ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:54:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 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 Mar05-2024 10:54:38 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:54:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.51 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 Mar05-2024 10:54:38 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 0 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:54:40 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.06 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 Mar05-2024 10:54:38 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 0 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 10:54:40 Nodes: 1 Procs: 1 Mar05-2024 10:54:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:54:43 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1286,3.0613,-.5655;-2.2103,4.3894,-.1662;-1.7254,2.2475,-2.0069;.6984,3.7335,-.8974;2.2903,5.6766,-2.4114;3.566,4.5582,-.026;1.2525,6.4698,.0781;-1.1023,1.9192,.7738;1.9221,5.1412,-.804;3.6416,4.6967,.9426;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 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 Mar05-2024 10:54:41 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar05-2024 10:54:39 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 10:54:39 1 1 Hydrogen TZP 1 1 -3.05959197 0.02306543 0.00100000 F 0.00797320 0.00066667 F 0.02306543 0.00797320 0.01578195 0.01000000 F 0.00720172 0.00666667 F Cartesian 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1243,3.0649,-.5665;-2.2184,4.3841,-.1528;-1.7378,2.2555,-2.0099;.6974,3.7306,-.8969;2.2982,5.6702,-2.4148;3.5694,4.5663,-.0213;1.253,6.4712,.0712;-1.1105,1.9066,.765;1.9285,5.1316,-.8023;3.6489,4.7125,.9455;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 2 2 -3.05997601 0.00736272 0.00100000 F 0.00249338 0.00066667 F 0.00736272 0.00249338 0.01635630 0.01000000 F 0.00691440 0.00666667 F Cartesian 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1231,3.0671,-.5662;-2.2203,4.3787,-.1365;-1.7446,2.2687,-2.0127;.6924,3.7313,-.8969;2.3063,5.6574,-2.4169;3.5664,4.5725,-.0153;1.254,6.4708,.0608;-1.1084,1.8959,.7539;1.9311,5.1264,-.8033;3.6505,4.7247,.9502;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 3 3 -3.06008868 0.00368106 0.00100000 F 0.00106506 0.00066667 F 0.00368106 0.00106506 0.00694612 0.01000000 T 0.00281894 0.00666667 T Cartesian 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1246,3.0676,-.5657;-2.2254,4.3754,-.1335;-1.743,2.2714,-2.0145;.6854,3.7353,-.8957;2.3096,5.6528,-2.4176;3.5635,4.5738,-.0135;1.2572,6.4722,.0585;-1.1049,1.8934,.7517;1.9314,5.1258,-.8038;3.6551,4.7258,.9512;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 4 4 CONVERGED -3.06014207 0.00092757 0.00100000 T 0.00040435 0.00066667 T 0.00092757 0.00040435 