ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.04 2.15 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 2.13 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.58 0.06 2.00 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.09 3.39 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:54 Hydrogen (TZP) c2-46 c2-46 c2-46 c2-46 c2-46 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.98 0.06 1.39 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:29:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:16 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1122.3101999999997 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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 2019.304 Jun10-2024 15:29:00 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun10-2024 15:28:46 1 1 Tungsten TZP 4d t21.Mo ADF 2019.304 Jun10-2024 15:28:33 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:21 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun10-2024 15:28:11 1 1 Hydrogen TZP 1 1 -6.70360143 0.48903407 0.00100000 F 0.17172326 0.00066667 F 0.48903407 0.17172326 0.17734867 0.01000000 F 0.05920520 0.00666667 F Cartesian 1122.3101999999997 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -7.533 -7.389 -7.331 -7.266 -7.231 -7.195 -7.176 -7.143 -7.114 -7.077 -3.679 -3.596 -3.328 -3.072 -2.942 -2.746 -2.514 -2.400 -2.354 -2.285 A A A A A A A A A A A A A A A A A A A A 0.00000000035330 0.00025912410476 0.00016237863367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 42 42 33 1 -2.825991 2.773896 1.333469 2.251459 1.240976 -0.382650 1.130148 -4.260433 0.413091 -1.527261 -0.714527 1.891861 1.587608 3.979933 0.279335 -3.684316 2.837788 -1.268724 3.360921 -0.648538 1.550120 -1.155540 -2.668381 -0.084139 0.465989 -3.525842 -2.196219 -0.903202 3.144210 -0.990655 -2.624090 0.338947 -0.443820 0.827555 -0.955781 0.292538 -3.852636 -2.033302 1.122466 -3.430020 -2.058044 -1.570333 2.499657 -2.139053 -0.932445 1.455659 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0.3189126E+03 3,-3 13 3 -3 -3.852636 -2.033302 1.122466 Rho 0.3194784E+03 3,-3 14 3 -3 -3.430020 -2.058044 -1.570333 Rho 0.3194624E+03 3,-3 15 3 -3 2.499657 -2.139053 -0.932445 Rho 0.3189429E+03 3,-3 16 3 -3 1.455659 3.022746 -2.314811 Rho 0.3193312E+03 3,-3 17 3 -3 1.031411 0.108813 2.846993 Rho 0.3189455E+03 3,-3 18 3 -3 4.587706 -0.282731 -0.920966 Rho 0.3193258E+03 3,-3 19 3 -3 -0.257493 1.526561 0.733708 Rho 0.3190160E+03 3,-3 20 3 -3 0.699569 -2.907383 -0.584866 Rho 0.4361415E+07 3,-3 21 3 -3 0.971967 2.671564 -0.676958 Rho 0.4361415E+07 3,-3 22 3 -3 3.028502 -0.470906 -0.169040 Rho 0.4361416E+07 3,-3 23 3 -3 -2.704882 -1.550674 -0.077012 Rho 0.1240647E+06 3,-3 24 3 -3 -2.416958 2.226448 -0.256304 Rho 0.1240649E+06 3,-3 25 3 -3 -0.068750 -0.025711 1.478339 Rho 0.4276105E+05 3,-3 26 3 -3 1.937087 -0.171174 2.500523 Rho 0.4282064E+00 3,-3 27 3 -1 -3.092847 -1.821743 -0.875429 Rho 0.2282220E+00 |GRAD(Rho)| 0.1111609E-14 GRAD(Rho)x 0.3611206E-15 GRAD(Rho)y 0.1680513E-15 GRAD(Rho)z 0.1037798E-14 Laplacian 0.8421033E+00 (-1/4)Del**2(Rho)) -0.2105258E+00 Diamond 0.2791753E+01 Metallicity 0.6974457E+01 Ellipticity 0.1628817E-01 Gb(Abramov) 0.3850678E+00 Vb(Abramov) -0.5596097E+00 Hb(Abramov) -0.1745419E+00 Ex_ueg -0.1030058E+00 Ec_ueg -0.1362874E-01 Delta_ex -0.1003529E+00 Delta_ec 0.1876190E-01 Delta_et -0.2588679E+00 Pxc 0.7557988E+01 Qxc -0.5348762E+01 3,-1 28 