ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 15:30:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.30 0.04 0.37 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 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 15:30:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 0 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 15:30:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 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 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 0 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 15:30:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 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 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 0 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 15:30:42 Nodes: 1 Procs: 1 Apr15-2024 15:30:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 15:30:44 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.47 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 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 0 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 15:30:42 Nodes: 1 Procs: 1 Apr15-2024 15:30:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 15:30:44 Nodes: 1 Procs: 1 Apr15-2024 15:30:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 15:30:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1163.3740999999995 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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 Apr15-2024 15:30:44 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr15-2024 15:30:43 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Apr15-2024 15:30:41 1 1 Molybdenum TZP 3d t21.Si ADF 2019 Apr15-2024 15:30:40 1 1 Silicon TZP 1s t21.H ADF 2019 Apr15-2024 15:30:39 1 1 Hydrogen TZP 1 1 -7.24120795 0.42252949 0.00100000 F 0.15275530 0.00066667 F 0.42252949 0.15275530 0.12705177 0.01000000 F 0.05743906 0.00666667 F Cartesian 1163.3740999999995 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3 -3 -3.725218 -2.121293 0.853849 Rho 0.3193052E+03 3,-3 14 3 -3 -2.850121 -1.801559 -1.819238 Rho 0.3193011E+03 3,-3 15 3 -3 2.678462 -2.076634 -0.913671 Rho 0.3189897E+03 3,-3 16 3 -3 0.562014 1.547308 -2.336669 Rho 0.3192959E+03 3,-3 17 3 -3 0.017308 -0.278822 2.940344 Rho 0.3185382E+03 3,-3 18 3 -3 4.875772 -0.357671 -1.118663 Rho 0.3194027E+03 3,-3 19 3 -3 0.749651 1.663946 1.138121 Rho 0.3187630E+03 3,-3 20 3 -3 0.827403 -2.659242 -0.471604 Rho 0.4361415E+07 3,-3 21 3 -3 0.914374 2.263515 -0.775296 Rho 0.4361415E+07 3,-3 22 3 -3 -2.573297 -1.298324 -0.166685 Rho 0.4361415E+07 3,-3 23 3 -3 -2.675233 2.079215 0.123238 Rho 0.4361416E+07 3,-3 24 3 -3 3.365324 -0.412467 -0.248896 Rho 0.1240651E+06 3,-3 25 3 -3 0.136173 0.159049 1.352517 Rho 0.1943346E+04 3,-3 26 3 -3 0.874543 -0.448254 3.376133 Rho 0.4624573E+00 3,-3 27 3 -1 -2.722392 -1.568415 -1.062248 Rho 0.2367160E+00 |GRAD(Rho)| 0.2908591E-14 GRAD(Rho)x -0.1784407E-14 GRAD(Rho)y 0.1210403E-14 GRAD(Rho)z -0.1952106E-14 Laplacian 0.8689186E+00 (-1/4)Del**2(Rho)) -0.2172297E+00 Diamond 0.3027972E+01 Metallicity 0.7183675E+01 Ellipticity 0.3095586E-01 Gb(Abramov) 0.4049043E+00 Vb(Abramov) -0.5925790E+00 Hb(Abramov) -0.1876747E+00 Ex_ueg -0.1081488E+00 Ec_ueg -0.1421239E-01 Delta_ex -0.1046355E+00 Delta_ec 0.1932568E-01 Delta_et -0.2677886E+00 Pxc 0.7609473E+01 Qxc -0.5414323E+01 3,-1 28 3 +1 -2.383300 0.629155 0.184829 Rho 0.3577589E-01 |GRAD(Rho)| 0.2168970E-15 GRAD(Rho)x -0.1186788E-15 GRAD(Rho)y 0.1653529E-15 GRAD(Rho)z 0.7495372E-16 Laplacian 0.1473744E+00 (-1/4)Del**2(Rho)) -0.3684360E-01 Diamond 0.2652104E-01 Metallicity 0.1816249E+01 Ellipticity -0.2554675E+01 Gb(Abramov) 0.3571525E-01 Vb(Abramov) -0.3458691E-01 Hb(Abramov) 0.1128343E-02 Ex_ueg -0.8706409E-02 Ec_ueg -0.1645205E-02 Delta_ex -0.9756104E-02 Delta_ec 0.1891481E-02 Delta_et -0.1812603E-01 Pxc 0.5291989E+01 Qxc -0.5157917E+01 3,+1 29 3 +1 -0.640097 1.450005 0.303090 Rho 0.1263838E-01 |GRAD(Rho)| 0.4500762E-17 GRAD(Rho)x -0.2307146E-17 GRAD(Rho)y 0.8460271E-18 GRAD(Rho)z -0.3770700E-17 Laplacian 0.5391372E-01 (-1/4)Del**2(Rho)) -0.1347843E-01 Diamond 0.2012346E-02 Metallicity 0.8764610E+00 Ellipticity -0.1298899E+01 Gb(Abramov) 0.1095451E-01 Vb(Abramov) -0.8430583E-02 Hb(Abramov) 0.2523924E-02 Ex_ueg -0.2174236E-02 Ec_ueg -0.4891183E-03 Delta_ex -0.2603806E-02 Delta_ec 0.5518854E-03 Delta_et -0.4301315E-02 Pxc 0.4445216E+01 Qxc -0.4718019E+01 3,+1 30 3 -1 -0.106578 2.482143 -0.613866 Rho 0.1204853E+00 |GRAD(Rho)| 0.1126747E-15 GRAD(Rho)x -0.1053845E-15 GRAD(Rho)y 0.2500102E-16 GRAD(Rho)z 0.3105900E-16 Laplacian 0.4973845E+00 (-1/4)Del**2(Rho)) -0.1243461E+00 Diamond 0.7841234E+00 Metallicity 0.4072029E+01 Ellipticity 0.2026748E-01 Gb(Abramov) 0.1672876E+00 Vb(Abramov) -0.2102291E+00 Hb(Abramov) -0.4294147E-01 Ex_ueg -0.4395049E-01 Ec_ueg -0.6581886E-02 Delta_ex -0.5078007E-01 Delta_ec 0.1352982E-01 Delta_et -0.1743969E+00 Pxc 0.6677491E+01 Qxc -0.3753196E+01 3,-1 31 3 -1 0.722623 1.873439 -1.618778 Rho 0.2348513E+00 |GRAD(Rho)| 0.8774397E-12 GRAD(Rho)x 0.1855034E-12 GRAD(Rho)y 0.3750126E-12 GRAD(Rho)z 0.7712681E-12 Laplacian 0.8563276E+00 (-1/4)Del**2(Rho)) -0.2140819E+00 Diamond 0.2959596E+01 Metallicity 0.7193854E+01 Ellipticity 0.3172046E-01 Gb(Abramov) 0.3994003E+00 Vb(Abramov) -0.5847186E+00 Hb(Abramov) -0.1853184E+00 Ex_ueg -0.1070145E+00 Ec_ueg -0.1408393E-01 Delta_ex -0.1029276E+00 Delta_ec 0.1912675E-01 Delta_et -0.2651063E+00 Pxc 0.7598339E+01 Qxc -0.5381343E+01 3,-1 32 3 -1 0.818811 1.925777 0.228524 Rho 0.1213912E+00 |GRAD(Rho)| 0.2122117E-13 GRAD(Rho)x -0.5365861E-14 GRAD(Rho)y -0.4436230E-14 GRAD(Rho)z 0.2004659E-13 Laplacian 0.4698805E+00 (-1/4)Del**2(Rho)) -0.1174701E+00 Diamond 0.7255483E+00 Metallicity 0.4364535E+01 Ellipticity 0.2797905E-01 Gb(Abramov) 0.1637638E+00 Vb(Abramov) -0.2100575E+00 Hb(Abramov) -0.4629370E-01 Ex_ueg -0.4439168E-01 Ec_ueg -0.6638171E-02 Delta_ex -0.4776811E-01 Delta_ec 0.1224256E-01 Delta_et -0.1571612E+00 Pxc 0.6687336E+01 Qxc -0.3901806E+01 3,-1 33 3 +1 1.499932 0.590145 0.122821 Rho 0.1255591E-01 |GRAD(Rho)| 0.2894191E-12 GRAD(Rho)x -0.2626083E-12 GRAD(Rho)y -0.1134381E-12 GRAD(Rho)z -0.4395544E-13 Laplacian 0.5238986E-01 (-1/4)Del**2(Rho)) -0.1309746E-01 Diamond 0.1944877E-02 Metallicity 0.8921672E+00 Ellipticity -0.1313760E+01 Gb(Abramov) 0.1067916E-01 Vb(Abramov) -0.8260864E-02 Hb(Abramov) 0.2418300E-02 Ex_ueg -0.2155341E-02 Ec_ueg -0.4852922E-03 Delta_ex -0.2527586E-02 Delta_ec 0.5396747E-03 Delta_et -0.4196812E-02 Pxc 0.4441326E+01 