ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct12-2020 07:34:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 0.39 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 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct12-2020 07:34:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.49 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 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 0 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct12-2020 07:34:56 Hydrogen (TZP) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.21 0.03 1.29 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 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 0 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oct12-2020 07:34:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct12-2020 07:34:59 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1455.0267999999985 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11 3 -3 0.202537 2.754699 3.741064 Rho 0.3190000E+03 3,-3 12 3 -3 3.347005 -1.915712 3.967047 Rho 0.3191564E+03 3,-3 13 3 -3 -0.061624 -0.508628 2.330249 Rho 0.3191268E+03 3,-3 14 3 -3 -2.847773 -0.574370 2.373830 Rho 0.3192432E+03 3,-3 15 3 -3 -1.273345 -2.893922 2.946105 Rho 0.3187449E+03 3,-3 16 3 -3 -2.545579 3.204806 3.994085 Rho 0.3192027E+03 3,-3 17 3 -3 -0.693005 -0.498976 6.992953 Rho 0.3190986E+03 3,-3 18 3 -3 -2.141954 1.834408 6.505262 Rho 0.3189155E+03 3,-3 19 3 -3 1.922167 4.195257 5.231564 Rho 0.3186791E+03 3,-3 20 3 -3 2.695660 -0.539478 1.633012 Rho 0.3191532E+03 3,-3 21 3 -3 -3.354296 -0.568245 7.689538 Rho 0.3191651E+03 3,-3 22 3 -3 -1.269015 0.564579 4.571419 Rho 0.3188411E+03 3,-3 23 3 -3 -2.447986 -1.557246 5.070632 Rho 0.3189453E+03 3,-3 24 3 -3 -4.282343 0.515546 5.325892 Rho 0.3191931E+03 3,-3 25 3 -3 1.287039 -2.897373 2.374564 Rho 0.3190548E+03 3,-3 26 3 -3 2.887180 2.812392 2.861033 Rho 0.3192094E+03 3,-3 27 3 -3 2.090499 -0.649791 6.949772 Rho 0.3192199E+03 3,-3 28 3 -3 3.679437 2.164221 5.426666 Rho 0.3191884E+03 3,-3 29 3 -3 0.961411 4.322925 5.466169 Rho 0.4460768E+00 3,-3 30 3 -3 -0.279788 -3.027969 2.724547 Rho 0.4149941E+00 3,-3 31 3 -1 -2.592899 -0.804801 5.555195 Rho 0.1490599E+00 |GRAD(Rho)| 0.8520237E-12 GRAD(Rho)x 0.1552002E-12 GRAD(Rho)y -0.6942948E-12 GRAD(Rho)z -0.4688412E-12 Laplacian 0.5426226E+00 (-1/4)Del**2(Rho)) -0.1356556E+00 Diamond 0.1104580E+01 Metallicity 0.5321695E+01 Ellipticity 0.5166838E-01 Gb(Abramov) 0.2107568E+00 Vb(Abramov) -0.2858579E+00 Hb(Abramov) -0.7510111E-01 Ex_ueg -0.5837131E-01 Ec_ueg -0.8383361E-02 Delta_ex -0.5831547E-01 Delta_ec 0.1402631E-01 Delta_et -0.1870963E+00 Pxc 0.6962758E+01 Qxc -0.4157577E+01 3,-1 32 3 -1 -2.212107 -0.774279 2.828123 Rho 0.2334933E+00 |GRAD(Rho)| 0.2927893E-15 GRAD(Rho)x 0.2320193E-16 GRAD(Rho)y -0.1150610E-15 GRAD(Rho)z 0.2682316E-15 Laplacian 0.8723211E+00 (-1/4)Del**2(Rho)) -0.2180803E+00 Diamond 0.2974378E+01 Metallicity 0.6994028E+01 Ellipticity 0.8572022E-02 Gb(Abramov) 0.3995968E+00 Vb(Abramov) -0.5811133E+00 Hb(Abramov) -0.1815165E+00 Ex_ueg -0.1061901E+00 Ec_ueg -0.1399048E-01 Delta_ex -0.1045840E+00 Delta_ec 0.1932454E-01 Delta_et -0.2669647E+00 Pxc 0.7590171E+01 Qxc -0.5411980E+01 3,-1 33 3 +1 -1.101361 0.030791 5.806417 Rho 0.2486456E-01 |GRAD(Rho)| 0.7842773E-16 GRAD(Rho)x 0.1319489E-16 GRAD(Rho)y -0.3525261E-16 GRAD(Rho)z 0.6880448E-16 Laplacian 0.8854470E-01 (-1/4)Del**2(Rho)) -0.2213618E-01 Diamond 0.1056228E-01 Metallicity 0.1648486E+01 Ellipticity -0.3463235E+01 Gb(Abramov) 0.2083931E-01 Vb(Abramov) -0.1954245E-01 Hb(Abramov) 0.1296863E-02 Ex_ueg -0.5359934E-02 Ec_ueg -0.1081897E-02 Delta_ex -0.5397050E-02 Delta_ec 0.1320482E-02 Delta_et -0.1168358E-01 Pxc 0.4954198E+01 Qxc -0.4087182E+01 3,+1 34 3 +1 -1.953973 -0.414510 4.893977 Rho 0.4007157E-01 |GRAD(Rho)| 0.8177892E-16 GRAD(Rho)x 0.6384853E-16 GRAD(Rho)y 0.4534507E-16 GRAD(Rho)z -0.2355805E-16 Laplacian 0.1515264E+00 (-1/4)Del**2(Rho)) -0.3788160E-01 Diamond 0.3014172E-01 Metallicity 0.2133956E+01 Ellipticity -0.3083730E+01 Gb(Abramov) 0.3872735E-01 Vb(Abramov) -0.3957309E-01 Hb(Abramov) -0.8457433E-03 Ex_ueg -0.1012745E-01 Ec_ueg -0.1873905E-02 Delta_ex -0.1025531E-01 Delta_ec 0.1761028E-02 Delta_et -0.1718973E-01 Pxc 0.5404463E+01 Qxc -0.5823483E+01 3,+1 35 3 +1 -1.699786 1.280541 5.466180 Rho 0.3678724E-01 |GRAD(Rho)| 0.9165025E-14 GRAD(Rho)x -0.5596031E-15 GRAD(Rho)y 0.9138674E-14 GRAD(Rho)z -0.4113013E-15 Laplacian 0.1477388E+00 (-1/4)Del**2(Rho)) -0.3693471E-01 Diamond 0.3013871E-01 Metallicity 0.1897931E+01 Ellipticity -0.4335301E+01 Gb(Abramov) 0.3630640E-01 Vb(Abramov) -0.3567808E-01 Hb(Abramov) 0.6283136E-03 Ex_ueg -0.9036106E-02 Ec_ueg -0.1698729E-02 Delta_ex -0.1001998E-01 Delta_ec 0.2186112E-02 Delta_et -0.2110285E-01 Pxc 0.5319333E+01 Qxc -0.4583473E+01 3,+1 36 3 -1 -1.994088 0.306582 5.315358 Rho 0.7449400E-01 |GRAD(Rho)| 0.3048182E-15 GRAD(Rho)x -0.2334779E-15 GRAD(Rho)y -0.2871018E-16 GRAD(Rho)z 0.1938503E-15 Laplacian 0.2809061E+00 (-1/4)Del**2(Rho)) -0.7022653E-01 Diamond 0.2334281E+00 Metallicity 0.3235347E+01 Ellipticity 0.1314201E-01 Gb(Abramov) 0.8468555E-01 Vb(Abramov) -0.9914457E-01 Hb(Abramov) -0.1445902E-01 Ex_ueg -0.2314978E-01 Ec_ueg -0.3807962E-02 Delta_ex -0.2531116E-01 Delta_ec 0.7827232E-02 Delta_et -0.9089808E-01 Pxc 0.6079308E+01 Qxc -0.3233730E+01 3,-1 37 3 -1 -1.685216 -0.237400 6.559189 Rho 0.5637296E-01 |GRAD(Rho)| 0.2457058E-14 GRAD(Rho)x -0.2290451E-14 GRAD(Rho)y 0.4915900E-15 GRAD(Rho)z -0.7411530E-15 Laplacian 0.2198789E+00 (-1/4)Del**2(Rho)) -0.5496972E-01 Diamond 0.1307023E+00 Metallicity 0.2597453E+01 Ellipticity 0.1686758E-01 Gb(Abramov) 0.6044336E-01 Vb(Abramov) -0.6591700E-01 Hb(Abramov) -0.5473637E-02 Ex_ueg -0.1596416E-01 Ec_ueg -0.2770062E-02 Delta_ex -0.1863772E-01 Delta_ec 0.6512424E-02 Delta_et -0.7082256E-01 Pxc 0.5763106E+01 Qxc -0.2861871E+01 3,-1 38 3 -1 -1.348343 -2.007848 3.146887 Rho 0.1477841E+00 |GRAD(Rho)| 0.1636734E-15 GRAD(Rho)x 0.3975634E-16 GRAD(Rho)y 0.1322185E-15 GRAD(Rho)z 0.8790169E-16 Laplacian 0.5419035E+00 (-1/4)Del**2(Rho)) -0.1354759E+00 Diamond 0.1106813E+01 Metallicity 0.5252962E+01 Ellipticity 0.8270558E-01 Gb(Abramov) 0.2089255E+00 Vb(Abramov) -0.2823752E+00 Hb(Abramov) -0.7344964E-01 Ex_ueg -0.5770616E-01 Ec_ueg -0.8301818E-02 Delta_ex -0.5826856E-01 Delta_ec 0.1430995E-01 Delta_et -0.1912468E+00 Pxc 0.6951026E+01 Qxc -0.4071891E+01 3,-1 39 3 +1 0.391945 -1.080755 3.443872 Rho 0.2820598E-01 |GRAD(Rho)| 0.1810539E-14 GRAD(Rho)x 0.9604393E-15 GRAD(Rho)y -0.1315608E-14 GRAD(Rho)z -0.7904314E-15 Laplacian 0.1012594E+00 (-1/4)Del**2(Rho)) -0.2531486E-01 Diamond 0.1340101E-01 Metallicity 0.1778605E+01 Ellipticity -0.2956761E+01 Gb(Abramov) 0.2438076E-01 Vb(Abramov) -0.2344667E-01 Hb(Abramov) 0.9340979E-03 Ex_ueg -0.6341226E-02 Ec_ueg -0.1251446E-02 Delta_ex -0.6298030E-02 Delta_ec 0.1349011E-02 Delta_et -0.1231301E-01 Pxc 0.5067119E+01 Qxc -0.4668628E+01 3,+1 40 3 +1 0.060161 -1.996896 2.666930 Rho 0.1428420E-01 |GRAD(Rho)| 0.2179075E-16 GRAD(Rho)x 0.3281510E-17 GRAD(Rho)y -0.2110666E-16 GRAD(Rho)z -0.4310108E-17 Laplacian 0.6153239E-01 (-1/4)Del**2(Rho)) -0.1538310E-01 Diamond 0.2614465E-02 Metallicity 0.9417502E+00 Ellipticity -0.1300874E+01 Gb(Abramov) 0.1266990E-01 Vb(Abramov) -0.9956710E-02 Hb(Abramov) 0.2713193E-02 Ex_ueg -0.2559722E-02 Ec_ueg -0.5660161E-03 Delta_ex -0.3049240E-02 Delta_ec 0.5869667E-03 Delta_et -0.4737159E-02 Pxc 0.4522348E+01 Qxc -0.5194911E+01 3,+1 41 3 -1 -0.453113 -1.274625 4.046612 Rho 0.4629183E-01 |GRAD(Rho)| 0.7267259E-16 GRAD(Rho)x -0.5251816E-16 GRAD(Rho)y 0.2052382E-16 GRAD(Rho)z -0.4584672E-16 Laplacian 0.1700644E+00 (-1/4)Del**2(Rho)) -0.4251611E-01 Diamond 0.7395330E-01 Metallicity 0.2418282E+01 Ellipticity 0.3944525E-01 Gb(Abramov) 0.4548006E-01 Vb(Abramov) -0.4844402E-01 Hb(Abramov) -0.2963954E-02 Ex_ueg -0.1227602E-01 Ec_ueg -0.2210949E-02 Delta_ex -0.1355429E-01 Delta_ec 0.4756064E-02 Delta_et -0.4907737E-01 Pxc 0.5552376E+01 Qxc -0.2849895E+01 3,-1 42 3 +1 -0.368930 -0.461753 4.672201 Rho 0.2399571E-01 |GRAD(Rho)| 0.1929185E-16 GRAD(Rho)x -0.1409952E-16 GRAD(Rho)y 0.1055650E-17 GRAD(Rho)z -0.1312495E-16 Laplacian 0.8187025E-01 (-1/4)Del**2(Rho)) -0.2046756E-01 Diamond 0.9236015E-02 Metallicity 0.1680259E+01 Ellipticity -0.3570316E+01 Gb(Abramov) 0.1937684E-01 Vb(Abramov) -0.1828612E-01 Hb(Abramov) 