AMS 2021.101 r94406 2021-05-14 2025-10-16T12:50:04.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:0,0,-1.8201;0,0,1.8201;-1.7061,1.7061,1.9514;0,0,-4.3039;;1.7061,1.7061,1.9514;0,0,4.3039;-1.7061,-1.7061,1.9514;-1.7061,-1.7061,-1.9514;1.7061,1.7061,-1.9514;1.7061,-1.7061,-1.9514;-1.7061,1.7061,-1.9514;1.7061,-1.7061,1.9514;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1036.94066281 2493.90922541 Water DFT PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 -1.852601829999999 adf.R=1.967 Tc 0.0 0.0 1.852601830000001 adf.R=1.967 Cl -1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 -4.23984125 adf.R=2.05 O 0.0 0.0 0.0 adf.R=1.72 Cl 1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 4.239841250000001 adf.R=2.05 Cl -1.67776455 -1.67776455 1.96033781 adf.R=2.05 Cl -1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl -1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 1.96033781 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End XC GGA PBE 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 D(4H) -4 SCF CONVERGED 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:0,0,-1.8201;0,0,1.8201;-1.7061,1.7061,1.9514;0,0,-4.3039;;1.7061,1.7061,1.9514;0,0,4.3039;-1.7061,-1.7061,1.9514;-1.7061,-1.7061,-1.9514;1.7061,1.7061,-1.9514;1.7061,-1.7061,-1.9514;-1.7061,1.7061,-1.9514;1.7061,-1.7061,1.9514;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 119.85549000 5.51234400 134.32235503 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.61443913 1.61443913 -0.56331394 -0.66221329 -1.39794012 -0.56331394 -0.66221329 -0.56331394 -0.56331394 -0.56331394 -0.56331394 -0.56331394 -0.56331394 1.37662001 1.37662001 -0.55967772 -0.71595647 -0.84390529 -0.55967772 -0.71595647 -0.55967772 -0.55967772 -0.55967772 -0.55967772 -0.55967772 -0.55967772 1.42721224 1.42721224 -0.54265477 -0.74445833 -1.02426965 -0.54265477 -0.74445833 -0.54265477 -0.54265477 -0.54265477 -0.54265477 -0.54265477 -0.54265477 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7.423464 8.069732 9.257923 10.468748 11.677794 12.856535 14.672695 15.895170 17.332327 22.765703 24.168133 30.201943 37.061439 47.354321 52.254752 54.056911 57.385408 58.936249 74.950079 140.740878 422.460247 465.071557 469.851658 477.539649 479.716576 -249.537231 -188.413247 -188.287913 -188.256400 -187.989245 -43.875881 -18.397422 -7.632382 -7.046082 -6.230398 -5.668089 -4.308714 3.987438 6.476165 7.423464 8.069732 9.257923 10.468748 11.677794 12.856535 14.672695 15.895170 17.332327 22.765703 24.168133 30.201943 37.061439 47.354321 52.254752 54.056911 57.385408 58.936249 74.950079 140.740878 422.460247 465.071557 469.851658 477.539649 479.716576 -188.287914 -5.752111 9.905952 13.304413 16.555317 54.956337 475.270781 -249.537376 -249.244830 -188.413273 -188.256414 -188.099765 -71.707742 -44.022675 -18.793269 -18.199911 -11.358734 -8.611492 -7.298950 -5.978730 -0.188770 0.629240 3.892856 4.416973 6.796045 8.253510 8.608983 11.867350 12.748903 13.590461 19.128487 21.225693 22.565955 24.076773 27.148402 32.588822 45.488585 54.095315 58.828313 64.148639 67.197809 71.104071 77.929538 105.627417 150.768632 180.322305 418.240557 427.833849 478.633791 485.543207 489.647955 -249.537327 -188.413259 -188.256400 -18.418233 -8.525172 -5.957352 -1.928037 4.789986 9.094568 12.138758 13.203275 14.088971 16.221343 20.679845 25.871370 48.072080 59.480031 65.491886 77.826168 426.403669 477.911183 490.829268 -188.287915 -7.836833 -4.163581 7.150096 7.847858 12.480720 13.304023 24.093106 42.749899 53.578609 467.800085 -249.536913 -188.413243 -188.287904 -188.256396 -187.989244 -43.878391 -18.447286 -9.554517 -7.622932 -6.569455 -6.303140 -5.801388 -2.958864 2.986975 6.026522 6.701064 7.066813 7.423251 8.108323 10.902039 11.880646 12.949983 15.369754 16.814347 19.122385 23.264060 27.475732 28.740086 40.517844 49.551627 52.345132 53.811680 56.740238 70.858662 135.464978 139.894006 413.531549 463.973758 466.129175 471.245098 475.295803 -249.536913 -188.413243 -188.287904 -188.256396 -187.989244 -43.878391 -18.447286 -9.554517 -7.622932 -6.569455 -6.303140 -5.801388 -2.958864 2.986975 6.026522 6.701064 7.066813 7.423251 8.108323 10.902039 11.880646 12.949983 15.369754 16.814347 19.122385 23.264060 27.475732 28.740086 40.517844 49.551627 52.345132 53.811680 56.740238 70.858662 135.464978 139.894006 413.531549 463.973758 466.129175 471.245098 475.295803 A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 A1.u A1.u A1.u A1.u A1.u A1.u A1.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 -2.70933385 -73.724764 -4 GEOMETRY CONVERGED A2.u B1.u E1.g B2.g A1.g E1.u A2.u A1.g A2.u A1.g B1.u B2.g E1.g E1.u B2.u A1.u E1.g A2.g E1.u B1.g A2.u E1.g B1.u A1.g B2.g E1.u A2.u A1.g E1.g E1.u A1.g A2.u A1.g A2.u E1.u E1.g A1.g A1.g A2.u B2.g E1.u B1.u E1.g A2.u A1.g A2.u E1.u A1.g A2.u B2.g B1.u B1.g B2.u A1.g E1.g E1.u A2.u E1.g E1.u A1.g B2.g E1.u E1.g A2.u B1.u A2.g E1.u A1.u E1.g E1.g B1.g B2.u E1.u B2.g B1.u A1.g A2.u A1.g A2.u E1.u A1.g B2.g A1.g A2.u E1.g A2.u B1.u A1.g B1.g E1.u A1.g E1.g E1.u A2.u E1.u B1.g B2.u E1.u E1.g A1.g B2.g B2.u E1.g E1.u A2.u A2.u B2.g A1.g A2.g B1.u E1.g A1.u E1.g E1.u E1.g A2.u E1.u A1.g B1.g B2.g B1.u 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