AMS 2021.101 r94406 2021-05-14 2023-02-20T11:10:29.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 16.031300 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 199.660621 256.530981 Water DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization Properties NormalModes Yes End System Atoms C -1.540041096713067 1.298149824978031 -3.537958061583303e-15 adf.R=2.00 H -0.6157241415421509 1.818430375243756 0.2033379339886181 adf.R=1.30 H -2.039395126995658 1.764815744285605 -0.836222740779845 adf.R=1.30 H -1.327559634268905 0.2662996767420716 -0.2377748929197962 adf.R=1.30 H -2.177485484045555 1.343053503640691 0.870659699711009 adf.R=1.30 End BondOrders 2 1 1.0 3 1 1.0 4 1 1.0 5 1 1.0 End End Engine ADF Basis Type TZP Core Small End XC GGA BP86 End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine 12.000000 1.007825 1.007825 1.007825 1.007825 C H H H H NOSYM 0 SCF CONVERGED 16.031300 0.043106 18.149134 1.868116 21.243341 1275.132253 1275.676724 1275.865504 1492.204541 1492.541174 2929.267887 3060.126780 3060.299517 3060.356704 C H H H H 0.054182 -0.112567 0.004573 -0.295033 0.525313 -0.030150 -0.062837 0.358877 0.311026 -0.133458 -0.079550 -0.164950 -0.153811 0.535681 -0.170371 0.088465 0.045650 0.075609 0.105932 0.079318 -0.247691 -0.222642 -0.412664 -0.021700 -0.474226 0.007520 -0.313158 -0.462404 -0.217722 -0.317715 -0.069739 -0.029549 0.099441 0.073850 -0.004991 -0.538297 0.485342 0.004259 -0.232889 0.328562 0.182145 -0.471596 -0.057379 0.170420 0.058760 -0.000083 -0.000045 0.000032 0.246372 -0.435049 -0.007277 -0.420985 0.028899 0.267501 0.489193 0.104259 -0.015370 -0.313597 0.302421 -0.245238 -0.000040 0.000180 0.000073 0.078992 0.051794 -0.491225 0.137845 0.449337 0.168295 0.037473 -0.104658 0.487379 -0.253831 -0.398612 -0.165318 0.000067 0.000052 -0.000004 0.427316 0.240517 0.094032 -0.231207 0.215991 -0.387136 0.098446 -0.478006 -0.110238 -0.295354 0.020874 0.403392 0.025623 -0.036024 -0.080840 0.092695 0.041425 0.001929 0.161027 -0.153032 0.243530 -0.102349 0.515725 0.103578 -0.456464 0.024815 0.613508 0.027146 -0.076882 0.042860 0.052903 0.010127 0.019516 -0.343678 0.310247 -0.576072 -0.124782 0.617574 0.155284 0.092333 -0.022527 -0.109051 0.084232 0.035735 0.010761 -0.730362 -0.413585 -0.162316 -0.122701 0.139028 -0.233187 0.055340 -0.174280 -0.039643 -0.205212 0.023342 0.307016 22.015985 21.959958 21.947264 0.000113 0.000058 0.000193 27.393526 27.477415 27.344282 1.000000 298.150000 11.540086 11.540521 11.540946 1 NOSYM 298.150000 0.000055 0.000024 0.000000 0.000079 0.001416 0.001416 0.043154 0.045986 0.000005 0.000005 0.000001 0.000011 1 2 3 4 5 C H H H H 0.251586 -0.062892 -0.062885 -0.062909 -0.062900 0.199172 -0.049768 -0.049779 -0.049839 -0.049785 0.266507 -0.065152 -0.055905 -0.083439 -0.062011 -0.353284 0.811827 -0.600057 -0.730348 -0.000240 0.000000 -0.872103 1 2 3 4 5 C H H H H 0.374906 -0.093690 -0.093711 -0.093793 -0.093713 -0.000438 -0.000628 -0.000026 0.000832 -0.000022 -0.000395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -17.038997 -9.444507 -9.444398 -9.444044 0.366237 2.148769 2.148851 2.149042 3.940826 3.941207 3.941724 8.861722 10.417121 10.417393 10.469802 10.469938 10.470129 22.430921 22.431438 22.432064 25.554182 25.554291 25.554373 27.960153 36.833467 36.834201 36.835807 41.143822 52.001630 52.001766 59.189665 59.190046 59.191080 63.573382 63.574090 63.575369 86.054698 115.768893 115.769927 115.771315 334.420349 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.872103 -23.731078 0 GEOMETRY CONVERGED 0.00000000000086 0.00000367373121 