0.1090720E-02 Ex_ueg -0.5111673E-02 Ec_ueg -0.1038284E-02 Delta_ex -0.4935082E-02 Delta_ec 0.1208198E-02 Delta_et -0.1060535E-01 Pxc 0.4923196E+01 Qxc -0.4084663E+01 3,+1 43 3 -1 0.894739 -0.906298 2.685945 Rho 0.6169770E-01 |GRAD(Rho)| 0.4824373E-15 GRAD(Rho)x 0.4206755E-15 GRAD(Rho)y -0.2165872E-15 GRAD(Rho)z 0.9416931E-16 Laplacian 0.2410023E+00 (-1/4)Del**2(Rho)) -0.6025057E-01 Diamond 0.1619284E+00 Metallicity 0.2754484E+01 Ellipticity 0.2199658E-01 Gb(Abramov) 0.6782692E-01 Vb(Abramov) -0.7540328E-01 Hb(Abramov) -0.7576351E-02 Ex_ueg -0.1800571E-01 Ec_ueg -0.3071011E-02 Delta_ex -0.2090282E-01 Delta_ec 0.7131064E-02 Delta_et -0.7934372E-01 Pxc 0.5863123E+01 Qxc -0.2931234E+01 3,-1 44 3 -1 0.613738 -0.877078 5.262914 Rho 0.1562364E+00 |GRAD(Rho)| 0.4190390E-15 GRAD(Rho)x -0.6700708E-16 GRAD(Rho)y -0.2698579E-15 GRAD(Rho)z -0.3134971E-15 Laplacian 0.5661252E+00 (-1/4)Del**2(Rho)) -0.1415313E+00 Diamond 0.1221266E+01 Metallicity 0.5516593E+01 Ellipticity 0.2924460E-01 Gb(Abramov) 0.2244826E+00 Vb(Abramov) -0.3074340E+00 Hb(Abramov) -0.8295134E-01 Ex_ueg -0.6214812E-01 Ec_ueg -0.8843920E-02 Delta_ex -0.6156557E-01 Delta_ec 0.1449617E-01 Delta_et -0.1947207E+00 Pxc 0.7027213E+01 Qxc -0.4247024E+01 3,-1 45 3 +1 1.303812 -0.652788 4.220347 Rho 0.3444364E-01 |GRAD(Rho)| 0.4568701E-16 GRAD(Rho)x 0.3156114E-17 GRAD(Rho)y 0.2603893E-16 GRAD(Rho)z 0.3740743E-16 Laplacian 0.1333789E+00 (-1/4)Del**2(Rho)) -0.3334472E-01 Diamond 0.2095003E-01 Metallicity 0.1883828E+01 Ellipticity -0.2267266E+01 Gb(Abramov) 0.3269909E-01 Vb(Abramov) -0.3205347E-01 Hb(Abramov) 0.6456232E-03 Ex_ueg -0.8276824E-02 Ec_ueg -0.1575011E-02 Delta_ex -0.8606596E-02 Delta_ec 0.1481601E-02 Delta_et -0.1408197E-01 Pxc 0.5255089E+01 Qxc -0.5808985E+01 3,+1 46 3 -1 1.469386 -0.412590 6.490663 Rho 0.2314516E+00 |GRAD(Rho)| 0.1025956E-15 GRAD(Rho)x -0.3773024E-16 GRAD(Rho)y -0.9085614E-16 GRAD(Rho)z 0.2911083E-16 Laplacian 0.8524365E+00 (-1/4)Del**2(Rho)) -0.2131091E+00 Diamond 0.2884645E+01 Metallicity 0.7053178E+01 Ellipticity 0.1202222E-02 Gb(Abramov) 0.3925888E+00 Vb(Abramov) -0.5720686E+00 Hb(Abramov) -0.1794797E+00 Ex_ueg -0.1049539E+00 Ec_ueg -0.1385019E-01 Delta_ex -0.1020147E+00 Delta_ec 0.1901870E-01 Delta_et -0.2630112E+00 Pxc 0.7577797E+01 Qxc -0.5363917E+01 3,-1 47 3 -1 1.301910 0.195924 5.034021 Rho 0.8658874E-01 |GRAD(Rho)| 0.4554743E-15 GRAD(Rho)x -0.2038944E-15 GRAD(Rho)y -0.1262113E-15 GRAD(Rho)z 0.3872397E-15 Laplacian 0.3336991E+00 (-1/4)Del**2(Rho)) -0.8342477E-01 Diamond 0.3407534E+00 Metallicity 0.3499671E+01 Ellipticity 0.4216511E-01 Gb(Abramov) 0.1042764E+00 Vb(Abramov) -0.1251280E+00 Hb(Abramov) -0.2085161E-01 Ex_ueg -0.2829221E-01 Ec_ueg -0.4520081E-02 Delta_ex -0.3129173E-01 Delta_ec 0.9302517E-02 Delta_et -0.1118803E+00 Pxc 0.6259227E+01 Qxc -0.3363792E+01 3,-1 48 3 -1 0.743779 0.876677 6.005911 Rho 0.1638592E+00 |GRAD(Rho)| 0.3093854E-15 GRAD(Rho)x 0.1334998E-16 GRAD(Rho)y -0.2769323E-15 GRAD(Rho)z 0.1372939E-15 Laplacian 0.5935741E+00 (-1/4)Del**2(Rho)) -0.1483935E+00 Diamond 0.1352387E+01 Metallicity 0.5696257E+01 Ellipticity 0.2143022E-01 Gb(Abramov) 0.2398103E+00 Vb(Abramov) -0.3312271E+00 Hb(Abramov) -0.9141677E-01 Ex_ueg -0.6622361E-01 Ec_ueg -0.9336526E-02 Delta_ex -0.6528363E-01 Delta_ec 0.1496327E-01 Delta_et -0.2021290E+00 Pxc 0.7092960E+01 Qxc -0.4362924E+01 3,-1 49 3 -1 2.036722 3.340412 4.863149 Rho 0.1317461E+00 |GRAD(Rho)| 0.3983955E-15 GRAD(Rho)x 0.2727853E-15 GRAD(Rho)y -0.2862158E-15 GRAD(Rho)z -0.4886364E-16 Laplacian 0.4775073E+00 (-1/4)Del**2(Rho)) -0.1193768E+00 Diamond 0.8521433E+00 Metallicity 0.4922618E+01 Ellipticity 0.1009940E+00 Gb(Abramov) 0.1775256E+00 Vb(Abramov) -0.2356744E+00 Hb(Abramov) -0.5814881E-01 Ex_ueg -0.4951105E-01 Ec_ueg -0.7285454E-02 Delta_ex -0.4996962E-01 Delta_ec 0.1301558E-01 Delta_et -0.1708967E+00 Pxc 0.6795877E+01 Qxc -0.3839217E+01 3,-1 50 3 -1 3.006522 2.273580 4.975342 Rho 0.2215044E+00 |GRAD(Rho)| 0.2505930E-15 GRAD(Rho)x 0.1952648E-15 GRAD(Rho)y -0.1662895E-16 GRAD(Rho)z -0.1561793E-15 Laplacian 0.8580425E+00 (-1/4)Del**2(Rho)) -0.2145106E+00 Diamond 0.2731816E+01 Metallicity 0.6512408E+01 Ellipticity 0.1751757E-01 