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 3 3 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 15.9994 0 1 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4476,.5458,0;.5124,.5458,0;-.7681,1.4508,0; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/H2O.log nprocshared=44 mem=120GB chk=H2O.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 R2 1 1 2 3 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2 A1 2 1 3 109.5 estimate|D2E/DX2 3 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) 0.15100 0.54122 0.55474 R1 R2 A1 1.82252 1.82278 1.79445 0.00007 0.00007 -0.00001 0.00011 0.00011 -0.00023 0.00003 0.00002 0.00010 0.00014 0.00013 -0.00013 1.82266 1.82291 1.79432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000057 0.000096 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026408e-08 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9644 0.9646 -DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4476,.5459,0;.5124,.5459,0;-.7681,1.4508,0; 0.000000 0.960000 0.000000 0.960000 1.567952 0.000000 919.6759726 407.9403292 282.5913771 0.15552 0.23506 0.68055 0.70727 1.00710 1.01917 1.09859 1.17869 1.42532 1.56534 1.67008 1.85252 2.33471 2.35816 3.02516 3.12200 3.24865 3.64587 3.88777 1.2212 1.7296 -0.0000 2.1173 -5.5545 -3.1200 -7.0050 -0.8815 -0.0000 -0.0000 -0.3280 2.1065 -1.7785 -0.8815 -0.0000 -0.0000 7.5983 -6.3151 -0.0000 0.1486 -2.1778 -0.0000 2.8826 -4.1810 -0.0000 -0.0000 -12.2073 -12.0224 -4.8247 3.9440 -0.0000 0.7714 -0.0000 -0.0000 -0.0000 -3.0594 -3.1390 -4.3723 -0.0000 -0.0000 1.8273 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4633,.5236,0;.4968,.5736,0;-.7367,1.4453,0; 0.000000 0.961376 0.000000 0.961473 1.510432 0.000000 797.5542449 439.6022271 283.3971532 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4659,.5199,0;.4969,.5762,0;-.7343,1.4464,0; 0.000000 0.964439 0.000000 0.964572 1.507713 0.000000 779.9610871 441.1892849 281.7920562 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4659,.5199,0;.4969,.5762,0;-.7343,1.4464,0; 0.000000 0.964439 0.000000 0.964572 1.507713 0.000000 779.9610871 441.1892849 281.7920562 1 2 3 8 1 1 -0.009680861 -0.013835860 0.000000000 0.001444269 0.009271948 0.000000000 0.008236591 0.004563912 -0.000000000 0.013835860 0.007163765 8 -76.3437526385 PT285.700S 2025-02-11T14:00:26.000 Mulliken charges: 1 1 2 3 O H H -0.371381 0.185571 0.185810 0.00000 0.15459 0.23384 0.65713 0.72952 1.00951 1.01802 1.10240 1.19127 1.44484 1.48514 1.63553 1.89066 2.30698 2.35414 3.05738 3.09146 3.28236 3.58257 3.92575 Mulliken charges: 1 1 2 3 O H H -0.359645 0.179681 0.179964 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2878 1.8241 0.0000 2.2329 -5.7635 -3.0446 -7.0102 -0.7158 -0.0000 0.0000 -0.4907 2.2282 -1.7375 -0.7158 -0.0000 0.0000 8.0091 -5.9337 0.0000 0.4968 -2.2792 0.0000 2.9840 -4.0434 0.0000 -0.0000 -12.8368 -11.3255 -4.8298 4.1206 -0.0000 1.0793 0.0000 -0.0000 0.0000 -3.3230 -3.2250 -4.2292 0.0000 -0.0000 1.8026 0 -76.3437526 2.021E-9 5.113E-5 -0.3648382,1.6566058,-1.2917676,-0.532214,0.,0. CS [SG(H2O1)] 0.5066771 0.7176543 0. -0.000041630 -0.000090692 0.000000000 0.000086036 0.000051730 -0.000000000 -0.000044407 0.000038962 -0.000000000 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4659,.5199,0;.4969,.5762,0;-.7343,1.4464,0; 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 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4659,.5199,0;.4969,.5762,0;-.7343,1.4464,0; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 1 1 2 3 0.9644 0.9646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 3 102.8144 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. 