0.00920863 0.01000000 T 0.00402763 0.00666667 T NOSYM -1 W O O O O O O O W H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 183.95093200 1.00782500 1.000000 298.150000 954.2989 7061.6520 7101.6010 1 NOSYM 298.15 44.399 32.237 24.590 101.226 0.889 0.889 23.102 24.880 2.981 2.981 26.008 31.970 466.61 63.38 558.49 0.819471 -57.452 -35.353 -21.729 126.965 139.234 147.259 187.029 221.317 231.227 255.986 272.767 307.648 309.339 315.944 357.259 657.663 744.353 796.842 849.949 853.901 904.880 940.655 967.368 3631.382 W O O O O O O O W H 0.005 0.003 -0.001 -0.006 -0.038 0.092 -0.160 -0.105 0.129 -0.098 0.108 -0.361 0.301 0.111 0.090 -0.176 -0.166 0.214 -0.058 -0.026 -0.009 0.257 0.069 0.055 -0.008 0.004 -0.019 -0.447 -0.457 0.287 0.019 0.005 0.013 0.160 0.016 0.341 -0.136 0.355 -0.114 0.067 -0.095 0.058 0.147 -0.230 -0.047 -0.074 0.221 0.275 -0.196 0.072 -0.291 -0.004 -0.262 -0.226 -0.014 -0.014 -0.014 -0.255 0.290 0.282 -0.084 -0.050 0.016 -0.362 -0.319 0.122 0.138 0.010 -0.112 -0.213 0.337 0.196 0.150 -0.209 -0.081 -0.050 -0.239 0.024 0.404 0.336 -0.149 0.076 -0.208 -0.126 0.071 0.076 -0.005 0.082 -0.009 -0.026 0.098 -0.010 0.018 0.310 0.201 -0.085 0.144 0.134 -0.083 0.062 -0.067 0.048 -0.051 -0.125 -0.054 -0.377 -0.693 0.009 0.136 0.176 -0.015 -0.186 -0.028 0.014 -0.102 0.044 -0.002 0.119 0.089 -0.164 -0.001 -0.000 0.042 -0.070 -0.026 -0.053 0.196 0.079 -0.080 0.004 0.002 0.019 0.110 0.147 0.030 -0.024 0.010 0.031 -0.072 -0.098 0.056 -0.186 -0.075 -0.019 0.007 0.001 -0.042 -0.475 -0.760 0.199 0.049 0.138 0.010 -0.405 -0.242 0.061 0.478 0.028 -0.109 0.028 -0.072 -0.022 -0.199 -0.157 -0.050 -0.075 -0.139 0.006 -0.201 -0.123 -0.037 0.470 0.026 -0.100 -0.059 -0.081 0.012 0.172 0.278 -0.085 0.006 0.003 -0.011 0.028 0.015 0.009 -0.020 -0.013 0.006 0.003 -0.001 0.057 0.016 -0.092 -0.001 0.047 0.015 -0.099 -0.009 0.046 -0.026 0.060 0.022 0.004 -0.015 0.003 0.015 -0.338 -0.919 0.088 -0.009 0.005 -0.031 -0.009 -0.025 0.055 -0.138 -0.084 0.067 0.108 -0.067 0.387 -0.222 0.087 -0.096 -0.157 -0.080 0.292 0.014 -0.107 0.120 0.118 0.062 0.007 0.037 0.015 -0.044 -0.583 -0.303 0.371 -0.006 -0.001 -0.004 -0.119 -0.114 0.029 -0.160 -0.043 0.091 0.109 -0.014 0.067 0.016 0.029 0.003 0.049 -0.331 -0.177 -0.530 -0.083 -0.233 -0.134 -0.010 -0.019 0.070 0.051 0.026 0.573 -0.075 -0.271 0.003 -0.022 0.013 0.111 0.087 -0.060 0.065 0.081 -0.071 -0.213 0.311 -0.275 -0.469 -0.124 -0.138 0.019 -0.008 0.165 -0.132 -0.044 -0.060 -0.044 -0.012 0.037 0.056 -0.001 0.021 -0.329 -0.496 0.277 0.085 0.044 -0.005 -0.310 -0.300 0.002 -0.258 -0.065 0.225 0.151 -0.116 -0.258 -0.143 -0.167 -0.074 -0.026 0.060 0.067 0.188 0.070 0.097 -0.400 -0.067 -0.112 -0.014 0.009 0.009 -0.373 -0.351 0.168 -0.038 0.057 0.017 0.171 0.284 0.014 0.191 -0.559 0.279 0.009 -0.030 -0.039 -0.063 0.074 0.019 0.008 -0.013 0.016 0.015 0.058 -0.088 -0.009 -0.453 -0.462 0.010 -0.001 0.006 -0.033 -0.113 0.036 -0.010 0.008 -0.066 0.157 -0.113 0.723 0.324 -0.290 -0.083 -0.016 0.013 -0.046 -0.025 0.031 0.011 0.004 0.003 0.004 0.012 0.024 -0.038 -0.329 0.309 0.166 -0.001 -0.006 0.002 -0.012 -0.033 0.012 -0.006 0.003 -0.003 0.064 0.050 0.038 0.034 -0.089 0.031 -0.054 0.148 0.022 0.235 -0.505 -0.179 -0.026 0.031 -0.052 -0.156 -0.331 0.498 -0.025 -0.040 -0.046 -0.001 0.059 -0.024 0.136 0.429 -0.131 -0.121 -0.038 0.025 -0.004 0.068 0.014 0.172 0.063 -0.145 0.434 -0.564 -0.401 -0.097 -0.150 -0.094 -0.008 -0.049 0.039 0.065 0.065 0.080 0.173 0.025 0.071 0.058 0.087 0.013 -0.198 -0.318 0.103 0.004 0.002 -0.001 -0.011 0.009 0.003 -0.007 -0.008 -0.012 -0.076 -0.047 -0.004 -0.013 0.015 -0.031 -0.579 0.218 -0.211 -0.001 -0.000 -0.008 -0.001 -0.010 0.011 0.053 -0.015 0.024 0.574 -0.411 -0.247 0.001 0.001 -0.000 -0.003 0.003 0.001 -0.002 -0.003 -0.004 -0.024 -0.014 -0.000 -0.005 -0.005 0.025 -0.030 -0.011 -0.084 -0.016 0.008 -0.006 -0.000 -0.004 0.004 0.011 -0.001 0.006 -0.890 0.442 -0.055 0.042 0.018 -0.007 -0.108 0.094 0.037 -0.069 -0.077 -0.128 -0.672 -0.525 0.033 -0.037 -0.074 0.150 0.114 -0.044 0.078 0.050 -0.145 -0.061 -0.013 -0.107 0.116 0.020 0.059 -0.013 0.280 -0.168 0.085 0.024 -0.016 0.101 -0.017 0.016 -0.030 -0.251 -0.297 -0.571 0.001 0.004 -0.013 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 -0.003 0.463 -0.543 -0.000 -0.000 0.000 -0.002 0.002 -0.000 -0.033 0.097 0.023 0.501 -0.592 -0.197 -0.140 -0.220 -0.344 0.023 0.001 -0.004 0.000 0.001 0.001 -0.000 0.001 0.000 -0.001 0.006 0.003 0.008 -0.288 0.279 -0.001 -0.002 -0.000 0.005 -0.001 0.000 0.002 0.001 -0.000 -0.004 0.002 0.001 -0.004 -0.005 -0.007 -0.019 -0.022 -0.013 0.157 0.204 -0.655 0.029 -0.008 -0.030 0.240 -0.469 -0.318 -0.001 -0.007 0.007 -0.035 0.025 0.088 -0.336 0.028 0.008 0.039 0.013 -0.007 -0.357 0.412 0.138 -0.197 -0.245 -0.437 0.203 0.142 -0.014 0.029 0.047 -0.121 0.012 -0.002 0.004 -0.058 0.130 0.075 -0.003 -0.357 0.399 -0.007 -0.024 0.003 -0.005 0.014 0.006 -0.003 -0.002 0.001 -0.049 0.063 0.020 -0.027 -0.035 -0.065 0.255 0.192 -0.009 -0.126 -0.198 0.560 -0.084 0.028 -0.034 0.275 -0.551 -0.337 0.002 -0.052 0.058 -0.018 0.050 -0.017 0.026 -0.048 -0.051 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000 0.001 -0.007 -0.009 -0.061 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.111 0.149 0.981 -57.452217 -35.353320 -21.729036 126.964981 139.233806 147.258567 187.029285 221.317387 231.226891 255.985955 272.767043 307.647546 309.338795 315.943643 357.258542 657.662742 744.353095 796.842025 849.948825 853.900535 904.880143 940.654578 967.368230 3631.381530 711.083617 176.266328 857.712287 187.630284 1181.497326 439.951178 2609.917230 279.941305 808.236775 418.940663 175.266929 89.608739 78.763316 196.684933 452.366591 3094.662108 255.271875 7445.102754 2237.495176 2136.594984 