ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 21:40:00 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.01 0.68 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 May03-2024 21:40:00 Nodes: 1 Procs: 1 May03-2024 21:40:01 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 21:40:02 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 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 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 May03-2024 21:40:00 Nodes: 1 Procs: 1 May03-2024 21:40:01 Nodes: 1 Procs: 1 0 May03-2024 21:40:02 Nodes: 1 Procs: 1 May03-2024 21:40:03 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 21:40:04 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 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 May03-2024 21:40:00 Nodes: 1 Procs: 1 May03-2024 21:40:01 Nodes: 1 Procs: 1 0 May03-2024 21:40:02 Nodes: 1 Procs: 1 May03-2024 21:40:03 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 21:40:04 Nodes: 1 Procs: 1 May03-2024 21:40:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 21:40:05 Phosphorus (TZP, 1s frozen) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 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 May03-2024 21:40:00 Nodes: 1 Procs: 1 May03-2024 21:40:01 Nodes: 1 Procs: 1 0 May03-2024 21:40:02 Nodes: 1 Procs: 1 May03-2024 21:40:03 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 21:40:04 Nodes: 1 Procs: 1 May03-2024 21:40:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 May03-2024 21:40:05 Nodes: 1 Procs: 1 May03-2024 21:40:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 21:40:08 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2175.7309609999993 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AuxInfo=1/0/N:13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;4;3;1;6;7;10;11;12;5/E:(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1-1,2-1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41nWO1TaTaWWWO1O1WWWOOO1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOO1O1/rB:;;;s2;;;s6;s7;;;;s5;s3;;;s10;s5s12;s11;s6s11;s4;s4s11;s3;s1s10;s3s7;s3;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s6;s1;/rC:-.9721,-3.7806,.554;3.5001,-3.531,-.4205;.8578,2.9415,-1.0585;-2.0757,.3354,2.9763;2.1704,-2.4049,-.2763;1.3921,1.8264,3.212;-2.7011,2.5165,.3681;2.025,1.8722,4.8483;-3.7241,3.9126,.1745;-3.2769,-.8399,-.1761;.8241,-1.976,3.0207;3.4512,1.0665,.5077;.4186,-1.2172,.4826;.3082,.7359,-1.2814;1.0517,1.2497,.9958;-1.3725,.4925,.6705;-2.4272,-.7993,-1.7189;3.1651,-.7445,.2545;1.1309,-2.7988,4.5293;1.659,-.3987,3.2248;-2.9753,.3943,4.5059;-.9