Gb(Abramov) 0.3758372E+00 Vb(Abramov) -0.5371638E+00 Hb(Abramov) -0.1613266E+00 Ex_ueg -0.9898321E-01 Ec_ueg -0.1316994E-01 Delta_ex -0.1013896E+00 Delta_ec 0.1915196E-01 Delta_et -0.2633436E+00 Pxc 0.7515842E+01 Qxc -0.5293952E+01 3,-1 51 3 -1 1.458440 2.059379 5.286953 Rho 0.6280444E-01 |GRAD(Rho)| 0.2760300E-15 GRAD(Rho)x -0.1954444E-15 GRAD(Rho)y -0.8880548E-16 GRAD(Rho)z 0.1735155E-15 Laplacian 0.2321581E+00 (-1/4)Del**2(Rho)) -0.5803952E-01 Diamond 0.1549923E+00 Metallicity 0.2945416E+01 Ellipticity 0.1082663E-01 Gb(Abramov) 0.6718476E-01 Vb(Abramov) -0.7633001E-01 Hb(Abramov) -0.9145245E-02 Ex_ueg -0.1843765E-01 Ec_ueg -0.3134008E-02 Delta_ex -0.2007462E-01 Delta_ec 0.6595288E-02 Delta_et -0.7357166E-01 Pxc 0.5883089E+01 Qxc -0.3043783E+01 3,-1 52 3 -1 -3.084689 -0.291277 6.967351 Rho 0.2198367E+00 |GRAD(Rho)| 0.1572406E-14 GRAD(Rho)x -0.9424969E-15 GRAD(Rho)y 0.1848294E-15 GRAD(Rho)z 0.1244989E-14 Laplacian 0.8305636E+00 (-1/4)Del**2(Rho)) -0.2076409E+00 Diamond 0.2629747E+01 Metallicity 0.6643660E+01 Ellipticity 0.2444999E-01 Gb(Abramov) 0.3683432E+00 Vb(Abramov) -0.5290455E+00 Hb(Abramov) -0.1607023E+00 Ex_ueg -0.9799083E-01 Ec_ueg -0.1305643E-01 Delta_ex -0.9800643E-01 Delta_ec 0.1867877E-01 Delta_et -0.2571381E+00 Pxc 0.7505176E+01 Qxc -0.5246943E+01 3,-1 53 3 -1 -0.295273 0.215542 5.246963 Rho 0.3633775E-01 |GRAD(Rho)| 0.9525947E-16 GRAD(Rho)x 0.6781918E-16 GRAD(Rho)y -0.1715729E-16 GRAD(Rho)z 0.6465720E-16 Laplacian 0.1321493E+00 (-1/4)Del**2(Rho)) -0.3303732E-01 Diamond 0.3990960E-01 Metallicity 0.2078795E+01 Ellipticity 0.2071399E-01 Gb(Abramov) 0.3347119E-01 Vb(Abramov) -0.3390505E-01 Hb(Abramov) -0.4338645E-03 Ex_ueg -0.8889195E-02 Ec_ueg -0.1674916E-02 Delta_ex -0.9816360E-02 Delta_ec 0.3534246E-02 Delta_et -0.3419935E-01 Pxc 0.5307249E+01 Qxc -0.2777498E+01 3,-1 54 3 -1 -0.036354 -0.326372 6.501855 Rho 0.2022261E+00 |GRAD(Rho)| 0.3882690E-15 GRAD(Rho)x 0.5046961E-16 GRAD(Rho)y 0.4716279E-17 GRAD(Rho)z 0.3849460E-15 Laplacian 0.7771288E+00 (-1/4)Del**2(Rho)) -0.1942822E+00 Diamond 0.2249034E+01 Metallicity 0.6178012E+01 Ellipticity 0.6177832E-01 Gb(Abramov) 0.3295678E+00 Vb(Abramov) -0.4648533E+00 Hb(Abramov) -0.1352856E+00 Ex_ueg -0.8766669E-01 Ec_ueg -0.1186712E-01 Delta_ex -0.8990728E-01 Delta_ec 0.1817321E-01 Delta_et -0.2498488E+00 Pxc 0.7387358E+01 Qxc -0.4947242E+01 3,-1 55 3 +1 0.462781 3.634200 4.961442 Rho 0.1503313E-01 |GRAD(Rho)| 0.5926506E-15 GRAD(Rho)x -0.3680741E-15 GRAD(Rho)y -0.2853104E-15 GRAD(Rho)z -0.3665435E-15 Laplacian 0.6192839E-01 (-1/4)Del**2(Rho)) -0.1548210E-01 Diamond 0.3264693E-02 Metallicity 0.1018918E+01 Ellipticity -0.1527268E+01 Gb(Abramov) 0.1295056E-01 Vb(Abramov) -0.1041903E-01 Hb(Abramov) 0.2531535E-02 Ex_ueg -0.2740213E-02 Ec_ueg -0.6013390E-03 Delta_ex -0.3207066E-02 Delta_ec 0.7590638E-03 Delta_et -0.6040065E-02 Pxc 0.4556853E+01 Qxc -0.4225028E+01 3,+1 56 3 +1 1.408092 1.301225 5.084571 Rho 0.3582560E-01 |GRAD(Rho)| 0.4834115E-13 GRAD(Rho)x -0.3893228E-13 GRAD(Rho)y 0.2624239E-13 GRAD(Rho)z -0.1151007E-13 Laplacian 0.1337593E+00 (-1/4)Del**2(Rho)) -0.3343982E-01 Diamond 0.2185285E-01 Metallicity 0.2005757E+01 Ellipticity -0.2432382E+01 Gb(Abramov) 0.3347191E-01 Vb(Abramov) -0.3350399E-01 Hb(Abramov) -0.3208692E-04 Ex_ueg -0.8722541E-02 Ec_ueg -0.1647831E-02 Delta_ex -0.8706039E-02 Delta_ec 0.1444953E-02 Delta_et -0.1382216E-01 Pxc 0.5293346E+01 Qxc -0.6025137E+01 3,+1 57 3 -1 1.177966 4.292917 5.411433 Rho 0.3192864E+00 |GRAD(Rho)| 0.3179830E-13 GRAD(Rho)x 0.2269505E-13 GRAD(Rho)y -0.2213456E-13 GRAD(Rho)z -0.2475391E-14 Laplacian -0.1590801E+01 (-1/4)Del**2(Rho)) 0.3977002E+00 Diamond 0.5572568E+01 Metallicity -0.6460976E+01 Ellipticity 0.6907169E-02 Gb(Abramov) 0.1631218E+00 Vb(Abramov) -0.7239438E+00 Hb(Abramov) -0.5608220E+00 Ex_ueg -0.1611730E+00 Ec_ueg -0.2009254E-01 Delta_ex 0.1581764E+00 Delta_ec 0.5568257E-01 Delta_et -0.1319917E+01 Pxc 0.8021536E+01 Qxc 0.2840680E+01 3,-1 58 3 -1 1.883115 -0.374530 3.633922 Rho 0.8089527E-01 |GRAD(Rho)| 0.2315682E-13 GRAD(Rho)x -0.8128124E-14 GRAD(Rho)y 0.4591539E-14 GRAD(Rho)z 0.2119173E-13 Laplacian 0.3268499E+00 (-1/4)Del**2(Rho)) -0.8171247E-01 Diamond 