ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb08-2024 18:08:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 0.37 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Feb08-2024 18:08:56 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb08-2024 18:08:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.01 0.47 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 Feb08-2024 18:08:56 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 0 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb08-2024 18:08:58 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.26 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 Feb08-2024 18:08:56 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 0 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb08-2024 18:08:58 Nodes: 1 Procs: 1 Feb08-2024 18:08:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb08-2024 18:09:00 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 975.3510000000006 AuxInfo=1/1/N:10;17;5;6;7;8;9;11;12;13;14;15;16;18;19;2;3;1;4/rA:21nWWWWO1O1OOOOO1O1O1OO1O1OOO1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;s17;/rC:-3.3409,3.1685,7.2072;1.5054,1.4524,3.5398;-2.0196,2.1255,4.507;4.2741,2.0423,4.9881;-2.1885,3.1439,3.0756;4.6102,1.0556,6.4135;-3.7559,2.5689,5.3034;3.4365,1.1885,3.3365;-1.6366,2.7543,6.4147;-5.3253,3.3333,7.1088;1.0615,-.2391,3.3;-3.282,2.1014,8.6146;1.2222,2.3359,2.0407;-.0841,1.9935,4.5119;-3.0248,4.8268,7.7307;-2.3936,.4581,4.0721;5.863,1.5544,3.8868;2.3791,2.3176,5.1749;4.8165,3.6971,5.298;-5.5908,3.0458,6.212;5.5304,1.0604,3.1104;/R:/0/N:10,12,15,17,6,19,5,16,11,13,7,9,8,18,14,1,4,3,2/E:(1,4)(2,3,5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1 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 Feb08-2024 18:08:59 1 1 Tungsten TZP 4d t21.O ADF 2019 Feb08-2024 18:08:57 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb08-2024 18:08:57 1 1 Hydrogen TZP 1 1 -6.69510325 0.00019397 0.00100000 T 0.00006973 0.00066667 T 0.00019397 0.00006973 0.00867666 0.01000000 T 0.00363642 0.00666667 T Cartesian 975.3510000000006 AuxInfo=1/1/N:10;17;5;6;7;8;9;11;12;13;14;15;16;18;19;2;3;1;4/rA:21nWWWWO1O1OOOOO1O1O1OO1O1OOO1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;s17;/rC:-3.3409,3.172,7.2061;1.5055,1.4557,3.5385;-2.0197,2.1233,4.5081;4.2742,2.0389,4.9896;-2.192,3.1368,3.0736;4.6094,1.047,6.4116;-3.7563,2.5646,5.3049;3.4367,1.1917,3.3345;-1.6363,2.7589,6.4134;-5.3258,3.3311,7.1091;1.0607,-.2347,3.2928;-3.2778,2.1101,8.6173;1.2235,2.3445,2.0422;-.084,1.9947,4.5117;-3.0285,4.833,7.7233;-2.3904,.4537,4.0785;5.8631,1.5536,3.8872;2.3793,2.3142,5.1771;4.8175,3.6923,5.3055;-5.5916,3.04,6.2135;5.5303,1.0639,3.1081;/R:/0/N:10,12,15,17,6,19,5,16,11,13,7,9,8,18,14,1,4,3,2/E:(1,4)(2,3,5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1 