ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 0.78 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.04 1.29 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.06 0.05 1.38 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.03 0.96 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:29:03 Nodes: 1 Procs: 1 Jun10-2024 15:29:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:13 Hydrogen (TZP) c10-58 c10-58 c10-58 c10-58 c10-58 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.79 0.06 2.10 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:29:03 Nodes: 1 Procs: 1 Jun10-2024 15:29:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:13 Nodes: 1 Procs: 1 Jun10-2024 15:29:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:25 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1833.961199999998 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AuxInfo=1/1/N:36,13,14,15,16;3;5;6;12;7;19;2;8;9;17;18;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44;1;4;10;11/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45nWO1MoWMoMoMoO1O1WWMoO1O1O1O1O1OOOO1OO1OOO1OO1OO1OOOOOAs4O1OOOO1O1O1O1H/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19;/rC:1.8284,-2.614,1.718;2.736,-3.6888,-2.8374;-1.8298,2.4596,-1.8821;1.7887,2.491,1.8726;1.8267,-2.6819,-1.7101;1.7031,2.5667,-1.9167;-1.7029,2.6491,1.907;2.8254,3.8076,-2.4586;-2.7123,3.928,2.5505;-.1461,.0078,3.532;3.6729,-.1416,-.054;-.108,-.038,-3.5587;1.2708,-1.1331,.0051;-1.6097,-1.1986,.0042;-.1368,.8302,-1.3831;-.0888,.8384,1.3766;-1.461,-1.1267,3.2205;1.2768,-1.1866,-2.8874;-3.0823,1.3196,1.3927;2.9448,1.1951,-1.2437;-1.4473,-1.1417,-3.2955;3.025,1.1846,1.3512;-3.0833,1.294,-1.3771;1.2604,-1.1748,2.899;-1.6357,3.0299,.0228;.2584,-3.4229,1.693;1.5897,2.9869,.0514;.2301,-3.4148,-1.7114;3.5854,-1.4126,-1.389;.1558,-.1234,-5.3029;1.4218,1.5525,-3.4331;-1.3907,1.5859,3.491;3.5455,-1.3975,1.3267;-1.3062,1.5882,-3.524;1.3166,1.5455,3.4368;-.2645,-.2493,-.0019;.0639,-.1203,5.2881;.0242,3.4396,2.1269;2.3973,-3.4293,-.0011;.0418,3.4291,-2.0618;2.764,-3.6238,2.8334;5.388,.2716,-.0475;-2.7438,3.8153,-2.5379;2.8421,3.7574,2.5013;-3.059,1.1385,.4122;/R:/0/N:36,13,14,15,16;3,12,7,5,6,23,43,21,30,19,9,2,28,8,17,37,26,41,44,42,34,25,18,40,31,32,39,38,29,27,20,24,35,33,22,10,1,4,11/E:(2,3,4,5);(6,7)(8,9)(12,13)(15,16)(17,18)/CRV:1.4,2.1,3.1,4.1,5.1;6.1,7.1,8.1,9.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -5.347 -5.314 -5.292 -5.205 -5.193 -5.145 -4.914 -4.883 -4.835 -4.834 -2.390 -2.181 -2.086 -1.935 -1.927 -1.779 -1.716 -1.639 -1.556 -1.533 A A A A A A A A A A A A A A A A A A A A 0.00000000066064 0.00035160778085 0.00020799886543 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 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 42 33 1 1.828355 -2.614008 1.718010 1.788689 2.490999 1.872617 -0.146060 0.007796 3.532033 3.672918 -0.141625 -0.054034 2.735984 -3.688754 -2.837443 2.825380 3.807587 -2.458581 -2.712263 3.928045 2.550479 1.270812 -1.133108 0.005132 -1.609652 -1.198643 0.004150 -0.136843 0.830167 -1.383080 -0.088806 0.838444 1.376593 -1.461017 -1.126664 3.220538 1.276787 -1.186571 -2.887446 -3.082260 1.319606 1.392661 2.944765 1.195067 -1.243702 -1.447278 -1.141740 -3.295503 3.024978 1.184608 1.351205 -3.083325 1.293971 -1.377073 1.260413 -1.174769 2.898962 -1.635661 3.029871 0.022842 0.258399 -3.422925 1.692976 1.589691 2.986926 0.051433 0.230053 -3.414805 -1.711446 3.585437 -1.412606 -1.388962 0.155788 -0.123401 -5.302938 1.421832 1.552525 -3.433095 -1.390699 1.585876 3.491021 3.545506 -1.397512 1.326743 -1.306202 1.588168 -3.523988 1.316563 1.545460 3.436834 0.063892 -0.120334 5.288052 0.024179 3.439602 2.126908 2.397281 -3.429280 -0.001054 0.041842 3.429141 -2.061807 2.764035 -3.623798 2.833448 5.388028 0.271612 -0.047509 -2.743810 3.815286 -2.537853 2.842115 3.757440 2.501283 -1.829831 2.459647 -1.882123 1.826715 -2.681852 -1.710085 1.703122 2.566734 -1.916715 -1.702942 2.649097 1.906981 -0.108045 -0.037953 -3.558669 -0.264539 -0.249285 -0.001938 -3.059024 1.138453 0.412240 1 3 -3 1.828355 -2.614008 1.718010 Rho 0.4361415E+07 3,-3 2 3 -3 1.788689 2.490999 1.872617 Rho 0.4361415E+07 3,-3 3 3 -3 -0.146060 0.007796 3.532033 Rho 0.4361414E+07 3,-3 4 3 -3 3.672918 -0.141625 -0.054034 Rho 0.4361415E+07 3,-3 5 3 -3 2.735984 -3.688754 -2.837443 Rho 0.3193045E+03 3,-3 6 3 -3 2.825380 3.807587 -2.458581 Rho 0.3193026E+03 3,-3 7 3 -3 -2.712263 3.928045 2.550479 Rho 0.3193377E+03 3,-3 8 3 -3 1.270812 -1.133108 0.005132 Rho 0.3190197E+03 3,-3 9 3 -3 -1.609652 -1.198643 0.004150 Rho 0.3192456E+03 3,-3 10 3 -3 -0.136843 0.830167 -1.383080 Rho 0.3190398E+03 3,-3 11 3 -3 -0.088806 0.838444 1.376593 Rho 0.3190201E+03 3,-3 12 3 -3 -1.461017 -1.126664 3.220538 Rho 0.3192499E+03 3,-3 13 3 -3 1.276787 -1.186571 -2.887446 Rho 0.3189536E+03 3,-3 14 3 -3 -3.082260 1.319606 1.392661 Rho 0.3187663E+03 3,-3 15 3 -3 2.944765 1.195067 -1.243702 Rho 0.3189059E+03 3,-3 16 3 -3 -1.447278 -1.141740 -3.295503 Rho 0.3193813E+03 3,-3 17 3 -3 3.024978 1.184608 1.351205 Rho 0.3188897E+03 3,-3 18 3 -3 -3.083325 1.293971 -1.377073 Rho 0.3193063E+03 3,-3 19 3 -3 1.260413 -1.174769 2.898962 Rho 0.3188073E+03 3,-3 20 3 -3 -1.635661 3.029871 0.022842 Rho 0.3189826E+03 3,-3 21 3 -3 0.258399 -3.422925 1.692976 Rho 0.3192391E+03 3,-3 22 3 -3 1.589691 2.986926 0.051433 Rho 0.3189329E+03 3,-3 23 3 -3 0.230053 -3.414805 -1.711446 Rho 0.3193765E+03 3,-3 24 3 -3 3.585437 -1.412606 -1.388962 Rho 0.3190242E+03 3,-3 25 3 -3 0.155788 -0.123401 -5.302938 Rho 0.3193030E+03 3,-3 26 3 -3 1.421832 1.552525 -3.433095 Rho 0.3191281E+03 3,-3 27 3 -3 -1.390699 1.585876 3.491021 Rho 0.3189856E+03 3,-3 28 3 -3 3.545506 -1.397512 1.326743 Rho 0.3189737E+03 3,-3 29 3 -3 -1.306202 1.588168 -3.523988 Rho 0.3190303E+03 3,-3 30 3 -3 1.316563 1.545460 3.436834 Rho 0.3189736E+03 3,-3 31 3 -3 0.063892 -0.120334 5.288052 Rho 0.3191773E+03 3,-3 32 3 -3 0.024179 3.439602 2.126908 Rho 0.3190088E+03 3,-3 33 3 -3 2.397281 -3.429280 -0.001054 Rho 0.3189596E+03 3,-3 34 3 -3 0.041842 3.429141 -2.061807 Rho 0.3190794E+03 3,-3 35 3 -3 2.764035 -3.623798 2.833448 Rho 0.3191790E+03 3,-3 36 3 -3 5.388028 0.271612 -0.047509 Rho 0.3191896E+03 3,-3 37 3 -3 -2.743810 3.815286 -2.537853 Rho 0.3193144E+03 3,-3 38 3 -3 2.842115 3.757440 2.501283 Rho 0.3191958E+03 3,-3 39 3 -3 -1.829831 2.459647 -1.882123 Rho 0.1240649E+06 3,-3 40 3 -3 1.826715 -2.681852 -1.710085 Rho 0.1240649E+06 3,-3 41 3 -3 1.703122 2.566734 -1.916715 Rho 0.1240651E+06 3,-3 42 3 -3 -1.702942 2.649097 1.906981 Rho 0.1240650E+06 3,-3 43 3 -3 -0.108045 -0.037953 -3.558669 Rho 0.1240649E+06 3,-3 44 3 -3 -0.264539 -0.249285 -0.001938 Rho 0.4276109E+05 3,-3 45 3 -3 -3.059024 1.138453 0.412240 Rho 0.4459648E+00 3,-3 46 3 -1 -3.063404 1.216193 -0.199269 Rho 0.3576372E-01 |GRAD(Rho)| 0.2928074E-13 GRAD(Rho)x 0.2043805E-13 GRAD(Rho)y 0.1179007E-13 GRAD(Rho)z -0.1733904E-13 Laplacian 0.1090978E+00 (-1/4)Del**2(Rho)) -0.2727444E-01 Diamond 0.5193019E-01 Metallicity 0.2452083E+01 Ellipticity 0.6276875E-02 Gb(Abramov) 0.2932949E-01 Vb(Abramov) -0.3138454E-01 Hb(Abramov) -0.2055050E-02 Ex_ueg -0.8702458E-02 Ec_ueg -0.1644562E-02 Delta_ex -0.9398253E-02 Delta_ec 0.5286586E-02 Delta_et -0.5105630E-01 Pxc 0.5291656E+01 Qxc -0.1777755E+01 3,-1 47 3 -1 -2.190567 0.211099 -0.644947 Rho 0.6815482E-02 |GRAD(Rho)| 0.5934530E-17 GRAD(Rho)x 0.2593521E-17 GRAD(Rho)y -0.4605242E-18 GRAD(Rho)z 0.5317915E-17 Laplacian 0.2417731E-01 (-1/4)Del**2(Rho)) -0.6044327E-02 Diamond 0.8883540E-03 Metallicity 0.6982852E+00 Ellipticity 0.8964907E+00 Gb(Abramov) 0.4732995E-02 Vb(Abramov) -0.3421664E-02 Hb(Abramov) 0.1311332E-02 Ex_ueg -0.9543635E-03 Ec_ueg -0.2258580E-03 Delta_ex -0.1298131E-02 Delta_ec 0.7974707E-03 Delta_et -0.4737812E-02 Pxc 0.4225503E+01 Qxc -0.1627811E+01 3,-1 48 3 -1 -0.841155 2.951237 -1.967732 Rho 0.8852262E-01 |GRAD(Rho)| 0.7413738E-15 GRAD(Rho)x -0.5142811E-15 GRAD(Rho)y 0.4138400E-15 GRAD(Rho)z -0.3374708E-15 Laplacian 0.3548430E+00 (-1/4)Del**2(Rho)) -0.8871076E-01 Diamond 0.3769038E+00 Metallicity 0.3414554E+01 