ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:38:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 1.98 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 Jun20-2024 04:38:18 Nodes: 1 Procs: 1 Jun20-2024 04:38:20 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:38:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.04 1.38 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 Jun20-2024 04:38:18 Nodes: 1 Procs: 1 Jun20-2024 04:38:20 Nodes: 1 Procs: 1 0 Jun20-2024 04:38:22 Nodes: 1 Procs: 1 Jun20-2024 04:38:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:38:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.82 0.04 2.40 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun20-2024 04:38:18 Nodes: 1 Procs: 1 Jun20-2024 04:38:20 Nodes: 1 Procs: 1 0 Jun20-2024 04:38:22 Nodes: 1 Procs: 1 Jun20-2024 04:38:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:38:26 Nodes: 1 Procs: 1 Jun20-2024 04:38:28 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:38:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.43 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 Jun20-2024 04:38:18 Nodes: 1 Procs: 1 Jun20-2024 04:38:20 Nodes: 1 Procs: 1 0 Jun20-2024 04:38:22 Nodes: 1 Procs: 1 Jun20-2024 04:38:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:38:26 Nodes: 1 Procs: 1 Jun20-2024 04:38:28 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:38:31 Nodes: 1 Procs: 1 Jun20-2024 04:38:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:38:36 Hydrogen (TZP) c11-46 c11-46 c11-46 c11-46 c11-46 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.71 0.02 1.10 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 Jun20-2024 04:38:18 Nodes: 1 Procs: 1 Jun20-2024 04:38:20 Nodes: 1 Procs: 1 0 Jun20-2024 04:38:22 Nodes: 1 Procs: 1 Jun20-2024 04:38:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:38:26 Nodes: 1 Procs: 1 Jun20-2024 04:38:28 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:38:31 Nodes: 1 Procs: 1 Jun20-2024 04:38:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 04:38:36 Nodes: 1 Procs: 1 Jun20-2024 04:38:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:38:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2259.0006999999996 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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.Ta ADF 2019.304 Jun20-2024 04:38:28 1 1 Tantalum TZP 4d t21.O ADF 2019.304 Jun20-2024 04:38:37 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun20-2024 04:38:33 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun20-2024 04:38:24 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun20-2024 04:38:20 1 1 Hydrogen TZP 1 1 -14.84781261 0.73617141 0.00100000 F 0.11544370 0.00066667 F 0.73617141 0.11544370 0.30033731 0.01000000 F 0.07279140 0.00666667 F Cartesian 2259.0006999999996 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AuxInfo=1/1/N:36,13,14,15,16;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;12;7;3;5;6;11/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45nTaO1WTaWWTaO1O1TaWTaO1O1O1O1O1OOOO1OO1OOO1OO1OO1OOOOOAs4O1OOOO1O1O1O1H/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:1.8341,-2.7122,1.7821;2.831,-3.6522,-2.8941;-1.8271,2.5419,-1.8906;1.7266,2.5165,1.9414;1.8474,-2.6909,-1.7345;1.7188,2.56,-1.9012;-1.7279,2.6304,1.9573;2.8508,3.8191,-2.491;-2.7909,3.9961,2.5669;-.1681,-.0285,3.6831;3.6859,-.1239,-.0155;-.1579,-.0134,-3.6192;1.2704,-1.1477,.0059;-1.5724,-1.1615,.0153;-.1478,.8661,-1.3915;-.1128,.8674,1.4098;-1.5841,-1.187,3.5126;1.2217,-1.2756,-2.8658;-3.2192,1.3821,1.3183;2.9734,1.1899,-1.3255;-1.5626,-1.1837,-3.5012;3.0308,1.1548,1.2751;-3.1659,1.3918,-1.4918;1.212,-1.2818,2.9761;-1.6212,3.0406,-.068;.3282,-3.7536,1.8047;1.5903,2.985,-.045;.3037,-3.5888,-1.761;3.5537,-1.3977,-1.3976;.2136,-.1027,-5.4316;1.4244,1.5427,-3.4503;-1.4535,1.6149,3.5835;3.6524,-1.4156,1.3088;-1.3673,1.6397,-3.5518;1.3742,1.5401,3.545;-.2259,-.2026,.0185;.1257,-.1273,5.5141;.0152,3.5502,2.1267;2.4287,-3.4501,-.066;.0449,3.4505,-2.1641;2.9474,-3.6891,2.8977;5.4252,.3011,-.0866;-2.7207,3.9497,-2.5561;2.9066,3.8052,2.5184;-3.1366,1.2426,.3368;/R:/0/N:36,13,14,15,16;17,37,19,9,26,41,21,30,44,23,43,2,28,42,8,32,24,35,38,25,39,34,18,33,31,22,27,40,29,20,10,7,1,12,4,3,5,11,6/E:(2,3,4,5);(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:1.4,2.1,3.1,4.1,5.1;1.1,2.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -3.774 -3.722 -3.717 -3.585 -3.521 -3.503 -3.462 -3.375 -3.341 -3.294 -0.004 0.041 0.178 0.246 0.274 0.372 0.407 0.557 0.569 0.624 A A A A A A A A A A A A A A A A A A A A 0.00000000051524 0.00034388689297 0.00025408664118 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 73 73 73 73 73 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 74 74 74 74 33 1 1.834141 -2.712151 1.782060 1.726559 2.516489 1.941380 -1.727893 2.630425 1.957295 -0.168148 -0.028525 3.683131 -0.157925 -0.013353 -3.619168 2.831010 -3.652246 -2.894123 2.850767 3.819083 -2.490972 -2.790916 3.996134 2.566863 1.270393 -1.147677 0.005938 -1.572354 -1.161488 0.015288 -0.147833 0.866056 -1.391458 -0.112766 0.867425 1.409847 -1.584121 -1.187008 3.512629 1.221718 -1.275643 -2.865762 -3.219165 1.382118 1.318298 2.973383 1.189938 -1.325520 -1.562583 -1.183681 -3.501200 3.030765 1.154804 1.275078 -3.165882 1.391806 -1.491777 1.212019 -1.281844 2.976054 -1.621165 3.040568 -0.068024 0.328169 -3.753626 1.804664 1.590311 2.984974 -0.044963 0.303737 -3.588837 -1.761020 3.553716 -1.397653 -1.397633 0.213559 -0.102705 -5.431635 1.424408 1.542709 -3.450264 -1.453511 1.614931 3.583516 3.652354 -1.415625 1.308782 -1.367259 1.639687 -3.551762 1.374211 1.540095 3.544964 0.125679 -0.127339 5.514116 0.015163 3.550236 2.126730 2.428730 -3.450124 -0.065963 0.044930 3.450550 -2.164150 2.947382 -3.689107 2.897699 5.425227 0.301103 -0.086559 -2.720736 3.949727 -2.556109 2.906602 3.805178 2.518433 -1.827079 2.541897 -1.890605 1.847439 -2.690866 -1.734527 1.718826 2.559985 -1.901196 3.685918 -0.123937 -0.015507 -0.225906 -0.202593 0.018455 -3.136573 1.242610 0.336777 1 3 -3 1.834141 -2.712151 1.782060 Rho 0.3882647E+07 3,-3 2 3 -3 1.726559 2.516489 1.941380 Rho 0.3882647E+07 3,-3 3 3 -3 -1.727893 2.630425 1.957295 Rho 0.3882647E+07 3,-3 4 3 -3 -0.168148 -0.028525 3.683131 Rho 0.3882647E+07 3,-3 5 3 -3 -0.157925 -0.013353 -3.619168 Rho 0.3882647E+07 3,-3 6 3 -3 2.831010 -3.652246 -2.894123 Rho 0.3190676E+03 3,-3 7 3 -3 2.850767 3.819083 -2.490972 Rho 0.3190760E+03 3,-3 8 3 -3 -2.790916 3.996134 2.566863 Rho 0.3189938E+03 3,-3 9 3 -3 1.270393 -1.147677 0.005938 Rho 0.3190385E+03 3,-3 10 3 -3 -1.572354 -1.161488 0.015288 Rho 0.3191452E+03 3,-3 11 3 -3 -0.147833 0.866056 -1.391458 Rho 0.3190209E+03 3,-3 12 3 -3 -0.112766 0.867425 1.409847 Rho 0.3189909E+03 3,-3 13 3 -3 -1.584121 -1.187008 3.512629 Rho 0.3190087E+03 3,-3 14 3 -3 1.221718 -1.275643 -2.865762 Rho 0.3188013E+03 3,-3 15 3 -3 -3.219165 1.382118 1.318298 Rho 0.3186273E+03 3,-3 16 3 -3 2.973383 1.189938 -1.325520 Rho 0.3188540E+03 3,-3 17 3 -3 -1.562583 -1.183681 -3.501200 Rho 0.3190207E+03 3,-3 18 3 -3 3.030765 1.154804 1.275078 Rho 0.3188307E+03 3,-3 19 3 -3 -3.165882 1.391806 -1.491777 Rho 0.3191049E+03 3,-3 20 3 -3 1.212019 -1.281844 2.976054 Rho 0.3187644E+03 3,-3 21 3 -3 -1.621165 3.040568 -0.068024 Rho 0.3188475E+03 3,-3 22 3 -3 0.328169 -3.753626 1.804664 Rho 0.3190091E+03 3,-3 23 3 -3 1.590311 2.984974 -0.044963 Rho 0.3188687E+03 3,-3 24 3 -3 0.303737 -3.588837 -1.761020 Rho 0.3191352E+03 3,-3 25 3 -3 3.553716 -1.397653 -1.397633 Rho 0.3189414E+03 3,-3 26 3 -3 0.213559 -0.102705 -5.431635 Rho 0.3189649E+03 3,-3 27 3 -3 1.424408 1.542709 -3.450264 Rho 0.3189592E+03 3,-3 28 3 -3 -1.453511 1.614931 3.583516 Rho 0.3188302E+03 3,-3 29 3 -3 3.652354 -1.415625 1.308782 Rho 0.3189915E+03 3,-3 30 3 -3 -1.367259 1.639687 -3.551762 Rho 0.3188500E+03 3,-3 31 3 -3 1.374211 1.540095 3.544964 Rho 0.3188904E+03 3,-3 32 3 -3 0.125679 -0.127339 5.514116 Rho 0.3189500E+03 3,-3 33 3 -3 0.015163 3.550236 2.126730 Rho 0.3188293E+03 3,-3 34 3 -3 2.428730 -3.450124 -0.065963 Rho 0.3188586E+03 3,-3 35 3 -3 0.044930 3.450550 -2.164150 Rho 0.3189065E+03 3,-3 36 3 -3 2.947382 -3.689107 2.897699 Rho 0.3189556E+03 3,-3 37 3 -3 5.425227 0.301103 -0.086559 Rho 0.3190798E+03 3,-3 38 3 -3 -2.720736 3.949727 -2.556109 Rho 0.3190769E+03 3,-3 39 3 -3 2.906602 3.805178 2.518433 Rho 0.3189813E+03 3,-3 40 3 -3 -1.827079 2.541897 -1.890605 Rho 0.4361415E+07 3,-3 41 3 -3 1.847439 -2.690866 -1.734527 Rho 0.4361415E+07 3,-3 42 3 -3 1.718826 2.559985 -1.901196 Rho 0.4361415E+07 3,-3 43 3 -3 3.685918 -0.123937 -0.015507 Rho 0.4361415E+07 3,-3 44 3 -3 -0.225906 -0.202593 0.018455 Rho 0.4276105E+05 3,-3 45 3 -3 -3.136573 1.242610 0.336777 Rho 0.4490595E+00 3,-3 46 3 +1 -2.399298 0.382993 -0.232061 Rho 0.4912279E-02 |GRAD(Rho)| 0.7111330E-14 GRAD(Rho)x -0.4082916E-14 GRAD(Rho)y 0.5288230E-14 GRAD(Rho)z 0.2436275E-14 Laplacian 0.1654205E-01 (-1/4)Del**2(Rho)) -0.4135512E-02 Diamond 0.2569592E-03 Metallicity 0.5913288E+00 Ellipticity -0.1689573E+01 Gb(Abramov) 0.3164582E-02 Vb(Abramov) -0.2193653E-02 Hb(Abramov) 0.9709294E-03 Ex_ueg -0.6167310E-03 Ec_ueg -0.1431398E-03 Delta_ex -0.7058197E-03 Delta_ec 0.3176552E-03 Delta_et -0.1798315E-02 Pxc 0.4308593E+01 Qxc -0.2221968E+01 3,+1 47 3 -1 -2.316692 0.220886 0.554591 Rho 0.6355970E-02 |GRAD(Rho)| 0.4655582E-17 GRAD(Rho)x 0.3621009E-17 GRAD(Rho)y 0.1814493E-17 GRAD(Rho)z -0.2295726E-17 Laplacian 0.2208843E-01 (-1/4)Del**2(Rho)) -0.5522108E-02 Diamond 0.7863437E-03 Metallicity 0.6803797E+00 Ellipticity 0.1146183E+00 Gb(Abramov) 0.4307593E-02 Vb(Abramov) -0.3093079E-02 Hb(Abramov) 0.1214514E-02 Ex_ueg -0.8695492E-03 Ec_ueg -0.2057244E-03 Delta_ex -0.1201772E-02 Delta_ec 0.7858061E-03 Delta_et -0.4550404E-02 Pxc 0.4226767E+01 Qxc -0.1529349E+01 3,-1 48 3 -1 -2.202477 0.288414 -0.692489 Rho 0.5325075E-02 |GRAD(Rho)| 0.6363489E-17 GRAD(Rho)x 0.5655597E-17 GRAD(Rho)y -0.2735527E-17 GRAD(Rho)z 0.1012476E-17 Laplacian 0.1819041E-01 (-1/4)Del**2(Rho)) -0.4547603E-02 Diamond 0.4638274E-03 Metallicity 0.6151487E+00 Ellipticity 0.1903389E+01 Gb(Abramov) 0.3497978E-02 Vb(Abramov) -0.2448352E-02 Hb(Abramov) 0.1049626E-02 Ex_ueg -0.6867827E-03 Ec_ueg -0.1609288E-03 Delta_ex -0.9173417E-03 Delta_ec 0.5760551E-03 Delta_et -0.3186860E-02 Pxc 0.4267618E+01 Qxc -0.1592455E+01 3,-1 49 3 -1 -2.296843 3.361622 2.284415 Rho 0.1888504E+00 |GRAD(Rho)| 0.1037708E-13 GRAD(Rho)x 0.1029336E-13 GRAD(Rho)y 0.1225853E-14 GRAD(Rho)z -0.4772387E-15 Laplacian 0.7195664E+00 (-1/4)Del**2(Rho)) -0.1798916E+00 Diamond 0.1926325E+01 Metallicity 0.5953043E+01 Ellipticity 0.6317112E-02 Gb(Abramov) 0.2984115E+00 Vb(Abramov) -0.4169313E+00 Hb(Abramov) -0.1185199E+00 Ex_ueg -0.8002194E-01 Ec_ueg -0.1097537E-01 Delta_ex -0.8187113E-01 Delta_ec 0.1725045E-01 Delta_et -0.2361037E+00 Pxc 0.7291046E+01 Qxc -0.4746029E+01 3,-1 50 3 +1 -0.671014 1.023857 2.598164 Rho 0.2381505E-01 |GRAD(Rho)| 0.5254646E-14 GRAD(Rho)x 0.1217259E-14 GRAD(Rho)y -0.3166251E-14 GRAD(Rho)z 0.4013033E-14 Laplacian 0.8594503E-01 (-1/4)Del**2(Rho)) -0.2148626E-01 Diamond 0.9742314E-02 Metallicity 0.1580562E+01 Ellipticity -0.3170907E+01 Gb(Abramov) 0.1998423E-01 Vb(Abramov) -0.1848221E-01 Hb(Abramov) 0.1502025E-02 Ex_ueg -0.5060426E-02 Ec_ueg -0.1029241E-02 Delta_ex -0.5187135E-02 Delta_ec 0.1298787E-02 Delta_et -0.1137111E-01 Pxc 0.4916659E+01 Qxc -0.3993831E+01 3,+1 51 3 -1 -2.543243 1.921533 -1.674507 Rho 0.2019762E+00 |GRAD(Rho)| 0.8741903E-14 GRAD(Rho)x 0.7810050E-14 GRAD(Rho)y -0.3899116E-14 GRAD(Rho)z -0.4699745E-15 Laplacian 0.7867914E+00 (-1/4)Del**2(Rho)) -0.1966978E+00 Diamond 0.2247934E+01 Metallicity 0.6089581E+01 Ellipticity 0.1538555E-01 Gb(Abramov) 0.3307665E+00 Vb(Abramov) -0.4648351E+00 Hb(Abramov) -0.1340686E+00 Ex_ueg -0.8752231E-01 Ec_ueg -0.1185038E-01 Delta_ex -0.9082434E-01 Delta_ec 0.1809822E-01 Delta_et -0.2477181E+00 Pxc 0.7385615E+01 Qxc -0.5018413E+01 3,-1 52 3 +1 -2.607224 1.923316 -0.109386 Rho 0.1392782E-01 |GRAD(Rho)| 0.1359795E-16 GRAD(Rho)x 0.9565328E-17 GRAD(Rho)y 0.8780768E-17 GRAD(Rho)z -0.4038173E-17 Laplacian 0.6135256E-01 (-1/4)Del**2(Rho)) -0.1533814E-01 Diamond 0.3071477E-02 Metallicity 0.9055636E+00 Ellipticity -0.1472460E+01 Gb(Abramov) 0.1254037E-01 Vb(Abramov) -0.9742601E-02 Hb(Abramov) 0.2797770E-02 Ex_ueg -0.2474928E-02 Ec_ueg -0.5492795E-03 Delta_ex -0.3150381E-02 Delta_ec 0.8196590E-03 Delta_et -0.6356061E-02 Pxc 0.4505771E+01 Qxc -0.3843527E+01 3,+1 53 3 -1 -2.505972 1.973858 1.603676 Rho 0.1113129E+00 |GRAD(Rho)| 0.2114963E-13 GRAD(Rho)x -0.1039007E-13 GRAD(Rho)y 0.2417825E-14 GRAD(Rho)z -0.1826218E-13 Laplacian 0.4409830E+00 (-1/4)Del**2(Rho)) -0.1102458E+00 Diamond 0.6497292E+00 Metallicity 0.4025009E+01 Ellipticity 0.9759771E-01 Gb(Abramov) 0.1474539E+00 Vb(Abramov) -0.1846620E+00 Hb(Abramov) -0.3720811E-01 Ex_ueg -0.3954688E-01 Ec_ueg -0.6015298E-02 Delta_ex -0.4444912E-01 Delta_ec 0.1268377E-01 Delta_et -0.1618205E+00 Pxc 0.6574383E+01 Qxc -0.3504409E+01 3,-1 54 3 -1 -3.150885 1.317036 -0.289633 Rho 0.3357594E-01 |GRAD(Rho)| 0.3605408E-16 GRAD(Rho)x -0.5894926E-17 GRAD(Rho)y -0.1368662E-16 GRAD(Rho)z 0.3283022E-16 Laplacian 0.1036015E+00 (-1/4)Del**2(Rho)) -0.2590038E-01 Diamond 0.4383860E-01 Metallicity 0.2324310E+01 Ellipticity 0.9346262E-02 Gb(Abramov) 0.2730034E-01 Vb(Abramov) -0.2870029E-01 Hb(Abramov) -0.1399957E-02 Ex_ueg -0.7999986E-02 Ec_ueg -0.1529491E-02 Delta_ex -0.8698578E-02 Delta_ec 0.4832425E-02 Delta_et -0.4580258E-01 Pxc 0.5230491E+01 Qxc -0.1800044E+01 3,-1 55 3 +1 0.110319 2.159535 1.754515 Rho 0.2098091E-01 |GRAD(Rho)| 0.4736952E-14 GRAD(Rho)x 0.4105821E-14 GRAD(Rho)y 0.2119651E-14 GRAD(Rho)z 0.1043088E-14 Laplacian 0.7163714E-01 (-1/4)Del**2(Rho)) -0.1790928E-01 Diamond 0.6958241E-02 Metallicity 0.1535261E+01 Ellipticity -0.3690037E+01 Gb(Abramov) 0.1652209E-01 Vb(Abramov) -0.1513490E-01 Hb(Abramov) 0.1387190E-02 Ex_ueg -0.4273833E-02 Ec_ueg -0.8885701E-03 Delta_ex -0.4197428E-02 Delta_ec 0.1116677E-02 Delta_et -0.9472284E-02 Pxc 0.4809787E+01 Qxc -0.3758857E+01 3,+1 56 3 -1 -2.306808 3.299347 -2.249410 Rho 0.2094959E+00 |GRAD(Rho)| 0.5664729E-14 GRAD(Rho)x 0.2860640E-14 GRAD(Rho)y -0.4397632E-14 GRAD(Rho)z 0.2136990E-14 Laplacian 0.7757851E+00 (-1/4)Del**2(Rho)) -0.1939463E+00 Diamond 0.2343572E+01 Metallicity 0.6563937E+01 Ellipticity 0.8478558E-02 Gb(Abramov) 0.3414727E+00 Vb(Abramov) -0.4889991E+00 Hb(Abramov) -0.1475264E+00 Ex_ueg -0.9189373E-01 Ec_ueg -0.1235600E-01 Delta_ex -0.9057414E-01 Delta_ec 0.1797756E-01 Delta_et -0.2478614E+00 Pxc 0.7437175E+01 Qxc -0.5038178E+01 3,-1 57 3 +1 -0.017386 2.130279 -1.748106 Rho 0.2230590E-01 |GRAD(Rho)| 0.3348420E-16 GRAD(Rho)x 0.1939179E-17 GRAD(Rho)y -0.2628344E-16 GRAD(Rho)z 0.2065458E-16 Laplacian 0.8502110E-01 (-1/4)Del**2(Rho)) -0.2125527E-01 Diamond 0.1009863E-01 Metallicity 0.1432582E+01 Ellipticity -0.4873974E+01 Gb(Abramov) 0.1924517E-01 Vb(Abramov) -0.1723507E-01 Hb(Abramov) 0.2010104E-02 Ex_ueg -0.4637439E-02 Ec_ueg -0.9540513E-03 Delta_ex -0.5204862E-02 Delta_ec 0.1576711E-02 Delta_et -0.1349062E-01 Pxc 0.4860786E+01 Qxc -0.3301087E+01 3,+1 58 3 +1 -0.015625 3.000426 -0.306791 Rho 0.6070804E-02 |GRAD(Rho)| 0.1340847E-15 GRAD(Rho)x -0.2552548E-17 GRAD(Rho)y 0.1682149E-16 GRAD(Rho)z -0.1330009E-15 Laplacian 0.2499779E-01 (-1/4)Del**2(Rho)) -0.6249447E-02 Diamond 0.7037548E-03 Metallicity 0.5569146E+00 Ellipticity -0.2646136E+01 Gb(Abramov) 0.4746366E-02 Vb(Abramov) -0.3243285E-02 Hb(Abramov) 0.1503081E-02 Ex_ueg -0.8179248E-03 Ec_ueg -0.1932810E-03 Delta_ex -0.1252943E-02 Delta_ec 0.7192352E-03 Delta_et -0.4166700E-02 Pxc 0.4231791E+01 Qxc -0.1742048E+01 3,+1 59 3 +1 -0.017596 3.023216 0.300979 Rho 0.5912518E-02 |GRAD(Rho)| 0.1539594E-16 GRAD(Rho)x -0.1109861E-16 GRAD(Rho)y 0.1898068E-17 GRAD(Rho)z 0.1050015E-16 Laplacian 0.2344663E-01 (-1/4)Del**2(Rho)) -0.5861658E-02 Diamond 0.5567328E-03 Metallicity 0.5681812E+00 Ellipticity -0.1915201E+01 Gb(Abramov) 0.4462853E-02 Vb(Abramov) -0.3064047E-02 Hb(Abramov) 0.1398805E-02 Ex_ueg -0.7896144E-03 Ec_ueg -0.1863911E-03 Delta_ex -0.1109259E-02 Delta_ec 0.5681729E-03 Delta_et -0.3311953E-02 Pxc 0.4236331E+01 Qxc -0.1952326E+01 3,+1 60 3 +1 -2.070200 0.363101 -0.732359 Rho 0.5312171E-02 |GRAD(Rho)| 0.3426011E-17 GRAD(Rho)x 0.2037358E-18 GRAD(Rho)y 0.3151997E-17 GRAD(Rho)z -0.1327010E-17 Laplacian 0.1843404E-01 (-1/4)Del**2(Rho)) -0.4608510E-02 Diamond 0.4047941E-03 Metallicity 0.6045694E+00 Ellipticity -0.3615705E+01 Gb(Abramov) 0.3536700E-02 Vb(Abramov) -0.2464891E-02 Hb(Abramov) 0.1071809E-02 Ex_ueg -0.6845647E-03 Ec_ueg -0.1603714E-03 Delta_ex -0.8746163E-03 Delta_ec 