3 -1 -3.321002 -1.809411 0.565653 Rho 0.2336103E+00 |GRAD(Rho)| 0.1500414E-15 GRAD(Rho)x -0.8928405E-16 GRAD(Rho)y -0.4282599E-17 GRAD(Rho)z 0.1205091E-15 Laplacian 0.8044225E+00 (-1/4)Del**2(Rho)) -0.2011056E+00 Diamond 0.2812357E+01 Metallicity 0.7590708E+01 Ellipticity 0.6393693E-02 Gb(Abramov) 0.3884927E+00 Vb(Abramov) -0.5758799E+00 Hb(Abramov) -0.1873871E+00 Ex_ueg -0.1062611E+00 Ec_ueg -0.1399853E-01 Delta_ex -0.9683049E-01 Delta_ec 0.1848612E-01 Delta_et -0.2582536E+00 Pxc 0.7590877E+01 Qxc -0.5238010E+01 3,-1 29 3 -1 -1.878392 -2.128568 -0.085607 Rho 0.1411492E+00 |GRAD(Rho)| 0.4607538E-12 GRAD(Rho)x -0.4022434E-12 GRAD(Rho)y 0.2235877E-12 GRAD(Rho)z 0.2242454E-13 Laplacian 0.5798246E+00 (-1/4)Del**2(Rho)) -0.1449561E+00 Diamond 0.1084929E+01 Metallicity 0.4547583E+01 Ellipticity 0.4314322E-02 Gb(Abramov) 0.2065041E+00 Vb(Abramov) -0.2680521E+00 Hb(Abramov) -0.6154798E-01 Ex_ueg -0.5427790E-01 Ec_ueg -0.7879366E-02 Delta_ex -0.6126848E-01 Delta_ec 0.1479250E-01 Delta_et -0.1948999E+00 Pxc 0.6888612E+01 Qxc -0.4141862E+01 3,-1 30 3 -1 -2.058156 -1.099670 0.908563 Rho 0.4154585E-01 |GRAD(Rho)| 0.1165371E-15 GRAD(Rho)x 0.3813872E-17 GRAD(Rho)y 0.4392078E-17 GRAD(Rho)z 0.1163919E-15 Laplacian 0.1576584E+00 (-1/4)Del**2(Rho)) -0.3941460E-01 Diamond 0.6275270E-01 Metallicity 0.2178255E+01 Ellipticity 0.1461743E-01 Gb(Abramov) 0.4058558E-01 Vb(Abramov) -0.4175656E-01 Hb(Abramov) -0.1170978E-02 Ex_ueg -0.1062728E-01 Ec_ueg -0.1953186E-02 Delta_ex -0.1242419E-01 Delta_ec 0.4765180E-02 Delta_et -0.4785170E-01 Pxc 0.5440995E+01 Qxc -0.2607287E+01 3,-1 31 3 +1 -1.429134 0.377375 0.496773 Rho 0.1120491E-01 |GRAD(Rho)| 0.3611951E-13 GRAD(Rho)x -0.1806521E-14 GRAD(Rho)y -0.2121586E-13 GRAD(Rho)z 0.2917607E-13 Laplacian 0.4231609E-01 (-1/4)Del**2(Rho)) -0.1057902E-01 Diamond 0.1612566E-02 Metallicity 0.9136681E+00 Ellipticity -0.1610162E+01 Gb(Abramov) 0.8663634E-02 Vb(Abramov) -0.6748246E-02 Hb(Abramov) 0.1915388E-02 Ex_ueg -0.1851810E-02 Ec_ueg -0.4229905E-03 Delta_ex -0.2064703E-02 Delta_ec 0.5882851E-03 Delta_et -0.4306535E-02 Pxc 0.4377899E+01 Qxc -0.3509698E+01 3,+1 32 3 -1 -2.659760 -0.551760 -0.259660 Rho 0.1339124E+00 |GRAD(Rho)| 0.2552603E-15 GRAD(Rho)x 0.3474783E-16 GRAD(Rho)y -0.2528495E-15 GRAD(Rho)z 0.4187731E-17 Laplacian 0.5637504E+00 (-1/4)Del**2(Rho)) -0.1409376E+00 Diamond 0.9948188E+00 Metallicity 0.4284443E+01 Ellipticity 0.1295053E-01 Gb(Abramov) 0.1945982E+00 Vb(Abramov) -0.2482589E+00 Hb(Abramov) -0.5366065E-01 Ex_ueg -0.5059949E-01 Ec_ueg -0.7421773E-02 Delta_ex -0.5886489E-01 Delta_ec 0.1466306E-01 Delta_et -0.1918482E+00 Pxc 0.6817709E+01 Qxc -0.4014503E+01 3,-1 33 3 +1 -0.972463 2.176604 -0.054337 Rho 0.3019423E-01 |GRAD(Rho)| 0.1401438E-14 GRAD(Rho)x 0.1091632E-14 GRAD(Rho)y -0.3237503E-15 GRAD(Rho)z -0.8170396E-15 Laplacian 0.1228949E+00 (-1/4)Del**2(Rho)) -0.3072372E-01 Diamond 0.1708875E-01 Metallicity 0.1641670E+01 Ellipticity -0.2141760E+01 Gb(Abramov) 0.2888885E-01 Vb(Abramov) -0.2705398E-01 Hb(Abramov) 0.1834870E-02 Ex_ueg -0.6944117E-02 Ec_ueg -0.1353630E-02 Delta_ex -0.7723737E-02 Delta_ec 0.1518822E-02 Delta_et -0.1407749E-01 Pxc 0.5129995E+01 Qxc -0.5085347E+01 3,+1 34 3 -1 -1.307573 1.841228 0.248601 Rho 0.3728863E-01 |GRAD(Rho)| 0.1108421E-15 GRAD(Rho)x 0.1071014E-15 GRAD(Rho)y 0.1214063E-16 GRAD(Rho)z 0.2584319E-16 Laplacian 0.1503723E+00 (-1/4)Del**2(Rho)) -0.3759308E-01 Diamond 0.5155861E-01 Metallicity 