ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:35:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 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 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:35:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 0 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:35:17 Hydrogen (TZP) 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) 1.33 0.04 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 15:35:16 Nodes: 1 Procs: 1 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 0 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Mar07-2024 15:35:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:35:20 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:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;3.6586,4.7389,.9506;/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 Mar07-2024 15:35:18 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar07-2024 15:35:17 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar07-2024 15:35:16 1 1 Hydrogen TZP 1 1 -3.04649908 0.16463959 0.00100000 F 0.04566406 0.00066667 F 0.16463959 0.04566406 0.05140861 0.01000000 F 0.01874617 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:-1.1196,3.0623,-.578;-2.1919,4.3844,-.1331;-1.7785,2.2404,-2.0544;.6655,3.7211,-.8838;2.3006,5.6567,-2.4063;3.5629,4.5681,-.0125;1.2636,6.4748,.0669;-1.0869,1.9207,.7644;1.9287,5.1258,-.7948;3.6598,4.739,.9487;/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 -3.05810784 0.04882196 0.00100000 F 0.01700255 0.00066667 F 0.04882196 0.01700255 0.04594106 0.01000000 F 0.01715110 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:-1.1282,3.065,-.5746;-2.2216,4.3783,-.1325;-1.7342,2.2772,-2.0084;.6711,3.7356,-.8862;2.307,5.6459,-2.4154;3.5579,4.5676,-.0123;1.2649,6.4757,.0565;-1.0997,1.8877,.7432;1.9282,5.123,-.8017;3.6591,4.7375,.9486;/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 -3.05975269 0.03206269 0.00100000 F 0.00913029 0.00066667 F 0.03206269 0.00913029 0.01436846 0.01000000 F 0.00434542 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:-1.1274,3.0651,-.5682;-2.2265,4.3734,-.1276;-1.7438,2.2749,-2.0228;.6725,3.7392,-.8832;2.3101,5.643,-2.4177;3.5594,4.5683,-.0101;1.2679,6.4814,.0528;-1.0995,1.8845,.7452;1.9306,5.1259,-.802;3.661,4.7377,.9507;/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 -3.06016770 0.00653965 0.00100000 F 0.00204335 0.00066667 F 0.00653965 0.00204335 0.01430168 0.01000000 F 0.00660262 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:-1.1292,3.0652,-.5634;-2.2349,4.3634,-.1133;-1.742,2.2872,-2.0232;.674,3.747,-.8831;2.3184,5.6344,-2.4238;3.5572,4.5685,-.005;1.2699,6.49,.0406;-1.1,1.8724,.7378;1.9326,5.128,-.8053;3.6585,4.7375,.9557;/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 5 5 -3.06026171 0.00200241 0.00100000 F 0.00061956 