ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:13:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.04 0.41 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 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:13:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.72 0.05 0.80 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 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 0 Mar03-2024 22:13:40 Nodes: 1 Procs: 1 Mar03-2024 22:13:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:13:41 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 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 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 0 Mar03-2024 22:13:40 Nodes: 1 Procs: 1 Mar03-2024 22:13:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 22:13:41 Nodes: 1 Procs: 1 Mar03-2024 22:13:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:13:42 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 431.8145999999999 AuxInfo=1/1/N:6;3;4;7;11;1;2;5;8;9;10;12/rA:14nOOMoMoOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4734,-.6493,-1.0448;-.97,1.8082,-.2747;-2.6794,1.1465,-.4721;-1.0192,-1.822,-1.3367;.4841,-.8028,-1.0566;.8227,1.0534,-.5052;-1.0841,-3.3538,-.3183;1.7257,1.904,-1.6666;1.7342,1.1316,.9262;-3.4568,2.0388,-1.6667;-3.6086,1.3075,1.0975;-1.0327,-2.3922,-2.922;-.9736,-3.2496,.6608;-4.4374,1.8437,1.1583;/R:/0/N:3,4,6,11,10,7,12,8,9,1,2,5/E:(1,2)(4,6)(5,7)(8,9)(11,12)/CRV:5.1,7.1,8.1,9.1 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 Mar03-2024 22:13:41 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar03-2024 22:13:40 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar03-2024 22:13:39 1 1 Hydrogen TZP 1 1 -3.42094747 0.00067783 0.00100000 T 0.00027580 0.00066667 T 0.00067783 0.00027580 0.00084475 0.01000000 T 0.00041261 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:6;3;4;7;11;1;2;5;8;9;10;12/rA:14nOOMoMoOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4733,-.6494,-1.0455;-.9704,1.8079,-.2744;-2.6796,1.1462,-.4724;-1.019,-1.8222,-1.3363;.4843,-.803,-1.0557;.8227,1.0536,-.505;-1.0843,-3.3545,-.3183;1.7253,1.9041,-1.6672;1.7349,1.1325,.9263;-3.457,2.0394,-1.6667;-3.6087,1.307,1.0976;-1.033,-2.3915,-2.9221;-.9736,-3.2504,.6608;-4.4368,1.8444,1.158;/R:/0/N:3,4,6,11,10,7,12,8,9,1,2,5/E:(1,2)(4,6)(5,7)(8,9)(11,12)/CRV:5.1,7.1,8.1,9.1 2 2 CONVERGED -3.42095447 0.00053966 0.00100000 T 0.00021154 0.00066667 T 0.00053966 0.00021154 0.00356283 0.01000000 T 0.00143648 0.00666667 T NOSYM 2 O O Mo Mo O Mo O O O O O O H H 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 4703.9238 4820.0061 8149.9231 1 NOSYM 298.15 44.132 33.579 47.283 124.994 0.889 0.889 36.206 37.984 2.981 2.981 40.654 46.616 911.26 109.46 1061.09 1.258666 -121.884 -106.432 -94.951 -91.092 28.080 90.534 98.508 106.935 118.070 126.887 139.649 169.184 177.615 196.738 202.127 235.249 240.062 255.643 261.169 334.354 445.969 452.716 468.664 650.662 661.168 697.615 756.787 772.628 803.847 820.803 953.633 992.015 1006.160 1012.413 3498.014 3529.753 O O Mo Mo O Mo O O O O O O H H -0.014 0.047 -0.175 -0.006 0.000 -0.006 -0.002 0.006 0.002 -0.032 0.002 -0.003 -0.025 -0.022 0.133 0.001 -0.004 -0.006 0.067 0.010 0.019 -0.013 -0.061 -0.061 0.024 0.050 -0.023 -0.035 0.090 0.088 0.049 -0.094 0.041 0.215 -0.047 0.016 -0.888 0.163 0.112 0.047 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3962.618471 102.382944 2994.882352 1135.689972 8573.777282 1372.995303 32.346587 107.957840 454.727409 169.735699 673.494097 199.288943 854.865646 870.547803 485.591779 854.538107 907.765869 47.130400 633.152528 0.225339 458.282462 1017.891326 410.478155 2409.509695 2694.026387 2863.682110 2230.916626 3340.866597 7427.421731 5529.198222 1202.449023 355.346522 397.427078 785.922049 713.587505 1104.917825 -121.062099 -2.731358 -71.278468 -25.931002 60.344802 31.157164 0.798693 2.893703 13.457664 5.398460 23.574975 8.451230 38.058753 42.929799 24.602169 50.389077 54.622894 3.020045 41.448446 0.018885 51.229015 115.506219 48.220300 392.972541 446.469112 500.747479 423.189424 647.004976 1496.544995 1137.573058 287.426016 88.358525 100.231110 199.441308 625.672273 977.580148 -121.884 -106.432 -94.951 -91.092 271.388 239.946 238.661 193.195 -0.345 0.026 -0.266 0.150 0.027 -0.044 0.020 -0.074 0.028 -0.002 0.011 0.027 117.663 2.553 69.325 27.919 0.04156527 0.03485048 0.03904598 0.02499788 14.912634 15.995125 18.114175 17.697746 1.000000 298.150000 4703.9238 4820.0061 8149.9231 1 NOSYM 298.15 44.132 33.579 54.683 132.395 0.889 0.889 38.830 40.607 2.981 2.981 47.790 53.752 431.8145999999999 AuxInfo=1/1/N:6;3;4;7;11;1;2;5;8;9;10;12/rA:14nOOMoMoOMoOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4733,-.6494,-1.0455;-.9704,1.8079,-.2744;-2.6796,1.1462,-.4724;-1.019,-1.8222,-1.3363;.4843,-.803,-1.0557;.8227,1.0536,-.505;-1.0843,-3.3545,-.3183;1.7253,1.9041,-1.6672;1.7349,1.1325,.9263;-3.457,2.0394,-1.6667;-3.6087,1.307,1.0976;-1.033,-2.3915,-2.9221;-.9736,-3.2504,.6608;-4.4368,1.8444,1.158;/R:/0/N:3,4,6,11,10,7,12,8,9,1,2,5/E:(1,2)(4,6)(5,7)(8,9)(11,12)/CRV:5.1,7.1,8.1,9.1 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 -10.755 -10.531 -10.253 -10.168 -9.999 -9.874 -9.790 -9.764 -9.618 -8.846 -6.336 -6.074 -5.844 -5.547 -5.099 -4.691 -4.414 -4.086 -3.551 -3.452 A A A A A A A A A A A A A A A A A A A A 0.00000000022100 0.00011646221710 0.00005427227753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 8 8 8 8 8 42 42 42 1 1 -2.473301 -0.649434 -1.045500 -0.970413 1.807941 -0.274355 0.484266 -0.802994 -1.055749 -1.084274 -3.354456 -0.318328 1.725331 1.904057 -1.667156 1.734857 1.132487 0.926294 -3.457022 2.039380 -1.666702 -3.608676 1.307003 1.097608 -1.033038 -2.391455 -2.922094 -2.679558 1.146213 -0.472373 -1.018974 -1.822243 -1.336263 0.822710 1.053575 -0.505004 -0.973559 -3.250410 0.660793 -4.436820 1.844392 1.157986 1 3 -3 -2.473301 -0.649434 -1.045500 Rho 0.3190378E+03 3,-3 2 3 -3 -0.970413 1.807941 -0.274355 Rho 0.3190486E+03 3,-3 3 3 -3 0.484266 -0.802994 -1.055749 Rho 0.3190531E+03 3,-3 4 3 -3 -1.084274 -3.354456 -0.318328 Rho 0.3189458E+03 3,-3 5 3 -3 1.725331 1.904057 -1.667156 Rho 0.3196741E+03 3,-3 6 3 -3 1.734857 1.132487 0.926294 Rho 0.3196819E+03 3,-3 7 3 -3 -3.457022 2.039380 -1.666702 Rho 0.3197724E+03 3,-3 8 3 -3 -3.608676 1.307003 1.097608 Rho 0.3189069E+03 3,-3 9 3 -3 -1.033038 -2.391455 -2.922094 Rho 0.3197656E+03 3,-3 10 3 -3 -2.679558 1.146213 -0.472373 Rho 0.1240646E+06 3,-3 11 3 -3 -1.018974 -1.822243 -1.336263 Rho 0.1240646E+06 3,-3 12 3 -3 0.822710 1.053575 -0.505004 Rho 0.1240636E+06 3,-3 13 3 -3 -0.973559 -3.250410 0.660793 Rho 0.4336423E+00 3,-3 14 3 -3 -4.436820 1.844392 1.157986 Rho 0.4342125E+00 3,-3 15 3 -1 -1.778361 -1.191615 -1.178123 Rho 0.1473368E+00 |GRAD(Rho)| 0.5653144E-15 GRAD(Rho)x 0.4739861E-15 GRAD(Rho)y -0.3024111E-15 GRAD(Rho)z -0.5886540E-16 Laplacian 0.6094232E+00 (-1/4)Del**2(Rho)) -0.1523558E+00 Diamond 0.1210630E+01 Metallicity 0.4647430E+01 Ellipticity 0.3650185E-01 Gb(Abramov) 0.2195810E+00 Vb(Abramov) -0.2868062E+00 Hb(Abramov) -0.6722521E-01 Ex_ueg -0.5747337E-01 Ec_ueg -0.8273248E-02 Delta_ex -0.6517871E-01 Delta_ec 0.1556629E-01 Delta_et -0.2067754E+00 Pxc 0.6946892E+01 Qxc -0.4187169E+01 3,-1 16 3 -1 -0.229406 -1.269807 -1.185003 Rho 0.1694413E+00 |GRAD(Rho)| 0.2376096E-15 GRAD(Rho)x -0.2325343E-15 GRAD(Rho)y 0.4700016E-16 GRAD(Rho)z -0.1330858E-16 Laplacian 0.6899430E+00 (-1/4)Del**2(Rho)) -0.1724858E+00 Diamond 0.1608722E+01 Metallicity 0.5182015E+01 Ellipticity 0.2587051E-01 Gb(Abramov) 0.2639611E+00 Vb(Abramov) -0.3554365E+00 Hb(Abramov) -0.9147537E-01 Ex_ueg -0.6924855E-01 Ec_ueg -0.9699440E-02 Delta_ex -0.7628182E-01 Delta_ec 0.1682524E-01 Delta_et -0.2270977E+00 Pxc 0.7139438E+01 Qxc -0.4533773E+01 3,-1 17 3 +1 -0.936167 0.145535 -0.775119 Rho 0.8593961E-02 |GRAD(Rho)| 0.7031126E-12 GRAD(Rho)x -0.5614600E-12 GRAD(Rho)y 0.4231545E-12 GRAD(Rho)z 0.8384072E-14 Laplacian 0.2984121E-01 (-1/4)Del**2(Rho)) -0.7460303E-02 Diamond 0.6739406E-03 Metallicity 0.8326306E+00 Ellipticity -0.1356987E+01 Gb(Abramov) 0.6008815E-02 Vb(Abramov) -0.4557327E-02 Hb(Abramov) 0.1451488E-02 Ex_ueg -0.1300098E-02 Ec_ueg -0.3047099E-03 Delta_ex -0.1307148E-02 Delta_ec 0.3201592E-03 Delta_et -0.2268941E-02 Pxc 0.4266676E+01 Qxc -0.4082807E+01 3,+1 18 3 -1 -3.097495 1.626627 -1.115123 Rho 0.2635067E+00 |GRAD(Rho)| 0.1193224E-15 GRAD(Rho)x -0.2911083E-16 GRAD(Rho)y 0.4044074E-16 GRAD(Rho)z -0.1084202E-15 Laplacian 0.8968968E+00 (-1/4)Del**2(Rho)) -0.2242242E+00 Diamond 0.3652099E+01 Metallicity 0.8321283E+01 Ellipticity 0.3404350E-02 Gb(Abramov) 0.4604549E+00 Vb(Abramov) -0.6966857E+00 Hb(Abramov) -0.2362307E+00 Ex_ueg -0.1247692E+00 Ec_ueg -0.1607919E-01 Delta_ex -0.1115355E+00 Delta_ec 0.2011727E-01 Delta_et -0.2834684E+00 Pxc 0.7759670E+01 Qxc -0.5544265E+01 3,-1 19 3 -1 -1.767668 1.484569 -0.373079 Rho 0.1671629E+00 |GRAD(Rho)| 0.5361374E-13 GRAD(Rho)x -0.5105747E-13 GRAD(Rho)y -0.1578049E-13 GRAD(Rho)z -0.4306299E-14 Laplacian 0.6741643E+00 (-1/4)Del**2(Rho)) -0.1685411E+00 Diamond 0.1538020E+01 Metallicity 0.5184984E+01 Ellipticity 0.2218275E-01 Gb(Abramov) 0.2580078E+00 Vb(Abramov) -0.3474746E+00 Hb(Abramov) -0.8946677E-01 Ex_ueg -0.6800984E-01 Ec_ueg -0.9551095E-02 Delta_ex -0.7421168E-01 Delta_ec 0.1636630E-01 Delta_et -0.2201993E+00 Pxc 0.7120633E+01 Qxc -0.4534419E+01 3,-1 20 3 -1 -1.048432 -2.615942 -0.772579 Rho 0.1746053E+00 |GRAD(Rho)| 0.8957390E-13 GRAD(Rho)x 0.1025968E-14 GRAD(Rho)y 0.6841768E-13 GRAD(Rho)z -0.5780530E-13 Laplacian 0.6357470E+00 (-1/4)Del**2(Rho)) -0.1589367E+00 Diamond 0.1575061E+01 Metallicity 0.5912321E+01 Ellipticity 0.1343466E+00 Gb(Abramov) 0.2625720E+00 Vb(Abramov) -0.3662073E+00 Hb(Abramov) -0.1036353E+00 Ex_ueg -0.7207672E-01 Ec_ueg -0.1003680E-01 Delta_ex -0.7113214E-01 Delta_ec 0.1593896E-01 Delta_et -0.2174622E+00 Pxc 0.7181246E+01 Qxc -0.4462784E+01 3,-1 21 3 -1 -1.026371 -2.127916 -2.189236 Rho 0.2615414E+00 |GRAD(Rho)| 0.6789703E-16 GRAD(Rho)x 0.8326334E-17 GRAD(Rho)y -0.1588356E-16 GRAD(Rho)z -0.6548581E-16 Laplacian 0.8795383E+00 (-1/4)Del**2(Rho)) -0.2198846E+00 Diamond 0.3530143E+01 Metallicity 0.8380292E+01 Ellipticity 0.1112768E-01 Gb(Abramov) 0.4537059E+00 Vb(Abramov) -0.6875272E+00 Hb(Abramov) -0.2338213E+00 Ex_ueg -0.1235300E+00 Ec_ueg -0.1594091E-01 Delta_ex -0.1090716E+00 Delta_ec 0.1961062E-01 Delta_et -0.2755044E+00 Pxc 0.7749243E+01 Qxc -0.5561865E+01 3,-1 22 3 -1 1.315166 1.097579 0.263329 Rho 0.2522148E+00 |GRAD(Rho)| 0.3947414E-14 GRAD(Rho)x -0.1507637E-14 GRAD(Rho)y -0.5030156E-15 GRAD(Rho)z -0.3613321E-14 Laplacian 0.8493677E+00 (-1/4)Del**2(Rho)) -0.2123419E+00 Diamond 0.3281759E+01 Metallicity 0.8168363E+01 Ellipticity 0.3504766E-02 Gb(Abramov) 0.4306423E+00 Vb(Abramov) -0.6489426E+00 Hb(Abramov) -0.2183003E+00 Ex_ueg -0.1176917E+00 Ec_ueg -0.1528757E-01 Delta_ex -0.1044262E+00 Delta_ec 0.1931110E-01 Delta_et -0.2717347E+00 Pxc 0.7698522E+01 Qxc -0.5407573E+01 3,-1 23 3 -1 1.310000 1.511481 -1.128120 Rho 0.2520062E+00 |GRAD(Rho)| 0.3582197E-15 GRAD(Rho)x 0.2846031E-16 GRAD(Rho)y -0.5654114E-16 