Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 3 3 5 5 29 (6D, 7F) 6-31+G(d,p) 2 2 C2V[C2(O),SGV(H2)] C2V[C2(O),SGV(H2)] RM06 6-31+G(d,p) FOpt #pM06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 15.9994 0 1 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=water.log chk=water.chk Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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 coments 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 1 1 2 3 0.9634 0.9634 estimate D2E/DX2|estimate D2E/DX2 A1 2 1 3 104.9231 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 14 2 5 8 A1 A2 B1 B2 14 2 5 8 A1 A2 B1 B2 46 29 9.1351568393 2 2.25e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 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= 29 RedAO= T EigKep= 1.73D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 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. 0.16000 0.54755 0.54755 Linear search 1 2 0.00002338 0.00000000 0.00000000 0.00000000 R1 R2 A1 1.82050 1.82050 1.83125 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00003 0.00003 -0.00004 1.82053 1.82053 1.83121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000014 0.000033 0.000023 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.621696e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9634 0.9634 -DE/DX = 0.0|-DE/DX = 0.0 1 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; 0.000000 0.963368 0.000000 0.963368 1.527794 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,.7639,-.4696;0,-.7639,-.4696; 819.4259910 429.6674475 281.8689644 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; 0.000000 0.963368 0.000000 0.963368 1.527794 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,.7639,-.4696;0,-.7639,-.4696; 819.4259910 429.6674475 281.8689644 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= 3 MxSgA2= 3. 1 = 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1) Closed 1 1 1 -76.3488305096727 -76.3622928716042 -0.013462361932 -76.4061283282471 -0.043835456643 -76.4061888725593 -0.000060544312 -76.4061905048194 -0.000001632260 -76.4061905950748 -0.000000090255 -76.4061905952884 -0.000000000214 -76.4061905952890 -0.000000000001 -76.4061905953 8 7.570567536497e+01 -1.986337952681e+02 3.738677246856e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572833186 LenY= 1572831904 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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT23S 2025-01-22T17:16:25.000 -19.25098 -1.04592 -0.54982 -0.41520 -0.33994 0.04630 0.10248 0.12517 0.14073 0.20441 0.23783 0.91075 1.00602 1.07233 1.11205 1.11977 1.21468 1.52417 1.54443 1.64590 2.23864 2.25902 2.50711 2.64081 2.66069 3.02687 3.31058 3.50674 3.94146 1-A1. Mulliken charges: 1 1 2 3 O H H -0.799506 0.399753 0.399753 -0.00000 1-A1. -6.26934381e-17 0.00000000e+00 -9.78964781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -2.4883 2.4883 -7.8272 -4.1991 -6.3896 0.0000 0.0000 -0.0000 -1.6886 1.9395 -0.2510 0.0000 0.0000 -0.0000 0.0000 0.0000 -1.9773 -0.0000 0.0000 -0.5753 -0.0000 0.0000 -1.6344 -0.0000 -7.6976 -5.9428 -7.7771 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -2.5736 -2.6357 -1.9313 -0.0000 0.0000 0.0000 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1) 0 1-A1 -76.4061906 4.219E-9 1.198E-5 -1.2554009,1.4420044,-0.1866035,0.,0.,0. C02V [C2(O1),SGV(H2)] 0. 0. -0.9789648 0.000000000 -0.000000000 0.000026441 -0.000000000 -0.000011035 -0.000013220 -0.000000000 0.000011035 -0.000013220 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 2 C2V[C2(O),SGV(H2)] RM06 6-31+G(d,p) Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/6-31+G(d,p) Freq 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; coments Redundant internal coordinates found in file. (old form). 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 5.6000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "water.chk" Berny optimization. R1 R2 1 1 2 3 0.9634 0.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 3 104.9231 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. 