ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:42:05 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.03 0.69 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 Mar01-2024 05:42:05 Nodes: 1 Procs: 1 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:42:06 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.27 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 Mar01-2024 05:42:05 Nodes: 1 Procs: 1 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 0 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 Mar01-2024 05:42:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:42:08 Arsenic (TZP, 3p frozen) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 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 Mar01-2024 05:42:05 Nodes: 1 Procs: 1 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 0 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 Mar01-2024 05:42:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar01-2024 05:42:08 Nodes: 1 Procs: 1 Mar01-2024 05:42:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 05:42:10 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 834.4338000000004 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-0.217616 -2.619227 Rho 0.3192725E+03 3,-3 6 3 -3 3.020565 -0.235826 0.155923 Rho 0.3193269E+03 3,-3 7 3 -3 -1.194430 2.505432 -2.614252 Rho 0.3192722E+03 3,-3 8 3 -3 -1.301716 2.727918 0.162505 Rho 0.3193275E+03 3,-3 9 3 -3 -1.567509 -2.287436 -2.613555 Rho 0.3192721E+03 3,-3 10 3 -3 0.001264 0.000519 -0.026859 Rho 0.3190160E+03 3,-3 11 3 -3 0.715181 -1.498208 2.499474 Rho 0.3192652E+03 3,-3 12 3 -3 -1.656978 0.127497 2.499839 Rho 0.3192650E+03 3,-3 13 3 -3 0.935910 1.368712 2.505936 Rho 0.3192651E+03 3,-3 14 3 -3 -0.794630 1.667902 -1.120529 Rho 0.4361415E+07 3,-3 15 3 -3 -1.044682 -1.522639 -1.118899 Rho 0.4361415E+07 3,-3 16 3 -3 1.841332 -0.144213 -1.120132 Rho 0.4361415E+07 3,-3 17 3 -3 -0.001651 -0.000716 2.293019 Rho 0.4276180E+05 3,-3 18 3 -1 -1.324839 -1.932502 -1.928301 Rho 0.2302865E+00 |GRAD(Rho)| 0.5200396E-12 GRAD(Rho)x 0.1721997E-12 GRAD(Rho)y 0.2186161E-12 GRAD(Rho)z 0.4393124E-12 Laplacian 0.8889622E+00 (-1/4)Del**2(Rho)) -0.2222405E+00 Diamond 0.2951301E+01 Metallicity 0.6706727E+01 Ellipticity 0.3597974E-01 Gb(Abramov) 0.3965781E+00 Vb(Abramov) -0.5709157E+00 Hb(Abramov) -0.1743376E+00 Ex_ueg -0.1042501E+00 Ec_ueg -0.1377023E-01 Delta_ex -0.1060285E+00 Delta_ec 0.1947382E-01 Delta_et -0.2676149E+00 Pxc 0.7570684E+01 Qxc -0.5444670E+01 3,-1 19 3 -1 -1.408429 -2.049254 -0.425427 Rho 0.2425858E+00 |GRAD(Rho)| 0.2860548E-14 GRAD(Rho)x 0.1033516E-14 GRAD(Rho)y 0.1919309E-14 GRAD(Rho)z -0.1852251E-14 Laplacian 0.8623941E+00 (-1/4)Del**2(Rho)) -0.2155985E+00 Diamond 0.3106400E+01 Metallicity 0.7539626E+01 Ellipticity 0.2491857E-03 Gb(Abramov) 0.4146544E+00 Vb(Abramov) -0.6137102E+00 Hb(Abramov) -0.1990558E+00 Ex_ueg -0.1117392E+00 Ec_ueg -0.1461805E-01 Delta_ex -0.1045749E+00 Delta_ec 0.1914744E-01 Delta_et -0.2660209E+00 Pxc 0.7643922E+01 Qxc -0.5461561E+01 3,-1 20 3 -1 -1.546562 -0.624082 -1.258450 Rho 0.1391424E+00 |GRAD(Rho)| 0.1994977E-15 GRAD(Rho)x -0.1709245E-15 GRAD(Rho)y 0.1028772E-15 GRAD(Rho)z 0.6606857E-18 Laplacian 0.5084420E+00 (-1/4)Del**2(Rho)) -0.1271105E+00 Diamond 0.9489090E+00 Metallicity 0.5063731E+01 Ellipticity 0.7443851E-01 Gb(Abramov) 0.1920159E+00 Vb(Abramov) -0.2569213E+00 Hb(Abramov) -0.6490541E-01 Ex_ueg -0.5325138E-01 Ec_ueg -0.7752134E-02 Delta_ex -0.5368988E-01 Delta_ec 0.1328768E-01 Delta_et -0.1752660E+00 Pxc 0.6869255E+01 Qxc -0.4040577E+01 3,-1 21 3 -1 -0.000089 -0.000125 1.133960 Rho 0.4731725E-01 |GRAD(Rho)| 0.3098635E-16 GRAD(Rho)x -0.7481419E-18 GRAD(Rho)y -0.2854183E-17 GRAD(Rho)z -0.3084555E-16 Laplacian 0.1025131E+00 (-1/4)Del**2(Rho)) -0.2562828E-01 Diamond 0.4214893E-01 Metallicity 0.4161017E+01 Ellipticity 0.1990222E-03 Gb(Abramov) 0.3485881E-01 Vb(Abramov) -0.4408933E-01 Hb(Abramov) -0.9230524E-02 Ex_ueg -0.1263992E-01 Ec_ueg -0.2267127E-02 Delta_ex -0.8040672E-02 Delta_ec 0.2553478E-02 Delta_et -0.2641945E-01 Pxc 0.5575304E+01 Qxc -0.3148909E+01 3,-1 22 3 -1 -0.377479 0.793894 -0.553511 Rho 0.9031256E-01 |GRAD(Rho)| 0.8884806E-16 GRAD(Rho)x -0.3617169E-16 GRAD(Rho)y -0.8008866E-16 GRAD(Rho)z 0.1309174E-16 Laplacian 0.3423525E+00 (-1/4)Del**2(Rho)) -0.8558811E-01 Diamond 0.3639875E+00 Metallicity 0.3659204E+01 Ellipticity 0.5821380E-01 Gb(Abramov) 0.1092561E+00 Vb(Abramov) -0.1329242E+00 Hb(Abramov) -0.2366802E-01 Ex_ueg -0.2992604E-01 Ec_ueg -0.4742058E-02 Delta_ex -0.3234108E-01 Delta_ec 0.9322462E-02 Delta_et -0.1129664E+00 Pxc 0.6310770E+01 Qxc -0.3469157E+01 3,-1 23 3 +1 -0.936547 0.074680 -0.804878 Rho 0.4215187E-01 |GRAD(Rho)| 0.1918405E-14 GRAD(Rho)x -0.3144523E-15 GRAD(Rho)y -0.9268592E-15 GRAD(Rho)z -0.1649949E-14 Laplacian 0.1634506E+00 (-1/4)Del**2(Rho)) -0.4086266E-01 Diamond 0.3577746E-01 Metallicity 0.2152392E+01 Ellipticity -0.3888323E+01 Gb(Abramov) 0.4190051E-01 Vb(Abramov) -0.4293836E-01 Hb(Abramov) -0.1037854E-02 Ex_ueg -0.1083447E-01 Ec_ueg -0.1985887E-02 Delta_ex -0.1127232E-01 Delta_ec 0.1985566E-02 Delta_et -0.1957630E-01 Pxc 0.5455732E+01 Qxc -0.5677133E+01 3,+1 24 3 -1 0.454346 0.665364 2.393978 Rho 0.1946491E+00 |GRAD(Rho)| 0.7782836E-14 GRAD(Rho)x 0.3986395E-14 GRAD(Rho)y 0.6609296E-14 GRAD(Rho)z 0.9992007E-15 Laplacian 0.5458090E+00 (-1/4)Del**2(Rho)) -0.1364523E+00 Diamond 