0.1907242E+01 Ellipticity 0.9442551E-01 Gb(Abramov) 0.3701191E-01 Vb(Abramov) -0.3643073E-01 Hb(Abramov) 0.5811739E-03 Ex_ueg -0.9200687E-02 Ec_ueg -0.1725339E-02 Delta_ex -0.1153094E-01 Delta_ec 0.4535138E-02 Delta_et -0.4422606E-01 Pxc 0.5332684E+01 Qxc -0.2542576E+01 3,-1 35 3 +1 -0.687633 -1.412534 0.615881 Rho 0.1210713E-01 |GRAD(Rho)| 0.7147564E-15 GRAD(Rho)x 0.5997398E-15 GRAD(Rho)y 0.3886605E-15 GRAD(Rho)z -0.1148259E-16 Laplacian 0.4885684E-01 (-1/4)Del**2(Rho)) -0.1221421E-01 Diamond 0.1862074E-02 Metallicity 0.9003744E+00 Ellipticity -0.1416908E+01 Gb(Abramov) 0.9975700E-02 Vb(Abramov) -0.7737190E-02 Hb(Abramov) 0.2238509E-02 Ex_ueg -0.2053241E-02 Ec_ueg -0.4645167E-03 Delta_ex -0.2373002E-02 Delta_ec 0.5731624E-03 Delta_et -0.4353764E-02 Pxc 0.4420166E+01 Qxc -0.4140192E+01 3,+1 36 3 -1 -0.285942 -2.763479 -0.322073 Rho 0.1393255E+00 |GRAD(Rho)| 0.2112698E-15 GRAD(Rho)x 0.1947769E-15 GRAD(Rho)y 0.8124740E-16 GRAD(Rho)z -0.9784925E-17 Laplacian 0.5875859E+00 (-1/4)Del**2(Rho)) -0.1468965E+00 Diamond 0.1096758E+01 Metallicity 0.4391296E+01 Ellipticity 0.2819432E-01 Gb(Abramov) 0.2054420E+00 Vb(Abramov) -0.2639875E+00 Hb(Abramov) -0.5854550E-01 Ex_ueg -0.5334485E-01 Ec_ueg -0.7763733E-02 Delta_ex -0.6204955E-01 Delta_ec 0.1531991E-01 Delta_et -0.2020485E+00 Pxc 0.6871031E+01 Qxc -0.4050254E+01 3,-1 37 3 +1 1.771620 -0.457895 1.441304 Rho 0.1200857E-01 |GRAD(Rho)| 0.2395346E-16 GRAD(Rho)x -0.2110562E-16 GRAD(Rho)y -0.1987827E-17 GRAD(Rho)z -0.1115212E-16 Laplacian 0.4887429E-01 (-1/4)Del**2(Rho)) -0.1221857E-01 Diamond 0.1723180E-02 Metallicity 0.8878750E+00 Ellipticity -0.1332389E+01 Gb(Abramov) 0.9953809E-02 Vb(Abramov) -0.7689045E-02 Hb(Abramov) 0.2264763E-02 Ex_ueg -0.2030986E-02 Ec_ueg -0.4599649E-03 Delta_ex -0.2334377E-02 Delta_ec 0.5121536E-03 Delta_et -0.3934868E-02 Pxc 0.4415525E+01 Qxc -0.4557962E+01 3,+1 38 3 -1 -0.029548 2.904326 -0.827339 Rho 0.1364858E+00 |GRAD(Rho)| 0.2546461E-12 GRAD(Rho)x -0.1776742E-12 GRAD(Rho)y -0.9969591E-14 GRAD(Rho)z 0.1821459E-12 Laplacian 0.5292854E+00 (-1/4)Del**2(Rho)) -0.1323214E+00 Diamond 0.9728956E+00 Metallicity 0.4710522E+01 Ellipticity 0.4873344E-01 Gb(Abramov) 0.1920980E+00 Vb(Abramov) -0.2518747E+00 Hb(Abramov) -0.5977665E-01 Ex_ueg -0.5190012E-01 Ec_ueg -0.7584106E-02 Delta_ex -0.5571726E-01 Delta_ec 0.1405221E-01 Delta_et -0.1851031E+00 Pxc 0.6843274E+01 Qxc -0.3965017E+01 3,-1 39 3 +1 1.044154 0.634298 0.297277 Rho 0.1186646E-01 |GRAD(Rho)| 0.3680970E-13 GRAD(Rho)x -0.4544545E-14 GRAD(Rho)y -0.3628952E-13 GRAD(Rho)z -0.4167939E-14 Laplacian 0.4926597E-01 (-1/4)Del**2(Rho)) -0.1231649E-01 Diamond 0.1826006E-02 Metallicity 0.8635120E+00 Ellipticity -0.1379446E+01 Gb(Abramov) 0.9983568E-02 Vb(Abramov) -0.7650644E-02 Hb(Abramov) 0.2332924E-02 Ex_ueg -0.1999003E-02 Ec_ueg -0.4534081E-03 Delta_ex -0.2379885E-02 Delta_ec 0.5776606E-03 Delta_et -0.4367428E-02 Pxc 0.4408840E+01 Qxc -0.4119867E+01 3,+1 40 3 -1 0.350880 2.044227 0.059770 Rho 0.7526030E-01 |GRAD(Rho)| 0.5686859E-13 GRAD(Rho)x 0.2926651E-13 GRAD(Rho)y 0.3615617E-13 GRAD(Rho)z -0.3271451E-13 Laplacian 0.3051746E+00 (-1/4)Del**2(Rho)) -0.7629366E-01 Diamond 0.2633182E+00 Metallicity 0.3029293E+01 Ellipticity 0.6003821E-01 Gb(Abramov) 0.8938175E-01 Vb(Abramov) -0.1024698E+00 Hb(Abramov) -0.1308809E-01 Ex_ueg -0.2346783E-01 Ec_ueg -0.3852657E-02 Delta_ex -0.2772579E-01 Delta_ec 0.8777796E-02 Delta_et -0.1023950E+00 Pxc 0.6091338E+01 