0.00066667 T 0.00200241 0.00061956 0.00878315 0.01000000 T 0.00359182 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:-1.1297,3.0651,-.5613;-2.2374,4.3589,-.1045;-1.743,2.2939,-2.024;.6745,3.7501,-.8835;2.3232,5.6295,-2.4268;3.5557,4.5688,-.0017;1.2705,6.4941,.0335;-1.0991,1.866,.7334;1.9336,5.1288,-.8072;3.6561,4.7382,.959;/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 6 6 -3.06029185 0.00170738 0.00100000 F 0.00055163 0.00066667 T 0.00170738 0.00055163 0.02138353 0.01000000 F 0.00798903 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:-1.1292,3.0646,-.5596;-2.2335,4.3539,-.0831;-1.7525,2.3072,-2.0265;.6742,3.7521,-.8865;2.335,5.62,-2.4315;3.5513,4.5704,.0068;1.2694,6.4999,.0177;-1.092,1.8538,.7238;1.9351,5.1288,-.8115;3.6465,4.7428,.9674;/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 7 7 -3.06034236 0.00127017 0.00100000 F 0.00036169 0.00066667 T 0.00127017 0.00036169 0.01339203 0.01000000 F 0.00529216 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:-1.1288,3.0641,-.5591;-2.2314,4.35,-.0697;-1.7588,2.3142,-2.0279;.6723,3.7547,-.8884;2.3435,5.6134,-2.434;3.5472,4.57,.0119;1.2706,6.5061,.0076;-1.0849,1.8466,.7177;1.9355,5.1301,-.8138;3.6392,4.7442,.9726;/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 8 8 -3.06037806 0.00071643 0.00100000 T 0.00021862 0.00066667 T 0.00071643 0.00021862 0.03943261 0.01000000 F 0.01557156 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:-1.1277,3.0629,-.5566;-2.2255,4.3384,-.0303;-1.7759,2.3381,-2.0308;.6678,3.7619,-.8936;2.3672,5.5934,-2.4418;3.5362,4.5699,.0274;1.2731,6.5224,-.0226;-1.0664,1.8235,.6983;1.937,5.1324,-.8208;3.6186,4.7506,.9877;/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 9 9 -3.06046627 0.00103846 0.00100000 F 0.00037199 0.00066667 T 0.00103846 0.00037199 0.00320670 0.01000000 T 0.00147362 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:-1.128,3.0628,-.5565;-2.2248,4.3381,-.0274;-1.7774,2.3413,-2.0313;.6672,3.7617,-.8936;2.3681,5.5905,-2.4419;3.5364,4.5709,.0287;1.2729,6.5225,-.0247;-1.0661,1.8207,.6958;1.9372,5.1312,-.8206;3.619,4.7538,.9886;/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 10 10 CONVERGED -3.06047473 0.00057912 0.00100000 T 0.00017886 0.00066667 T 0.00057912 0.00017886 0.00515899 0.01000000 T 0.00216292 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 957.3630 7109.1611 7150.5305 1 NOSYM 298.15 44.399 32.254 24.871 101.524 0.889 0.889 23.084 24.862 2.981 2.981 26.064 32.026 550.71 71.57 657.03 0.817420 -57.922 -34.937 -22.624 125.046 133.334 147.294 177.779 221.520 230.487 253.249 271.944 307.029 309.230 315.802 349.658 654.555 739.277 799.266 849.568 853.272 904.928 940.542 967.973 3634.117 W O O O O O O O W H 0.005 0.003 0.000 0.020 -0.028 0.103 -0.156 -0.071 0.109 -0.084 0.089 -0.315 0.278 0.082 0.082 -0.162 -0.118 0.200 -0.059 -0.019 -0.020 0.220 0.045 0.032 -0.008 0.001 -0.018 -0.502 -0.509 0.306 0.033 0.014 0.009 0.233 0.067 0.297 -0.140 0.367 -0.088 0.124 -0.177 0.061 0.090 -0.195 -0.026 -0.044 0.288 0.234 -0.265 0.004 -0.265 -0.062 -0.220 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28.342864 13.737442 7.701406 5.816459 14.820006 38.178364 507.795250 44.828730 1524.536262 477.815415 458.917158 406.842705 17.109734 70.759834 344.908838 -57.922 -34.937 -22.624 59.368 63.720 66.499 -0.103 0.016 0.016 -0.069 -0.004 -0.070 -0.039 -0.031 -0.032 16.356 1.157 6.068 0.00221504 0.00342918 0.00710985 16.606664 22.317550 42.484978 1.000000 298.150000 957.3630 7109.1611 7150.5305 1 NOSYM 298.15 44.399 32.254 37.942 114.595 0.889 0.889 24.876 26.653 2.981 2.981 31.980 37.941 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.128,3.0628,-.5565;-2.2248,4.3381,-.0274;-1.7774,2.3413,-2.0313;.6672,3.7617,-.8936;2.3681,5.5905,-2.4419;3.5364,4.5709,.0287;1.2729,6.5225,-.0247;-1.0661,1.8207,.6958;1.9372,5.1312,-.8206;3.619,4.7538,.9886;/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 -8.649 -8.425 -8.052 -7.917 -7.686 -7.450 -7.275 -6.719 -6.705 -6.341 -2.549 -2.469 -1.621 -1.207 -1.170 -1.024 -0.390 -0.155 0.046 0.418 A A A A A A A A A A A A A A A A A A A A 0.00000000011255 0.00007715794764 0.00009392597086 1 2 3 4 5 6 7 8 9 10 74 74 8 8 8 8 8 8 8 1 -1.128043 3.062752 -0.556541 1.937179 5.131204 -0.820638 -2.224788 4.338150 -0.027372 -1.777381 2.341311 -2.031304 0.667175 3.761737 -0.893596 2.368078 5.590463 -2.441930 3.536368 4.570865 0.028741 1.272926 6.522479 -0.024708 -1.066071 1.820737 0.695822 3.618955 4.753801 0.988625 1 3 -3 -1.128043 3.062752 -0.556541 Rho 0.4361417E+07 3,-3 2 3 -3 1.937179 5.131204 -0.820638 Rho 0.4361417E+07 3,-3 3 3 -3 -2.224788 4.338150 -0.027372 Rho 0.3192292E+03 3,-3 4 3 -3 -1.777381 2.341311 -2.031304 Rho 0.3192226E+03 3,-3 5 3 -3 0.667175 3.761737 -0.893596 Rho 0.3187511E+03 3,-3 6 3 -3 2.368078 5.590463 -2.441930 Rho 0.3193313E+03 3,-3 7 3 -3 3.536368 4.570865 0.028741 Rho 0.3187019E+03 3,-3 8 3 -3 1.272926 6.522479 -0.024708 Rho 0.3193480E+03 3,-3 9 3 -3 -1.066071 1.820737 0.695822 Rho 0.3192243E+03 3,-3 10 3 -3 3.618955 4.753801 0.988625 Rho 0.4547265E+00 3,-3 11 3 -1 -0.179374 3.442861 -0.730947 Rho 0.1302127E+00 |GRAD(Rho)| 0.1121821E-15 GRAD(Rho)x 0.8033938E-16 GRAD(Rho)y -0.7787282E-16 GRAD(Rho)z -0.8138293E-17 Laplacian 0.5752754E+00 (-1/4)Del**2(Rho)) -0.1438189E+00 Diamond 0.9928086E+00 Metallicity 0.4007066E+01 Ellipticity 0.9463542E-02 Gb(Abramov) 0.1919279E+00 Vb(Abramov) -0.2400368E+00 Hb(Abramov) -0.4810899E-01 Ex_ueg -0.4874421E-01 Ec_ueg -0.7189150E-02 Delta_ex -0.5979821E-01 Delta_ec 0.1530557E-01 Delta_et -0.1998159E+00 Pxc 0.6780247E+01 Qxc -0.3906959E+01 3,-1 12 3 -1 2.778184 4.845285 -0.343995 Rho 0.1607145E+00 |GRAD(Rho)| 0.5524819E-13 GRAD(Rho)x -0.4444443E-13 GRAD(Rho)y 0.1425830E-13 