Qxc -0.4683536E+01 3,+1 34 3 +1 2.129858 -1.153951 -0.155031 Rho 0.3326255E-01 |GRAD(Rho)| 0.1114551E-15 GRAD(Rho)x 0.9155570E-16 GRAD(Rho)y -0.3120829E-16 GRAD(Rho)z -0.5536990E-16 Laplacian 0.1396050E+00 (-1/4)Del**2(Rho)) -0.3490126E-01 Diamond 0.2157750E-01 Metallicity 0.1698131E+01 Ellipticity -0.2069558E+01 Gb(Abramov) 0.3314533E-01 Vb(Abramov) -0.3138939E-01 Hb(Abramov) 0.1755933E-02 Ex_ueg -0.7900582E-02 Ec_ueg -0.1513089E-02 Delta_ex -0.8970117E-02 Delta_ec 0.1642165E-02 Delta_et -0.1551321E-01 Pxc 0.5221493E+01 Qxc -0.5462372E+01 3,+1 35 3 -1 2.199082 -0.618505 0.122063 Rho 0.4409589E-01 |GRAD(Rho)| 0.6529774E-15 GRAD(Rho)x 0.2348611E-16 GRAD(Rho)y -0.5513357E-15 GRAD(Rho)z -0.3490800E-15 Laplacian 0.1809224E+00 (-1/4)Del**2(Rho)) -0.4523059E-01 Diamond 0.7816583E-01 Metallicity 0.2096289E+01 Ellipticity 0.4871483E-01 Gb(Abramov) 0.4595646E-01 Vb(Abramov) -0.4668232E-01 Hb(Abramov) -0.7258662E-03 Ex_ueg -0.1150578E-01 Ec_ueg -0.2091214E-02 Delta_ex -0.1447397E-01 Delta_ec 0.5473371E-02 Delta_et -0.5584929E-01 Pxc 0.5501960E+01 Qxc -0.2644433E+01 3,-1 36 3 -1 -3.103946 1.200686 -0.158564 Rho 0.1553483E+00 |GRAD(Rho)| 0.1309112E-11 GRAD(Rho)x -0.5467213E-12 GRAD(Rho)y -0.1131365E-11 GRAD(Rho)z -0.3672663E-12 Laplacian 0.5887100E+00 (-1/4)Del**2(Rho)) -0.1471775E+00 Diamond 0.1256586E+01 Metallicity 0.5254799E+01 Ellipticity 0.6579993E-01 Gb(Abramov) 0.2270163E+00 Vb(Abramov) -0.3068552E+00 Hb(Abramov) -0.7983885E-01 Ex_ueg -0.6167756E-01 Ec_ueg -0.8786758E-02 Delta_ex -0.6388687E-01 Delta_ec 0.1501550E-01 Delta_et -0.2013474E+00 Pxc 0.7019376E+01 Qxc -0.4254728E+01 3,-1 37 3 -1 -2.779958 2.251137 1.049334 Rho 0.2368986E+00 |GRAD(Rho)| 0.1835441E-10 GRAD(Rho)x -0.1996910E-11 GRAD(Rho)y 0.3299325E-11 GRAD(Rho)z 0.1794467E-10 Laplacian 0.8463069E+00 (-1/4)Del**2(Rho)) -0.2115767E+00 Diamond 0.2966188E+01 Metallicity 0.7385096E+01 Ellipticity 0.1904824E-02 Gb(Abramov) 0.4014702E+00 Vb(Abramov) -0.5913637E+00 Hb(Abramov) -0.1898935E+00 Ex_ueg -0.1082601E+00 Ec_ueg -0.1422499E-01 Delta_ex -0.1020103E+00 Delta_ec 0.1895653E-01 Delta_et -0.2632792E+00 Pxc 0.7610559E+01 Qxc -0.5381278E+01 3,-1 38 3 -1 -1.720092 -1.847949 -0.006836 Rho 0.1426232E+00 |GRAD(Rho)| 0.1334950E-11 GRAD(Rho)x -0.1116788E-11 GRAD(Rho)y 0.7036285E-12 GRAD(Rho)z -0.1994593E-12 Laplacian 0.5884499E+00 (-1/4)Del**2(Rho)) -0.1471125E+00 Diamond 0.1128295E+01 Metallicity 0.4559187E+01 Ellipticity 0.1038036E-01 Gb(Abramov) 0.2098605E+00 Vb(Abramov) -0.2726086E+00 Hb(Abramov) -0.6274805E-01 Ex_ueg -0.5503496E-01 Ec_ueg -0.7972979E-02 Delta_ex -0.6248078E-01 Delta_ec 0.1522920E-01 Delta_et -0.2015100E+00 Pxc 0.6902686E+01 Qxc -0.4102697E+01 3,-1 39 3 -1 -0.492804 0.155377 1.085717 Rho 0.1380933E+00 |GRAD(Rho)| 0.6430464E-16 GRAD(Rho)x 0.6014812E-16 GRAD(Rho)y 0.1251859E-16 GRAD(Rho)z 0.1898882E-16 Laplacian 0.7357504E+00 (-1/4)Del**2(Rho)) -0.1839376E+00 Diamond 0.1648743E+01 Metallicity 0.3455441E+01 Ellipticity 0.2269773E-01 Gb(Abramov) 0.2285560E+00 Vb(Abramov) -0.2731744E+00 Hb(Abramov) -0.4461840E-01 Ex_ueg -0.5271673E-01 Ec_ueg -0.7685725E-02 Delta_ex -0.8075409E-01 Delta_ec 0.2498332E-01 Delta_et -0.3406971E+00 Pxc 0.6859044E+01 Qxc -0.3232321E+01 3,-1 40 3 -1 0.109518 -0.024012 2.009425 Rho 0.1403087E+00 |GRAD(Rho)| 