ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 18:58:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 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 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 18:59:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 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 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 0 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 18:59:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 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 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 0 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar14-2024 18:59:01 Nodes: 1 Procs: 1 Mar14-2024 18:59:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 18:59:02 Hydrogen (TZP) 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) 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 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 0 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar14-2024 18:59:01 Nodes: 1 Procs: 1 Mar14-2024 18:59:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar14-2024 18:59:02 Nodes: 1 Procs: 1 Mar14-2024 18:59:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 18:59:04 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2178.6268999999993 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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.W ADF 2019 Mar14-2024 18:59:02 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar14-2024 18:59:01 1 1 Oxygen TZP 1s t21.Si ADF 2019 Mar14-2024 18:59:00 1 1 Silicon TZP 1s t21.H ADF 2019 Mar14-2024 18:58:59 1 1 Hydrogen TZP 1 1 -13.29833344 0.00092409 0.00100000 T 0.00032368 0.00066667 T 0.00092409 0.00032368 0.00178465 0.01000000 T 0.00057785 0.00666667 T Cartesian 2178.6268999999993 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2 2 CONVERGED -13.29834890 0.00078838 0.00100000 T 0.00024756 0.00066667 T 0.00078838 0.00024756 0.00471164 0.01000000 T 0.00136422 0.00666667 T NOSYM -3 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H 183.95093200 15.99491400 183.95093200 183.95093200 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 27.97692600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 56727.4938 57321.2103 79233.0022 1 NOSYM 298.15 48.905 40.773 188.408 278.086 0.889 0.889 101.901 103.678 2.981 2.981 167.913 173.874 18584.43 1067.74 20143.48 3.143694 -88.519 -18.933 29.914 37.350 53.015 65.157 67.680 71.403 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3,-3 21 3 -3 0.240085 3.505733 3.996929 Rho 0.3193825E+03 3,-3 22 3 -3 1.262902 1.082531 3.086210 Rho 0.3189591E+03 3,-3 23 3 -3 -1.196311 0.967864 -3.432696 Rho 0.3193795E+03 3,-3 24 3 -3 -1.147351 -1.278906 2.784800 Rho 0.3187969E+03 3,-3 25 3 -3 -1.366182 2.587230 -1.199719 Rho 0.3187840E+03 3,-3 26 3 -3 -0.152145 3.440356 -3.651709 Rho 0.3193422E+03 3,-3 27 3 -3 1.112617 3.093443 1.316595 Rho 0.3188451E+03 3,-3 28 3 -3 0.962986 -3.352860 -1.149896 Rho 0.3193788E+03 3,-3 29 3 -3 3.474381 -1.487110 1.428072 Rho 0.3191355E+03 3,-3 30 3 -3 4.037918 -0.034082 -3.461087 Rho 0.3193829E+03 3,-3 31 3 -3 3.596245 1.747944 -1.379985 Rho 0.3190494E+03 3,-3 32 3 -3 -3.391717 1.511845 1.342605 Rho 0.3189913E+03 3,-3 33 3 -3 1.781179 -1.400069 3.606930 Rho 0.3190902E+03 3,-3 34 3 -3 1.535536 1.160999 -3.398035 Rho 0.3189798E+03 3,-3 35 3 -3 -1.532716 1.408533 3.399351 Rho 0.3189900E+03 3,-3 36 3 -3 -3.702567 -0.234735 3.572474 Rho 0.3194496E+03 3,-3 37 3 -3 -1.425512 3.569220 1.695847 Rho 0.3191077E+03 3,-3 38 3 -3 1.224698 -3.401449 1.571731 Rho 0.3189833E+03 3,-3 39 3 -3 1.449138 3.486050 -1.456365 Rho 0.3191912E+03 3,-3 40 3 -3 0.006699 -3.480736 4.055601 Rho 0.3193938E+03 3,-3 41 3 -3 -0.024392 -0.033435 -0.050058 Rho 0.1943448E+04 3,-3 42 3 -3 -4.004612 -1.605939 1.221428 Rho 0.4575958E+00 3,-3 43 3 -1 -3.817371 -1.499636 1.175683 Rho 0.3332558E+00 |GRAD(Rho)| 0.2079113E-11 GRAD(Rho)x 0.1087115E-11 GRAD(Rho)y 0.1772238E-11 GRAD(Rho)z 0.8120366E-14 Laplacian -0.1754140E+01 (-1/4)Del**2(Rho)) 0.4385350E+00 Diamond 0.6302589E+01 Metallicity -0.6292817E+01 Ellipticity 0.2925609E-02 Gb(Abramov) 0.1675801E+00 Vb(Abramov) -0.7736952E+00 Hb(Abramov) -0.6061151E+00 Ex_ueg -0.1706431E+00 Ec_ueg -0.2112474E-01 Delta_ex 0.1779446E+00 Delta_ec 0.6038314E-01 Delta_et -0.1460491E+01 Pxc 0.8077877E+01 Qxc 0.2946925E+01 3,-1 44 3 -1 -2.882296 -0.591609 1.652879 Rho 0.1546061E+00 |GRAD(Rho)| 0.1019802E-15 GRAD(Rho)x -0.6743738E-16 GRAD(Rho)y -0.6518766E-16 GRAD(Rho)z 0.4003417E-16 Laplacian 0.6050502E+00 (-1/4)Del**2(Rho)) -0.1512625E+00 Diamond 0.1299402E+01 Metallicity 0.5072239E+01 Ellipticity 0.1322484E+00 Gb(Abramov) 0.2287150E+00 Vb(Abramov) -0.3061674E+00 Hb(Abramov) -0.7745244E-01 Ex_ueg -0.6128498E-01 Ec_ueg -0.8739023E-02 Delta_ex -0.6572957E-01 Delta_ec 0.1571283E-01 Delta_et -0.2111829E+00 Pxc 0.7012796E+01 Qxc -0.4183179E+01 3,-1 45 3 +1 -1.802318 -0.566019 0.490190 Rho 0.6692159E-02 |GRAD(Rho)| 0.8657321E-15 GRAD(Rho)x 0.5204534E-15 GRAD(Rho)y 0.6639945E-15 GRAD(Rho)z 0.1942467E-15 Laplacian 0.2586039E-01 (-1/4)Del**2(Rho)) -0.6465098E-02 Diamond 0.5945891E-03 Metallicity 0.6332693E+00 Ellipticity -0.1585391E+01 Gb(Abramov) 0.4992423E-02 Vb(Abramov) -0.3519749E-02 Hb(Abramov) 0.1472675E-02 Ex_ueg -0.9314081E-03 Ec_ueg -0.2204447E-03 Delta_ex -0.1174139E-02 Delta_ec 0.4792354E-03 Delta_et -0.2969575E-02 Pxc 0.4225133E+01 Qxc -0.2450026E+01 3,+1 46 3 -1 -3.157395 -0.106789 3.018639 Rho 0.2558945E+00 |GRAD(Rho)| 0.1343312E-14 GRAD(Rho)x -0.9735051E-15 GRAD(Rho)y -0.6285662E-15 GRAD(Rho)z 0.6794695E-15 Laplacian 0.9676683E+00 (-1/4)Del**2(Rho)) -0.2419171E+00 Diamond 0.3674636E+01 Metallicity 0.7344938E+01 Ellipticity 0.3571115E-02 Gb(Abramov) 0.4574223E+00 Vb(Abramov) -0.6729276E+00 Hb(Abramov) -0.2155053E+00 Ex_ueg -0.1199866E+00 Ec_ueg -0.1554476E-01 Delta_ex -0.1187863E+00 Delta_ec 0.2077197E-01 Delta_et -0.2872560E+00 Pxc 0.7718781E+01 Qxc -0.5718586E+01 3,-1 47 3 +1 -0.056103 0.032958 2.809748 Rho 0.4856040E-02 |GRAD(Rho)| 0.1315135E-16 GRAD(Rho)x 0.6238677E-17 GRAD(Rho)y 0.1157738E-16 GRAD(Rho)z 0.3569345E-19 Laplacian 0.1978484E-01 (-1/4)Del**2(Rho)) -0.4946210E-02 Diamond 0.3936336E-03 Metallicity 0.4850105E+00 Ellipticity -0.1943942E+01 Gb(Abramov) 0.3697301E-02 Vb(Abramov) -0.2448391E-02 Hb(Abramov) 0.1248909E-02 Ex_ueg -0.6073347E-03 Ec_ueg -0.1407229E-03 Delta_ex -0.9299098E-03 Delta_ec 0.5368521E-03 Delta_et -0.2925024E-02 Pxc 0.4315820E+01 