GRAD(Rho)z -0.2955936E-13 Laplacian 0.6210491E+00 (-1/4)Del**2(Rho)) -0.1552623E+00 Diamond 0.1390585E+01 Metallicity 0.5271235E+01 Ellipticity 0.1049816E+00 Gb(Abramov) 0.2399122E+00 Vb(Abramov) -0.3245621E+00 Hb(Abramov) -0.8464991E-01 Ex_ueg -0.6453449E-01 Ec_ueg -0.9132888E-02 Delta_ex -0.6805253E-01 Delta_ec 0.1586487E-01 Delta_et -0.2141031E+00 Pxc 0.7066164E+01 Qxc -0.4289512E+01 3,-1 13 3 -1 -1.097515 2.390760 0.120299 Rho 0.2269911E+00 |GRAD(Rho)| 0.1163727E-11 GRAD(Rho)x -0.1949570E-13 GRAD(Rho)y 0.8189424E-12 GRAD(Rho)z -0.8265668E-12 Laplacian 0.8262605E+00 (-1/4)Del**2(Rho)) -0.2065651E+00 Diamond 0.2732511E+01 Metallicity 0.7044406E+01 Ellipticity 0.1308051E-01 Gb(Abramov) 0.3802315E+00 Vb(Abramov) -0.5538979E+00 Hb(Abramov) -0.1736664E+00 Ex_ueg -0.1022658E+00 Ec_ueg -0.1354449E-01 Delta_ex -0.9839000E-01 Delta_ec 0.1855091E-01 Delta_et -0.2563618E+00 Pxc 0.7550362E+01 Qxc -0.5303784E+01 3,-1 14 3 -1 1.576796 5.886800 -0.391160 Rho 0.2453055E+00 |GRAD(Rho)| 0.1129986E-13 GRAD(Rho)x 0.5152779E-14 GRAD(Rho)y -0.9593997E-14 GRAD(Rho)z -0.3015112E-14 Laplacian 0.8858206E+00 (-1/4)Del**2(Rho)) -0.2214552E+00 Diamond 0.3238304E+01 Metallicity 0.7477899E+01 Ellipticity 0.1238316E-01 Gb(Abramov) 0.4236400E+00 Vb(Abramov) -0.6258248E+00 Hb(Abramov) -0.2021848E+00 Ex_ueg -0.1134127E+00 Ec_ueg -0.1480664E-01 Delta_ex -0.1077519E+00 Delta_ec 0.1964314E-01 Delta_et -0.2731925E+00 Pxc 0.7659581E+01 Qxc -0.5485470E+01 3,-1 15 3 -1 -1.723415 3.750410 -0.270198 Rho 0.2277998E+00 |GRAD(Rho)| 0.7574794E-11 GRAD(Rho)x -0.4717869E-11 GRAD(Rho)y 0.5472679E-11 GRAD(Rho)z 0.2273542E-11 Laplacian 0.8309528E+00 (-1/4)Del**2(Rho)) -0.2077382E+00 Diamond 0.2762249E+01 Metallicity 0.7046268E+01 Ellipticity 0.1288560E-01 Gb(Abramov) 0.3824553E+00 Vb(Abramov) -0.5571724E+00 Hb(Abramov) -0.1747171E+00 Ex_ueg -0.1027518E+00 Ec_ueg -0.1359983E-01 Delta_ex -0.9905404E-01 Delta_ec 0.1866192E-01 Delta_et -0.2580427E+00 Pxc 0.7555377E+01 Qxc -0.5307817E+01 3,-1 16 3 -1 -1.481606 2.671903 -1.352414 Rho 0.2266807E+00 |GRAD(Rho)| 0.8540772E-16 GRAD(Rho)x 0.1390489E-16 GRAD(Rho)y -0.3981732E-16 GRAD(Rho)z 0.7426785E-16 Laplacian 0.8246655E+00 (-1/4)Del**2(Rho)) -0.2061664E+00 Diamond 0.2721239E+01 Metallicity 0.7041949E+01 Ellipticity 0.1310113E-01 Gb(Abramov) 0.3794131E+00 Vb(Abramov) -0.5526598E+00 Hb(Abramov) -0.1732467E+00 Ex_ueg -0.1020793E+00 Ec_ueg -0.1352325E-01 Delta_ex -0.9815652E-01 Delta_ec 0.1850694E-01 Delta_et -0.2556735E+00 Pxc 0.7548431E+01 Qxc -0.5303770E+01 3,-1 17 3 -1 1.250138 4.406805 -0.855131 Rho 0.1651208E+00 |GRAD(Rho)| 0.3701082E-15 GRAD(Rho)x 0.3458605E-16 GRAD(Rho)y -0.3405479E-15 GRAD(Rho)z 0.1407515E-15 Laplacian 0.6983972E+00 (-1/4)Del**2(Rho)) -0.1745993E+00 Diamond 0.1584859E+01 Metallicity 0.4903584E+01 Ellipticity 0.1291876E-01 Gb(Abramov) 0.2590933E+00 Vb(Abramov) -0.3435872E+00 