0.1342365E-15 GRAD(Rho)x -0.2065867E-18 GRAD(Rho)y -0.1220742E-15 GRAD(Rho)z 0.5583275E-16 Laplacian 0.7267211E+00 (-1/4)Del**2(Rho)) -0.1816803E+00 Diamond 0.1667965E+01 Metallicity 0.3592415E+01 Ellipticity 0.8496400E-01 Gb(Abramov) 0.2298987E+00 Vb(Abramov) -0.2781171E+00 Hb(Abramov) -0.4821840E-01 Ex_ueg -0.5384738E-01 Ec_ueg -0.7826048E-02 Delta_ex -0.8014029E-01 Delta_ec 0.2474763E-01 Delta_et -0.3388226E+00 Pxc 0.6880533E+01 Qxc -0.3238301E+01 3,-1 41 3 -1 1.820125 1.732949 -0.696224 Rho 0.1237200E+00 |GRAD(Rho)| 0.2031204E-15 GRAD(Rho)x 0.1874179E-15 GRAD(Rho)y 0.7590093E-16 GRAD(Rho)z 0.1927339E-16 Laplacian 0.5041953E+00 (-1/4)Del**2(Rho)) -0.1260488E+00 Diamond 0.8201507E+00 Metallicity 0.4198369E+01 Ellipticity 0.1532616E-01 Gb(Abramov) 0.1722325E+00 Vb(Abramov) -0.2184161E+00 Hb(Abramov) -0.4618364E-01 Ex_ueg -0.4553074E-01 Ec_ueg -0.6783106E-02 Delta_ex -0.5179559E-01 Delta_ec 0.1362072E-01 Delta_et -0.1763674E+00 Pxc 0.6712374E+01 Qxc -0.3802704E+01 3,-1 42 3 -1 2.987269 -1.287389 -0.589923 Rho 0.1436752E+00 |GRAD(Rho)| 0.8191596E-14 GRAD(Rho)x 0.5637804E-14 GRAD(Rho)y -0.3528658E-14 GRAD(Rho)z 0.4781840E-14 Laplacian 0.5360762E+00 (-1/4)Del**2(Rho)) -0.1340190E+00 Diamond 0.1035675E+01 Metallicity 0.5066287E+01 Ellipticity 0.6512965E-01 Gb(Abramov) 0.2025092E+00 Vb(Abramov) -0.2709993E+00 Hb(Abramov) -0.6849015E-01 Ex_ueg -0.5557689E-01 Ec_ueg -0.8039875E-02 Delta_ex -0.5700809E-01 Delta_ec 0.1382416E-01 Delta_et -0.1830657E+00 Pxc 0.6912656E+01 Qxc -0.4123802E+01 3,-1 43 3 -1 3.608281 -0.462977 0.650633 Rho 0.2253430E+00 |GRAD(Rho)| 0.8505834E-14 GRAD(Rho)x 0.2027783E-14 GRAD(Rho)y -0.4056441E-14 GRAD(Rho)z 0.7196012E-14 Laplacian 0.7923390E+00 (-1/4)Del**2(Rho)) -0.1980848E+00 Diamond 0.2632731E+01 Metallicity 0.7257307E+01 Ellipticity 0.2835762E-02 Gb(Abramov) 0.3716502E+00 Vb(Abramov) -0.5452156E+00 Hb(Abramov) -0.1735654E+00 Ex_ueg -0.1012769E+00 Ec_ueg -0.1343180E-01 Delta_ex -0.9437670E-01 Delta_ec 0.1819137E-01 Delta_et -0.2527879E+00 Pxc 0.7540083E+01 Qxc -0.5187992E+01 3,-1 44 3 -1 4.171907 -0.384075 -0.713421 Rho 0.2231883E+00 |GRAD(Rho)| 0.9509619E-15 GRAD(Rho)x 0.7936360E-15 GRAD(Rho)y 0.6437450E-16 GRAD(Rho)z -0.5199292E-15 Laplacian 0.8275162E+00 (-1/4)Del**2(Rho)) -0.2068791E+00 Diamond 0.2669012E+01 Metallicity 0.6838418E+01 Ellipticity 0.1778060E-01 Gb(Abramov) 0.3737069E+00 Vb(Abramov) -0.5405348E+00 Hb(Abramov) -0.1668279E+00 Ex_ueg -0.9998777E-01 Ec_ueg -0.1328471E-01 Delta_ex -0.9803501E-01 Delta_ec 0.1853787E-01 Delta_et -0.2554317E+00 Pxc 0.7526528E+01 Qxc -0.5288365E+01 3,-1 45 3 -1 -3.047022 -0.364664 -0.287965 Rho 0.1264251E+00 |GRAD(Rho)| 0.1676440E-15 GRAD(Rho)x -0.5694094E-16 GRAD(Rho)y -0.1576023E-15 GRAD(Rho)z -0.4873828E-17 Laplacian 0.4831366E+00 (-1/4)Del**2(Rho)) -0.1207841E+00 Diamond 0.8095266E+00 Metallicity 0.4542192E+01 Ellipticity 0.5906539E-01 Gb(Abramov) 0.1719602E+00 Vb(Abramov) -0.2231363E+00 Hb(Abramov) -0.5117608E-01 Ex_ueg -0.4686294E-01 Ec_ueg -0.6951935E-02 Delta_ex -0.4992610E-01 Delta_ec 0.1305126E-01 Delta_et -0.1697364E+00 Pxc 0.6740992E+01 Qxc -0.3825385E+01 3,-1 46 3 -1 -1.992978 1.100343 0.428051 Rho 0.4948995E-01 |GRAD(Rho)| 0.1234663E-15 GRAD(Rho)x -0.6250553E-16 GRAD(Rho)y 0.1064483E-15 GRAD(Rho)z -0.2398162E-17 