0.4863346E-03 Delta_et -0.2727440E-02 Pxc 0.4268620E+01 Qxc -0.1798384E+01 3,+1 61 3 +3 -1.828178 0.982244 -0.046276 Rho 0.4043409E-02 |GRAD(Rho)| 0.1095830E-16 GRAD(Rho)x 0.1547812E-18 GRAD(Rho)y 0.2110723E-17 GRAD(Rho)z -0.1075199E-16 Laplacian 0.1486621E-01 (-1/4)Del**2(Rho)) -0.3716553E-02 Diamond 0.1029212E-03 Metallicity 0.4756918E+00 Ellipticity -0.5104201E+00 Gb(Abramov) 0.2772358E-02 Vb(Abramov) -0.1828162E-02 Hb(Abramov) 0.9441955E-03 Ex_ueg -0.4757535E-03 Ec_ueg -0.1059820E-03 Delta_ex -0.5155536E-03 Delta_ec 0.1210738E-03 Delta_et -0.7596563E-03 Pxc 0.4489005E+01 Qxc -0.4258176E+01 3,+3 62 3 +1 -1.896742 0.491950 0.732366 Rho 0.5820959E-02 |GRAD(Rho)| 0.2700462E-17 GRAD(Rho)x -0.7628045E-18 GRAD(Rho)y 0.4760962E-18 GRAD(Rho)z 0.2546361E-17 Laplacian 0.2053637E-01 (-1/4)Del**2(Rho)) -0.5134093E-02 Diamond 0.4117383E-03 Metallicity 0.6320435E+00 Ellipticity -0.1789595E+01 Gb(Abramov) 0.3963557E-02 Vb(Abramov) -0.2793021E-02 Hb(Abramov) 0.1170536E-02 Ex_ueg -0.7733530E-03 Ec_ueg -0.1824113E-03 Delta_ex -0.9184860E-03 Delta_ec 0.4086650E-03 Delta_et -0.2417227E-02 Pxc 0.4239611E+01 Qxc -0.2247528E+01 3,+1 63 3 -1 -1.713470 2.795837 -0.915927 Rho 0.1568180E+00 |GRAD(Rho)| 0.2104319E-15 GRAD(Rho)x 0.5384080E-16 GRAD(Rho)y -0.4442518E-16 GRAD(Rho)z -0.1985174E-15 Laplacian 0.6375261E+00 (-1/4)Del**2(Rho)) -0.1593815E+00 Diamond 0.1356102E+01 Metallicity 0.4929184E+01 Ellipticity 0.1149297E-01 Gb(Abramov) 0.2371911E+00 Vb(Abramov) -0.3150008E+00 Hb(Abramov) -0.7780962E-01 Ex_ueg -0.6245678E-01 Ec_ueg -0.8881382E-02 Delta_ex -0.6915588E-01 Delta_ec 0.1588455E-01 Delta_et -0.2124538E+00 Pxc 0.7032326E+01 Qxc -0.4353658E+01 3,-1 64 3 -1 -1.674221 2.836196 0.886341 Rho 0.1001839E+00 |GRAD(Rho)| 0.3260970E-13 GRAD(Rho)x 0.2495715E-13 GRAD(Rho)y -0.6839501E-14 GRAD(Rho)z 0.1984324E-13 Laplacian 0.4293353E+00 (-1/4)Del**2(Rho)) -0.1073338E+00 Diamond 0.5540725E+00 Metallicity 0.3468538E+01 Ellipticity 0.1834114E-01 Gb(Abramov) 0.1336044E+00 Vb(Abramov) -0.1598751E+00 Hb(Abramov) -0.2627063E-01 Ex_ueg -0.3436494E-01 Ec_ueg -0.5336193E-02 Delta_ex -0.4218049E-01 Delta_ec 0.1254332E-01 Delta_et -0.1565766E+00 Pxc 0.6439973E+01 Qxc -0.3362786E+01 3,-1 65 3 -1 -0.838908 0.837814 3.620791 Rho 0.9794473E-01 |GRAD(Rho)| 0.2036447E-15 GRAD(Rho)x -0.3214659E-16 GRAD(Rho)y 0.1992967E-15 GRAD(Rho)z 0.2680690E-16 Laplacian 0.3960222E+00 (-1/4)Del**2(Rho)) -0.9900555E-01 Diamond 0.4958466E+00 Metallicity 0.3621280E+01 Ellipticity 0.7298647E-02 Gb(Abramov) 0.1257582E+00 Vb(Abramov) -0.1525108E+00 Hb(Abramov) -0.2675261E-01 Ex_ueg -0.3334467E-01 Ec_ueg -0.5200720E-02 Delta_ex -0.3867995E-01 Delta_ec 0.1158000E-01 Delta_et -0.1438252E+00 Pxc 0.6411550E+01 Qxc -0.3340237E+01 3,-1 66 3 +1 0.008370 2.057496 -2.952200 Rho 0.1139345E-01 |GRAD(Rho)| 0.1051545E-16 GRAD(Rho)x -0.9895236E-17 GRAD(Rho)y -0.2429037E-17 GRAD(Rho)z -0.2599777E-17 Laplacian 0.5117962E-01 (-1/4)Del**2(Rho)) -0.1279491E-01 Diamond 0.1606257E-02 Metallicity 0.7767385E+00 Ellipticity -0.1188533E+01 Gb(Abramov) 0.1018632E-01 Vb(Abramov) -0.7577734E-02 Hb(Abramov) 0.2608586E-02 Ex_ueg -0.1893471E-02 Ec_ueg -0.4316414E-03 Delta_ex -0.2387522E-02 Delta_ec 0.4963635E-03 Delta_et -0.3807388E-02 Pxc 0.4386676E+01 Qxc -0.4810028E+01 3,+1 67 3 -1 -0.976100 1.671144 -1.611081 Rho 0.4480741E-01 |GRAD(Rho)| 0.2200017E-15 GRAD(Rho)x -0.9936671E-16 GRAD(Rho)y 0.1894249E-15 GRAD(Rho)z -0.5143142E-16 Laplacian 0.1660741E+00 (-1/4)Del**2(Rho)) -0.4151853E-01 Diamond 0.7123339E-01 Metallicity 0.2345458E+01 Ellipticity 0.3621446E-01 Gb(Abramov) 0.4390901E-01 Vb(Abramov) -0.4629949E-01 Hb(Abramov) -0.2390482E-02 Ex_ueg -0.1175398E-01 Ec_ueg -0.2129923E-02 Delta_ex -0.1323459E-01 Delta_ec 0.4836967E-02 Delta_et -0.4953066E-01 Pxc 0.5518498E+01 Qxc -0.2736133E+01 3,-1 68 3 +1 -0.834524 1.611546 0.028111 Rho 0.7692972E-02 |GRAD(Rho)| 0.2026875E-16 GRAD(Rho)x -0.5958149E-17 GRAD(Rho)y 0.1332822E-16 GRAD(Rho)z -0.1405992E-16 Laplacian 0.3000929E-01 (-1/4)Del**2(Rho)) -0.7502322E-02 Diamond 0.6859027E-03 Metallicity 0.6884109E+00 Ellipticity -0.1394217E+01 Gb(Abramov) 0.5862328E-02 Vb(Abramov) -0.4222334E-02 Hb(Abramov) 0.1639994E-02 Ex_ueg -0.1121615E-02 Ec_ueg -0.2645818E-03 Delta_ex -0.1330855E-02 Delta_ec 0.4184601E-03 Delta_et -0.2782265E-02 Pxc 0.4239201E+01 Qxc -0.3180362E+01 3,+1 69 3 -1 -0.158564 0.406306 -2.455896 Rho 0.4650230E-01 |GRAD(Rho)| 0.2617134E-14 GRAD(Rho)x -0.2189486E-14 GRAD(Rho)y 0.1391951E-14 GRAD(Rho)z 0.3435303E-15 Laplacian 0.1886398E+00 (-1/4)Del**2(Rho)) -0.4715995E-01 Diamond 0.9285148E-01 Metallicity 0.2196699E+01 Ellipticity 0.1598162E-01 Gb(Abramov) 0.4870600E-01 Vb(Abramov) -0.5025206E-01 Hb(Abramov) -0.1546052E-02 Ex_ueg -0.1235049E-01 Ec_ueg -0.2222466E-02 Delta_ex -0.1554167E-01 Delta_ec 0.6149504E-02 Delta_et -0.6374034E-01 Pxc 0.5557113E+01 Qxc -0.2527305E+01 3,-1 70 3 -1 -0.911550 1.712268 1.646147 Rho 0.4064776E-01 |GRAD(Rho)| 0.1855980E-14 GRAD(Rho)x -0.1836227E-14 GRAD(Rho)y -0.1441040E-15 GRAD(Rho)z -0.2284041E-15 Laplacian 0.1639711E+00 (-1/4)Del**2(Rho)) -0.4099279E-01 Diamond 0.6670269E-01 Metallicity 0.2019482E+01 Ellipticity 0.3055974E-01 Gb(Abramov) 0.4112589E-01 Vb(Abramov) -0.4125900E-01 Hb(Abramov) -0.1331057E-03 Ex_ueg -0.1032208E-01 Ec_ueg -0.1904844E-02 Delta_ex -0.1304213E-01 Delta_ec 0.5296218E-02 Delta_et -0.5291417E-01 Pxc 0.5418858E+01 Qxc -0.2462537E+01 3,-1 71 3 +1 -0.033752 2.055703 2.921968 Rho 0.1093055E-01 |GRAD(Rho)| 0.1980684E-16 GRAD(Rho)x -0.1681626E-16 GRAD(Rho)y -0.3073096E-17 GRAD(Rho)z 0.1000401E-16 Laplacian 0.4214622E-01 (-1/4)Del**2(Rho)) -0.1053656E-01 Diamond 0.1067138E-02 Metallicity 0.8802196E+00 Ellipticity -0.1164388E+01 Gb(Abramov) 0.8570118E-02 Vb(Abramov) -0.6603679E-02 Hb(Abramov) 0.1966438E-02 Ex_ueg -0.1791600E-02 Ec_ueg -0.4104272E-03 Delta_ex -0.1884380E-02 Delta_ec 0.3022965E-03 Delta_et -0.2412283E-02 Pxc 0.4365207E+01 Qxc -0.6233548E+01 3,+1 72 3 -1 -1.570304 2.053665 -2.764489 Rho 0.1429495E+00 |GRAD(Rho)| 0.3125538E-15 GRAD(Rho)x -0.9379704E-16 GRAD(Rho)y 0.1871062E-15 GRAD(Rho)z 0.2321277E-15 Laplacian 0.5557112E+00 (-1/4)Del**2(Rho)) -0.1389278E+00 Diamond 0.1061937E+01 Metallicity 0.4846206E+01 Ellipticity 0.3507578E-01 Gb(Abramov) 0.2048307E+00 Vb(Abramov) -0.2707335E+00 Hb(Abramov) -0.6590286E-01 Ex_ueg -0.5520292E-01 Ec_ueg -0.7993721E-02 Delta_ex -0.5896834E-01 Delta_ec 0.1425037E-01 Delta_et -0.1883590E+00 Pxc 0.6905785E+01 Qxc -0.4138022E+01 3,-1 73 3 +1 -0.666852 1.040042 -2.562280 Rho 0.2630311E-01 |GRAD(Rho)| 0.4201196E-16 GRAD(Rho)x 0.1820473E-16 GRAD(Rho)y -0.3786174E-16 GRAD(Rho)z -0.2848049E-18 Laplacian 0.9958701E-01 (-1/4)Del**2(Rho)) -0.2489675E-01 Diamond 0.1319638E-01 Metallicity 0.1609740E+01 Ellipticity -0.3320893E+01 Gb(Abramov) 0.2327738E-01 Vb(Abramov) -0.2165802E-01 Hb(Abramov) 0.1619367E-02 Ex_ueg -0.5777340E-02 Ec_ueg -0.1154545E-02 Delta_ex -0.6200153E-02 Delta_ec 0.1549956E-02 Delta_et -0.1387944E-01 Pxc 0.5003997E+01 Qxc -0.4000212E+01 3,+1 74 3 +3 -0.008162 1.871759 -2.704531 Rho 0.1108577E-01 |GRAD(Rho)| 0.1004696E-16 GRAD(Rho)x -0.9213683E-17 GRAD(Rho)y 0.2207700E-17 GRAD(Rho)z -0.3342967E-17 Laplacian 0.4902448E-01 (-1/4)Del**2(Rho)) -0.1225612E-01 Diamond 0.9757608E-03 Metallicity 0.7747178E+00 Ellipticity -0.6120260E+00 Gb(Abramov) 0.9753252E-02 Vb(Abramov) -0.7250385E-02 Hb(Abramov) 0.2502868E-02 Ex_ueg -0.1825603E-02 Ec_ueg -0.4175313E-03 Delta_ex -0.2107472E-02 Delta_ec 0.1853370E-03 Delta_et -0.1723495E-02 Pxc 0.4372375E+01 Qxc -0.1137103E+02 3,+3 75 3 +3 1.486801 0.969729 -0.006193 Rho 0.3595181E-02 |GRAD(Rho)| 0.8152417E-16 GRAD(Rho)x -0.6758232E-16 GRAD(Rho)y -0.4543822E-16 GRAD(Rho)z 0.3766790E-17 Laplacian 0.1371081E-01 (-1/4)Del**2(Rho)) -0.3427702E-02 Diamond 0.7022526E-04 Metallicity 0.4240509E+00 Ellipticity -0.7469292E-01 Gb(Abramov) 0.2527388E-02 Vb(Abramov) -0.1627074E-02 Hb(Abramov) 0.9003139E-03 Ex_ueg -0.4067673E-03 Ec_ueg -0.8696785E-04 Delta_ex -0.4459562E-03 Delta_ec 0.8407132E-04 Delta_et -0.5572506E-03 Pxc 0.4677214E+01 Qxc -0.5304498E+01 3,+3 76 3 +1 1.514823 0.436497 -0.820300 Rho 0.5689046E-02 |GRAD(Rho)| 0.9429572E-17 GRAD(Rho)x 0.9118622E-17 GRAD(Rho)y -0.2130297E-17 GRAD(Rho)z -0.1108778E-17 Laplacian 0.2151305E-01 (-1/4)Del**2(Rho)) -0.5378262E-02 Diamond 0.3482186E-03 Metallicity 0.5807335E+00 Ellipticity -0.1382485E+01 Gb(Abramov) 0.4106064E-02 Vb(Abramov) -0.2833866E-02 Hb(Abramov) 0.1272198E-02 Ex_ueg -0.7500743E-03 Ec_ueg -0.1766847E-03 Delta_ex -0.9025203E-03 Delta_ec 0.3304702E-03 Delta_et -0.2003560E-02 Pxc 0.4245270E+01 Qxc -0.2731019E+01 3,+1 77 3 +1 1.536534 0.432881 0.818932 Rho 0.5802033E-02 |GRAD(Rho)| 0.5126139E-11 GRAD(Rho)x -0.4575400E-11 GRAD(Rho)y 0.1452656E-11 GRAD(Rho)z 0.1798002E-11 Laplacian 0.2178882E-01 (-1/4)Del**2(Rho)) -0.5447204E-02 Diamond 0.3568030E-03 Metallicity 0.5924884E+00 Ellipticity -0.1382069E+01 Gb(Abramov) 0.4169371E-02 Vb(Abramov) -0.2891537E-02 Hb(Abramov) 0.1277834E-02 Ex_ueg -0.7700023E-03 Ec_ueg -0.1815892E-03 Delta_ex -0.9142906E-03 Delta_ec 0.3273670E-03 Delta_et -0.2001225E-02 Pxc 0.4240353E+01 Qxc -0.2792861E+01 3,+1 78 3 -1 -0.791750 0.859290 -3.572671 Rho 0.1079068E+00 |GRAD(Rho)| 0.7920767E-13 GRAD(Rho)x 0.2553737E-13 GRAD(Rho)y 0.7494411E-13 GRAD(Rho)z -0.2253478E-14 Laplacian 0.4373933E+00 (-1/4)Del**2(Rho)) -0.1093483E+00 Diamond 0.6183235E+00 Metallicity 0.3853209E+01 Ellipticity 0.2514576E-01 Gb(Abramov) 0.1431225E+00 Vb(Abramov) -0.1768968E+00 Hb(Abramov) -0.3377422E-01 Ex_ueg -0.3794172E-01 Ec_ueg -0.5806459E-02 Delta_ex -0.4373205E-01 Delta_ec 0.1260007E-01 Delta_et -0.1596881E+00 Pxc 0.6534398E+01 Qxc -0.3470778E+01 3,-1 79 3 -1 -0.911770 -0.639430 -3.556204 Rho 0.1895675E+00 |GRAD(Rho)| 0.3193255E-15 GRAD(Rho)x 0.2802121E-15 GRAD(Rho)y 0.1412715E-15 GRAD(Rho)z -0.5909579E-16 Laplacian 0.7503148E+00 (-1/4)Del**2(Rho)) -0.1875787E+00 Diamond 0.2002309E+01 Metallicity 0.5745256E+01 Ellipticity 0.5451088E-02 Gb(Abramov) 0.3046671E+00 Vb(Abramov) -0.4217554E+00 Hb(Abramov) -0.1170884E+00 Ex_ueg -0.8042730E-01 Ec_ueg -0.1102292E-01 Delta_ex -0.8533860E-01 Delta_ec 0.1776766E-01 Delta_et -0.2426266E+00 Pxc 0.7296369E+01 Qxc -0.4803029E+01 3,-1 80 3 -1 -0.880927 -0.668746 0.017004 Rho 0.2043227E+00 |GRAD(Rho)| 0.2588460E-14 GRAD(Rho)x 0.3747003E-15 GRAD(Rho)y -0.2560452E-14 GRAD(Rho)z -0.6174531E-16 Laplacian 0.5928878E+00 (-1/4)Del**2(Rho)) -0.1482219E+00 Diamond 0.1692947E+01 Metallicity 0.8238249E+01 Ellipticity 0.2052607E-02 Gb(Abramov) 0.3023295E+00 Vb(Abramov) -0.4564371E+00 Hb(Abramov) -0.1541076E+00 Ex_ueg -0.8888063E-01 Ec_ueg -0.1200781E-01 Delta_ex -0.6848110E-01 Delta_ec 0.1330374E-01 Delta_et -0.1811956E+00 Pxc 0.7401901E+01 Qxc -0.5147509E+01 3,-1 81 3 -1 -0.928315 -0.647552 3.591852 Rho 0.1869462E+00 |GRAD(Rho)| 0.2535558E-13 GRAD(Rho)x 0.1370811E-14 GRAD(Rho)y -0.7476441E-14 GRAD(Rho)z -0.2418944E-13 Laplacian 0.7427386E+00 (-1/4)Del**2(Rho)) -0.1856847E+00 Diamond 0.1951757E+01 Metallicity 0.5670720E+01 Ellipticity 0.3432939E-02 Gb(Abramov) 0.2992841E+00 Vb(Abramov) -0.4128834E+00 Hb(Abramov) -0.1135994E+00 Ex_ueg -0.7894790E-01 Ec_ueg -0.1084924E-01 Delta_ex -0.8419814E-01 Delta_ec 0.1768786E-01 Delta_et -0.2413308E+00 Pxc 0.7276816E+01 Qxc -0.4760221E+01 3,-1 82 3 -1 -0.834836 3.006769 -2.029292 Rho 0.9735160E-01 |GRAD(Rho)| 0.7982050E-14 GRAD(Rho)x -0.7424088E-14 GRAD(Rho)y -0.2569685E-14 GRAD(Rho)z 0.1411655E-14 Laplacian 0.3884618E+00 (-1/4)Del**2(Rho)) -0.9711546E-01 Diamond 0.4632974E+00 Metallicity 0.3654573E+01 Ellipticity 0.2446080E-01 Gb(Abramov) 0.1238962E+00 Vb(Abramov) -0.1506770E+00 Hb(Abramov) -0.2678077E-01 Ex_ueg -0.3307571E-01 Ec_ueg -0.5164903E-02 Delta_ex -0.3754242E-01 Delta_ec 0.1075562E-01 Delta_et -0.1327265E+00 Pxc 0.6403937E+01 Qxc -0.3490494E+01 3,-1 83 3 -1 -0.798605 3.109528 2.042118 Rho 0.1296438E+00 |GRAD(Rho)| 0.3074538E-13 GRAD(Rho)x 0.2669010E-13 GRAD(Rho)y -0.1326162E-13 GRAD(Rho)z -0.7552878E-14 Laplacian 0.5292831E+00 (-1/4)Del**2(Rho)) -0.1323208E+00 Diamond 0.9195165E+00 Metallicity 0.4323593E+01 Ellipticity 0.2225270E-01 Gb(Abramov) 0.1835641E+00 Vb(Abramov) -0.2348073E+00 Hb(Abramov) -0.5124327E-01 Ex_ueg -0.4846045E-01 Ec_ueg -0.7153458E-02 Delta_ex -0.5509115E-01 Delta_ec 0.1433148E-01 Delta_et -0.1873942E+00 Pxc 0.6774410E+01 Qxc -0.3844065E+01 3,-1 84 3 +3 -0.037812 1.922333 2.753814 Rho 0.1083529E-01 |GRAD(Rho)| 0.2832809E-15 GRAD(Rho)x -0.1287550E-16 GRAD(Rho)y -0.1601180E-15 GRAD(Rho)z -0.2333335E-15 Laplacian 0.4133961E-01 (-1/4)Del**2(Rho)) -0.1033490E-01 Diamond 0.7439978E-03 Metallicity 0.8843984E+00 Ellipticity -0.7243835E+00 Gb(Abramov) 0.8413296E-02 Vb(Abramov) -0.6491691E-02 Hb(Abramov) 0.1921605E-02 Ex_ueg -0.1770813E-02 Ec_ueg -0.4060726E-03 Delta_ex -0.1747715E-02 Delta_ec 0.1249980E-03 Delta_et -0.1246556E-02 Pxc 0.4360828E+01 Qxc -0.1398195E+02 3,+3 85 3 -1 -0.016094 2.995123 -0.087252 Rho 0.6116107E-02 |GRAD(Rho)| 0.6304118E-17 GRAD(Rho)x -0.6192007E-17 GRAD(Rho)y 0.6285482E-18 GRAD(Rho)z -0.1002934E-17 Laplacian 0.2408742E-01 (-1/4)Del**2(Rho)) -0.6021854E-02 Diamond 0.8469025E-03 Metallicity 0.5851691E+00 Ellipticity 0.1927989E+01 Gb(Abramov) 0.4601870E-02 Vb(Abramov) -0.3181886E-02 Hb(Abramov) 0.1419984E-02 Ex_ueg -0.8260731E-03 Ec_ueg -0.1952552E-03 Delta_ex -0.1324106E-02 Delta_ec 0.8982820E-03 Delta_et -0.5127119E-02 Pxc 0.4230736E+01 Qxc -0.1474042E+01 3,-1 86 3 +1 2.115065 -0.073047 2.097516 Rho 0.4017367E-02 |GRAD(Rho)| 0.2755946E-16 GRAD(Rho)x 0.2367359E-16 GRAD(Rho)y -0.9768631E-17 GRAD(Rho)z 0.1018130E-16 Laplacian 0.1526685E-01 (-1/4)Del**2(Rho)) -0.3816713E-02 Diamond 0.2780756E-03 Metallicity 0.4582469E+00 Ellipticity -0.4683945E+01 Gb(Abramov) 0.2835975E-02 Vb(Abramov) -0.1855237E-02 Hb(Abramov) 0.9807383E-03 Ex_ueg -0.4716724E-03 Ec_ueg -0.1048743E-03 Delta_ex -0.7440072E-03 Delta_ec 0.5089823E-03 Delta_et -0.2576387E-02 Pxc 0.4497501E+01 Qxc -0.1461755E+01 3,+1 87 3 +3 -0.027476 2.172909 0.013831 Rho 0.4258011E-02 |GRAD(Rho)| 0.1717144E-16 GRAD(Rho)x 0.1622952E-16 GRAD(Rho)y 0.2993378E-17 GRAD(Rho)z -0.4743514E-17 Laplacian 0.1730062E-01 (-1/4)Del**2(Rho)) -0.4325155E-02 Diamond 0.1158085E-03 Metallicity 0.4455497E+00 Ellipticity -0.2915959E+00 Gb(Abramov) 0.3204615E-02 Vb(Abramov) -0.2084076E-02 Hb(Abramov) 0.1120540E-02 Ex_ueg -0.5097151E-03 Ec_ueg -0.1151231E-03 Delta_ex -0.5934447E-03 Delta_ec 0.1148684E-03 Delta_et -0.7707492E-03 Pxc 0.4427566E+01 Qxc -0.5166299E+01 3,+3 88 3 -1 0.566259 -0.681993 -3.212207 Rho 0.1133701E+00 |GRAD(Rho)| 0.1300468E-15 GRAD(Rho)x -0.2195509E-16 GRAD(Rho)y 0.1278681E-15 GRAD(Rho)z -0.8937892E-17 Laplacian 0.4896025E+00 (-1/4)Del**2(Rho)) -0.1224006E+00 Diamond 0.7349387E+00 Metallicity 0.3737664E+01 Ellipticity 0.5350348E-02 Gb(Abramov) 0.1578492E+00 Vb(Abramov) -0.1932977E+00 Hb(Abramov) -0.3544853E-01 Ex_ueg -0.4052438E-01 Ec_ueg -0.6141850E-02 Delta_ex -0.4952486E-01 Delta_ec 0.1396002E-01 Delta_et -0.1786412E+00 Pxc 0.6598074E+01 Qxc -0.3547620E+01 3,-1 89 3 +1 0.644719 -0.648782 -1.522340 Rho 0.8708393E-02 |GRAD(Rho)| 0.1648655E-16 GRAD(Rho)x -0.1385731E-16 GRAD(Rho)y 0.3388461E-17 GRAD(Rho)z 0.8264368E-17 Laplacian 0.3424254E-01 (-1/4)Del**2(Rho)) -0.8560636E-02 Diamond 0.9331552E-03 Metallicity 0.7417835E+00 Ellipticity -0.1441308E+01 Gb(Abramov) 0.6765447E-02 Vb(Abramov) -0.4970258E-02 Hb(Abramov) 0.1795189E-02 Ex_ueg -0.1323231E-02 Ec_ueg -0.3098325E-03 Delta_ex -0.1569748E-02 Delta_ec 0.4826414E-03 Delta_et -0.3308828E-02 Pxc 0.4270795E+01 Qxc -0.3252410E+01 3,+1 90 3 -1 0.494033 -0.656074 0.010812 Rho 0.1593178E+00 |GRAD(Rho)| 0.3930258E-15 GRAD(Rho)x -0.3191891E-15 GRAD(Rho)y 0.2289835E-15 GRAD(Rho)z -0.1241411E-16 Laplacian 0.3625759E+00 (-1/4)Del**2(Rho)) -0.9064398E-01 Diamond 0.8108236E+00 Metallicity 0.8898591E+01 Ellipticity 0.4991154E-02 Gb(Abramov) 0.1948633E+00 Vb(Abramov) -0.2990826E+00 Hb(Abramov) -0.1042193E+00 Ex_ueg -0.6378776E-01 Ec_ueg -0.9042630E-02 Delta_ex -0.3971289E-01 Delta_ec 0.9404630E-02 Delta_et -0.1270714E+00 Pxc 0.7054117E+01 Qxc -0.4222696E+01 3,-1 91 3 +1 0.666639 -0.681575 1.568094 Rho 0.8148167E-02 |GRAD(Rho)| 0.7652664E-15 GRAD(Rho)x 0.3904226E-15 GRAD(Rho)y -0.3558142E-15 GRAD(Rho)z 0.5537140E-15 Laplacian 0.3101023E-01 (-1/4)Del**2(Rho)) -0.7752558E-02 Diamond 0.7649697E-03 Metallicity 0.7331755E+00 Ellipticity -0.1440576E+01 Gb(Abramov) 0.6115703E-02 Vb(Abramov) -0.4478848E-02 Hb(Abramov) 0.1636855E-02 Ex_ueg -0.1210965E-02 Ec_ueg -0.2848094E-03 Delta_ex -0.1394550E-02 Delta_ec 0.4311112E-03 Delta_et -0.2910283E-02 Pxc 0.4251843E+01 Qxc -0.3234780E+01 3,+1 92 3 -1 0.558181 -0.693145 3.301935 Rho 0.1214898E+00 |GRAD(Rho)| 0.1021179E-15 GRAD(Rho)x -0.1588356E-16 