2 2 CONVERGED -6.69513799 0.00019361 0.00100000 T 0.00006290 0.00066667 T 0.00019361 0.00006290 0.00980806 0.01000000 T 0.00392339 0.00666667 T NOSYM -4 W W W W O O O O O O O O O O O O O O O H H 183.95093200 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 6980.8378 37583.3167 42655.1413 1 NOSYM 298.15 46.515 37.657 80.615 164.786 0.889 0.889 53.161 54.938 2.981 2.981 70.985 76.946 2124.50 346.81 2565.28 1.782957 -24.564 -12.149 1.449 16.084 20.235 31.927 43.179 53.942 62.696 75.024 81.170 142.532 145.523 177.425 194.479 195.941 209.627 223.261 239.618 251.917 260.227 266.709 269.321 276.470 298.588 300.729 301.008 304.284 307.682 309.300 328.197 370.444 379.716 384.911 448.732 455.361 514.589 531.113 548.779 551.654 589.364 647.016 653.114 667.291 746.333 810.400 813.288 838.129 839.479 841.440 844.511 895.913 898.489 910.171 917.809 3637.041 3637.413 W W W W O O O O O O O O O O O O O O O H H -0.017 -0.063 0.017 -0.009 -0.107 0.063 0.015 0.100 -0.033 0.011 0.063 -0.042 0.233 0.261 0.051 0.053 0.162 0.016 0.035 0.329 -0.123 -0.010 -0.087 0.043 -0.037 -0.355 0.132 -0.008 0.024 -0.034 0.017 -0.137 0.216 -0.220 -0.074 0.021 -0.062 -0.240 -0.004 0.003 -0.066 0.061 0.161 -0.105 0.034 -0.167 0.191 -0.220 -0.005 0.023 -0.046 0.011 0.060 -0.034 -0.004 0.091 -0.161 0.033 0.345 -0.150 -0.011 -0.053 0.004 0.018 -0.037 0.015 -0.003 -0.001 -0.005 -0.003 0.055 -0.030 -0.012 0.003 0.010 -0.122 0.087 0.008 -0.176 0.165 0.162 -0.015 -0.158 0.061 -0.018 -0.200 0.116 0.026 0.167 -0.074 0.001 -0.212 0.099 -0.107 0.004 0.140 0.202 -0.034 0.009 0.104 -0.128 -0.099 0.004 0.157 -0.085 -0.136 -0.004 0.005 0.106 0.039 -0.070 -0.009 -0.279 0.139 0.008 0.225 -0.126 0.137 -0.007 -0.193 -0.019 -0.306 0.135 -0.013 -0.398 0.215 0.167 0.005 0.034 0.012 -0.036 -0.101 -0.064 -0.040 -0.062 -0.120 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-0.014 0.010 -0.052 -0.042 -0.073 0.316 0.056 0.036 -0.092 -0.002 0.317 -0.094 -0.029 -0.053 0.021 -0.097 0.010 0.229 -0.005 -0.144 0.099 0.032 0.290 -0.092 0.009 0.011 0.001 0.001 -0.034 0.005 -0.015 0.010 -0.010 0.002 -0.003 0.010 0.049 0.179 0.108 0.261 0.290 0.157 -0.025 -0.166 0.064 0.023 0.120 -0.056 0.015 0.171 -0.072 0.006 -0.009 0.028 0.072 -0.016 -0.247 0.109 -0.021 -0.029 -0.010 0.179 0.132 -0.026 -0.184 0.037 -0.071 0.016 0.035 -0.072 0.067 -0.204 0.010 -0.188 0.103 -0.040 -0.385 0.199 -0.251 0.140 -0.327 -0.020 -0.174 0.090 -0.018 0.044 -0.031 -0.012 0.022 -0.007 -0.001 -0.036 -0.016 0.032 -0.044 0.041 -0.020 0.033 -0.006 0.168 0.247 0.238 -0.171 -0.054 -0.034 -0.006 -0.275 0.090 -0.032 -0.300 0.153 0.006 0.044 0.013 0.001 0.143 -0.078 -0.081 0.018 -0.303 -0.038 0.070 0.029 0.070 0.192 0.115 0.018 -0.282 0.150 -0.012 0.039 -0.059 -0.042 0.055 -0.306 -0.030 0.147 -0.073 0.015 0.299 -0.172 0.138 -0.035 0.097 -0.008 -0.085 -0.001 -0.002 -0.155 0.104 -0.001 0.002 -0.002 0.000 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-0.007 -0.041 -0.014 -0.024 -0.021 0.040 0.168 -0.178 0.024 -0.001 0.095 -0.011 -0.021 -0.135 -0.010 -0.014 0.027 0.044 0.087 0.093 -0.017 0.013 0.092 -0.021 -0.053 0.313 0.153 0.277 0.042 -0.017 -0.097 -0.191 0.053 0.091 -0.173 0.065 0.206 0.665 0.013 0.217 0.089 -0.020 -0.034 -0.056 0.001 -0.003 -0.060 0.026 0.060 0.043 -0.004 -0.003 -0.083 0.049 0.081 -0.019 0.009 0.024 0.048 -0.015 -0.012 0.020 -0.003 0.024 0.087 0.011 0.053 0.079 -0.156 -0.441 -0.002 -0.010 -0.038 -0.176 0.012 -0.002 0.006 -0.021 -0.029 -0.026 -0.009 -0.039 -0.184 0.020 -0.004 -0.084 0.027 0.080 0.138 0.060 0.110 0.015 0.000 -0.030 -0.042 0.021 0.029 0.437 -0.200 -0.535 0.266 -0.005 0.097 -0.012 -0.082 0.030 -0.017 0.062 -0.030 -0.014 0.070 -0.016 -0.003 -0.080 0.041 0.213 -0.128 -0.187 0.141 0.112 0.160 -0.025 -0.151 0.012 0.011 -0.106 0.103 0.001 0.180 -0.074 0.035 0.271 -0.094 0.307 -0.032 0.055 0.057 0.142 0.206 -0.144 -0.114 -0.115 0.000 -0.278 0.121 0.027 -0.028 -0.224 -0.017 0.017 0.209 -0.008 0.261 -0.140 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Ellipticity 0.7614245E-01 Gb(Abramov) 0.2200533E+00 Vb(Abramov) -0.3016286E+00 Hb(Abramov) -0.8157527E-01 Ex_ueg -0.6123181E-01 Ec_ueg -0.8732554E-02 Delta_ex -0.6019630E-01 Delta_ec 0.1444373E-01 Delta_et -0.1942402E+00 Pxc 0.7011902E+01 Qxc -0.4167644E+01 3,-1 28 3 -1 -3.172658 4.070165 7.483905 Rho 0.2256254E+00 |GRAD(Rho)| 0.1914886E-13 GRAD(Rho)x -0.1396768E-13 GRAD(Rho)y 0.9686371E-14 GRAD(Rho)z 0.8817979E-14 Laplacian 0.8262252E+00 (-1/4)Del**2(Rho)) -0.2065563E+00 Diamond 0.2717840E+01 Metallicity 0.6974204E+01 Ellipticity 0.2188423E-01 Gb(Abramov) 0.3777985E+00 Vb(Abramov) -0.5490407E+00 Hb(Abramov) -0.1712422E+00 Ex_ueg -0.1014462E+00 Ec_ueg -0.1345110E-01 Delta_ex -0.9826201E-01 Delta_ec 0.1863624E-01 Delta_et -0.2576838E+00 Pxc 0.7541850E+01 Qxc -0.5272631E+01 3,-1 29 3 -1 1.266306 0.541279 3.407257 Rho 0.2272473E+00 |GRAD(Rho)| 0.5467894E-15 GRAD(Rho)x 0.2382534E-16 GRAD(Rho)y 0.5107676E-15 GRAD(Rho)z 0.1937198E-15 Laplacian 0.8306839E+00 (-1/4)Del**2(Rho)) -0.2076710E+00 Diamond 0.2763305E+01 Metallicity 0.7020076E+01 Ellipticity 0.2124606E-01 Gb(Abramov) 0.3814250E+00 Vb(Abramov) -0.5551790E+00 Hb(Abramov) -0.1737540E+00 Ex_ueg -0.1024196E+00 Ec_ueg -0.1356201E-01 Delta_ex -0.9901688E-01 Delta_ec 0.1877127E-01 Delta_et -0.2599447E+00 Pxc 0.7551952E+01 Qxc -0.5274918E+01 3,-1 30 3 -1 1.353811 1.936840 2.729395 Rho 0.2285033E+00 |GRAD(Rho)| 0.1157065E-11 GRAD(Rho)x 0.1928890E-12 GRAD(Rho)y -0.5952814E-12 GRAD(Rho)z 0.9732595E-12 