Laplacian 0.1974702E+00 (-1/4)Del**2(Rho)) -0.4936754E-01 Diamond 0.9723054E-01 Metallicity 0.2327949E+01 Ellipticity 0.3142312E-01 Gb(Abramov) 0.5206588E-01 Vb(Abramov) -0.5476421E-01 Hb(Abramov) -0.2698335E-02 Ex_ueg -0.1341965E-01 Ec_ueg -0.2386700E-02 Delta_ex -0.1614740E-01 Delta_ec 0.5768290E-02 Delta_et -0.6063072E-01 Pxc 0.5622679E+01 Qxc -0.2799339E+01 3,-1 47 3 -1 -0.136887 -2.481659 -0.148936 Rho 0.1386797E+00 |GRAD(Rho)| 0.5633943E-13 GRAD(Rho)x 0.5319825E-13 GRAD(Rho)y 0.1844400E-13 GRAD(Rho)z 0.1973831E-14 Laplacian 0.5735543E+00 (-1/4)Del**2(Rho)) -0.1433886E+00 Diamond 0.1064478E+01 Metallicity 0.4464029E+01 Ellipticity 0.1192801E-01 Gb(Abramov) 0.2022742E+00 Vb(Abramov) -0.2611598E+00 Hb(Abramov) -0.5888560E-01 Ex_ueg -0.5301545E-01 Ec_ueg -0.7722841E-02 Delta_ex -0.6049805E-01 Delta_ec 0.1496829E-01 Delta_et -0.1972647E+00 Pxc 0.6864760E+01 Qxc -0.4041747E+01 3,-1 48 3 +1 -0.444243 -1.067027 0.509891 Rho 0.1486749E-01 |GRAD(Rho)| 0.3467792E-14 GRAD(Rho)x -0.1205809E-14 GRAD(Rho)y 0.3179014E-14 GRAD(Rho)z 0.6822572E-15 Laplacian 0.6426281E-01 (-1/4)Del**2(Rho)) -0.1606570E-01 Diamond 0.3179298E-02 Metallicity 0.9639390E+00 Ellipticity -0.1407291E+01 Gb(Abramov) 0.1329153E-01 Vb(Abramov) -0.1051735E-01 Hb(Abramov) 0.2774175E-02 Ex_ueg -0.2700030E-02 Ec_ueg -0.5935093E-03 Delta_ex -0.3283881E-02 Delta_ec 0.7267467E-03 Delta_et -0.5811125E-02 Pxc 0.4549263E+01 Qxc -0.4518604E+01 3,+1 49 3 -1 1.023911 -3.459979 -0.007374 Rho 0.2386376E+00 |GRAD(Rho)| 0.6781833E-15 GRAD(Rho)x 0.7269576E-16 GRAD(Rho)y -0.6597370E-15 GRAD(Rho)z 0.1392658E-15 Laplacian 0.8555090E+00 (-1/4)Del**2(Rho)) -0.2138773E+00 Diamond 0.3016648E+01 Metallicity 0.7395259E+01 Ellipticity 0.2467213E-01 Gb(Abramov) 0.4061978E+00 Vb(Abramov) -0.5985183E+00 Hb(Abramov) -0.1923205E+00 Ex_ueg -0.1093210E+00 Ec_ueg -0.1434499E-01 Delta_ex -0.1032717E+00 Delta_ec 0.1904205E-01 Delta_et -0.2642011E+00 Pxc 0.7620850E+01 Qxc -0.5423348E+01 3,-1 50 3 -1 0.613856 -2.874527 -1.369014 Rho 0.2367999E+00 |GRAD(Rho)| 0.5736340E-14 GRAD(Rho)x 0.1162915E-14 GRAD(Rho)y 0.1372681E-14 GRAD(Rho)z 0.5446923E-14 Laplacian 0.8670139E+00 (-1/4)Del**2(Rho)) -0.2167535E+00 Diamond 0.3024191E+01 Metallicity 0.7203712E+01 Ellipticity 0.3105348E-01 Gb(Abramov) 0.4047406E+00 Vb(Abramov) -0.5927277E+00 Hb(Abramov) -0.1879871E+00 Ex_ueg -0.1082000E+00 Ec_ueg -0.1421818E-01 Delta_ex -0.1044242E+00 Delta_ec 0.1929647E-01 Delta_et -0.2674533E+00 Pxc 0.7609972E+01 Qxc -0.5411571E+01 3,-1 51 3 -1 0.957238 -1.702584 0.029347 Rho 0.1036866E+00 |GRAD(Rho)| 0.2402000E-12 GRAD(Rho)x 0.2157845E-12 GRAD(Rho)y 0.1053948E-12 GRAD(Rho)z 0.5002261E-14 Laplacian 0.4156983E+00 (-1/4)Del**2(Rho)) -0.1039246E+00 Diamond 0.5367485E+00 Metallicity 0.3793495E+01 Ellipticity 0.9838870E-01 Gb(Abramov) 0.1349893E+00 Vb(Abramov) -0.1660540E+00 Hb(Abramov) -0.3106471E-01 Ex_ueg -0.3597622E-01 Ec_ueg -0.5548912E-02 Delta_ex -0.4080031E-01 Delta_ec 0.1140192E-01 Delta_et -0.1425189E+00 Pxc 0.6483472E+01 Qxc -0.3578372E+01 3,-1 52 3 -1 0.389367 0.781928 1.256671 Rho 0.1433048E+00 |GRAD(Rho)| 0.6270032E-12 GRAD(Rho)x -0.1117959E-12 GRAD(Rho)y -0.5568906E-12 GRAD(Rho)z 0.2655326E-12 Laplacian 0.7777152E+00 (-1/4)Del**2(Rho)) -0.1944288E+00 Diamond 0.1786734E+01 Metallicity 