1792.126388 70.850428 296.015410 374.595588 -10.240132 -1.561988 -4.671541 5.971246 41.234004 16.239144 122.352942 15.529611 46.844113 26.881081 11.983121 6.910061 6.107120 15.576102 40.508971 510.146071 47.627747 1487.034336 476.686613 457.306696 406.478672 16.705163 71.776819 340.967205 -57.452 -35.353 -21.729 23.792 -16.382 38.021 -0.087 0.022 -0.016 -0.045 -0.014 0.064 -0.043 -0.035 0.026 11.112 1.828 4.867 0.00035875 -0.00018743 0.00269132 16.746774 18.453661 49.195594 1.000000 298.150000 954.2989 7061.6520 7101.6010 1 NOSYM 298.15 44.399 32.237 36.239 112.875 0.889 0.889 24.290 26.067 2.981 2.981 29.975 35.936 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1246,3.0676,-.5657;-2.2254,4.3754,-.1335;-1.743,2.2714,-2.0145;.6854,3.7353,-.8957;2.3096,5.6528,-2.4176;3.5635,4.5738,-.0135;1.2572,6.4722,.0585;-1.1049,1.8934,.7517;1.9314,5.1258,-.8038;3.6551,4.7258,.9512;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.000 2.000 2.000 2.000 2.000 2.000 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 -8.654 -8.426 -8.058 -7.940 -7.695 -7.453 -7.281 -6.724 -6.710 -6.345 -2.551 -2.474 -1.633 -1.218 -1.165 -1.039 -0.392 -0.167 0.041 0.403 A A A A A A A A A A A A A A A A A A A A 0.00000000011256 0.00007710628881 0.00009390871125 1 2 3 4 5 6 7 8 9 10 74 74 8 8 8 8 8 8 8 1 -1.124566 3.067611 -0.565660 1.931424 5.125823 -0.803764 -2.225362 4.375353 -0.133481 -1.743015 2.271376 -2.014480 0.685424 3.735259 -0.895734 2.309555 5.652763 -2.417563 3.563453 4.573801 -0.013507 1.257189 6.472207 0.058468 -1.104901 1.893432 0.751696 3.655109 4.725815 0.951212 1 3 -3 -1.124566 3.067611 -0.565660 Rho 0.4361417E+07 3,-3 2 3 -3 1.931424 5.125823 -0.803764 Rho 0.4361417E+07 3,-3 3 3 -3 -2.225362 4.375353 -0.133481 Rho 0.3192301E+03 3,-3 4 3 -3 -1.743015 2.271376 -2.014480 Rho 0.3192233E+03 3,-3 5 3 -3 0.685424 3.735259 -0.895734 Rho 0.3187583E+03 3,-3 6 3 -3 2.309555 5.652763 -2.417563 Rho 0.3193322E+03 3,-3 7 3 -3 3.563453 4.573801 -0.013507 Rho 0.3187079E+03 3,-3 8 3 -3 1.257189 6.472207 0.058468 Rho 0.3193490E+03 3,-3 9 3 -3 -1.104901 1.893432 0.751696 Rho 0.3192249E+03 3,-3 10 3 -3 3.655109 4.725815 0.951212 Rho 0.4546762E+00 3,-3 11 3 -1 -0.168171 3.431468 -0.736162 Rho 0.1299146E+00 |GRAD(Rho)| 0.1440543E-15 GRAD(Rho)x 0.7990570E-16 GRAD(Rho)y 0.1051744E-15 GRAD(Rho)z -0.5748982E-16 Laplacian 0.5724492E+00 (-1/4)Del**2(Rho)) -0.1431123E+00 Diamond 0.9843082E+00 Metallicity 0.4011496E+01 Ellipticity 0.9962831E-02 Gb(Abramov) 0.1910906E+00 Vb(Abramov) -0.2390689E+00 Hb(Abramov) -0.4797829E-01 Ex_ueg -0.4859547E-01 Ec_ueg -0.7170445E-02 Delta_ex -0.5946073E-01 Delta_ec 0.1521916E-01 Delta_et -0.1985768E+00 Pxc 0.6777191E+01 Qxc -0.3906966E+01 3,-1 12 3 -1 2.790327 4.842930 -0.358335 Rho 0.1608982E+00 |GRAD(Rho)| 0.9661048E-15 GRAD(Rho)x -0.8763335E-15 GRAD(Rho)y 0.1477903E-15 GRAD(Rho)z -0.3788880E-15 