Gaussian 16 GINC-EXP-4-23 APOTLURI1 Title Card Required ES64L-G16RevC.01 24-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 3 (6D, 7F) 6-31+G(d,p) RmPW1PW91 6-31+G(d,p) FOpt # opt freq mpw1pw91/6-31+g(d,p) nosymm 15.9994 0 1 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-2.9987,.9484,0;-2.0416,.9863,0;-3.2824,1.8633,0; g16 Output=Water.log nprocshared=16 mem=32GB # opt freq mpw1pw91/6-31+g(d,p) nosymm 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=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 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=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Title Card Required Berny optimization. R1 R2 1 1 2 3 0.9578 0.9578 estimate D2E/DX2|estimate D2E/DX2 A1 2 1 3 104.9616 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) 0.16983 0.55942 0.58458 0.00000000e+00 R1 R2 A1 1.81458 1.81458 1.84587 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00005 1.81455 1.81455 1.84593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000011 0.000028 0.000026 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.048865e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9602 0.9602 -DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-2.9987,.9484,0;-2.0416,.9863,0;-3.2824,1.8633,0; 0.000000 0.957835 0.000000 0.957836 1.519413 0.000000 829.6458132 434.4204382 285.1235822 0.04291 0.12933 0.16655 0.16797 0.22089 0.25942 0.92734 1.02179 1.10338 1.13526 1.14607 1.24614 1.51488 1.54204 1.63913 2.25668 2.26681 2.53541 2.65106 2.67461 3.05243 3.36069 3.55039 3.95283 1.2784 1.8089 0.0000 2.2151 -12.5258 -1.9488 -7.7749 -4.9483 -0.0000 0.0000 -5.1093 5.4677 -0.3584 -4.9483 -0.0000 0.0000 79.1477 -9.9655 0.0000 4.8704 8.6619 0.0000 23.0670 -7.7240 0.0000 0.0000 -417.3353 -27.4459 -7.5448 7.6408 -0.0000 26.3461 -0.0000 -0.0000 -0.0000 -18.7908 -71.0075 -10.2464 -0.0000 0.0000 22.9127 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-2.9972,.9505,0;-2.0375,.9818,0;-3.288,1.8657,0; 0.000000 0.960233 0.000000 0.960233 1.531336 0.000000 840.7501969 427.6822482 283.4789789 1 2 3 8 1 1 -0.000810122 -0.001145625 -0.000000000 0.002976485 -0.001244435 0.000000000 -0.002166363 0.002390061 0.000000000 0.002976485 0.001591029 6 -76.4114108170 PT115.700S 2025-04-24T20:22:58.000 Mulliken charges: 1 1 2 3 O H H -0.722365 0.361182 0.361182 -0.00000 0.04292 0.12881 0.16649 0.16802 0.22097 0.25716 0.92758 1.01814 1.10494 1.13535 1.14388 1.24524 1.51295 1.54763 1.64160 2.25331 2.25956 2.53064 2.65311 2.66613 3.04953 3.35544 3.54380 3.95228 Mulliken charges: 1 1 2 3 O H H -0.724547 0.362274 0.362274 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2717 1.7994 0.0000 2.2034 -12.4651 -1.9675 -7.7827 -4.9555 -0.0000 0.0000 -5.0600 5.4376 -0.3776 -4.9555 -0.0000 0.0000 78.7800 -10.0201 0.0000 4.8376 8.7935 0.0000 23.0790 -7.7477 0.0000 -0.0000 -415.4745 -27.6027 -7.5608 6.8933 -0.0000 26.3348 0.0000 -0.0000 0.0000 -18.4440 -71.0187 -10.2934 0.0000 -0.0000 22.9743 0 -76.4114108 3.062E-9 9.767E-6 -3.7619541,4.0427203,-0.2807661,-3.6842709,0.,0. CS [SG(H2O1)] 0.5003177 0.7079335 0. 0.000012947 0.000018352 0.000000000 -0.000012325 -0.000005085 -0.000000000 -0.000000622 -0.000013266 -0.000000000 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-2.9972,.9505,0;-2.0375,.9818,0;-3.288,1.8657,0; Gaussian 16 GINC-EXP-4-23 APOTLURI1 Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31+G(d,p) Freq 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-2.9972,.9505,0;-2.0375,.9818,0;-3.288,1.8657,0; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 1 1 2 3 0.9602 0.9602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 3 105.7608 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. 