0.14719 0.54927 0.56095 R1 R2 A1 1.82050 1.82050 1.83125 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 1.82053 1.82053 1.83120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000014 0.000041 0.000030 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.620479e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9634 0.9634 -DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 14 2 5 8 A1 A2 B1 B2 14 2 5 8 A1 A2 B1 B2 29 46 29 5 5 9.1351568393 3 3 2 2.25e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 0.963368 0.000000 0.963368 1.527794 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,.7639,-.4696;0,-.7639,-.4696; 819.4259910 429.6674475 281.8689644 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= 29 RedAO= T EigKep= 1.73D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 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= 3 MxSgA2= 3. 1 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1) Closed 1 1 1 -76.4061905952889 -76.4061905953 1 7.570567519320e+01 -1.986337951971e+02 3.738677256925e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572833186 LenY= 1572831904 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= 3. Will process 4 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 895 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=10429913. 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= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.33D-15 1.11D-08 XBig12= 2.95D+00 1.35D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.33D-15 1.11D-08 XBig12= 2.86D-01 2.00D-01. 9 vectors produced by pass 2 Test12= 1.33D-15 1.11D-08 XBig12= 4.00D-03 2.52D-02. 9 vectors produced by pass 3 Test12= 1.33D-15 1.11D-08 XBig12= 1.31D-05 1.37D-03. 9 vectors produced by pass 4 Test12= 1.33D-15 1.11D-08 XBig12= 5.53D-08 9.05D-05. 4 vectors produced by pass 5 Test12= 1.33D-15 1.11D-08 XBig12= 1.49D-10 5.08D-06. 2 vectors produced by pass 6 Test12= 1.33D-15 1.11D-08 XBig12= 8.91D-14 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 1.98D-16 Solved reduced A of dimension 51 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 7.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.927 0.000 8.120 0.000 -0.000 6.774 6.501 0.000 8.829 0.000 0.000 6.985 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT43S 2025-01-22T17:16:30.000 -19.25098 -1.04592 -0.54982 -0.41520 -0.33994 0.04630 0.10248 0.12517 0.14073 0.20441 0.23783 0.91075 1.00602 1.07233 1.11205 1.11977 1.21468 1.52417 1.54443 1.64590 2.23864 2.25902 2.50711 2.64081 2.66069 3.02687 3.31058 3.50674 3.94146 1-A1. Mulliken charges: 1 1 2 3 O H H -0.799506 0.399753 0.399753 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 -0.00000 1-A1. -6.26934366e-17 2.40350293e-17 -9.78964770e-01 6.92663036e+00 7.03827303e-12 8.12028146e+00 4.57974961e-11 -1.01608999e-11 6.77389200e+00 -170.3204 -114.7969 -110.3781 0.0002 0.0010 0.0020 1590.6243 3863.2765 3983.0985 1 2 3 A1 A1 B2 1590.6243 3863.2765 3983.0965 1.0820 1.0458 1.0823 1.6129 9.1961 10.1165 132.0021 38.9300 147.7775 -0.00 0.00 -0.07 0.00 0.43 0.56 0.00 -0.43 0.56 0.00 0.00 0.05 0.00 0.58 -0.40 -0.00 -0.58 -0.40 -0.00 -0.07 0.00 0.00 0.56 -0.43 0.00 0.56 0.43 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.20245 4.20032 6.40277 0.0 0.0 1.0 1.0 0.0 -0.0 -0.0 1.0 0.0 asymmetric 2 39.32625 20.62079 13.52758 819.42599 429.66745 281.86896 56445.8 2288.55 5558.39 5730.79 0.021499 0.024335 0.025279 0.003852 -76.384692 -76.381856 -76.380911 -76.402339 15.270 6.016 45.097 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 10.481 13.493 0.054 0.008 0.169109e-01 -1.771834 -4.079798 0.130930e+09 8.117040 18.690175 0.129220e-09 -9.888672 -22.769508 0.100046e+01 0.000202 0.000464 0.100000e+01 0.000000 0.000000 0.300431e+07 6.477745 14.915559 0.435605e+02 1.639093 3.774152 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -2.4883 2.4883 -7.8272 -4.1991 -6.3896 0.0000 0.0000 -0.0000 -1.6886 1.9395 -0.2510 0.0000 0.0000 -0.0000 0.0000 -0.0000 -1.9773 -0.0000 -0.0000 -0.5753 -0.0000 -0.0000 -1.6344 -0.0000 -7.6976 -5.9428 -7.7771 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -2.5736 -2.6357 -1.9313 0.0000 0.0000 0.0000 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1) 0 1-A1 -76.4061906 5.711E-10 1.198E-5 0.0214991 0.024335 -76.3818556 -76.3809114 -76.4023385 -1.2554009,1.4420044,-0.1866035,0.,0.,0. C02V [C2(O1),SGV(H2)] 0. 