Laplacian 0.8273592E+00 (-1/4)Del**2(Rho)) -0.2068398E+00 Diamond 0.2772849E+01 Metallicity 0.7113336E+01 Ellipticity 0.1834139E-01 Gb(Abramov) 0.3831134E+00 Vb(Abramov) -0.5593870E+00 Hb(Abramov) -0.1762736E+00 Ex_ueg -0.1031752E+00 Ec_ueg -0.1364800E-01 Delta_ex -0.9877469E-01 Delta_ec 0.1868967E-01 Delta_et -0.2589825E+00 Pxc 0.7559725E+01 Qxc -0.5284988E+01 3,-1 31 3 +1 -2.675915 2.644723 5.823721 Rho 0.4760331E-01 |GRAD(Rho)| 0.6164487E-15 GRAD(Rho)x 0.3517126E-15 GRAD(Rho)y -0.2251806E-15 GRAD(Rho)z -0.4534324E-15 Laplacian 0.1855121E+00 (-1/4)Del**2(Rho)) -0.4637801E-01 Diamond 0.4664602E-01 Metallicity 0.2322574E+01 Ellipticity -0.3549481E+01 Gb(Abramov) 0.4887140E-01 Vb(Abramov) -0.5136479E-01 Hb(Abramov) -0.2493391E-02 Ex_ueg -0.1274191E-01 Ec_ueg -0.2282828E-02 Delta_ex -0.1318114E-01 Delta_ec 0.2134662E-02 Delta_et -0.2139473E-01 Pxc 0.5581634E+01 Qxc -0.6174815E+01 3,+1 32 3 -1 -2.442566 2.948146 6.770327 Rho 0.1542268E+00 |GRAD(Rho)| 0.3212848E-15 GRAD(Rho)x -0.2959872E-15 GRAD(Rho)y -0.2127069E-16 GRAD(Rho)z 0.1231383E-15 Laplacian 0.5527619E+00 (-1/4)Del**2(Rho)) -0.1381905E+00 Diamond 0.1187311E+01 Metallicity 0.5529361E+01 Ellipticity 0.7645635E-01 Gb(Abramov) 0.2194778E+00 Vb(Abramov) -0.3007652E+00 Hb(Abramov) -0.8128734E-01 Ex_ueg -0.6108458E-01 Ec_ueg -0.8714639E-02 Delta_ex -0.6004858E-01 Delta_ec 0.1442704E-01 Delta_et -0.1939818E+00 Pxc 0.7009423E+01 Qxc -0.4162224E+01 3,-1 33 3 -1 -1.820453 2.458734 5.511652 Rho 0.1141602E+00 |GRAD(Rho)| 0.4097202E-12 GRAD(Rho)x -0.3108097E-12 GRAD(Rho)y 0.1059121E-12 GRAD(Rho)z 0.2450523E-12 Laplacian 0.4176456E+00 (-1/4)Del**2(Rho)) -0.1044114E+00 Diamond 0.6055509E+00 Metallicity 0.4432645E+01 Ellipticity 0.1026477E+00 Gb(Abramov) 0.1467440E+00 Vb(Abramov) -0.1890767E+00 Hb(Abramov) -0.4233264E-01 Ex_ueg -0.4090137E-01 Ec_ueg -0.6190534E-02 Delta_ex -0.4193306E-01 Delta_ec 0.1120800E-01 Delta_et -0.1426284E+00 Pxc 0.6607083E+01 Qxc -0.3741350E+01 3,-1 34 3 -1 1.968014 1.905041 4.401403 Rho 0.1138627E+00 |GRAD(Rho)| 0.1550378E-15 GRAD(Rho)x -0.1546140E-15 GRAD(Rho)y 0.2666460E-17 GRAD(Rho)z 0.1114018E-16 Laplacian 0.4167213E+00 (-1/4)Del**2(Rho)) -0.1041803E+00 Diamond 0.6021541E+00 Metallicity 0.4423200E+01 Ellipticity 0.1016962E+00 Gb(Abramov) 0.1462553E+00 Vb(Abramov) -0.1883303E+00 Hb(Abramov) -0.4207496E-01 Ex_ueg -0.4075933E-01 Ec_ueg -0.6172199E-02 Delta_ex -0.4181202E-01 Delta_ec 0.1118576E-01 Delta_et -0.1422722E+00 Pxc 0.6603697E+01 Qxc -0.3737969E+01 3,-1 35 3 -1 -2.220638 1.220236 4.276921 Rho 0.2283025E+00 |GRAD(Rho)| 0.5138837E-12 GRAD(Rho)x 0.1160656E-12 GRAD(Rho)y 0.4875267E-12 GRAD(Rho)z 0.1136791E-12 Laplacian 0.8288556E+00 (-1/4)Del**2(Rho)) -0.2072139E+00 Diamond 0.2774666E+01 Metallicity 0.7090094E+01 Ellipticity 