419,-1.2602,3.1763;.7951,3.2857,-2.8105;-2.3393,-2.5807,.2631;-1.1355,3.0254,-.4586;1.3115,4.5063,-.3089;-.407,1.3831,3.4512;1.9178,-1.8753,-1.9261;1.9973,-2.7659,1.7953;5.1704,1.2146,.2948;3.2346,1.6565,2.2394;-3.7217,1.1595,-.3659;-.4697,-3.678,2.2655;2.7965,2.1249,-.8314;-3.3876,-.5397,1.7931;.0992,.2772,.164;-4.8673,-1.4518,-.5496;-2.6833,2.2329,2.1709;.6049,-3.7185,-.4133;1.2308,3.5242,2.8201;-1.6335,-5.3726,.3248;/R:/0/N:15,16,23,26,21,9,30,41,17,37,8,40,19,2,28,14,13,25,34,38,35,27,22,32,31,24,33,18,39,20,29,36,3,4,7,12,1,10,6,11,5/E:(1,2)(3,4)(9,10)(11,12)(14,15)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,32.4 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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 -6.470 -6.424 -6.355 -6.341 -6.280 -6.234 -6.197 -6.130 -6.103 -5.411 -2.846 -2.804 -2.629 -2.500 -2.302 -2.212 -2.080 -2.030 -1.891 -1.834 A A A A A A A A A A A A A A A A A A A A 0.00000000049597 0.00047897876849 0.00034504730777 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 74 74 74 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 73 73 15 -0.972136 -3.780559 0.553957 2.170368 -2.404866 -0.276292 1.392126 1.826403 3.212028 -2.701052 2.516451 0.368094 -3.276947 -0.839897 -0.176143 0.824071 -1.976044 3.020681 3.451224 1.066472 0.507719 3.500148 -3.530970 -0.420537 2.024967 1.872204 4.848342 -3.724113 3.912599 0.174514 0.418623 -1.217153 0.482593 0.308175 0.735873 -1.281422 1.051675 1.249685 0.995752 -1.372464 0.492477 0.670502 -2.427232 -0.799268 -1.718872 3.165081 -0.744511 0.254485 1.130867 -2.798823 4.529284 1.659019 -0.398698 3.224760 -2.975270 0.394266 4.505856 -0.941916 -1.260243 3.176284 0.795053 3.285670 -2.810525 -2.339331 -2.580741 0.263096 -1.135543 3.025383 -0.458592 1.311457 4.506346 -0.308898 -0.406963 1.383095 3.451240 1.917842 -1.875280 -1.926123 1.997263 -2.765880 1.795263 5.170368 1.214602 0.294842 3.234578 1.656511 2.239430 -3.721690 1.159527 -0.365908 -0.469719 -3.678014 2.265522 2.796459 2.124889 -0.831435 -3.387647 -0.539662 1.793105 -4.867278 -1.451807 -0.549624 -2.683288 2.232869 2.170898 0.604934 -3.718519 -0.413257 1.230798 3.524191 2.820067 -1.633542 -5.372568 0.324829 0.857797 2.941452 -1.058456 -2.075727 0.335419 2.976313 0.099166 0.277218 0.164028 1 3 -3 -0.972136 -3.780559 0.553957 Rho 0.4361416E+07 3,-3 2 3 -3 2.170368 -2.404866 -0.276292 Rho 0.4361413E+07 3,-3 3 3 -3 1.392126 1.826403 3.212028 Rho 0.4361415E+07 3,-3 4 3 -3 -2.701052 2.516451 0.368094 Rho 0.4361416E+07 3,-3 5 3 -3 -3.276947 -0.839897 -0.176143 Rho 0.4361413E+07 3,-3 6 3 -3 0.824071 -1.976044 3.020681 Rho 0.4361415E+07 