GRAD(Rho)z 0.3525825E-15 Laplacian 0.8496168E+00 (-1/4)Del**2(Rho)) -0.2124042E+00 Diamond 0.3275341E+01 Metallicity 0.8154714E+01 Ellipticity 0.3580446E-02 Gb(Abramov) 0.4302854E+00 Vb(Abramov) -0.6481665E+00 Hb(Abramov) -0.2178812E+00 Ex_ueg -0.1175619E+00 Ec_ueg -0.1527301E-01 Delta_ex -0.1044137E+00 Delta_ec 0.1928489E-01 Delta_et -0.2711922E+00 Pxc 0.7697363E+01 Qxc -0.5414278E+01 3,-1 24 3 -1 -2.556162 0.198826 -0.773375 Rho 0.1453505E+00 |GRAD(Rho)| 0.6112661E-14 GRAD(Rho)x 0.2946899E-14 GRAD(Rho)y 0.5004731E-14 GRAD(Rho)z -0.1906061E-14 Laplacian 0.5991183E+00 (-1/4)Del**2(Rho)) -0.1497796E+00 Diamond 0.1165162E+01 Metallicity 0.4621624E+01 Ellipticity 0.2451537E-01 Gb(Abramov) 0.2152238E+00 Vb(Abramov) -0.2806681E+00 Hb(Abramov) -0.6544429E-01 Ex_ueg -0.5644259E-01 Ec_ueg -0.8146544E-02 Delta_ex -0.6380420E-01 Delta_ec 0.1524767E-01 Delta_et -0.2019134E+00 Pxc 0.6928409E+01 Qxc -0.4184521E+01 3,-1 25 3 -1 0.632327 0.078155 -0.791541 Rho 0.1203708E+00 |GRAD(Rho)| 0.3166203E-14 GRAD(Rho)x 0.6971251E-15 GRAD(Rho)y 0.2976975E-14 GRAD(Rho)z 0.8224825E-15 Laplacian 0.5160406E+00 (-1/4)Del**2(Rho)) -0.1290102E+00 Diamond 0.8009508E+00 Metallicity 0.3918602E+01 Ellipticity 0.2367839E-01 Gb(Abramov) 0.1702633E+00 Vb(Abramov) -0.2115165E+00 Hb(Abramov) -0.4125319E-01 Ex_ueg -0.4389482E-01 Ec_ueg -0.6574778E-02 Delta_ex -0.5251717E-01 Delta_ec 0.1376245E-01 Delta_et -0.1769136E+00 Pxc 0.6676243E+01 Qxc -0.3815976E+01 3,-1 26 3 -1 -0.126696 1.438106 -0.386257 Rho 0.1226248E+00 |GRAD(Rho)| 0.2996217E-15 GRAD(Rho)x -0.2980472E-15 GRAD(Rho)y 0.1708974E-16 GRAD(Rho)z 0.2547536E-16 Laplacian 0.5248020E+00 (-1/4)Del**2(Rho)) -0.1312005E+00 Diamond 0.8310850E+00 Metallicity 0.3974186E+01 Ellipticity 0.2289409E-01 Gb(Abramov) 0.1743695E+00 Vb(Abramov) -0.2175385E+00 Hb(Abramov) -0.4316903E-01 Ex_ueg -0.4499415E-01 Ec_ueg -0.6714898E-02 Delta_ex -0.5362225E-01 Delta_ec 0.1389256E-01 Delta_et -0.1790832E+00 Pxc 0.6700646E+01 Qxc -0.3859783E+01 3,-1 27 3 -1 -3.195243 1.251885 0.343061 Rho 0.1772089E+00 |GRAD(Rho)| 0.2572971E-13 GRAD(Rho)x -0.1983212E-13 GRAD(Rho)y -0.7786367E-15 GRAD(Rho)z 0.1637373E-13 Laplacian 0.6578832E+00 (-1/4)Del**2(Rho)) -0.1644708E+00 Diamond 0.1661529E+01 Metallicity 0.5856080E+01 Ellipticity 0.1121172E+00 Gb(Abramov) 0.2701729E+00 Vb(Abramov) -0.3758750E+00 Hb(Abramov) -0.1057021E+00 Ex_ueg -0.7351328E-01 Ec_ueg -0.1020747E-01 Delta_ex -0.7390053E-01 Delta_ec 0.1646520E-01 Delta_et -0.2251300E+00 Pxc 0.7201908E+01 Qxc -0.4488286E+01 3,-1 28 3 -1 -0.997142 -3.267426 0.447069 Rho 0.3181933E+00 |GRAD(Rho)| 0.7366154E-15 GRAD(Rho)x -0.2300982E-15 GRAD(Rho)y 0.1133989E-15 GRAD(Rho)z -0.6905055E-15 Laplacian -0.1755270E+01 (-1/4)Del**2(Rho)) 0.4388175E+00 Diamond 0.6078916E+01 Metallicity -0.5822206E+01 Ellipticity 0.5016594E-02 Gb(Abramov) 0.1332693E+00 Vb(Abramov) -0.7053561E+00 Hb(Abramov) -0.5720868E+00 Ex_ueg -0.1604377E+00 Ec_ueg -0.2001223E-01 Delta_ex 0.1744574E+00 Delta_ec 0.6114924E-01 Delta_et -0.1448505E+01 Pxc 0.8016983E+01 Qxc 0.2852978E+01 3,-1 29 3 -1 -4.257395 1.728960 1.140944 Rho 0.3193199E+00 |GRAD(Rho)| 0.1061065E-14 GRAD(Rho)x -0.9748502E-17 GRAD(Rho)y 0.4344102E-15 GRAD(Rho)z 0.9680141E-15 Laplacian -0.1789499E+01 (-1/4)Del**2(Rho)) 0.4473748E+00 Diamond 0.6261764E+01 Metallicity -0.5744578E+01 Ellipticity 0.2939637E-02 Gb(Abramov) 0.1300801E+00 Vb(Abramov) -0.7075350E+00 Hb(Abramov) -0.5774549E+00 Ex_ueg -0.1611955E+00 Ec_ueg -0.2009499E-01 Delta_ex 0.1779684E+00 Delta_ec 0.6258802E-01 Delta_et -0.1483849E+01 Pxc 0.8021675E+01 Qxc 0.2843490E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 24 15 19 26 18 27 16 20 21 25 23 22 28 29 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 1.896145 1.890791 1.843440 1.958968 1.681849 1.831381 1.837740 1.840688 1.684951 1.965888 1.699600 1.699075 0.990839 0.989068 1.896468 1.891113 1.843751 1.959261 1.681857 1.833029 1.838031 1.841988 1.684972 1.966159 1.699732 1.699237 0.991256 0.989373 23 23 22 23 21 23 22 23 20 23 21 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O Mo Mo O Mo O O O O O O H H -0.9127 -0.9063 2.5474 2.5050 -0.9088 2.3675 -0.6093 -0.5726 -0.5683 -0.5336 -0.6028 -0.5264 0.3614 0.3598 1.9560 1.9567 1.8928 1.9204 1.9577 1.9301 1.9043 2.0008 2.0015 2.0113 1.9020 2.0108 0.5538 0.5549 4.9261 4.9180 6.0505 6.0540 4.9197 6.0680 4.6696 4.5320 4.5268 4.4785 4.6682 4.4728 0.0848 0.0853 0.0306 0.0316 3.5094 3.5207 0.0314 3.6345 0.0354 0.0398 0.0400 0.0439 0.0327 0.0428 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 O O Mo Mo O Mo O O O O O O H H -1.145508 -1.144673 3.184926 3.177529 -1.144474 3.121764 -0.582909 -0.846625 -0.841063 -0.791053 -0.578088 -0.790811 0.184679 0.196307 -0.864470 -0.875870 2.342785 2.336174 -0.883638 2.352301 -0.612748 -0.561329 -0.555203 -0.486091 -0.642479 -0.468385 0.434369 0.484585 -0.459159 -0.850557 1.367398 1.357409 -0.816893 2.750430 -0.337037 -0.625711 -0.614723 -0.172712 -0.293816 -0.181160 0.440016 0.436514 -16.90856360 -1.33120360 -1.92487966 17.06976238 27.27746126 -15.04503308 -4.01942784 -0.69059248 2.19187025 -26.58686878 -78.2685 81.8702 -30.9954 -55.7267 -9.9685 -93.0889 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 Mar03-2024 22:13:39 Nodes: 1 Procs: 1 0 Mar03-2024 22:13:40 Nodes: 1 Procs: 1 Mar03-2024 22:13:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 22:13:41 Nodes: 1 Procs: 1 Mar03-2024 22:13:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 22:13:42 Nodes: 1 Procs: 24 *** (NO TITLE) *** 2 -3.42094747 -3.42095447 GEOMETRY CONVERGED