0.1936072E-01 Gb(Abramov) 0.3830036E+00 Vb(Abramov) -0.5587933E+00 Hb(Abramov) -0.1757897E+00 Ex_ueg -0.1030542E+00 Ec_ueg -0.1363425E-01 Delta_ex -0.9892928E-01 Delta_ec 0.1872558E-01 Delta_et -0.2594578E+00 Pxc 0.7558485E+01 Qxc -0.5283108E+01 3,-1 36 3 -1 4.455319 1.502140 5.757940 Rho 0.2267163E+00 |GRAD(Rho)| 0.1978287E-14 GRAD(Rho)x 0.1713785E-14 GRAD(Rho)y -0.3259654E-15 GRAD(Rho)z 0.9329018E-15 Laplacian 0.8200109E+00 (-1/4)Del**2(Rho)) -0.2050027E+00 Diamond 0.2717101E+01 Metallicity 0.7083775E+01 Ellipticity 0.1687196E-01 Gb(Abramov) 0.3787006E+00 Vb(Abramov) -0.5523986E+00 Hb(Abramov) -0.1736979E+00 Ex_ueg -0.1021007E+00 Ec_ueg -0.1352568E-01 Delta_ex -0.9766799E-01 Delta_ec 0.1851146E-01 Delta_et -0.2561892E+00 Pxc 0.7548653E+01 Qxc -0.5276083E+01 3,-1 37 3 -1 -0.990248 2.051252 4.503832 Rho 0.1391392E+00 |GRAD(Rho)| 0.1106886E-15 GRAD(Rho)x 0.1696776E-16 GRAD(Rho)y 0.3340020E-16 GRAD(Rho)z 0.1041560E-15 Laplacian 0.5867913E+00 (-1/4)Del**2(Rho)) -0.1466978E+00 Diamond 0.1093475E+01 Metallicity 0.4387448E+01 Ellipticity 0.2420243E-01 Gb(Abramov) 0.2050701E+00 Vb(Abramov) -0.2634423E+00 Hb(Abramov) -0.5837225E-01 Ex_ueg -0.5324977E-01 Ec_ueg -0.7751934E-02 Delta_ex -0.6194506E-01 Delta_ec 0.1530335E-01 Delta_et -0.2017869E+00 Pxc 0.6869224E+01 Qxc -0.4047810E+01 3,-1 38 3 -1 -3.558527 2.851575 6.204084 Rho 0.1168760E+00 |GRAD(Rho)| 0.2855252E-15 GRAD(Rho)x -0.1039394E-15 GRAD(Rho)y -0.1460793E-15 GRAD(Rho)z -0.2222208E-15 Laplacian 0.4195618E+00 (-1/4)Del**2(Rho)) -0.1048905E+00 Diamond 0.6235970E+00 Metallicity 0.4588734E+01 Ellipticity 0.1052296E+00 Gb(Abramov) 0.1501460E+00 Vb(Abramov) -0.1954016E+00 Hb(Abramov) -0.4525558E-01 Ex_ueg -0.4220387E-01 Ec_ueg -0.6358224E-02 Delta_ex -0.4233125E-01 Delta_ec 0.1114403E-01 Delta_et -0.1423225E+00 Pxc 0.6637682E+01 Qxc -0.3798559E+01 3,-1 39 3 -1 4.567445 2.932625 5.157302 Rho 0.2247114E+00 |GRAD(Rho)| 0.2094997E-10 GRAD(Rho)x 0.6418306E-11 GRAD(Rho)y 0.1960771E-10 GRAD(Rho)z 0.3639272E-11 Laplacian 0.8332568E+00 (-1/4)Del**2(Rho)) -0.2083142E+00 Diamond 0.2723545E+01 Metallicity 0.6868728E+01 Ellipticity 0.2574656E-01 Gb(Abramov) 0.3773517E+00 Vb(Abramov) -0.5463892E+00 Hb(Abramov) -0.1690375E+00 Ex_ueg -0.1008986E+00 Ec_ueg -0.1338867E-01 Delta_ex -0.9897041E-01 Delta_ec 0.1877452E-01 Delta_et -0.2593701E+00 Pxc 0.7536124E+01 Qxc -0.5271528E+01 3,-1 40 3 -1 3.831837 1.595663 4.116321 Rho 0.1166360E+00 |GRAD(Rho)| 0.9676313E-16 GRAD(Rho)x 0.8708176E-16 GRAD(Rho)y -0.3939720E-16 GRAD(Rho)z 0.1509074E-16 Laplacian 0.4204180E+00 (-1/4)Del**2(Rho)) -0.1051045E+00 Diamond 0.6233033E+00 Metallicity 0.4563728E+01 Ellipticity 0.1037749E+00 Gb(Abramov) 0.1500144E+00 Vb(Abramov) -0.1949243E+00 Hb(Abramov) -0.4490990E-01 Ex_ueg -0.4208837E-01 