ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:50:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 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 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:50:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 0 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:50:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 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 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 0 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 17:50:23 Nodes: 1 Procs: 1 Mar08-2024 17:50:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:50:25 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) 0.46 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 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 0 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 17:50:23 Nodes: 1 Procs: 1 Mar08-2024 17:50:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 17:50:25 Nodes: 1 Procs: 1 Mar08-2024 17:50:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:50:26 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4728,-.648,-1.0446;-.9675,1.8088,-.274;-2.6782,1.148,-.4719;-1.0195,-1.8216,-1.337;.4848,-.8022,-1.0587;.8237,1.0532,-.5061;-1.0838,-3.3524,-.3169;1.7274,1.9054,-1.6678;1.7348,1.1295,.9273;-3.4566,2.0389,-1.6686;-3.6099,1.3084,1.0971;-1.0343,-2.394,-2.923;-.9744,-3.2495,.6627;-4.4422,1.8395,1.1607;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 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.O ADF 2019 Mar08-2024 17:50:25 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar08-2024 17:50:22 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar08-2024 17:50:24 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar08-2024 17:50:21 1 1 Hydrogen TZP 1 1 -3.47379075 0.02275855 0.00100000 F 0.00567728 0.00066667 F 0.02275855 0.00567728 0.01484357 0.01000000 F 0.00299108 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4701,-.6493,-1.0437;-.9692,1.8097,-.2752;-2.679,1.1493,-.4714;-1.0198,-1.8197,-1.3314;.4829,-.8019,-1.0559;.8237,1.055,-.5056;-1.0826,-3.3522,-.316;1.7257,1.9044,-1.6683;1.7349,1.1328,.9255;-3.4557,2.0391,-1.6672;-3.6095,1.3104,1.0967;-1.0345,-2.3918,-2.929;-.9742,-3.2643,.6629;-4.4411,1.8426,1.1578;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 2 2 -3.47422352 0.00625336 0.00100000 F 0.00182491 0.00066667 F 0.00625336 0.00182491 0.01839286 0.01000000 F 0.00350402 0.00666667 T Cartesian 519.7145999999999 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AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4675,-.6547,-1.0416;-.9738,1.8077,-.2761;-2.6821,1.1496,-.4706;-1.0201,-1.8163,-1.3228;.4814,-.8013,-1.0517;.8242,1.0582,-.506;-1.0787,-3.354,-.319;1.7233,1.9035,-1.6732;1.7402,1.14,.9215;-3.4558,2.0408,-1.667;-3.611,1.3178,1.0968;-1.0316,-2.3768,-2.9247;-.9755,-3.303,.6623;-4.4415,1.8526,1.1514;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 