0.3142803E+00 Metallicity 0.3190093E+01 Ellipticity 0.2827460E-01 Gb(Abramov) 0.9792004E-01 Vb(Abramov) -0.1141276E+00 Hb(Abramov) -0.1620758E-01 Ex_ueg -0.2583941E-01 Ec_ueg -0.4183116E-02 Delta_ex -0.3033205E-01 Delta_ec 0.9523367E-02 Delta_et -0.1131162E+00 Pxc 0.6177071E+01 Qxc -0.3185014E+01 3,-1 59 3 -1 1.192939 -1.430900 3.896377 Rho 0.7792866E-01 |GRAD(Rho)| 0.3059691E-15 GRAD(Rho)x -0.2151836E-15 GRAD(Rho)y -0.1300196E-16 GRAD(Rho)z 0.2171267E-15 Laplacian 0.2931919E+00 (-1/4)Del**2(Rho)) -0.7329797E-01 Diamond 0.2632804E+00 Metallicity 0.3341617E+01 Ellipticity 0.2178367E-01 Gb(Abramov) 0.8968760E-01 Vb(Abramov) -0.1060772E+00 Hb(Abramov) -0.1638963E-01 Ex_ueg -0.2458374E-01 Ec_ueg -0.4008752E-02 Delta_ex -0.2683324E-01 Delta_ec 0.8346506E-02 Delta_et -0.9810719E-01 Pxc 0.6132518E+01 Qxc -0.3214907E+01 3,-1 60 3 +1 -0.326683 1.256732 5.310181 Rho 0.2153307E-01 |GRAD(Rho)| 0.2785283E-16 GRAD(Rho)x -0.1062919E-16 GRAD(Rho)y -0.2401160E-16 GRAD(Rho)z 0.9286722E-17 Laplacian 0.7426540E-01 (-1/4)Del**2(Rho)) -0.1856635E-01 Diamond 0.7065440E-02 Metallicity 0.1546452E+01 Ellipticity -0.2834557E+01 Gb(Abramov) 0.1716290E-01 Vb(Abramov) -0.1575944E-01 Hb(Abramov) 0.1403454E-02 Ex_ueg -0.4424453E-02 Ec_ueg -0.9157957E-03 Delta_ex -0.4327345E-02 Delta_ec 0.1060450E-02 Delta_et -0.9087206E-02 Pxc 0.4831267E+01 Qxc -0.4080667E+01 3,+1 61 3 -1 -1.912527 2.985250 4.452528 Rho 0.2272572E+00 |GRAD(Rho)| 0.1996904E-12 GRAD(Rho)x 0.1546878E-12 GRAD(Rho)y -0.5355720E-13 GRAD(Rho)z 0.1143659E-12 Laplacian 0.8500559E+00 (-1/4)Del**2(Rho)) -0.2125140E+00 Diamond 0.2809180E+01 Metallicity 0.6860592E+01 Ellipticity 0.7856554E-02 Gb(Abramov) 0.3846713E+00 Vb(Abramov) -0.5568286E+00 Hb(Abramov) -0.1721573E+00 Ex_ueg -0.1024256E+00 Ec_ueg -0.1356269E-01 Delta_ex -0.1012200E+00 Delta_ec 0.1901749E-01 Delta_et -0.2625726E+00 Pxc 0.7552014E+01 Qxc -0.5322470E+01 3,-1 62 3 +1 0.640234 2.283222 4.894750 Rho 0.2929396E-01 |GRAD(Rho)| 0.1775653E-15 GRAD(Rho)x -0.6269698E-16 GRAD(Rho)y 0.4183056E-16 GRAD(Rho)z -0.1607754E-15 Laplacian 0.1078811E+00 (-1/4)Del**2(Rho)) -0.2697027E-01 Diamond 0.1579167E-01 Metallicity 0.1778135E+01 Ellipticity -0.3535492E+01 Gb(Abramov) 0.2597297E-01 Vb(Abramov) -0.2497568E-01 Hb(Abramov) 0.9972944E-03 Ex_ueg -0.6669436E-02 Ec_ueg -0.1307246E-02 Delta_ex -0.6846468E-02 Delta_ec 0.1554271E-02 Delta_et -0.1428508E-01 Pxc 0.5101897E+01 Qxc -0.4404939E+01 3,+1 63 3 -1 2.007686 1.388720 4.304445 Rho 0.1342623E+00 |GRAD(Rho)| 0.2132060E-14 GRAD(Rho)x 0.3784814E-15 GRAD(Rho)y 0.2081966E-14 GRAD(Rho)z 0.2604796E-15 Laplacian 0.5260930E+00 (-1/4)Del**2(Rho)) -0.1315232E+00 Diamond 0.9444658E+00 Metallicity 0.4611132E+01 Ellipticity 0.5523486E-01 Gb(Abramov) 0.1887607E+00 Vb(Abramov) -0.2459981E+00 Hb(Abramov) -0.5723742E-01 Ex_ueg -0.5077585E-01 Ec_ueg -0.7443820E-02 Delta_ex -0.5511982E-01 Delta_ec 0.1394681E-01 Delta_et -0.1830852E+00 Pxc 0.6821209E+01 Qxc -0.3952147E+01 3,-1 64 3 -1 -0.184678 2.209126 5.545559 Rho 0.4743996E-01 |GRAD(Rho)| 0.6477224E-12 GRAD(Rho)x 0.5968561E-12 GRAD(Rho)y 0.2367320E-13 GRAD(Rho)z -0.2504930E-12 Laplacian 0.1751614E+00 (-1/4)Del**2(Rho)) -0.4379035E-01 Diamond 0.7951255E-01 Metallicity 0.2445768E+01 Ellipticity 0.4876072E-01 Gb(Abramov) 0.4704374E-01 Vb(Abramov) -0.5029713E-01 Hb(Abramov) -0.3253391E-02 Ex_ueg -0.1268365E-01 Ec_ueg -0.2273861E-02 Delta_ex -0.1408277E-01 Delta_ec 0.4960456E-02 Delta_et -0.5152842E-01 Pxc 0.5578023E+01 Qxc -0.2839007E+01 3,-1 65 3 -1 -0.427476 2.733193 4.330985 Rho 0.1798096E+00 |GRAD(Rho)| 0.6529177E-14 GRAD(Rho)x -0.5188883E-14 GRAD(Rho)y -0.2169611E-16 GRAD(Rho)z 0.3962976E-14 Laplacian 0.6776044E+00 (-1/4)Del**2(Rho)) -0.1694011E+00 Diamond 0.1716710E+01 Metallicity 0.5825393E+01 Ellipticity 0.4957447E-01 Gb(Abramov) 0.2774054E+00 Vb(Abramov) -0.3854097E+00 Hb(Abramov) -0.1080043E+00 Ex_ueg -0.7495530E-01 Ec_ueg -0.1037835E-01 Delta_ex -0.7619937E-01 Delta_ec 0.1654809E-01 Delta_et -0.2256398E+00 Pxc 0.7222275E+01 Qxc -0.4604722E+01 3,-1 66 3 -1 1.158260 2.582596 4.091173 Rho 0.8261031E-01 |GRAD(Rho)| 0.4875063E-14 GRAD(Rho)x 0.4340624E-14 GRAD(Rho)y -0.9449313E-15 GRAD(Rho)z 0.2008066E-14 Laplacian 