3,-3 7 3 -3 3.451224 1.066472 0.507719 Rho 0.4361416E+07 3,-3 8 3 -3 3.500148 -3.530970 -0.420537 Rho 0.3192980E+03 3,-3 9 3 -3 2.024967 1.872204 4.848342 Rho 0.3192495E+03 3,-3 10 3 -3 -3.724113 3.912599 0.174514 Rho 0.3193049E+03 3,-3 11 3 -3 0.418623 -1.217153 0.482593 Rho 0.3187939E+03 3,-3 12 3 -3 0.308175 0.735873 -1.281422 Rho 0.3189286E+03 3,-3 13 3 -3 1.051675 1.249685 0.995752 Rho 0.3188001E+03 3,-3 14 3 -3 -1.372464 0.492477 0.670502 Rho 0.3187728E+03 3,-3 15 3 -3 -2.427232 -0.799268 -1.718872 Rho 0.3192914E+03 3,-3 16 3 -3 3.165081 -0.744511 0.254485 Rho 0.3187970E+03 3,-3 17 3 -3 1.130867 -2.798823 4.529284 Rho 0.3192830E+03 3,-3 18 3 -3 1.659019 -0.398698 3.224760 Rho 0.3190316E+03 3,-3 19 3 -3 -2.975270 0.394266 4.505856 Rho 0.3191786E+03 3,-3 20 3 -3 -0.941916 -1.260243 3.176284 Rho 0.3188268E+03 3,-3 21 3 -3 0.795053 3.285670 -2.810525 Rho 0.3191409E+03 3,-3 22 3 -3 -2.339331 -2.580741 0.263096 Rho 0.3188098E+03 3,-3 23 3 -3 -1.135543 3.025383 -0.458592 Rho 0.3188336E+03 3,-3 24 3 -3 1.311457 4.506346 -0.308898 Rho 0.3191364E+03 3,-3 25 3 -3 -0.406963 1.383095 3.451240 Rho 0.3188357E+03 3,-3 26 3 -3 1.917842 -1.875280 -1.926123 Rho 0.3193194E+03 3,-3 27 3 -3 1.997263 -2.765880 1.795263 Rho 0.3189711E+03 3,-3 28 3 -3 5.170368 1.214602 0.294842 Rho 0.3193264E+03 3,-3 29 3 -3 3.234578 1.656511 2.239430 Rho 0.3189724E+03 3,-3 30 3 -3 -3.721690 1.159527 -0.365908 Rho 0.3189523E+03 3,-3 31 3 -3 -0.469719 -3.678014 2.265522 Rho 0.3191372E+03 3,-3 32 3 -3 2.796459 2.124889 -0.831435 Rho 0.3189514E+03 3,-3 33 3 -3 -3.387647 -0.539662 1.793105 Rho 0.3189089E+03 3,-3 34 3 -3 -4.867278 -1.451807 -0.549624 Rho 0.3192988E+03 3,-3 35 3 -3 -2.683288 2.232869 2.170898 Rho 0.3190057E+03 3,-3 36 3 -3 0.604934 -3.718519 -0.413257 Rho 0.3189256E+03 3,-3 37 3 -3 1.230798 3.524191 2.820067 Rho 0.3192935E+03 3,-3 38 3 -3 -1.633542 -5.372568 0.324829 Rho 0.3193224E+03 3,-3 39 3 -3 0.857797 2.941452 -1.058456 Rho 0.3882646E+07 3,-3 40 3 -3 -2.075727 0.335419 2.976313 Rho 0.3882646E+07 3,-3 41 3 -3 0.099166 0.277218 0.164028 Rho 0.2439597E+04 3,-3 42 3 +1 -2.569871 0.590772 0.141110 Rho 0.2430512E-01 |GRAD(Rho)| 0.1240383E-13 GRAD(Rho)x -0.9285341E-14 GRAD(Rho)y 0.7396768E-14 GRAD(Rho)z -0.3595190E-14 Laplacian 0.9263445E-01 (-1/4)Del**2(Rho)) -0.2315861E-01 Diamond 0.1075557E-01 Metallicity 0.1517062E+01 Ellipticity -0.2800405E+01 Gb(Abramov) 0.2129458E-01 Vb(Abramov) -0.1943056E-01 Hb(Abramov) 0.1864027E-02 Ex_ueg -0.5199744E-02 Ec_ueg -0.1053792E-02 Delta_ex -0.5616822E-02 Delta_ec 0.1390961E-02 Delta_et -0.1223924E-01 Pxc 0.4934318E+01 Qxc -0.4038087E+01 