GRAD(Rho)y -0.5014435E-16 GRAD(Rho)z -0.8752900E-16 Laplacian 0.5107886E+00 (-1/4)Del**2(Rho)) -0.1276971E+00 Diamond 0.8277058E+00 Metallicity 0.4020423E+01 Ellipticity 0.7152536E-02 Gb(Abramov) 0.1706975E+00 Vb(Abramov) -0.2136979E+00 Hb(Abramov) -0.4300038E-01 Ex_ueg -0.4443974E-01 Ec_ueg -0.6644298E-02 Delta_ex -0.5244125E-01 Delta_ec 0.1420622E-01 Delta_et -0.1839425E+00 Pxc 0.6688403E+01 Qxc -0.3691428E+01 3,-1 93 3 +1 2.398826 -1.242574 -0.666931 Rho 0.2212011E-01 |GRAD(Rho)| 0.3390528E-16 GRAD(Rho)x 0.2684702E-16 GRAD(Rho)y 0.5576279E-17 GRAD(Rho)z 0.1994268E-16 Laplacian 0.8599051E-01 (-1/4)Del**2(Rho)) -0.2149763E-01 Diamond 0.1062716E-01 Metallicity 0.1396823E+01 Ellipticity -0.7006009E+01 Gb(Abramov) 0.1933648E-01 Vb(Abramov) -0.1717534E-01 Hb(Abramov) 0.2161144E-02 Ex_ueg -0.4586008E-02 Ec_ueg -0.9448389E-03 Delta_ex -0.5320484E-02 Delta_ec 0.1715671E-02 Delta_et -0.1461358E-01 Pxc 0.4853746E+01 Qxc -0.3101109E+01 3,+1 94 3 -1 0.041583 -0.059255 -4.588734 Rho 0.1807640E+00 |GRAD(Rho)| 0.2003175E-14 GRAD(Rho)x -0.1129481E-14 GRAD(Rho)y 0.1164132E-14 GRAD(Rho)z 0.1175492E-14 Laplacian 0.6882910E+00 (-1/4)Del**2(Rho)) -0.1720727E+00 Diamond 0.1754098E+01 Metallicity 0.5785769E+01 Ellipticity 0.2340854E-01 Gb(Abramov) 0.2806440E+00 Vb(Abramov) -0.3892153E+00 Hb(Abramov) -0.1085713E+00 Ex_ueg -0.7548622E-01 Ec_ueg -0.1044115E-01 Delta_ex -0.7749789E-01 Delta_ec 0.1677454E-01 Delta_et -0.2288240E+00 Pxc 0.7229682E+01 Qxc -0.4619972E+01 3,-1 95 3 +1 1.775228 -2.306880 0.308246 Rho 0.2590374E-01 |GRAD(Rho)| 0.2915137E-16 GRAD(Rho)x -0.2871172E-16 GRAD(Rho)y -0.1705585E-17 GRAD(Rho)z 0.4746660E-17 Laplacian 0.9764695E-01 (-1/4)Del**2(Rho)) -0.2441174E-01 Diamond 0.1141207E-01 Metallicity 0.1600388E+01 Ellipticity -0.2366590E+01 Gb(Abramov) 0.2278587E-01 Vb(Abramov) -0.2116000E-01 Hb(Abramov) 0.1625869E-02 Ex_ueg -0.5660678E-02 Ec_ueg -0.1134323E-02 Delta_ex -0.5923992E-02 Delta_ec 0.1287301E-02 Delta_et -0.1153839E-01 Pxc 0.4990358E+01 Qxc -0.4601869E+01 3,+1 96 3 -1 1.509305 -1.902011 0.882022 Rho 0.4221020E-01 |GRAD(Rho)| 0.4373904E-14 GRAD(Rho)x -0.3644426E-14 GRAD(Rho)y -0.2394574E-14 GRAD(Rho)z 0.3394336E-15 Laplacian 0.1707315E+00 (-1/4)Del**2(Rho)) -0.4268287E-01 Diamond 0.7393225E-01 Metallicity 0.2065357E+01 Ellipticity 0.1606385E-01 Gb(Abramov) 0.4314781E-01 Vb(Abramov) -0.4361275E-01 Hb(Abramov) -0.4649392E-03 Ex_ueg -0.1085446E-01 Ec_ueg -0.1989038E-02 Delta_ex -0.1375021E-01 Delta_ec 0.5593262E-02 Delta_et -0.5647236E-01 Pxc 0.5457142E+01 Qxc -0.2458354E+01 3,-1 97 3 -1 -0.010399 -0.079905 4.662311 Rho 0.1786456E+00 |GRAD(Rho)| 0.2258834E-14 GRAD(Rho)x -0.3834010E-15 GRAD(Rho)y 0.1093045E-15 GRAD(Rho)z -0.2223373E-14 Laplacian 0.6758765E+00 (-1/4)Del**2(Rho)) -0.1689691E+00 Diamond 0.1703301E+01 Metallicity 0.5777410E+01 Ellipticity 0.2175012E-01 Gb(Abramov) 0.2753467E+00 Vb(Abramov) -0.3817244E+00 Hb(Abramov) -0.1063776E+00 Ex_ueg -0.7430904E-01 Ec_ueg -0.1030182E-01 Delta_ex -0.7591490E-01 Delta_ec 0.1659419E-01 Delta_et -0.2262854E+00 Pxc 0.7213192E+01 Qxc -0.4574788E+01 3,-1 98 3 +3 1.666729 -0.054356 1.644198 Rho 0.3454134E-02 |GRAD(Rho)| 0.4370315E-17 GRAD(Rho)x -0.3579326E-17 GRAD(Rho)y -0.2311145E-17 GRAD(Rho)z 0.9729805E-18 Laplacian 0.1373887E-01 (-1/4)Del**2(Rho)) -0.3434718E-02 Diamond 0.8754849E-04 Metallicity 0.3958775E+00 Ellipticity -0.1083879E+00 Gb(Abramov) 0.2516434E-02 Vb(Abramov) -0.1598149E-02 Hb(Abramov) 0.9182849E-03 Ex_ueg -0.3856299E-03 Ec_ueg -0.8100679E-04 Delta_ex -0.4739726E-03 Delta_ec 0.1409813E-03 Delta_et -0.8056973E-03 Pxc 0.4760464E+01 Qxc -0.3361953E+01 3,+3 99 3 -1 0.820105 3.020992 -2.034574 Rho 0.1545206E+00 |GRAD(Rho)| 0.9224207E-13 GRAD(Rho)x 0.8495163E-13 GRAD(Rho)y -0.3517638E-13 GRAD(Rho)z 0.7378504E-14 Laplacian 0.6015048E+00 (-1/4)Del**2(Rho)) -0.1503762E+00 Diamond 0.1263993E+01 Metallicity 0.5097433E+01 Ellipticity 0.3523222E-01 Gb(Abramov) 0.2280062E+00 Vb(Abramov) -0.3056363E+00 Hb(Abramov) -0.7763004E-01 Ex_ueg -0.6123979E-01 Ec_ueg -0.8733525E-02 Delta_ex -0.6507763E-01 Delta_ec 0.1516241E-01 Delta_et -0.2026940E+00 Pxc 0.7012036E+01 Qxc -0.4292039E+01 3,-1 100 3 -1 0.816037 3.054906 2.033875 Rho 0.1200201E+00 |GRAD(Rho)| 0.4670653E-15 GRAD(Rho)x -0.4210635E-15 GRAD(Rho)y 0.1972570E-15 GRAD(Rho)z 0.4410501E-16 Laplacian 0.4897721E+00 (-1/4)Del**2(Rho)) -0.1224430E+00 Diamond 0.7796202E+00 Metallicity 0.4108744E+01 Ellipticity 0.5431878E-02 Gb(Abramov) 0.1654765E+00 Vb(Abramov) -0.2085100E+00 Hb(Abramov) -0.4303349E-01 Ex_ueg -0.4372438E-01 Ec_ueg -0.6553008E-02 Delta_ex -0.5010554E-01 Delta_ec 0.1360001E-01 Delta_et -0.1756111E+00 Pxc 0.6672414E+01 Qxc -0.3684227E+01 3,-1 101 3 +1 0.629022 1.611688 0.001993 Rho 0.6546653E-02 |GRAD(Rho)| 0.9473062E-17 GRAD(Rho)x -0.5991696E-17 GRAD(Rho)y -0.7046056E-17 GRAD(Rho)z -0.2047336E-17 Laplacian 0.2527382E-01 (-1/4)Del**2(Rho)) -0.6318455E-02 Diamond 0.4779584E-03 Metallicity 0.6246563E+00 Ellipticity -0.1377729E+01 Gb(Abramov) 0.4870114E-02 Vb(Abramov) -0.3421773E-02 Hb(Abramov) 0.1448341E-02 Ex_ueg -0.9045047E-03 Ec_ueg -0.2140670E-03 Delta_ex -0.1085818E-02 Delta_ec 0.3687056E-03 Delta_et -0.2336579E-02 Pxc 0.4225335E+01 Qxc -0.2944945E+01 3,+1 102 3 -1 1.016100 -3.173658 -1.746793 Rho 0.2138697E+00 |GRAD(Rho)| 0.7077465E-15 GRAD(Rho)x 0.5741935E-15 GRAD(Rho)y 0.4082021E-15 GRAD(Rho)z 0.6766099E-16 Laplacian 0.8339528E+00 (-1/4)Del**2(Rho)) -0.2084882E+00 Diamond 0.2549253E+01 Metallicity 0.6320047E+01 Ellipticity 0.3897998E-02 Gb(Abramov) 0.3586014E+00 Vb(Abramov) -0.5087145E+00 Hb(Abramov) -0.1501131E+00 Ex_ueg -0.9446059E-01 Ec_ueg -0.1265153E-01 Delta_ex -0.9767631E-01 Delta_ec 0.1884400E-01 Delta_et -0.2587820E+00 Pxc 0.7466336E+01 Qxc -0.5183417E+01 3,-1 103 3 +1 0.509400 1.009727 -2.550566 Rho 0.2207725E-01 |GRAD(Rho)| 0.2199442E-16 GRAD(Rho)x -0.1559709E-17 GRAD(Rho)y 0.5555721E-17 GRAD(Rho)z 0.2122394E-16 Laplacian 0.8081433E-01 (-1/4)Del**2(Rho)) -0.2020358E-01 Diamond 0.8361968E-02 Metallicity 0.1481494E+01 Ellipticity -0.2900857E+01 Gb(Abramov) 0.1845764E-01 Vb(Abramov) -0.1671169E-01 Hb(Abramov) 0.1745947E-02 Ex_ueg -0.4574165E-02 Ec_ueg -0.9427152E-03 Delta_ex -0.4792751E-02 Delta_ec 0.1246444E-02 Delta_et -0.1070919E-01 Pxc 0.4852117E+01 Qxc -0.3845140E+01 3,+1 104 3 +1 0.476583 0.979366 2.612515 Rho 0.2189124E-01 |GRAD(Rho)| 0.1503010E-14 GRAD(Rho)x -0.2644582E-15 GRAD(Rho)y -0.7024340E-15 GRAD(Rho)z 0.1302186E-14 Laplacian 0.7748157E-01 (-1/4)Del**2(Rho)) -0.1937039E-01 Diamond 0.7509301E-02 Metallicity 0.1523581E+01 Ellipticity -0.2683133E+01 Gb(Abramov) 0.1783232E-01 Vb(Abramov) -0.1629425E-01 Hb(Abramov) 0.1538072E-02 Ex_ueg -0.4522851E-02 Ec_ueg -0.9335041E-03 Delta_ex -0.4530877E-02 Delta_ec 0.1099006E-02 Delta_et -0.9456909E-02 Pxc 0.4845026E+01 Qxc -0.4122707E+01 3,+1 105 3 -1 0.639689 0.794461 3.600739 Rho 0.7443256E-01 |GRAD(Rho)| 0.1089420E-13 GRAD(Rho)x 0.1026040E-13 GRAD(Rho)y -0.2180869E-14 GRAD(Rho)z 0.2941341E-14 Laplacian 0.3089850E+00 (-1/4)Del**2(Rho)) -0.7724624E-01 Diamond 0.2740533E+00 Metallicity 0.2937294E+01 Ellipticity 0.5704548E-02 Gb(Abramov) 0.8931331E-01 Vb(Abramov) -0.1013804E+00 Hb(Abramov) -0.1206707E-01 Ex_ueg -0.2312432E-01 Ec_ueg -0.3804381E-02 Delta_ex -0.2828097E-01 Delta_ec 0.9405580E-02 Delta_et -0.1098066E+00 Pxc 0.6078340E+01 Qxc -0.3006829E+01 3,-1 106 3 -1 0.670771 0.802163 -3.520363 Rho 0.7002267E-01 |GRAD(Rho)| 0.3026300E-12 GRAD(Rho)x -0.2091312E-12 GRAD(Rho)y -0.2185314E-12 GRAD(Rho)z 0.9650479E-14 Laplacian 0.2942403E+00 (-1/4)Del**2(Rho)) -0.7356008E-01 Diamond 0.2439474E+00 Metallicity 0.2785964E+01 Ellipticity 0.1791018E-01 Gb(Abramov) 0.8319601E-01 Vb(Abramov) -0.9283193E-01 Hb(Abramov) -0.9635926E-02 Ex_ueg -0.2131588E-01 Ec_ueg -0.3548393E-02 Delta_ex -0.2661505E-01 Delta_ec 0.9145669E-02 Delta_et -0.1052915E+00 Pxc 0.6007194E+01 Qxc -0.2910127E+01 3,-1 107 3 -1 0.769999 1.684811 -1.629620 Rho 0.3177360E-01 |GRAD(Rho)| 0.2293360E-15 GRAD(Rho)x 0.1755688E-15 GRAD(Rho)y 0.1302893E-15 GRAD(Rho)z -0.6924823E-16 Laplacian 0.1159724E+00 (-1/4)Del**2(Rho)) -0.2899310E-01 Diamond 0.2992505E-01 Metallicity 0.1893953E+01 Ellipticity 0.6850107E-01 Gb(Abramov) 0.2848067E-01 Vb(Abramov) -0.2796823E-01 Hb(Abramov) 0.5124364E-03 Ex_ueg -0.7432593E-02 Ec_ueg -0.1435450E-02 Delta_ex -0.8389350E-02 Delta_ec 0.3210185E-02 Delta_et -0.2996361E-01 Pxc 0.5177885E+01 Qxc -0.2613354E+01 3,-1 108 3 -1 0.793642 1.659782 1.644097 Rho 0.3390988E-01 |GRAD(Rho)| 0.9669706E-16 GRAD(Rho)x 0.5074680E-16 GRAD(Rho)y 0.8230704E-16 GRAD(Rho)z 0.7969521E-18 Laplacian 0.1358510E+00 (-1/4)Del**2(Rho)) -0.3396276E-01 Diamond 0.4311090E-01 Metallicity 0.1802024E+01 Ellipticity 0.5307608E-01 Gb(Abramov) 0.3284213E-01 Vb(Abramov) -0.3172149E-01 Hb(Abramov) 0.1120636E-02 Ex_ueg -0.8106250E-02 Ec_ueg -0.1546991E-02 Delta_ex -0.1033513E-01 Delta_ec 0.4380168E-02 Delta_et -0.4162107E-01 Pxc 0.5240012E+01 Qxc -0.2359529E+01 3,-1 109 3 +3 1.615801 -0.015596 -1.585831 Rho 0.3665803E-02 |GRAD(Rho)| 0.1399738E-15 GRAD(Rho)x -0.1166416E-15 GRAD(Rho)y 0.7717403E-16 GRAD(Rho)z -0.5620140E-17 Laplacian 0.1497174E-01 (-1/4)Del**2(Rho)) -0.3742934E-02 Diamond 0.9952758E-04 Metallicity 0.4011340E+00 Ellipticity -0.1534686E+00 Gb(Abramov) 0.2745526E-02 Vb(Abramov) -0.1748118E-02 Hb(Abramov) 0.9974084E-03 Ex_ueg -0.4174559E-03 Ec_ueg -0.8995659E-04 Delta_ex -0.5186738E-03 Delta_ec 0.1439425E-03 Delta_et -0.8473710E-03 Pxc 0.4640637E+01 Qxc -0.3603340E+01 3,+3 110 3 +1 2.035601 0.032960 -2.144879 Rho 0.4467629E-02 |GRAD(Rho)| 0.9265301E-13 GRAD(Rho)x -0.1144290E-13 GRAD(Rho)y -0.9180925E-13 GRAD(Rho)z 0.4970009E-14 Laplacian 0.1769005E-01 (-1/4)Del**2(Rho)) -0.4422512E-02 Diamond 0.3676368E-03 Metallicity 0.4720769E+00 Ellipticity -0.3775697E+01 Gb(Abramov) 0.3296302E-02 Vb(Abramov) -0.2170092E-02 Hb(Abramov) 0.1126210E-02 Ex_ueg -0.5434437E-03 Ec_ueg -0.1240751E-03 Delta_ex -0.8748450E-03 Delta_ec 0.5821313E-03 Delta_et -0.3045990E-02 Pxc 0.4379956E+01 Qxc -0.1502831E+01 3,+1 111 3 -1 1.506750 -1.933107 -2.327780 Rho 0.1495702E+00 |GRAD(Rho)| 0.6807737E-13 GRAD(Rho)x 0.3463981E-13 GRAD(Rho)y 0.5493105E-13 GRAD(Rho)z -0.2042528E-13 Laplacian 0.6151514E+00 (-1/4)Del**2(Rho)) -0.1537878E+00 Diamond 0.1240167E+01 Metallicity 0.4721060E+01 Ellipticity 0.2670607E-02 Gb(Abramov) 0.2235322E+00 Vb(Abramov) -0.2932765E+00 Hb(Abramov) -0.6974432E-01 Ex_ueg -0.5863790E-01 Ec_ueg -0.8416005E-02 Delta_ex -0.6599341E-01 Delta_ec 0.1558058E-01 Delta_et -0.2072373E+00 Pxc 0.6967427E+01 Qxc -0.4235619E+01 3,-1 112 3 -1 1.524300 -1.889213 -0.851039 Rho 0.4779438E-01 |GRAD(Rho)| 0.3292958E-15 GRAD(Rho)x 0.5159744E-16 GRAD(Rho)y -0.1496000E-15 GRAD(Rho)z -0.2887789E-15 Laplacian 0.1769512E+00 (-1/4)Del**2(Rho)) -0.4423781E-01 Diamond 0.8315686E-01 Metallicity 0.2451250E+01 Ellipticity 0.4089223E-01 Gb(Abramov) 0.4756486E-01 Vb(Abramov) -0.5089192E-01 Hb(Abramov) -0.3327056E-02 Ex_ueg -0.1281015E-01 Ec_ueg -0.2293323E-02 Delta_ex -0.1434574E-01 Delta_ec 0.5175466E-02 Delta_et -0.5390853E-01 Pxc 0.5585846E+01 Qxc -0.2771874E+01 3,-1 113 3 -1 1.496687 -1.951409 2.410064 Rho 0.1310326E+00 |GRAD(Rho)| 0.2368848E-15 GRAD(Rho)x -0.5128954E-16 GRAD(Rho)y -0.5789640E-16 GRAD(Rho)z -0.2239013E-15 Laplacian 0.5522518E+00 (-1/4)Del**2(Rho)) -0.1380630E+00 Diamond 0.9716414E+00 Metallicity 0.4218018E+01 Ellipticity 0.6808369E-02 Gb(Abramov) 0.1891006E+00 Vb(Abramov) -0.2401383E+00 Hb(Abramov) -0.5103769E-01 Ex_ueg -0.4915386E-01 Ec_ueg -0.7240624E-02 Delta_ex -0.5762713E-01 Delta_ec 0.1491287E-01 Delta_et -0.1953402E+00 Pxc 0.6788623E+01 Qxc -0.3864256E+01 3,-1 114 3 -1 1.552578 2.006360 -2.720394 Rho 0.1710546E+00 |GRAD(Rho)| 0.9372082E-09 GRAD(Rho)x -0.1557561E-09 GRAD(Rho)y -0.5180661E-09 GRAD(Rho)z -0.7653148E-09 Laplacian 0.6614472E+00 (-1/4)Del**2(Rho)) -0.1653618E+00 Diamond 0.1561341E+01 Metallicity 0.5491308E+01 Ellipticity 0.2593266E-01 Gb(Abramov) 0.2615833E+00 Vb(Abramov) -0.3578048E+00 Hb(Abramov) -0.9622148E-01 Ex_ueg -0.7012905E-01 Ec_ueg -0.9804667E-02 Delta_ex -0.7331672E-01 Delta_ec 0.1611177E-01 Delta_et -0.2177609E+00 Pxc 0.7152619E+01 Qxc -0.4550506E+01 3,-1 115 3 -1 1.531926 1.989933 2.790092 Rho 0.1558307E+00 |GRAD(Rho)| 0.5042757E-15 GRAD(Rho)x -0.3199074E-16 GRAD(Rho)y -0.2577962E-15 GRAD(Rho)z 0.4322172E-15 Laplacian 0.6149083E+00 (-1/4)Del**2(Rho)) -0.1537271E+00 Diamond 0.1320182E+01 Metallicity 0.5056977E+01 Ellipticity 0.2842917E-01 Gb(Abramov) 0.2320504E+00 Vb(Abramov) -0.3103738E+00 Hb(Abramov) -0.7832336E-01 Ex_ueg -0.6193302E-01 Ec_ueg -0.8817799E-02 Delta_ex -0.6680722E-01 Delta_ec 0.1571858E-01 Delta_et -0.2109772E+00 Pxc 0.7023637E+01 Qxc -0.4250208E+01 3,-1 116 3 -1 2.151645 -3.080790 -0.838447 Rho 0.1514199E+00 |GRAD(Rho)| 0.4888266E-15 GRAD(Rho)x -0.4763713E-16 GRAD(Rho)y 0.1677803E-16 GRAD(Rho)z -0.4862105E-15 Laplacian 0.5823750E+00 (-1/4)Del**2(Rho)) -0.1455937E+00 Diamond 0.1196822E+01 Metallicity 0.5089970E+01 Ellipticity 0.3559108E-01 Gb(Abramov) 0.2205738E+00 Vb(Abramov) -0.2955539E+00 Hb(Abramov) -0.7498005E-01 Ex_ueg -0.5960676E-01 Ec_ueg -0.8534468E-02 Delta_ex -0.6271825E-01 Delta_ec 0.1479797E-01 Delta_et -0.1973788E+00 Pxc 0.6984239E+01 Qxc -0.4238302E+01 3,-1 117 3 -1 2.143088 -3.090908 0.804883 Rho 0.1003927E+00 |GRAD(Rho)| 0.6621394E-15 GRAD(Rho)x 0.6834539E-16 GRAD(Rho)y -0.1149796E-15 GRAD(Rho)z -0.6484884E-15 Laplacian 0.4127313E+00 (-1/4)Del**2(Rho)) -0.1031828E+00 Diamond 0.5340795E+00 Metallicity 0.3620616E+01 Ellipticity 0.1898414E-01 Gb(Abramov) 0.1310528E+00 Vb(Abramov) -0.1589227E+00 Hb(Abramov) -0.2786995E-01 Ex_ueg -0.3446046E-01 Ec_ueg -0.5348845E-02 Delta_ex -0.4057028E-01 Delta_ec 0.1205570E-01 Delta_et -0.1505575E+00 Pxc 0.6442599E+01 Qxc -0.3365238E+01 3,-1 118 3 +1 2.516131 1.779455 -0.006058 Rho 0.1224385E-01 |GRAD(Rho)| 0.2106542E-16 GRAD(Rho)x 0.4829166E-17 GRAD(Rho)y -0.8073830E-17 GRAD(Rho)z 0.1884793E-16 Laplacian 0.5958678E-01 (-1/4)Del**2(Rho)) -0.1489669E-01 Diamond 0.2363788E-02 Metallicity 0.7521885E+00 Ellipticity -0.1251182E+01 Gb(Abramov) 0.1179865E-01 Vb(Abramov) -0.8700606E-02 Hb(Abramov) 0.3098045E-02 Ex_ueg -0.2084215E-02 Ec_ueg -0.4708377E-03 Delta_ex -0.2919042E-02 Delta_ec 0.7278962E-03 Delta_et -0.5519521E-02 Pxc 0.4426610E+01 Qxc -0.4010245E+01 3,+1 119 3 -1 2.411311 1.793724 1.578058 Rho 0.1190694E+00 |GRAD(Rho)| 0.7189255E-16 GRAD(Rho)x 0.2169760E-16 GRAD(Rho)y 0.6410345E-16 GRAD(Rho)z 0.2425902E-16 Laplacian 0.5142558E+00 (-1/4)Del**2(Rho)) -0.1285640E+00 Diamond 0.8190877E+00 Metallicity 0.3861603E+01 Ellipticity 0.1208657E-01 Gb(Abramov) 0.1684531E+00 Vb(Abramov) -0.2083423E+00 Hb(Abramov) -0.3988918E-01 Ex_ueg -0.4326321E-01 Ec_ueg -0.6494038E-02 Delta_ex -0.5262382E-01 Delta_ec 0.1450646E-01 Delta_et -0.1873595E+00 Pxc 0.6661989E+01 Qxc -0.3627614E+01 3,-1 120 3 -1 2.378104 -3.207204 -2.357355 Rho 0.2077114E+00 |GRAD(Rho)| 0.4690945E-15 GRAD(Rho)x 0.1107513E-15 GRAD(Rho)y 0.3696587E-15 GRAD(Rho)z 0.2667137E-15 Laplacian 0.7678086E+00 (-1/4)Del**2(Rho)) -0.1919521E+00 Diamond 0.2297883E+01 Metallicity 0.6538240E+01 Ellipticity 0.1375749E-01 Gb(Abramov) 0.3371396E+00 Vb(Abramov) -0.4823271E+00 Hb(Abramov) -0.1451875E+00 Ex_ueg -0.9085153E-01 Ec_ueg -0.1223573E-01 Delta_ex -0.8946018E-01 Delta_ec 0.1785970E-01 Delta_et -0.2461732E+00 Pxc 0.7425104E+01 Qxc -0.5009054E+01 3,-1 121 3 -1 2.431038 -3.234146 2.378063 Rho 0.1799092E+00 |GRAD(Rho)| 0.1825357E-14 GRAD(Rho)x -0.9573505E-15 GRAD(Rho)y -0.1300826E-14 GRAD(Rho)z 0.8504482E-15 Laplacian 0.6810397E+00 (-1/4)Del**2(Rho)) -0.1702599E+00 Diamond 0.1728197E+01 Metallicity 0.5801359E+01 Ellipticity 0.1945716E-01 Gb(Abramov) 0.2781298E+00 Vb(Abramov) -0.3859996E+00 Hb(Abramov) -0.1078698E+00 Ex_ueg -0.7501065E-01 Ec_ueg -0.1038490E-01 Delta_ex -0.7660912E-01 Delta_ec 0.1665241E-01 Delta_et -0.2271432E+00 Pxc 0.7223049E+01 Qxc -0.4600483E+01 3,-1 122 3 +1 2.322020 -1.484816 0.818746 Rho 0.1972253E-01 |GRAD(Rho)| 0.4078240E-16 GRAD(Rho)x -0.3607104E-16 GRAD(Rho)y 0.1654539E-16 GRAD(Rho)z -0.9398641E-17 Laplacian 0.7095475E-01 (-1/4)Del**2(Rho)) -0.1773869E-01 Diamond 0.6116621E-02 Metallicity 0.1398200E+01 Ellipticity -0.2523483E+01 Gb(Abramov) 0.1595950E-01 Vb(Abramov) -0.1418031E-01 Hb(Abramov) 0.1779190E-02 Ex_ueg -0.3935518E-02 Ec_ueg -0.8268610E-03 Delta_ex -0.4057669E-02 Delta_ec 0.1049402E-02 Delta_et -0.8791231E-02 Pxc 0.4759588E+01 Qxc -0.3866648E+01 3,+1 123 3 +3 2.738069 -1.873034 0.007575 Rho 0.1096647E-01 |GRAD(Rho)| 0.3202692E-17 GRAD(Rho)x 0.1914512E-17 GRAD(Rho)y 0.2440092E-17 GRAD(Rho)z 0.7986415E-18 Laplacian 0.4879759E-01 (-1/4)Del**2(Rho)) -0.1219940E-01 Diamond 0.9466142E-03 Metallicity 0.7644097E+00 Ellipticity -0.4513205E+00 