0.3477181E+01 Ellipticity 0.2302821E-01 Gb(Abramov) 0.2422965E+00 Vb(Abramov) -0.2901643E+00 Hb(Abramov) -0.4786775E-01 Ex_ueg -0.5538593E-01 Ec_ueg -0.8016313E-02 Delta_ex -0.8571088E-01 Delta_ec 0.2552828E-01 Delta_et -0.3496416E+00 Pxc 0.6909153E+01 Qxc -0.3357487E+01 3,-1 53 3 -1 1.803018 -2.330830 -0.690414 Rho 0.1276977E+00 |GRAD(Rho)| 0.3494261E-12 GRAD(Rho)x 0.3239143E-12 GRAD(Rho)y 0.1087948E-12 GRAD(Rho)z -0.7308788E-13 Laplacian 0.4864905E+00 (-1/4)Del**2(Rho)) -0.1216226E+00 Diamond 0.8262350E+00 Metallicity 0.4586807E+01 Ellipticity 0.5890695E-01 Gb(Abramov) 0.1740583E+00 Vb(Abramov) -0.2264940E+00 Hb(Abramov) -0.5243571E-01 Ex_ueg -0.4749294E-01 Ec_ueg -0.7031528E-02 Delta_ex -0.5040830E-01 Delta_ec 0.1313780E-01 Delta_et -0.1712009E+00 Pxc 0.6754285E+01 Qxc -0.3836891E+01 3,-1 54 3 -1 -3.198024 -1.744516 0.385614 Rho 0.2394222E+00 |GRAD(Rho)| 0.1332756E-14 GRAD(Rho)x -0.8292520E-15 GRAD(Rho)y -0.4780789E-15 GRAD(Rho)z 0.9273723E-15 Laplacian 0.8548018E+00 (-1/4)Del**2(Rho)) -0.2137005E+00 Diamond 0.3027491E+01 Metallicity 0.7441981E+01 Ellipticity 0.2281755E-01 Gb(Abramov) 0.4075261E+00 Vb(Abramov) -0.6013517E+00 Hb(Abramov) -0.1938256E+00 Ex_ueg -0.1098005E+00 Ec_ueg -0.1439918E-01 Delta_ex -0.1032822E+00 Delta_ec 0.1902129E-01 Delta_et -0.2640043E+00 Pxc 0.7625468E+01 Qxc -0.5429820E+01 3,-1 55 3 -1 2.966445 0.480257 -0.457114 Rho 0.1491218E+00 |GRAD(Rho)| 0.6010286E-15 GRAD(Rho)x -0.1260385E-16 GRAD(Rho)y 0.5997264E-15 GRAD(Rho)z -0.3747951E-16 Laplacian 0.6020089E+00 (-1/4)Del**2(Rho)) -0.1505022E+00 Diamond 0.1195349E+01 Metallicity 0.4800048E+01 Ellipticity 0.3959189E-01 Gb(Abramov) 0.2207378E+00 Vb(Abramov) -0.2909734E+00 Hb(Abramov) -0.7023559E-01 Ex_ueg -0.5840366E-01 Ec_ueg -0.8387322E-02 Delta_ex -0.6439575E-01 Delta_ec 0.1500896E-01 Delta_et -0.1989772E+00 Pxc 0.6963325E+01 Qxc -0.4290487E+01 3,-1 56 3 -1 -1.780330 2.400109 -0.202422 Rho 0.1619793E+00 |GRAD(Rho)| 0.4032393E-13 GRAD(Rho)x -0.3702960E-13 GRAD(Rho)y -0.1034161E-13 GRAD(Rho)z 0.1216057E-13 Laplacian 0.6632220E+00 (-1/4)Del**2(Rho)) -0.1658055E+00 Diamond 0.1465404E+01 Metallicity 0.5000962E+01 Ellipticity 0.3930570E-01 Gb(Abramov) 0.2487348E+00 Vb(Abramov) -0.3316641E+00 Hb(Abramov) -0.8292932E-01 Ex_ueg -0.6521254E-01 Ec_ueg -0.9214721E-02 Delta_ex -0.7251193E-01 Delta_ec 0.1636858E-01 Delta_et -0.2197721E+00 Pxc 0.7076996E+01 Qxc -0.4429946E+01 3,-1 57 3 -1 0.531399 -0.261474 0.986291 Rho 0.1375362E+00 |GRAD(Rho)| 0.3226196E-15 GRAD(Rho)x -0.1739825E-15 GRAD(Rho)y 0.2504573E-15 GRAD(Rho)z 0.1052838E-15 Laplacian 0.7388875E+00 (-1/4)Del**2(Rho)) -0.1847219E+00 Diamond 0.1636790E+01 Metallicity 0.3417666E+01 Ellipticity 0.3524510E-01 Gb(Abramov) 0.2283675E+00 Vb(Abramov) -0.2720132E+00 Hb(Abramov) -0.4364566E-01 Ex_ueg -0.5243335E-01 Ec_ueg -0.7650487E-02 Delta_ex -0.8090126E-01 Delta_ec 0.2489295E-01 Delta_et -0.3388464E+00 Pxc 0.6853596E+01 Qxc -0.3249967E+01 3,-1 58 3 -1 -3.262957 2.691018 -0.295577 Rho 0.2345561E+00 |GRAD(Rho)| 0.1201511E-15 GRAD(Rho)x -0.9497611E-16 GRAD(Rho)y 0.3079134E-16 GRAD(Rho)z 0.6684106E-16 Laplacian 0.8774775E+00 (-1/4)Del**2(Rho)) -0.2193694E+00 Diamond 0.2996480E+01 Metallicity 0.7005758E+01 Ellipticity 0.1883777E-01 Gb(Abramov) 0.4023877E+00 Vb(Abramov) -0.5854061E+00 