Ellipticity 0.1889766E-01 Gb(Abramov) 0.1096251E+00 Vb(Abramov) -0.1305395E+00 Hb(Abramov) -0.2091436E-01 Ex_ueg -0.2913784E-01 Ec_ueg -0.4635207E-02 Delta_ex -0.3353990E-01 Delta_ec 0.1001577E-01 Delta_et -0.1211914E+00 Pxc 0.6286200E+01 Qxc -0.3348710E+01 3,-1 49 3 +3 -1.722713 1.051305 0.019075 Rho 0.4499061E-02 |GRAD(Rho)| 0.6078304E-16 GRAD(Rho)x 0.4634319E-16 GRAD(Rho)y -0.3913734E-16 GRAD(Rho)z 0.3892895E-17 Laplacian 0.1697841E-01 (-1/4)Del**2(Rho)) -0.4244602E-02 Diamond 0.1239178E-03 Metallicity 0.4976446E+00 Ellipticity -0.3618892E+00 Gb(Abramov) 0.3181786E-02 Vb(Abramov) -0.2118969E-02 Hb(Abramov) 0.1062817E-02 Ex_ueg -0.5485475E-03 Ec_ueg -0.1254195E-03 Delta_ex -0.5924775E-03 Delta_ec 0.1154424E-03 Delta_et -0.7785828E-03 Pxc 0.4373703E+01 Qxc -0.5132235E+01 3,+3 50 3 -1 -2.259947 0.199142 0.541514 Rho 0.7135458E-02 |GRAD(Rho)| 0.3605797E-16 GRAD(Rho)x 0.2614497E-16 GRAD(Rho)y -0.2220757E-16 GRAD(Rho)z -0.1111043E-16 Laplacian 0.2587167E-01 (-1/4)Del**2(Rho)) -0.6467917E-02 Diamond 0.1054436E-02 Metallicity 0.7044094E+00 Ellipticity 0.1827086E+00 Gb(Abramov) 0.5071289E-02 Vb(Abramov) -0.3674660E-02 Hb(Abramov) 0.1396629E-02 Ex_ueg -0.1014567E-02 Ec_ueg -0.2399369E-03 Delta_ex -0.1426859E-02 Delta_ec 0.8979630E-03 Delta_et -0.5392470E-02 Pxc 0.4228475E+01 Qxc -0.1588995E+01 3,-1 51 3 -1 -3.063127 1.180406 0.633682 Rho 0.3193127E+00 |GRAD(Rho)| 0.3503319E-15 GRAD(Rho)x 0.1517382E-15 GRAD(Rho)y -0.4458845E-16 GRAD(Rho)z 0.3126017E-15 Laplacian -0.1598366E+01 (-1/4)Del**2(Rho)) 0.3995915E+00 Diamond 0.5591420E+01 Metallicity -0.6431279E+01 Ellipticity 0.7015105E-02 Gb(Abramov) 0.1619197E+00 Vb(Abramov) -0.7234310E+00 Hb(Abramov) -0.5615112E+00 Ex_ueg -0.1611907E+00 Ec_ueg -0.2009447E-01 Delta_ex 0.1589636E+00 Delta_ec 0.5589410E-01 Delta_et -0.1325169E+01 Pxc 0.8021646E+01 Qxc 0.2844013E+01 3,-1 52 3 +1 -1.844129 0.459160 0.726191 Rho 0.6574361E-02 |GRAD(Rho)| 0.6811849E-17 GRAD(Rho)x 0.4224223E-17 GRAD(Rho)y 0.5035583E-17 GRAD(Rho)z 0.1788894E-17 Laplacian 0.2401666E-01 (-1/4)Del**2(Rho)) -0.6004166E-02 Diamond 0.5794780E-03 Metallicity 0.6619976E+00 Ellipticity -0.1881622E+01 Gb(Abramov) 0.4665234E-02 Vb(Abramov) -0.3326303E-02 Hb(Abramov) 0.1338931E-02 Ex_ueg -0.9096126E-03 Ec_ueg -0.2152807E-03 Delta_ex -0.1111959E-02 Delta_ec 0.4915618E-03 Delta_et -0.3000363E-02 Pxc 0.4225240E+01 Qxc -0.2262095E+01 3,+1 53 3 +1 -0.838908 1.595464 0.011926 Rho 0.7432449E-02 |GRAD(Rho)| 0.4246940E-14 GRAD(Rho)x -0.1337224E-14 GRAD(Rho)y 0.1266885E-14 GRAD(Rho)z 0.3826661E-14 Laplacian 0.2902835E-01 (-1/4)Del**2(Rho)) -0.7257088E-02 Diamond 0.6353626E-03 Metallicity 0.6719610E+00 Ellipticity -0.1382901E+01 Gb(Abramov) 0.5650805E-02 Vb(Abramov) -0.4044523E-02 Hb(Abramov) 0.1606283E-02 Ex_ueg -0.1071259E-02 Ec_ueg -0.2530475E-03 Delta_ex -0.1277526E-02 Delta_ec 0.4069932E-03 Delta_et -0.2680128E-02 Pxc 0.4233430E+01 Qxc -0.3138938E+01 3,+1 54 3 +1 -2.358648 0.340970 -0.115704 Rho 0.5984685E-02 |GRAD(Rho)| 0.9959182E-17 GRAD(Rho)x -0.4187659E-17 GRAD(Rho)y 0.8717970E-17 GRAD(Rho)z -0.2376094E-17 Laplacian 0.2094635E-01 (-1/4)Del**2(Rho)) -0.5236587E-02 Diamond 0.4084515E-03 Metallicity 0.6489935E+00 Ellipticity -0.1671487E+01 Gb(Abramov) 0.4057476E-02 Vb(Abramov) -0.2878366E-02 Hb(Abramov) 0.1179110E-02 Ex_ueg -0.8024908E-03 Ec_ueg -0.1895308E-03 Delta_ex -0.9225980E-03 Delta_ec 0.3808910E-03 Delta_et -0.2293045E-02 Pxc 0.4234091E+01 Qxc -0.2422210E+01 3,+1 55 3 -1 -2.316120 3.182949 -2.232652 Rho 0.2134153E+00 |GRAD(Rho)| 0.6491870E-11 GRAD(Rho)x -0.3323425E-11 GRAD(Rho)y 0.5042750E-11 GRAD(Rho)z -0.2381155E-11 Laplacian 0.7914814E+00 (-1/4)Del**2(Rho)) -0.1978704E+00 Diamond 0.2433413E+01 Metallicity 0.6635621E+01 Ellipticity 0.1280176E-01 Gb(Abramov) 0.3507457E+00 Vb(Abramov) -0.5036210E+00 Hb(Abramov) -0.1528753E+00 Ex_ueg -0.9419308E-01 Ec_ueg -0.1262078E-01 Delta_ex -0.9277653E-01 Delta_ec 0.1811924E-01 Delta_et -0.2496573E+00 Pxc 0.7463334E+01 Qxc -0.5120331E+01 3,-1 56 3 -1 -2.241450 3.331010 2.250764 Rho 0.2188915E+00 |GRAD(Rho)| 0.3874832E-15 GRAD(Rho)x 0.1031076E-15 GRAD(Rho)y -0.3486252E-15 GRAD(Rho)z -0.1340616E-15 Laplacian 0.7955176E+00 (-1/4)Del**2(Rho)) -0.1988794E+00 Diamond 0.2528771E+01 Metallicity 0.6886706E+01 Ellipticity 0.1973262E-02 Gb(Abramov) 0.3608569E+00 Vb(Abramov) -0.5228345E+00 Hb(Abramov) -0.1619775E+00 Ex_ueg -0.9742945E-01 Ec_ueg -0.1299216E-01 Delta_ex -0.9390484E-01 Delta_ec 0.1815988E-01 Delta_et -0.2509137E+00 Pxc 0.7499095E+01 Qxc -0.5171006E+01 3,-1 57 3 +1 0.020212 2.046040 -2.878447 Rho 0.1126861E-01 |GRAD(Rho)| 0.1235970E-14 GRAD(Rho)x 0.8946016E-16 GRAD(Rho)y 0.1160615E-14 GRAD(Rho)z 0.4154428E-15 Laplacian 0.5144410E-01 (-1/4)Del**2(Rho)) -0.1286102E-01 Diamond 0.1619198E-02 Metallicity 0.7586848E+00 Ellipticity -0.1184726E+01 Gb(Abramov) 0.1020026E-01 Vb(Abramov) -0.7539496E-02 Hb(Abramov) 0.2660764E-02 Ex_ueg -0.1865859E-02 Ec_ueg -0.4259115E-03 Delta_ex -0.2401753E-02 Delta_ec 0.5151741E-03 Delta_et -0.3924844E-02 Pxc 0.4380860E+01 Qxc -0.4662022E+01 3,+1 58 3 -1 -0.887984 1.711389 1.618230 Rho 0.3730118E-01 |GRAD(Rho)| 0.8541055E-14 GRAD(Rho)x -0.7980656E-14 GRAD(Rho)y 0.2372320E-14 GRAD(Rho)z 0.1905479E-14 Laplacian 0.1458998E+00 (-1/4)Del**2(Rho)) -0.3647494E-01 Diamond 0.4985276E-01 Metallicity 0.1966812E+01 Ellipticity 0.2813853E-01 Gb(Abramov) 0.3627319E-01 Vb(Abramov) -0.3607144E-01 Hb(Abramov) 0.2017535E-03 Ex_ueg -0.9204818E-02 Ec_ueg -0.1726006E-02 Delta_ex -0.1117646E-01 Delta_ec 0.4378035E-02 Delta_et -0.4269640E-01 Pxc 0.5333016E+01 Qxc -0.2552848E+01 3,-1 59 3 +1 -1.949019 0.358050 -0.712952 Rho 0.6712748E-02 |GRAD(Rho)| 0.1401063E-15 GRAD(Rho)x 0.8084429E-16 GRAD(Rho)y -0.9609366E-16 GRAD(Rho)z 0.6212868E-16 Laplacian 0.2403795E-01 (-1/4)Del**2(Rho)) -0.6009487E-02 Diamond 0.6585996E-03 Metallicity 0.6847778E+00 Ellipticity -0.2587455E+01 Gb(Abramov) 0.4692185E-02 Vb(Abramov) -0.3374884E-02 Hb(Abramov) 0.1317302E-02 Ex_ueg -0.9352309E-03 Ec_ueg -0.2213479E-03 Delta_ex -0.1157137E-02 Delta_ec 0.5614400E-03 Delta_et -0.3405761E-02 Pxc 0.4225162E+01 Qxc -0.2061016E+01 3,+1 60 3 +1 -0.746674 1.173299 -2.424983 Rho 0.2825617E-01 |GRAD(Rho)| 0.2900668E-15 GRAD(Rho)x -0.1479754E-15 GRAD(Rho)y 0.4365416E-16 GRAD(Rho)z -0.2456346E-15 Laplacian 0.1152079E+00 (-1/4)Del**2(Rho)) -0.2880199E-01 Diamond 0.1984283E-01 Metallicity 0.1567904E+01 Ellipticity -0.1555616E+02 Gb(Abramov) 0.2672778E-01 Vb(Abramov) -0.2465358E-01 Hb(Abramov) 0.2074204E-02 Ex_ueg -0.6356275E-02 Ec_ueg -0.1254014E-02 Delta_ex -0.7589611E-02 Delta_ec 0.2285575E-02 Delta_et -0.2073605E-01 Pxc 0.5068743E+01 Qxc -0.3320657E+01 3,+1 61 3 +1 -0.844789 1.380702 2.268750 Rho 0.2644959E-01 |GRAD(Rho)| 0.1665806E-14 GRAD(Rho)x -0.7109384E-15 GRAD(Rho)y 0.3446311E-15 GRAD(Rho)z 0.1466528E-14 Laplacian 0.1027999E+00 (-1/4)Del**2(Rho)) -0.2569998E-01 Diamond 0.1367996E-01 Metallicity 0.1573930E+01 Ellipticity -0.3043018E+01 Gb(Abramov) 0.2387498E-01 Vb(Abramov) -0.2204998E-01 Hb(Abramov) 0.1824998E-02 Ex_ueg -0.5820278E-02 Ec_ueg -0.1161972E-02 Delta_ex -0.6405108E-02 Delta_ec 0.1591517E-02 Delta_et -0.1427193E-01 Pxc 0.5008964E+01 Qxc -0.4024530E+01 3,+1 62 3 -1 -0.970669 1.614113 -1.602381 Rho 0.4509786E-01 |GRAD(Rho)| 0.6568498E-13 GRAD(Rho)x -0.6551453E-13 GRAD(Rho)y -0.2726411E-14 GRAD(Rho)z 0.3863772E-14 Laplacian 0.1755350E+00 (-1/4)Del**2(Rho)) -0.4388376E-01 Diamond 0.7837586E-01 Metallicity 0.2243069E+01 Ellipticity 0.1638312E-01 Gb(Abramov) 0.4566156E-01 Vb(Abramov) -0.4743935E-01 Hb(Abramov) -0.1777795E-02 Ex_ueg -0.1185568E-01 Ec_ueg -0.2145749E-02 Delta_ex -0.1413093E-01 Delta_ec 0.5325962E-02 Delta_et -0.5467493E-01 Pxc 0.5525192E+01 Qxc -0.2653216E+01 3,-1 63 3 +1 -1.208326 -0.902855 1.637729 Rho 0.6342462E-02 |GRAD(Rho)| 0.2603846E-13 GRAD(Rho)x 0.2397923E-13 GRAD(Rho)y -0.1014064E-13 GRAD(Rho)z -0.4066083E-15 Laplacian 0.2286630E-01 (-1/4)Del**2(Rho)) -0.5716576E-02 Diamond 0.6859482E-03 Metallicity 0.6549082E+00 Ellipticity -0.5346073E+01 Gb(Abramov) 0.4435022E-02 Vb(Abramov) -0.3153469E-02 Hb(Abramov) 0.1281553E-02 Ex_ueg -0.8670862E-03 