0.3235006E+00 (-1/4)Del**2(Rho)) -0.8087515E-01 Diamond 0.3151718E+00 Metallicity 0.3337812E+01 Ellipticity 0.1095317E-01 Gb(Abramov) 0.9890777E-01 Vb(Abramov) -0.1169404E+00 Hb(Abramov) -0.1803262E-01 Ex_ueg -0.2657240E-01 Ec_ueg -0.4284304E-02 Delta_ex -0.3007841E-01 Delta_ec 0.9231418E-02 Delta_et -0.1100251E+00 Pxc 0.6202267E+01 Qxc -0.3258265E+01 3,-1 67 3 -1 2.701225 -1.647202 3.539747 Rho 0.2193663E+00 |GRAD(Rho)| 0.8970822E-13 GRAD(Rho)x -0.7044804E-13 GRAD(Rho)y 0.2883501E-13 GRAD(Rho)z -0.4746767E-13 Laplacian 0.8287115E+00 (-1/4)Del**2(Rho)) -0.2071779E+00 Diamond 0.2620779E+01 Metallicity 0.6634777E+01 Ellipticity 0.1160407E-01 Gb(Abramov) 0.3672151E+00 Vb(Abramov) -0.5272523E+00 Hb(Abramov) -0.1600372E+00 Ex_ueg -0.9771134E-01 Ec_ueg -0.1302444E-01 Delta_ex -0.9775557E-01 Delta_ec 0.1868763E-01 Delta_et -0.2573853E+00 Pxc 0.7502153E+01 Qxc -0.5231032E+01 3,-1 68 3 -1 -1.977719 -1.289742 4.268363 Rho 0.1130816E+00 |GRAD(Rho)| 0.1466067E-12 GRAD(Rho)x 0.6547492E-13 GRAD(Rho)y 0.3818477E-13 GRAD(Rho)z -0.1254930E-12 Laplacian 0.4365188E+00 (-1/4)Del**2(Rho)) -0.1091297E+00 Diamond 0.6248423E+00 Metallicity 0.4174429E+01 Ellipticity 0.5674745E-01 Gb(Abramov) 0.1486788E+00 Vb(Abramov) -0.1882280E+00 Hb(Abramov) -0.3954914E-01 Ex_ueg -0.4038697E-01 Ec_ueg -0.6124088E-02 Delta_ex -0.4371655E-01 Delta_ec 0.1171723E-01 Delta_et -0.1488191E+00 Pxc 0.6594773E+01 Qxc -0.3730964E+01 3,-1 69 3 -1 -0.951668 3.528029 5.482857 Rho 0.2112741E+00 |GRAD(Rho)| 0.1411785E-14 GRAD(Rho)x -0.1159690E-15 GRAD(Rho)y -0.1358072E-14 GRAD(Rho)z -0.3678698E-15 Laplacian 0.7991195E+00 (-1/4)Del**2(Rho)) -0.1997799E+00 Diamond 0.2423548E+01 Metallicity 0.6462670E+01 Ellipticity 0.1249802E-01 Gb(Abramov) 0.3483718E+00 Vb(Abramov) -0.4969638E+00 Hb(Abramov) -0.1485919E+00 Ex_ueg -0.9293518E-01 Ec_ueg -0.1247602E-01 Delta_ex -0.9340548E-01 Delta_ec 0.1830383E-01 Delta_et -0.2518760E+00 Pxc 0.7449103E+01 Qxc -0.5103056E+01 3,-1 70 3 -1 -3.589188 0.293938 5.691621 Rho 0.2246438E+00 |GRAD(Rho)| 0.6935200E-14 GRAD(Rho)x -0.2989687E-14 GRAD(Rho)y 0.5923132E-14 GRAD(Rho)z 0.2018730E-14 Laplacian 0.8484321E+00 (-1/4)Del**2(Rho)) -0.2121080E+00 Diamond 0.2762466E+01 Metallicity 0.6742485E+01 Ellipticity 0.4366361E-02 Gb(Abramov) 0.3797612E+00 Vb(Abramov) -0.5474144E+00 Hb(Abramov) -0.1676532E+00 Ex_ueg -0.1008581E+00 Ec_ueg -0.1338404E-01 Delta_ex -0.1007087E+00 Delta_ec 0.1901766E-01 Delta_et -0.2623179E+00 Pxc 0.7535699E+01 Qxc -0.5295537E+01 3,-1 71 3 -1 -0.503110 -2.995806 2.775348 Rho 0.2903458E+00 |GRAD(Rho)| 0.4752720E-12 GRAD(Rho)x -0.2615829E-12 GRAD(Rho)y -0.3946836E-12 GRAD(Rho)z 0.4102082E-13 Laplacian -0.1350861E+01 (-1/4)Del**2(Rho)) 0.3377153E+00 Diamond 0.4462856E+01 Metallicity -0.6494241E+01 Ellipticity 0.2794724E-02 Gb(Abramov) 0.1403906E+00 Vb(Abramov) -0.6184965E+00 Hb(Abramov) -0.4781059E+00 Ex_ueg -0.1419948E+00 Ec_ueg -0.1798880E-01 Delta_ex 0.1283811E+00 Delta_ec 0.4908832E-01 Delta_et -0.1112863E+01 Pxc 0.7893513E+01 Qxc 0.2615308E+01 3,-1 72 3 -1 -1.680269 2.239676 5.783022 Rho 0.1227142E+00 |GRAD(Rho)| 0.1472027E-13 GRAD(Rho)x 0.5251780E-14 GRAD(Rho)y -0.6420029E-14 GRAD(Rho)z 0.1216094E-13 Laplacian 0.4711456E+00 (-1/4)Del**2(Rho)) -0.1177864E+00 Diamond 0.7502147E+00 Metallicity 0.4432166E+01 Ellipticity 0.5405060E-01 Gb(Abramov) 0.1655324E+00 Vb(Abramov) -0.2132784E+00 Hb(Abramov) -0.4774601E-01 Ex_ueg -0.4503790E-01 Ec_ueg -0.6720463E-02 Delta_ex -0.4819313E-01 Delta_ec 0.1255014E-01 Delta_et -0.1619361E+00 Pxc 0.6701606E+01 Qxc -0.3840046E+01 3,-1 73 3 -1 1.584690 -2.171453 2.684874 Rho 0.1968152E+00 |GRAD(Rho)| 0.7421757E-15 GRAD(Rho)x -0.3393824E-15 GRAD(Rho)y -0.5806987E-15 GRAD(Rho)z -0.3137410E-15 Laplacian 0.7342728E+00 (-1/4)Del**2(Rho)) -0.1835682E+00 Diamond 0.2058868E+01 Metallicity 0.6249620E+01 Ellipticity 0.2175784E-01 Gb(Abramov) 0.3135841E+00 Vb(Abramov) -0.4435999E+00 Hb(Abramov) -0.1300159E+00 Ex_ueg -0.8455320E-01 Ec_ueg -0.1150517E-01 Delta_ex -0.8437730E-01 Delta_ec 0.1732357E-01 Delta_et -0.2377206E+00 Pxc 0.7349145E+01 Qxc -0.4870665E+01 3,-1 74 3 -1 -1.221877 1.599563 4.762390 Rho 0.7348423E-01 |GRAD(Rho)| 0.6569848E-15 GRAD(Rho)x -0.5688365E-15 GRAD(Rho)y -0.4103028E-16 GRAD(Rho)z -0.3261450E-15 Laplacian 0.2975694E+00 (-1/4)Del**2(Rho)) -0.7439234E-01 Diamond 0.2495032E+00 Metallicity 0.2985487E+01 Ellipticity 0.8885632E-02 Gb(Abramov) 0.8661112E-01 Vb(Abramov) -0.9882990E-01 Hb(Abramov) -0.1221878E-01 Ex_ueg -0.2273233E-01 Ec_ueg -0.3749159E-02 Delta_ex -0.2689182E-01 Delta_ec 0.8604676E-02 Delta_et -0.9983466E-01 Pxc 0.6063313E+01 Qxc -0.3125257E+01 3,-1 75 3 -1 0.375212 4.256511 5.601669 Rho 0.3806315E-01 |GRAD(Rho)| 0.1046239E-15 GRAD(Rho)x -0.1018283E-15 GRAD(Rho)y -0.2092724E-16 GRAD(Rho)z 0.1179865E-16 Laplacian 0.1121874E+00 (-1/4)Del**2(Rho)) -0.2804686E-01 Diamond 0.5646985E-01 Metallicity 0.2645514E+01 Ellipticity 0.4440687E-01 Gb(Abramov) 0.3106430E-01 Vb(Abramov) -0.3408175E-01 Hb(Abramov) -0.3017442E-02 Ex_ueg -0.9456375E-02 Ec_ueg -0.1766540E-02 Delta_ex -0.9695176E-02 Delta_ec 0.5255509E-02 Delta_et -0.5169131E-01 Pxc 0.5353049E+01 Qxc -0.1844764E+01 3,-1 76 3 -1 0.222800 -2.967493 2.615571 Rho 0.5809455E-01 |GRAD(Rho)| 0.9454756E-16 GRAD(Rho)x 0.8622700E-16 GRAD(Rho)y 0.8704940E-17 GRAD(Rho)z -0.3779378E-16 Laplacian 0.1315705E+00 (-1/4)Del**2(Rho)) -0.3289263E-01 Diamond 0.1352733E+00 Metallicity 0.4564013E+01 Ellipticity 0.6725615E-02 Gb(Abramov) 0.4694882E-01 Vb(Abramov) -0.6100501E-01 Hb(Abramov) -0.1405619E-01 Ex_ueg -0.1661750E-01 Ec_ueg -0.2866967E-02 Delta_ex -0.1313640E-01 Delta_ec 0.7285224E-02 Delta_et -0.8128055E-01 Pxc 0.5796194E+01 Qxc -0.1803157E+01 3,-1 77 3 -1 2.348064 -0.903102 2.280374 Rho 0.2188539E+00 |GRAD(Rho)| 0.5422966E-15 GRAD(Rho)x -0.2997819E-16 GRAD(Rho)y -0.3697129E-16 GRAD(Rho)z 0.5402037E-15 Laplacian 0.8270552E+00 (-1/4)Del**2(Rho)) -0.2067638E+00 Diamond 0.2608871E+01 Metallicity 0.6622201E+01 Ellipticity 0.1189292E-01 Gb(Abramov) 0.3660478E+00 Vb(Abramov) -0.5253317E+00 Hb(Abramov) -0.1592840E+00 Ex_ueg -0.9740711E-01 Ec_ueg -0.1298960E-01 Delta_ex -0.9750527E-01 Delta_ec 0.1867000E-01 Delta_et -0.2571379E+00 Pxc 0.7498852E+01 Qxc -0.5222564E+01 3,-1 78 3 -1 -2.430383 0.988477 6.312386 Rho 0.1436658E+00 |GRAD(Rho)| 0.4017037E-16 GRAD(Rho)x 0.3871279E-16 GRAD(Rho)y -0.8565197E-17 GRAD(Rho)z -0.6451003E-17 Laplacian 0.5294061E+00 (-1/4)Del**2(Rho)) -0.1323515E+00 Diamond 0.1032969E+01 Metallicity 0.5129557E+01 Ellipticity 0.4390775E-01 Gb(Abramov) 0.2013851E+00 Vb(Abramov) -0.2704187E+00 Hb(Abramov) -0.6903361E-01 Ex_ueg -0.5557203E-01 Ec_ueg -0.8039274E-02 Delta_ex -0.5640613E-01 Delta_ec 0.1384566E-01 Delta_et -0.1837649E+00 Pxc 0.6912567E+01 Qxc -0.4073920E+01 3,-1 79 3 -1 -1.360172 -0.174697 3.997983 Rho 0.1265278E+00 |GRAD(Rho)| 0.2305775E-12 GRAD(Rho)x 0.4970153E-13 GRAD(Rho)y -0.1452393E-12 GRAD(Rho)z -0.1720502E-12 Laplacian 0.4919118E+00 (-1/4)Del**2(Rho)) -0.1229779E+00 Diamond 0.8146846E+00 Metallicity 0.4467203E+01 Ellipticity 0.3501577E-01 Gb(Abramov) 0.1735465E+00 Vb(Abramov) -0.2241151E+00 Hb(Abramov) -0.5056860E-01 Ex_ueg -0.4691368E-01 Ec_ueg -0.6958352E-02 Delta_ex -0.5071341E-01 Delta_ec 0.1305482E-01 Delta_et -0.1694020E+00 Pxc 0.6742068E+01 Qxc -0.3884651E+01 3,-1 80 3 -1 2.579741 2.622045 3.587602 Rho 0.2276015E+00 |GRAD(Rho)| 0.6483398E-11 GRAD(Rho)x 0.1349948E-11 GRAD(Rho)y -0.1335850E-11 GRAD(Rho)z -0.6199000E-11 Laplacian 0.8631804E+00 (-1/4)Del**2(Rho)) -0.2157951E+00 Diamond 0.2855343E+01 Metallicity 0.6773347E+01 Ellipticity 0.2235471E-01 Gb(Abramov) 0.3874726E+00 Vb(Abramov) -0.5591501E+00 Hb(Abramov) -0.1716775E+00 Ex_ueg -0.1026325E+00 Ec_ueg -0.1358625E-01 Delta_ex -0.1028095E+00 Delta_ec 0.1927806E-01 Delta_et -0.2660874E+00 Pxc 0.7554149E+01 Qxc -0.5332977E+01 3,-1 81 3 -1 -0.703790 -0.744228 2.817300 Rho 0.2004773E+00 |GRAD(Rho)| 0.4815209E-11 GRAD(Rho)x 0.4584433E-11 GRAD(Rho)y 0.3980531E-12 GRAD(Rho)z -0.1418015E-11 Laplacian 0.7840660E+00 (-1/4)Del**2(Rho)) -0.1960165E+00 Diamond 0.2243716E+01 Metallicity 0.6035354E+01 Ellipticity 0.6956343E-01 Gb(Abramov) 0.3278491E+00 Vb(Abramov) -0.4596818E+00 Hb(Abramov) -0.1318326E+00 Ex_ueg -0.8665736E-01 Ec_ueg -0.1174997E-01 Delta_ex -0.9049644E-01 Delta_ec 0.1835702E-01 Delta_et -0.2521232E+00 Pxc 0.7375116E+01 Qxc -0.4929800E+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 