0.1456464E+01 Metallicity 0.8253909E+01 Ellipticity 0.4239989E-01 Gb(Abramov) 0.2786789E+00 Vb(Abramov) -0.4209056E+00 Hb(Abramov) -0.1422267E+00 Ex_ueg -0.8331468E-01 Ec_ueg -0.1136073E-01 Delta_ex -0.6216580E-01 Delta_ec 0.1224060E-01 Delta_et -0.1655621E+00 Pxc 0.7333566E+01 Qxc -0.5078658E+01 3,-1 25 3 +1 0.532663 0.777284 -0.803922 Rho 0.4221211E-01 |GRAD(Rho)| 0.1204728E-15 GRAD(Rho)x -0.8263680E-16 GRAD(Rho)y -0.7970266E-16 GRAD(Rho)z 0.3650129E-16 Laplacian 0.1636601E+00 (-1/4)Del**2(Rho)) -0.4091503E-01 Diamond 0.3586547E-01 Metallicity 0.2154759E+01 Ellipticity -0.3891751E+01 Gb(Abramov) 0.4197036E-01 Vb(Abramov) -0.4302569E-01 Hb(Abramov) -0.1055329E-02 Ex_ueg -0.1085512E-01 Ec_ueg -0.1989141E-02 Delta_ex -0.1128981E-01 Delta_ec 0.1985305E-02 Delta_et -0.1957740E-01 Pxc 0.5457188E+01 Qxc -0.5686686E+01 3,+1 26 3 -1 0.234558 1.654038 -1.257595 Rho 0.1393442E+00 |GRAD(Rho)| 0.1174660E-15 GRAD(Rho)x -0.1059808E-15 GRAD(Rho)y -0.3642284E-16 GRAD(Rho)z 0.3520947E-16 Laplacian 0.5092655E+00 (-1/4)Del**2(Rho)) -0.1273164E+00 Diamond 0.9520730E+00 Metallicity 0.5067770E+01 Ellipticity 0.7449051E-01 Gb(Abramov) 0.1924126E+00 Vb(Abramov) -0.2575088E+00 Hb(Abramov) -0.6509623E-01 Ex_ueg -0.5335439E-01 Ec_ueg -0.7764917E-02 Delta_ex -0.5379544E-01 Delta_ec 0.1330396E-01 Delta_et -0.1755188E+00 Pxc 0.6871212E+01 Qxc -0.4043567E+01 3,-1 27 3 -1 2.332289 -0.183556 -1.931940 Rho 0.2303142E+00 |GRAD(Rho)| 0.2417948E-09 GRAD(Rho)x -0.6493935E-10 GRAD(Rho)y -0.1497849E-09 GRAD(Rho)z -0.1783594E-09 Laplacian 0.8887747E+00 (-1/4)Del**2(Rho)) -0.2221937E+00 Diamond 0.2951445E+01 Metallicity 0.6709489E+01 Ellipticity 0.3597527E-01 Gb(Abramov) 0.3965968E+00 Vb(Abramov) -0.5709999E+00 Hb(Abramov) -0.1744031E+00 Ex_ueg -0.1042668E+00 Ec_ueg -0.1377213E-01 Delta_ex -0.1060114E+00 Delta_ec 0.1947243E-01 Delta_et -0.2676114E+00 Pxc 0.7570854E+01 Qxc -0.5444180E+01 3,-1 28 3 -1 2.482180 -0.194010 -0.429212 Rho 0.2425958E+00 |GRAD(Rho)| 0.2250196E-15 GRAD(Rho)x -0.1290201E-15 GRAD(Rho)y -0.3526368E-16 GRAD(Rho)z -0.1809533E-15 Laplacian 0.8624403E+00 (-1/4)Del**2(Rho)) -0.2156101E+00 Diamond 0.3106692E+01 Metallicity 0.7539735E+01 Ellipticity 0.3410848E-03 Gb(Abramov) 0.4146806E+00 Vb(Abramov) -0.6137510E+00 Hb(Abramov) -0.1990705E+00 Ex_ueg -0.1117453E+00 Ec_ueg -0.1461874E-01 Delta_ex -0.1045815E+00 Delta_ec 0.1914797E-01 Delta_et -0.2660275E+00 Pxc 0.7643980E+01 Qxc -0.5461753E+01 3,-1 29 3 +1 0.405428 -0.850020 -0.803246 Rho 0.4222924E-01 |GRAD(Rho)| 0.2873269E-14 GRAD(Rho)x 0.1857350E-14 GRAD(Rho)y 0.3348679E-15 GRAD(Rho)z -0.2166516E-14 Laplacian 0.1637050E+00 (-1/4)Del**2(Rho)) -0.4092624E-01 Diamond 0.3588181E-01 Metallicity 0.2155626E+01 