0. -0.9789648 -0.8826473 0. 0. 0. -0.7261717 0. 0. 0. -0.5554005 0.4413236 0. 0. 0. 0.3630859 -0.0389696 0. -0.0608376 0.2777003 0.4413236 0. 0. 0. 0.3630859 0.0389696 0. 0.0608376 0.2777003 6.9266304|0.|8.1202815|0.|0.|6.773892 0.000000000 0.000000000 0.000026437 0.000000000 -0.000011032 -0.000013219 -0.000000000 0.000011032 -0.000013219 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 C2V[C2(O),SGV(H2)] RM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; chk=water.chk Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 5.6000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "water.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 26 5 9 15 A1 A2 B1 B2 23 5 9 15 A1 A2 B1 B2 52 72 55 5 5 9.1351568393 3 3 2 2.25e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 0.963368 0.000000 0.963368 1.527794 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,.7639,-.4696;0,-.7639,-.4696; 819.4259910 429.6674475 281.8689644 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= 52 RedAO= T EigKep= 9.60D-04 NBF= 23 5 9 15 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 9 15 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= 55 55 55 55 55 MxSgAt= 3 MxSgA2= 3. 1 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(A2)|(A2)|(A2)|(A2)|(A2)|(B1)|(B1)|(B1)|(B1)|(B1)|(B1)|(B1)|(B1)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2) Closed 1 1 1 -76.4206788150654 -76.4292851626553 -0.008606347590 -76.4292784102925 0.000006752363 -76.4293497375814 -0.000071327289 -76.4293575283861 -0.000007790805 -76.4293575496747 -0.000000021289 -76.4293575506569 -0.000000000982 -76.4293575506607 -0.000000000004 -76.4293575507 8 7.621217479379e+01 -1.992424015282e+02 3.746571234445e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572600204 LenY= 1572596738 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. PT16.400S 2025-01-22T17:16:33.000 -19.21588 -1.04374 -0.55012 -0.41724 -0.34086 -0.03815 0.00194 0.11465 0.13140 0.13667 0.13953 0.20285 0.20447 0.46316 0.50445 0.59816 0.62456 0.67106 0.84282 0.84593 0.95861 0.97986 0.98041 1.10219 1.13902 1.16677 1.27606 1.40468 1.55740 1.71261 2.61803 2.64916 3.05618 3.06304 3.15784 3.36203 3.41306 3.74695 3.98797 4.08119 4.23099 4.57065 4.77502 5.02937 5.57518 6.24525 14.39946 14.43938 14.46493 14.58586 14.99003 49.90261 1-A1. Mulliken charges: 1 1 2 3 O H H -0.618930 0.309465 0.309465 -0.00000 1-A1. -0.0000 -0.0000 -2.2217 2.2217 -7.7948 -4.2281 -6.3480 0.0000 0.0000 -0.0000 -1.6712 1.8956 -0.2244 0.0000 0.0000 -0.0000 0.0000 0.0000 -1.5311 -0.0000 -0.0000 -0.3983 0.0000 -0.0000 -1.5637 -0.0000 -7.4667 -6.0770 -7.6175 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -2.5871 -2.5715 -1.9235 0.0000 0.0000 0.0000 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1) GINC-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A1 HF=-76.4293576 RMSD=5.051e-09 Dipole=0.,0.,-0.8741 Quadrupole=-1.2424909,1.409314,-0.1668231,0.,0.,0. PG=C02V [C2(O1),SGV(H2)] 0 0. 0. 0.117395 0 0. -0.763897 -0.469579 0 0. 0.763897 -0.469579 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 C2V[C2(O),SGV(H2)] RM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=readgeom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; chk=water.chk Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 5.6000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "water.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 26 5 9 15 A1 A2 B1 B2 23 5 9 15 A1 A2 B1 B2 52 72 55 5 5 9.1351568393 3 3 2 2.25e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 0.963368 0.000000 0.963368 1.527794 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,.7639,-.4696;0,-.7639,-.4696; 819.4259910 429.6674475 281.8689644 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= 52 RedAO= T EigKep= 9.60D-04 NBF= 23 5 9 15 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 9 15 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= 55 55 55 55 55 MxSgAt= 3 MxSgA2= 3. 