Qxc -0.1732153E+01 3,+1 48 3 -1 -1.665092 0.508637 1.653578 Rho 0.6033358E-01 |GRAD(Rho)| 0.2890961E-14 GRAD(Rho)x 0.2487899E-14 GRAD(Rho)y 0.4914286E-15 GRAD(Rho)z -0.1387987E-14 Laplacian 0.2223562E+00 (-1/4)Del**2(Rho)) -0.5558904E-01 Diamond 0.1400835E+00 Metallicity 0.2876266E+01 Ellipticity 0.1764166E-01 Gb(Abramov) 0.6370751E-01 Vb(Abramov) -0.7182598E-01 Hb(Abramov) -0.8118466E-02 Ex_ueg -0.1747688E-01 Ec_ueg -0.2993570E-02 Delta_ex -0.1901316E-01 Delta_ec 0.6290361E-02 Delta_et -0.6946171E-01 Pxc 0.5838139E+01 Qxc -0.3022586E+01 3,-1 49 3 -1 -1.979101 0.767797 2.894170 Rho 0.1317656E+00 |GRAD(Rho)| 0.1733163E-13 GRAD(Rho)x -0.4596265E-14 GRAD(Rho)y 0.1656124E-13 GRAD(Rho)z 0.2232704E-14 Laplacian 0.5252712E+00 (-1/4)Del**2(Rho)) -0.1313178E+00 Diamond 0.9157463E+00 Metallicity 0.4476096E+01 Ellipticity 0.5207043E-01 Gb(Abramov) 0.1855104E+00 Vb(Abramov) -0.2397030E+00 Hb(Abramov) -0.5419259E-01 Ex_ueg -0.4952079E-01 Ec_ueg -0.7286677E-02 Delta_ex -0.5471177E-01 Delta_ec 0.1385611E-01 Delta_et -0.1810953E+00 Pxc 0.6796074E+01 Qxc -0.3948565E+01 3,-1 50 3 -1 -2.029731 -0.982821 0.080180 Rho 0.7949831E-02 |GRAD(Rho)| 0.5175503E-17 GRAD(Rho)x 0.5011047E-17 GRAD(Rho)y 0.4006466E-18 GRAD(Rho)z -0.1230739E-17 Laplacian 0.3099749E-01 (-1/4)Del**2(Rho)) -0.7749371E-02 Diamond 0.1725592E-02 Metallicity 0.7039631E+00 Ellipticity 0.2570885E+00 Gb(Abramov) 0.6075460E-02 Vb(Abramov) -0.4401548E-02 Hb(Abramov) 0.1673912E-02 Ex_ueg -0.1171824E-02 Ec_ueg -0.2759843E-03 Delta_ex -0.1878796E-02 Delta_ec 0.1311952E-02 Delta_et -0.8059413E-02 Pxc 0.4245979E+01 Qxc -0.1432061E+01 3,-1 51 3 +1 -2.117714 1.236917 1.208472 Rho 0.3086713E-01 |GRAD(Rho)| 0.8872420E-14 GRAD(Rho)x -0.6849897E-14 GRAD(Rho)y -0.3536392E-15 GRAD(Rho)z 0.5627938E-14 Laplacian 0.1188244E+00 (-1/4)Del**2(Rho)) -0.2970609E-01 Diamond 0.1949569E-01 Metallicity 0.1761441E+01 Ellipticity -0.4128240E+01 Gb(Abramov) 0.2852499E-01 Vb(Abramov) -0.2734388E-01 Hb(Abramov) 0.1181109E-02 Ex_ueg -0.7151220E-02 Ec_ueg -0.1388421E-02 Delta_ex -0.7716049E-02 Delta_ec 0.1828557E-02 Delta_et -0.1699124E-01 Pxc 0.5150613E+01 Qxc -0.4219748E+01 3,+1 52 3 -1 -0.819132 0.296563 -2.041057 Rho 0.9197611E-02 |GRAD(Rho)| 0.1318719E-14 GRAD(Rho)x 0.6536475E-15 GRAD(Rho)y 0.1141730E-14 GRAD(Rho)z -0.9065186E-16 Laplacian 0.3047691E-01 (-1/4)Del**2(Rho)) -0.7619227E-02 Diamond 0.1437047E-02 Metallicity 0.9129227E+00 Ellipticity 0.4918358E+01 Gb(Abramov) 0.6238779E-02 Vb(Abramov) -0.4858331E-02 Hb(Abramov) 0.1380448E-02 Ex_ueg -0.1423263E-02 Ec_ueg -0.3317975E-03 Delta_ex -0.1640045E-02 Delta_ec 0.8284112E-03 Delta_et -0.5442998E-02 Pxc 0.4289552E+01 Qxc -0.1979748E+01 3,-1 53 3 +1 -0.730645 0.383842 -1.968722 Rho 0.9184942E-02 |GRAD(Rho)| 0.5435834E-15 GRAD(Rho)x 0.3173836E-15 GRAD(Rho)y 0.4403179E-15 GRAD(Rho)z -0.2950692E-16 Laplacian 0.2916296E-01 (-1/4)Del**2(Rho)) -0.7290741E-02 Diamond 0.1166463E-02 Metallicity 0.9518654E+00 Ellipticity -0.6301088E+01 Gb(Abramov) 0.6017128E-02 Vb(Abramov) -0.4743515E-02 Hb(Abramov) 0.1273613E-02 Ex_ueg -0.1420650E-02 Ec_ueg -0.3312274E-03 Delta_ex -0.1483812E-02 Delta_ec 0.6408449E-03 Delta_et -0.4271439E-02 Pxc 0.4289046E+01 Qxc -0.2315399E+01 3,+1 54 3 +1 0.534884 1.757615 0.551537 Rho 0.8050498E-02 |GRAD(Rho)| 0.8181800E-17 GRAD(Rho)x -0.3155726E-17 GRAD(Rho)y -0.3849647E-17 GRAD(Rho)z -0.6493340E-17 Laplacian 0.3241284E-01 (-1/4)Del**2(Rho)) -0.8103210E-02 Diamond 0.7524571E-03 Metallicity 0.6874915E+00 Ellipticity -0.1335350E+01 Gb(Abramov) 0.6330621E-02 Vb(Abramov) -0.4558033E-02 Hb(Abramov) 0.1772589E-02 Ex_ueg -0.1191650E-02 Ec_ueg -0.2804613E-03 Delta_ex -0.1436425E-02 Delta_ec 0.4206639E-03 Delta_et -0.2856063E-02 Pxc 0.4248892E+01 Qxc -0.3414663E+01 3,+1 55 3 +3 0.038911 -0.009442 2.423807 Rho 0.4665932E-02 |GRAD(Rho)| 0.7848532E-17 GRAD(Rho)x 0.4839675E-17 GRAD(Rho)y 0.5680614E-17 GRAD(Rho)z -0.2430558E-17 Laplacian 0.1916449E-01 (-1/4)Del**2(Rho)) -0.4791121E-02 Diamond 0.1981851E-03 Metallicity 0.4684681E+00 Ellipticity -0.3325881E+00 Gb(Abramov) 0.3568162E-02 Vb(Abramov) -0.2345203E-02 Hb(Abramov) 0.1222959E-02 Ex_ueg -0.5758415E-03 Ec_ueg -0.1325649E-03 Delta_ex -0.7273941E-03 Delta_ec 0.2233896E-03 Delta_et -0.1342990E-02 Pxc 0.4343844E+01 Qxc -0.3256167E+01 3,+3 56 3 +1 -0.477301 -0.532955 1.590488 Rho 0.9815263E-02 |GRAD(Rho)| 0.2050276E-15 GRAD(Rho)x 0.7233625E-16 GRAD(Rho)y -0.1574407E-15 GRAD(Rho)z 0.1096183E-15 Laplacian 0.4020193E-01 (-1/4)Del**2(Rho)) -0.1005048E-01 Diamond 0.1212151E-02 Metallicity 0.7712636E+00 Ellipticity -0.1378720E+01 Gb(Abramov) 0.7992250E-02 Vb(Abramov) -0.5934018E-02 Hb(Abramov) 0.2058232E-02 Ex_ueg -0.1552105E-02 Ec_ueg -0.3596772E-03 Delta_ex -0.1870634E-02 Delta_ec 0.5142554E-03 Delta_et -0.3675814E-02 Pxc 0.4315271E+01 Qxc -0.3637558E+01 3,+1 57 3 +1 -0.574210 1.468348 -0.531245 Rho 0.1115425E-01 |GRAD(Rho)| 0.2925425E-17 GRAD(Rho)x -0.2050147E-17 GRAD(Rho)y 0.1864306E-17 GRAD(Rho)z -0.9377483E-18 Laplacian 0.4520369E-01 (-1/4)Del**2(Rho)) -0.1130092E-01 Diamond 0.1550394E-02 Metallicity 0.8488680E+00 Ellipticity -0.1378405E+01 Gb(Abramov) 0.9132780E-02 Vb(Abramov) -0.6964638E-02 Hb(Abramov) 0.2168142E-02 Ex_ueg -0.1840655E-02 Ec_ueg -0.4206685E-03 Delta_ex -0.2151537E-02 Delta_ec 0.5365398E-03 Delta_et -0.3991653E-02 Pxc 0.4375548E+01 Qxc -0.4010023E+01 3,+1 58 3 +1 -1.138047 1.224031 2.201798 Rho 0.3310965E-01 |GRAD(Rho)| 0.1576870E-15 GRAD(Rho)x 0.1384576E-15 GRAD(Rho)y 0.1212374E-16 GRAD(Rho)z 0.7448289E-16 Laplacian 0.1354145E+00 (-1/4)Del**2(Rho)) -0.3385361E-01 Diamond 0.2657456E-01 Metallicity 0.1737290E+01 Ellipticity -0.7496031E+01 Gb(Abramov) 0.3237134E-01 Vb(Abramov) -0.3088906E-01 Hb(Abramov) 0.1482279E-02 Ex_ueg -0.7852196E-02 Ec_ueg -0.1505094E-02 Delta_ex -0.9120973E-02 Delta_ec 0.2363270E-02 Delta_et -0.2230649E-01 Pxc 0.5217081E+01 Qxc -0.3859471E+01 3,+1 59 3 -1 -0.697417 1.460211 -3.059135 Rho 0.2470573E+00 |GRAD(Rho)| 0.5274136E-14 GRAD(Rho)x 0.3745051E-14 GRAD(Rho)y 0.2899319E-14 GRAD(Rho)z 0.2320572E-14 Laplacian 0.9164245E+00 (-1/4)Del**2(Rho)) -0.2291061E+00 Diamond 0.3345526E+01 Metallicity 0.7314411E+01 Ellipticity 0.2289887E-01 Gb(Abramov) 0.4320335E+00 Vb(Abramov) -0.6349608E+00 Hb(Abramov) -0.2029273E+00 Ex_ueg -0.1144938E+00 Ec_ueg -0.1492833E-01 Delta_ex -0.1115107E+00 Delta_ec 0.1997254E-01 Delta_et -0.2764486E+00 Pxc 0.7669567E+01 Qxc -0.5583201E+01 3,-1 60 3 +3 1.127757 1.109187 1.107086 Rho 0.4417316E-02 |GRAD(Rho)| 0.7767299E-17 GRAD(Rho)x -0.4590915E-17 GRAD(Rho)y -0.6069063E-17 GRAD(Rho)z 0.1555928E-17 Laplacian 0.1751193E-01 (-1/4)Del**2(Rho)) -0.4377982E-02 Diamond 0.1071203E-03 Metallicity 0.4679613E+00 Ellipticity -0.1944665E+00 Gb(Abramov) 0.3260109E-02 Vb(Abramov) -0.2142236E-02 Hb(Abramov) 0.1117873E-02 Ex_ueg -0.5352989E-03 Ec_ueg -0.1219244E-03 Delta_ex -0.5889205E-03 Delta_ec 0.8476478E-04 Delta_et -0.6344044E-03 Pxc 0.4390418E+01 Qxc -0.6947702E+01 3,+3 61 3 -1 0.220160 -1.996005 -0.904139 Rho 0.8214710E-02 |GRAD(Rho)| 0.3002566E-15 GRAD(Rho)x 0.2014791E-15 GRAD(Rho)y 0.9666749E-16 GRAD(Rho)z 0.2005382E-15 Laplacian 0.2868774E-01 (-1/4)Del**2(Rho)) -0.7171934E-02 Diamond 0.1334785E-02 Metallicity 0.8033484E+00 Ellipticity 0.1747469E+01 Gb(Abramov) 0.5741550E-02 Vb(Abramov) -0.4311166E-02 Hb(Abramov) 0.1430384E-02 Ex_ueg -0.1224169E-02 Ec_ueg -0.2877743E-03 Delta_ex -0.1589352E-02 Delta_ec 0.9283658E-03 Delta_et -0.5838782E-02 Pxc 0.4253921E+01 Qxc -0.1711989E+01 3,-1 62 3 -1 0.197294 -2.947700 3.500789 Rho 0.2497782E+00 |GRAD(Rho)| 0.1265278E-12 GRAD(Rho)x 0.3077958E-13 GRAD(Rho)y 0.8449513E-13 GRAD(Rho)z -0.8900823E-13 Laplacian 0.9300344E+00 (-1/4)Del**2(Rho)) -0.2325086E+00 Diamond 0.3415101E+01 Metallicity 0.7340152E+01 Ellipticity 0.2527049E-02 Gb(Abramov) 0.4394471E+00 Vb(Abramov) -0.6463857E+00 Hb(Abramov) -0.2069385E+00 Ex_ueg -0.1161781E+00 Ec_ueg -0.1511767E-01 Delta_ex -0.1133654E+00 Delta_ec 0.1997524E-01 Delta_et -0.2754943E+00 Pxc 0.7684924E+01 Qxc -0.5675297E+01 3,-1 63 3 +1 0.396054 -1.863455 -0.715619 Rho 0.8107116E-02 |GRAD(Rho)| 0.1186616E-16 GRAD(Rho)x 0.6211640E-17 GRAD(Rho)y -0.1004577E-16 GRAD(Rho)z 0.1141785E-17 Laplacian 0.2689565E-01 (-1/4)Del**2(Rho)) -0.6723913E-02 Diamond 0.8842457E-03 Metallicity 0.8382529E+00 Ellipticity -0.3022809E+01 Gb(Abramov) 0.5421999E-02 Vb(Abramov) -0.4120084E-02 Hb(Abramov) 0.1301914E-02 Ex_ueg -0.1202837E-02 Ec_ueg -0.2829814E-03 Delta_ex -0.1317813E-02 Delta_ec 0.5700175E-03 Delta_et -0.3678913E-02 Pxc 0.4250589E+01 Qxc -0.2311882E+01 3,+1 64 3 +1 1.117345 -2.142390 1.289036 Rho 0.3159223E-01 |GRAD(Rho)| 0.1620452E-15 GRAD(Rho)x -0.6658752E-17 GRAD(Rho)y -0.1258412E-15 GRAD(Rho)z -0.1018740E-15 Laplacian 0.1246671E+00 (-1/4)Del**2(Rho)) -0.3116677E-01 Diamond 0.2214858E-01 Metallicity 0.1745133E+01 Ellipticity -0.5508378E+01 Gb(Abramov) 0.2984288E-01 Vb(Abramov) -0.2851898E-01 Hb(Abramov) 0.1323896E-02 Ex_ueg -0.7376078E-02 Ec_ueg -0.1426025E-02 Delta_ex -0.8228881E-02 Delta_ec 0.2064283E-02 Delta_et -0.1927492E-01 Pxc 0.5172474E+01 Qxc -0.3986315E+01 3,+1 65 3 -1 -0.412630 -1.758529 2.805494 Rho 0.1589613E+00 |GRAD(Rho)| 0.2020462E-14 GRAD(Rho)x -0.1362137E-14 GRAD(Rho)y -0.1107404E-14 GRAD(Rho)z -0.1000253E-14 Laplacian 0.6808916E+00 (-1/4)Del**2(Rho)) -0.1702229E+00 Diamond 0.1478419E+01 Metallicity 0.4720857E+01 Ellipticity 0.2455075E-01 Gb(Abramov) 0.2474149E+00 Vb(Abramov) -0.3246070E+00 Hb(Abramov) -0.7719202E-01 Ex_ueg -0.6359753E-01 Ec_ueg -0.9019612E-02 Delta_ex -0.7416665E-01 Delta_ec 0.1701000E-01 Delta_et -0.2281634E+00 Pxc 0.7051027E+01 Qxc -0.4360180E+01 3,-1 66 3 -1 0.705183 -1.594162 1.876118 Rho 0.4872307E-01 |GRAD(Rho)| 0.1156869E-15 GRAD(Rho)x -0.3522143E-16 GRAD(Rho)y -0.4908048E-16 GRAD(Rho)z 0.9866113E-16 Laplacian 0.1823837E+00 (-1/4)Del**2(Rho)) -0.4559593E-01 Diamond 0.8496429E-01 Metallicity 0.2455754E+01 Ellipticity 0.2972403E-01 Gb(Abramov) 0.4905935E-01 Vb(Abramov) -0.5252278E-01 Hb(Abramov) -0.3463423E-02 Ex_ueg -0.1314310E-01 Ec_ueg -0.2344413E-02 Delta_ex -0.1472342E-01 Delta_ec 0.5093182E-02 Delta_et -0.5325441E-01 Pxc 0.5606140E+01 Qxc -0.2890811E+01 3,-1 67 3 +1 1.516552 -1.053296 2.244696 Rho 0.2384818E-01 |GRAD(Rho)| 0.4742979E-16 GRAD(Rho)x -0.4315273E-16 GRAD(Rho)y -0.3648068E-17 GRAD(Rho)z -0.1934215E-16 Laplacian 0.7960879E-01 (-1/4)Del**2(Rho)) -0.1990220E-01 Diamond 0.7335700E-02 Metallicity 0.1710320E+01 Ellipticity -0.2170765E+01 Gb(Abramov) 0.1894132E-01 Vb(Abramov) -0.1798044E-01 Hb(Abramov) 0.9608765E-03 Ex_ueg -0.5069814E-02 Ec_ueg -0.1030898E-02 Delta_ex -0.4609255E-02 Delta_ec 0.8508236E-03 Delta_et -0.7556124E-02 Pxc 0.4917860E+01 Qxc -0.5417403E+01 3,+1 68 3 +1 0.566864 0.476050 1.738786 Rho 0.8227906E-02 |GRAD(Rho)| 0.1460991E-16 GRAD(Rho)x -0.1028437E-17 GRAD(Rho)y -0.1065191E-16 GRAD(Rho)z -0.9946287E-17 Laplacian 0.3324995E-01 (-1/4)Del**2(Rho)) -0.8312487E-02 Diamond 0.7978961E-03 Metallicity 0.6949780E+00 Ellipticity -0.1343388E+01 Gb(Abramov) 0.6504491E-02 Vb(Abramov) -0.4696494E-02 Hb(Abramov) 0.1807996E-02 Ex_ueg -0.1226792E-02 Ec_ueg -0.2883625E-03 Delta_ex -0.1483049E-02 Delta_ec 0.4338517E-03 Delta_et -0.2959787E-02 Pxc 0.4254339E+01 Qxc -0.3418331E+01 3,+1 69 3 +1 1.500194 -0.512986 -0.576411 Rho 0.1064945E-01 |GRAD(Rho)| 0.2018281E-10 GRAD(Rho)x -0.1260667E-10 GRAD(Rho)y -0.5197057E-11 GRAD(Rho)z 0.1487979E-10 Laplacian 0.4272032E-01 (-1/4)Del**2(Rho)) -0.1068008E-01 Diamond 0.1408733E-02 Metallicity 0.8314908E+00 Ellipticity -0.1401099E+01 Gb(Abramov) 0.8600119E-02 Vb(Abramov) -0.6520157E-02 Hb(Abramov) 0.2079962E-02 Ex_ueg -0.1730433E-02 Ec_ueg -0.3975876E-03 Delta_ex -0.2019929E-02 Delta_ec 0.5274409E-03 Delta_et -0.3862514E-02 Pxc 0.4352332E+01 Qxc -0.3829679E+01 3,+1 70 3 +1 1.785924 1.789493 1.809638 Rho 0.1158489E-01 |GRAD(Rho)| 0.7633827E-13 GRAD(Rho)x 0.6482794E-13 GRAD(Rho)y -0.2022280E-13 GRAD(Rho)z -0.3486988E-13 Laplacian 0.5603119E-01 (-1/4)Del**2(Rho)) -0.1400780E-01 Diamond 0.2131201E-02 Metallicity 0.7294628E+00 Ellipticity -0.1276498E+01 Gb(Abramov) 0.1104156E-01 Vb(Abramov) -0.8075322E-02 Hb(Abramov) 0.2966238E-02 Ex_ueg -0.1936010E-02 Ec_ueg -0.4404401E-03 Delta_ex -0.2726279E-02 Delta_ec 0.7228592E-03 Delta_et -0.5377153E-02 Pxc 0.4395626E+01 Qxc -0.3771521E+01 3,+1 71 3 -1 1.660990 1.889046 -0.487371 Rho 0.4963753E-01 |GRAD(Rho)| 0.1336199E-15 GRAD(Rho)x -0.5032773E-16 GRAD(Rho)y -0.1118160E-15 GRAD(Rho)z -0.5309033E-16 Laplacian 0.1882636E+00 (-1/4)Del**2(Rho)) -0.4706589E-01 Diamond 0.9075009E-01 Metallicity 0.2453940E+01 Ellipticity 0.4997318E-01 Gb(Abramov) 0.5062674E-01 Vb(Abramov) -0.5418758E-01 Hb(Abramov) -0.3560846E-02 Ex_ueg -0.1347303E-01 Ec_ueg -0.2394848E-02 Delta_ex -0.1530503E-01 Delta_ec 0.5318700E-02 Delta_et -0.5589710E-01 Pxc 0.5625840E+01 Qxc -0.2877589E+01 3,-1 72 3 +1 1.277000 1.099077 -2.132731 Rho 0.3195823E-01 |GRAD(Rho)| 0.4454122E-16 GRAD(Rho)x -0.6459714E-17 GRAD(Rho)y 0.1148435E-16 GRAD(Rho)z -0.4254765E-16 Laplacian 0.1253724E+00 (-1/4)Del**2(Rho)) -0.3134309E-01 Diamond 0.2245705E-01 