Laplacian 0.6202886E+00 (-1/4)Del**2(Rho)) -0.1550722E+00 Diamond 0.1391145E+01 Metallicity 0.5287756E+01 Ellipticity 0.1057861E+00 Gb(Abramov) 0.2400454E+00 Vb(Abramov) -0.3250187E+00 Hb(Abramov) -0.8497325E-01 Ex_ueg -0.6463287E-01 Ec_ueg -0.9144769E-02 Delta_ex -0.6799161E-01 Delta_ec 0.1584667E-01 Delta_et -0.2139045E+00 Pxc 0.7067742E+01 Qxc -0.4290592E+01 3,-1 13 3 -1 -1.461505 2.636395 -1.347581 Rho 0.2269133E+00 |GRAD(Rho)| 0.1376281E-15 GRAD(Rho)x -0.7171997E-16 GRAD(Rho)y 0.1164433E-15 GRAD(Rho)z 0.1544988E-16 Laplacian 0.8253353E+00 (-1/4)Del**2(Rho)) -0.2063338E+00 Diamond 0.2727144E+01 Metallicity 0.7048271E+01 Ellipticity 0.1311123E-01 Gb(Abramov) 0.3799387E+00 Vb(Abramov) -0.5535435E+00 Hb(Abramov) -0.1736048E+00 Ex_ueg -0.1022190E+00 Ec_ueg -0.1353916E-01 Delta_ex -0.9826430E-01 Delta_ec 0.1851988E-01 Delta_et -0.2558790E+00 Pxc 0.7549878E+01 Qxc -0.5305883E+01 3,-1 14 3 -1 -1.116907 2.432287 0.146291 Rho 0.2270487E+00 |GRAD(Rho)| 0.8149872E-15 GRAD(Rho)x 0.5424230E-16 GRAD(Rho)y 0.6569723E-15 GRAD(Rho)z -0.4792174E-15 Laplacian 0.8264238E+00 (-1/4)Del**2(Rho)) -0.2066060E+00 Diamond 0.2733931E+01 Metallicity 0.7045988E+01 Ellipticity 0.1304941E-01 Gb(Abramov) 0.3803612E+00 Vb(Abramov) -0.5541164E+00 Hb(Abramov) -0.1737552E+00 Ex_ueg -0.1023003E+00 Ec_ueg -0.1354842E-01 Delta_ex -0.9841619E-01 Delta_ec 0.1855369E-01 Delta_et -0.2564055E+00 Pxc 0.7550719E+01 Qxc -0.5304398E+01 3,-1 15 3 -1 -1.722183 3.772789 -0.331709 Rho 0.2279305E+00 |GRAD(Rho)| 0.1476748E-10 GRAD(Rho)x -0.9198773E-11 GRAD(Rho)y 0.1097164E-10 GRAD(Rho)z 0.3617231E-11 Laplacian 0.8313448E+00 (-1/4)Del**2(Rho)) -0.2078362E+00 Diamond 0.2765727E+01 Metallicity 0.7049678E+01 Ellipticity 0.1284720E-01 Gb(Abramov) 0.3827539E+00 Vb(Abramov) -0.5576715E+00 Hb(Abramov) -0.1749177E+00 Ex_ueg -0.1028304E+00 Ec_ueg -0.1360877E-01 Delta_ex -0.9911705E-01 Delta_ec 0.1867035E-01 Delta_et -0.2581777E+00 Pxc 0.7556186E+01 Qxc -0.5308794E+01 3,-1 16 3 -1 2.135204 5.413523 -1.678161 Rho 0.2429428E+00 |GRAD(Rho)| 0.2561938E-13 GRAD(Rho)x -0.5167172E-14 GRAD(Rho)y -0.7858948E-14 GRAD(Rho)z 0.2383044E-13 Laplacian 0.8678040E+00 (-1/4)Del**2(Rho)) -0.2169510E+00 Diamond 0.3118908E+01 Metallicity 0.7511007E+01 Ellipticity 0.1487599E-01 Gb(Abramov) 0.4162208E+00 Vb(Abramov) -0.6154905E+00 Hb(Abramov) -0.1992698E+00 Ex_ueg -0.1119585E+00 Ec_ueg -0.1464278E-01 Delta_ex -0.1052058E+00 Delta_ec 0.1914211E-01 Delta_et -0.2654399E+00 Pxc 0.7645988E+01 Qxc -0.5496039E+01 3,-1 17 3 -1 3.631080 4.693364 0.735944 Rho 0.3303701E+00 |GRAD(Rho)| 0.1194724E-14 GRAD(Rho)x 0.2059846E-16 GRAD(Rho)y -0.1194122E-14 GRAD(Rho)z -0.3187046E-16 Laplacian -0.1749578E+01 (-1/4)Del**2(Rho)) 0.4373945E+00 Diamond 0.6320277E+01 Metallicity -0.6218434E+01 Ellipticity 0.1914544E-02 Gb(Abramov) 0.1617218E+00 Vb(Abramov) -0.7608381E+00 Hb(Abramov) -0.5991163E+00 