Hb(Abramov) -0.1830183E+00 Ex_ueg -0.1068351E+00 Ec_ueg -0.1406361E-01 Delta_ex -0.1052617E+00 Delta_ec 0.1929646E-01 Delta_et -0.2661215E+00 Pxc 0.7596568E+01 Qxc -0.5454972E+01 3,-1 59 3 -1 -1.934591 -0.539436 0.297801 Rho 0.9953826E-01 |GRAD(Rho)| 0.3471475E-15 GRAD(Rho)x -0.2968444E-15 GRAD(Rho)y -0.1414409E-15 GRAD(Rho)z -0.1113069E-15 Laplacian 0.3987611E+00 (-1/4)Del**2(Rho)) -0.9969028E-01 Diamond 0.4885989E+00 Metallicity 0.3694455E+01 Ellipticity 0.9664043E-01 Gb(Abramov) 0.1278437E+00 Vb(Abramov) -0.1559972E+00 Hb(Abramov) -0.2815345E-01 Ex_ueg -0.3406997E-01 Ec_ueg -0.5297090E-02 Delta_ex -0.3873953E-01 Delta_ec 0.1098980E-01 Delta_et -0.1362192E+00 Pxc 0.6431828E+01 Qxc -0.3525044E+01 3,-1 60 3 -1 0.683415 -0.409148 3.274343 Rho 0.3359826E+00 |GRAD(Rho)| 0.6714740E-15 GRAD(Rho)x 0.4149326E-15 GRAD(Rho)y -0.2147847E-15 GRAD(Rho)z -0.4822612E-15 Laplacian -0.1760739E+01 (-1/4)Del**2(Rho)) 0.4401847E+00 Diamond 0.6425384E+01 Metallicity -0.6354960E+01 Ellipticity 0.5244315E-02 Gb(Abramov) 0.1727695E+00 Vb(Abramov) -0.7857237E+00 Hb(Abramov) -0.6129542E+00 Ex_ueg -0.1725073E+00 Ec_ueg -0.2132751E-01 Delta_ex 0.1790570E+00 Delta_ec 0.6083748E-01 Delta_et -0.1475531E+01 Pxc 0.8088486E+01 Qxc 0.2943203E+01 3,-1 61 3 -1 1.251283 3.139121 -0.896410 Rho 0.2389460E+00 |GRAD(Rho)| 0.1037232E-13 GRAD(Rho)x 0.9944058E-14 GRAD(Rho)y 0.2298617E-14 GRAD(Rho)z -0.1848510E-14 Laplacian 0.8533699E+00 (-1/4)Del**2(Rho)) -0.2133425E+00 Diamond 0.3008323E+01 Metallicity 0.7429770E+01 Ellipticity 0.2616041E-01 Gb(Abramov) 0.4064092E+00 Vb(Abramov) -0.5994759E+00 Hb(Abramov) -0.1930667E+00 Ex_ueg -0.1095094E+00 Ec_ueg -0.1436628E-01 Delta_ex -0.1030189E+00 Delta_ec 0.1893499E-01 Delta_et -0.2625006E+00 Pxc 0.7622667E+01 Qxc -0.5440662E+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 37 49 47 50 51 53 41 55 61 30 31 32 59 46 39 38 45 54 27 58 56 36 43 35 42 44 57 40 52 60 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 26 1.749505 1.746472 1.943470 1.749444 2.067805 1.990295 1.988994 1.891275 1.746035 1.997526 1.753566 2.011910 2.084838 2.376141 1.651158 1.932644 1.993554 1.745190 1.749516 1.751512 1.881799 1.911479 1.742477 2.404495 1.919155 1.743832 1.651525 1.651380 1.639219 0.976458 1.749550 1.746497 1.943990 1.749454 2.068355 1.991214 1.989648 1.891796 1.746072 1.998147 1.753583 2.012709 2.085417 2.376638 1.651362 1.933176 1.994492 1.745222 1.749529 1.751527 1.882223 1.911923 1.742522 2.405064 1.919658 1.743863 1.651777 1.652319 1.639313 0.976702 21 21 23 21 25 23 23 23 21 23 20 25 25 27 20 23 23 21 20 21 23 23 21 27 23 23 20 20 20 20 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 W O W O Mo O O Si O O O O O O O O O O H -0.8251 2.3639 -0.9696 2.3062 -0.8080 -1.1249 -0.8028 2.3634 -0.8175 2.3857 -0.7554 2.2148 -1.0056 -0.7985 1.9932 -1.0002 -1.0032 -1.1145 -0.8063 -0.7976 -0.9715 -0.7965 -0.7916 -0.7428 -0.9955 0.3000 1.9632 2.1143 1.9341 2.1278 1.9635 1.8898 1.9645 2.1142 1.9597 2.1028 1.9750 1.9832 1.9284 1.9626 2.3573 1.9283 1.9384 1.8888 1.9636 1.9624 1.9411 1.9622 1.8557 1.9713 1.9057 0.6002 4.8275 6.1296 5.0073 6.1574 4.8095 5.2059 4.8032 6.1270 4.8239 6.1139 4.7487 6.1258 5.0458 4.8014 7.0415 5.0414 5.0310 5.1963 4.8075 4.8008 4.9994 4.8002 4.9050 4.7402 5.0576 0.0999 0.0343 