Gaussian 16 GINC-GATCHAN79 IROCA Cl ES64L-G16RevA.03 9-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 0 0 OH[O(Cl)] OH[O(Cl)] RB3LYP Gen FOpt #P b3lyp/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt freq 35.453 -1 1 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1405939.1.mitjana.q/Gau-3254.inp" -scrdir="/sgetmp/1405939.1.mitjana.q/" chk=/users/iroca/tfm/ligands/chlorido/cl-.chk nproc=16 #P b3lyp/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 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=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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=1,40=1/1,7 99/9=1/99 Cl 1 35 34.9688527 3 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. 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 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 66 NPrTT= 254 LenC2= 67 LenP2D= 254. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 27 RedAO= T EigKep= 4.79D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 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 |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 (5D, 7F) 1 S 5 1.00 1.0449827566e+04 1.5717365221e+03 3.5712065523e+02 1.0025185935e+02 3.0812727554e+01 1.9708362484e-03 1.4754727977e-02 6.6679112875e-02 1.7228924084e-01 1.5883786100e-01 S 3 1.00 5.1923789434e+01 5.7045760975e+00 2.3508376809e+00 -1.0009298909e-01 6.0841752753e-01 5.4352153355e-01 S 1 1.00 4.4605124672e-01 1.0000000000e+00 S 1 1.00 1.6848856190e-01 1.0000000000e+00 S 1 1.00 5.5344229413e-02 1.0000000000e+00 P 5 1.00 3.0766790569e+02 7.2102015515e+01 2.2532680262e+01 7.8991765444e+00 2.8767268321e+00 -8.7801484118e-03 -6.3563355471e-02 -2.4016428276e-01 -4.7798866557e-01 -3.8515850005e-01 P 1 1.00 7.7459363955e-01 1.0000000000e+00 P 1 1.00 2.1037699698e-01 1.0000000000e+00 P 1 1.00 5.0046271086e-02 1.0000000000e+00 D 1 1.00 6.5000000000e-01 1.0000000000e+00 D 1 1.00 1.2284803390e-01 1.0000000000e+00 1 17 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=141 1 1 1 1.00e+00 60 F Grimme-D3(BJ) 0.0000000000 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/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= 29 29 29 29 29 MxSgAt= 1 MxSgA2= 1. 1 = 5.00D-02 ExpMax= 1.04D+04 ExpMxC= 1.57D+03 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 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U) Closed 1 0 1 -460.126144115534 -460.135566211886 -0.009422096351 -460.154327817054 -0.018761605169 -460.154333298823 -0.000005481769 -460.154333613300 -0.000000314477 -460.154333672939 -0.000000059639 -460.154333672838 0.000000000101 -460.154333673094 -0.000000000256 -460.154333673094 -0.000000000000 -460.154333673 9 4.590280892945e+02 -1.099775033755e+03 1.805926107870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 39304344 LenY= 39303062 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT10.400S Mon Jun 9 17:06:38 2025 -101.19598 -9.14640 -6.90917 -6.90917 -6.90917 -0.48160 -0.03023 -0.03023 -0.03023 0.23882 0.27245 0.27245 0.27245 0.45005 0.45005 0.45005 0.45005 0.45005 0.97182 1.23876 1.23876 1.23876 1.23876 1.23876 1.28340 1.28340 1.28340 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 -17.8814 -17.8814 -17.8814 -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 -34.9414 -34.9414 -34.9414 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -11.6471 -11.6471 -11.6471 0.0000 -0.0000 -0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -460.1543337 2.319E-10 0.0 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:1nCl0/rB:/rC:; Gaussian 16 GINC-GATCHAN79 IROCA Cl ES64L-G16RevA.03 0 OH[O(Cl)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; Cl 1 35 34.9688527 3 14.2400000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/ligands/chlorido/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 Grimme-D3(BJ) 0.0000000000 Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/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 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 66 NPrTT= 254 LenC2= 67 LenP2D= 254. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 27 RedAO= T EigKep= 4.79D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 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= 29 29 29 29 29 MxSgAt= 1 MxSgA2= 1. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U) Closed 1 1 1 -460.154333673094 -460.154333673 1 4.590280892945e+02 -1.099775033674e+03 1.805926107066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 39304344 LenY= 39303062 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 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. 292 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=13817550. 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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 39321600 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= 2.70D-15 1.67D-08 XBig12= 2.41D+01 3.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.70D-15 1.67D-08 XBig12= 2.67D+00 1.07D+00. 3 vectors produced by pass 2 Test12= 2.70D-15 1.67D-08 XBig12= 3.47D-02 8.23D-02. 3 vectors produced by pass 3 Test12= 2.70D-15 1.67D-08 XBig12= 6.24D-05 5.74D-03. 3 vectors produced by pass 4 Test12= 2.70D-15 1.67D-08 XBig12= 5.67D-09 4.47D-05. 3 vectors produced by pass 5 Test12= 2.70D-15 1.67D-08 XBig12= 1.02D-12 5.58D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 18 with 3 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 29.396 0.000 29.396 0.000 0.000 29.396 38.449 -0.000 38.449 -0.000 -0.000 38.449 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT12.600S Mon Jun 9 17:06:39 2025 -101.19598 -9.14640 -6.90917 -6.90917 -6.90917 -0.48160 -0.03023 -0.03023 -0.03023 0.23882 0.27245 0.27245 0.27245 0.45005 0.45005 0.45005 0.45005 0.45005 0.97182 1.23876 1.23876 1.23876 1.23876 1.23876 1.28340 1.28340 1.28340 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 2.93955010e+01 2.35948949e-12 2.93955010e+01 5.61200972e-19 1.40170599e-19 2.93955010e+01 0.0000 0.0000 0.0000 298.150 1.00000 1 17 34.96885 34.96885 0.0 0.000000 0.001416 0.002360 -0.015023 -460.154334 -460.152917 -460.151973 -460.169356 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 -17.8814 -17.8814 -17.8814 -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 -34.9414 -34.9414 -34.9414 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -11.6471 -11.6471 -11.6471 0.0000 -0.0000 -0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -460.1543337 0.0 0.0 0.0014163 0.,0.,0.,0.,0.,0. OH [O(Cl1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 29.395501|0.|29.395501|0.|0.|29.395501 -0.000000000 -0.000000000 -0.000000000 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:;