4 4 -3.47468273 0.00218099 0.00100000 F 0.00069986 0.00066667 F 0.00218099 0.00069986 0.01008934 0.01000000 F 0.00216153 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4678,-.656,-1.0417;-.9752,1.8063,-.2763;-2.6832,1.1489,-.4705;-1.0194,-1.8158,-1.3206;.4828,-.8005,-1.0502;.8246,1.0592,-.5061;-1.0783,-3.3552,-.3201;1.7224,1.9035,-1.6753;1.7424,1.143,.9201;-3.4562,2.041,-1.6669;-3.6113,1.3198,1.0973;-1.0291,-2.3728,-2.9232;-.9789,-3.3131,.6619;-4.4413,1.8555,1.1508;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 5 5 -3.47477411 0.00189354 0.00100000 F 0.00067835 0.00066667 F 0.00189354 0.00067835 0.00663643 0.01000000 T 0.00169583 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4691,-.6567,-1.042;-.9763,1.8045,-.2762;-2.6843,1.148,-.4705;-1.0186,-1.8156,-1.3189;.4846,-.7998,-1.0484;.825,1.0598,-.5061;-1.0788,-3.3565,-.3214;1.7213,1.9032,-1.6773;1.7445,1.1457,.9191;-3.4566,2.041,-1.6669;-3.6117,1.3216,1.0979;-1.0264,-2.3698,-2.9219;-.9811,-3.3197,.661;-4.4411,1.8583,1.1507;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 6 6 -3.47483291 0.00122662 0.00100000 F 0.00043895 0.00066667 T 0.00122662 0.00043895 0.00508867 0.01000000 T 0.00111878 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4702,-.6562,-1.0432;-.9762,1.8032,-.2755;-2.6846,1.1473,-.4706;-1.0178,-1.8157,-1.3197;.4858,-.7994,-1.0479;.8254,1.0596,-.5058;-1.0804,-3.3561,-.3216;1.7209,1.9028,-1.6778;1.7453,1.1458,.9191;-3.4571,2.0406,-1.6666;-3.6116,1.3204,1.0982;-1.0246,-2.3713,-2.9222;-.9829,-3.3146,.6609;-4.4405,1.8577,1.1519;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 7 7 -3.47479327 0.00137682 0.00100000 F 0.00029614 0.00066667 T 0.00137682 0.00029614 0.00240828 0.01000000 T 0.00045859 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4706,-.6561,-1.0437;-.9761,1.8027,-.2751;-2.6848,1.147,-.4707;-1.0176,-1.8156,-1.3201;.486,-.7993,-1.0479;.8256,1.0594,-.5055;-1.0805,-3.3558,-.3216;1.7208,1.9026,-1.6777;1.7457,1.1455,.9193;-3.4572,2.0406,-1.6666;-3.6118,1.32,1.0982;-1.0248,-2.3722,-2.9224;-.9827,-3.3122,.6609;-4.4404,1.8576,1.1521;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 8 8 -3.47472793 0.00125830 0.00100000 F 0.00030752 0.00066667 T 0.00125830 0.00030752 0.00073066 0.01000000 T 0.00028958 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;3;7;11;1;2;5;8;9;10;12;4/rA:14nOOMoWOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4709,-.6562,-1.044;-.9764,1.802,-.2753;-2.6853,1.1468,-.4708;-1.0176,-1.8153,-1.32;.486,-.7992,-1.0474;.8256,1.0593,-.5051;-1.0801,-3.3557,-.3219;1.7207,1.902,-1.6778;1.7461,1.1456,.9195;-3.4575,2.0405,-1.6666;-3.6118,1.3201,1.0983;-1.0248,-2.3722,-2.9224;-.9824,-3.3119,.6605;-4.4401,1.8583,1.1523;/R:/0/N:3,6,11,10,8,9,7,12,2,1,5,4/E:(5,6)/CRV:4.1,5.1,6.1,8.1 