Metallicity 0.1768951E+01 Ellipticity -0.5379006E+01 Gb(Abramov) 0.3013613E-01 Vb(Abramov) -0.2892916E-01 Hb(Abramov) 0.1206966E-02 Ex_ueg -0.7490232E-02 Ec_ueg -0.1445050E-02 Delta_ex -0.8287811E-02 Delta_ec 0.2051696E-02 Delta_et -0.1920933E-01 Pxc 0.5183372E+01 Qxc -0.4039493E+01 3,+1 73 3 -1 1.698927 2.945116 0.669374 Rho 0.1546851E+00 |GRAD(Rho)| 0.2481323E-15 GRAD(Rho)x -0.1414071E-15 GRAD(Rho)y 0.3465381E-16 GRAD(Rho)z 0.2009298E-15 Laplacian 0.6466327E+00 (-1/4)Del**2(Rho)) -0.1616582E+00 Diamond 0.1372030E+01 Metallicity 0.4750102E+01 Ellipticity 0.1698170E-01 Gb(Abramov) 0.2357543E+00 Vb(Abramov) -0.3098503E+00 Hb(Abramov) -0.7409608E-01 Ex_ueg -0.6132671E-01 Ec_ueg -0.8744099E-02 Delta_ex -0.7008810E-01 Delta_ec 0.1649140E-01 Delta_et -0.2209634E+00 Pxc 0.7013497E+01 Qxc -0.4249980E+01 3,-1 74 3 -1 1.870594 3.163040 -0.821184 Rho 0.2126682E+00 |GRAD(Rho)| 0.5701863E-15 GRAD(Rho)x -0.3211949E-15 GRAD(Rho)y 0.4933120E-17 GRAD(Rho)z -0.4710858E-15 Laplacian 0.7971605E+00 (-1/4)Del**2(Rho)) -0.1992901E+00 Diamond 0.2451493E+01 Metallicity 0.6549956E+01 Ellipticity 0.6374291E-01 Gb(Abramov) 0.3504170E+00 Vb(Abramov) -0.5015439E+00 Hb(Abramov) -0.1511269E+00 Ex_ueg -0.9375373E-01 Ec_ueg -0.1257025E-01 Delta_ex -0.9342627E-01 Delta_ec 0.1838931E-01 Delta_et -0.2537809E+00 Pxc 0.7458385E+01 Qxc -0.5080466E+01 3,-1 75 3 -1 2.842762 -3.201469 -0.123864 Rho 0.2415553E+00 |GRAD(Rho)| 0.4304270E-15 GRAD(Rho)x 0.3999622E-15 GRAD(Rho)y -0.1590525E-15 GRAD(Rho)z -0.7453890E-19 Laplacian 0.8917097E+00 (-1/4)Del**2(Rho)) -0.2229274E+00 Diamond 0.3166457E+01 Metallicity 0.7240202E+01 Ellipticity 0.3332232E-01 Gb(Abramov) 0.4176249E+00 Vb(Abramov) -0.6123224E+00 Hb(Abramov) -0.1946975E+00 Ex_ueg -0.1111068E+00 Ec_ueg -0.1454669E-01 Delta_ex -0.1078559E+00 Delta_ec 0.1954892E-01 Delta_et -0.2703461E+00 Pxc 0.7637940E+01 Qxc -0.5517234E+01 3,-1 76 3 -1 2.803251 -2.012439 0.712259 Rho 0.5681852E-01 |GRAD(Rho)| 0.5856536E-13 GRAD(Rho)x 0.4154603E-13 GRAD(Rho)y -0.3765814E-13 GRAD(Rho)z -0.1690245E-13 Laplacian 0.2187323E+00 (-1/4)Del**2(Rho)) -0.5468308E-01 Diamond 0.1316029E+00 Metallicity 0.2645555E+01 Ellipticity 0.3090783E-01 Gb(Abramov) 0.6056656E-01 Vb(Abramov) -0.6645005E-01 Hb(Abramov) -0.5883485E-02 Ex_ueg -0.1613262E-01 Ec_ueg -0.2795104E-02 Delta_ex -0.1858434E-01 Delta_ec 0.6489946E-02 Delta_et -0.7072493E-01 Pxc 0.5771742E+01 Qxc -0.2863559E+01 3,-1 77 3 -1 3.478747 0.157436 -2.931010 Rho 0.2483715E+00 |GRAD(Rho)| 0.1108216E-13 GRAD(Rho)x -0.7829674E-14 GRAD(Rho)y 0.2931900E-14 GRAD(Rho)z 0.7274238E-14 Laplacian 0.9278649E+00 (-1/4)Del**2(Rho)) -0.2319662E+00 Diamond 0.3380349E+01 Metallicity 0.7288387E+01 Ellipticity 0.5181328E-02 Gb(Abramov) 0.4364208E+00 Vb(Abramov) -0.6408753E+00 Hb(Abramov) -0.2044545E+00 Ex_ueg -0.1153066E+00 Ec_ueg -0.1501973E-01 Delta_ex -0.1129143E+00 Delta_ec 0.1992941E-01 Delta_et -0.2746800E+00 Pxc 0.7677008E+01 Qxc -0.5665714E+01 3,-1 78 3 -1 3.498223 0.114683 2.970811 Rho 0.2446220E+00 |GRAD(Rho)| 0.3743865E-15 GRAD(Rho)x 0.3628825E-15 GRAD(Rho)y 0.7188260E-16 GRAD(Rho)z 0.5757114E-16 Laplacian 0.8994629E+00 (-1/4)Del**2(Rho)) -0.2248657E+00 Diamond 0.3233178E+01 Metallicity 0.7330313E+01 Ellipticity 0.9036211E-02 Gb(Abramov) 0.4246332E+00 Vb(Abramov) -0.6244006E+00 Hb(Abramov) -0.1997674E+00 Ex_ueg -0.1129915E+00 Ec_ueg -0.1475921E-01 Delta_ex -0.1091034E+00 Delta_ec 0.1955483E-01 Delta_et -0.2701149E+00 Pxc 0.7655663E+01 Qxc -0.5579356E+01 3,-1 79 3 -1 -2.956241 0.823723 1.813719 Rho 0.1260991E+00 |GRAD(Rho)| 0.2545128E-15 GRAD(Rho)x 0.1042393E-15 GRAD(Rho)y -0.2320599E-15 GRAD(Rho)z -0.7691059E-17 Laplacian 0.4819120E+00 (-1/4)Del**2(Rho)) -0.1204780E+00 Diamond 0.8072809E+00 Metallicity 0.4534181E+01 Ellipticity 0.1882592E-01 Gb(Abramov) 0.1713635E+00 Vb(Abramov) -0.2222490E+00 Hb(Abramov) -0.5088551E-01 Ex_ueg -0.4670189E-01 Ec_ueg -0.6931564E-02 Delta_ex -0.4979781E-01 Delta_ec 0.1307780E-01 Delta_et -0.1700966E+00 Pxc 0.6737569E+01 Qxc -0.3807812E+01 3,-1 80 3 -1 -1.587622 1.824590 0.690523 Rho 0.5240208E-01 |GRAD(Rho)| 0.6847384E-14 GRAD(Rho)x -0.4149297E-14 GRAD(Rho)y 0.5265068E-14 GRAD(Rho)z -0.1396085E-14 Laplacian 0.1979505E+00 (-1/4)Del**2(Rho)) -0.4948763E-01 Diamond 0.1023975E+00 Metallicity 0.2554489E+01 Ellipticity 0.1592831E-01 Gb(Abramov) 0.5406103E-01 Vb(Abramov) -0.5863442E-01 Hb(Abramov) -0.4573394E-02 Ex_ueg -0.1448271E-01 Ec_ueg -0.2548076E-02 Delta_ex -0.1630321E-01 Delta_ec 0.5566528E-02 Delta_et -0.5931142E-01 Pxc 0.5683782E+01 Qxc -0.2928794E+01 3,-1 81 3 -1 -1.817560 2.649355 -0.461108 Rho 0.1665214E+00 |GRAD(Rho)| 0.3464695E-14 GRAD(Rho)x -0.1865424E-14 GRAD(Rho)y 0.6139871E-15 GRAD(Rho)z 0.2854352E-14 Laplacian 0.7108015E+00 (-1/4)Del**2(Rho)) -0.1777004E+00 Diamond 0.1622336E+01 Metallicity 0.4886316E+01 Ellipticity 0.2930607E-01 Gb(Abramov) 0.2631836E+00 Vb(Abramov) -0.3486668E+00 Hb(Abramov) -0.8548323E-01 Ex_ueg -0.6766204E-01 Ec_ueg -0.9509377E-02 Delta_ex -0.7824058E-01 Delta_ec 0.1739982E-01 Delta_et -0.2343468E+00 Pxc 0.7115297E+01 Qxc -0.4496630E+01 3,-1 82 3 -1 -0.768348 2.323317 -1.857316 Rho 0.1262874E+00 |GRAD(Rho)| 0.2444441E-15 GRAD(Rho)x -0.7337338E-16 GRAD(Rho)y -0.8620763E-16 GRAD(Rho)z 0.2166507E-15 Laplacian 0.5441428E+00 (-1/4)Del**2(Rho)) -0.1360357E+00 Diamond 0.9190166E+00 Metallicity 0.4025626E+01 Ellipticity 0.2154142E-01 Gb(Abramov) 0.1819619E+00 Vb(Abramov) -0.2278882E+00 Hb(Abramov) -0.4592625E-01 Ex_ueg -0.4679487E-01 Ec_ueg -0.6943327E-02 Delta_ex -0.5632173E-01 Delta_ec 0.1489237E-01 Delta_et -0.1939751E+00 Pxc 0.6739546E+01 Qxc -0.3781918E+01 3,-1 83 3 +1 -1.037510 2.243041 1.471871 Rho 0.2564674E-01 |GRAD(Rho)| 0.6978139E-14 GRAD(Rho)x 0.3881346E-14 GRAD(Rho)y 0.1302029E-14 GRAD(Rho)z 0.5651045E-14 Laplacian 0.8766196E-01 (-1/4)Del**2(Rho)) -0.2191549E-01 Diamond 0.9146463E-02 Metallicity 0.1753297E+01 Ellipticity -0.2284140E+01 Gb(Abramov) 0.2101439E-01 Vb(Abramov) -0.2011329E-01 Hb(Abramov) 0.9011014E-03 Ex_ueg -0.5585918E-02 Ec_ueg -0.1121331E-02 Delta_ex -0.5202980E-02 Delta_ec 0.9760911E-03 Delta_et -0.8779294E-02 Pxc 0.4981506E+01 Qxc -0.5330425E+01 3,+1 84 3 -1 -0.748070 2.969082 2.168469 Rho 0.8612455E-01 |GRAD(Rho)| 0.1124370E-12 GRAD(Rho)x -0.1072857E-12 GRAD(Rho)y 0.7379920E-14 GRAD(Rho)z 0.3282384E-13 Laplacian 0.3427884E+00 (-1/4)Del**2(Rho)) -0.8569709E-01 Diamond 0.3545480E+00 Metallicity 0.3376490E+01 Ellipticity 0.1708527E-01 Gb(Abramov) 0.1053573E+00 Vb(Abramov) -0.1250175E+00 Hb(Abramov) -0.1966019E-01 