Qxc -0.3158627E+01 3,-1 41 3 -1 0.358193 -0.478407 0.909548 Rho 0.1625025E+00 |GRAD(Rho)| 0.2478066E-13 GRAD(Rho)x 0.1174755E-13 GRAD(Rho)y -0.1346319E-13 GRAD(Rho)z -0.1717029E-13 Laplacian 0.4116598E+00 (-1/4)Del**2(Rho)) -0.1029150E+00 Diamond 0.9363190E+00 Metallicity 0.8100433E+01 Ellipticity 0.2408118E-01 Gb(Abramov) 0.2075526E+00 Vb(Abramov) -0.3121902E+00 Hb(Abramov) -0.1046376E+00 Ex_ueg -0.6549356E-01 Ec_ueg -0.9248602E-02 Delta_ex -0.4525192E-01 Delta_ec 0.1052268E-01 Delta_et -0.1423067E+00 Pxc 0.7081455E+01 Qxc -0.4300416E+01 3,-1 42 3 -1 -0.778276 -0.360729 1.676841 Rho 0.2012615E+00 |GRAD(Rho)| 0.3057053E-15 GRAD(Rho)x -0.2844947E-15 GRAD(Rho)y -0.1387779E-16 GRAD(Rho)z -0.1110223E-15 Laplacian 0.5393726E+00 (-1/4)Del**2(Rho)) -0.1348431E+00 Diamond 0.1536237E+01 Metallicity 0.8830641E+01 Ellipticity 0.1893569E-01 Gb(Abramov) 0.2883540E+00 Vb(Abramov) -0.4418649E+00 Hb(Abramov) -0.1535109E+00 Ex_ueg -0.8710961E-01 Ec_ueg -0.1180248E-01 Delta_ex -0.6221848E-01 Delta_ec 0.1244018E-01 Delta_et -0.1703041E+00 Pxc 0.7380618E+01 Qxc -0.5001412E+01 3,-1 43 3 -1 0.470597 0.036162 2.127206 Rho 0.1638602E+00 |GRAD(Rho)| 0.2270270E-15 GRAD(Rho)x -0.1595946E-15 GRAD(Rho)y -0.2450297E-16 GRAD(Rho)z -0.1595946E-15 Laplacian 0.3683801E+00 (-1/4)Del**2(Rho)) -0.9209503E-01 Diamond 0.8706643E+00 Metallicity 0.9178527E+01 Ellipticity 0.7252084E-01 Gb(Abramov) 0.2022795E+00 Vb(Abramov) -0.3124639E+00 Hb(Abramov) -0.1101844E+00 Ex_ueg -0.6622417E-01 Ec_ueg -0.9336594E-02 Delta_ex -0.4079352E-01 Delta_ec 0.9781951E-02 Delta_et -0.1334152E+00 Pxc 0.7092969E+01 Qxc -0.4170285E+01 3,-1 44 3 -1 1.645022 -2.479746 -0.753856 Rho 0.1281882E+00 |GRAD(Rho)| 0.7370635E-13 GRAD(Rho)x -0.6332708E-13 GRAD(Rho)y -0.3683749E-13 GRAD(Rho)z 0.8081179E-14 Laplacian 0.4881962E+00 (-1/4)Del**2(Rho)) -0.1220491E+00 Diamond 0.8310721E+00 Metallicity 0.4600082E+01 Ellipticity 0.5099057E-01 Gb(Abramov) 0.1749386E+00 Vb(Abramov) -0.2278282E+00 Hb(Abramov) -0.5288958E-01 Ex_ueg -0.4773634E-01 Ec_ueg -0.7062237E-02 Delta_ex -0.5060828E-01 Delta_ec 0.1313055E-01 Delta_et -0.1711438E+00 Pxc 0.6759380E+01 Qxc -0.3854239E+01 3,-1 45 3 -1 0.746073 -1.890298 -0.107236 Rho 0.8390309E-01 |GRAD(Rho)| 0.1869916E-15 GRAD(Rho)x -0.1347481E-16 GRAD(Rho)y -0.1802622E-15 GRAD(Rho)z -0.4785228E-16 Laplacian 0.3485936E+00 (-1/4)Del**2(Rho)) -0.8714839E-01 Diamond 0.3459665E+00 Metallicity 0.3178755E+01 Ellipticity 0.7705174E-01 Gb(Abramov) 0.1042695E+00 Vb(Abramov) -0.1213906E+00 Hb(Abramov) -0.1712110E-01 Ex_ueg -0.2712828E-01 Ec_ueg -0.4360759E-02 Delta_ex -0.3252445E-01 Delta_ec 0.9911286E-02 Delta_et -0.1185237E+00 Pxc 0.6221000E+01 Qxc -0.3281557E+01 3,-1 46 3 -1 1.231833 2.860059 -1.564311 Rho 0.2401285E+00 |GRAD(Rho)| 0.5736776E-12 GRAD(Rho)x -0.1564938E-12 GRAD(Rho)y -0.1107105E-12 GRAD(Rho)z 0.5407021E-12 Laplacian 0.8950266E+00 (-1/4)Del**2(Rho)) -0.2237566E+00 Diamond 0.3150998E+01 Metallicity 0.7142499E+01 Ellipticity 0.2874107E-01 Gb(Abramov) 0.4155347E+00 Vb(Abramov) -0.6073127E+00 Hb(Abramov) -0.1917780E+00 Ex_ueg -0.1102326E+00 Ec_ueg -0.1444800E-01 Delta_ex -0.1080648E+00 Delta_ec 0.1961209E-01 Delta_et -0.2709743E+00 Pxc 0.7629611E+01 Qxc -0.5510109E+01 3,-1 47 3 -1 1.306554 3.382636 -0.159767 Rho 0.2468317E+00 |GRAD(Rho)| 0.1675554E-14 GRAD(Rho)x -0.1460746E-14 GRAD(Rho)y -0.4095032E-15 GRAD(Rho)z -0.7113450E-15 Laplacian 0.8692257E+00 (-1/4)Del**2(Rho)) -0.2173064E+00 