9 9 CONVERGED -3.47472775 0.00098481 0.00100000 T 0.00027141 0.00066667 T 0.00098481 0.00027141 0.00237706 0.01000000 T 0.00102367 0.00666667 T NOSYM 2 O O Mo W O Mo O O O O O O H H 15.99491400 15.99491400 97.90540600 183.95093200 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 4725.7706 5843.2214 9195.4017 1 NOSYM 298.15 44.665 33.895 48.011 126.571 0.889 0.889 36.269 38.047 2.981 2.981 40.679 46.640 1107.17 126.08 1287.63 1.259460 -124.018 -106.726 -100.710 -92.218 25.242 87.314 95.390 105.324 110.992 124.807 137.500 163.659 173.797 193.113 200.557 234.468 238.265 258.466 263.534 334.324 442.318 445.703 461.573 657.943 663.876 674.443 760.873 775.224 810.510 841.995 955.982 994.339 1012.219 1014.884 3527.046 3530.775 O O Mo W O Mo O O O O O O H H 0.000 -0.064 0.225 0.004 0.002 -0.006 0.001 -0.004 -0.001 0.020 -0.000 0.001 0.015 0.024 -0.134 -0.001 0.002 0.006 -0.061 -0.020 -0.039 0.021 0.055 0.063 -0.030 -0.054 0.028 0.034 -0.108 -0.101 -0.048 0.124 -0.043 -0.213 0.064 -0.023 0.857 -0.179 -0.125 -0.049 0.129 -0.119 -0.019 -0.069 0.211 -0.004 0.095 -0.282 0.001 0.007 -0.004 -0.014 -0.004 0.008 -0.018 -0.073 0.310 -0.000 0.001 0.003 0.075 -0.197 -0.289 0.105 -0.185 -0.050 -0.091 0.161 0.053 -0.162 -0.148 -0.015 0.168 0.141 0.079 0.117 0.289 -0.095 -0.382 -0.333 -0.240 0.109 0.046 0.100 -0.041 -0.053 0.123 -0.004 -0.039 0.097 -0.004 0.004 0.014 -0.037 0.001 -0.005 -0.041 0.049 -0.080 0.005 -0.007 0.002 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0.1125604E+00 Gb(Abramov) 0.2710389E+00 Vb(Abramov) -0.3774770E+00 Hb(Abramov) -0.1064381E+00 Ex_ueg -0.7379867E-01 Ec_ueg -0.1024133E-01 Delta_ex -0.7402142E-01 Delta_ec 0.1648145E-01 Delta_et -0.2254730E+00 Pxc 0.7205968E+01 Qxc -0.4491195E+01 3,-1 17 3 +1 -0.937534 0.153867 -0.768530 Rho 0.8799314E-02 |GRAD(Rho)| 0.1387570E-16 GRAD(Rho)x 0.4670530E-17 GRAD(Rho)y 0.1270617E-16 GRAD(Rho)z 0.3045395E-17 Laplacian 0.3064934E-01 (-1/4)Del**2(Rho)) -0.7662335E-02 Diamond 0.7154453E-03 Metallicity 0.8432184E+00 Ellipticity -0.1368918E+01 Gb(Abramov) 0.6185060E-02 Vb(Abramov) -0.4707786E-02 Hb(Abramov) 0.1477275E-02 Ex_ueg -0.1341684E-02 Ec_ueg -0.3139068E-03 Delta_ex -0.1351176E-02 Delta_ec 0.3292342E-03 Delta_et -0.2345904E-02 Pxc 0.4274147E+01 Qxc -0.4103995E+01 3,+1 18 3 -1 -3.100433 1.627556 -1.114337 Rho 0.2642683E+00 |GRAD(Rho)| 0.1097342E-13 GRAD(Rho)x 0.5041865E-14 GRAD(Rho)y -0.5841139E-14 GRAD(Rho)z 0.7802353E-14 Laplacian 0.8980722E+00 (-1/4)Del**2(Rho)) -0.2245181E+00 Diamond 0.3671853E+01 Metallicity 