0.15100 0.55554 0.56702 R1 R2 A1 1.81458 1.81458 1.84587 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 1.81455 1.81455 1.84594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000011 0.000034 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.956326e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9602 0.9602 -DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 3 3 3 1.00e+00 60 F 0.000000 0.960233 0.000000 0.960233 1.531336 0.000000 840.7501969 427.6822482 283.4789789 1 -76.4114108170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111 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=13858923. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.00D-15 8.33D-09 XBig12= 2.88D+00 1.24D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-15 8.33D-09 XBig12= 1.63D-01 1.46D-01. 9 vectors produced by pass 2 Test12= 1.00D-15 8.33D-09 XBig12= 1.34D-03 1.21D-02. 9 vectors produced by pass 3 Test12= 1.00D-15 8.33D-09 XBig12= 3.16D-06 6.67D-04. 9 vectors produced by pass 4 Test12= 1.00D-15 8.33D-09 XBig12= 9.73D-09 5.03D-05. 5 vectors produced by pass 5 Test12= 1.00D-15 8.33D-09 XBig12= 7.37D-12 1.01D-06. 1 vectors produced by pass 6 Test12= 1.00D-15 8.33D-09 XBig12= 2.43D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 6.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT65S 2025-04-24T20:23:07.000 0.04292 0.12881 0.16649 0.16802 0.22097 0.25716 0.92758 1.01814 1.10494 1.13535 1.14388 1.24524 1.51295 1.54763 1.64160 2.25331 2.25956 2.53064 2.65311 2.66613 3.04953 3.35544 3.54380 3.95228 Mulliken charges: 1 1 2 3 O H H -0.724547 0.362274 0.362274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 0.00000 7.186 -0.599 6.762 0.000 0.000 6.349 8.389 -0.907 7.747 0.000 -0.000 6.310 -13.1395 -0.0025 -0.0021 -0.0018 9.2677 16.2729 1618.0927 3881.3974 4007.2715 1 2 3 A A A 1618.0927 3881.3974 4007.2715 1.0835 1.0444 1.0831 1.6715 9.2699 10.2475 94.4965 9.4787 65.0967 -0.04 -0.06 -0.00 -0.02 0.71 -0.00 0.67 0.22 -0.00 -0.03 -0.04 0.00 0.71 -0.02 0.00 -0.25 0.66 0.00 -0.06 0.04 -0.00 0.71 0.02 -0.00 0.21 -0.67 -0.00 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.14658 4.21982 6.36640 0.81664 0.57715 0.0 -0.57715 0.81664 0.0 -0.0 0.0 1.0 asymmetric 1 40.34965 20.52551 13.60485 840.75020 427.68225 283.47898 56863.1 2328.07 5584.47 5765.57 0.021658 0.024494 0.025438 0.003369 -76.389753 -76.386917 -76.385973 -76.408042 15.370 6.011 46.447 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 11.832 13.592 0.049 0.007 0.282005e-01 -1.549743 -3.568415 0.258366e+09 8.412235 19.369887 0.109194e-09 -9.961802 -22.937896 0.100041e+01 0.000176 0.000406 0.100000e+01 0.000000 0.000000 0.300431e+07 6.477745 14.915559 0.859634e+02 1.934313 4.453921 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2717 1.7994 0.0000 2.2034 -12.4651 -1.9675 -7.7827 -4.9555 -0.0000 0.0000 -5.0600 5.4376 -0.3776 -4.9555 -0.0000 0.0000 78.7800 -10.0201 0.0000 4.8376 8.7935 0.0000 23.0790 -7.7477 0.0000 -0.0000 -415.4745 -27.6027 -7.5608 6.8933 -0.0000 26.3348 0.0000 -0.0000 0.0000 -18.4440 -71.0187 -10.2934 0.0000 -0.0000 22.9743 0 -76.4114108 0.0 9.767E-6 0.021658 0.0244935 -76.3869173 -76.3859731 -76.4080416 -3.7619541,4.0427203,-0.2807661,-3.6842709,0.,0. CS [SG(H2O1)] 0.5003177 0.7079335 0. -0.5043758 0.0622845 0. 0.0622861 -0.4602557 0. 0. 0. -0.7916232 0.1755712 -0.0475087 0. -0.069041 0.3067479 0. 0. 0. 0.3958134 0.3288046 -0.0147758 0. 0.0067549 0.1535078 0. 0. 0. 0.3958098 7.1857355|-0.5988049|6.7616313|0.|0.|6.3491362 0.000012947 0.000018351 -0.000000000 -0.000012324 -0.000005085 0.000000000 -0.000000622 -0.000013266 0.000000000 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-2.9972,.9505,0;-2.0375,.9818,0;-3.288,1.8657,0;