Ellipticity -0.3886643E+01 Gb(Abramov) 0.4198777E-01 Vb(Abramov) -0.4304931E-01 Hb(Abramov) -0.1061534E-02 Ex_ueg -0.1086099E-01 Ec_ueg -0.1990066E-02 Delta_ex -0.1129347E-01 Delta_ec 0.1984524E-02 Delta_et -0.1957054E-01 Pxc 0.5457602E+01 Qxc -0.5690770E+01 3,+1 30 3 -1 -0.025805 -1.669693 -1.256001 Rho 0.1392458E+00 |GRAD(Rho)| 0.1173096E-12 GRAD(Rho)x 0.8148574E-13 GRAD(Rho)y 0.3358646E-13 GRAD(Rho)z 0.7741814E-13 Laplacian 0.5087867E+00 (-1/4)Del**2(Rho)) -0.1271967E+00 Diamond 0.9503699E+00 Metallicity 0.5066572E+01 Ellipticity 0.7457275E-01 Gb(Abramov) 0.1922063E+00 Vb(Abramov) -0.2572160E+00 Hb(Abramov) -0.6500964E-01 Ex_ueg -0.5330417E-01 Ec_ueg -0.7758686E-02 Delta_ex -0.5373564E-01 Delta_ec 0.1329369E-01 Delta_et -0.1753642E+00 Pxc 0.6870258E+01 Qxc -0.4042190E+01 3,-1 31 3 -1 1.314991 -1.029235 -1.256567 Rho 0.1391061E+00 |GRAD(Rho)| 0.5432013E-15 GRAD(Rho)x -0.2972069E-16 GRAD(Rho)y -0.5414641E-15 GRAD(Rho)z -0.3163837E-16 Laplacian 0.5082164E+00 (-1/4)Del**2(Rho)) -0.1270541E+00 Diamond 0.9481839E+00 Metallicity 0.5063779E+01 Ellipticity 0.7444933E-01 Gb(Abramov) 0.1919317E+00 Vb(Abramov) -0.2568094E+00 Hb(Abramov) -0.6487762E-01 Ex_ueg -0.5323288E-01 Ec_ueg -0.7749837E-02 Delta_ex -0.5366258E-01 Delta_ec 0.1328248E-01 Delta_et -0.1751901E+00 Pxc 0.6868903E+01 Qxc -0.4040103E+01 3,-1 32 3 -1 0.876768 -0.068332 -0.553163 Rho 0.9070470E-01 |GRAD(Rho)| 0.2295042E-15 GRAD(Rho)x -0.2027560E-15 GRAD(Rho)y 0.2347509E-16 GRAD(Rho)z 0.1049338E-15 Laplacian 0.3436271E+00 (-1/4)Del**2(Rho)) -0.8590678E-01 Diamond 0.3673473E+00 Metallicity 0.3672051E+01 Ellipticity 0.5880608E-01 Gb(Abramov) 0.1098469E+00 Vb(Abramov) -0.1337869E+00 Hb(Abramov) -0.2394008E-01 Ex_ueg -0.3009942E-01 Ec_ueg -0.4765504E-02 Delta_ex -0.3249589E-01 Delta_ec 0.9351335E-02 Delta_et -0.1134196E+00 Pxc 0.6316104E+01 Qxc -0.3474999E+01 3,-1 33 3 -1 -1.430361 0.858265 -1.259236 Rho 0.1390886E+00 |GRAD(Rho)| 0.1107606E-15 GRAD(Rho)x 0.1794355E-16 GRAD(Rho)y -0.1092605E-15 GRAD(Rho)z -0.2842643E-17 Laplacian 0.5082624E+00 (-1/4)Del**2(Rho)) -0.1270656E+00 Diamond 0.9480741E+00 Metallicity 0.5062260E+01 Ellipticity 0.7442459E-01 Gb(Abramov) 0.1919169E+00 Vb(Abramov) -0.2567682E+00 Hb(Abramov) -0.6485131E-01 Ex_ueg -0.5322395E-01 Ec_ueg -0.7748729E-02 Delta_ex -0.5366522E-01 Delta_ec 0.1328306E-01 Delta_et -0.1751923E+00 Pxc 0.6868733E+01 Qxc -0.4040126E+01 3,-1 34 3 -1 -1.008900 2.116744 -1.929393 Rho 0.2302409E+00 |GRAD(Rho)| 0.2581134E-15 GRAD(Rho)x -0.2431323E-16 GRAD(Rho)y -0.1197501E-15 GRAD(Rho)z 0.2273572E-15 Laplacian 0.8889897E+00 (-1/4)Del**2(Rho)) -0.2222474E+00 Diamond 0.2950280E+01 Metallicity 0.6704309E+01 Ellipticity 0.3584551E-01 Gb(Abramov) 