0.8350459E+01 Ellipticity 0.3362789E-02 Gb(Abramov) 0.4621502E+00 Vb(Abramov) -0.6997823E+00 Hb(Abramov) -0.2376321E+00 Ex_ueg -0.1252502E+00 Ec_ueg -0.1613283E-01 Delta_ex -0.1117767E+00 Delta_ec 0.2014465E-01 Delta_et -0.2839664E+00 Pxc 0.7763686E+01 Qxc -0.5548703E+01 3,-1 19 3 -1 -0.128231 1.437553 -0.386942 Rho 0.1213522E+00 |GRAD(Rho)| 0.1648866E-14 GRAD(Rho)x 0.1567675E-14 GRAD(Rho)y -0.4883179E-15 GRAD(Rho)z -0.1506601E-15 Laplacian 0.5209413E+00 (-1/4)Del**2(Rho)) -0.1302353E+00 Diamond 0.8150274E+00 Metallicity 0.3934630E+01 Ellipticity 0.2331772E-01 Gb(Abramov) 0.1722282E+00 Vb(Abramov) -0.2142211E+00 Hb(Abramov) -0.4199287E-01 Ex_ueg -0.4437265E-01 Ec_ueg -0.6635745E-02 Delta_ex -0.5309952E-01 Delta_ec 0.1383222E-01 Delta_et -0.1780018E+00 Pxc 0.6686913E+01 Qxc -0.3838828E+01 3,-1 20 3 -1 0.634063 0.083230 -0.787431 Rho 0.1199820E+00 |GRAD(Rho)| 0.1011788E-12 GRAD(Rho)x 0.1231858E-13 GRAD(Rho)y 0.9625860E-13 GRAD(Rho)z 0.2863025E-13 Laplacian 0.5198230E+00 (-1/4)Del**2(Rho)) -0.1299557E+00 Diamond 0.8033315E+00 Metallicity 0.3869168E+01 Ellipticity 0.2224805E-01 Gb(Abramov) 0.1704406E+00 Vb(Abramov) -0.2109254E+00 Hb(Abramov) -0.4048485E-01 Ex_ueg -0.4370586E-01 Ec_ueg -0.6550641E-02 Delta_ex -0.5285646E-01 Delta_ec 0.1386527E-01 Delta_et -0.1781212E+00 Pxc 0.6671997E+01 Qxc -0.3812149E+01 3,-1 21 3 -1 -1.046055 -2.621929 -0.760025 Rho 0.1869275E+00 |GRAD(Rho)| 0.1536704E-13 GRAD(Rho)x -0.5036900E-14 GRAD(Rho)y -0.1305076E-13 GRAD(Rho)z 0.6360282E-14 Laplacian 0.7043007E+00 (-1/4)Del**2(Rho)) -0.1760752E+00 Diamond 0.1891583E+01 Metallicity 0.5979206E+01 Ellipticity 0.1299063E+00 Gb(Abramov) 0.2928484E+00 Vb(Abramov) -0.4096217E+00 Hb(Abramov) -0.1167732E+00 Ex_ueg -0.7893735E-01 Ec_ueg -0.1084800E-01 Delta_ex -0.8014369E-01 Delta_ec 0.1731742E-01 Delta_et -0.2379969E+00 Pxc 0.7276676E+01 Qxc -0.4627922E+01 3,-1 22 3 -1 -1.773389 1.481728 -0.372899 Rho 0.1683524E+00 |GRAD(Rho)| 0.1142662E-12 GRAD(Rho)x -0.1084575E-12 GRAD(Rho)y -0.3463962E-13 GRAD(Rho)z -0.9687519E-14 Laplacian 0.6789633E+00 (-1/4)Del**2(Rho)) -0.1697408E+00 Diamond 0.1561937E+01 Metallicity 0.5209538E+01 Ellipticity 0.2150957E-01 Gb(Abramov) 0.2605391E+00 Vb(Abramov) -0.3513373E+00 Hb(Abramov) -0.9079826E-01 Ex_ueg -0.6865585E-01 Ec_ueg -0.9628506E-02 Delta_ex -0.7487031E-01 Delta_ec 0.1644830E-01 Delta_et -0.2214699E+00 Pxc 0.7130479E+01 Qxc -0.4551857E+01 3,-1 23 3 -1 1.308867 1.513182 -1.133852 Rho 0.2524946E+00 |GRAD(Rho)| 0.5864506E-15 GRAD(Rho)x -0.4463118E-15 GRAD(Rho)y -0.9253666E-16 GRAD(Rho)z 0.3690082E-15 Laplacian 0.8502705E+00 (-1/4)Del**2(Rho)) -0.2125676E+00 Diamond 0.3287099E+01 Metallicity 0.8174782E+01 Ellipticity 0.3864402E-02 Gb(Abramov) 0.4313274E+00 Vb(Abramov) -0.6500872E+00 Hb(Abramov) -0.2187598E+00 