0754 1.0754 2.5955 1.1168 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 A7 A8 A9 A10 A11 A12 A13 3 2 2 2 4 4 4 5 5 6 1 1 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 4 5 6 5 6 7 6 7 7 2 9 9 114.0872 84.7866 88.5555 85.2932 119.8755 119.2747 93.6219 119.554 94.1774 93.5591 128.5766 117.7766 113.6468 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A14 A15 2 2 3 3 7 7 4 4 -1 -2 178.4085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2422 D1 D2 D3 D4 D5 D6 8 8 8 3 3 9 2 2 2 2 2 2 3 3 3 8 8 8 4 5 6 1 9 1 -126.9062 -6.7309 113.0805 0.1434 -179.8829 -179.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.02610 0.00068 0.00613 0.04580 0.04695 0.04816 0.05490 0.06770 0.06974 0.07214 0.07316 0.10409 0.12402 0.14501 0.24900 0.31609 0.38099 0.38383 0.38485 0.51290 0.74927 R2 R7 A3 A9 A7 1 -0.67316 0.59282 0.19065 -0.17993 -0.17379 A10 A4 A2 A12 A8 Angle between quadratic step and forces= 75.93 degrees. 1 2 0.00001757 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 2.34511 4.08550 2.40278 2.03230 2.03225 2.03229 4.90485 2.11050 1.99120 1.47981 1.54558 1.48865 2.09222 2.08174 1.63401 2.08661 1.64371 1.63291 2.24409 2.05559 1.98351 3.11382 3.18073 -2.21493 -0.11748 1.97363 0.00250 -3.13955 -3.14113 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 0.00000 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 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00000 2.34511 4.08549 2.40278 2.03230 2.03225 2.03229 4.90486 2.11050 1.99120 1.47982 1.54559 1.48864 2.09222 2.08173 1.63400 2.08661 1.64370 1.63292 2.24409 2.05559 1.98351 3.11382 3.18073 -2.21496 -0.11751 1.97360 0.00253 -3.13952 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.087019e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 3 3 3 3 8 8 3 8 4 5 6 7 9 1.241 2.162 1.2715 1.0754 1.0754 1.0754 2.5955 1.1168 -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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 3 2 2 2 4 4 4 5 5 6 1 1 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 4 5 6 5 6 7 6 7 7 2 9 9 114.0872 84.7866 88.5555 85.2932 119.8755 119.2747 93.6219 119.554 94.1774 93.5591 128.5766 117.7766 113.6468 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A14 2 3 7 4 -1 178.4085 -DE/DX|=|0.0 D1 D2 D3 D4 D5 8 8 8 3 3 2 2 2 2 2 3 3 3 8 8 4 5 6 1 9 -126.9062 -6.7309 113.0805 0.1434 -179.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0061202501 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.263747 0.000000 3.094890 2.161952 0.000000 3.637206 2.325529 1.075445 0.000000 2.405653 2.390260 1.075420 1.861535 0.000000 3.502712 2.334318 1.075442 1.855878 1.858501 0.000000 5.274780 4.756136 2.595537 2.871597 2.880972 2.870531 0.000000 1.240976 1.271495 2.921394 3.265005 2.658393 3.192714 5.427747 0.000000 2.019680 2.000789 3.968615 4.201178 3.773688 4.147329 6.516468 1.116828 0.000000 10.8987801 0.5718387 0.5453658 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 3326 LenC2= 904 LenP2D= 2717. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 1.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -240.663980476293 -240.663980476 1 2.315741180217e+02 -8.504427752384e+02 2.367256986345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 370156627 LenY= 370141545 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. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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-08 RMS, and 1.0D-07 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. Defaulting to unpruned grid for atomic number 53. 2753 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=26807832. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 6.40D-15 3.33D-09 XBig12= 1.83D+02 1.00D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.40D-15 3.33D-09 XBig12= 1.73D+01 1.49D+00. 27 vectors produced by pass 2 Test12= 6.40D-15 3.33D-09 XBig12= 1.88D-01 1.13D-01. 27 vectors produced by pass 3 Test12= 6.40D-15 3.33D-09 XBig12= 7.31D-04 4.18D-03. 27 vectors produced by pass 4 Test12= 6.40D-15 3.33D-09 XBig12= 1.31D-06 2.16D-04. 19 vectors produced by pass 5 Test12= 6.40D-15 3.33D-09 XBig12= 1.94D-09 8.25D-06. 9 vectors produced by pass 6 Test12= 6.40D-15 3.33D-09 XBig12= 2.09D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 6.40D-15 3.33D-09 XBig12= 3.97D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 166 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.965 -9.270 87.417 -5.094 -40.668 210.450 86.494 -12.397 92.133 -12.119 -32.965 211.583 (Enter /mnt/data/applications/G16/g16/l716.exe) PT889.900S 2021-11-10T19:34:05.000+01:00 -0.93670 -0.69074 -0.60115 -0.53344 -0.44399 -0.42613 -0.41813 -0.39776 -0.37944 -0.28471 -0.25221 -0.23721 -0.22638 -0.22628 -0.21734 -0.02815 0.02971 0.04448 0.04961 0.05662 0.06244 0.06328 0.07519 0.08198 0.09962 0.10609 0.11745 0.15356 0.16536 0.16751 0.20970 0.22219 0.23221 0.23433 0.25168 0.26884 0.30135 0.31778 0.32920 0.35181 0.40207 0.41587 0.43208 0.44085 0.47053 0.47124 0.48249 0.52845 0.53120 0.54202 0.56110 0.58838 0.59101 0.59363 0.63290 0.65103 0.69209 0.70126 0.75578 0.81756 0.89180 0.97105 1.07902 1.10590 1.14023 1.14327 1.16150 1.22157 1.31148 1.34895 1.36302 1.42454 1.45411 1.54588 1.56618 1.62747 1.63972 1.74414 1.88878 1.95236 2.39649 2.40639 2.43012 2.57127 2.61867 2.85773 2.86856 2.90779 2.91229 2.99372 3.11787 3.12916 3.16432 3.19094 3.24512 3.30713 3.40372 3.61166 3.79714 4.05044 5.04104 5.05527 5.12603 5.18917 5.54232 5.86885 11.83058 23.42981 23.83585 49.92562 49.97785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O C H H H I C H -0.484846 -0.375400 -0.716351 0.319920 0.343633 0.322374 -0.551820 -0.002789 0.145280 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 8 O O C I C -0.484846 -0.375400 0.269576 -0.551820 0.142491 -1.00000 -1.61781268e+00 -3.60911019e-01 -3.91172542e+00 7.69654050e+01 -9.27018492e+00 8.74174876e+01 -5.09429419e+00 -4.06679972e+01 2.10450335e+02 -422.3695 -14.0910 0.0005 0.0006 0.0009 9.8462 20.8881 60.7545 82.6478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -422.3691 60.3971 82.3069 118.9002 178.1835 232.3530 236.8023 758.7503 948.4714 953.9501 1051.0217 1069.4120 1323.5581 1390.1211 1398.4923 1402.4871 1619.7359 2822.0003 3161.2629 3360.2326 3364.8887 11.1002 1.0937 9.0257 2.3465 7.7288 3.5853 5.0643 10.4091 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