0.15484 0.54667 0.54899 R1 R2 A1 1.82252 1.82278 1.79445 0.00007 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00014 0.00013 -0.00014 0.00014 0.00013 -0.00014 1.82266 1.82291 1.79431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000057 0.000097 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.030840e-08 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9644 0.9646 -DE/DX = 0.0001|-DE/DX = 0.0001 1 def2SVP (5D, 7F) 3 3 3 1.00e+00 60 F 0.000000 0.964439 0.000000 0.964572 1.507713 0.000000 779.9610871 441.1892849 281.7920562 1 -76.3437526385 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111 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=37868866. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 7.92D-16 8.33D-09 XBig12= 1.62D+00 7.12D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.92D-16 8.33D-09 XBig12= 8.12D-02 1.18D-01. 9 vectors produced by pass 2 Test12= 7.92D-16 8.33D-09 XBig12= 2.10D-03 1.98D-02. 9 vectors produced by pass 3 Test12= 7.92D-16 8.33D-09 XBig12= 9.27D-06 1.66D-03. 9 vectors produced by pass 4 Test12= 7.92D-16 8.33D-09 XBig12= 2.78D-08 6.84D-05. 7 vectors produced by pass 5 Test12= 7.92D-16 8.33D-09 XBig12= 1.09D-10 3.24D-06. 3 vectors produced by pass 6 Test12= 7.92D-16 8.33D-09 XBig12= 8.11D-14 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 5.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT225.200S 2025-02-11T14:00:32.000 0.15459 0.23384 0.65713 0.72952 1.00951 1.01802 1.10240 1.19127 1.44484 1.48514 1.63553 1.89066 2.30698 2.35414 3.05738 3.09146 3.28236 3.58257 3.92575 Mulliken charges: 1 1 2 3 O H H -0.359645 0.179681 0.179964 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 0.00000 6.863 -0.903 6.224 0.000 -0.000 3.224 6.199 -0.713 5.694 0.000 -0.000 2.866 -150.2626 -67.3381 -0.0021 -0.0020 -0.0019 122.1760 1628.9494 3855.0129 3937.2219 1 2 3 A A A 1628.9356 3855.0129 3937.2219 1.0806 1.0471 1.0802 1.6894 9.1681 9.8656 86.0601 29.1260 92.6587 -0.04 -0.06 -0.00 -0.04 0.70 -0.00 0.68 0.20 -0.00 -0.03 -0.04 0.00 0.71 -0.00 0.00 -0.24 0.66 0.00 -0.06 0.04 -0.00 0.70 0.04 -0.00 0.20 -0.68 -0.00 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.31389 4.09063 6.40451 0.81652 0.57732 0.0 -0.57732 0.81652 0.0 -0.0 0.0 1.0 asymmetric 1 37.43223 21.17375 13.52389 779.96109 441.18928 281.79206 56351.1 2343.68 5546.50 5664.78 0.021463 0.024298 0.025243 0.003151 -76.322290 -76.319454 -76.318510 -76.340602 15.247 6.009 46.496 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 11.881 13.470 0.047 0.007 0.355450e-01 -1.449221 -3.336956 0.264891e+09 8.423067 19.394829 0.134239e-09 -9.872121 -22.731399 0.100039e+01 0.000167 0.000386 0.100000e+01 0.000000 0.000000 0.300431e+07 6.477745 14.915559 0.881363e+02 1.945155 4.478884 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2878 1.8241 0.0000 2.2329 -5.7635 -3.0446 -7.0102 -0.7158 -0.0000 0.0000 -0.4907 2.2282 -1.7375 -0.7158 -0.0000 0.0000 8.0091 -5.9337 0.0000 0.4968 -2.2792 0.0000 2.9840 -4.0434 0.0000 -0.0000 -12.8368 -11.3255 -4.8298 4.1206 -0.0000 1.0793 0.0000 -0.0000 0.0000 -3.3230 -3.2250 -4.2292 0.0000 -0.0000 1.8026 0 -76.3437526 0.0 5.113E-5 0.021463 0.0242984 -0.3648382,1.6566058,-1.2917676,-0.532214,0.,0. CS [SG(H2O1)] 0.5066771 0.7176543 0. -0.5572109 0.0719099 0. 0.0710419 -0.5078485 0. 0. 0. -0.7727068 0.234343 -0.0325097 0. -0.0692519 0.2972508 0. 0. 0. 0.3863548 0.3228679 -0.0394001 0. -0.00179 0.2105978 0. 0. 0. 0.386352 6.8633359|-0.9033894|6.2242902|0.|0.|3.223746 -0.000041629 -0.000090692 -0.000000000 0.000086036 0.000051730 0.000000000 -0.000044407 0.000038962 0.000000000 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:-.4659,.5199,0;.4969,.5762,0;-.7343,1.4464,0;