Ec_ueg -0.6343385E-02 Delta_ex -0.4239654E-01 Delta_ec 0.1117154E-01 Delta_et -0.1426215E+00 Pxc 0.6635001E+01 Qxc -0.3795047E+01 3,-1 41 3 -1 -2.932854 2.361546 4.943913 Rho 0.1411777E+00 |GRAD(Rho)| 0.8665639E-16 GRAD(Rho)x 0.1311885E-16 GRAD(Rho)y -0.6943637E-16 GRAD(Rho)z -0.5015790E-16 Laplacian 0.5136243E+00 (-1/4)Del**2(Rho)) -0.1284061E+00 Diamond 0.9859297E+00 Metallicity 0.5135438E+01 Ellipticity 0.8255355E-01 Gb(Abramov) 0.1955076E+00 Vb(Abramov) -0.2626092E+00 Hb(Abramov) -0.6710155E-01 Ex_ueg -0.5429248E-01 Ec_ueg -0.7881171E-02 Delta_ex -0.5454204E-01 Delta_ec 0.1357802E-01 Delta_et -0.1799158E+00 Pxc 0.6888885E+01 Qxc -0.4016935E+01 3,-1 42 3 -1 -3.307488 2.596899 7.967817 Rho 0.2258482E+00 |GRAD(Rho)| 0.3930517E-15 GRAD(Rho)x 0.1196315E-15 GRAD(Rho)y -0.3654303E-15 GRAD(Rho)z 0.8147779E-16 Laplacian 0.8249338E+00 (-1/4)Del**2(Rho)) -0.2062334E+00 Diamond 0.2717972E+01 Metallicity 0.6996621E+01 Ellipticity 0.2088917E-01 Gb(Abramov) 0.3779785E+00 Vb(Abramov) -0.5497235E+00 Hb(Abramov) -0.1717451E+00 Ex_ueg -0.1015797E+00 Ec_ueg -0.1346633E-01 Delta_ex -0.9814020E-01 Delta_ec 0.1861375E-01 Delta_et -0.2574344E+00 Pxc 0.7543242E+01 Qxc -0.5272457E+01 3,-1 43 3 -1 -5.530152 3.106281 6.417823 Rho 0.3371244E+00 |GRAD(Rho)| 0.1268121E-14 GRAD(Rho)x 0.1059882E-14 GRAD(Rho)y -0.2164843E-15 GRAD(Rho)z -0.6617521E-15 Laplacian -0.1694831E+01 (-1/4)Del**2(Rho)) 0.4237077E+00 Diamond 0.6316674E+01 Metallicity -0.6639529E+01 Ellipticity 0.9757474E-02 Gb(Abramov) 0.1863981E+00 Vb(Abramov) -0.7965039E+00 Hb(Abramov) -0.6101058E+00 Ex_ueg -0.1732894E+00 Ec_ueg -0.2141255E-01 Delta_ex 0.1722223E+00 Delta_ec 0.5920533E-01 Delta_et -0.1435471E+01 Pxc 0.8092892E+01 Qxc 0.2908898E+01 3,-1 44 3 -1 -2.113182 2.672665 3.733559 Rho 0.2274280E+00 |GRAD(Rho)| 0.6876187E-14 GRAD(Rho)x 0.6958274E-15 GRAD(Rho)y -0.4603089E-14 GRAD(Rho)z 0.5060568E-14 Laplacian 0.8288906E+00 (-1/4)Del**2(Rho)) -0.2072226E+00 Diamond 0.2760330E+01 Metallicity 0.7044593E+01 Ellipticity 0.2048203E-01 Gb(Abramov) 0.3814483E+00 Vb(Abramov) -0.5556739E+00 Hb(Abramov) -0.1742256E+00 Ex_ueg -0.1025283E+00 Ec_ueg -0.1357438E-01 Delta_ex -0.9882550E-01 Delta_ec 0.1873003E-01 Delta_et -0.2593989E+00 Pxc 0.7553073E+01 Qxc -0.5276312E+01 3,-1 45 3 -1 5.605529 1.175487 3.286543 Rho 0.3372198E+00 |GRAD(Rho)| 0.5074384E-12 GRAD(Rho)x 0.4895894E-12 GRAD(Rho)y -0.1027502E-12 GRAD(Rho)z -0.8507854E-13 Laplacian -0.1693971E+01 (-1/4)Del**2(Rho)) 0.4234927E+00 Diamond 0.6315272E+01 Metallicity -0.6646032E+01 Ellipticity 0.9602593E-02 Gb(Abramov) 0.1867626E+00 Vb(Abramov) -0.7970178E+00 Hb(Abramov) -0.6102552E+00 Ex_ueg -0.1733548E+00 Ec_ueg -0.2141965E-01 Delta_ex 0.1721551E+00 Delta_ec 0.5917332E-01 Delta_et -0.1434868E+01 Pxc 0.8093259E+01 