Gb(Abramov) 0.9687154E-02 Vb(Abramov) -0.7174911E-02 Hb(Abramov) 0.2512243E-02 Ex_ueg -0.1799454E-02 Ec_ueg -0.4120703E-03 Delta_ex -0.2087796E-02 Delta_ec 0.1786381E-03 Delta_et -0.1675557E-02 Pxc 0.4366862E+01 Qxc -0.1168729E+02 3,+3 124 3 -1 2.445330 -0.641085 -0.006752 Rho 0.2852700E-01 |GRAD(Rho)| 0.2701025E-15 GRAD(Rho)x 0.2524384E-15 GRAD(Rho)y 0.9489411E-16 GRAD(Rho)z 0.1501134E-16 Laplacian 0.1019272E+00 (-1/4)Del**2(Rho)) -0.2548180E-01 Diamond 0.2221056E-01 Metallicity 0.1800597E+01 Ellipticity 0.6213021E-01 Gb(Abramov) 0.2463494E-01 Vb(Abramov) -0.2378808E-01 Hb(Abramov) 0.8468568E-03 Ex_ueg -0.6437637E-02 Ec_ueg -0.1267881E-02 Delta_ex -0.7134465E-02 Delta_ec 0.2741463E-02 Delta_et -0.2485111E-01 Pxc 0.5077476E+01 Qxc -0.2602430E+01 3,-1 125 3 -1 2.357633 3.206208 2.251022 Rho 0.1862187E+00 |GRAD(Rho)| 0.1213097E-14 GRAD(Rho)x 0.9460748E-15 GRAD(Rho)y 0.6788732E-15 GRAD(Rho)z 0.3401142E-15 Laplacian 0.7063606E+00 (-1/4)Del**2(Rho)) -0.1765901E+00 Diamond 0.1861536E+01 Metallicity 0.5924142E+01 Ellipticity 0.2362892E-02 Gb(Abramov) 0.2920843E+00 Vb(Abramov) -0.4075784E+00 Hb(Abramov) -0.1154941E+00 Ex_ueg -0.7853852E-01 Ec_ueg -0.1080110E-01 Delta_ex -0.8010012E-01 Delta_ec 0.1702632E-01 Delta_et -0.2328074E+00 Pxc 0.7271345E+01 Qxc -0.4704489E+01 3,-1 126 3 -1 2.327247 3.237349 -2.219055 Rho 0.2108551E+00 |GRAD(Rho)| 0.8985248E-13 GRAD(Rho)x 0.7894830E-13 GRAD(Rho)y 0.3810000E-13 GRAD(Rho)z -0.1972370E-13 Laplacian 0.7688977E+00 (-1/4)Del**2(Rho)) -0.1922244E+00 Diamond 0.2344296E+01 Metallicity 0.6694501E+01 Ellipticity 0.3991476E-02 Gb(Abramov) 0.3426240E+00 Vb(Abramov) -0.4930236E+00 Hb(Abramov) -0.1503996E+00 Ex_ueg -0.9268951E-01 Ec_ueg -0.1244773E-01 Delta_ex -0.8994072E-01 Delta_ec 0.1782429E-01 Delta_et -0.2460029E+00 Pxc 0.7446301E+01 Qxc -0.5045965E+01 3,-1 127 3 -1 2.734198 -2.005161 -1.547654 Rho 0.8223672E-01 |GRAD(Rho)| 0.8934317E-16 GRAD(Rho)x 0.7395953E-16 GRAD(Rho)y -0.3155028E-16 GRAD(Rho)z 0.3894573E-16 Laplacian 0.3268862E+00 (-1/4)Del**2(Rho)) -0.8172155E-01 Diamond 0.3167392E+00 Metallicity 0.3278382E+01 Ellipticity 0.2474170E-01 Gb(Abramov) 0.9913344E-01 Vb(Abramov) -0.1165453E+00 Hb(Abramov) -0.1741189E-01 Ex_ueg -0.2641229E-01 Ec_ueg -0.4262238E-02 Delta_ex -0.3036209E-01 Delta_ec 0.9337378E-02 Delta_et -0.1111784E+00 Pxc 0.6196813E+01 Qxc -0.3251671E+01 3,-1 128 3 +1 3.064133 -2.050969 -0.016038 Rho 0.1150273E-01 |GRAD(Rho)| 0.2303918E-13 GRAD(Rho)x 0.8924503E-14 GRAD(Rho)y 0.1566802E-13 GRAD(Rho)z 0.1434121E-13 Laplacian 0.5195840E-01 (-1/4)Del**2(Rho)) -0.1298960E-01 Diamond 0.1734547E-02 Metallicity 0.7773657E+00 Ellipticity -0.1228826E+01 Gb(Abramov) 0.1034268E-01 Vb(Abramov) -0.7695756E-02 Hb(Abramov) 0.2646921E-02 Ex_ueg -0.1917724E-02 Ec_ueg -0.4366620E-03 Delta_ex -0.2455333E-02 Delta_ec 0.5488254E-03 Delta_et -0.4171450E-02 Pxc 0.4391781E+01 Qxc -0.4473796E+01 3,+1 129 3 -1 2.777687 -2.026367 1.530175 Rho 0.6036310E-01 |GRAD(Rho)| 0.6423165E-14 GRAD(Rho)x 0.4893899E-14 GRAD(Rho)y -0.1356533E-14 GRAD(Rho)z -0.3932763E-14 Laplacian 0.2530479E+00 (-1/4)Del**2(Rho)) -0.6326198E-01 Diamond 0.1748766E+00 Metallicity 0.2529471E+01 Ellipticity 0.1602560E-01 Gb(Abramov) 0.6884454E-01 Vb(Abramov) -0.7442710E-01 Hb(Abramov) -0.5582561E-02 Ex_ueg -0.1748828E-01 Ec_ueg -0.2995243E-02 Delta_ex -0.2215496E-01 Delta_ec 0.8077539E-02 Delta_et -0.8965525E-01 Pxc 0.5838685E+01 Qxc -0.2742786E+01 3,-1 130 3 -1 2.375642 1.828243 -1.582721 Rho 0.1394774E+00 |GRAD(Rho)| 0.1063087E-13 GRAD(Rho)x -0.8625370E-14 GRAD(Rho)y -0.1192446E-14 GRAD(Rho)z -0.6098895E-14 Laplacian 0.5756616E+00 (-1/4)Del**2(Rho)) -0.1439154E+00 Diamond 0.1069453E+01 Metallicity 0.4490409E+01 Ellipticity 0.1623111E-01 Gb(Abramov) 0.2036501E+00 Vb(Abramov) -0.2633848E+00 Hb(Abramov) -0.5973469E-01 Ex_ueg -0.5342243E-01 Ec_ueg -0.7773359E-02 Delta_ex -0.6073556E-01 Delta_ec 0.1487853E-01 Delta_et -0.1960002E+00 Pxc 0.6872503E+01 Qxc -0.4082094E+01 3,-1 131 3 -1 3.294620 0.575022 -0.700125 Rho 0.1250835E+00 |GRAD(Rho)| 0.4426069E-12 GRAD(Rho)x -0.1644103E-12 GRAD(Rho)y 0.2934991E-12 GRAD(Rho)z -0.2876255E-12 Laplacian 0.5216764E+00 (-1/4)Del**2(Rho)) -0.1304191E+00 Diamond 0.8479415E+00 Metallicity 0.4132490E+01 Ellipticity 0.1086512E-01 Gb(Abramov) 0.1767720E+00 Vb(Abramov) -0.2231249E+00 Hb(Abramov) -0.4635292E-01 Ex_ueg -0.4620103E-01 Ec_ueg -0.6868141E-02 Delta_ex -0.5358083E-01 Delta_ec 0.1378722E-01 Delta_et -0.1783945E+00 Pxc 0.6726860E+01 Qxc -0.3886269E+01 3,-1 132 3 -1 3.598187 -0.804330 -0.751011 Rho 0.1669536E+00 |GRAD(Rho)| 0.7534217E-13 GRAD(Rho)x -0.6264219E-13 GRAD(Rho)y -0.6474720E-14 GRAD(Rho)z 0.4135792E-13 Laplacian 0.6488503E+00 (-1/4)Del**2(Rho)) -0.1622126E+00 Diamond 0.1491307E+01 Metallicity 0.5376026E+01 Ellipticity 0.3634586E-01 Gb(Abramov) 0.2534849E+00 Vb(Abramov) -0.3447572E+00 Hb(Abramov) -0.9127233E-01 Ex_ueg -0.6789627E-01 Ec_ueg -0.9537476E-02 Delta_ex -0.7151730E-01 Delta_ec 0.1596140E-01 Delta_et -0.2152796E+00 Pxc 0.7118893E+01 Qxc -0.4480641E+01 3,-1 133 3 -1 3.653867 -0.815763 0.692600 Rho 0.1824805E+00 |GRAD(Rho)| 0.8714056E-14 GRAD(Rho)x -0.8636897E-14 GRAD(Rho)y -0.1042759E-14 GRAD(Rho)z -0.5014435E-15 Laplacian 0.7005077E+00 (-1/4)Del**2(Rho)) -0.1751269E+00 Diamond 0.1792419E+01 Metallicity 0.5775119E+01 Ellipticity 0.2830809E-01 Gb(Abramov) 0.2853144E+00 Vb(Abramov) -0.3955019E+00 Hb(Abramov) -0.1101875E+00 Ex_ueg -0.7644344E-01 Ec_ueg -0.1055424E-01 Delta_ex -0.7896003E-01 Delta_ec 0.1684921E-01 Delta_et -0.2295270E+00 Pxc 0.7242915E+01 Qxc -0.4686273E+01 3,-1 134 3 -1 4.621986 0.103882 -0.053604 Rho 0.2114822E+00 |GRAD(Rho)| 0.4274100E-14 GRAD(Rho)x -0.4173636E-14 GRAD(Rho)y -0.9132506E-15 GRAD(Rho)z 0.1210884E-15 Laplacian 0.7674960E+00 (-1/4)Del**2(Rho)) -0.1918740E+00 Diamond 0.2350058E+01 Metallicity 0.6740002E+01 Ellipticity 0.1132323E-02 Gb(Abramov) 0.3434545E+00 Vb(Abramov) -0.4950350E+00 Hb(Abramov) -0.1515805E+00 Ex_ueg -0.9305723E-01 Ec_ueg -0.1249008E-01 Delta_ex -0.8985575E-01 Delta_ec 0.1779581E-01 Delta_et -0.2457309E+00 Pxc 0.7450492E+01 Qxc -0.5049263E+01 3,-1 135 3 -1 -1.575539 2.082753 2.815875 Rho 0.1443608E+00 |GRAD(Rho)| 0.1136155E-11 GRAD(Rho)x 0.1663608E-12 GRAD(Rho)y -0.6019061E-12 GRAD(Rho)z 0.9491473E-12 Laplacian 0.5787211E+00 (-1/4)Del**2(Rho)) -0.1446803E+00 Diamond 0.1138939E+01 Metallicity 0.4730341E+01 Ellipticity 0.4290986E-01 Gb(Abramov) 0.2105180E+00 Vb(Abramov) -0.2763558E+00 Hb(Abramov) -0.6583775E-01 Ex_ueg -0.5593075E-01 Ec_ueg -0.8083505E-02 Delta_ex -0.6176632E-01 Delta_ec 0.1517723E-01 Delta_et -0.2017118E+00 Pxc 0.6919121E+01 Qxc -0.4069670E+01 3,-1 136 3 -1 -0.187674 0.311662 -0.658810 Rho 0.1587185E+00 |GRAD(Rho)| 0.2591974E-14 GRAD(Rho)x 0.6505213E-18 GRAD(Rho)y 0.1731254E-14 GRAD(Rho)z -0.1929013E-14 Laplacian 0.3636974E+00 (-1/4)Del**2(Rho)) -0.9092435E-01 Diamond 0.8087603E+00 Metallicity 0.8815604E+01 Ellipticity 0.1032171E-02 Gb(Abramov) 0.1942084E+00 Vb(Abramov) -0.2974925E+00 Hb(Abramov) -0.1032841E+00 Ex_ueg -0.6346803E-01 Ec_ueg -0.9003938E-02 Delta_ex -0.3979053E-01 Delta_ec 0.9427740E-02 Delta_et -0.1272815E+00 Pxc 0.7048919E+01 Qxc -0.4220580E+01 3,-1 137 3 -1 -0.170363 0.313373 0.686832 Rho 0.1626932E+00 |GRAD(Rho)| 0.2697921E-15 GRAD(Rho)x 0.1626303E-16 GRAD(Rho)y 0.1006140E-15 GRAD(Rho)z 0.2498002E-15 Laplacian 0.3820050E+00 (-1/4)Del**2(Rho)) -0.9550126E-01 Diamond 0.8710088E+00 Metallicity 0.8746341E+01 Ellipticity 0.5141232E-02 Gb(Abramov) 0.2028819E+00 Vb(Abramov) -0.3102626E+00 Hb(Abramov) -0.1073807E+00 Ex_ueg -0.6559604E-01 Ec_ueg -0.9260952E-02 Delta_ex -0.4201245E-01 Delta_ec 0.9776388E-02 Delta_et -0.1322713E+00 Pxc 0.7083077E+01 Qxc -0.4297338E+01 3,-1 138 3 -1 -0.146880 0.399626 2.499553 Rho 0.4117070E-01 |GRAD(Rho)| 0.4639687E-15 GRAD(Rho)x 0.5952961E-17 GRAD(Rho)y 0.1743380E-15 GRAD(Rho)z -0.4299277E-15 Laplacian 0.1665132E+00 (-1/4)Del**2(Rho)) -0.4162830E-01 Diamond 0.6982967E-01 Metallicity 0.2031475E+01 Ellipticity 0.1561178E-01 Gb(Abramov) 0.4184668E-01 Vb(Abramov) -0.4206506E-01 Hb(Abramov) -0.2183783E-03 Ex_ueg -0.1049952E-01 Ec_ueg -0.1932975E-02 Delta_ex -0.1333630E-01 Delta_ec 0.5468307E-02 Delta_et -0.5483628E-01 Pxc 0.5431792E+01 Qxc -0.2438835E+01 3,-1 139 3 -1 1.027718 -3.271815 1.792896 Rho 0.1901727E+00 |GRAD(Rho)| 0.1185394E-13 GRAD(Rho)x -0.9382143E-14 GRAD(Rho)y 