32 33 34 35 36 37 38 39 40 59 58 67 43 77 73 51 63 66 49 80 50 69 75 44 48 47 54 53 46 41 81 32 38 79 68 64 65 61 72 74 37 78 52 36 31 70 71 57 76 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 15 19 25 8 10 12 13 20 25 9 10 11 19 26 28 6 29 8 9 10 17 22 27 8 13 14 15 22 23 9 11 16 18 22 17 18 21 22 23 24 30 29 30 2.201144 2.163352 1.777444 2.284918 1.778497 1.821613 2.295270 1.965792 2.168667 1.986527 1.762707 1.773392 1.792804 1.787197 1.918706 1.899485 2.156557 1.809318 2.535738 1.756611 2.425005 1.813164 1.753206 1.940469 1.993889 2.045477 2.409580 1.856997 1.763620 2.008824 2.205740 2.322120 1.947791 1.776743 2.226652 1.934745 1.768184 1.026749 0.997191 1.610742 2.201628 2.163594 1.777449 2.285463 1.778535 1.821746 2.295503 1.965939 2.169188 1.987683 1.762715 1.773429 1.792836 1.791921 1.919024 1.899752 2.156690 1.809534 2.535887 1.756624 2.425275 1.813435 1.753210 1.940878 1.994092 2.045718 2.410170 1.857338 1.763629 2.009367 2.206073 2.322539 1.948157 1.776773 2.226788 1.935020 1.768188 1.026819 0.997266 1.614172 25 25 23 27 23 22 27 23 25 23 20 24 23 26 23 23 25 24 29 22 27 23 20 23 23 24 27 22 21 24 27 27 23 23 27 23 21 16 16 22 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 W W O W W W W O O O O O O O O O O O O O O O O O O O O O H H 2.2557 2.3658 -0.9146 2.4315 2.4488 2.3540 2.2653 -1.0677 -1.0526 -1.1124 -0.9867 -0.8944 -0.9194 -0.8419 -0.8541 -0.8699 -0.9364 -1.0194 -0.8614 -0.9071 -0.8933 -1.1654 -1.0106 -0.8558 -0.9450 -0.8658 -0.8589 -0.8706 0.2870 0.2957 2.1554 2.1415 1.9491 2.1115 2.1257 2.1364 2.1493 1.9370 1.9396 1.9258 1.9417 1.9459 1.9507 1.9546 1.8782 1.9505 1.9475 1.9368 1.8689 1.9465 1.9468 1.9260 1.9382 1.9470 1.9412 1.9514 1.9519 1.9477 0.5576 0.5320 6.1236 6.1078 4.9346 6.0825 6.0964 6.1143 6.1237 5.0986 5.0814 5.1548 5.0140 4.9191 4.9352 4.8545 4.9452 4.8880 4.9568 5.0524 4.9630 4.9315 4.9170 5.2062 5.0424 4.8782 4.9746 4.8832 4.8747 4.8930 0.1554 0.1723 3.4368 3.3561 0.0309 3.3456 3.2998 3.3666 3.4331 0.0322 0.0316 0.0317 0.0310 0.0295 0.0335 0.0328 0.0306 0.0314 0.0321 0.0302 0.0296 0.0291 0.0295 0.0333 0.0300 0.0306 0.0292 0.0313 0.0322 0.0298 0.0000 0.0000 14.0285 14.0287 0.0000 14.0289 14.0293 14.0287 14.0286 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 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 27 28 29 30 W W O W W W W O O O O O O O O O O O O O O O O O O O O O H H 2.435521 2.473038 -0.889611 2.420855 2.470562 2.446137 2.430164 -1.039996 -1.038918 -1.034824 -0.989727 -0.964968 -0.938626 -0.894793 -0.687691 -0.926410 -0.976922 -1.018130 -0.693462 -0.965606 -0.959379 -1.075974 -1.018312 -0.933627 -0.901730 -0.918148 -0.915668 -0.935043 0.017097 0.024191 1.914224 1.953712 -0.825087 1.874979 1.934763 1.909742 1.923745 -0.789197 -0.813448 -0.647054 -0.831760 -0.887498 -0.788567 -0.783984 -0.839383 -0.833405 -0.839563 -0.863153 -0.873353 -0.881777 -0.877379 -0.627014 -0.861336 -0.842956 -0.864211 -0.818043 -0.825374 -0.847492 0.277235 0.272634 2.018852 2.046907 -0.848234 1.931247 2.071495 2.007778 1.978873 -0.905398 -0.917657 -0.751244 -0.886656 -0.883975 -0.843994 -0.791853 -0.925109 -0.834480 -0.848442 -0.896978 -0.871464 -0.882185 -0.857719 -0.739817 -0.900211 -0.845553 -0.961870 -0.827578 -0.786853 -0.849896 0.335442 0.466572 -2.21688039 -13.49699999 -131.26217285 131.97288202 168.50857971 -7.73922852 31.40047359 221.60971201 -96.58765629 -390.11829172 -200.2136 235.3588 -10.6408 -239.3916 -51.0592 -265.9463 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 Oct12-2020 07:34:55 Nodes: 1 Procs: 1 0 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct12-2020 07:34:56 Nodes: 1 Procs: 1 Oct12-2020 07:34:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct12-2020 07:34:59 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6 -9.68995765 -9.72041849 -9.73406130 -9.74505105 -9.74858220 -9.75359243 -9.75537476 -9.75693367 -9.75894356 -9.76061701 -9.76182299 -9.76378291 -9.76567086 -9.76536714 -9.76906842 -9.76807990 -9.77051891 -9.77148513 -9.77199018 -9.77236776 -9.77277352 -9.77310927 -9.77327382 -9.77324441 -9.77326012 -9.77328598 -9.77329699 -9.77334841 GEOMETRY CONVERGED