Qxc 0.2909337E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 32 26 42 28 23 29 30 22 34 44 41 33 37 35 36 40 25 27 39 43 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 17 7 9 10 12 15 8 11 13 14 18 5 7 9 14 16 6 8 17 18 19 20 21 2.038648 1.924719 1.993606 1.767169 1.767502 1.959767 1.765102 1.763011 1.940237 2.045930 1.764834 1.961024 2.044827 1.939889 1.763347 1.765848 2.039210 1.993870 1.923969 1.768778 0.978449 0.978483 2.038674 1.925108 1.994616 1.767175 1.767509 1.960122 1.765113 1.763024 1.940402 2.045990 1.764844 1.961381 2.044879 1.940056 1.763359 1.765853 2.039258 1.994877 1.924347 1.768798 0.978507 0.978545 24 23 23 21 21 23 22 22 23 24 21 23 24 23 22 23 24 23 23 23 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 W W W W O O O O O O O O O O O O O O O H H 2.2476 2.2873 2.2871 2.2499 -0.8658 -0.8749 -1.0298 -1.0297 -0.9920 -0.8521 -0.8646 -0.8741 -0.8655 -0.9903 -0.8743 -0.8641 -0.8527 -0.9929 -0.8735 0.3121 0.3123 2.1423 2.1304 2.1305 2.1420 1.9535 1.9512 1.9346 1.9347 1.9362 1.8798 1.9536 1.9512 1.9540 1.9223 1.9511 1.9540 1.8800 1.9364 1.9512 0.5745 0.5747 6.1598 6.1653 6.1656 6.1587 4.8805 4.8923 5.0627 5.0625 5.0220 4.9410 4.8793 4.8917 4.8794 5.0393 4.8920 4.8781 4.9412 5.0227 4.8915 0.1134 0.1130 3.4235 3.3894 3.3892 3.4226 0.0318 0.0315 0.0325 0.0324 0.0337 0.0313 0.0317 0.0312 0.0321 0.0287 0.0312 0.0320 0.0315 0.0337 0.0309 0.0000 0.0000 14.0267 14.0276 14.0276 14.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 W W W W O O O O O O O O O O O O O O O H H 2.399588 2.416005 2.415982 2.400288 -0.921589 -0.934094 -1.009509 -1.009661 -1.010641 -0.648881 -0.921071 -0.933819 -0.919142 -1.001309 -0.933957 -0.918648 -0.648833 -1.010823 -0.932931 0.061518 0.061526 1.915885 1.896212 1.895257 1.917175 -0.826321 -0.820341 -0.772039 -0.773697 -0.844317 -0.868340 -0.829097 -0.821045 -0.818749 -0.725352 -0.820524 -0.821514 -0.867105 -0.844628 -0.822039 0.325210 0.325372 2.113061 1.848235 2.078559 0.037618 -0.808483 -0.427359 -1.051983 -0.224252 -0.929677 -0.956110 -0.851158 -0.830429 -0.815736 -0.880647 -0.840288 -0.809297 -0.173044 -0.417055 -0.466399 0.476089 -0.071647 -3.14793917 -43.46462987 -100.61576874 109.64769259 110.18543217 16.94672658 29.79030541 207.41035738 -279.28262135 -317.59578955 -130.1793 165.0720 -31.9033 -161.4624 -23.7110 -182.1840 Feb08-2024 18:08:56 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 0 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 Feb08-2024 18:08:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb08-2024 18:08:58 Nodes: 1 Procs: 1 Feb08-2024 18:08:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb08-2024 18:09:00 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -6.69510325 -6.69513799 GEOMETRY CONVERGED