Ex_ueg -0.1178658E+00 Ec_ueg -0.1530710E-01 Delta_ex -0.1045548E+00 Delta_ec 0.1930273E-01 Delta_et -0.2715274E+00 Pxc 0.7700074E+01 Qxc -0.5416581E+01 3,-1 24 3 -1 1.322562 1.107410 0.259692 Rho 0.2527817E+00 |GRAD(Rho)| 0.8903021E-15 GRAD(Rho)x -0.3421200E-15 GRAD(Rho)y -0.4828765E-16 GRAD(Rho)z -0.8205242E-15 Laplacian 0.8495529E+00 (-1/4)Del**2(Rho)) -0.2123882E+00 Diamond 0.3293579E+01 Metallicity 0.8197202E+01 Ellipticity 0.3522274E-02 Gb(Abramov) 0.4317570E+00 Vb(Abramov) -0.6511257E+00 Hb(Abramov) -0.2193688E+00 Ex_ueg -0.1180446E+00 Ec_ueg -0.1532715E-01 Delta_ex -0.1045212E+00 Delta_ec 0.1932211E-01 Delta_et -0.2720028E+00 Pxc 0.7701665E+01 Qxc -0.5409407E+01 3,-1 25 3 -1 -1.785627 -1.186754 -1.168211 Rho 0.1616631E+00 |GRAD(Rho)| 0.1993323E-12 GRAD(Rho)x 0.1483040E-12 GRAD(Rho)y -0.1294773E-12 GRAD(Rho)z -0.3122333E-13 Laplacian 0.6696655E+00 (-1/4)Del**2(Rho)) -0.1674164E+00 Diamond 0.1498748E+01 Metallicity 0.4936738E+01 Ellipticity 0.3276087E-01 Gb(Abramov) 0.2493594E+00 Vb(Abramov) -0.3313024E+00 Hb(Abramov) -0.8194302E-01 Ex_ueg -0.6504286E-01 Ec_ueg -0.9194254E-02 Delta_ex -0.7338436E-01 Delta_ec 0.1689920E-01 Delta_et -0.2277829E+00 Pxc 0.7074295E+01 Qxc -0.4342475E+01 3,-1 26 3 -1 -1.021260 -2.118375 -2.192811 Rho 0.2727641E+00 |GRAD(Rho)| 0.3218825E-15 GRAD(Rho)x -0.1316289E-16 GRAD(Rho)y 0.1487525E-15 GRAD(Rho)z -0.2851452E-15 Laplacian 0.9420265E+00 (-1/4)Del**2(Rho)) -0.2355066E+00 Diamond 0.3910626E+01 Metallicity 0.8391935E+01 Ellipticity 0.5730929E-02 Gb(Abramov) 0.4863971E+00 Vb(Abramov) -0.7372876E+00 Hb(Abramov) -0.2508905E+00 Ex_ueg -0.1306476E+00 Ec_ueg -0.1673338E-01 Delta_ex -0.1178195E+00 Delta_ec 0.2020076E-01 Delta_et -0.2813759E+00 Pxc 0.7807601E+01 Qxc -0.5832429E+01 3,-1 27 3 -1 -0.217975 -1.260430 -1.171561 Rho 0.1820132E+00 |GRAD(Rho)| 0.3146062E-15 GRAD(Rho)x -0.2593954E-15 GRAD(Rho)y -0.1367721E-15 GRAD(Rho)z -0.1139496E-15 Laplacian 0.7440069E+00 (-1/4)Del**2(Rho)) -0.1860017E+00 Diamond 0.1903439E+01 Metallicity 0.5414282E+01 Ellipticity 0.2399590E-01 Gb(Abramov) 0.2918454E+00 Vb(Abramov) -0.3976891E+00 Hb(Abramov) -0.1058437E+00 Ex_ueg -0.7618254E-01 Ec_ueg -0.1052343E-01 Delta_ex -0.8385183E-01 Delta_ec 0.1798421E-01 Delta_et -0.2451572E+00 Pxc 0.7239324E+01 Qxc -0.4662527E+01 3,-1 28 3 -1 -4.260695 1.742696 1.136577 Rho 0.3191375E+00 |GRAD(Rho)| 0.7894840E-13 GRAD(Rho)x 0.2784531E-13 GRAD(Rho)y -0.8228438E-15 GRAD(Rho)z -0.7387023E-13 Laplacian -0.1789069E+01 (-1/4)Del**2(Rho)) 0.4472673E+00 Diamond 0.6258746E+01 Metallicity -0.5740492E+01 Ellipticity 0.3003081E-02 Gb(Abramov) 0.1297442E+00 Vb(Abramov) -0.7067557E+00 Hb(Abramov) -0.5770115E+00 Ex_ueg -0.1610728E+00 Ec_ueg -0.2008159E-01 Delta_ex 0.1778756E+00 Delta_ec 0.6259108E-01 Delta_et -0.1483508E+01 Pxc 0.8020917E+01 Qxc 0.2841868E+01 3,-1 29 3 -1 -1.003100 -3.316534 0.447585 Rho 0.3192538E+00 |GRAD(Rho)| 0.3468873E-12 GRAD(Rho)x 0.6311513E-13 GRAD(Rho)y 0.3270115E-12 GRAD(Rho)z -0.9700891E-13 Laplacian -0.1786864E+01 (-1/4)Del**2(Rho)) 0.4467159E+00 Diamond 0.6176614E+01 Metallicity -0.5751069E+01 Ellipticity 0.5508319E-02 Gb(Abramov) 0.1303717E+00 Vb(Abramov) -0.7074593E+00 Hb(Abramov) -0.5770876E+00 Ex_ueg -0.1611511E+00 Ec_ueg -0.2009014E-01 Delta_ex 0.1779625E+00 Delta_ec 0.6201270E-01 Delta_et -0.1471831E+01 Pxc 0.8021401E+01 Qxc 0.2869775E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 25 22 19 18 16 27 21 26 20 23 24 29 28 1 1 2 2 3 3 4 4 4 5 6 6 7 11 3 4 3 6 10 11 5 7 12 6 8 9 13 14 1.904038 1.879317 1.840582 1.962589 1.680806 1.830452 1.835063 1.836570 1.696355 1.965638 1.698894 1.698296 0.988241 0.989254 1.904378 1.879570 1.840894 1.962887 1.680815 1.832093 1.835287 1.838028 1.696367 1.965927 1.699026 1.698455 0.988630 0.989561 23 23 22 23 21 23 22 22 21 23 21 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O Mo W O Mo O O O O O O H H -0.9289 -0.9047 2.5499 2.6559 -0.9310 2.3660 -0.6522 -0.5723 -0.5686 -0.5308 -0.6010 -0.6050 0.3621 0.3607 1.9512 1.9558 1.9031 2.0573 1.9510 1.9377 1.8959 2.0010 2.0017 2.0119 1.9027 1.9957 0.5518 0.5541 4.9444 4.9174 6.0459 6.0625 4.9458 6.0690 4.7200 4.5313 4.5268 4.4748 4.6655 4.5646 0.0862 0.0851 0.0333 0.0315 3.5011 3.1982 0.0343 3.6274 0.0363 0.0399 0.0401 0.0441 0.0328 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 14.0260 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 O O Mo W O Mo O O O O O O H H -0.999296 -1.141988 3.187978 2.547562 -0.988881 3.124292 -0.444558 -0.846429 -0.841616 -0.787941 -0.576041 -0.620782 0.190704 0.196994 -0.750656 -0.868975 2.342900 2.009353 -0.777303 2.350585 -0.553292 -0.563800 -0.559012 -0.485081 -0.641784 -0.441823 0.455130 0.483759 -0.473202 -0.836990 1.372760 1.571050 -0.838291 2.746596 -0.364916 -0.631809 -0.619475 -0.176580 -0.289617 -0.309515 0.418671 0.431316 -17.12585210 -0.84725343 -1.16536314 17.18635272 29.22481345 -15.63320790 -4.68221717 -0.35309750 -0.20738769 -28.87171596 -84.0944 81.0620 -20.7949 -60.5885 -10.1364 -94.5522 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 0 Mar08-2024 17:50:21 Nodes: 1 Procs: 1 Mar08-2024 17:50:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 17:50:23 Nodes: 1 Procs: 1 Mar08-2024 17:50:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 17:50:25 Nodes: 1 Procs: 1 Mar08-2024 17:50:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 17:50:26 Nodes: 1 Procs: 24 *** (NO TITLE) *** 2 -3.47379075 -3.47422352 -3.47448835 -3.47468273 -3.47477411 -3.47483291 -3.47479327 -3.47472793 -3.47472775 GEOMETRY CONVERGED