Gaussian 16 GINC-LOCALHOST GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 11-Feb-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 2 2 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd)nosymm 15.9994 -1 1 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4659,.5199,0;.4969,.5762,0; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/hydroxide_anion.log nprocshared=44 mem=120GB chk=OH.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 1 2 0.9644 estimate|D2E/DX2 2 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.47806 -3.81361609e-14 R1 1.83920 -0.00000 -0.00000 -0.00000 -0.00000 1.83920 |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 -1.906465e-14 Optimization completed. -- Stationary point found. 1 0 0 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4659,.5199,0;.4969,.5762,0; 0.0000000 573.0858361 573.0858361 0.25858 0.85472 1.16885 1.20980 1.20980 1.32275 1.69586 1.69586 2.50040 2.98680 2.98680 3.30335 3.30335 4.00436 3.1608 -2.4433 -0.0000 3.9951 -8.3206 -9.0318 -7.7942 1.6987 -0.0000 0.0000 0.0616 -0.6496 0.5880 1.6987 -0.0000 0.0000 8.4077 -12.9071 -0.0000 3.8236 -4.4016 0.0000 2.9121 -4.0944 0.0000 -0.0000 -14.7945 -19.1378 -5.9080 4.3741 -0.0000 4.9753 0.0000 -0.0000 0.0000 -5.9694 -3.6419 -4.1222 0.0000 -0.0000 1.4956 0 0 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4698,.5197,0;.5009,.5764,0; 0.0000000 563.7330718 563.7330718 0 0 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4703,.5197,0;.5013,.5764,0; 0.0000000 562.7417883 562.7417883 0 0 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4703,.5197,0;.5013,.5764,0; 0.0000000 562.7417883 562.7417883 1 2 8 1 -0.008198304 -0.000474438 0.000000000 0.008198304 0.000474438 -0.000000000 0.008198304 0.004741212 7 -75.7530692337 PT267.800S 2025-02-11T15:36:51.000 Mulliken charges: 1 1 2 O H -1.004002 0.004002 -1.00000 0.25730 0.84599 1.16837 1.20910 1.20910 1.32290 1.69350 1.69350 2.47996 2.98632 2.98632 3.29365 3.29365 3.99358 Mulliken charges: 1 1 2 O H -1.003065 0.003065 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1582 -2.4435 0.0000 3.9931 -8.3448 -9.0451 -7.8073 1.6966 -0.0000 0.0000 0.0543 -0.6460 0.5918 1.6966 -0.0000 0.0000 8.4527 -12.9260 0.0000 3.8372 -4.4140 0.0000 2.9272 -4.1007 0.0000 -0.0000 -14.9945 -19.1774 -5.9291 4.3942 -0.0000 4.9932 0.0000 -0.0000 0.0000 -6.0164 -3.6826 -4.1323 0.0000 -0.0000 1.5019 0 -75.7530692 1.9E-9 3.567E-6 0.0403397,-0.4803075,0.4399677,1.2613695,0.,0. C*V [C*(H1O1)] 0.5578604 0.0325964 0. -0.000000226 0.000006174 -0.000000000 0.000000226 -0.000006174 0.000000000 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4703,.5197,0;.5013,.5764,0; Gaussian 16 GINC-LOCALHOST GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4703,.5197,0;.5013,.5764,0; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 1 2 0.9733 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. 0.47652 R1 1.83920 -0.00000 0.00000 -0.00000 -0.00000 1.83920 |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 -1.893199e-14 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 2 2 2 1.00e+00 60 F 0.0000000 562.7417883 562.7417883 1 -75.7530692337 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37799388. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 3.03D+00 1.57D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 2.97D-01 2.73D-01. 6 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 1.80D-02 6.05D-02. 6 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 1.60D-05 1.89D-03. 6 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 4.68D-08 8.13D-05. 6 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 8.44D-11 3.71D-06. 3 vectors produced by pass 6 Test12= 7.78D-16 1.11D-08 XBig12= 3.22D-13 2.50D-07. 1 vectors produced by pass 7 Test12= 7.78D-16 1.11D-08 XBig12= 4.65D-16 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 40 with 6 vectors. Isotropic polarizability for W= 0.000000 5.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT221S 2025-02-11T15:36:57.000 0.25730 0.84599 1.16837 1.20910 1.20910 1.32290 1.69350 1.69350 2.47996 2.98632 2.98632 3.29365 3.29365 3.99358 Mulliken charges: 1 1 2 O H -1.003065 0.003065 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 -1.00000 10.390 0.412 3.360 0.000 0.000 3.336 8.572 0.348 2.645 0.000 -0.000 2.624 -45.3443 -0.0012 0.0017 0.0019 74.0850 3644.3690 1 A 3644.3689 1.0671 8.3502 264.9313 -0.06 -0.00 -0.00 1.00 0.06 -0.00 8 1 298.150 1.00000 1 2 8 1 15.99491 1.00783 17.00274 0.00000 3.20705 3.20705 0.9983 -0.05834 0.0 0.05834 0.9983 0.0 0.0 0.0 1.0 1 27.00735 21798.2 5243.43 0.008302 0.010663 0.011607 -0.007966 -75.744767 -75.742406 -75.741462 -75.761036 6.691 4.968 41.196 0.000 0.000 0.000 0.889 2.981 34.437 0.592 1.987 6.759 5.210 0.000 0.000 0.461648e+04 3.664311 8.437389 0.304218e+08 7.483185 17.230671 0.151749e-03 -3.818874 -8.793282 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275570e+07 6.440232 14.829183 0.110396e+02 1.042953 2.401488 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1582 -2.4435 0.0000 3.9931 -8.3448 -9.0451 -7.8073 1.6966 -0.0000 0.0000 0.0543 -0.6460 0.5918 1.6966 -0.0000 0.0000 8.4527 -12.9260 0.0000 3.8372 -4.4140 0.0000 2.9272 -4.1007 0.0000 -0.0000 -14.9945 -19.1774 -5.9291 4.3942 -0.0000 4.9932 0.0000 -0.0000 0.0000 -6.0164 -3.6826 -4.1323 0.0000 -0.0000 1.5019 0 -75.7530692 0.0 3.567E-6 0.0083025 0.0106629 0.0403397,-0.4803075,0.4399677,1.2613695,0.,0. C*V [C*(H1O1)] 0.5578604 0.0325964 0. -0.4357257 0.0443067 0. 0.0442953 -1.1901783 0. 0. 0. -1.1927014 -0.5642743 -0.0443067 0. -0.0442953 0.1901783 0. 0. 0. 0.1927014 10.3897213|0.4122289|3.3603485|0.|0.|3.3362404 -0.000000226 0.000006174 -0.000000000 0.000000226 -0.000006174 0.000000000 15.9994 AuxInfo=1/0/N:1;2/rA:2nO0H0/rB:;/rC:-.4703,.5197,0;.5013,.5764,0;