1 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1) Closed 1 1 1 -76.4306780369430 -76.4314921120364 -0.000814075093 -76.4314840605008 0.000008051536 -76.4316888945377 -0.000204834037 -76.4316890211766 -0.000000126639 -76.4316890257859 -0.000000004609 -76.4316890259175 -0.000000000132 -76.4316890259197 -0.000000000002 -76.4316890259 8 7.618399897691e+01 -1.991390095301e+02 3.738816468799e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572600204 LenY= 1572596738 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. PT16.500S 2025-01-22T17:16:35.000 -19.62744 -1.13518 -0.61036 -0.48037 -0.40471 0.00145 0.04108 0.15981 0.17118 0.17749 0.18685 0.24122 0.24691 0.53844 0.57656 0.65558 0.67714 0.72636 0.92130 0.92185 1.04235 1.04664 1.05229 1.16881 1.20695 1.23248 1.34175 1.46121 1.64358 1.76726 2.66726 2.71543 3.13002 3.13371 3.23047 3.42251 3.48079 3.77166 4.02267 4.10815 4.25840 4.60602 4.84016 5.13052 5.65425 6.27120 14.29399 14.31190 14.36013 14.47467 14.86891 50.05864 1-A1. Mulliken charges: 1 1 2 3 O H H -0.506570 0.253285 0.253285 -0.00000 1-A1. -0.0000 0.0000 -2.2118 2.2118 -7.7841 -4.2603 -6.3582 0.0000 0.0000 0.0000 -1.6499 1.8739 -0.2240 0.0000 0.0000 0.0000 0.0000 -0.0000 -1.5249 -0.0000 0.0000 -0.3917 0.0000 0.0000 -1.5742 -0.0000 -7.3087 -6.1115 -7.5923 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -2.5667 -2.5409 -1.9182 0.0000 0.0000 0.0000 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1) GINC-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A1 HF=-76.431689 RMSD=2.641e-09 Dipole=0.,0.,-0.8702071 Quadrupole=-1.2266721,1.3931907,-0.1665186,0.,0.,0. PG=C02V [C2(O1),SGV(H2)] 0 0. 0. 0.117395 0 0. -0.763897 -0.469579 0 0. 0.763897 -0.469579 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 C2V[C2(O),SGV(H2)] RPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,-.7639,-.4696;0,.7639,-.4696; chk=water.chk Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalD 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 5.6000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "water.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 26 5 9 15 A1 A2 B1 B2 23 5 9 15 A1 A2 B1 B2 52 72 55 5 5 9.1351568393 3 3 2 2.25e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0002768634 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 0.963368 0.000000 0.963368 1.527794 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,.1174;0,.7639,-.4696;0,-.7639,-.4696; 819.4259910 429.6674475 281.8689644 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= 52 RedAO= T EigKep= 9.60D-04 NBF= 23 5 9 15 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 9 15 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= 55 55 55 55 55 MxSgAt= 3 MxSgA2= 3. 1 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1) Closed 1 1 1 -76.3828954661467 -76.3830814014226 -0.000185935276 -76.3832677548179 -0.000186353395 -76.3832753386119 -0.000007583794 -76.3832753723716 -0.000000033760 -76.3832753735245 -0.000000001153 -76.3832753735512 -0.000000000027 -76.3832753736 7 7.612946565464e+01 -1.990900657153e+02 3.744244471111e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572600204 LenY= 1572596738 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. PT14.300S 2025-01-22T17:16:37.000 -19.20976 -1.04453 -0.55093 -0.41495 -0.33709 -0.00076 0.04981 0.14923 0.15819 0.16372 0.17383 0.22842 0.23824 0.51406 0.55114 0.62089 0.64196 0.68972 0.89154 0.90033 0.99942 1.01780 1.02048 1.14077 1.17737 1.20230 1.31138 1.42937 1.61435 1.73946 2.66896 2.71727 3.08873 3.09912 3.18497 3.39954 3.43762 3.78178 4.02084 4.11032 4.26064 4.60839 4.81695 5.05494 5.60859 6.27478 14.36965 14.39247 14.43619 14.55730 14.96351 50.07893 1-A1. Mulliken charges: 1 1 2 3 O H H -0.484565 0.242283 0.242283 0.00000 1-A1. -0.0000 -0.0000 -2.1889 2.1889 -7.8222 -4.2695 -6.3790 0.0000 0.0000 0.0000 -1.6653 1.8874 -0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 -1.5131 -0.0000 0.0000 -0.3943 0.0000 0.0000 -1.5553 -0.0000 -7.5364 -6.1591 -7.7127 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -2.6119 -2.5985 -1.9502 0.0000 0.0000 0.0000 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1) GINC-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A1 HF=-76.3832754 RMSD=8.833e-09 Dipole=0.,0.,-0.8611945 Quadrupole=-1.2381109,1.4032335,-0.1651226,0.,0.,0. PG=C02V [C2(O1),SGV(H2)] 0 0. 0. 0.117395 0 0. -0.763897 -0.469579 0 0. 0.763897 -0.469579