Hb(Abramov) -0.8449397E-01 Ex_ueg -0.6690431E-01 Ec_ueg -0.9418388E-02 Delta_ex -0.7677401E-01 Delta_ec 0.1724169E-01 Delta_et -0.2322742E+00 Pxc 0.7103584E+01 Qxc -0.4452812E+01 3,-1 18 3 -1 2.169591 5.382243 -1.699182 Rho 0.2429105E+00 |GRAD(Rho)| 0.1966603E-14 GRAD(Rho)x -0.1961186E-14 GRAD(Rho)y -0.3279712E-17 GRAD(Rho)z -0.1458252E-15 Laplacian 0.8675874E+00 (-1/4)Del**2(Rho)) -0.2168969E+00 Diamond 0.3117757E+01 Metallicity 0.7511219E+01 Ellipticity 0.1495128E-01 Gb(Abramov) 0.4161245E+00 Vb(Abramov) -0.6153522E+00 Hb(Abramov) -0.1992277E+00 Ex_ueg -0.1119387E+00 Ec_ueg -0.1464054E-01 Delta_ex -0.1051765E+00 Delta_ec 0.1913927E-01 Delta_et -0.2654047E+00 Pxc 0.7645801E+01 Qxc -0.5495326E+01 3,-1 19 3 -1 3.597053 4.714540 0.774429 Rho 0.3305155E+00 |GRAD(Rho)| 0.9287290E-15 GRAD(Rho)x -0.3997191E-15 GRAD(Rho)y -0.6639115E-15 GRAD(Rho)z 0.5118434E-15 Laplacian -0.1752769E+01 (-1/4)Del**2(Rho)) 0.4381923E+00 Diamond 0.6336282E+01 Metallicity -0.6211666E+01 Ellipticity 0.1940163E-02 Gb(Abramov) 0.1615225E+00 Vb(Abramov) -0.7612373E+00 Hb(Abramov) -0.5997148E+00 Ex_ueg -0.1687747E+00 Ec_ueg -0.2092139E-01 Delta_ex 0.1768836E+00 Delta_ec 0.6095797E-01 Delta_et -0.1467058E+01 Pxc 0.8067090E+01 Qxc 0.2901731E+01 3,-1 1 2 3 4 5 6 7 8 9 15 16 11 13 17 18 12 19 14 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.763380 1.765516 1.955758 1.764895 1.869138 1.739304 1.895476 0.980644 1.735045 1.763468 1.765601 1.955940 1.764984 1.869335 1.739365 1.896682 0.980862 1.735098 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 2.2505 -0.8740 -0.8763 -1.0411 -0.7936 -0.7743 -0.7899 -0.8750 2.4304 0.3434 2.1031 1.9572 1.9565 1.9308 1.9689 1.8866 1.9699 1.9566 2.0905 0.5624 6.1821 4.8843 4.8875 5.0809 4.7885 4.8549 4.7828 4.8861 6.1216 0.0942 3.4388 0.0326 0.0323 0.0294 0.0362 0.0328 0.0372 0.0323 3.3317 0.0000 14.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0258 0.0000 1 2 3 4 5 6 7 8 9 10 W O O O O O O O W H 2.360409 -0.917612 -0.921883 -0.980050 -0.825065 -0.550704 -0.817511 -0.920641 2.437166 0.135890 1.916763 -0.809168 -0.814601 -0.733486 -0.694625 -0.720332 -0.699644 -0.813277 1.942122 0.426247 2.118831 -0.855925 -0.857278 -0.969197 -0.848478 -0.851530 -0.865381 -0.862613 2.574395 0.417177 8.09650258 -16.97647864 5.86051625 19.70024953 24.50449801 23.12702919 8.88908295 -50.89653002 29.53453717 26.39203201 -61.6753 75.0502 -24.8255 -68.9007 -2.9285 -83.2798 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 Mar07-2024 15:35:16 Nodes: 1 Procs: 1 0 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 15:35:17 Nodes: 1 Procs: 1 Mar07-2024 15:35:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 15:35:20 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -3.04649908 -3.05810784 -3.05975269 -3.06016770 -3.06026171 -3.06029185 -3.06034236 -3.06037806 -3.06046627 -3.06047473 GEOMETRY CONVERGED