Diamond 0.3205150E+01 Metallicity 0.7699851E+01 Ellipticity 0.1262969E-01 Gb(Abramov) 0.4237421E+00 Vb(Abramov) -0.6301778E+00 Hb(Abramov) -0.2064357E+00 Ex_ueg -0.1143545E+00 Ec_ueg -0.1491265E-01 Delta_ex -0.1059238E+00 Delta_ec 0.1927334E-01 Delta_et -0.2682557E+00 Pxc 0.7668285E+01 Qxc -0.5495873E+01 3,-1 48 3 -1 1.640841 1.901839 -0.518283 Rho 0.1361602E+00 |GRAD(Rho)| 0.3638110E-14 GRAD(Rho)x 0.3212654E-14 GRAD(Rho)y -0.4648517E-16 GRAD(Rho)z -0.1706616E-14 Laplacian 0.5880980E+00 (-1/4)Del**2(Rho)) -0.1470245E+00 Diamond 0.1074911E+01 Metallicity 0.4222607E+01 Ellipticity 0.6724143E-02 Gb(Abramov) 0.2014874E+00 Vb(Abramov) -0.2559504E+00 Hb(Abramov) -0.5446294E-01 Ex_ueg -0.5173512E-01 Ec_ueg -0.7563546E-02 Delta_ex -0.6183878E-01 Delta_ec 0.1556203E-01 Delta_et -0.2047945E+00 Pxc 0.6840062E+01 Qxc -0.3973697E+01 3,-1 49 3 -1 2.392158 -0.328552 2.143498 Rho 0.3735692E-01 |GRAD(Rho)| 0.6884454E-16 GRAD(Rho)x -0.5491086E-16 GRAD(Rho)y 0.2916623E-16 GRAD(Rho)z 0.2955842E-16 Laplacian 0.1072109E+00 (-1/4)Del**2(Rho)) -0.2680273E-01 Diamond 0.5587742E-01 Metallicity 0.2683239E+01 Ellipticity 0.3060535E-01 Gb(Abramov) 0.2985484E-01 Vb(Abramov) -0.3290695E-01 Hb(Abramov) -0.3052112E-02 Ex_ueg -0.9223163E-02 Ec_ueg -0.1728967E-02 Delta_ex -0.9434466E-02 Delta_ec 0.5392941E-02 Delta_et -0.5276833E-01 Pxc 0.5334492E+01 Qxc -0.1749410E+01 3,-1 50 3 +1 1.786989 -1.377123 -0.251086 Rho 0.3832481E-01 |GRAD(Rho)| 0.7438006E-16 GRAD(Rho)x 0.5279724E-16 GRAD(Rho)y -0.1313541E-16 GRAD(Rho)z -0.5071790E-16 Laplacian 0.1637690E+00 (-1/4)Del**2(Rho)) -0.4094224E-01 Diamond 0.3662866E-01 Metallicity 0.1833081E+01 Ellipticity -0.4222034E+01 Gb(Abramov) 0.3980323E-01 Vb(Abramov) -0.3866422E-01 Hb(Abramov) 0.1139008E-02 Ex_ueg -0.9543149E-02 Ec_ueg -0.1780485E-02 Delta_ex -0.1131268E-01 Delta_ec 0.2562797E-02 Delta_et -0.2497520E-01 Pxc 0.5359860E+01 Qxc -0.4414191E+01 3,+1 51 3 -1 2.730475 -1.357519 -0.567157 Rho 0.1563728E+00 |GRAD(Rho)| 0.1175896E-14 GRAD(Rho)x 0.3424385E-15 GRAD(Rho)y 0.1045849E-14 GRAD(Rho)z 0.4143279E-15 Laplacian 0.5892572E+00 (-1/4)Del**2(Rho)) -0.1473143E+00 Diamond 0.1269881E+01 Metallicity 0.5307747E+01 Ellipticity 0.6535430E-01 Gb(Abramov) 0.2285274E+00 Vb(Abramov) -0.3097404E+00 Hb(Abramov) -0.8121307E-01 Ex_ueg -0.6222047E-01 Ec_ueg -0.8852704E-02 Delta_ex -0.6407024E-01 Delta_ec 0.1504114E-01 Delta_et -0.2019593E+00 Pxc 0.7028414E+01 Qxc -0.4259667E+01 3,-1 52 3 -1 3.206688 -0.566613 0.761147 Rho 0.2306551E+00 |GRAD(Rho)| 0.7613577E-15 GRAD(Rho)x -0.5865534E-16 GRAD(Rho)y 0.8536737E-16 GRAD(Rho)z -0.7542795E-15 Laplacian 0.8233260E+00 (-1/4)Del**2(Rho)) -0.2058315E+00 Diamond 0.2798506E+01 Metallicity 0.7260722E+01 Ellipticity 0.1895983E-01 Gb(Abramov) 0.3863019E+00 Vb(Abramov) -0.5667723E+00 Hb(Abramov) -0.1804704E+00 Ex_ueg -0.1044726E+00 Ec_ueg -0.1379552E-01 Delta_ex -0.9857679E-01 Delta_ec 0.1862720E-01 Delta_et -0.2585644E+00 Pxc 0.7572938E+01 Qxc -0.5292088E+01 3,-1 53 3 -1 2.603630 0.437522 -0.284412 Rho 0.1553080E+00 |GRAD(Rho)| 0.1786217E-15 GRAD(Rho)x -0.1746514E-15 GRAD(Rho)y -0.3336632E-16 GRAD(Rho)z 0.1700842E-16 Laplacian 0.6607887E+00 (-1/4)Del**2(Rho)) -0.1651972E+00 Diamond 0.1400867E+01 Metallicity 0.4679582E+01 Ellipticity 0.2372994E-01 Gb(Abramov) 0.2389737E+00 Vb(Abramov) -0.3127503E+00 Hb(Abramov) -0.7377655E-01 Ex_ueg -0.6165622E-01 Ec_ueg -0.8784165E-02 Delta_ex -0.7161746E-01 Delta_ec 0.1670001E-01 Delta_et -0.2235568E+00 Pxc 0.7019019E+01 Qxc -0.4288469E+01 3,-1 54 3 -1 3.871356 -0.370110 -0.575873 Rho 0.2410947E+00 |GRAD(Rho)| 0.1942591E-12 GRAD(Rho)x -0.1741840E-12 GRAD(Rho)y -0.2170290E-13 GRAD(Rho)z 0.8321973E-13 Laplacian 0.9060109E+00 (-1/4)Del**2(Rho)) -0.2265027E+00 Diamond 0.3185655E+01 Metallicity 0.7103283E+01 Ellipticity 0.1485377E-01 Gb(Abramov) 0.4191540E+00 Vb(Abramov) -0.6118053E+00 Hb(Abramov) -0.1926513E+00 Ex_ueg -0.1108244E+00 Ec_ueg -0.1451482E-01 Delta_ex -0.1094030E+00 Delta_ec 0.1964513E-01 Delta_et -0.2706399E+00 Pxc 0.7635256E+01 Qxc -0.5568963E+01 3,-1 55 3 -1 -3.094810 2.554103 -0.797180 Rho 0.2295847E+00 |GRAD(Rho)| 0.4120660E-13 GRAD(Rho)x 0.2987232E-13 GRAD(Rho)y -0.1531549E-13 GRAD(Rho)z 0.2389695E-13 Laplacian 0.8361514E+00 (-1/4)Del**2(Rho)) -0.2090378E+00 Diamond 0.2801401E+01 Metallicity 0.7094141E+01 Ellipticity 0.1743228E-01 Gb(Abramov) 0.3865159E+00 Vb(Abramov) -0.5639939E+00 Hb(Abramov) -0.1774780E+00 Ex_ueg -0.1038267E+00 Ec_ueg -0.1372211E-01 Delta_ex -0.9985138E-01 Delta_ec 0.1869237E-01 Delta_et -0.2583762E+00 Pxc 0.7566381E+01 Qxc -0.5341826E+01 3,-1 56 3 -1 -2.524653 1.228404 -0.343824 Rho 0.1399338E+00 |GRAD(Rho)| 0.7317004E-13 GRAD(Rho)x 0.4051400E-13 GRAD(Rho)y -0.5099187E-13 GRAD(Rho)z 0.3335116E-13 Laplacian 0.5922229E+00 (-1/4)Del**2(Rho)) -0.1480557E+00 Diamond 0.1096738E+01 Metallicity 0.4388664E+01 Ellipticity 0.2044946E-01 Gb(Abramov) 0.2069983E+00 Vb(Abramov) -0.2659408E+00 Hb(Abramov) -0.5894255E-01 Ex_ueg -0.5365562E-01 Ec_ueg -0.7802279E-02 Delta_ex -0.6244726E-01 Delta_ec 0.1514207E-01 Delta_et -0.1992533E+00 Pxc 0.6876916E+01 Qxc -0.4124091E+01 3,-1 57 3 -1 -1.606374 2.700787 -0.630912 Rho 0.1432497E+00 |GRAD(Rho)| 0.2239916E-14 GRAD(Rho)x -0.1791793E-14 GRAD(Rho)y -0.1282381E-14 GRAD(Rho)z -0.4027404E-15 Laplacian 0.5452425E+00 (-1/4)Del**2(Rho)) -0.1363106E+00 Diamond 0.1047396E+01 Metallicity 0.4956551E+01 Ellipticity 0.5324949E-01 Gb(Abramov) 0.2034788E+00 Vb(Abramov) -0.2706471E+00 Hb(Abramov) -0.6716822E-01 Ex_ueg -0.5535752E-01 Ec_ueg -0.8012806E-02 Delta_ex -0.5791716E-01 Delta_ec 0.1402835E-01 Delta_et -0.1855973E+00 Pxc 0.6908630E+01 Qxc -0.4128580E+01 3,-1 58 3 -1 -0.151818 0.721435 1.115864 Rho 0.1721110E+00 |GRAD(Rho)| 0.1147051E-15 GRAD(Rho)x 0.1994932E-16 GRAD(Rho)y -0.8326673E-16 GRAD(Rho)z -0.7632783E-16 Laplacian 0.4311897E+00 (-1/4)Del**2(Rho)) -0.1077974E+00 Diamond 0.1053948E+01 Metallicity 0.8510578E+01 Ellipticity 0.2010505E-01 Gb(Abramov) 0.2247680E+00 Vb(Abramov) -0.3417386E+00 Hb(Abramov) -0.1169706E+00 Ex_ueg -0.7070711E-01 Ec_ueg -0.9873653E-02 Delta_ex -0.4810503E-01 Delta_ec 0.1090934E-01 Delta_et -0.1487444E+00 Pxc 0.7161191E+01 Qxc -0.4409528E+01 3,-1 59 3 -1 1.881356 -0.704656 0.085051 Rho 0.5919451E-01 |GRAD(Rho)| 0.1200918E-15 GRAD(Rho)x -0.1110782E-15 GRAD(Rho)y -0.4095214E-16 GRAD(Rho)z 0.2016447E-16 Laplacian 0.2426497E+00 (-1/4)Del**2(Rho)) -0.6066243E-01 Diamond 0.1531232E+00 Metallicity 0.2553303E+01 Ellipticity 0.1392174E-01 Gb(Abramov) 0.6625655E-01 Vb(Abramov) -0.7185067E-01 Hb(Abramov) -0.5594119E-02 Ex_ueg -0.1703833E-01 Ec_ueg -0.2929083E-02 Delta_ex -0.2079027E-01 Delta_ec 0.7121618E-02 Delta_et -0.7838799E-01 Pxc 0.5816950E+01 Qxc -0.2919318E+01 3,-1 60 3 -1 1.733839 -0.109446 2.572193 Rho 0.3072159E+00 |GRAD(Rho)| 0.1038545E-13 GRAD(Rho)x -0.8234876E-14 GRAD(Rho)y 0.1620983E-15 GRAD(Rho)z -0.6325984E-14 Laplacian -0.1559904E+01 (-1/4)Del**2(Rho)) 0.3899761E+00 Diamond 0.5276806E+01 Metallicity -0.6179046E+01 Ellipticity 0.1645716E-01 Gb(Abramov) 0.1416293E+00 Vb(Abramov) -0.6732347E+00 Hb(Abramov) -0.5316054E+00 Ex_ueg -0.1531005E+00 Ec_ueg -0.1920945E-01 Delta_ex 0.1525409E+00 Delta_ec 0.5501498E-01 Delta_et -0.1282123E+01 Pxc 0.7970063E+01 Qxc 0.2772715E+01 3,-1 61 3 -1 -2.636562 2.520543 0.595610 Rho 0.2323810E+00 |GRAD(Rho)| 0.5662047E-12 GRAD(Rho)x 0.1390847E-12 GRAD(Rho)y -0.1827650E-12 GRAD(Rho)z -0.5175327E-12 Laplacian 0.8143006E+00 (-1/4)Del**2(Rho)) -0.2035751E+00 Diamond 0.2817209E+01 Metallicity 0.7432978E+01 Ellipticity 0.2109049E-02 Gb(Abramov) 0.3879117E+00 Vb(Abramov) -0.5722482E+00 Hb(Abramov) -0.1843365E+00 Ex_ueg -0.1055162E+00 Ec_ueg -0.1391403E-01 Delta_ex -0.9782087E-01 Delta_ec 0.1862577E-01 Delta_et -0.2596537E+00 Pxc 0.7583444E+01 Qxc -0.5251909E+01 3,-1 62 3 -1 0.933235 -3.642101 -0.044594 Rho 0.2455205E+00 |GRAD(Rho)| 0.4093249E-14 GRAD(Rho)x -0.1050077E-14 GRAD(Rho)y 0.3279928E-14 GRAD(Rho)z -0.2212260E-14 Laplacian 0.8733471E+00 (-1/4)Del**2(Rho)) -0.2183368E+00 Diamond 0.3195367E+01 Metallicity 0.7595783E+01 Ellipticity 0.2119287E-01 Gb(Abramov) 0.4219643E+00 Vb(Abramov) -0.6255918E+00 Hb(Abramov) -0.2036275E+00 Ex_ueg -0.1135452E+00 Ec_ueg -0.1482156E-01 Delta_ex -0.1062553E+00 Delta_ec 0.1935498E-01 Delta_et -0.2691632E+00 Pxc 0.7660810E+01 Qxc -0.5489815E+01 3,-1 63 3 -1 0.573547 -3.240696 -1.458841 Rho 0.2415638E+00 |GRAD(Rho)| 0.3731631E-15 GRAD(Rho)x 0.6970065E-16 GRAD(Rho)y -0.4006127E-16 GRAD(Rho)z 0.3644004E-15 Laplacian 0.8822556E+00 (-1/4)Del**2(Rho)) -0.2205639E+00 Diamond 0.3147781E+01 Metallicity 0.7318217E+01 Ellipticity 0.3027613E-01 Gb(Abramov) 0.4160650E+00 Vb(Abramov) -0.6115661E+00 Hb(Abramov) -0.1955011E+00 Ex_ueg -0.1111120E+00 Ec_ueg -0.1454728E-01 Delta_ex -0.1067913E+00 Delta_ec 0.1948054E-01 Delta_et -0.2700237E+00 Pxc 0.7637989E+01 Qxc -0.5481948E+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 23 24 25 26 27 28 29 30 31 61 62 36 63 45 44 48 53 47 38 46 40 30 42 29 32 28 27 55 57 56 34 52 49 59 51 54 41 43 58 60 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 26 18 21 24 18 23 25 26 1.730430 1.735528 1.936306 1.741698 2.143588 1.987828 1.941726 1.892079 1.733592 1.959097 1.743516 2.193760 2.441802 1.665149 1.910440 1.926589 1.728877 1.735873 1.733472 1.916512 1.908068 2.476541 1.759991 1.777202 2.300505 1.909235 1.741240 1.753430 1.761155 1.731949 1.009299 1.730492 1.735579 1.936738 1.741709 2.145331 1.988806 1.942052 1.892278 1.733680 1.959995 1.743536 2.196377 2.445090 1.665165 1.910827 1.926824 1.728954 1.735894 1.733513 1.917109 1.908306 2.478153 1.760070 1.785080 2.301592 1.909716 1.741252 1.753546 1.761507 1.732133 1.009619 24 23 24 22 26 25 24 23 24 24 21 25 29 22 25 25 24 24 22 25 23 29 23 24 27 23 21 23 23 24 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O W O W O O O Mo O Mo O W O O As O O O O O O O O O O H -0.7166 2.4130 -1.0150 2.4107 -0.7688 -0.9039 -0.7656 2.2111 -0.7061 2.2626 -0.8329 2.4641 -0.9748 -0.7748 2.0719 -0.9653 -0.9748 -1.0697 -0.7070 -0.6947 -0.9911 -0.7706 -0.7072 -0.7805 -1.0232 0.3091 1.9806 2.1082 1.9251 2.1136 1.9686 1.9688 1.9696 1.9840 1.9780 1.9738 1.9676 2.0918 1.9320 1.9671 0.8908 1.9423 1.9349 1.9202 1.9812 1.9763 1.9418 1.9661 1.8961 1.9655 1.9325 0.5474 4.7022 6.1018 5.0603 6.1004 4.7632 4.8991 4.7587 6.1312 4.6951 6.1114 4.8290 6.0903 5.0137 4.7720 1.4940 4.9908 5.0151 5.1151 4.6919 4.6856 5.0150 4.7691 4.7744 4.7795 5.0592 0.1435 0.0338 3.3505 0.0296 3.3486 0.0369 0.0360 0.0373 3.6737 0.0331 3.6522 0.0363 3.3263 0.0291 0.0357 10.5434 0.0321 0.0248 0.0344 0.0339 0.0328 0.0342 0.0354 0.0367 0.0356 0.0314 0.0000 0.0000 14.0265 0.0000 14.