3.3653 0.0282 3.3816 0.0350 0.0292 0.0351 3.3685 0.0339 3.3705 0.0317 3.6762 0.0314 0.0345 0.6081 0.0305 0.0338 0.0294 0.0352 0.0344 0.0309 0.0341 0.0309 0.0312 0.0322 0.0000 0.0000 14.0269 0.0000 14.0271 0.0000 0.0000 0.0000 14.0269 0.0000 14.0271 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 15 16 17 18 19 20 21 22 23 24 25 26 O W O W O O O W O W O Mo O O Si O O O O O O O O O O H -0.866530 2.436404 -1.124438 2.448767 -0.848031 -1.042398 -0.840410 2.435022 -0.865729 2.422990 -1.030353 3.099846 -0.987414 -0.850433 1.790331 -0.984926 -0.971622 -1.091700 -0.845996 -0.851281 -1.103586 -0.861738 -0.575575 -1.025582 -0.977394 0.111776 -0.755849 1.925851 -0.884087 1.950424 -0.731068 -0.762815 -0.712323 1.923128 -0.762744 1.919136 -0.802737 2.310743 -0.755062 -0.734578 1.407597 -0.757756 -0.795184 -0.838630 -0.731154 -0.741238 -0.901455 -0.761300 -0.759905 -0.809665 -0.846646 0.407318 -0.757278 2.043174 -0.970176 2.049151 -0.744472 -0.872143 -0.687545 2.054691 -0.759385 2.022247 -0.818751 2.395799 -0.864520 -0.735855 1.488417 -0.858014 -0.843459 -0.905626 -0.732873 -0.749575 -0.946090 -0.791239 -0.764370 -0.796041 -0.877131 0.421065 3.83244920 0.04960699 6.82755470 7.82979124 -44.28804500 15.70752400 13.03864416 -18.05960075 -5.17282963 62.34764575 -176.7101 201.0739 -42.9396 -192.6373 -12.9252 -224.1383 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 Apr15-2024 15:30:39 Nodes: 1 Procs: 1 0 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Apr15-2024 15:30:40 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Apr15-2024 15:30:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 15:30:42 Nodes: 1 Procs: 1 Apr15-2024 15:30:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 15:30:44 Nodes: 1 Procs: 1 Apr15-2024 15:30:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 15:30:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -7.24120795 -7.64647650 -7.96846017 -8.09895885 -8.15896001 -8.18152911 -8.20619193 -8.21215410 -8.21796596 -8.22233943 -8.22446757 -8.22605244 -8.22767912 -8.22861195 -8.22923450 -8.22956968 -8.22968605 -8.22982062 -8.22997633 -8.23010834 -8.23025195 -8.23033606 -8.23044223 -8.23050941 -8.23061550 -8.23070129 -8.23076697 -8.23081645 -8.23082792 -8.23070843 -8.23066020 -8.23054652 -8.23004025 -8.23022193 -8.23038228 -8.23065049 -8.23091194 -8.23097096 -8.23108856 -8.23134361 -8.23170942 -8.23179484 -8.23202392 -8.23220107 -8.23240300 -8.23260444 -8.23270365 -8.23296879 -8.23321306 -8.23343253 -8.23364361 -8.23387818 -8.23397997 -8.23407071 -8.23414445 -8.23420672 -8.23427540 -8.23430534 -8.23434373 -8.23441333 -8.23443167 -8.23448827 -8.23461691 -8.23473488 -8.23496560 -8.23473149 -8.23519491 -8.23528406 -8.23533594 -8.23537101 -8.23546313 -8.23557861 -8.23564422 -8.23573732 -8.23582464 -8.23590301 -8.23596555 -8.23606087 -8.23612079 -8.23615142 -8.23620079 -8.23623400 -8.23627071 -8.23631335 -8.23631092 -8.23629772 -8.23635928 -8.23639466 -8.23635092 -8.23646732 -8.23652038 -8.23657168 -8.23653275 -8.23657983 -8.23663801 -8.23665528 -8.23668956 -8.23670152 -8.23673802 -8.23678155 -8.23680204 -8.23670556 -8.23681508 -8.23690246 -8.23690905 -8.23689683 -8.23690440 -8.23692323 -8.23692627 -8.23690505 -8.23691456 -8.23693794 -8.23693039 GEOMETRY CONVERGED