0.00002489349955 1 2 3 4 5 C H H H H 0.3749 -0.0937 -0.0937 -0.0938 -0.0937 0.8578 1.0144 1.0145 1.0145 1.0145 2.7383 0.0793 0.0793 0.0793 0.0792 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -17.039 2.00 1 A 43.89 13.33 13.33 13.33 13.33 1.80 1.44 1.28 1.18 -1.01 1 1 1 1 1 1 1 1 1 2 S S S S S P:y P:x P:z P:z S -13.915 -6.626 -6.626 -6.626 -6.626 10.872 10.872 10.872 10.872 11.654 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1 2 3 4 5 4 2 5 3 1 C H H H H H H H H C -9.445 2.00 2 A 40.85 36.91 5.62 4.22 3.93 2.72 1.81 1.19 1 1 1 1 1 1 1 2 P:y S S S P:z S P:x S -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 2.536 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 1 4 5 2 1 3 1 4 C H H H C H C H -9.444 2.00 3 A 29.04 26.90 18.48 14.52 5.16 1.87 1 1 1 1 1 1 S P:x S P:z P:y S -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 1.00 0.67 1.00 0.67 0.67 1.00 5 1 2 1 1 3 H C H C C H -9.444 2.00 4 A 32.51 28.14 17.87 14.40 2.44 1.05 1 1 1 1 1 2 S P:z P:x S S S -6.626 -5.426 -5.426 -6.626 -6.626 2.536 1.00 0.67 0.67 1.00 1.00 0.00 3 1 1 2 5 3 H C C H H H 0.366 0.00 5 A 18.18 18.17 18.17 18.17 -10.98 8.19 8.18 8.18 8.18 3.23 2 2 2 2 2 1 1 1 1 1 S S S S S S S S S S 2.536 2.536 2.536 2.536 11.654 -6.626 -6.626 -6.626 -6.626 -13.915 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 4 3 5 2 1 3 4 5 2 1 H H H H C H H H H C 2.149 0.00 6 A 45.36 33.68 24.71 -23.51 18.33 -9.57 -7.55 5.18 3.11 2.11 1.69 1.66 1.25 1 2 1 2 2 2 2 1 3 1 3 1 1 S S S P:y S P:z P:x P:y S P:z S P:x S -6.626 2.536 -6.626 4.695 2.536 4.695 4.695 -5.426 41.229 -5.426 41.229 -5.426 -6.626 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.67 1.00 4 4 5 1 5 1 1 1 4 1 5 1 3 H H H C H C C C H C H C H 2.149 0.00 7 A 29.01 22.12 21.53 -19.01 -16.51 16.41 12.50 9.28 8.12 6.03 -5.11 4.19 3.64 1.99 1.51 1.13 1 1 2 2 2 2 1 2 1 2 2 1 1 3 3 1 S S S P:z P:y S S S S S P:x P:z P:y S S P:x -6.626 -6.626 2.536 4.695 4.695 2.536 -6.626 2.536 -6.626 2.536 4.695 -5.426 -5.426 41.229 41.229 -5.426 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 5 3 5 1 1 3 2 2 4 4 1 1 1 5 3 1 H H H C C H H H H H C C C H H C 2.149 0.00 8 A 40.92 30.42 30.35 -27.96 22.60 -12.05 6.16 2.80 2.66 2.09 1 1 2 2 2 2 1 3 1 3 S S S P:x S P:z P:x S P:z S -6.626 -6.626 2.536 4.695 2.536 4.695 -5.426 41.229 -5.426 41.229 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 2 3 2 1 3 1 1 2 1 3 H H H C H C C H C H 3.941 0.00 9 A 40.23 26.79 22.30 20.39 -18.71 13.58 6.79 -6.48 -5.65 2.84 2.14 -1.96 1.89 -1.77 -1.03 2 1 1 2 2 1 1 3 2 2 1 3 1 2 3 P:z P:z S P:x S P:x S S S P:y S S P:y S P:z 4.695 -5.426 -6.626 4.695 2.536 -5.426 -6.626 41.229 2.536 4.695 -6.626 41.229 -5.426 2.536 55.030 0.00 0.67 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1 1 3 1 3 1 2 3 2 1 5 2 1 5 1 C C H C H C H H H C H H C H C 3.941 0.00 10 A 34.58 23.03 19.88 16.43 -13.71 13.24 12.15 -10.19 9.01 6.00 -4.75 -3.53 2.22 -1.87 2 1 2 1 2 1 1 2 2 1 3 3 1 2 P:x P:x P:y S S P:y S S P:z P:z S S S S 4.695 -5.426 4.695 -6.626 2.536 -5.426 -6.626 2.536 4.695 -5.426 41.229 41.229 -6.626 2.536 0.00 0.67 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 1 1 1 2 2 1 5 5 1 1 2 5 4 4 C C C H H C H H C C H H H H 3.942 0.00 11 A 40.74 27.14 21.03 -17.63 14.22 9.49 9.48 8.49 -7.91 -6.11 5.66 -2.74 -1.18 -1.05 2 1 1 2 2 1 1 2 2 3 1 3 1 3 P:y P:y S S P:z S P:z P:x S S P:x S P:y P:y 4.695 -5.426 -6.626 2.536 4.695 -6.626 -5.426 4.695 2.536 41.229 -5.426 41.229 10.872 55.030 0.00 0.67 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1 1 4 4 1 5 1 1 5 4 1 5 4 1 C C H H C H C C H H C H H C