3,+1 43 3 +1 -2.255387 0.046419 1.438533 Rho 0.2891273E-01 |GRAD(Rho)| 0.4983411E-15 GRAD(Rho)x -0.6778190E-17 GRAD(Rho)y 0.5620262E-16 GRAD(Rho)z 0.4951154E-15 Laplacian 0.1154368E+00 (-1/4)Del**2(Rho)) -0.2885921E-01 Diamond 0.1861367E-01 Metallicity 0.1625863E+01 Ellipticity -0.4882993E+01 Gb(Abramov) 0.2705966E-01 Vb(Abramov) -0.2526011E-01 Hb(Abramov) 0.1799552E-02 Ex_ueg -0.6553960E-02 Ec_ueg -0.1287662E-02 Delta_ex -0.7480229E-02 Delta_ec 0.1985690E-02 Delta_et -0.1815150E-01 Pxc 0.5089815E+01 Qxc -0.3767068E+01 3,+1 44 3 +1 -1.269896 -1.262517 0.336704 Rho 0.6200225E-02 |GRAD(Rho)| 0.5223728E-17 GRAD(Rho)x 0.5055146E-17 GRAD(Rho)y 0.1281667E-17 GRAD(Rho)z 0.3002732E-18 Laplacian 0.2519707E-01 (-1/4)Del**2(Rho)) -0.6299266E-02 Diamond 0.4720599E-03 Metallicity 0.5722804E+00 Ellipticity -0.1364196E+01 Gb(Abramov) 0.4800335E-02 Vb(Abramov) -0.3301404E-02 Hb(Abramov) 0.1498931E-02 Ex_ueg -0.8412562E-03 Ec_ueg -0.1989235E-03 Delta_ex -0.1088751E-02 Delta_ec 0.4042172E-03 Delta_et -0.2494084E-02 Pxc 0.4229045E+01 Qxc -0.2693479E+01 3,+1 45 3 +1 0.012841 -2.422442 1.297937 Rho 0.1131265E-01 |GRAD(Rho)| 0.9846309E-17 GRAD(Rho)x -0.1377117E-17 GRAD(Rho)y -0.8066233E-17 GRAD(Rho)z 0.5476241E-17 Laplacian 0.3794249E-01 (-1/4)Del**2(Rho)) -0.9485622E-02 Diamond 0.1424088E-02 Metallicity 0.1035368E+01 Ellipticity -0.1819525E+01 Gb(Abramov) 0.7960599E-02 Vb(Abramov) -0.6435576E-02 Hb(Abramov) 0.1525023E-02 Ex_ueg -0.1875588E-02 Ec_ueg -0.4279322E-03 Delta_ex -0.1843134E-02 Delta_ec 0.5046712E-03 Delta_et -0.3720197E-02 Pxc 0.4382910E+01 Qxc -0.3652149E+01 3,+1 46 3 +1 -1.732088 -1.754288 1.686573 Rho 0.4016555E-02 |GRAD(Rho)| 0.2537899E-17 GRAD(Rho)x -0.2202603E-17 GRAD(Rho)y 0.5278603E-18 GRAD(Rho)z 0.1144917E-17 Laplacian 0.1587386E-01 (-1/4)Del**2(Rho)) -0.3968465E-02 Diamond 0.2510339E-03 Metallicity 0.4405753E+00 Ellipticity -0.1866044E+01 Gb(Abramov) 0.2937045E-02 Vb(Abramov) -0.1905624E-02 Hb(Abramov) 0.1031420E-02 Ex_ueg -0.4715452E-03 Ec_ueg -0.1048398E-03 Delta_ex -0.7262844E-03 Delta_ec 0.4448125E-03 Delta_et -0.2284256E-02 Pxc 0.4497770E+01 Qxc -0.1632788E+01 3,+1 47 3 +3 -1.350785 -1.418865 1.341321 Rho 0.3470972E-02 |GRAD(Rho)| 0.5087380E-14 GRAD(Rho)x 0.4602076E-14 GRAD(Rho)y 0.1886653E-14 GRAD(Rho)z -0.1069053E-14 Laplacian 0.1386116E-01 (-1/4)Del**2(Rho)) -0.3465291E-02 Diamond 0.8405432E-04 Metallicity 0.3955779E+00 Ellipticity -0.9188344E-01 Gb(Abramov) 0.2538659E-02 Vb(Abramov) -0.1612028E-02 Hb(Abramov) 0.9266316E-03 Ex_ueg -0.3881383E-03 Ec_ueg -0.8171784E-04 Delta_ex -0.4714256E-03 Delta_ec 0.1291394E-03 Delta_et -0.7555801E-03 Pxc 