0.3965008E+00 Vb(Abramov) -0.5707543E+00 Hb(Abramov) -0.1742534E+00 Ex_ueg -0.1042226E+00 Ec_ueg -0.1376711E-01 Delta_ex -0.1060240E+00 Delta_ec 0.1947143E-01 Delta_et -0.2675626E+00 Pxc 0.7570405E+01 Qxc -0.5445105E+01 3,-1 35 3 -1 -1.070218 2.243983 -0.425819 Rho 0.2426611E+00 |GRAD(Rho)| 0.1400669E-12 GRAD(Rho)x 0.4170712E-13 GRAD(Rho)y -0.8746584E-13 GRAD(Rho)z -0.1011384E-12 Laplacian 0.8626581E+00 (-1/4)Del**2(Rho)) -0.2156645E+00 Diamond 0.3108567E+01 Metallicity 0.7541217E+01 Ellipticity 0.2086458E-03 Gb(Abramov) 0.4148385E+00 Vb(Abramov) -0.6140125E+00 Hb(Abramov) -0.1991740E+00 Ex_ueg -0.1117855E+00 Ec_ueg -0.1462326E-01 Delta_ex -0.1046157E+00 Delta_ec 0.1915205E-01 Delta_et -0.2660901E+00 Pxc 0.7644358E+01 Qxc -0.5462376E+01 3,-1 36 3 -1 -0.806794 0.061589 2.391024 Rho 0.1947139E+00 |GRAD(Rho)| 0.3949088E-15 GRAD(Rho)x -0.3677614E-15 GRAD(Rho)y 0.2168404E-16 GRAD(Rho)z 0.1422473E-15 Laplacian 0.5458795E+00 (-1/4)Del**2(Rho)) -0.1364699E+00 Diamond 0.1457600E+01 Metallicity 0.8257425E+01 Ellipticity 0.4266815E-01 Gb(Abramov) 0.2787949E+00 Vb(Abramov) -0.4211198E+00 Hb(Abramov) -0.1423250E+00 Ex_ueg -0.8335167E-01 Ec_ueg -0.1136505E-01 Delta_ex -0.6218170E-01 Delta_ec 0.1224562E-01 Delta_et -0.1656499E+00 Pxc 0.7334035E+01 Qxc -0.5077873E+01 3,-1 37 3 -1 1.459174 0.812018 -1.257373 Rho 0.1389576E+00 |GRAD(Rho)| 0.2427303E-12 GRAD(Rho)x 0.8900621E-13 GRAD(Rho)y -0.2235062E-12 GRAD(Rho)z 0.3226294E-13 Laplacian 0.5077578E+00 (-1/4)Del**2(Rho)) -0.1269395E+00 Diamond 0.9459715E+00 Metallicity 0.5059338E+01 Ellipticity 0.7436770E-01 Gb(Abramov) 0.1916646E+00 Vb(Abramov) -0.2563897E+00 Hb(Abramov) -0.6472512E-01 Ex_ueg -0.5315712E-01 Ec_ueg -0.7740433E-02 Delta_ex -0.5359869E-01 Delta_ec 0.1327113E-01 Delta_et -0.1750058E+00 Pxc 0.6867461E+01 Qxc -0.4038745E+01 3,-1 38 3 -1 -0.496415 -0.724278 -0.552620 Rho 0.9047003E-01 |GRAD(Rho)| 0.2508576E-15 GRAD(Rho)x -0.5856894E-16 GRAD(Rho)y -0.2163763E-15 GRAD(Rho)z -0.1126079E-15 Laplacian 0.3429387E+00 (-1/4)Del**2(Rho)) -0.8573468E-01 Diamond 0.3654510E+00 Metallicity 0.3663570E+01 Ellipticity 0.5832228E-01 Gb(Abramov) 0.1095056E+00 Vb(Abramov) -0.1332766E+00 Hb(Abramov) -0.2377095E-01 Ex_ueg -0.2999564E-01 Ec_ueg -0.4751472E-02 Delta_ex -0.3241099E-01 Delta_ec 0.9337379E-02 Delta_et -0.1131900E+00 Pxc 0.6312914E+01 Qxc -0.3471101E+01 3,-1 39 3 -1 0.346938 -0.729120 2.390843 Rho 0.1947498E+00 |GRAD(Rho)| 0.7906765E-12 GRAD(Rho)x -0.3366647E-12 GRAD(Rho)y 0.7113823E-12 GRAD(Rho)z -0.7590369E-13 Laplacian 0.5462550E+00 (-1/4)Del**2(Rho)) -0.1365637E+00 Diamond 0.1458852E+01 Metallicity 0.8254285E+01 Ellipticity 0.4240820E-01 Gb(Abramov) 0.2789152E+00 Vb(Abramov) -0.4212666E+00 