Ec_ueg -0.2051341E-03 Delta_ex -0.1158543E-02 Delta_ec 0.6616416E-03 Delta_et -0.3881436E-02 Pxc 0.4226923E+01 Qxc -0.1751013E+01 3,+1 64 3 +1 0.063661 2.090925 -1.707715 Rho 0.2180734E-01 |GRAD(Rho)| 0.3277940E-16 GRAD(Rho)x -0.2064640E-16 GRAD(Rho)y 0.2434141E-16 GRAD(Rho)z -0.7463987E-17 Laplacian 0.8418146E-01 (-1/4)Del**2(Rho)) -0.2104537E-01 Diamond 0.1020142E-01 Metallicity 0.1393374E+01 Ellipticity -0.7260212E+01 Gb(Abramov) 0.1891759E-01 Vb(Abramov) -0.1678981E-01 Hb(Abramov) 0.2127777E-02 Ex_ueg -0.4499752E-02 Ec_ueg -0.9293523E-03 Delta_ex -0.5189340E-02 Delta_ec 0.1679328E-02 Delta_et -0.1425092E-01 Pxc 0.4841815E+01 Qxc -0.3090129E+01 3,+1 65 3 +1 0.107020 2.104483 1.725965 Rho 0.2177440E-01 |GRAD(Rho)| 0.4462462E-16 GRAD(Rho)x 0.7162083E-17 GRAD(Rho)y -0.4275446E-16 GRAD(Rho)z -0.1058856E-16 Laplacian 0.8214054E-01 (-1/4)Del**2(Rho)) -0.2053514E-01 Diamond 0.9146612E-02 Metallicity 0.1424402E+01 Ellipticity -0.3978772E+01 Gb(Abramov) 0.1856514E-01 Vb(Abramov) -0.1659514E-01 Hb(Abramov) 0.1969997E-02 Ex_ueg -0.4490692E-02 Ec_ueg -0.9277232E-03 Delta_ex -0.4958815E-02 Delta_ec 0.1455175E-02 Delta_et -0.1239418E-01 Pxc 0.4840552E+01 Qxc -0.3407710E+01 3,+1 66 3 +1 -0.022247 2.999446 -0.240930 Rho 0.5594789E-02 |GRAD(Rho)| 0.5336872E-15 GRAD(Rho)x 0.7569570E-16 GRAD(Rho)y 0.8147579E-16 GRAD(Rho)z -0.5219712E-15 Laplacian 0.2316326E-01 (-1/4)Del**2(Rho)) -0.5790814E-02 Diamond 0.5696152E-03 Metallicity 0.5245494E+00 Ellipticity -0.2127415E+01 Gb(Abramov) 0.4366804E-02 Vb(Abramov) -0.2942794E-02 Hb(Abramov) 0.1424010E-02 Ex_ueg -0.7335505E-03 Ec_ueg -0.1725981E-03 Delta_ex -0.1130202E-02 Delta_ec 0.6456299E-03 Delta_et -0.3659934E-02 Pxc 0.4250049E+01 Qxc -0.1750541E+01 3,+1 67 3 +1 0.699498 1.285622 2.270179 Rho 0.2630105E-01 |GRAD(Rho)| 0.2838381E-16 GRAD(Rho)x -0.2440648E-16 GRAD(Rho)y 0.2496454E-17 GRAD(Rho)z 0.1427347E-16 Laplacian 0.1028829E+00 (-1/4)Del**2(Rho)) -0.2572071E-01 Diamond 0.1527151E-01 Metallicity 0.1557968E+01 Ellipticity -0.6649365E+01 Gb(Abramov) 0.2382582E-01 Vb(Abramov) -0.2193092E-01 Hb(Abramov) 0.1894896E-02 Ex_ueg -0.5776735E-02 Ec_ueg -0.1154440E-02 Delta_ex -0.6571662E-02 Delta_ec 0.1898434E-02 Delta_et -0.1693644E-01 Pxc 0.5003926E+01 Qxc -0.3461623E+01 3,+1 68 3 -1 -1.527016 2.072965 2.729886 Rho 0.1381913E+00 |GRAD(Rho)| 0.2285102E-13 GRAD(Rho)x -0.1801409E-13 GRAD(Rho)y -0.4495800E-14 GRAD(Rho)z -0.1332102E-13 Laplacian 0.5408551E+00 (-1/4)Del**2(Rho)) -0.1352138E+00 Diamond 0.9846644E+00 Metallicity 0.4706163E+01 Ellipticity 0.6943627E-01 Gb(Abramov) 0.1961989E+00 Vb(Abramov) -0.2571839E+00 Hb(Abramov) -0.6098508E-01 Ex_ueg -0.5276665E-01 Ec_ueg -0.7691930E-02 Delta_ex -0.5683478E-01 Delta_ec 0.1383175E-01 Delta_et -0.1815891E+00 Pxc 0.6860001E+01 Qxc -0.4109007E+01 3,-1 69 3 +1 -0.024923 2.974202 0.225089 Rho 0.5716987E-02 |GRAD(Rho)| 0.3983759E-17 GRAD(Rho)x -0.2424833E-17 GRAD(Rho)y -0.9986869E-18 GRAD(Rho)z -0.2998857E-17 Laplacian 0.2369034E-01 (-1/4)Del**2(Rho)) -0.5922586E-02 Diamond 0.6911737E-03 Metallicity 0.5316844E+00 Ellipticity -0.4939778E+01 Gb(Abramov) 0.4473215E-02 Vb(Abramov) -0.3023844E-02 Hb(Abramov) 0.1449371E-02 Ex_ueg -0.7549903E-03 Ec_ueg -0.1778970E-03 Delta_ex -0.1232025E-02 Delta_ec 0.7870535E-03 Delta_et -0.4433317E-02 Pxc 0.4243974E+01 Qxc -0.1565363E+01 3,+1 70 3 +1 -0.034736 2.052872 2.875293 Rho 0.1200041E-01 |GRAD(Rho)| 0.6460924E-16 GRAD(Rho)x -0.7838235E-17 GRAD(Rho)y 0.6273700E-16 GRAD(Rho)z -0.1330357E-16 Laplacian 0.5609966E-01 (-1/4)Del**2(Rho)) -0.1402491E-01 Diamond 0.1874668E-02 Metallicity 0.7726450E+00 Ellipticity -0.1164974E+01 Gb(Abramov) 0.1115599E-01 Vb(Abramov) -0.8287065E-02 Hb(Abramov) 0.2868925E-02 Ex_ueg -0.2029146E-02 Ec_ueg -0.4595881E-03 Delta_ex -0.2649683E-02 Delta_ec 0.5355488E-03 Delta_et -0.4163781E-02 Pxc 0.4415141E+01 Qxc -0.4947603E+01 3,+1 71 3 +1 1.492176 0.425034 -0.821616 Rho 0.5944999E-02 |GRAD(Rho)| 0.7600480E-17 GRAD(Rho)x -0.4487522E-17 GRAD(Rho)y -0.5351717E-17 GRAD(Rho)z 0.2998094E-17 Laplacian 0.2298198E-01 (-1/4)Del**2(Rho)) -0.5745495E-02 Diamond 0.3960099E-03 Metallicity 0.5849859E+00 Ellipticity -0.1380154E+01 Gb(Abramov) 0.4390502E-02 Vb(Abramov) -0.3035509E-02 Hb(Abramov) 0.1354993E-02 Ex_ueg -0.7954033E-03 Ec_ueg -0.1878039E-03 Delta_ex -0.9752262E-03 Delta_ec 0.3545715E-03 Delta_et -0.2173985E-02 Pxc 0.4235286E+01 Qxc -0.2750436E+01 3,+1 72 3 -1 -0.118033 0.412931 2.405223 Rho 0.5903245E-01 |GRAD(Rho)| 0.1649905E-15 GRAD(Rho)x -0.5551375E-17 GRAD(Rho)y -0.7809220E-16 GRAD(Rho)z 0.1452331E-15 Laplacian 0.2242916E+00 (-1/4)Del**2(Rho)) -0.5607289E-01 Diamond 0.1414699E+00 Metallicity 0.2749697E+01 Ellipticity 0.2054840E-01 Gb(Abramov) 0.6307917E-01 Vb(Abramov) -0.7008545E-01 Hb(Abramov) -0.7006282E-02 Ex_ueg -0.1697616E-01 Ec_ueg -0.2919921E-02 Delta_ex -0.1921971E-01 Delta_ec 0.6611213E-02 Delta_et -0.7273217E-01 Pxc 0.5813910E+01 Qxc -0.2907138E+01 3,-1 73 3 -1 -1.304883 -0.988982 1.634939 Rho 0.6351059E-02 |GRAD(Rho)| 0.2842434E-15 GRAD(Rho)x 0.1767967E-15 GRAD(Rho)y 0.1781792E-15 GRAD(Rho)z -0.1333770E-15 Laplacian 0.2290106E-01 (-1/4)Del**2(Rho)) -0.5725266E-02 Diamond 0.7903001E-03 Metallicity 0.6553920E+00 Ellipticity 0.3960897E+01 Gb(Abramov) 0.4442226E-02 Vb(Abramov) -0.3159186E-02 Hb(Abramov) 0.1283040E-02 Ex_ueg -0.8686535E-03 Ec_ueg -0.2055098E-03 Delta_ex -0.1229515E-02 Delta_ec 0.7856401E-03 Delta_et -0.4558430E-02 Pxc 0.4226822E+01 Qxc -0.1564985E+01 3,-1 74 3 -1 -0.824267 -0.624751 -3.415899 Rho 0.2165081E+00 |GRAD(Rho)| 0.2577033E-14 GRAD(Rho)x 0.2049359E-14 GRAD(Rho)y 0.1476683E-14 GRAD(Rho)z -0.5105237E-15 Laplacian 0.8330440E+00 (-1/4)Del**2(Rho)) -0.2082610E+00 Diamond 0.2582035E+01 Metallicity 0.6457565E+01 Ellipticity 0.7855688E-02 Gb(Abramov) 0.3629838E+00 Vb(Abramov) -0.5177067E+00 Hb(Abramov) -0.1547228E+00 Ex_ueg -0.9601754E-01 Ec_ueg -0.1283032E-01 Delta_ex -0.9786556E-01 Delta_ec 0.1873332E-01 Delta_et -0.2573475E+00 Pxc 0.7483642E+01 Qxc -0.5224145E+01 3,-1 75 3 -1 -0.856515 -0.601749 3.361828 Rho 0.2264066E+00 |GRAD(Rho)| 0.3289347E-15 GRAD(Rho)x -0.2419397E-15 GRAD(Rho)y -0.1623051E-15 GRAD(Rho)z -0.1527099E-15 Laplacian 0.8896078E+00 (-1/4)Del**2(Rho)) -0.2224019E+00 Diamond 0.2894848E+01 Metallicity 0.6514729E+01 Ellipticity 0.1013373E-01 Gb(Abramov) 0.3897494E+00 Vb(Abramov) -0.5570968E+00 Hb(Abramov) -0.1673474E+00 Ex_ueg -0.1019148E+00 Ec_ueg -0.1350450E-01 Delta_ex -0.1056436E+00 Delta_ec 0.1959724E-01 Delta_et -0.2691857E+00 Pxc 0.7546725E+01 Qxc -0.5390737E+01 3,-1 76 3 -1 -0.781743 3.048839 2.015924 Rho 0.1447183E+00 |GRAD(Rho)| 0.1100092E-12 GRAD(Rho)x -0.1027209E-12 GRAD(Rho)y -0.3802725E-13 GRAD(Rho)z -0.1021609E-13 Laplacian 0.5832487E+00 (-1/4)Del**2(Rho)) -0.1458122E+00 Diamond 0.1114292E+01 Metallicity 0.4713010E+01 Ellipticity 0.6625355E-01 Gb(Abramov) 0.2117438E+00 Vb(Abramov) -0.2776755E+00 Hb(Abramov) -0.6593164E-01 Ex_ueg -0.5611551E-01 Ec_ueg -0.8106269E-02 Delta_ex -0.6190070E-01 Delta_ec 0.1459702E-01 Delta_et -0.1925985E+00 Pxc 0.6922482E+01 Qxc -0.4240639E+01 3,-1 77 3 -1 -2.413683 1.947252 1.614091 Rho 0.1251182E+00 |GRAD(Rho)| 0.1261842E-15 GRAD(Rho)x -0.9278060E-16 GRAD(Rho)y -0.6891460E-16 GRAD(Rho)z 0.5064579E-16 Laplacian 0.4647105E+00 (-1/4)Del**2(Rho)) -0.1161776E+00 Diamond 0.7605942E+00 Metallicity 0.4641214E+01 Ellipticity 0.1102363E+00 Gb(Abramov) 0.1673193E+00 Vb(Abramov) -0.2184609E+00 Hb(Abramov) -0.5114166E-01 Ex_ueg -0.4621814E-01 Ec_ueg -0.6870310E-02 Delta_ex -0.4779646E-01 Delta_ec 0.1239399E-01 Delta_et -0.1605742E+00 Pxc 0.6727228E+01 Qxc -0.3856422E+01 3,-1 78 3 -1 -0.920088 -0.712041 0.001444 Rho 0.2073799E+00 |GRAD(Rho)| 0.3326439E-15 GRAD(Rho)x 0.2636780E-15 GRAD(Rho)y 0.1908196E-15 GRAD(Rho)z -0.6865710E-16 Laplacian 0.6024885E+00 (-1/4)Del**2(Rho)) -0.1506221E+00 Diamond 0.1731715E+01 Metallicity 0.8310149E+01 Ellipticity 0.1879559E-02 Gb(Abramov) 0.3090301E+00 Vb(Abramov) -0.4674381E+00 Hb(Abramov) -0.1584080E+00 Ex_ueg -0.9065823E-01 Ec_ueg -0.1221340E-01 Delta_ex -0.6972997E-01 Delta_ec 0.1323590E-01 Delta_et -0.1795804E+00 Pxc 0.7422850E+01 