0.6127260E-14 GRAD(Rho)z -0.3866267E-14 Laplacian 0.7414692E+00 (-1/4)Del**2(Rho)) -0.1853673E+00 Diamond 0.1994913E+01 Metallicity 0.5844764E+01 Ellipticity 0.2227823E-02 Gb(Abramov) 0.3041495E+00 Vb(Abramov) -0.4229318E+00 Hb(Abramov) -0.1187822E+00 Ex_ueg -0.8076984E-01 Ec_ueg -0.1106308E-01 Delta_ex -0.8446334E-01 Delta_ec 0.1765484E-01 Delta_et -0.2415186E+00 Pxc 0.7300848E+01 Qxc -0.4784147E+01 3,-1 140 3 -1 1.655596 2.754606 0.888490 Rho 0.1066876E+00 |GRAD(Rho)| 0.8429017E-13 GRAD(Rho)x -0.2864626E-13 GRAD(Rho)y 0.4981462E-13 GRAD(Rho)z -0.6166626E-13 Laplacian 0.4609101E+00 (-1/4)Del**2(Rho)) -0.1152275E+00 Diamond 0.6417468E+00 Metallicity 0.3588011E+01 Ellipticity 0.1774782E-01 Gb(Abramov) 0.1457246E+00 Vb(Abramov) -0.1762217E+00 Hb(Abramov) -0.3049710E-01 Ex_ueg -0.3737122E-01 Ec_ueg -0.5731917E-02 Delta_ex -0.4594681E-01 Delta_ec 0.1328391E-01 Delta_et -0.1679420E+00 Pxc 0.6519847E+01 Qxc -0.3458833E+01 3,-1 141 3 -1 1.648246 2.772014 -0.908150 Rho 0.1538211E+00 |GRAD(Rho)| 0.9373868E-14 GRAD(Rho)x 0.7239674E-14 GRAD(Rho)y -0.4706955E-14 GRAD(Rho)z 0.3647066E-14 Laplacian 0.6331869E+00 (-1/4)Del**2(Rho)) -0.1582967E+00 Diamond 0.1312893E+01 Metallicity 0.4805897E+01 Ellipticity 0.1581453E-01 Gb(Abramov) 0.2323241E+00 Vb(Abramov) -0.3063515E+00 Hb(Abramov) -0.7402738E-01 Ex_ueg -0.6087042E-01 Ec_ueg -0.8688567E-02 Delta_ex -0.6832812E-01 Delta_ec 0.1579953E-01 Delta_et -0.2106528E+00 Pxc 0.7005807E+01 Qxc -0.4324694E+01 3,-1 142 3 -1 3.324531 0.557671 0.663426 Rho 0.1448525E+00 |GRAD(Rho)| 0.2685016E-15 GRAD(Rho)x -0.1249814E-15 GRAD(Rho)y 0.1654628E-15 GRAD(Rho)z 0.1705721E-15 Laplacian 0.5951124E+00 (-1/4)Del**2(Rho)) -0.1487781E+00 Diamond 0.1154073E+01 Metallicity 0.4626198E+01 Ellipticity 0.1818399E-01 Gb(Abramov) 0.2138982E+00 Vb(Abramov) -0.2790184E+00 Hb(Abramov) -0.6512013E-01 Ex_ueg -0.5618492E-01 Ec_ueg -0.8114820E-02 Delta_ex -0.6333960E-01 Delta_ec 0.1518580E-01 Delta_et -0.2010550E+00 Pxc 0.6923743E+01 Qxc -0.4170976E+01 3,-1 143 3 -1 -3.155261 1.274417 0.559832 Rho 0.3206762E+00 |GRAD(Rho)| 0.6837993E-15 GRAD(Rho)x -0.6413306E-15 GRAD(Rho)y -0.1782663E-15 GRAD(Rho)z -0.1565173E-15 Laplacian -0.1581373E+01 (-1/4)Del**2(Rho)) 0.3953433E+00 Diamond 0.5565395E+01 Metallicity -0.6546715E+01 Ellipticity 0.4508691E-02 Gb(Abramov) 0.1678044E+00 Vb(Abramov) -0.7309521E+00 Hb(Abramov) -0.5631477E+00 Ex_ueg -0.1621091E+00 Ec_ueg -0.2019474E-01 Delta_ex 0.1575188E+00 Delta_ec 0.5533229E-01 Delta_et -0.1314029E+01 Pxc 0.8027294E+01 Qxc 0.2846779E+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 96 113 139 129 117 121 120 67 51 63 72 82 56 108 119 140 115 100 125 112 111 102 127 116 126 107 130 141 114 99 49 70 53 64 135 83 138 81 92 65 105 97 124 131 142 132 133 134 69 88 79 94 106 78 90 47 48 80 136 137 143 54 85 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 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 15 16 19 23 25 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 19 23 36 36 36 45 45 27 2.433105 1.964290 1.831156 2.282733 2.076855 1.854293 1.798980 2.424348 1.809466 1.900756 1.945472 2.098784 1.795411 2.526867 1.999775 2.045385 1.910230 2.007950 1.840166 2.396587 1.916788 1.786077 2.167320 1.923143 1.792890 2.571700 1.944825 1.908594 1.876471 1.914204 1.834871 2.452857 2.047066 2.069185 1.936778 1.978132 2.444097 1.837426 1.993898 2.088786 2.204207 1.857042 2.623597 1.987488 1.931324 1.884171 1.850223 1.791899 2.395027 2.016038 1.832116 1.852301 2.225676 2.049286 1.769817 3.298447 3.365989 1.653000 1.770864 1.758894 0.994820 1.834865 3.212041 2.435385 1.964468 1.831168 2.282996 2.077071 1.854302 1.799000 2.425983 1.809556 1.901073 1.945929 2.099153 1.795432 2.528726 2.000071 2.045629 1.910438 2.008159 1.840172 2.398630 1.917099 1.786108 2.167669 1.923584 1.792895 2.573100 1.945267 1.908999 1.876831 1.914608 1.834876 2.454986 2.047552 2.069445 1.937023 1.978352 2.446160 1.837443 1.994046 2.088998 2.204420 1.857052 2.624764 1.987951 1.931722 1.884589 1.850492 1.791911 2.397421 2.016304 1.832127 1.852310 2.225875 2.049480 1.769836 3.338903 3.412795 1.653001 1.770881 1.758916 0.994864 1.839740 3.213183 29 25 23 27 25 24 24 30 27 28 26 30 26 29 27 26 26 26 25 28 25 26 26 25 24 29 25 25 25 27 26 32 28 28 26 27 27 25 26 27 27 23 29 26 25 25 24 25 30 27 27 24 26 27 25 37 37 23 23 24 18 29 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 Ta O W Ta W W Ta O O Ta W Ta 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 1.9596 -0.9665 2.2660 2.0569 2.2670 2.3002 2.0630 -0.9615 -1.0305 1.9452 2.2823 1.9782 -1.0700 -0.9685 -1.0752 -1.0784 -1.0312 -1.0105 -0.9290 -0.9914 -1.0205 -1.0071 -0.9413 -1.0470 -0.9975 -1.0288 -0.9896 -0.9124 -1.0130 -1.0565 -1.0073 -1.0658 -0.9844 -1.0496 -1.0559 2.1491 -1.0687 -1.0666 -1.0444 -1.0286 -1.0648 -0.9591 -0.9587 -1.0434 0.2565 2.1742 1.9371 2.1590 2.1493 2.1660 2.1377 2.1561 1.9378 1.9255 2.1846 2.1463 2.1662 1.9346 1.9409 1.9325 1.9326 1.9225 1.9232 1.8614 1.9231 1.9243 1.9215 1.9411 1.9178 1.9242 1.9240 1.9243 1.9392 1.9302 1.9228 1.9313 1.9219 1.9345 1.9257 1.9235 0.9161 1.9210 1.9210 1.9267 1.9282 1.9223 1.9386 1.9380 1.9250 0.5945 6.1066 5.0029 6.1283 6.0963 6.1213 6.1131 6.1026 4.9965 5.0836 6.1135 6.1181 6.1018 5.1053 4.9982 5.1123 5.1165 5.0875 5.0621 5.0421 5.0413 5.0744 5.0597 4.9717 5.1067 5.0471 5.0831 5.0395 4.9452 5.0562 5.1136 5.0504 5.1203 5.0230 5.0981 5.1101 1.4042 5.1280 5.1210 5.0911 5.0739 5.1225 4.9931 4.9939 5.0972 0.1490 2.7264 0.0265 3.4171 2.6623 3.4162 3.4188 2.6437 0.0272 0.0215 2.7232 3.4234 2.7201 0.0301 0.0293 0.0305 0.0293 0.0213 0.0252 0.0256 0.0270 0.0218 0.0259 0.0284 0.0225 0.0262 0.0218 0.0258 0.0280 0.0266 0.0202 0.0255 0.0236 0.0269 0.0258 0.0222 10.5306 0.0197 0.0246 0.0265 0.0266 0.0200 0.0274 0.0268 0.0211 0.0000 14.0332 0.0000 14.0297 14.0352 14.0294 14.0302 14.0346 0.0000 0.0000 14.0335 14.0299 14.0337 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 Ta O W Ta W W Ta O O Ta W Ta 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 2.315300 -1.050022 2.467986 2.342885 2.469134 2.474928 2.350558 -1.045206 -1.162255 2.319375 2.470940 2.326127 -1.084751 -1.074727 -1.087396 -1.096975 -1.153885 -1.055423 -0.781730 -1.041240 -1.132391 -1.061971 -0.951893 -1.109956 -1.041400 -1.143918 -1.051419 -0.999010 -1.060008 -1.195301 -1.073498 -1.123062 -1.053848 -1.087052 -1.141014 2.272536 -1.218001 -1.121773 -1.079819 -1.069498 -1.203681 -1.040585 -1.043833 -1.175817 0.002587 1.859265 -1.008056 1.923366 1.819181 1.951686 1.904872 1.871887 -1.001205 -1.131651 1.865117 1.908293 1.860346 -0.671052 -0.925251 -0.668394 -0.675886 -1.110578 -0.761796 -1.023282 -0.768370 -1.091046 -0.798510 -0.879129 -0.814540 -0.782972 -1.101214 -0.789216 -0.923226 -0.909617 -1.180438 -0.934169 -0.951087 -0.918480 -0.923301 -1.007624 1.811277 -1.209770 -0.962046 -0.912278 -0.914074 -1.193846 -0.995492 -0.996170 -1.160105 0.318579 1.973151 -0.984580 2.043849 1.949899 2.055679 2.027854 1.986427 -0.964881 -1.114929 1.975622 2.017540 1.964729 -0.786258 -0.861691 -0.775708 -0.790948 -1.110173 -0.864921 -0.994724 -0.869339 -1.094175 -0.899754 -0.908366 -0.928340 -0.888621 -1.103548 -0.890898 -0.913886 -0.925525 -1.168331 -0.947996 -1.004042 -0.913265 -0.982051 -1.036594 1.749650 -1.194133 -1.000090 -0.972948 -0.936339 -1.181854 -0.959821 -0.965981 -1.129620 0.319931 -32.15774739 -15.84327290 -11.89502855 37.77064625 106.98813810 100.77291507 -8.65602441 10.09145425 1.36339266 -117.07959235 -286.7897 353.6524 124.3342 -394.3220 -208.0421 -411.1671 Jun20-2024 04:38:18 Nodes: 1 Procs: 1 Jun20-2024 04:38:20 Nodes: 1 Procs: 1 0 Jun20-2024 04:38:22 Nodes: 1 Procs: 1 Jun20-2024 04:38:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:38:26 Nodes: 1 Procs: 1 Jun20-2024 04:38:28 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:38:31 Nodes: 1 Procs: 1 Jun20-2024 04:38:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 04:38:36 Nodes: 1 Procs: 1 Jun20-2024 04:38:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 04:38:40 Nodes: 1 Procs: 5 *** (NO TITLE) *** -13 -14.84781261 -15.06687990 -15.09144972 -15.10163838 -15.10407958 -15.10516039 -15.10705171 -15.10805400 -15.10897480 -15.10929917 -15.10996117 -15.11000124 -15.10992646 -15.10993269 -15.11004879 -15.10999294 -15.11009507 -15.11011354 GEOMETRY CONVERGED