Hb(Abramov) -0.1423514E+00 Ex_ueg -0.8337216E-01 Ec_ueg -0.1136744E-01 Delta_ex -0.6222690E-01 Delta_ec 0.1225249E-01 Delta_et -0.1657418E+00 Pxc 0.7334294E+01 Qxc -0.5078713E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 20 26 37 34 35 22 30 19 18 38 31 27 28 32 21 39 36 24 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 1.960349 1.960197 1.959595 1.960737 1.758551 1.739812 2.147028 1.959917 1.739936 1.758483 2.146291 1.960328 1.758453 1.739914 2.145237 2.319880 1.673007 1.673117 1.673226 1.960806 1.960655 1.960048 1.961193 1.758595 1.739873 2.147687 1.960373 1.739998 1.758526 2.146948 1.960785 1.758498 1.739975 2.145896 2.319881 1.673067 1.673177 1.673289 23 23 23 23 21 21 25 23 21 21 25 23 21 21 25 25 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O W W O W O O O O O O O As O O O -0.9673 -0.9671 2.3198 2.3203 -0.9669 2.3191 -0.7910 -0.8085 -0.7910 -0.8091 -0.7905 -0.8089 -1.1118 1.5840 -0.9102 -0.9104 -0.9104 1.9452 1.9451 2.1257 2.1257 1.9452 2.1259 1.9634 1.9576 1.9634 1.9576 1.9635 1.9576 1.9356 1.0820 1.9522 1.9522 1.9521 4.9869 4.9867 6.1324 6.1322 4.9865 6.1327 4.7918 4.8183 4.7918 4.8189 4.7912 4.8187 5.1401 1.7822 4.9280 4.9282 4.9283 0.0352 0.0352 3.3955 3.3952 0.0353 3.3957 0.0358 0.0326 0.0358 0.0326 0.0358 0.0326 0.0361 10.5518 0.0300 0.0300 0.0300 0.0000 0.0000 14.0266 14.0266 0.0000 14.0266 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 O O W W O W O O O O O O O As O O O -0.957794 -0.957735 2.387892 2.388014 -0.957487 2.387838 -0.845410 -0.871761 -0.845262 -0.872072 -0.844969 -0.871895 -1.097472 2.142323 -1.061318 -1.061320 -1.061574 -0.804803 -0.805127 1.906145 1.906228 -0.804700 1.906091 -0.710847 -0.770660 -0.710653 -0.770958 -0.710361 -0.770722 -0.650373 1.660991 -0.956843 -0.956561 -0.956847 -0.819298 -0.823782 1.911301 1.910308 -0.821620 1.913357 -0.681991 -0.771068 -0.686821 -0.773667 -0.682902 -0.774587 -0.615599 1.160517 -0.814169 -0.817256 -0.812724 0.01061004 0.00604514 -3.26660779 3.26663062 10.39299576 -0.00837441 0.03631401 10.33612949 -0.03556023 -20.72912525 -115.2788 136.1680 -18.7501 -132.2617 -14.9513 -145.0740 Mar01-2024 05:42:05 Nodes: 1 Procs: 1 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 0 Mar01-2024 05:42:06 Nodes: 1 Procs: 1 Mar01-2024 05:42:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar01-2024 05:42:08 Nodes: 1 Procs: 1 Mar01-2024 05:42:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 05:42:10 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -5.25328239 -5.32436603 -5.32703077 -5.32800835 -5.32910909 -5.32991401 -5.33082117 -5.33113205 -5.33121286 -5.33125472 -5.33113595 -5.33109851 -5.33122012 -5.33134990 -5.33136976 GEOMETRY CONVERGED