Ex_ueg -0.2809017E-01 Ec_ueg -0.4492498E-02 Delta_ex -0.3224589E-01 Delta_ec 0.9819640E-02 Delta_et -0.1182103E+00 Pxc 0.6252685E+01 Qxc -0.3283815E+01 3,-1 85 3 -1 0.593527 2.735640 1.969038 Rho 0.1404290E+00 |GRAD(Rho)| 0.2078570E-15 GRAD(Rho)x 0.1436568E-17 GRAD(Rho)y 0.1069430E-15 GRAD(Rho)z 0.1782293E-15 Laplacian 0.5902259E+00 (-1/4)Del**2(Rho)) -0.1475565E+00 Diamond 0.1117256E+01 Metallicity 0.4429514E+01 Ellipticity 0.1496666E-01 Gb(Abramov) 0.2073049E+00 Vb(Abramov) -0.2670533E+00 Hb(Abramov) -0.5974841E-01 Ex_ueg -0.5390892E-01 Ec_ueg -0.7833673E-02 Delta_ex -0.6250320E-01 Delta_ec 0.1545797E-01 Delta_et -0.2043199E+00 Pxc 0.6881691E+01 Qxc -0.4043429E+01 3,-1 86 3 -1 0.703842 2.776503 -2.001773 Rho 0.4547087E-01 |GRAD(Rho)| 0.1727866E-13 GRAD(Rho)x -0.1210837E-13 GRAD(Rho)y -0.8843611E-14 GRAD(Rho)z -0.8586614E-14 Laplacian 0.1690491E+00 (-1/4)Del**2(Rho)) -0.4226228E-01 Diamond 0.7520119E-01 Metallicity 0.2361324E+01 Ellipticity 0.7492197E-01 Gb(Abramov) 0.4480735E-01 Vb(Abramov) -0.4735242E-01 Hb(Abramov) -0.2545066E-02 Ex_ueg -0.1198660E-01 Ec_ueg -0.2166093E-02 Delta_ex -0.1358154E-01 Delta_ec 0.5030312E-02 Delta_et -0.5173318E-01 Pxc 0.5533742E+01 Qxc -0.2699940E+01 3,-1 87 3 -1 1.487304 -3.014447 -0.655606 Rho 0.2453184E+00 |GRAD(Rho)| 0.5689159E-12 GRAD(Rho)x 0.4302299E-12 GRAD(Rho)y 0.1724710E-12 GRAD(Rho)z 0.3298807E-12 Laplacian 0.9262878E+00 (-1/4)Del**2(Rho)) -0.2315720E+00 Diamond 0.3334642E+01 Metallicity 0.7151835E+01 Ellipticity 0.2037986E-01 Gb(Abramov) 0.4304087E+00 Vb(Abramov) -0.6292454E+00 Hb(Abramov) -0.1988367E+00 Ex_ueg -0.1134206E+00 Ec_ueg -0.1480753E-01 Delta_ex -0.1124080E+00 Delta_ec 0.2006195E-01 Delta_et -0.2768687E+00 Pxc 0.7659654E+01 Qxc -0.5603044E+01 3,-1 88 3 -1 1.636973 -3.005214 0.801678 Rho 0.1151568E+00 |GRAD(Rho)| 0.4040725E-15 GRAD(Rho)x 0.4865357E-16 GRAD(Rho)y -0.1440159E-15 GRAD(Rho)z 0.3743886E-15 Laplacian 0.4493712E+00 (-1/4)Del**2(Rho)) -0.1123428E+00 Diamond 0.6781923E+00 Metallicity 0.4179817E+01 Ellipticity 0.2908665E-01 Gb(Abramov) 0.1531573E+00 Vb(Abramov) -0.1939717E+00 Hb(Abramov) -0.4081446E-01 Ex_ueg -0.4137816E-01 Ec_ueg -0.6252010E-02 Delta_ex -0.4549213E-01 Delta_ec 0.1253591E-01 Delta_et -0.1605543E+00 Pxc 0.6618378E+01 Qxc -0.3628945E+01 3,-1 89 3 -1 1.534155 -1.731129 0.457533 Rho 0.6681448E-01 |GRAD(Rho)| 0.6412108E-16 GRAD(Rho)x -0.3122079E-16 GRAD(Rho)y 0.2993923E-16 GRAD(Rho)z 0.4733305E-16 Laplacian 0.2421902E+00 (-1/4)Del**2(Rho)) -0.6054754E-01 Diamond 0.1758919E+00 Metallicity 0.3130216E+01 Ellipticity 0.1597025E-01 Gb(Abramov) 0.7195284E-01 Vb(Abramov) -0.8335815E-01 Hb(Abramov) -0.1140530E-01 Ex_ueg -0.2002377E-01 Ec_ueg -0.3363483E-02 Delta_ex -0.2128002E-01 Delta_ec 0.6876649E-02 Delta_et -0.7788365E-01 Pxc 0.5953284E+01 Qxc -0.3094534E+01 3,-1 90 3 -1 2.389731 -1.852393 -0.732863 Rho 0.1242807E+00 |GRAD(Rho)| 0.1944009E-15 GRAD(Rho)x -0.9752399E-16 GRAD(Rho)y -0.4525189E-16 GRAD(Rho)z 0.1619663E-15 Laplacian 0.5364437E+00 (-1/4)Del**2(Rho)) -0.1341109E+00 Diamond 0.8903922E+00 Metallicity 0.3975837E+01 Ellipticity 0.2380754E-01 Gb(Abramov) 0.1782745E+00 Vb(Abramov) -0.2224380E+00 Hb(Abramov) -0.4416355E-01 Ex_ueg -0.4580610E-01 Ec_ueg -0.6818062E-02 Delta_ex -0.5533471E-01 Delta_ec 0.1477433E-01 Delta_et -0.1919637E+00 Pxc 0.6718347E+01 Qxc -0.3745327E+01 3,-1 91 3 -1 3.226010 1.118059 -1.802459 Rho 0.1950680E+00 |GRAD(Rho)| 0.8782496E-13 GRAD(Rho)x -0.5452867E-13 GRAD(Rho)y 0.2938925E-13 GRAD(Rho)z 0.6225849E-13 Laplacian 0.7226054E+00 (-1/4)Del**2(Rho)) -0.1806514E+00 Diamond 0.2031902E+01 Metallicity 0.6256842E+01 Ellipticity 0.6109161E-01 Gb(Abramov) 0.3088187E+00 Vb(Abramov) -0.4369861E+00 Hb(Abramov) -0.1281674E+00 Ex_ueg -0.8355382E-01 Ec_ueg -0.1138864E-01 Delta_ex -0.8304022E-01 Delta_ec 0.1743220E-01 Delta_et -0.2401694E+00 Pxc 0.7336591E+01 Qxc -0.4763610E+01 3,-1 92 3 -1 2.997015 2.235566 -0.760170 Rho 0.9938848E-01 |GRAD(Rho)| 0.2957732E-14 GRAD(Rho)x -0.2406773E-14 GRAD(Rho)y -0.1676088E-14 GRAD(Rho)z -0.3825607E-15 Laplacian 0.3929464E+00 (-1/4)Del**2(Rho)) -0.9823660E-01 Diamond 0.4906441E+00 Metallicity 0.3739728E+01 Ellipticity 0.1775975E-01 Gb(Abramov) 0.1267207E+00 Vb(Abramov) -0.1552049E+00 Hb(Abramov) -0.2848415E-01 Ex_ueg -0.3400164E-01 Ec_ueg -0.5288023E-02 Delta_ex -0.3833442E-01 Delta_ec 0.1114240E-01 Delta_et -0.1384484E+00 Pxc 0.6429933E+01 Qxc -0.3440410E+01 3,-1 93 3 -1 -1.845381 3.178132 1.088959 Rho 0.2034039E+00 |GRAD(Rho)| 0.1336450E-11 GRAD(Rho)x 0.9190781E-12 GRAD(Rho)y -0.6778358E-12 GRAD(Rho)z 0.6942139E-12 Laplacian 0.7459741E+00 (-1/4)Del**2(Rho)) -0.1864935E+00 Diamond 0.2207266E+01 Metallicity 0.6498625E+01 Ellipticity 0.5600931E-01 Gb(Abramov) 0.3263209E+00 Vb(Abramov) -0.4661483E+00 Hb(Abramov) -0.1398274E+00 Ex_ueg -0.8834813E-01 Ec_ueg -0.1194613E-01 Delta_ex -0.8665199E-01 Delta_ec 0.1781109E-01 Delta_et -0.2463751E+00 Pxc 0.7395545E+01 Qxc -0.4865058E+01 3,-1 94 3 -1 -0.371623 0.388104 0.387898 Rho 0.1213227E+00 |GRAD(Rho)| 0.1321814E-15 GRAD(Rho)x -0.1088066E-15 GRAD(Rho)y 0.5420121E-17 GRAD(Rho)z -0.7485755E-16 Laplacian 0.5947813E+00 (-1/4)Del**2(Rho)) -0.1486953E+00 Diamond 0.1114607E+01 Metallicity 0.3444763E+01 Ellipticity 0.5045559E-02 Gb(Abramov) 0.1845002E+00 Vb(Abramov) -0.2203051E+00 Hb(Abramov) -0.3580491E-01 Ex_ueg -0.4435826E-01 Ec_ueg -0.6633911E-02 Delta_ex -0.6305902E-01 Delta_ec 0.2014395E-01 Delta_et -0.2665402E+00 Pxc 0.6686593E+01 Qxc -0.3130420E+01 3,-1 95 3 -1 0.131621 2.978230 3.413340 Rho 0.2483019E+00 |GRAD(Rho)| 0.1370103E-13 GRAD(Rho)x 0.6922265E-14 GRAD(Rho)y -0.1168607E-13 GRAD(Rho)z -0.1798908E-14 Laplacian 0.9210984E+00 (-1/4)Del**2(Rho)) -0.2302746E+00 Diamond 0.3361991E+01 Metallicity 0.7338496E+01 Ellipticity 0.3411403E-02 Gb(Abramov) 0.4351613E+00 Vb(Abramov) -0.6400480E+00 Hb(Abramov) -0.2048867E+00 Ex_ueg -0.1152635E+00 Ec_ueg -0.1501488E-01 Delta_ex -0.1121204E+00 Delta_ec 0.1985323E-01 Delta_et -0.2739453E+00 Pxc 0.7676614E+01 Qxc -0.5647467E+01 3,-1 96 3 -1 -0.439731 1.644930 1.831625 Rho 0.5310733E-01 |GRAD(Rho)| 0.9366245E-16 GRAD(Rho)x -0.6514954E-17 GRAD(Rho)y -0.9343536E-16 GRAD(Rho)z 0.2096407E-18 Laplacian 0.1976377E+00 (-1/4)Del**2(Rho)) -0.4940944E-01 Diamond 0.1042973E+00 Metallicity 0.2616178E+01 Ellipticity 0.2463810E-01 Gb(Abramov) 0.5448361E-01 Vb(Abramov) -0.5955778E-01 Hb(Abramov) -0.5074171E-02 Ex_ueg -0.1474317E-01 Ec_ueg -0.2587342E-02 Delta_ex -0.1634053E-01 Delta_ec 0.5570266E-02 Delta_et -0.5955804E-01 Pxc 0.5698193E+01 Qxc -0.2933528E+01 3,-1 97 3 +1 2.223573 -1.433639 0.979176 Rho 0.2755807E-01 |GRAD(Rho)| 0.7193016E-16 GRAD(Rho)x -0.6141745E-16 GRAD(Rho)y 0.2433395E-16 GRAD(Rho)z -0.2845528E-16 Laplacian 0.1020915E+00 (-1/4)Del**2(Rho)) -0.2552287E-01 Diamond 0.1261028E-01 Metallicity 0.1697090E+01 Ellipticity -0.2386035E+01 Gb(Abramov) 0.2423435E-01 Vb(Abramov) -0.2294583E-01 Hb(Abramov) 0.1288521E-02 Ex_ueg -0.6147758E-02 Ec_ueg -0.1218352E-02 Delta_ex -0.6263821E-02 Delta_ec 0.1279577E-02 Delta_et -0.1163738E-01 Pxc 0.5045963E+01 Qxc -0.4895227E+01 3,+1 98 3 -1 3.008012 3.478890 0.113725 Rho 0.2449046E+00 |GRAD(Rho)| 0.1387301E-14 GRAD(Rho)x 0.9446654E-15 GRAD(Rho)y 0.9852145E-15 GRAD(Rho)z 0.2481197E-15 Laplacian 0.9065107E+00 (-1/4)Del**2(Rho)) -0.2266277E+00 Diamond 0.3259001E+01 Metallicity 0.7287333E+01 Ellipticity 0.1435407E-01 Gb(Abramov) 0.4263370E+00 Vb(Abramov) -0.6260463E+00 Hb(Abramov) -0.1997093E+00 Ex_ueg -0.1131656E+00 Ec_ueg -0.1477882E-01 Delta_ex -0.1099706E+00 Delta_ec 0.1966380E-01 Delta_et -0.2714564E+00 Pxc 0.7657284E+01 Qxc -0.5592540E+01 3,-1 99 3 -1 2.719934 2.005975 0.554767 Rho 0.1063148E+00 |GRAD(Rho)| 0.7652449E-15 GRAD(Rho)x 0.3324232E-15 GRAD(Rho)y -0.4500727E-15 GRAD(Rho)z 0.5220433E-15 Laplacian 0.4538149E+00 (-1/4)Del**2(Rho)) -0.1134537E+00 Diamond 0.6143520E+00 Metallicity 0.3622909E+01 Ellipticity 0.2928609E-01 Gb(Abramov) 0.1441412E+00 Vb(Abramov) -0.1748287E+00 Hb(Abramov) -0.3068751E-01 Ex_ueg -0.3719719E-01 Ec_ueg -0.5709143E-02 Delta_ex -0.4496858E-01 Delta_ec 0.1267140E-01 Delta_et -0.1595472E+00 Pxc 0.6515371E+01 Qxc -0.3548825E+01 3,-1 100 3 +1 2.256118 1.498931 -1.050278 Rho 0.2536701E-01 |GRAD(Rho)| 0.5961951E-15 GRAD(Rho)x 0.4158600E-15 GRAD(Rho)y 0.4093093E-15 GRAD(Rho)z 0.1223721E-15 Laplacian 0.8741679E-01 (-1/4)Del**2(Rho)) -0.2185420E-01 Diamond 0.9225895E-02 Metallicity 0.1726369E+01 Ellipticity -0.2368105E+01 Gb(Abramov) 0.2085753E-01 Vb(Abramov) -0.1986087E-01 Hb(Abramov) 0.9966634E-03 Ex_ueg -0.5504831E-02 Ec_ueg -0.1107210E-02 Delta_ex -0.5198278E-02 Delta_ec 0.1019570E-02 Delta_et -0.9134804E-02 Pxc 0.4971804E+01 Qxc -0.5098499E+01 3,+1 101 3 -1 -2.891581 2.073818 0.895308 Rho 0.1684232E+00 |GRAD(Rho)| 0.2376756E-15 GRAD(Rho)x 0.1237617E-15 GRAD(Rho)y 0.1778634E-15 GRAD(Rho)z -0.9765951E-16 Laplacian 0.6472487E+00 (-1/4)Del**2(Rho)) -0.1618122E+00 Diamond 0.1524189E+01 Metallicity 0.5468632E+01 Ellipticity 0.5524584E-01 Gb(Abramov) 0.2553566E+00 Vb(Abramov) -0.3489011E+00 Hb(Abramov) -0.9354447E-01 Ex_ueg -0.6869436E-01 Ec_ueg -0.9633117E-02 Delta_ex -0.7167472E-01 Delta_ec 0.1620341E-01 Delta_et -0.2196366E+00 Pxc 0.7131063E+01 Qxc -0.4423435E+01 3,-1 102 3 -1 -0.129226 2.800890 -3.176145 Rho 0.2428648E+00 |GRAD(Rho)| 0.2126616E-13 GRAD(Rho)x 0.1252152E-15 GRAD(Rho)y -0.1695269E-13 GRAD(Rho)z 0.1283901E-13 Laplacian 0.8849290E+00 (-1/4)Del**2(Rho)) -0.2212322E+00 Diamond 0.3173922E+01 Metallicity 0.7361715E+01 Ellipticity 0.3436222E-01 Gb(Abramov) 0.4189296E+00 Vb(Abramov) -0.6166270E+00 Hb(Abramov) -0.1976974E+00 Ex_ueg -0.1119106E+00 Ec_ueg -0.1463737E-01 Delta_ex -0.1072451E+00 Delta_ec 0.1947211E-01 Delta_et -0.2697911E+00 Pxc 0.7645537E+01 Qxc -0.5507627E+01 3,-1 103 3 -1 -1.781183 -0.657511 2.576806 Rho 0.1360516E+00 |GRAD(Rho)| 0.1312639E-15 GRAD(Rho)x 0.6320899E-16 GRAD(Rho)y -0.1001532E-15 GRAD(Rho)z -0.5660552E-16 Laplacian 0.5800191E+00 (-1/4)Del**2(Rho)) -0.1450048E+00 Diamond 0.1065262E+01 Metallicity 0.4275731E+01 Ellipticity 0.3168625E-01 Gb(Abramov) 0.2000034E+00 Vb(Abramov) -0.2550021E+00 Hb(Abramov) -0.5499865E-01 Ex_ueg -0.5168010E-01 Ec_ueg -0.7556687E-02 Delta_ex -0.6104710E-01 Delta_ec 0.1547542E-01 Delta_et -0.2038725E+00 Pxc 0.6838989E+01 Qxc -0.3944778E+01 3,-1 104 3 +1 1.730040 0.541874 0.509460 Rho 0.8047004E-02 |GRAD(Rho)| 0.7266564E-15 GRAD(Rho)x -0.5438186E-15 GRAD(Rho)y -0.4123085E-15 GRAD(Rho)z -0.2495849E-15 Laplacian 0.3249637E-01 (-1/4)Del**2(Rho)) -0.8124092E-02 Diamond 0.7665840E-03 Metallicity 0.6852284E+00 Ellipticity -0.1349105E+01 Gb(Abramov) 0.6343871E-02 Vb(Abramov) -0.4563650E-02 Hb(Abramov) 0.1780221E-02 Ex_ueg -0.1190960E-02 Ec_ueg -0.2803059E-03 Delta_ex -0.1446188E-02 Delta_ec 0.4328536E-03 Delta_et -0.2928528E-02 Pxc 0.4248789E+01 Qxc -0.3341055E+01 3,+1 105 3 -1 -0.395692 -0.390572 -0.451342 Rho 0.1754397E+00 |GRAD(Rho)| 0.3598038E-15 GRAD(Rho)x 0.9767169E-16 GRAD(Rho)y 0.1578946E-15 GRAD(Rho)z 0.3082017E-15 Laplacian 0.1134995E+01 (-1/4)Del**2(Rho)) -0.2837489E+00 Diamond 0.3179777E+01 Metallicity 0.3338095E+01 Ellipticity 0.4622559E-02 Gb(Abramov) 0.3470294E+00 Vb(Abramov) -0.4103099E+00 Hb(Abramov) -0.6328050E-01 Ex_ueg -0.7253631E-01 Ec_ueg -0.1009145E-01 Delta_ex -0.1299858E+00 Delta_ec 0.3349650E-01 Delta_et -0.4715016E+00 Pxc 0.7187897E+01 Qxc -0.3880578E+01 3,-1 106 3 -1 0.399857 0.407723 -0.394228 Rho 0.1196005E+00 |GRAD(Rho)| 0.4499003E-15 GRAD(Rho)x -0.1161690E-15 GRAD(Rho)y -0.3152990E-15 GRAD(Rho)z 0.2991681E-15 Laplacian 0.5771894E+00 (-1/4)Del**2(Rho)) -0.1442974E+00 Diamond 0.1055357E+01 Metallicity 0.3466170E+01 Ellipticity 0.9262511E-02 Gb(Abramov) 0.1795581E+00 Vb(Abramov) -0.2148188E+00 Hb(Abramov) -0.3526074E-01 Ex_ueg -0.4352069E-01 Ec_ueg -0.6526973E-02 Delta_ex -0.6089201E-01 Delta_ec 0.1941871E-01 Delta_et -0.2559193E+00 Pxc 0.6667821E+01 Qxc -0.3135739E+01 3,-1 107 3 -1 0.450445 1.519386 -1.721839 Rho 0.6735328E-01 |GRAD(Rho)| 0.1916470E-12 GRAD(Rho)x 0.2058532E-13 GRAD(Rho)y 0.2209409E-13 GRAD(Rho)z -0.1892529E-12 Laplacian 0.2388688E+00 (-1/4)Del**2(Rho)) -0.5971719E-01 Diamond 0.1744553E+00 Metallicity 0.3216511E+01 Ellipticity 0.1176624E-01 Gb(Abramov) 0.7182496E-01 Vb(Abramov) -0.8393274E-01 Hb(Abramov) -0.1210777E-01 Ex_ueg -0.2023936E-01 Ec_ueg -0.3394457E-02 Delta_ex -0.2100499E-01 Delta_ec 0.6733769E-02 Delta_et -0.7638526E-01 Pxc 0.5962472E+01 Qxc -0.3119351E+01 3,-1 108 3 -1 0.685503 1.671733 2.902250 Rho 0.1885990E+00 |GRAD(Rho)| 0.2037712E-08 GRAD(Rho)x 0.1412579E-08 GRAD(Rho)y -0.1421365E-08 GRAD(Rho)z 0.3696089E-09 Laplacian 0.7812423E+00 (-1/4)Del**2(Rho)) -0.1953106E+00 Diamond 0.2068245E+01 Metallicity 0.5470910E+01 Ellipticity 0.3029463E-01 Gb(Abramov) 0.3082948E+00 Vb(Abramov) -0.4212791E+00 Hb(Abramov) -0.1129842E+00 Ex_ueg -0.7987989E-01 Ec_ueg -0.1095870E-01 Delta_ex -0.8871288E-01 Delta_ec 0.1847562E-01 Delta_et -0.2520148E+00 Pxc 0.7289174E+01 Qxc -0.4801619E+01 3,-1 109 3 +1 0.935802 2.247991 -1.486480 Rho 0.2640105E-01 |GRAD(Rho)| 0.3393920E-13 GRAD(Rho)x 0.5524967E-14 