Gaussian 16 GINC-BORG016 MSIDRO Title ES64L-G16RevB.01 8-Aug-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 1 1 D*H[C*(H.H)] D*H[C*(H.H)] RB3LYP Gen FOpt #p opt freq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 0.0 0 1 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.9524,.1201,1.293;.6248,-.1903,1.7468; /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/68561/Gau-2232626.inp" -scrdir="/tmp/jobs/msidro/68561/" nprocshared=32 mem=128GB #p opt freq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(S 1/18=20,19=15,26=3,38=1,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 1 1 1.0078250 1.0078250 1 1 -0.0000000 -0.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Berny optimization. R1 1 2 0.64 estimate|D2E/DX2 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. One-electron integral symmetry used in STVInt NBasis= 10 RedAO= T EigKep= 5.31D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.38815 R1 1.40529 -0.00016 -0.00041 0.00000 -0.00041 1.40488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000156 0.000146 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.118150e-08 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 2 6-31g(d,p) 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 2 2 1 4.00e+00 60 F Grimme-D3 -0.0000000072 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.9524,.1201,1.293;.6248,-.1903,1.7468; H2 D*H 8 D2H 8 C2 2 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:0,0,.32;0,0,-.32; 0.0000000 2448.5129766 2448.5129766 -0.44733 0.13847 0.54606 1.14044 1.68046 1.68046 2.57587 2.73985 2.73985 4.86026 1-SGG. -0.0000 0.0000 0.0000 0.0000 -1.8930 -1.8930 -1.4789 -0.0000 -0.0000 0.0000 -0.1380 -0.1380 0.2760 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -1.6703 -1.6703 -2.2780 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.5568 -0.6668 -0.6668 -0.0000 0.0000 0.0000 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.9789,.1452,1.2563;.5982,-.2154,1.7836; H2 D*H 8 D2H 8 C2 2 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:0,0,.3718;0,0,-.3718; 0.0000000 1813.5390537 1813.5390537 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= 10 10 10 10 10 MxSgAt= 2 MxSgA2= 2. 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. One-electron integral symmetry used in STVInt NBasis= 10 RedAO= T EigKep= 9.70D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 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= 10 10 10 10 10 MxSgAt= 2 MxSgA2= 2. 1 = 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) -5.91645679e-31 6.16297582e-32 0.00000000e+00 1 2 1 1 0.053730979 0.050899476 -0.074425466 -0.053730979 -0.050899476 0.074425466 0.074425466 0.060599573 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -1.17819951536253 -1.17820867997844 -0.000009164616 -1.17820900084144 -0.000000320863 -1.17820900091217 -0.000000000071 -1.17820900091 4 1.141655858796e+00 -3.643305977863e+00 6.111670789351e-01 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179866132 LenY= 17179865250 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT99.700S Fri Aug 8 17:07:20 2025 Mulliken charges: 1 1 2 H H -0.000000 -0.000000 -0.00000 -0.42399 0.11049 0.58442 1.04413 1.68197 1.68197 2.38587 2.62254 2.62254 4.15752 1-SGG. Mulliken charges: 1 1 2 H H -0.000000 -0.000000 -0.00000 1-SGG. -2.46519033e-32 6.16297582e-33 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -2.0311 -2.0311 -1.5068 0.0000 -0.0000 -0.0000 -0.1748 -0.1748 0.3496 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.8791 -1.8791 -2.7727 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.6264 -0.7903 -0.7903 -0.0000 0.0000 0.0000 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) 0 1-SGG -1.178209 1.055E-10 8.986E-5 -0.0277881,-0.0382715,0.0660596,0.0967758,-0.141506,-0.134049 D*H [C*(H1.H1)] 0. 0. 0. -0.000079674 -0.000075476 0.000110361 0.000079674 0.000075476 -0.000110361 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.9789,.1452,1.2563;.5982,-.2154,1.7836; Gaussian 16 GINC-BORG016 MSIDRO Title ES64L-G16RevB.01 1 D*H[C*(H.H)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.9789,.1452,1.2563;.5982,-.2154,1.7836; Title Redundant internal coordinates found in file. (old form). 