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0275 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 22 23 24 25 26 O W O W O O O Mo O Mo O W O O As O O O O O O O O O O H -0.989737 2.451039 -0.977756 2.457432 -0.805856 -1.034411 -0.799072 3.116849 -0.984138 3.112497 -0.783776 2.452651 -1.108193 -0.817064 2.303233 -1.077419 -1.255994 -1.085918 -0.972383 -0.978226 -0.941049 -0.815147 -0.608829 -0.820862 -1.100473 0.062603 -0.751008 1.942968 -0.716946 1.951092 -0.687265 -0.859851 -0.676941 2.337817 -0.753666 2.332269 -0.689790 1.923082 -0.854644 -0.698488 1.720254 -0.857969 -0.981636 -0.804750 -0.730035 -0.753557 -0.761053 -0.703391 -0.677955 -0.706220 -0.860833 0.318519 -0.765136 2.131406 -0.871594 2.123633 -0.706960 -0.875503 -0.689726 2.471258 -0.746796 2.435379 -0.788845 2.082735 -0.997756 -0.710927 1.817705 -0.928162 -1.104716 -0.924768 -0.731904 -0.749780 -0.835138 -0.713566 -0.783423 -0.702820 -0.934927 0.500332 0.70687147 0.67866605 1.37445882 1.68801420 -20.96712801 1.93511558 7.16939716 -23.58503286 -0.00146092 44.55216087 -170.7261 201.0407 -60.4988 -176.1697 -5.9877 -212.3416 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:29:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:16 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -6.70360143 -7.13491866 -7.54128347 -7.66111086 -7.72541555 -7.75395430 -7.76388389 -7.77651539 -7.77880826 -7.78217916 -7.78324541 -7.78470134 -7.78532373 -7.78577727 -7.78619926 -7.78654863 -7.78717537 -7.78808142 -7.78844395 -7.78882024 -7.78900061 -7.78925646 -7.78942455 -7.78951448 -7.78963496 -7.78967782 -7.78971551 -7.78980125 -7.78994206 -7.79002392 -7.79015039 -7.79023425 -7.79051076 -7.79073780 -7.79094877 -7.79116025 -7.79128609 -7.79144920 -7.79160891 -7.79165614 -7.79182034 -7.79213015 -7.79231343 -7.79264772 -7.79294610 -7.79307314 -7.79337488 -7.79368943 -7.79418375 -7.79484657 -7.79499430 -7.79514163 -7.79553874 -7.79576931 -7.79586581 -7.79596395 -7.79598021 -7.79603432 -7.79610728 -7.79626973 -7.79644856 -7.79657554 -7.79670011 -7.79685144 -7.79696706 -7.79705109 -7.79718720 -7.79749547 -7.79760887 -7.79777973 -7.79790054 -7.79805023 -7.79818372 -7.79828830 -7.79833037 -7.79841147 -7.79850189 -7.79868051 -7.79881749 -7.79910841 -7.79930769 -7.79950375 -7.79976243 -7.79996927 -7.79994781 -7.80003466 -7.80057558 -7.80106900 -7.80141904 -7.80147466 -7.80150197 -7.80152206 -7.80184676 -7.80187314 -7.80188828 -7.80204202 -7.80217930 -7.80235368 -7.80237990 -7.80241173 -7.80243350 -7.80250781 -7.80262579 -7.80279887 -7.80291430 -7.80302996 -7.80309461 -7.80316636 -7.80323117 -7.80297389 -7.80303164 -7.80312679 -7.80321749 -7.80315966 -7.80319063 -7.80330861 -7.80338675 -7.80347497 -7.80355878 -7.80363014 -7.80368781 -7.80370800 -7.80373633 -7.80379473 -7.80386732 -7.80390316 -7.80387357 -7.80386825 -7.80389713 -7.80388986 -7.80393102 -7.80396101 -7.80399567 -7.80399966 -7.80397718 -7.80395507 -7.80393320 -7.80388942 -7.80384137 -7.80377855 -7.80373138 -7.80369650 -7.80368794 -7.80364992 -7.80359026 -7.80350426 -7.80343794 -7.80346431 -7.80340866 -7.80347357 -7.80344389 -7.80341089 GEOMETRY CONVERGED