GRAD(Rho)y -0.2781447E-13 GRAD(Rho)z 0.1864669E-13 Laplacian 0.9593528E-01 (-1/4)Del**2(Rho)) -0.2398382E-01 Diamond 0.1010124E-01 Metallicity 0.1681397E+01 Ellipticity -0.1976892E+01 Gb(Abramov) 0.2271027E-01 Vb(Abramov) -0.2143671E-01 Hb(Abramov) 0.1273552E-02 Ex_ueg -0.5806041E-02 Ec_ueg -0.1159511E-02 Delta_ex -0.5708519E-02 Delta_ec 0.1010508E-02 Delta_et -0.9157882E-02 Pxc 0.5007320E+01 Qxc -0.5649160E+01 3,+1 110 3 -1 2.260022 -0.768128 2.984260 Rho 0.9100343E-01 |GRAD(Rho)| 0.3280928E-13 GRAD(Rho)x 0.2156299E-14 GRAD(Rho)y -0.1548475E-13 GRAD(Rho)z 0.2884479E-13 Laplacian 0.3649354E+00 (-1/4)Del**2(Rho)) -0.9123385E-01 Diamond 0.4072584E+00 Metallicity 0.3476643E+01 Ellipticity 0.2400104E-01 Gb(Abramov) 0.1136872E+00 Vb(Abramov) -0.1361405E+00 Hb(Abramov) -0.2245331E-01 Ex_ueg -0.3023167E-01 Ec_ueg -0.4783374E-02 Delta_ex -0.3483949E-01 Delta_ec 0.1046354E-01 Delta_et -0.1275794E+00 Pxc 0.6320155E+01 Qxc -0.3329609E+01 3,-1 111 3 -1 1.880968 -0.497869 1.637794 Rho 0.4604078E-01 |GRAD(Rho)| 0.1032842E-14 GRAD(Rho)x -0.3998267E-15 GRAD(Rho)y -0.2895849E-15 GRAD(Rho)z -0.9072161E-15 Laplacian 0.1712424E+00 (-1/4)Del**2(Rho)) -0.4281059E-01 Diamond 0.7400217E-01 Metallicity 0.2379979E+01 Ellipticity 0.5592653E-01 Gb(Abramov) 0.4552178E-01 Vb(Abramov) -0.4823297E-01 Hb(Abramov) -0.2711189E-02 Ex_ueg -0.1218733E-01 Ec_ueg -0.2197221E-02 Delta_ex -0.1363348E-01 Delta_ec 0.4796564E-02 Delta_et -0.4942715E-01 Pxc 0.5546704E+01 Qxc -0.2842343E+01 3,-1 112 3 -1 -2.997122 3.368017 0.139191 Rho 0.2483711E+00 |GRAD(Rho)| 0.1229003E-13 GRAD(Rho)x 0.9419332E-14 GRAD(Rho)y -0.5061381E-14 GRAD(Rho)z -0.6058332E-14 Laplacian 0.9300765E+00 (-1/4)Del**2(Rho)) -0.2325191E+00 Diamond 0.3386645E+01 Metallicity 0.7271035E+01 Ellipticity 0.5475695E-02 Gb(Abramov) 0.4367885E+00 Vb(Abramov) -0.6410579E+00 Hb(Abramov) -0.2042694E+00 Ex_ueg -0.1153063E+00 Ec_ueg -0.1501970E-01 Delta_ex -0.1131745E+00 Delta_ec 0.1996100E-01 Delta_et -0.2750406E+00 Pxc 0.7677005E+01 Qxc -0.5669781E+01 3,-1 113 3 -1 0.852669 -2.884542 2.153770 Rho 0.1784667E+00 |GRAD(Rho)| 0.1554879E-13 GRAD(Rho)x 0.5620125E-14 GRAD(Rho)y -0.8433548E-14 GRAD(Rho)z -0.1179214E-13 Laplacian 0.6783619E+00 (-1/4)Del**2(Rho)) -0.1695905E+00 Diamond 0.1711632E+01 Metallicity 0.5746638E+01 Ellipticity 0.6321628E-01 Gb(Abramov) 0.2754895E+00 Vb(Abramov) -0.3813885E+00 Hb(Abramov) -0.1058990E+00 Ex_ueg -0.7420983E-01 Ec_ueg -0.1029007E-01 Delta_ex -0.7620749E-01 Delta_ec 0.1671774E-01 Delta_et -0.2281145E+00 Pxc 0.7211792E+01 Qxc -0.4558481E+01 3,-1 114 3 -1 2.122926 0.800790 -2.877279 Rho 0.1778460E+00 |GRAD(Rho)| 0.1234626E-08 GRAD(Rho)x -0.8663886E-09 GRAD(Rho)y 0.5176448E-09 GRAD(Rho)z -0.7111365E-09 Laplacian 0.6743465E+00 (-1/4)Del**2(Rho)) -0.1685866E+00 Diamond 0.1696700E+01 Metallicity 0.5747385E+01 Ellipticity 0.6205686E-01 Gb(Abramov) 0.2738798E+00 Vb(Abramov) -0.3791730E+00 Hb(Abramov) -0.1052932E+00 Ex_ueg -0.7386589E-01 Ec_ueg -0.1024930E-01 Delta_ex -0.7570856E-01 Delta_ec 0.1666652E-01 Delta_et -0.2274215E+00 Pxc 0.7206922E+01 Qxc -0.4542554E+01 3,-1 115 3 -1 -0.815343 1.845383 3.064361 Rho 0.1493892E+00 |GRAD(Rho)| 0.4041781E-15 GRAD(Rho)x 0.3274291E-16 GRAD(Rho)y 0.4028489E-15 GRAD(Rho)z 0.8131516E-18 Laplacian 0.5719335E+00 (-1/4)Del**2(Rho)) -0.1429834E+00 Diamond 0.1167057E+01 Metallicity 0.5067571E+01 Ellipticity 0.3572248E-01 Gb(Abramov) 0.2160853E+00 Vb(Abramov) -0.2891872E+00 Hb(Abramov) -0.7310194E-01 Ex_ueg -0.5854334E-01 Ec_ueg -0.8404428E-02 Delta_ex -0.6149592E-01 Delta_ec 0.1477095E-01 Delta_et -0.1970804E+00 Pxc 0.6965773E+01 Qxc -0.4163300E+01 3,-1 116 3 -1 0.400865 -0.394429 0.375823 Rho 0.1201213E+00 |GRAD(Rho)| 0.8768553E-14 GRAD(Rho)x -0.5311285E-14 GRAD(Rho)y 0.4622130E-14 GRAD(Rho)z -0.5226249E-14 Laplacian 0.5788809E+00 (-1/4)Del**2(Rho)) -0.1447202E+00 Diamond 0.1064694E+01 Metallicity 0.3481161E+01 Ellipticity 0.1104445E-01 Gb(Abramov) 0.1804459E+00 Vb(Abramov) -0.2161715E+00 Hb(Abramov) -0.3572566E-01 Ex_ueg -0.4377356E-01 Ec_ueg -0.6559291E-02 Delta_ex -0.6113958E-01 Delta_ec 0.1947438E-01 Delta_et -0.2569115E+00 Pxc 0.6673520E+01 Qxc -0.3139487E+01 3,-1 117 3 -1 3.162795 -0.835011 1.843715 Rho 0.2066273E+00 |GRAD(Rho)| 0.1259712E-14 GRAD(Rho)x -0.5056990E-15 GRAD(Rho)y 0.1044846E-14 GRAD(Rho)z 0.4893275E-15 Laplacian 0.7667427E+00 (-1/4)Del**2(Rho)) -0.1916857E+00 Diamond 0.2287454E+01 Metallicity 0.6490471E+01 Ellipticity 0.5596447E-01 Gb(Abramov) 0.3351455E+00 Vb(Abramov) -0.4786053E+00 Hb(Abramov) -0.1434598E+00 Ex_ueg -0.9021980E-01 Ec_ueg -0.1216274E-01 Delta_ex -0.8926275E-01 Delta_ec 0.1794375E-01 Delta_et -0.2475340E+00 Pxc 0.7417721E+01 Qxc -0.4974588E+01 3,-1 118 3 -1 0.766050 1.572411 -3.004331 Rho 0.1160536E+00 |GRAD(Rho)| 0.2580001E-15 GRAD(Rho)x 0.2089935E-15 GRAD(Rho)y -0.8829471E-17 GRAD(Rho)z -0.1510226E-15 Laplacian 0.4537602E+00 (-1/4)Del**2(Rho)) -0.1134400E+00 Diamond 0.6907010E+00 Metallicity 0.4193256E+01 Ellipticity 0.3216912E-01 Gb(Abramov) 0.1549072E+00 Vb(Abramov) -0.1963744E+00 Hb(Abramov) -0.4146717E-01 Ex_ueg -0.4180838E-01 Ec_ueg -0.6307390E-02 Delta_ex -0.4601294E-01 Delta_ec 0.1262257E-01 Delta_et -0.1618763E+00 Pxc 0.6628476E+01 Qxc -0.3645292E+01 3,-1 119 3 -1 2.930623 0.663144 1.682794 Rho 0.1791835E+00 |GRAD(Rho)| 0.4491932E-15 GRAD(Rho)x 0.3630722E-16 GRAD(Rho)y 0.4394542E-15 GRAD(Rho)z 0.8565197E-16 Laplacian 0.7433612E+00 (-1/4)Del**2(Rho)) -0.1858403E+00 Diamond 0.1858345E+01 Metallicity 0.5279305E+01 Ellipticity 0.2020175E-01 Gb(Abramov) 0.2874115E+00 Vb(Abramov) -0.3889826E+00 Hb(Abramov) -0.1015712E+00 Ex_ueg -0.7460750E-01 Ec_ueg -0.1033718E-01 Delta_ex -0.8338648E-01 Delta_ec 0.1793081E-01 Delta_et -0.2436962E+00 Pxc 0.7217396E+01 Qxc -0.4650457E+01 3,-1 120 3 -1 1.155110 -1.819367 3.246385 Rho 0.2030377E+00 |GRAD(Rho)| 0.2528719E-08 GRAD(Rho)x 0.1905765E-08 GRAD(Rho)y 0.1295699E-08 GRAD(Rho)z 0.1040982E-08 Laplacian 0.7458616E+00 (-1/4)Del**2(Rho)) -0.1864654E+00 Diamond 0.2202622E+01 Metallicity 0.6480117E+01 Ellipticity 0.5850626E-01 Gb(Abramov) 0.3256966E+00 Vb(Abramov) -0.4649277E+00 Hb(Abramov) -0.1392311E+00 Ex_ueg -0.8813615E-01 Ec_ueg -0.1192156E-01 Delta_ex -0.8660225E-01 Delta_ec 0.1782263E-01 Delta_et -0.2465154E+00 Pxc 0.7393005E+01 Qxc -0.4859118E+01 3,-1 121 3 -1 1.998957 0.536070 2.722189 Rho 0.9706756E-01 |GRAD(Rho)| 0.3764815E-15 GRAD(Rho)x 0.3153334E-15 GRAD(Rho)y -0.1903181E-15 GRAD(Rho)z -0.7798802E-16 Laplacian 0.4077464E+00 (-1/4)Del**2(Rho)) -0.1019366E+00 Diamond 0.4948697E+00 