Ex_ueg -0.1686757E+00 Ec_ueg -0.2091061E-01 Delta_ex 0.1765351E+00 Delta_ec 0.6083989E-01 Delta_et -0.1463979E+01 Pxc 0.8066514E+01 Qxc 0.2901634E+01 3,-1 18 3 -1 1.565578 5.857164 -0.338293 Rho 0.2452348E+00 |GRAD(Rho)| 0.9696752E-15 GRAD(Rho)x 0.4767779E-15 GRAD(Rho)y -0.7195850E-15 GRAD(Rho)z -0.4417582E-15 Laplacian 0.8854757E+00 (-1/4)Del**2(Rho)) -0.2213689E+00 Diamond 0.3235351E+01 Metallicity 0.7477216E+01 Ellipticity 0.1239420E-01 Gb(Abramov) 0.4234499E+00 Vb(Abramov) -0.6255308E+00 Hb(Abramov) -0.2020809E+00 Ex_ueg -0.1133690E+00 Ec_ueg -0.1480173E-01 Delta_ex -0.1076988E+00 Delta_ec 0.1963193E-01 Delta_et -0.2730104E+00 Pxc 0.7659176E+01 Qxc -0.5485902E+01 3,-1 19 3 -1 1.256670 4.390361 -0.848298 Rho 0.1652630E+00 |GRAD(Rho)| 0.1083125E-12 GRAD(Rho)x 0.7607776E-13 GRAD(Rho)y 0.7701644E-13 GRAD(Rho)z 0.3497270E-14 Laplacian 0.6965204E+00 (-1/4)Del**2(Rho)) -0.1741301E+00 Diamond 0.1582564E+01 Metallicity 0.4923857E+01 Ellipticity 0.1358877E-01 Gb(Abramov) 0.2589853E+00 Vb(Abramov) -0.3438406E+00 Hb(Abramov) -0.8485525E-01 Ex_ueg -0.6698115E-01 Ec_ueg -0.9427621E-02 Delta_ex -0.7658701E-01 Delta_ec 0.1719672E-01 Delta_et -0.2317062E+00 Pxc 0.7104778E+01 Qxc -0.4453582E+01 3,-1 1 2 3 4 5 6 7 8 9 15 13 11 14 19 16 12 17 18 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.763156 1.765092 1.957235 1.764797 1.869396 1.739252 1.895456 0.980913 1.735162 1.763243 1.765178 1.957430 1.764885 1.869611 1.739313 1.896615 0.981134 1.735216 23 22 23 23 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 W O O O O O O O W H 2.2479 -0.8731 -0.8754 -1.0411 -0.7930 -0.7749 -0.7889 -0.8743 2.4291 0.3436 2.1037 1.9573 1.9567 1.9315 1.9690 1.8871 1.9700 1.9567 2.0911 0.5621 6.1827 4.8832 4.8864 5.0798 4.7877 4.8547 4.7817 4.8853 6.1220 0.0943 3.4402 0.0326 0.0323 0.0298 0.0363 0.0330 0.0372 0.0323 3.3320 0.0000 14.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0257 0.0000 1 2 3 4 5 6 7 8 9 10 W O O O O O O O W H 2.358786 -0.917118 -0.920982 -0.979597 -0.824555 -0.549935 -0.817171 -0.920302 2.435573 0.135300 1.915729 -0.808894 -0.812732 -0.736310 -0.693376 -0.718427 -0.699742 -0.812467 1.940619 0.425599 2.290864 -0.898225 -0.895195 -1.115197 -0.939005 -0.920559 -0.957717 -0.905364 2.934092 0.406306 8.25243243 -17.16126740 5.76648456 19.89633343 25.62695788 23.67375350 8.41512943 -52.25667614 28.91697670 26.62971826 -61.6958 75.1907 -24.9250 -68.9158 -2.9248 -83.2707 Mar05-2024 10:54:38 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 0 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 Mar05-2024 10:54:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 10:54:40 Nodes: 1 Procs: 1 Mar05-2024 10:54:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar05-2024 10:54:43 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -3.05959197 -3.05997601 -3.06008868 -3.06014207 GEOMETRY CONVERGED