Qxc -0.5268246E+01 3,-1 79 3 -1 -0.024368 2.973217 0.117003 Rho 0.5721973E-02 |GRAD(Rho)| 0.2192838E-16 GRAD(Rho)x -0.1854268E-16 GRAD(Rho)y 0.3879205E-17 GRAD(Rho)z 0.1104422E-16 Laplacian 0.2322419E-01 (-1/4)Del**2(Rho)) -0.5806047E-02 Diamond 0.7505751E-03 Metallicity 0.5431448E+00 Ellipticity 0.4374165E+01 Gb(Abramov) 0.4396285E-02 Vb(Abramov) -0.2986524E-02 Hb(Abramov) 0.1409762E-02 Ex_ueg -0.7558682E-03 Ec_ueg -0.1781133E-03 Delta_ex -0.1263998E-02 Delta_ec 0.8715728E-03 Delta_et -0.4873024E-02 Pxc 0.4243749E+01 Qxc -0.1450250E+01 3,-1 80 3 +1 1.571514 0.400739 0.838859 Rho 0.5704711E-02 |GRAD(Rho)| 0.6362610E-13 GRAD(Rho)x -0.3259207E-13 GRAD(Rho)y -0.4954970E-13 GRAD(Rho)z -0.2304048E-13 Laplacian 0.2175207E-01 (-1/4)Del**2(Rho)) -0.5438017E-02 Diamond 0.3441914E-03 Metallicity 0.5769906E+00 Ellipticity -0.1350417E+01 Gb(Abramov) 0.4148292E-02 Vb(Abramov) -0.2858567E-02 Hb(Abramov) 0.1289725E-02 Ex_ueg -0.7528295E-03 Ec_ueg -0.1773643E-03 Delta_ex -0.9059749E-03 Delta_ec 0.3213352E-03 Delta_et -0.1960053E-02 Pxc 0.4244537E+01 Qxc -0.2819408E+01 3,+1 81 3 +3 -0.037960 1.889885 2.645087 Rho 0.1174004E-01 |GRAD(Rho)| 0.9500084E-11 GRAD(Rho)x 0.8031714E-11 GRAD(Rho)y -0.3743082E-11 GRAD(Rho)z 0.3425275E-11 Laplacian 0.5369546E-01 (-1/4)Del**2(Rho)) -0.1342386E-01 Diamond 0.1161197E-02 Metallicity 0.7782604E+00 Ellipticity -0.6891463E+00 Gb(Abramov) 0.1069045E-01 Vb(Abramov) -0.7957042E-02 Hb(Abramov) 0.2733411E-02 Ex_ueg -0.1970658E-02 Ec_ueg -0.4475817E-03 Delta_ex -0.2348437E-02 Delta_ec 0.2046556E-03 Delta_et -0.1909054E-02 Pxc 0.4402900E+01 Qxc -0.1147507E+02 3,+3 82 3 +3 -0.028545 2.173859 -0.028991 Rho 0.4054043E-02 |GRAD(Rho)| 0.2552557E-14 GRAD(Rho)x 0.2987459E-15 GRAD(Rho)y -0.1873917E-14 GRAD(Rho)z 0.1707258E-14 Laplacian 0.1652230E-01 (-1/4)Del**2(Rho)) -0.4130576E-02 Diamond 0.1084095E-03 Metallicity 0.4298891E+00 Ellipticity -0.3435104E+00 Gb(Abramov) 0.3049666E-02 Vb(Abramov) -0.1968755E-02 Hb(Abramov) 0.1080910E-02 Ex_ueg -0.4774224E-03 Ec_ueg -0.1064343E-03 Delta_ex -0.5655309E-03 Delta_ec 0.1205599E-03 Delta_et -0.7791731E-03 Pxc 0.4485606E+01 Qxc -0.4690872E+01 3,+3 83 3 -1 0.033443 -0.080500 -4.489004 Rho 0.2110677E+00 |GRAD(Rho)| 0.3194629E-15 GRAD(Rho)x 0.1294266E-16 GRAD(Rho)y -0.1879058E-16 GRAD(Rho)z -0.3186470E-15 Laplacian 0.7858601E+00 (-1/4)Del**2(Rho)) -0.1964650E+00 Diamond 0.2382905E+01 Metallicity 0.6561014E+01 Ellipticity 0.1769426E-01 Gb(Abramov) 0.3458116E+00 Vb(Abramov) -0.4951583E+00 Hb(Abramov) -0.1493466E+00 Ex_ueg -0.9281414E-01 Ec_ueg -0.1246208E-01 Delta_ex -0.9184751E-01 Delta_ec 0.1803178E-01 Delta_et -0.2482162E+00 Pxc 0.7447723E+01 Qxc -0.5093648E+01 3,-1 84 3 -1 -0.123684 0.384983 -2.426565 Rho 0.5224090E-01 |GRAD(Rho)| 0.5092714E-13 GRAD(Rho)x -0.7840186E-15 GRAD(Rho)y -0.1820544E-13 GRAD(Rho)z -0.4755545E-13 Laplacian 0.2002028E+00 (-1/4)Del**2(Rho)) -0.5005069E-01 Diamond 0.1092014E+00 Metallicity 0.2512817E+01 Ellipticity 0.2197453E-01 Gb(Abramov) 0.5432850E-01 Vb(Abramov) -0.5860631E-01 Hb(Abramov) -0.4277808E-02 Ex_ueg -0.1442334E-01 Ec_ueg -0.2539112E-02 Delta_ex -0.1672258E-01 Delta_ec 0.6070723E-02 Delta_et -0.6478368E-01 Pxc 0.5680467E+01 Qxc -0.2754628E+01 3,-1 85 3 -1 -0.203536 0.268134 -0.666964 Rho 0.1633230E+00 |GRAD(Rho)| 0.3798065E-15 GRAD(Rho)x 0.3968180E-16 GRAD(Rho)y 0.3174544E-15 GRAD(Rho)z -0.2046974E-15 Laplacian 0.3878443E+00 (-1/4)Del**2(Rho)) -0.9696108E-01 Diamond 0.8911544E+00 Metallicity 0.8670310E+01 Ellipticity 0.3555922E-02 Gb(Abramov) 0.2047545E+00 Vb(Abramov) -0.3125479E+00 Hb(Abramov) -0.1077934E+00 Ex_ueg -0.6593482E-01 Ec_ueg -0.9301762E-02 Delta_ex -0.4271956E-01 Delta_ec 0.9959364E-02 Delta_et -0.1349249E+00 Pxc 0.7088423E+01 Qxc -0.4289386E+01 3,-1 86 3 -1 -0.180935 0.271688 0.661786 Rho 0.1606319E+00 |GRAD(Rho)| 0.3322599E-12 GRAD(Rho)x -0.4216896E-13 GRAD(Rho)y -0.2034570E-12 GRAD(Rho)z -0.2592752E-12 Laplacian 0.3777569E+00 (-1/4)Del**2(Rho)) -0.9443923E-01 Diamond 0.8501811E+00 Metallicity 0.8658719E+01 Ellipticity 0.9707695E-02 Gb(Abramov) 0.1992466E+00 Vb(Abramov) -0.3040540E+00 Hb(Abramov) -0.1048074E+00 Ex_ueg -0.6449025E-01 Ec_ueg -0.9127545E-02 Delta_ex -0.4143241E-01 Delta_ec 0.9730231E-02 Delta_et -0.1315011E+00 Pxc 0.7065454E+01 Qxc -0.4258111E+01 3,-1 87 3 -1 0.620610 0.817504 3.465060 Rho 0.9152695E-01 |GRAD(Rho)| 0.3674711E-15 GRAD(Rho)x -0.2671847E-15 GRAD(Rho)y -0.2520906E-15 GRAD(Rho)z -0.9884451E-17 Laplacian 0.3704432E+00 (-1/4)Del**2(Rho)) -0.9261079E-01 Diamond 0.4105574E+00 Metallicity 0.3457853E+01 Ellipticity 0.2095190E-01 Gb(Abramov) 0.1151130E+00 Vb(Abramov) -0.1376151E+00 Hb(Abramov) -0.2250216E-01 Ex_ueg -0.3046378E-01 Ec_ueg -0.4814710E-02 Delta_ex -0.3530175E-01 Delta_ec 0.1041176E-01 Delta_et -0.1268969E+00 Pxc 0.6327230E+01 Qxc -0.3390565E+01 3,-1 88 3 -1 -0.032296 -0.059009 4.478646 Rho 0.2219012E+00 |GRAD(Rho)| 0.1190593E-14 GRAD(Rho)x 0.1608956E-15 GRAD(Rho)y -0.9393257E-16 GRAD(Rho)z 0.1175926E-14 Laplacian 0.8346395E+00 (-1/4)Del**2(Rho)) -0.2086599E+00 Diamond 0.2682119E+01 Metallicity 0.6715013E+01 Ellipticity 0.2164881E-01 Gb(Abramov) 0.3726322E+00 Vb(Abramov) -0.5366045E+00 Hb(Abramov) -0.1639723E+00 Ex_ueg -0.9921968E-01 Ec_ueg -0.1319697E-01 Delta_ex -0.9878275E-01 Delta_ec 0.1882137E-01 Delta_et -0.2596353E+00 Pxc 0.7518367E+01 Qxc -0.5248435E+01 3,-1 89 3 +1 0.694573 -0.661537 -1.511878 Rho 0.8916171E-02 |GRAD(Rho)| 0.9912616E-13 GRAD(Rho)x 0.4236066E-13 GRAD(Rho)y -0.5893874E-13 GRAD(Rho)z -0.6751145E-13 Laplacian 0.3561102E-01 (-1/4)Del**2(Rho)) -0.8902756E-02 Diamond 0.9851645E-03 Metallicity 0.7418670E+00 Ellipticity -0.1414207E+01 Gb(Abramov) 0.7035947E-02 Vb(Abramov) -0.5169139E-02 Hb(Abramov) 0.1866808E-02 Ex_ueg -0.1365493E-02 Ec_ueg -0.3191486E-03 Delta_ex -0.1634980E-02 Delta_ec 0.4889069E-03 Delta_et -0.3382583E-02 Pxc 0.4278551E+01 Qxc -0.3344154E+01 3,+1 90 3 +1 0.625957 1.610504 -0.033919 Rho 0.6283610E-02 |GRAD(Rho)| 0.8233645E-17 GRAD(Rho)x -0.2466469E-17 GRAD(Rho)y -0.7711524E-17 GRAD(Rho)z -0.1497280E-17 Laplacian 0.2466346E-01 (-1/4)Del**2(Rho)) -0.6165865E-02 Diamond 0.4505973E-03 Metallicity 0.5978256E+00 Ellipticity -0.1368201E+01 Gb(Abramov) 0.4724929E-02 Vb(Abramov) -0.3283992E-02 Hb(Abramov) 0.1440936E-02 Ex_ueg -0.8563751E-03 Ec_ueg -0.2025632E-03 Delta_ex -0.1055477E-02 Delta_ec 0.3713236E-03 Delta_et -0.2318092E-02 Pxc 0.4227693E+01 Qxc -0.2842472E+01 3,+1 91 3 +3 1.620801 -0.004753 -1.560431 Rho 0.3897724E-02 |GRAD(Rho)| 0.1067560E-16 GRAD(Rho)x 0.8616500E-17 GRAD(Rho)y 0.6296816E-17 GRAD(Rho)z -0.2727726E-18 Laplacian 0.1594763E-01 (-1/4)Del**2(Rho)) -0.3986907E-02 Diamond 0.1147968E-03 Metallicity 0.4171275E+00 Ellipticity -0.2116090E+00 Gb(Abramov) 0.2935113E-02 Vb(Abramov) -0.1883319E-02 Hb(Abramov) 0.1051794E-02 Ex_ueg -0.4530365E-03 Ec_ueg -0.9979020E-04 Delta_ex -0.5604908E-03 Delta_ec 0.1524098E-03 Delta_et -0.9121595E-03 Pxc 0.4539889E+01 Qxc -0.3677524E+01 3,+3 92 3 +1 0.704694 -0.651148 1.512145 Rho 0.9323632E-02 |GRAD(Rho)| 0.8173712E-17 GRAD(Rho)x 0.4527308E-17 GRAD(Rho)y -0.6315281E-17 GRAD(Rho)z 0.2535798E-17 Laplacian 0.3763256E-01 (-1/4)Del**2(Rho)) -0.9408140E-02 Diamond 0.1064197E-02 Metallicity 0.7562951E+00 Ellipticity -0.1380228E+01 Gb(Abramov) 0.7457982E-02 Vb(Abramov) -0.5507823E-02 Hb(Abramov) 0.1950158E-02 Ex_ueg -0.1449323E-02 Ec_ueg -0.3374726E-03 Delta_ex -0.1730504E-02 Delta_ec 0.4860723E-03 Delta_et -0.3426225E-02 Pxc 0.4294640E+01 Qxc -0.3560178E+01 3,+1 93 3 +3 1.676172 -0.023491 1.545739 Rho 0.3932815E-02 |GRAD(Rho)| 0.4013988E-17 GRAD(Rho)x 0.3181008E-17 GRAD(Rho)y -0.1476941E-17 GRAD(Rho)z -0.1952417E-17 Laplacian 0.1611262E-01 (-1/4)Del**2(Rho)) -0.4028154E-02 Diamond 0.1118447E-03 Metallicity 0.4190697E+00 Ellipticity -0.1802456E+00 Gb(Abramov) 0.2966782E-02 Vb(Abramov) -0.1905410E-02 Hb(Abramov) 0.1061372E-02 Ex_ueg -0.4584828E-03 Ec_ueg -0.1012806E-03 Delta_ex -0.5604570E-03 Delta_ec 0.1413004E-03 Delta_et -0.8647671E-03 Pxc 0.4526859E+01 Qxc -0.3966421E+01 3,+3 94 3 +1 1.995959 0.122816 -2.128233 Rho 0.4689630E-02 |GRAD(Rho)| 0.9278388E-17 GRAD(Rho)x -0.5428232E-17 GRAD(Rho)y -0.7029466E-17 GRAD(Rho)z -0.2685031E-17 Laplacian 0.1909425E-01 (-1/4)Del**2(Rho)) -0.4773563E-02 Diamond 0.4229670E-03 Metallicity 0.4741781E+00 Ellipticity -0.3393841E+01 Gb(Abramov) 0.3559628E-02 Vb(Abramov) -0.2345694E-02 Hb(Abramov) 0.1213934E-02 Ex_ueg -0.5797443E-03 Ec_ueg -0.1335808E-03 Delta_ex -0.9523373E-03 Delta_ec 0.6273278E-03 Delta_et -0.3331327E-02 Pxc 0.4340025E+01 Qxc -0.1518086E+01 3,+1 95 3 -1 0.614008 -0.646286 -3.188965 Rho 0.1389504E+00 |GRAD(Rho)| 0.1223003E-14 GRAD(Rho)x -0.3671244E-15 GRAD(Rho)y -0.1159148E-14 GRAD(Rho)z 0.1316560E-15 Laplacian 0.5670272E+00 (-1/4)Del**2(Rho)) -0.1417568E+00 Diamond 0.1039817E+01 Metallicity 0.4530113E+01 Ellipticity 0.1036112E-01 Gb(Abramov) 0.2015336E+00 Vb(Abramov) -0.2613104E+00 Hb(Abramov) -0.5977678E-01 Ex_ueg -0.5315346E-01 Ec_ueg -0.7739978E-02 Delta_ex -0.5967226E-01 Delta_ec 0.1449525E-01 Delta_et -0.1904839E+00 Pxc 0.6867391E+01 Qxc -0.4116678E+01 3,-1 96 3 -1 0.471620 -0.675796 0.001641 Rho 0.1582536E+00 |GRAD(Rho)| 0.3498876E-15 GRAD(Rho)x 0.3469447E-15 GRAD(Rho)y -0.1734723E-17 GRAD(Rho)z -0.4525189E-16 Laplacian 0.3681052E+00 (-1/4)Del**2(Rho)) -0.9202629E-01 Diamond 0.8142785E+00 Metallicity 0.8667571E+01 Ellipticity 0.2781616E-02 Gb(Abramov) 0.1942916E+00 Vb(Abramov) -0.2965569E+00 Hb(Abramov) -0.1022653E+00 Ex_ueg -0.6322031E-01 Ec_ueg -0.8973941E-02 Delta_ex -0.4023071E-01 Delta_ec 0.9525683E-02 Delta_et -0.1284956E+00 Pxc 0.7044877E+01 Qxc -0.4223393E+01 3,-1 97 3 -1 0.593450 -0.621763 3.182675 Rho 0.1386930E+00 |GRAD(Rho)| 0.8341680E-14 GRAD(Rho)x 0.2727405E-14 GRAD(Rho)y 0.7811338E-14 GRAD(Rho)z 0.1062017E-14 Laplacian 0.5721531E+00 (-1/4)Del**2(Rho)) -0.1430383E+00 Diamond 0.1062225E+01 Metallicity 0.4475675E+01 Ellipticity 0.5949959E-02 Gb(Abramov) 0.2020576E+00 Vb(Abramov) -0.2610770E+00 Hb(Abramov) -0.5901938E-01 Ex_ueg -0.5302221E-01 Ec_ueg -0.7723680E-02 Delta_ex -0.6035414E-01 Delta_ec 0.1493583E-01 Delta_et -0.1968489E+00 Pxc 0.6864889E+01 Qxc -0.4040895E+01 3,-1 98 3 -1 0.815193 3.008366 -1.983738 Rho 0.1594927E+00 |GRAD(Rho)| 0.4947072E-13 GRAD(Rho)x 0.4628020E-13 GRAD(Rho)y -0.1747504E-13 GRAD(Rho)z -0.3446442E-15 Laplacian 0.6120395E+00 (-1/4)Del**2(Rho)) -0.1530099E+00 Diamond 0.1328661E+01 Metallicity 0.5281231E+01 Ellipticity 0.4799630E-01 Gb(Abramov) 0.2366867E+00 Vb(Abramov) -0.3203635E+00 Hb(Abramov) -0.8367680E-01 Ex_ueg -0.6388118E-01 Ec_ueg -0.9053929E-02 Delta_ex -0.6667067E-01 Delta_ec 0.1518532E-01 Delta_et -0.2035440E+00 Pxc 0.7055631E+01 Qxc -0.4390470E+01 3,-1 99 3 -1 0.849225 2.977813 1.999033 Rho 0.1177715E+00 |GRAD(Rho)| 0.3842579E-15 GRAD(Rho)x -0.3498585E-15 GRAD(Rho)y 0.1574397E-15 GRAD(Rho)z -0.2158409E-16 Laplacian 0.4682826E+00 (-1/4)Del**2(Rho)) -0.1170707E+00 Diamond 0.7142293E+00 Metallicity 0.4163951E+01 Ellipticity 0.1550738E-01 Gb(Abramov) 0.1592932E+00 Vb(Abramov) -0.2015157E+00 Hb(Abramov) -0.4222252E-01 Ex_ueg -0.4263557E-01 Ec_ueg -0.6413632E-02 Delta_ex -0.4749525E-01 Delta_ec 0.1270568E-01 Delta_et -0.1629527E+00 Pxc 0.6647649E+01 Qxc -0.3738111E+01 3,-1 100 3 +1 -2.541492 1.865737 -0.040522 Rho 0.1367165E-01 |GRAD(Rho)| 0.1028723E-12 GRAD(Rho)x -0.5733757E-13 GRAD(Rho)y -0.6024648E-13 GRAD(Rho)z -0.6054309E-13 Laplacian 0.6249258E-01 (-1/4)Del**2(Rho)) -0.1562315E-01 Diamond 0.3024508E-02 Metallicity 0.8619583E+00 Ellipticity -0.1412736E+01 Gb(Abramov) 0.1265985E-01 Vb(Abramov) -0.9696548E-02 Hb(Abramov) 0.2963299E-02 Ex_ueg -0.2414421E-02 Ec_ueg -0.5372778E-03 Delta_ex -0.3187005E-02 Delta_ec 0.8239300E-03 Delta_et -0.6367938E-02 Pxc 0.4493803E+01 Qxc -0.3868053E+01 3,+1 101 3 -1 1.544087 2.017320 -2.711577 Rho 0.1730898E+00 |GRAD(Rho)| 0.3104794E-11 GRAD(Rho)x 0.1368932E-11 GRAD(Rho)y 0.2137623E-11 GRAD(Rho)z 0.1787830E-11 Laplacian 0.6582010E+00 (-1/4)Del**2(Rho)) -0.1645502E+00 Diamond 0.1574601E+01 Metallicity 0.5628256E+01 Ellipticity 0.5086685E-01 Gb(Abramov) 0.2640553E+00 Vb(Abramov) -0.3635604E+00 Hb(Abramov) -0.9950507E-01 Ex_ueg -0.7124380E-01 Ec_ueg -0.9937632E-02 Delta_ex -0.7316273E-01 Delta_ec 0.1596425E-01 Delta_et -0.2159981E+00 Pxc 0.7169092E+01 Qxc -0.4582910E+01 3,-1 102 3 +1 1.772132 -2.280931 -0.135608 Rho 0.2901405E-01 |GRAD(Rho)| 0.6957361E-16 GRAD(Rho)x 0.3657721E-16 GRAD(Rho)y -0.5128818E-16 GRAD(Rho)z -0.2953163E-16 Laplacian 0.1151631E+00 (-1/4)Del**2(Rho)) -0.2879078E-01 Diamond 0.1852163E-01 Metallicity 0.1639257E+01 Ellipticity -0.4605780E+01 Gb(Abramov) 0.2705977E-01 Vb(Abramov) -0.2532876E-01 Hb(Abramov) 0.1731013E-02 Ex_ueg -0.6584603E-02 Ec_ueg -0.1292864E-02 Delta_ex -0.7457265E-02 Delta_ec 0.1959101E-02 Delta_et -0.1792600E-01 Pxc 0.5093037E+01 Qxc -0.3806473E+01 3,+1 103 3 -1 0.981451 -3.049508 1.701491 Rho 0.2254986E+00 |GRAD(Rho)| 0.1153125E-13 GRAD(Rho)x -0.2365946E-14 GRAD(Rho)y -0.9426921E-14 GRAD(Rho)z -0.6205253E-14 Laplacian 0.8797915E+00 (-1/4)Del**2(Rho)) -0.2199479E+00 Diamond 0.2852811E+01 Metallicity 0.6543447E+01 Ellipticity 0.9392543E-02 Gb(Abramov) 0.3865015E+00 Vb(Abramov) -0.5530551E+00 Hb(Abramov) -0.1665536E+00 Ex_ueg -0.1013702E+00 Ec_ueg -0.1344244E-01 Delta_ex -0.1043902E+00 Delta_ec 0.1944205E-01 Delta_et -0.2671689E+00 Pxc 0.7541057E+01 Qxc -0.5369298E+01 3,-1 104 3 -1 0.973634 -3.070761 -1.708727 Rho 0.2157527E+00 |GRAD(Rho)| 0.3481126E-14 GRAD(Rho)x 0.3267569E-14 GRAD(Rho)y 0.1195089E-14 GRAD(Rho)z -0.1139955E-15 Laplacian 0.8315170E+00 (-1/4)Del**2(Rho)) -0.2078792E+00 Diamond 0.2560772E+01 Metallicity 0.6431846E+01 Ellipticity 0.9825422E-02 Gb(Abramov) 0.3614274E+00 Vb(Abramov) -0.5149755E+00 Hb(Abramov) -0.1535481E+00 Ex_ueg -0.9557110E-01 Ec_ueg -0.1277909E-01 Delta_ex -0.9756284E-01 Delta_ec 0.1865495E-01 Delta_et -0.2559767E+00 Pxc 0.7478709E+01 Qxc -0.5229863E+01 3,-1 105 3 +3 1.462991 0.964649 0.015652 Rho 0.3525156E-02 |GRAD(Rho)| 0.1129712E-14 GRAD(Rho)x -0.9239155E-15 GRAD(Rho)y -0.6500789E-15 GRAD(Rho)z 0.5184791E-17 Laplacian 0.1374074E-01 (-1/4)Del**2(Rho)) -0.3435186E-02 Diamond 0.7140654E-04 Metallicity 0.4094808E+00 Ellipticity -0.3112093E+00 Gb(Abramov) 0.2524564E-02 Vb(Abramov) -0.1613943E-02 Hb(Abramov) 0.9106215E-03 Ex_ueg -0.3962381E-03 Ec_ueg -0.8400706E-04 Delta_ex -0.4488891E-03 Delta_ec 0.9187002E-04 Delta_et -0.5901704E-03 Pxc 0.4716724E+01 Qxc -0.4886132E+01 3,+3 106 3 -1 0.685538 0.794029 -3.474866 Rho 0.7033306E-01 |GRAD(Rho)| 0.2170966E-13 GRAD(Rho)x -0.1447401E-13 GRAD(Rho)y -0.1586189E-13 GRAD(Rho)z -0.3195713E-14 Laplacian 0.2824656E+00 (-1/4)Del**2(Rho)) -0.7061641E-01 Diamond 0.2266886E+00 Metallicity 0.2923570E+01 Ellipticity 0.1569720E-01 Gb(Abramov) 0.8148627E-01 Vb(Abramov) -0.9235613E-01 Hb(Abramov) -0.1086986E-01 Ex_ueg -0.2144196E-01 Ec_ueg -0.3566343E-02 Delta_ex -0.2533530E-01 Delta_ec 0.8344457E-02 Delta_et -0.9590886E-01 Pxc 0.6012310E+01 Qxc -0.3036183E+01 3,-1 107 3 +1 0.628531 1.163532 -2.393750 Rho 0.2225952E-01 |GRAD(Rho)| 0.1356337E-12 GRAD(Rho)x 0.1191252E-12 GRAD(Rho)y 0.1908968E-14 GRAD(Rho)z -0.6482310E-13 Laplacian 0.8735006E-01 (-1/4)Del**2(Rho)) -0.2183752E-01 Diamond 0.1123173E-01 Metallicity 0.1389556E+01 Ellipticity -0.1111956E+02 Gb(Abramov) 0.1961575E-01 Vb(Abramov) -0.1739399E-01 Hb(Abramov) 0.2221763E-02 Ex_ueg -0.4624584E-02 Ec_ueg -0.9517502E-03 Delta_ex -0.5456876E-02 Delta_ec 0.1820484E-02 Delta_et -0.1551139E-01 Pxc 0.4859031E+01 Qxc -0.2997487E+01 3,+1 108 3 +3 2.746848 -1.879585 -0.043680 Rho 0.1155844E-01 |GRAD(Rho)| 0.1351298E-16 GRAD(Rho)x 0.1378122E-17 GRAD(Rho)y 0.1320484E-16 GRAD(Rho)z 0.2516644E-17 Laplacian 0.5207821E-01 (-1/4)Del**2(Rho)) -0.1301955E-01 Diamond 0.1127300E-02 Metallicity 0.7818485E+00 Ellipticity -0.6421646E+00 Gb(Abramov) 0.1037625E-01 Vb(Abramov) -0.7732956E-02 Hb(Abramov) 0.2643298E-02 Ex_ueg -0.1930119E-02 Ec_ueg -0.4392237E-03 Delta_ex -0.2275001E-02 Delta_ec 0.2122693E-03 Delta_et -0.1940419E-02 Pxc 0.4394388E+01 Qxc -0.1071752E+02 3,+3 109 3 -1 0.832409 1.632222 1.607237 Rho 0.3341882E-01 |GRAD(Rho)| 0.2992853E-16 GRAD(Rho)x 0.2016171E-16 GRAD(Rho)y 0.1738101E-16 GRAD(Rho)z 0.1367929E-16 Laplacian 0.1229129E+00 (-1/4)Del**2(Rho)) -0.3072822E-01 