1 2 1 1 1.0078250 1.0078250 1 1 1.0000000 1.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68561/Gau-2232628.chk" Berny optimization. R1 1 2 0.7436 calculate|D2E/DX2|analytically 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. 0.37769 R1 1.40529 -0.00016 0.00000 -0.00041 -0.00041 1.40488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000156 0.000146 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.206867e-08 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0000000242 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 H2 D*H 8 D2H 8 C2 2 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:0,0,.3718;0,0,-.3718; 0.0000000 1813.5390537 1813.5390537 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. One-electron integral symmetry used in STVInt NBasis= 10 RedAO= T EigKep= 9.70D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 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= 10 10 10 10 10 MxSgAt= 2 MxSgA2= 2. 1 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) Closed 1 1 1 -1.17820900091217 -1.17820900091 1 1.141655858796e+00 -3.643305977224e+00 6.111670782957e-01 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179866132 LenY= 17179865250 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 2. Will process 3 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11 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. Using symmetry in CPHF. 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. 569 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=27488955. 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= 55 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 17179869184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.60D+00 1.89D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 3.56D-02 1.87D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 5.13D-07 7.13D-04. InvSVY: IOpt=1 It= 1 EMax= 2.42D-18 Solved reduced A of dimension 9 with 6 vectors. FullF1: Do perturbations 1 to 6. Isotropic polarizability for W= 0.000000 3.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.602 0.000 0.602 0.000 -0.000 7.888 0.599 0.000 0.599 -0.000 -0.000 7.744 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT68.800S Fri Aug 8 17:07:23 2025 -0.42399 0.11049 0.58442 1.04413 1.68197 1.68197 2.38587 2.62254 2.62254 4.15752 1-SGG. Mulliken charges: 1 1 2 H H -0.000000 -0.000000 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 -0.00000 1-SGG. -7.39557099e-32 1.23259516e-32 -4.40717470e-18 6.01807074e-01 1.16299767e-16 6.01807074e-01 1.12381013e-16 -2.66982903e-16 7.88824904e+00 -0.0001 0.0001 0.0001 109.7414 109.7414 4450.3600 1 SGG 4450.3600 1.0078 11.7605 0.0000 -0.00 -0.00 0.71 0.00 0.00 -0.71 1 1 298.150 1.00000 1 2 1 1 1.00783 1.00783 2.01565 0.00000 0.99515 0.99515 -0.0 0.43801 0.89897 -0.0 0.89897 -0.43801 1.0 0.0 0.0 2 87.03615 26619.1 6403.08 0.010139 0.012499 0.013443 -0.001351 -1.168070 -1.165710 -1.164766 -1.179560 7.843 4.968 31.137 0.000 0.000 0.000 0.889 2.981 28.080 0.592 1.987 3.057 6.362 0.000 0.000 0.418141e+01 0.621323 1.430649 0.192656e+06 5.284782 12.168660 0.217041e-04 -4.663459 -10.738010 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.112480e+06 5.051077 11.630534 0.171279e+01 0.233705 0.538126 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -2.0311 -2.0311 -1.5068 0.0000 -0.0000 -0.0000 -0.1748 -0.1748 0.3496 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.8791 -1.8791 -2.7727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6264 -0.7903 -0.7903 0.0000 0.0000 0.0000 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) 0 1-SGG -1.178209 0.0 8.986E-5 0.0101387 0.0124991 -0.0277881,-0.0382715,0.0660596,0.0967758,-0.141506,-0.134049 D*H [C*(H1.H1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 2.511241|1.808811|2.3152978|-2.6448524|-2.5054746|4.2653244 -0.000079674 -0.000075476 0.000110361 0.000079674 0.000075476 -0.000110361 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.9789,.1452,1.2563;.5982,-.2154,1.7836;