ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:20:59 Oxygen (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 1.27 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar07-2024 15:20:59 Nodes: 1 Procs: 1 Mar07-2024 15:21:01 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:21:02 Oxygen (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar07-2024 15:20:59 Nodes: 1 Procs: 1 Mar07-2024 15:21:01 Nodes: 1 Procs: 1 0 Mar07-2024 15:21:02 Nodes: 1 Procs: 1 Mar07-2024 15:21:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:21:05 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.1662,1.1662,1.1662;1.1662,-1.1662,1.1662;-1.1662,-1.1662,-1.1662;1.1662,1.1662,-1.1662;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar07-2024 15:21:03 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar07-2024 15:21:01 1 1 Oxygen TZP 1s 1 1 -1.69291197 0.11867110 0.00100000 F 0.10614266 0.00066667 F 0.11867110 0.10614266 0.06831648 0.01000000 F 0.06110412 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0979,1.0979,1.0979;1.0979,-1.0979,1.0979;-1.0979,-1.0979,-1.0979;1.0979,1.0979,-1.0979;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 2 2 -1.77317721 0.07234406 0.00100000 F 0.06470649 0.00066667 F 0.07234406 0.06470649 0.10668265 0.01000000 F 0.09541986 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-.9912,.9912,.9912;.9912,-.9912,.9912;-.9912,-.9912,-.9912;.9912,.9912,-.9912;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 3 3 -1.76939088 0.10526686 0.00100000 F 0.09415354 0.00066667 F 0.10526686 0.09415354 0.02667066 0.01000000 F 0.02385497 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0179,1.0179,1.0179;1.0179,-1.0179,1.0179;-1.0179,-1.0179,-1.0179;1.0179,1.0179,-1.0179;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 4 4 -1.79309278 0.04394078 0.00100000 F 0.03930182 0.00066667 F 0.04394078 0.03930182 0.01910981 0.01000000 F 0.01709233 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.037,1.037,1.037;1.037,-1.037,1.037;-1.037,-1.037,-1.037;1.037,1.037,-1.037;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 5 5 -1.79907152 0.00802109 0.00100000 F 0.00717428 0.00066667 F 0.00802109 0.00717428 0.00426734 0.01000000 T 0.00381682 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0412,1.0412,1.0412;1.0412,-1.0412,1.0412;-1.0412,-1.0412,-1.0412;1.0412,1.0412,-1.0412;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 6 6 -1.79932528 0.00078783 0.00100000 T 0.00070465 0.00066667 F 0.00078783 0.00070465 0.00046479 0.01000000 T 0.00041572 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0417,1.0417,1.0417;1.0417,-1.0417,1.0417;-1.0417,-1.0417,-1.0417;1.0417,1.0417,-1.0417;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 7 7 CONVERGED -1.79933071 0.00001650 0.00100000 T 0.00001476 0.00066667 T 0.00001650 0.00001476 0.00000994 0.01000000 T 0.00000889 0.00666667 T T(D) -2 W O O O O 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 60.29 8.57 73.24 0.288388 279.272 279.272 279.272 295.500 295.500 781.434 781.434 781.434 878.893 W O O O O 0.001 -0.094 0.071 0.047 0.423 -0.411 0.356 0.113 0.003 -0.053 0.427 -0.407 -0.363 0.118 -0.002 0.113 -0.019 -0.028 -0.222 -0.250 -0.209 -0.342 -0.130 0.368 -0.427 0.242 0.283 -0.307 0.362 -0.124 0.034 0.068 0.090 -0.442 -0.074 -0.183 -0.050 -0.466 -0.334 0.247 0.073 -0.036 -0.144 -0.319 -0.481 -0.000 0.000 0.000 -0.385 -0.310 -0.075 0.385 0.310 -0.075 -0.385 0.310 0.075 0.385 -0.310 0.075 -0.000 -0.000 -0.000 -0.136 0.266 -0.401 0.136 -0.266 -0.401 -0.136 -0.266 0.401 0.136 0.266 0.401 -0.002 0.082 0.070 0.395 -0.420 -0.417 0.036 -0.061 0.013 -0.381 -0.407 -0.404 -0.022 -0.049 0.001 0.059 0.060 -0.067 -0.189 0.152 0.192 0.155 -0.192 0.195 -0.150 -0.151 -0.110 -0.494 -0.495 0.497 0.090 -0.037 0.046 -0.235 0.218 0.192 -0.471 0.454 -0.457 -0.282 -0.242 -0.268 -0.046 -0.006 0.003 -0.000 -0.000 0.000 -0.289 0.289 0.289 0.289 -0.289 0.289 -0.289 -0.289 -0.289 0.289 0.289 -0.289 279.271967 279.271967 279.271967 295.500451 295.500451 781.433732 781.433732 781.433732 878.893108 566.148821 566.158363 566.167876 0.000000 0.000000 2925.264422 2925.240648 2925.211380 0.000000 39.631090 39.631758 39.632424 0.000000 0.000000 572.974578 572.969922 572.964189 0.000000 1.000000 298.150000 495.8681 495.8681 495.8681 T(D 298.15 42.425 21.365 8.320 72.109 0.889 0.889 8.220 9.998 2.981 2.981 11.075 17.037 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0417,1.0417,1.0417;1.0417,-1.0417,1.0417;-1.0417,-1.0417,-1.0417;1.0417,1.0417,-1.0417;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 6.000 6.000 6.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -77.765 -32.650 -21.131 -7.237 -0.176 5.092 13.104 18.138 42.969 53.740 83.173 94.481 129.346 491.486 -7.897 0.193 5.236 21.700 31.773 33.604 59.895 131.754 -32.609 -5.317 15.136 30.952 34.228 70.802 116.670 479.817 -42.602 -32.627 -20.581 -8.048 -5.973 1.602 5.446 5.626 13.471 16.458 25.182 32.983 39.928 44.781 50.166 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 E E E E E E E E T1 T1 T1 T1 T1 T1 T1 T1 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 A1 T2 A1 T2 T1 A1 T2 T2 E A1 T2 T1 A1 E T2 A1 E T2 T2 A1 T2 T1 T2 A1 E T2 T1 E T2 E T1 T2 A1 T2 T2 A1 E T2 T1 T2 A1 A1 T1 T2 A1 T2 E T2 T1 T2 A1 T2 A1 A1 1 1 2 2 1 3 3 4 1 4 5 2 5 2 6 6 3 7 8 7 9 3 10 8 4 11 4 5 12 6 5 13 9 14 15 10 7 16 6 17 11 12 7 18 13 19 8 20 8 21 14 22 15 16 2.00 6.00 2.00 6.00 6.00 2.00 6.00 6.00 4.00 2.00 6.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -77.7650 -42.6016 -32.6498 -32.6268 -32.6094 -21.1309 -20.5811 -8.0478 -7.8968 -7.2372 -5.9726 -5.3173 -0.1758 0.1928 1.6017 5.0918 5.2360 5.4458 5.6255 13.1042 13.4706 15.1358 16.4578 18.1376 21.6999 25.1821 30.9516 31.7726 32.9832 33.6041 34.2278 39.9280 42.9690 44.7812 50.1663 53.7400 59.8950 59.8991 70.8020 75.4375 83.1733 94.4805 116.6702 118.7673 129.3457 131.5461 131.7536 145.0541 479.8170 484.2284 491.4861 908.6486 914.1690 82884.3235 0.00000000006151 0.00003048662212 0.00004666353942 1 2 3 4 5 74 8 8 8 8 0.000000 0.000000 0.000000 -1.041713 1.041713 1.041713 1.041713 -1.041713 1.041713 -1.041713 -1.041713 -1.041713 1.041713 1.041713 -1.041713 1 3 -3 0.000000 0.000000 0.000000 Rho 0.4361418E+07 3,-3 2 3 -3 -1.041713 1.041713 1.041713 Rho 0.3190754E+03 3,-3 3 3 -3 1.041713 -1.041713 1.041713 Rho 0.3190754E+03 3,-3 4 3 -3 -1.041713 -1.041713 -1.041713 Rho 0.3190754E+03 3,-3 5 3 -3 1.041713 1.041713 -1.041713 Rho 0.3190754E+03 3,-3 6 3 -1 0.560583 -0.560583 0.560583 Rho 0.2046073E+00 |GRAD(Rho)| 0.1137223E-14 GRAD(Rho)x 0.7020209E-15 GRAD(Rho)y -0.6009191E-15 GRAD(Rho)z 0.6628270E-15 Laplacian 0.7586650E+00 (-1/4)Del**2(Rho)) -0.1896663E+00 Diamond 0.2205817E+01 Metallicity 0.6453050E+01 Ellipticity 0.2220446E-14 Gb(Abramov) 0.3304318E+00 Vb(Abramov) -0.4711974E+00 Hb(Abramov) -0.1407656E+00 Ex_ueg -0.8904577E-01 Ec_ueg -0.1202693E-01 Delta_ex -0.8789677E-01 Delta_ec 0.1743872E-01 Delta_et -0.2390951E+00 Pxc 0.7403864E+01 Qxc -0.5040323E+01 3,-1 7 3 -1 -0.560583 0.560583 0.560583 Rho 0.2046073E+00 |GRAD(Rho)| 0.2199194E-15 GRAD(Rho)x -0.1428978E-15 GRAD(Rho)y 0.7085261E-16 GRAD(Rho)z 0.1514088E-15 Laplacian 0.7586650E+00 (-1/4)Del**2(Rho)) -0.1896663E+00 Diamond 0.2205817E+01 Metallicity 0.6453050E+01 Ellipticity 0.4440892E-15 Gb(Abramov) 0.3304318E+00 Vb(Abramov) -0.4711974E+00 Hb(Abramov) -0.1407656E+00 Ex_ueg -0.8904577E-01 Ec_ueg -0.1202693E-01 Delta_ex -0.8789677E-01 Delta_ec 0.1743872E-01 Delta_et -0.2390951E+00 Pxc 0.7403864E+01 Qxc -0.5040323E+01 3,-1 8 3 -1 0.560583 0.560583 -0.560583 Rho 0.2046073E+00 |GRAD(Rho)| 0.9772732E-14 GRAD(Rho)x -0.5624461E-14 GRAD(Rho)y -0.5674768E-14 GRAD(Rho)z 0.5627497E-14 Laplacian 0.7586650E+00 (-1/4)Del**2(Rho)) -0.1896662E+00 Diamond 0.2205817E+01 Metallicity 0.6453051E+01 Ellipticity 0.1110223E-14 Gb(Abramov) 0.3304318E+00 Vb(Abramov) -0.4711974E+00 Hb(Abramov) -0.1407656E+00 Ex_ueg -0.8904577E-01 Ec_ueg -0.1202693E-01 Delta_ex -0.8789676E-01 Delta_ec 0.1743872E-01 Delta_et -0.2390951E+00 Pxc 0.7403864E+01 Qxc -0.5040323E+01 3,-1 9 3 -1 -0.560583 -0.560583 -0.560583 Rho 0.2046073E+00 |GRAD(Rho)| 0.1873543E-15 GRAD(Rho)x 0.5242118E-16 GRAD(Rho)y 0.1170938E-16 GRAD(Rho)z 0.1794897E-15 Laplacian 0.7586650E+00 (-1/4)Del**2(Rho)) -0.1896663E+00 Diamond 0.2205817E+01 Metallicity 0.6453050E+01 Ellipticity 0.2664535E-14 Gb(Abramov) 0.3304318E+00 Vb(Abramov) -0.4711974E+00 Hb(Abramov) -0.1407656E+00 Ex_ueg -0.8904577E-01 Ec_ueg -0.1202693E-01 Delta_ex -0.8789677E-01 Delta_ec 0.1743872E-01 Delta_et -0.2390951E+00 Pxc 0.7403864E+01 Qxc -0.5040323E+01 3,-1 1 2 3 4 7 6 9 8 1 1 1 1 2 3 4 5 1.804301 1.804301 1.804301 1.804301 1.804301 1.804301 1.804301 1.804301 21 21 21 21 1 2 3 4 5 W O O O O 1.9946 -0.9987 -0.9987 -0.9987 -0.9987 2.1392 1.9401 1.9401 1.9401 1.9401 6.3021 5.0317 5.0317 5.0317 5.0317 3.5381 0.0268 0.0268 0.0268 0.0268 14.0259 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 W O O O O 2.269483 -1.067371 -1.067371 -1.067371 -1.067371 1.878913 -0.969728 -0.969728 -0.969728 -0.969728 1.917305 -0.979326 -0.979326 -0.979326 -0.979326 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -28.6065 44.9395 -10.1032 -45.7888 -9.4034 -48.9623 Mar07-2024 15:20:59 Nodes: 1 Procs: 1 Mar07-2024 15:21:01 Nodes: 1 Procs: 1 0 Mar07-2024 15:21:02 Nodes: 1 Procs: 1 Mar07-2024 15:21:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 15:21:05 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -1.69291197 -1.77317721 -1.76939088 -1.79309278 -1.79907152 -1.79932528 -1.79933071 GEOMETRY CONVERGED