Diamond 0.3412649E-01 Metallicity 0.1943871E+01 Ellipticity 0.1211998E+00 Gb(Abramov) 0.3044077E-01 Vb(Abramov) -0.3015331E-01 Hb(Abramov) 0.2874557E-03 Ex_ueg -0.7950110E-02 Ec_ueg -0.1521265E-02 Delta_ex -0.9014762E-02 Delta_ec 0.3421642E-02 Delta_et -0.3237814E-01 Pxc 0.5225987E+01 Qxc -0.2634630E+01 3,-1 110 3 -1 2.334390 -3.158027 2.318276 Rho 0.2226804E+00 |GRAD(Rho)| 0.1401210E-15 GRAD(Rho)x -0.6006480E-16 GRAD(Rho)y -0.9112719E-16 GRAD(Rho)z -0.8787459E-16 Laplacian 0.8343681E+00 (-1/4)Del**2(Rho)) -0.2085920E+00 Diamond 0.2694273E+01 Metallicity 0.6756558E+01 Ellipticity 0.2005303E-01 Gb(Abramov) 0.3739554E+00 Vb(Abramov) -0.5393187E+00 Hb(Abramov) -0.1653633E+00 Ex_ueg -0.9968453E-01 Ec_ueg -0.1325008E-01 Delta_ex -0.9885030E-01 Delta_ec 0.1881417E-01 Delta_et -0.2596557E+00 Pxc 0.7523314E+01 Qxc -0.5254036E+01 3,-1 111 3 +1 2.179282 -0.079207 2.040427 Rho 0.4885381E-02 |GRAD(Rho)| 0.1580083E-15 GRAD(Rho)x 0.9748928E-16 GRAD(Rho)y -0.9832182E-16 GRAD(Rho)z -0.7612679E-16 Laplacian 0.1963410E-01 (-1/4)Del**2(Rho)) -0.4908526E-02 Diamond 0.4686766E-03 Metallicity 0.4936655E+00 Ellipticity -0.4686468E+01 Gb(Abramov) 0.3676213E-02 Vb(Abramov) -0.2443899E-02 Hb(Abramov) 0.1232314E-02 Ex_ueg -0.6122324E-03 Ec_ueg -0.1419836E-03 Delta_ex -0.9956475E-03 Delta_ec 0.6607728E-03 Delta_et -0.3546410E-02 Pxc 0.4311993E+01 Qxc -0.1506793E+01 3,+1 112 3 -1 1.680342 2.739371 0.896440 Rho 0.1569449E+00 |GRAD(Rho)| 0.2797571E-15 GRAD(Rho)x -0.2053208E-16 GRAD(Rho)y -0.4688497E-16 GRAD(Rho)z -0.2750350E-15 Laplacian 0.6525805E+00 (-1/4)Del**2(Rho)) -0.1631451E+00 Diamond 0.1389076E+01 Metallicity 0.4821967E+01 Ellipticity 0.1327391E-01 Gb(Abramov) 0.2398768E+00 Vb(Abramov) -0.3166085E+00 Hb(Abramov) -0.7673168E-01 Ex_ueg -0.6252416E-01 Ec_ueg -0.8889557E-02 Delta_ex -0.7079936E-01 Delta_ec 0.1624967E-01 Delta_et -0.2173434E+00 Pxc 0.7033439E+01 Qxc -0.4356974E+01 3,-1 113 3 +1 2.503250 1.776511 0.050708 Rho 0.1257609E-01 |GRAD(Rho)| 0.4668241E-14 GRAD(Rho)x -0.2501351E-14 GRAD(Rho)y 0.3157033E-14 GRAD(Rho)z -0.2359845E-14 Laplacian 0.6229164E-01 (-1/4)Del**2(Rho)) -0.1557291E-01 Diamond 0.2624080E-02 Metallicity 0.7523608E+00 Ellipticity -0.1274848E+01 Gb(Abramov) 0.1233468E-01 Vb(Abramov) -0.9096452E-02 Hb(Abramov) 0.3238229E-02 Ex_ueg -0.2159961E-02 Ec_ueg -0.4862282E-03 Delta_ex -0.3089824E-02 Delta_ec 0.7902231E-03 Delta_et -0.6007266E-02 Pxc 0.4442278E+01 Qxc -0.3910065E+01 3,+1 114 3 -1 1.641616 2.769803 -0.878574 Rho 0.1097884E+00 |GRAD(Rho)| 0.1005501E-13 GRAD(Rho)x -0.5189523E-14 GRAD(Rho)y -0.4280322E-14 GRAD(Rho)z 0.7473345E-14 Laplacian 0.4541886E+00 (-1/4)Del**2(Rho)) -0.1135472E+00 Diamond 0.6286050E+00 Metallicity 0.3819186E+01 Ellipticity 0.1351230E-01 Gb(Abramov) 0.1479744E+00 Vb(Abramov) -0.1824016E+00 Hb(Abramov) -0.3442724E-01 Ex_ueg -0.3882638E-01 Ec_ueg -0.5921719E-02 Delta_ex -0.4518701E-01 Delta_ec 0.1230666E-01 Delta_et -0.1555105E+00 Pxc 0.6556606E+01 Qxc -0.3671754E+01 3,-1 115 3 -1 2.434393 -0.643051 -0.018759 Rho 0.3002013E-01 |GRAD(Rho)| 0.3008660E-15 GRAD(Rho)x 0.2864477E-15 GRAD(Rho)y 0.9015215E-16 GRAD(Rho)z 0.1845756E-16 Laplacian 0.1098788E+00 (-1/4)Del**2(Rho)) -0.2746971E-01 Diamond 0.2579895E-01 Metallicity 0.1818528E+01 Ellipticity 0.8943641E-01 Gb(Abramov) 0.2663888E-01 Vb(Abramov) -0.2580805E-01 Hb(Abramov) 0.8308297E-03 Ex_ueg -0.6890781E-02 Ec_ueg -0.1344645E-02 Delta_ex -0.7800046E-02 Delta_ec 0.2974779E-02 Delta_et -0.2734296E-01 Pxc 0.5124608E+01 Qxc -0.2622059E+01 3,-1 116 3 +1 2.358700 -1.344792 -0.737271 Rho 0.2156160E-01 |GRAD(Rho)| 0.3869440E-15 GRAD(Rho)x 0.1888741E-15 GRAD(Rho)y -0.2478816E-16 GRAD(Rho)z 0.3368052E-15 Laplacian 0.8153706E-01 (-1/4)Del**2(Rho)) -0.2038426E-01 Diamond 0.9032075E-02 Metallicity 0.1411648E+01 Ellipticity -0.3973394E+01 Gb(Abramov) 0.1838541E-01 Vb(Abramov) -0.1638656E-01 Hb(Abramov) 0.1998855E-02 Ex_ueg -0.4432271E-02 Ec_ueg -0.9172048E-03 Delta_ex -0.4919533E-02 Delta_ec 0.1462040E-02 Delta_et -0.1241621E-01 Pxc 0.4832368E+01 Qxc -0.3364842E+01 3,+1 117 3 -1 2.721254 -1.964827 1.500424 Rho 0.8764896E-01 |GRAD(Rho)| 0.1210743E-15 GRAD(Rho)x 0.1088844E-15 GRAD(Rho)y -0.4820634E-16 GRAD(Rho)z -0.2189326E-16 Laplacian 0.3533499E+00 (-1/4)Del**2(Rho)) -0.8833748E-01 Diamond 0.3708399E+00 Metallicity 0.3372765E+01 Ellipticity 0.1663697E-01 Gb(Abramov) 0.1085486E+00 Vb(Abramov) -0.1287597E+00 Hb(Abramov) -0.2021110E-01 Ex_ueg -0.2875505E-01 Ec_ueg -0.4583156E-02 Delta_ex -0.3332269E-01 Delta_ec 0.9994655E-02 Delta_et -0.1206825E+00 Pxc 0.6274071E+01 Qxc -0.3334051E+01 3,-1 118 3 +1 2.448509 -1.128598 0.548670 Rho 0.2423103E-01 |GRAD(Rho)| 0.2687996E-16 GRAD(Rho)x -0.1936633E-16 GRAD(Rho)y -0.1836346E-16 GRAD(Rho)z -0.3203195E-17 Laplacian 0.9272673E-01 (-1/4)Del**2(Rho)) -0.2318168E-01 Diamond 0.1231841E-01 Metallicity 0.1507861E+01 Ellipticity -0.6108567E+01 Gb(Abramov) 0.2128025E-01 Vb(Abramov) -0.1937882E-01 Hb(Abramov) 0.1901434E-02 Ex_ueg -0.5178623E-02 Ec_ueg -0.1050076E-02 Delta_ex -0.5798625E-02 Delta_ec 0.1715261E-02 Delta_et -0.1498944E-01 Pxc 0.4931664E+01 Qxc -0.3380607E+01 3,+1 119 3 -1 2.440057 1.789782 1.580445 Rho 0.1668807E+00 |GRAD(Rho)| 0.5785378E-15 GRAD(Rho)x -0.4968085E-15 GRAD(Rho)y 0.1102092E-15 GRAD(Rho)z -0.2752112E-15 Laplacian 0.6924969E+00 (-1/4)Del**2(Rho)) -0.1731242E+00 Diamond 0.1591610E+01 Metallicity 0.5033523E+01 Ellipticity 0.2568913E-01 Gb(Abramov) 0.2606536E+00 Vb(Abramov) -0.3481830E+00 Hb(Abramov) -0.8752939E-01 Ex_ueg -0.6785676E-01 Ec_ueg -0.9532737E-02 Delta_ex -0.7632686E-01 Delta_ec 0.1704964E-01 Delta_et -0.2299796E+00 Pxc 0.7118287E+01 Qxc -0.4476742E+01 3,-1 120 3 -1 2.345222 1.840520 -1.548247 Rho 0.1228174E+00 |GRAD(Rho)| 0.4913493E-13 GRAD(Rho)x -0.2022887E-13 GRAD(Rho)y 0.3895732E-13 GRAD(Rho)z -0.2207627E-13 Laplacian 0.5152895E+00 (-1/4)Del**2(Rho)) -0.1288224E+00 Diamond 0.8156307E+00 Metallicity 0.4058150E+01 Ellipticity 0.1296828E-01 Gb(Abramov) 0.1730117E+00 Vb(Abramov) -0.2172010E+00 Hb(Abramov) -0.4418930E-01 Ex_ueg -0.4508839E-01 Ec_ueg -0.6726886E-02 Delta_ex -0.5264499E-01 Delta_ec 0.1359087E-01 Delta_et -0.1751639E+00 Pxc 0.6702714E+01 Qxc -0.3873556E+01 3,-1 121 3 -1 2.313373 -3.218019 -2.310622 Rho 0.2121851E+00 |GRAD(Rho)| 0.3587692E-12 GRAD(Rho)x -0.2052289E-12 GRAD(Rho)y 0.1881757E-12 GRAD(Rho)z 0.2262440E-12 Laplacian 0.7870989E+00 (-1/4)Del**2(Rho)) -0.1967747E+00 Diamond 0.2402496E+01 Metallicity 0.6608590E+01 Ellipticity 0.1779596E-01 Gb(Abramov) 0.3479171E+00 Vb(Abramov) -0.4990594E+00 Hb(Abramov) -0.1511423E+00 Ex_ueg -0.9346988E-01 Ec_ueg -0.1253758E-01 Delta_ex -0.9212134E-01 Delta_ec 0.1804057E-01 Delta_et -0.2484509E+00 Pxc 0.7455175E+01 Qxc -0.5106342E+01 3,-1 122 3 -1 2.120094 -3.057892 -0.799638 Rho 0.1330171E+00 |GRAD(Rho)| 0.5292104E-13 GRAD(Rho)x 0.4491262E-13 GRAD(Rho)y 0.5497298E-14 GRAD(Rho)z 0.2744581E-13 Laplacian 0.5039305E+00 (-1/4)Del**2(Rho)) -0.1259826E+00 Diamond 0.8856535E+00 Metallicity 0.4739745E+01 Ellipticity 0.5451290E-01 Gb(Abramov) 0.1835093E+00 Vb(Abramov) -0.2410360E+00 Hb(Abramov) -0.5752670E-01 Ex_ueg -0.5014893E-01 Ec_ueg -0.7365396E-02 Delta_ex -0.5257463E-01 Delta_ec 0.1320212E-01 Delta_et -0.1726938E+00 Pxc 0.6808721E+01 Qxc -0.3982288E+01 3,-1 123 3 -1 2.123182 -3.029948 0.799737 Rho 0.1291132E+00 |GRAD(Rho)| 0.5394061E-15 GRAD(Rho)x 0.5778798E-16 GRAD(Rho)y 0.3390775E-15 GRAD(Rho)z -0.4155069E-15 Laplacian 0.4942237E+00 (-1/4)Del**2(Rho)) -0.1235559E+00 Diamond 0.8474268E+00 Metallicity 0.4598760E+01 Ellipticity 0.3746127E-01 Gb(Abramov) 0.1770713E+00 Vb(Abramov) -0.2305866E+00 Hb(Abramov) -0.5351536E-01 Ex_ueg -0.4819618E-01 Ec_ueg -0.7120189E-02 Delta_ex -0.5130679E-01 Delta_ec 0.1324391E-01 Delta_et -0.1727827E+00 Pxc 0.6768947E+01 Qxc -0.3873990E+01 3,-1 124 3 -1 1.515967 -1.840767 0.844271 Rho 0.5590507E-01 |GRAD(Rho)| 0.3330442E-16 GRAD(Rho)x 0.2768421E-16 GRAD(Rho)y 0.9797630E-17 GRAD(Rho)z -0.1570907E-16 Laplacian 0.2132067E+00 (-1/4)Del**2(Rho)) -0.5330168E-01 Diamond 0.1248126E+00 Metallicity 0.2641786E+01 Ellipticity 0.1936351E-01 Gb(Abramov) 0.5900306E-01 