0.4749738E+01 Qxc -0.3650519E+01 3,+3 48 3 -1 -2.279430 -0.167804 0.255910 Rho 0.3936147E-01 |GRAD(Rho)| 0.3029428E-16 GRAD(Rho)x 0.1305977E-16 GRAD(Rho)y 0.1458464E-16 GRAD(Rho)z 0.2311871E-16 Laplacian 0.1528433E+00 (-1/4)Del**2(Rho)) -0.3821083E-01 Diamond 0.5450338E-01 Metallicity 0.2053456E+01 Ellipticity 0.1236744E+00 Gb(Abramov) 0.3855127E-01 Vb(Abramov) -0.3889170E-01 Hb(Abramov) -0.3404342E-03 Ex_ueg -0.9888872E-02 Ec_ueg -0.1835859E-02 Delta_ex -0.1176487E-01 Delta_ec 0.4406763E-02 Delta_et -0.4358970E-01 Pxc 0.5386508E+01 Qxc -0.2669730E+01 3,-1 49 3 -1 -1.462780 -0.505252 3.075308 Rho 0.1281557E+00 |GRAD(Rho)| 0.6866263E-15 GRAD(Rho)x -0.2986570E-15 GRAD(Rho)y 0.6054998E-15 GRAD(Rho)z -0.1250187E-15 Laplacian 0.5490996E+00 (-1/4)Del**2(Rho)) -0.1372749E+00 Diamond 0.9517473E+00 Metallicity 0.4088134E+01 Ellipticity 0.1711131E-01 Gb(Abramov) 0.1850496E+00 Vb(Abramov) -0.2328243E+00 Hb(Abramov) -0.4777473E-01 Ex_ueg -0.4772019E-01 Ec_ueg -0.7060199E-02 Delta_ex -0.5713064E-01 Delta_ec 0.1514863E-01 Delta_et -0.1981166E+00 Pxc 0.6759043E+01 Qxc -0.3771339E+01 3,-1 50 3 +1 -0.593025 -0.639475 1.692317 Rho 0.7924935E-02 |GRAD(Rho)| 0.2602982E-16 GRAD(Rho)x -0.1043545E-16 GRAD(Rho)y -0.2339166E-16 GRAD(Rho)z 0.4634964E-17 Laplacian 0.3163380E-01 (-1/4)Del**2(Rho)) -0.7908449E-02 Diamond 0.7735926E-03 Metallicity 0.6862062E+00 Ellipticity -0.1409797E+01 Gb(Abramov) 0.6176770E-02 Vb(Abramov) -0.4445092E-02 Hb(Abramov) 0.1731678E-02 Ex_ueg -0.1166933E-02 Ec_ueg -0.2748778E-03 Delta_ex -0.1423824E-02 Delta_ec 0.4597043E-03 Delta_et -0.3064415E-02 Pxc 0.4245280E+01 Qxc -0.3097260E+01 3,+1 51 3 -1 -0.123188 -3.734337 0.044796 Rho 0.1781228E+00 |GRAD(Rho)| 0.9298541E-14 GRAD(Rho)x -0.7128412E-14 GRAD(Rho)y -0.5939283E-14 GRAD(Rho)z 0.6111648E-15 Laplacian 0.7063611E+00 (-1/4)Del**2(Rho)) -0.1765903E+00 Diamond 0.1753031E+01 Metallicity 0.5501134E+01 Ellipticity 0.4277036E-01 Gb(Abramov) 0.2796347E+00 Vb(Abramov) -0.3826790E+00 Hb(Abramov) -0.1030444E+00 Ex_ueg -0.7401921E-01 Ec_ueg -0.1026748E-01 Delta_ex -0.7911555E-01 Delta_ec 0.1706117E-01 Delta_et -0.2317210E+00 Pxc 0.7209095E+01 Qxc -0.4637172E+01 3,-1 52 3 -1 -0.696796 -3.719026 1.474676 Rho 0.2129398E+00 |GRAD(Rho)| 0.3176913E-15 GRAD(Rho)x -0.2786400E-16 GRAD(Rho)y 0.6404247E-16 GRAD(Rho)z 0.3099192E-15 Laplacian 0.7971458E+00 (-1/4)Del**2(Rho)) -0.1992865E+00 Diamond 0.2458027E+01 Metallicity 0.6564024E+01 Ellipticity 0.4594455E-01 Gb(Abramov) 0.3508778E+00 Vb(Abramov) -0.5024692E+00 Hb(Abramov) -0.1515914E+00 Ex_ueg -0.9391339E-01 Ec_ueg -0.1258861E-01 Delta_ex -0.9347279E-01 Delta_ec 