Metallicity 0.3464814E+01 Ellipticity 0.3374979E-01 Gb(Abramov) 0.1268229E+00 Vb(Abramov) -0.1517093E+00 Hb(Abramov) -0.2488636E-01 Ex_ueg -0.3294710E-01 Ec_ueg -0.5147760E-02 Delta_ex -0.3956240E-01 Delta_ec 0.1162361E-01 Delta_et -0.1437383E+00 Pxc 0.6400279E+01 Qxc -0.3403623E+01 3,-1 122 3 -1 1.873255 0.705467 -1.577177 Rho 0.5014211E-01 |GRAD(Rho)| 0.9889175E-14 GRAD(Rho)x -0.6402891E-14 GRAD(Rho)y 0.4439631E-14 GRAD(Rho)z -0.6090027E-14 Laplacian 0.1888742E+00 (-1/4)Del**2(Rho)) -0.4721855E-01 Diamond 0.9166373E-01 Metallicity 0.2487586E+01 Ellipticity 0.2527148E-01 Gb(Abramov) 0.5105574E-01 Vb(Abramov) -0.5489292E-01 Hb(Abramov) -0.3837186E-02 Ex_ueg -0.1365595E-01 Ec_ueg -0.2422731E-02 Delta_ex -0.1536667E-01 Delta_ec 0.5286296E-02 Delta_et -0.5568631E-01 Pxc 0.5636593E+01 Qxc -0.2906887E+01 3,-1 123 3 -1 2.723845 -0.455683 -1.779233 Rho 0.1694810E+00 |GRAD(Rho)| 0.1220237E-15 GRAD(Rho)x 0.1814683E-16 GRAD(Rho)y -0.7266865E-16 GRAD(Rho)z 0.9633136E-16 Laplacian 0.7223700E+00 (-1/4)Del**2(Rho)) -0.1805925E+00 Diamond 0.1682445E+01 Metallicity 0.4951330E+01 Ellipticity 0.2856425E-01 Gb(Abramov) 0.2694238E+00 Vb(Abramov) -0.3582552E+00 Hb(Abramov) -0.8883134E-01 Ex_ueg -0.6927020E-01 Ec_ueg -0.9702030E-02 Delta_ex -0.7985173E-01 Delta_ec 0.1757928E-01 Delta_et -0.2371829E+00 Pxc 0.7139764E+01 Qxc -0.4542378E+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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 66 65 120 113 62 75 107 59 82 102 118 86 96 95 108 85 115 84 89 90 87 76 88 98 71 99 73 92 74 112 80 81 101 93 48 44 103 79 49 46 111 78 119 121 117 110 122 123 77 91 114 116 50 52 61 105 106 94 43 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.402989 1.883434 1.806971 1.856122 1.727866 1.741831 2.272500 1.732475 1.971357 1.740076 2.022594 2.420748 2.366574 1.730821 1.823600 1.937197 1.928865 2.141878 2.273375 1.976928 1.734775 2.323676 2.025700 1.735989 2.390607 2.046905 1.897275 2.083106 1.792489 1.729990 2.372083 1.865917 1.878145 1.806743 2.316958 1.917028 1.945184 1.994502 1.978292 1.718650 2.426090 1.736565 1.841916 2.083701 1.803504 2.117235 2.391371 1.858680 1.729931 1.822149 1.857498 1.709844 3.036969 3.064236 3.102114 1.555684 1.711725 1.704267 0.979409 2.403801 1.883611 1.807253 1.856566 1.727880 1.741858 2.272906 1.732489 1.971609 1.740102 2.023447 2.421240 2.367060 1.730834 1.824109 1.937540 1.929425 2.142913 2.273819 1.977150 1.734782 2.324251 2.026531 1.736005 2.391186 2.047144 1.897725 2.083926 1.792780 1.730003 2.372680 1.866093 1.878580 1.807018 2.317715 1.917951 1.945399 1.995342 1.979017 1.718682 2.426521 1.736576 1.842275 2.083989 1.803838 2.118160 2.392017 1.858827 1.729942 1.822521 1.857907 1.709930 3.044909 3.192296 3.171050 1.555689 1.711840 1.704375 0.979644 27 25 23 22 22 21 27 21 23 22 24 27 27 21 23 25 23 25 27 23 21 27 25 23 27 25 25 25 22 22 27 22 24 23 27 23 23 24 27 22 27 23 23 26 22 25 27 22 21 23 22 21 33 35 35 20 24 21 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H 2.5366 -0.7694 2.3760 2.5142 2.3928 2.4735 2.5425 -0.7651 -0.7474 2.5545 2.4619 2.5400 -1.1726 -0.9594 -1.1760 -1.1851 -0.7048 -0.9967 -0.7699 -0.9611 -0.7470 -0.9330 -0.7295 -0.9875 -0.9985 -0.7651 -0.9670 -0.7303 -0.9042 -0.7495 -0.9305 -0.9561 -0.9138 -0.9701 -0.9651 1.9581 -0.7074 -0.9085 -0.9653 -0.8740 -0.7421 0.3017 2.0778 1.9676 2.1395 2.0887 2.1319 2.1005 2.0748 1.9685 1.9733 2.1024 2.1010 2.0745 1.9012 1.9079 1.9016 1.8991 1.8876 1.9280 1.9682 1.9364 1.9726 1.9418 1.9686 1.9286 1.9281 1.9684 1.9337 1.9684 1.9558 1.9735 1.9542 1.9487 1.9573 1.9483 1.9467 2.3715 1.9779 1.9584 1.9484 1.9590 1.9746 0.5959 6.0838 4.7663 6.1100 6.0853 6.1035 6.0840 6.0787 4.7603 4.7363 6.1000 6.0858 6.0844 5.2430 5.0234 5.2447 5.2576 4.7838 5.0384 4.7654 4.9933 4.7371 4.9583 4.7234 5.0295 5.0405 4.7608 5.0012 4.7247 4.9154 4.7381 4.9376 4.9710 4.9172 4.9852 4.9857 7.0764 4.6894 4.9116 4.9803 4.8817 4.7293 0.1024 3.2740 0.0355 3.3476 3.2827 3.3443 3.3130 3.2761 0.0364 0.0379 3.2137 3.3227 3.2732 0.0283 0.0281 0.0297 0.0284 0.0334 0.0302 0.0362 0.0314 0.0373 0.0329 0.0375 0.0294 0.0299 0.0359 0.0322 0.0371 0.0330 0.0379 0.0387 0.0363 0.0393 0.0367 0.0327 0.5940 0.0401 0.0384 0.0366 0.0333 0.0382 0.0000 14.0277 0.0000 14.0270 14.0291 14.0275 14.0289 14.0279 0.0000 0.0000 14.0294 14.0286 14.0279 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 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 31 32 33 34 35 36 37 38 39 40 41 42 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H 2.473172 -0.806096 2.469962 2.508481 2.474975 2.496460 2.473623 -0.795895 -0.773661 2.547530 2.482504 2.471632 -1.073244 -1.024816 -1.072710 -1.080189 -0.543877 -0.961304 -0.801301 -0.949341 -0.772633 -0.922372 -0.785668 -0.953279 -0.962670 -0.801597 -0.946488 -0.789279 -0.918433 -0.774843 -0.893512 -0.914432 -0.880824 -0.922297 -0.933795 1.720985 -0.721605 -0.880911 -0.919887 -0.899411 -0.765899 0.122948 1.943510 -0.695588 1.944640 1.940876 1.945819 1.934669 1.943222 -0.680864 -0.647598 1.964238 1.928529 1.940665 -0.780812 -0.976387 -0.778666 -0.781466 -0.732321 -0.708651 -0.684205 -0.718456 -0.655029 -0.704555 -0.678892 -0.692723 -0.707663 -0.691417 -0.703437 -0.682614 -0.770573 -0.648607 -0.733284 -0.728374 -0.724538 -0.741557 -0.750824 1.375471 -0.597820 -0.732829 -0.739228 -0.759381 -0.639150 0.405869 2.050712 -0.677558 2.017865 2.022864 2.018953 2.015635 2.045997 -0.656204 -0.639910 2.097707 2.005436 2.036691 -0.818208 -0.985201 -0.810717 -0.829309 -0.728453 -0.800134 -0.659271 -0.796462 -0.623778 -0.770158 -0.670930 -0.807469 -0.803109 -0.675115 -0.783297 -0.678123 -0.810969 -0.636739 -0.750197 -0.778957 -0.740058 -0.787873 -0.812295 1.360586 -0.592952 -0.748910 -0.785062 -0.793835 -0.629699 0.408508 -15.67558481 -8.93501570 -1.22796475 18.08497614 16.83205259 21.60404171 -10.13375368 -12.68495347 7.64962999 -4.14709911 -314.3426 318.5713 -44.4044 -309.4340 -12.2568 -361.8665 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 Mar14-2024 18:58:59 Nodes: 1 Procs: 1 0 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Mar14-2024 18:59:00 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar14-2024 18:59:01 Nodes: 1 Procs: 1 Mar14-2024 18:59:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar14-2024 18:59:02 Nodes: 1 Procs: 1 Mar14-2024 18:59:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar14-2024 18:59:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -13.29833344 -13.29834890 GEOMETRY CONVERGED