Vb(Abramov) -0.6470444E-01 Hb(Abramov) -0.5701380E-02 Ex_ueg -0.1578774E-01 Ec_ueg -0.2743794E-02 Delta_ex -0.1801552E-01 Delta_ec 0.6282351E-02 Delta_et -0.6816232E-01 Pxc 0.5753983E+01 Qxc -0.2867639E+01 3,-1 125 3 +3 0.009753 1.877072 -2.662167 Rho 0.1104072E-01 |GRAD(Rho)| 0.2036000E-16 GRAD(Rho)x -0.1568790E-16 GRAD(Rho)y 0.1135862E-16 GRAD(Rho)z -0.6277066E-17 Laplacian 0.4953547E-01 (-1/4)Del**2(Rho)) -0.1238387E-01 Diamond 0.1013902E-02 Metallicity 0.7615396E+00 Ellipticity -0.6518185E+00 Gb(Abramov) 0.9827713E-02 Vb(Abramov) -0.7271558E-02 Hb(Abramov) 0.2556155E-02 Ex_ueg -0.1815717E-02 Ec_ueg -0.4154683E-03 Delta_ex -0.2137736E-02 Delta_ec 0.2066249E-03 Delta_et -0.1867465E-02 Pxc 0.4370290E+01 Qxc -0.1034597E+02 3,+3 126 3 -1 2.734490 -2.008028 -1.529571 Rho 0.7323589E-01 |GRAD(Rho)| 0.3581573E-13 GRAD(Rho)x -0.2382348E-13 GRAD(Rho)y -0.2454258E-13 GRAD(Rho)z -0.1062401E-13 Laplacian 0.2967744E+00 (-1/4)Del**2(Rho)) -0.7419361E-01 Diamond 0.2495219E+00 Metallicity 0.2976642E+01 Ellipticity 0.1311893E-01 Gb(Abramov) 0.8627037E-01 Vb(Abramov) -0.9834714E-01 Hb(Abramov) -0.1207676E-01 Ex_ueg -0.2262995E-01 Ec_ueg -0.3734714E-02 Delta_ex -0.2684376E-01 Delta_ec 0.8666510E-02 Delta_et -0.1005299E+00 Pxc 0.6059354E+01 Qxc -0.3097413E+01 3,-1 127 3 +1 2.992114 -2.017682 -0.038566 Rho 0.1181073E-01 |GRAD(Rho)| 0.1410417E-16 GRAD(Rho)x -0.4459768E-17 GRAD(Rho)y -0.4884482E-17 GRAD(Rho)z 0.1245712E-16 Laplacian 0.5410753E-01 (-1/4)Del**2(Rho)) -0.1352688E-01 Diamond 0.1805446E-02 Metallicity 0.7800990E+00 Ellipticity -0.1189547E+01 Gb(Abramov) 0.1077664E-01 Vb(Abramov) -0.8026397E-02 Hb(Abramov) 0.2750243E-02 Ex_ueg -0.1986493E-02 Ec_ueg -0.4508385E-03 Delta_ex -0.2555258E-02 Delta_ec 0.5358387E-03 Delta_et -0.4131298E-02 Pxc 0.4406220E+01 Qxc -0.4768706E+01 3,+1 128 3 -1 3.611680 -0.823206 -0.766238 Rho 0.1841922E+00 |GRAD(Rho)| 0.2164641E-13 GRAD(Rho)x -0.4847505E-14 GRAD(Rho)y 0.2069669E-13 GRAD(Rho)z 0.4088499E-14 Laplacian 0.7113571E+00 (-1/4)Del**2(Rho)) -0.1778393E+00 Diamond 0.1842721E+01 Metallicity 0.5776228E+01 Ellipticity 0.4229288E-01 Gb(Abramov) 0.2897662E+00 Vb(Abramov) -0.4016932E+00 Hb(Abramov) -0.1119269E+00 Ex_ueg -0.7740104E-01 Ec_ueg -0.1066718E-01 Delta_ex -0.8038740E-01 Delta_ec 0.1709509E-01 Delta_et -0.2331790E+00 Pxc 0.7255999E+01 Qxc -0.4702369E+01 3,-1 129 3 -1 3.587212 -0.811868 0.683182 Rho 0.1727206E+00 |GRAD(Rho)| 0.4133923E-14 GRAD(Rho)x 0.8543615E-15 GRAD(Rho)y 0.2503369E-14 GRAD(Rho)z -0.3176875E-14 Laplacian 0.6659529E+00 (-1/4)Del**2(Rho)) -0.1664882E+00 Diamond 0.1599873E+01 Metallicity 0.5542978E+01 Ellipticity 0.3340789E-01 Gb(Abramov) 0.2647989E+00 Vb(Abramov) -0.3631096E+00 Hb(Abramov) -0.9831068E-01 Ex_ueg -0.7104124E-01 Ec_ueg -0.9913492E-02 Delta_ex -0.7407397E-01 Delta_ec 0.1632054E-01 Delta_et -0.2212194E+00 Pxc 0.7166116E+01 Qxc -0.4538697E+01 3,-1 130 3 -1 3.270684 0.571599 -0.676498 Rho 0.1430546E+00 |GRAD(Rho)| 0.2522122E-15 GRAD(Rho)x -0.1010883E-15 GRAD(Rho)y 0.1632402E-15 GRAD(Rho)z -0.1635383E-15 Laplacian 0.6000648E+00 (-1/4)Del**2(Rho)) -0.1500162E+00 Diamond 0.1146456E+01 Metallicity 0.4493501E+01 Ellipticity 0.1180424E-01 Gb(Abramov) 0.2123605E+00 Vb(Abramov) -0.2747047E+00 Hb(Abramov) -0.6234427E-01 Ex_ueg -0.5525704E-01 Ec_ueg -0.8000403E-02 Delta_ex -0.6367301E-01 Delta_ec 0.1536128E-01 Delta_et -0.2030137E+00 Pxc 0.6906782E+01 Qxc -0.4145034E+01 3,-1 131 3 -1 3.318212 0.561176 0.679875 Rho 0.1094863E+00 |GRAD(Rho)| 0.2572546E-12 GRAD(Rho)x -0.8017531E-13 GRAD(Rho)y 0.1658309E-12 GRAD(Rho)z 0.1795883E-12 Laplacian 0.4589279E+00 (-1/4)Del**2(Rho)) -0.1147320E+00 Diamond 0.6407939E+00 Metallicity 0.3762427E+01 Ellipticity 0.1203387E-01 Gb(Abramov) 0.1484331E+00 Vb(Abramov) -0.1821342E+00 Hb(Abramov) -0.3370112E-01 Ex_ueg -0.3868399E-01 Ec_ueg -0.5903194E-02 Delta_ex -0.4574604E-01 Delta_ec 0.1265218E-01 Delta_et -0.1600948E+00 Pxc 0.6553060E+01 Qxc -0.3615665E+01 3,-1 132 3 -1 4.598656 0.080600 -0.050545 Rho 0.2273411E+00 |GRAD(Rho)| 0.1594801E-10 GRAD(Rho)x 0.1549915E-10 GRAD(Rho)y 0.3756455E-11 GRAD(Rho)z 0.6598606E-13 Laplacian 0.8222924E+00 (-1/4)Del**2(Rho)) -0.2055731E+00 Diamond 0.2738820E+01 Metallicity 0.7096597E+01 Ellipticity 0.2482517E-02 Gb(Abramov) 0.3801936E+00 Vb(Abramov) -0.5548141E+00 Hb(Abramov) -0.1746205E+00 Ex_ueg -0.1024760E+00 Ec_ueg -0.1356843E-01 Delta_ex -0.9803896E-01 Delta_ec 0.1860058E-01 Delta_et -0.2576731E+00 Pxc 0.7552534E+01 Qxc -0.5270747E+01 3,-1 133 3 -1 -2.493216 1.836741 -1.607059 Rho 0.2016586E+00 |GRAD(Rho)| 0.5304021E-15 GRAD(Rho)x -0.2336998E-15 GRAD(Rho)y -0.3728029E-15 GRAD(Rho)z 0.2961905E-15 Laplacian 0.7744796E+00 (-1/4)Del**2(Rho)) -0.1936199E+00 Diamond 0.2203371E+01 Metallicity 0.6170181E+01 Ellipticity 0.1984370E-01 Gb(Abramov) 0.3281916E+00 Vb(Abramov) -0.4627632E+00 Hb(Abramov) -0.1345717E+00 Ex_ueg -0.8733885E-01 Ec_ueg -0.1182909E-01 Delta_ex -0.8933212E-01 Delta_ec 0.1776038E-01 Delta_et -0.2428441E+00 Pxc 0.7383397E+01 Qxc -0.5029854E+01 3,-1 134 3 -1 -1.668978 2.827924 0.907376 Rho 0.1382895E+00 |GRAD(Rho)| 0.9799526E-16 GRAD(Rho)x 0.4357985E-16 GRAD(Rho)y -0.7402390E-16 GRAD(Rho)z 0.4716279E-16 Laplacian 0.5666579E+00 (-1/4)Del**2(Rho)) -0.1416645E+00 Diamond 0.1024205E+01 Metallicity 0.4497184E+01 Ellipticity 0.2501234E-01 Gb(Abramov) 0.2006249E+00 Vb(Abramov) -0.2595852E+00 Hb(Abramov) -0.5896038E-01 Ex_ueg -0.5281661E-01 Ec_ueg -0.7698138E-02 Delta_ex -0.5946422E-01 Delta_ec 0.1432432E-01 Delta_et -0.1877343E+00 Pxc 0.6860958E+01 Qxc -0.4151278E+01 3,-1 135 3 -1 0.765732 1.671452 -1.633666 Rho 0.2900891E-01 |GRAD(Rho)| 0.2031548E-12 GRAD(Rho)x -0.6711566E-13 GRAD(Rho)y -0.1836596E-12 GRAD(Rho)z 0.5510483E-13 Laplacian 0.1141733E+00 (-1/4)Del**2(Rho)) -0.2854332E-01 Diamond 0.2734933E-01 Metallicity 0.1652980E+01 Ellipticity 0.4845780E-01 Gb(Abramov) 0.2689247E-01 Vb(Abramov) -0.2524163E-01 Hb(Abramov) 0.1650849E-02 Ex_ueg -0.6583047E-02 Ec_ueg -0.1292600E-02 Delta_ex -0.8193675E-02 Delta_ec 0.3372125E-02 Delta_et -0.3068586E-01 Pxc 0.5092873E+01 Qxc -0.2429826E+01 3,-1 136 3 -1 -0.730959 0.818481 -3.520019 Rho 0.1124396E+00 |GRAD(Rho)| 0.3300593E-12 GRAD(Rho)x 0.1938257E-12 GRAD(Rho)y -0.2668716E-12 GRAD(Rho)z -0.1225920E-13 Laplacian 0.4252229E+00 (-1/4)Del**2(Rho)) -0.1063057E+00 Diamond 0.6130132E+00 Metallicity 0.4244849E+01 Ellipticity 0.3748864E-01 Gb(Abramov) 0.1460791E+00 Vb(Abramov) -0.1858525E+00 Hb(Abramov) -0.3977338E-01 Ex_ueg -0.4008153E-01 Ec_ueg -0.6084574E-02 Delta_ex -0.4265213E-01 Delta_ec 0.1165092E-01 Delta_et -0.1481574E+00 Pxc 0.6587401E+01 Qxc -0.3660839E+01 3,-1 137 3 -1 -0.796697 0.844817 3.492864 Rho 0.1213606E+00 |GRAD(Rho)| 0.3213988E-15 GRAD(Rho)x 0.3152521E-15 GRAD(Rho)y 0.3740497E-17 GRAD(Rho)z 0.6244454E-16 Laplacian 0.4646237E+00 (-1/4)Del**2(Rho)) -0.1161559E+00 Diamond 0.7405616E+00 Metallicity 0.4412057E+01 Ellipticity 0.3111829E-01 Gb(Abramov) 0.1628517E+00 Vb(Abramov) -0.2095475E+00 Hb(Abramov) -0.4669578E-01 Ex_ueg -0.4437671E-01 Ec_ueg -0.6636263E-02 Delta_ex -0.4753934E-01 Delta_ec 0.1265713E-01 Delta_et -0.1634218E+00 Pxc 0.6687003E+01 Qxc -0.3755934E+01 3,-1 138 3 -1 1.523446 1.977199 2.697794 Rho 0.1657878E+00 |GRAD(Rho)| 0.3679006E-15 GRAD(Rho)x -0.1885360E-15 GRAD(Rho)y -0.2855789E-15 GRAD(Rho)z 0.1350916E-15 Laplacian 0.6444967E+00 (-1/4)Del**2(Rho)) -0.1611242E+00 Diamond 0.1469688E+01 Metallicity 0.5349502E+01 Ellipticity 0.3772736E-01 Gb(Abramov) 0.2510718E+00 Vb(Abramov) -0.3410194E+00 Hb(Abramov) -0.8994763E-01 Ex_ueg -0.6726489E-01 Ec_ueg -0.9461704E-02 Delta_ex -0.7092039E-01 Delta_ec 0.1589532E-01 Delta_et -0.2142425E+00 Pxc 0.7109173E+01 Qxc -0.4461715E+01 3,-1 139 3 -1 1.518865 -1.877654 -0.838885 Rho 0.4799554E-01 |GRAD(Rho)| 0.3083038E-15 GRAD(Rho)x 0.9705134E-16 GRAD(Rho)y -0.1468548E-15 GRAD(Rho)z 0.2531125E-15 Laplacian 0.1862670E+00 (-1/4)Del**2(Rho)) -0.4656675E-01 Diamond 0.9070497E-01 Metallicity 0.2345013E+01 Ellipticity 0.2124915E-01 Gb(Abramov) 0.4924444E-01 Vb(Abramov) -0.5192213E-01 Hb(Abramov) -0.2677692E-02 Ex_ueg -0.1288209E-01 Ec_ueg -0.2304378E-02 Delta_ex -0.1523845E-01 Delta_ec 0.5664651E-02 Delta_et -0.5912412E-01 Pxc 0.5590267E+01 Qxc -0.2690095E+01 3,-1 140 3 -1 1.526157 -1.890438 -2.317829 Rho 0.1195211E+00 |GRAD(Rho)| 0.1681564E-15 GRAD(Rho)x 0.3147574E-16 GRAD(Rho)y 0.1645819E-15 GRAD(Rho)z 0.1409463E-16 Laplacian 0.4852545E+00 (-1/4)Del**2(Rho)) -0.1213136E+00 Diamond 0.7470869E+00 Metallicity 0.4118296E+01 Ellipticity 0.4074800E-02 Gb(Abramov) 0.1641433E+00 Vb(Abramov) -0.2069730E+00 Hb(Abramov) -0.4282970E-01 Ex_ueg -0.4348214E-01 Ec_ueg -0.6522045E-02 Delta_ex -0.4930482E-01 Delta_ec 0.1297028E-01 Delta_et -0.1665375E+00 Pxc 0.6666950E+01 Qxc -0.3801370E+01 3,-1 141 3 -1 1.515653 -1.845946 2.335130 Rho 0.1375659E+00 |GRAD(Rho)| 0.3335904E-15 GRAD(Rho)x 0.8517763E-17 GRAD(Rho)y -0.1473024E-15 GRAD(Rho)z -0.2991856E-15 Laplacian 0.5698842E+00 (-1/4)Del**2(Rho)) -0.1424710E+00 Diamond 0.1046887E+01 Metallicity 0.4432796E+01 Ellipticity 0.4023532E-02 Gb(Abramov) 0.2002382E+00 Vb(Abramov) -0.2580054E+00 Hb(Abramov) -0.5776716E-01 Ex_ueg -0.5244845E-01 Ec_ueg -0.7652366E-02 Delta_ex -0.5998692E-01 Delta_ec 0.1488993E-01 Delta_et -0.1959637E+00 Pxc 0.6853887E+01 Qxc -0.4028691E+01 3,-1 142 3 -1 2.356694 3.174509 2.212306 Rho 0.2279090E+00 |GRAD(Rho)| 0.5074649E-15 GRAD(Rho)x -0.2361934E-15 GRAD(Rho)y -0.4350361E-15 GRAD(Rho)z 0.1116999E-15 Laplacian 0.8276715E+00 (-1/4)Del**2(Rho)) -0.2069179E+00 Diamond 0.2761864E+01 Metallicity 0.7079855E+01 Ellipticity 0.5556292E-02 Gb(Abramov) 0.3821034E+00 Vb(Abramov) -0.5572888E+00 Hb(Abramov) -0.1751855E+00 Ex_ueg -0.1028175E+00 Ec_ueg -0.1360730E-01 Delta_ex -0.9872613E-01 Delta_ec 0.1867663E-01 Delta_et -0.2586277E+00 Pxc 0.7556053E+01 Qxc -0.5286078E+01 3,-1 143 3 -1 2.301348 3.228668 -2.206149 Rho 0.2153689E+00 |GRAD(Rho)| 0.8432704E-14 GRAD(Rho)x -0.2231559E-14 GRAD(Rho)y 0.7307902E-14 GRAD(Rho)z -0.3567242E-14 Laplacian 0.7717307E+00 (-1/4)Del**2(Rho)) -0.1929327E+00 Diamond 0.2411932E+01 Metallicity 0.6909593E+01 Ellipticity 0.1069144E-02 Gb(Abramov) 0.3508029E+00 Vb(Abramov) -0.5086730E+00 Hb(Abramov) -0.1578702E+00 Ex_ueg -0.9534454E-01 Ec_ueg -0.1275308E-01 Delta_ex -0.9075461E-01 Delta_ec 0.1776561E-01 Delta_et -0.2454777E+00 Pxc 0.7476196E+01 Qxc -0.5108442E+01 3,-1 144 3 -1 -1.721714 2.744206 -0.877444 Rho 0.1152233E+00 |GRAD(Rho)| 0.4973625E-13 GRAD(Rho)x -0.8571078E-14 GRAD(Rho)y -0.9332941E-14 GRAD(Rho)z -0.4809498E-13 Laplacian 0.4682585E+00 (-1/4)Del**2(Rho)) -0.1170646E+00 Diamond 0.6891785E+00 Metallicity 0.4015084E+01 Ellipticity 0.1062919E-01 Gb(Abramov) 0.1563805E+00 Vb(Abramov) -0.1956963E+00 Hb(Abramov) -0.3931584E-01 Ex_ueg -0.4141002E-01 Ec_ueg -0.6256113E-02 Delta_ex -0.4715563E-01 Delta_ec 0.1260580E-01 Delta_et -0.1607860E+00 Pxc 0.6619128E+01 Qxc -0.3740789E+01 3,-1 145 3 -1 -1.539619 1.988510 -2.737014 Rho 0.1396922E+00 |GRAD(Rho)| 0.1021046E-15 GRAD(Rho)x 0.8110510E-16 GRAD(Rho)y 0.5008336E-16 GRAD(Rho)z -0.3659182E-16 Laplacian 0.5316863E+00 (-1/4)Del**2(Rho)) -0.1329216E+00 Diamond 0.9907600E+00 Metallicity 0.4874290E+01 Ellipticity 0.6131373E-01 Gb(Abramov) 0.1965974E+00 Vb(Abramov) -0.2602733E+00 Hb(Abramov) -0.6367587E-01 Ex_ueg -0.5353215E-01 Ec_ueg -0.7786969E-02 Delta_ex -0.5612982E-01 Delta_ec 0.1375981E-01 Delta_et -0.1813528E+00 Pxc 0.6874581E+01 Qxc -0.4079259E+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 60 61 62 63 64 124 141 103 117 123 110 121 62 133 144 145 48 55 109 119 112 138 99 142 139 140 104 126 122 143 135 120 114 101 98 56 58 77 134 68 76 72 75 97 137 87 88 115 130 131 128 129 132 84 95 74 83 106 136 96 73 50 47 78 85 86 51 46 79 1 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 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1.888262 2.019814 1.763188 2.378504 1.981619 1.756933 2.193196 1.951306 1.758668 2.587382 1.969449 2.016361 1.846296 1.877946 1.751746 2.484416 1.984803 1.924173 1.933899 1.912775 2.312022 1.764467 1.943932 2.010806 2.124761 1.773177 2.600926 1.932443 2.038335 1.845565 1.871260 1.764225 2.344140 1.920879 1.755393 1.766213 2.211099 2.020803 1.771601 3.288141 3.305774 3.252040 1.646419 1.757602 1.764785 0.997360 1.801776 3.231656 27 27 24 27 25 25 23 31 24 25 25 30 24 29 24 26 26 26 25 28 25 24 26 25 24 29 26 27 22 25 26 31 27 25 28 27 30 24 25 25 29 25 29 24 26 23 24 26 30 26 24 24 26 25 24 35 35 35 22 25 25 21 27 35 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 W O Mo W Mo Mo Mo O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H 2.3236 -0.8073 2.1611 2.4064 2.1702 2.2045 2.2429 -0.8145 -0.7883 2.3375 2.3780 2.1716 -1.0861 -0.9099 -1.0792 -1.0815 -0.8276 -0.9448 -0.8034 -0.9515 -0.7552 -0.9723 -0.8104 -0.9939 -0.9281 -0.8326 -0.9447 -0.7554 -0.9575 -0.8087 -0.9102 -0.9573 -0.9877 -0.9485 -0.9956 2.1575 -0.8830 -0.9477 -0.9735 -0.9259 -0.8820 -0.8788 -0.8023 -0.8747 0.2667 2.1403 1.9596 1.9870 2.1048 2.0033 1.9849 1.9865 1.9603 1.9631 2.1361 2.1112 1.9837 1.9324 1.9541 1.9353 1.9320 1.9536 1.9368 1.8731 1.9298 1.9665 1.9309 1.9633 1.9276 1.9355 1.9530 1.9316 1.9657 1.9407 1.9592 1.9484 1.9394 1.9383 1.9420 1.9387 0.8917 1.9493 1.9393 1.9384 1.9433 1.9499 1.9513 1.9602 1.9520 0.5809 6.1190 4.8199 6.1327 6.0989 6.1171 6.1164 6.0996 4.8256 4.7956 6.1141 6.1041 6.1235 5.1219 4.9237 5.1119 5.1174 4.8421 4.9834 4.9022 4.9954 4.7590 5.0116 4.8180 5.0377 4.9677 4.8479 4.9861 4.7601 4.9880 4.8219 4.9359 4.9903 5.0207 4.9804 5.0288 1.4011 4.9036 4.9800 5.0064 4.9572 4.9019 4.8961 4.8139 4.8912 0.1525 3.3879 0.0278 3.7192 3.3600 3.7094 3.6941 3.6710 0.0287 0.0295 3.3831 3.3772 3.7212 0.0318 0.0321 0.0321 0.0321 0.0319 0.0246 0.0281 0.0263 0.0297 0.0298 0.0292 0.0286 0.0249 0.0316 0.0270 0.0295 0.0288 0.0276 0.0259 0.0276 0.0287 0.0261 0.0281 10.5498 0.0301 0.0284 0.0287 0.0254 0.0302 0.0314 0.0283 0.0315 0.0000 14.0291 0.0000 0.0000 14.0299 0.0000 0.0000 0.0000 0.0000 0.0000 14.0292 14.0295 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 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 43 44 45 W O Mo W Mo Mo Mo O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H 2.475640 -1.091842 3.145874 2.490221 3.142266 3.164723 3.160792 -1.099642 -1.073905 2.478245 2.482937 3.142201 -1.133811 -1.002057 -1.201459 -1.121631 -0.896603 -1.228009 -0.783267 -1.111466 -1.045337 -0.990405 -1.012134 -1.000762 -1.208033 -0.902418 -1.094143 -1.048103 -1.059998 -1.091374 -1.189643 -1.102857 -1.004654 -1.210894 -1.007448 2.271080 -0.943616 -1.113037 -1.113254 -1.206127 -0.941452 -0.933674 -1.086515 -0.928060 0.023650 1.940083 -0.905790 2.342166 1.929002 2.347813 2.347183 2.343502 -0.901381 -0.862553 1.944364 1.928490 2.356201 -0.771040 -0.847045 -0.872911 -0.755387 -0.801531 -0.932894 -0.928298 -0.836443 -0.848004 -0.759097 -0.837054 -0.725210 -0.933924 -0.813662 -0.839432 -0.852954 -0.906910 -0.896941 -0.993780 -0.887889 -0.850188 -0.988405 -0.854588 1.759920 -0.868775 -0.900742 -0.910116 -1.001306 -0.865451 -0.852536 -0.885107 -0.846106 0.294729 2.028368 -0.890583 2.442955 2.034714 2.440674 2.440476 2.472814 -0.869097 -0.858661 2.024464 2.026023 2.441948 -0.840380 -0.768792 -0.909487 -0.840132 -0.806905 -1.019432 -0.974466 -0.939881 -0.857234 -0.840218 -0.904191 -0.820047 -1.025740 -0.822812 -0.926879 -0.862727 -0.918072 -0.873765 -1.007990 -0.936647 -0.872774 -1.058557 -0.892056 1.710704 -0.842217 -0.935296 -0.973666 -1.021920 -0.837964 -0.820802 -0.859908 -0.809127 0.375286 -23.28894429 -10.57892255 -2.63374839 25.71429873 37.29232278 54.98767614 -0.05538174 3.01642911 4.84852174 -40.30875189 -284.5726 353.8168 -45.0630 -334.0319 -79.8903 -389.7410 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:29:03 Nodes: 1 Procs: 1 Jun10-2024 15:29:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:13 Nodes: 1 Procs: 1 Jun10-2024 15:29:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:25 Nodes: 1 Procs: 5 *** (NO TITLE) *** -8 -14.17257410 -14.30072534 -14.31503938 -14.31812551 -14.31930090 -14.31992340 -14.32029025 -14.32093824 -14.32140187 -14.32168253 -14.32210262 -14.32227606 -14.32230412 -14.32258611 -14.32265761 -14.32271208 -14.32272177 -14.32271995 GEOMETRY CONVERGED