Gaussian 16 GINC-GM-HPC2-COMP003 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 23-Feb-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 1 1 9 9 19 (6D, 7F) 6-31G(d,p) 0 0 OH[O(Cl)] OH[O(Cl)] RwB97XD 6-31G(d,p) FOpt #p opt freq wb97xd 6-31G(d,p) scrf=(smd,solvent=1,4-dioxane) 35.453 -1 1 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/jc1351b/gaussian/218979/Gau-53865.inp" -scrdir="/scratch/jc1351b/gaussian/218979/" chk=cl.chk CPU= 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30 mem=50GB #p opt freq wb97xd 6-31G(d,p) scrf=(smd,solvent=1,4-dioxane) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=31,74=-58/1,2,3 4//1 5/5=2,38=5,53=31/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=31,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 7//1,2,3,16 1/18=20,19=15,26=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 Card Required 1 35 34.9688527 3 -0.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 7 1 1 1 0 3 3 3 AG B1G B2G B3G AU B1U B2U B3U 7 1 1 1 0 3 3 3 AG B1G B2G B3G AU B1U B2U B3U 52 19 0.0000000000 1 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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= 19 RedAO= T EigKep= 1.97D-02 NBF= 7 1 1 1 0 3 3 3 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 1 1 0 3 3 3 Berny optimization. local minimum Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Linear search Grimme-D2 0.0000000000 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; 0 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; 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= 19 19 19 19 19 MxSgAt= 1 MxSgA2= 1. 1 = 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G) Closed 1 1 1 -460.268323255969 -460.284034379534 -0.015711123565 -460.297433477521 -0.013399097987 -460.297440731447 -0.000007253926 -460.297440768965 -0.000000037518 -460.297440768972 -0.000000000007 -460.297440768973 -0.000000000000 -460.297440769 7 4.588556171863e+02 -1.100592104817e+03 1.814407204702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710879116 LenY= 6710878234 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 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT54.700S 2024-02-23T10:36:00.000 -101.47751 -9.34395 -7.08674 -7.08674 -7.08674 -0.65556 -0.19045 -0.19045 -0.19045 0.60158 0.70124 0.70124 0.70124 1.19115 1.19115 1.19115 1.19115 1.19115 4.52732 1-A1G. Mulliken charges: 1 1 Cl -1.000000 -1.00000 1-A1G. 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -15.6402 -15.6402 -15.6402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -19.3012 -19.3012 -19.3012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -6.4337 -6.4337 -6.4337 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -460.2974408 2.426E-9 1.383E-17 0.,0.,0.,0.,0.,0. OH [O(Cl1)] 0. 0. 0. 0.000000000 -0.000000000 -0.000000000 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; Gaussian 16 GINC-GM-HPC2-COMP003 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 0 OH[O(Cl)] RwB97XD 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31G(d,p) Freq 0 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; Title Card Required 1 35 34.9688527 3 14.2400000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "cl.chk" Berny optimization. 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. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -0.000000e+00 Optimization completed. -- Stationary point found. 1 6-31G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 7 1 1 1 0 3 3 3 AG B1G B2G B3G AU B1U B2U B3U 7 1 1 1 0 3 3 3 AG B1G B2G B3G AU B1U B2U B3U 19 52 19 9 9 0.0000000000 1 1 1 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 0.0000000000 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:; 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= 19 RedAO= T EigKep= 1.97D-02 NBF= 7 1 1 1 0 3 3 3 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 1 1 0 3 3 3 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= 19 19 19 19 19 MxSgAt= 1 MxSgA2= 1. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G) Closed 1 1 1 -460.297440768973 -460.297440769 1 4.588556171863e+02 -1.100592105256e+03 1.814407209096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710879116 LenY= 6710878234 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= 1. Will process 2 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. 278 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=13790893. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.50D-15 1.67D-08 XBig12= 1.48D+00 9.04D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.50D-15 1.67D-08 XBig12= 1.25D-01 2.14D-01. 3 vectors produced by pass 2 Test12= 1.50D-15 1.67D-08 XBig12= 2.36D-04 1.40D-02. 3 vectors produced by pass 3 Test12= 1.50D-15 1.67D-08 XBig12= 1.52D-07 2.20D-04. 3 vectors produced by pass 4 Test12= 1.50D-15 1.67D-08 XBig12= 2.96D-11 4.95D-06. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 15 with 3 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.649 0.000 6.649 -0.000 0.000 6.649 6.286 -0.000 6.286 -0.000 -0.000 6.286 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT88.200S 2024-02-23T10:36:08.000 -101.47751 -9.34395 -7.08674 -7.08674 -7.08674 -0.65556 -0.19045 -0.19045 -0.19045 0.60158 0.70124 0.70124 0.70124 1.19115 1.19115 1.19115 1.19115 1.19115 4.52732 1-A1G. Mulliken charges: 1 1 Cl -1.000000 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 -1.00000 1-A1G. 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.64935513e+00 2.38597858e-17 6.64935513e+00 -1.11874615e-18 2.68362158e-17 6.64935513e+00 0.0094 0.0094 0.0094 298.150 1.00000 1 17 34.96885 34.96885 0.0 0.000000 0.001416 0.002360 -0.015023 -460.297441 -460.296024 -460.295080 -460.312464 0.889 2.981 36.586 0.000 0.000 0.000 0.889 2.981 36.586 0.000 0.000 0.000 0.000 0.000 0.000 0.812786e+07 6.909976 15.910808 0.812786e+07 6.909976 15.910808 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.812786e+07 6.909976 15.910808 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -15.6402 -15.6402 -15.6402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -19.3012 -19.3012 -19.3012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -6.4337 -6.4337 -6.4337 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -460.2974408 0.0 1.533E-16 0.0014163 0.,0.,0.,0.,0.,0. OH [O(Cl1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 6.6493551|0.|6.6493551|0.|0.|6.6493551 -0.000000000 0.000000000 -0.000000000 35.453 AuxInfo=1/0/N:1/rA:1Cl0/rB:/rC:;