Gaussian 16 29-Apr-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 1 1 9 9 54 (5D, 7F) CBSB3** 0 OH[O(Cl)] RMN15 6-311G(2df,2p) SP #P MN15/6-311G(2df,2p) sp IOP(3/74=-73) IOP(3/5=12) 35.453 -1 1 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:-3.4814,0,-.0001; g16 Output=cl.log nproc=4 mem = 6GB chk=Cl.chk #P MN15/6-311G(2df,2p) sp IOP(3/74=-73) IOP(3/5=12) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=12,6=6,7=204,11=2,25=1,30=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Cl 1 35 34.9688527 3 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 16 3 3 3 2 12 12 12 AG B1G B2G B3G AU B1U B2U B3U 13 3 3 3 2 10 10 10 AG B1G B2G B3G AU B1U B2U B3U 85 63 0.0000000000 1 1.00e+00 60 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 54 RedAO= T EigKep= 3.40D-02 NBF= 13 3 3 3 2 10 10 10 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 3 3 2 10 10 10 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:-3.4814,0,-.0001; 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= 63 63 63 63 63 MxSgAt= 1 MxSgA2= 1. 1 = 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 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)|(T1U)|(T1U)|(T1U)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G) Closed 1 1 1 -460.159557369800 -460.171885476685 -0.012328106885 -460.199804604910 -0.027919128225 -460.201927430946 -0.002122826036 -460.202021571107 -0.000094140160 -460.202027656709 -0.000006085602 -460.202027842998 -0.000000186290 -460.202027844100 -0.000000001102 -460.202027844103 -0.000000000003 -460.202027844 9 4.586020110177e+02 -1.099753489803e+03 1.809494509410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 805306368 LenX= 805141416 LenY= 805137006 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. PT2.800S 2025-04-29T03:43:04.000 -100.07856 -8.87744 -6.89335 -6.89335 -6.89335 -0.50887 -0.06421 -0.06421 -0.06421 0.25786 0.28274 0.28274 0.28274 0.58866 0.58866 0.58866 0.58866 0.58866 0.73041 0.73041 0.73041 1.14656 1.41213 1.41213 1.41213 1.41213 1.41213 1.44272 1.44272 1.44272 1.44272 1.44272 1.44272 1.44272 2.51121 2.51121 2.51121 4.54809 4.54809 4.54809 4.54809 4.54809 4.54809 4.54809 5.35475 5.35475 5.35475 5.35475 5.35475 9.76573 25.43652 25.43652 25.43652 208.32805 1-A1G. Mulliken charges: 1 1 Cl -1.000000 -1.00000 1-A1G. 0.0000 0.0000 0.0000 0.0000 -17.3386 -17.3386 -17.3386 -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 -29.3538 -29.3538 -29.3538 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -9.7846 -9.7846 -9.7846 0.0000 -0.0000 -0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) GINC-LOGIN2 RESH000497 2025-04-29T00:00:00.000 0 Cl -1 1 Version=ES64L-G16RevC.02 State=1-A1G HF=-460.2020278 RMSD=8.558e-09 Dipole=0.,0.,0. Quadrupole=0.,0.,0.,0.,0.,0. PG=OH [O(Cl1)] 0 -3.481427 0. -0.000109