0.1841378E-01 Delta_et -0.2542583E+00 Pxc 0.7460186E+01 Qxc -0.5076241E+01 3,-1 53 3 +1 0.696750 -3.240063 1.153989 Rho 0.1189700E-01 |GRAD(Rho)| 0.3283962E-16 GRAD(Rho)x -0.2418339E-16 GRAD(Rho)y -0.1048757E-16 GRAD(Rho)z -0.1958609E-16 Laplacian 0.4817665E-01 (-1/4)Del**2(Rho)) -0.1204416E-01 Diamond 0.1737026E-02 Metallicity 0.8868273E+00 Ellipticity -0.1375696E+01 Gb(Abramov) 0.9809624E-02 Vb(Abramov) -0.7575085E-02 Hb(Abramov) 0.2234539E-02 Ex_ueg -0.2005865E-02 Ec_ueg -0.4548163E-03 Delta_ex -0.2312809E-02 Delta_ec 0.5362249E-03 Delta_et -0.4081111E-02 Pxc 0.4410275E+01 Qxc -0.4313133E+01 3,+1 54 3 -1 -1.330420 -4.643042 0.430604 Rho 0.2429729E+00 |GRAD(Rho)| 0.7468936E-15 GRAD(Rho)x -0.4595391E-15 GRAD(Rho)y -0.5772292E-15 GRAD(Rho)z -0.1161045E-15 Laplacian 0.8646785E+00 (-1/4)Del**2(Rho)) -0.2161696E+00 Diamond 0.3106492E+01 Metallicity 0.7539716E+01 Ellipticity 0.3060764E-02 Gb(Abramov) 0.4157560E+00 Vb(Abramov) -0.6153424E+00 Hb(Abramov) -0.1995864E+00 Ex_ueg -0.1119770E+00 Ec_ueg -0.1464487E-01 Delta_ex -0.1048217E+00 Delta_ec 0.1905706E-01 Delta_et -0.2641926E+00 Pxc 0.7646163E+01 Qxc -0.5500410E+01 3,-1 55 3 +1 0.117175 -0.055453 3.244445 Rho 0.1075391E-01 |GRAD(Rho)| 0.2380654E-12 GRAD(Rho)x -0.1473535E-12 GRAD(Rho)y 0.1835305E-12 GRAD(Rho)z -0.3575823E-13 Laplacian 0.4904385E-01 (-1/4)Del**2(Rho)) -0.1226096E-01 Diamond 0.1677559E-02 Metallicity 0.7361601E+00 Ellipticity -0.1308925E+01 Gb(Abramov) 0.9678314E-02 Vb(Abramov) -0.7095665E-02 Hb(Abramov) 0.2582649E-02 Ex_ueg -0.1753100E-02 Ec_ueg -0.4023549E-03 Delta_ex -0.2337777E-02 Delta_ec 0.6285218E-03 Delta_et -0.4594075E-02 Pxc 0.4357099E+01 Qxc -0.3719485E+01 3,+1 56 3 +1 -0.327938 0.957477 1.886999 Rho 0.8569357E-02 |GRAD(Rho)| 0.5885480E-17 GRAD(Rho)x -0.2331035E-17 GRAD(Rho)y 0.1246832E-17 GRAD(Rho)z 0.5258381E-17 Laplacian 0.3528278E-01 (-1/4)Del**2(Rho)) -0.8820696E-02 Diamond 0.9409396E-03 Metallicity 0.7008591E+00 Ellipticity -0.1389225E+01 Gb(Abramov) 0.6910808E-02 Vb(Abramov) -0.5000920E-02 Hb(Abramov) 0.1909888E-02 Ex_ueg -0.1295138E-02 Ec_ueg -0.3036093E-03 Delta_ex -0.1610992E-02 Delta_ec 0.4975443E-03 Delta_et -0.3396713E-02 Pxc 0.4265805E+01 Qxc -0.3237887E+01 3,+1 57 3 +3 0.072222 0.017371 2.121147 Rho 0.4607225E-02 |GRAD(Rho)| 0.5315124E-12 GRAD(Rho)x 0.4261919E-12 GRAD(Rho)y -0.1086268E-12 GRAD(Rho)z 0.2984394E-12 Laplacian 0.1834912E-01 (-1/4)Del**2(Rho)) -0.4587280E-02 Diamond 0.1252130E-03 Metallicity 0.4790678E+00 Ellipticity -0.9090693E-01 Gb(Abramov) 0.3424456E-02 Vb(Abramov) -0.2261633E-02 Hb(Abramov) 0.1162824E-02 Ex_ueg -0.5662014E-03 Ec_ueg -0.1300494E-03 Delta_ex -0.6307800E-03 Delta_ec 0.1005200E-03 Delta_et -0.7271924E-03 Pxc 0.4353740E+01 Qxc -0.6275169E+01 3,+3 58 3 +1 -0.657847 1.656816 -0.192672 Rho 0.1333031E-01 |GRAD(Rho)| 0.6614390E-17 GRAD(Rho)x -0.4357137E-17 GRAD(Rho)y -0.4926344E-17 GRAD(Rho)z -0.7047314E-18 Laplacian 0.5543758E-01 (-1/4)Del**2(Rho)) -0.1385939E-01 Diamond 0.2777957E-02 Metallicity 0.9315565E+00 Ellipticity -0.1612584E+01 Gb(Abramov) 0.1139140E-01 Vb(Abramov) -0.8923401E-02 Hb(Abramov) 0.2467997E-02 Ex_ueg -0.2334382E-02 Ec_ueg -0.5213237E-03 Delta_ex -0.2855131E-02 Delta_ec 0.8145384E-03 Delta_et -0.6197300E-02 Pxc 0.4477798E+01 Qxc -0.3505213E+01 3,+1 59 3 -1 0.431243 1.580610 3.328027 Rho 0.1689584E+00 |GRAD(Rho)| 0.1890335E-12 GRAD(Rho)x 0.1803075E-12 GRAD(Rho)y 0.5562589E-13 GRAD(Rho)z -0.1134137E-13 Laplacian 0.6822052E+00 (-1/4)Del**2(Rho)) -0.1705513E+00 Diamond 0.1601575E+01 Metallicity 0.5215923E+01 Ellipticity 0.1202929E-01 Gb(Abramov) 0.2619646E+00 Vb(Abramov) -0.3533779E+00 Hb(Abramov) -0.9141329E-01 Ex_ueg -0.6898555E-01 Ec_ueg -0.9667974E-02 Delta_ex -0.7551134E-01 Delta_ec 0.1689677E-01 Delta_et -0.2286722E+00 Pxc 0.7135471E+01 Qxc -0.4468981E+01 3,-1 60 3 +1 1.160774 3.158405 1.074543 Rho 0.3813723E-02 |GRAD(Rho)| 0.8860883E-16 GRAD(Rho)x 0.1796980E-17 GRAD(Rho)y 0.5462698E-16 GRAD(Rho)z 0.6974374E-16 Laplacian 0.1312236E-01 (-1/4)Del**2(Rho)) -0.3280590E-02 Diamond 0.1378699E-03 Metallicity 0.4888585E+00 Ellipticity -0.1449736E+01 Gb(Abramov) 0.2454350E-02 Vb(Abramov) -0.1628111E-02 Hb(Abramov) 0.8262392E-03 Ex_ueg -0.4400654E-03 Ec_ueg -0.9622519E-04 Delta_ex -0.5201862E-03 Delta_ec 0.2352096E-03 Delta_et -0.1250819E-02 Pxc 0.4573287E+01 Qxc -0.2211586E+01 3,+1 61 3 +1 1.736726 -0.174991 0.397241 Rho 0.1062286E-01 |GRAD(Rho)| 0.2204576E-16 GRAD(Rho)x 0.2143332E-16 GRAD(Rho)y -0.1848226E-17 GRAD(Rho)z -0.4817923E-17 Laplacian 0.4391704E-01 (-1/4)Del**2(Rho)) -0.1097926E-01 Diamond 0.1627770E-02 Metallicity 0.8054701E+00 Ellipticity -0.1511485E+01 Gb(Abramov) 0.8793418E-02 Vb(Abramov) -0.6607575E-02 Hb(Abramov) 0.2185842E-02 Ex_ueg -0.1724675E-02 Ec_ueg -0.3963747E-03 Delta_ex -0.2137882E-02 Delta_ec 0.6542229E-03 Delta_et -0.4692074E-02 Pxc 0.4351122E+01 Qxc -0.3267819E+01 3,+1 62 3 +1 0.989862 -0.248539 1.753634 Rho 0.8208513E-02 |GRAD(Rho)| 0.1791437E-16 GRAD(Rho)x 0.5692061E-17 GRAD(Rho)y 0.6938894E-17 GRAD(Rho)z 0.1550409E-16 Laplacian 0.3377189E-01 (-1/4)Del**2(Rho)) -0.8442973E-02 Diamond 0.8891233E-03 Metallicity 0.6815513E+00 Ellipticity -0.1419903E+01 Gb(Abramov) 0.6587702E-02 Vb(Abramov) -0.4732431E-02 Hb(Abramov) 0.1855271E-02 Ex_ueg -0.1222938E-02 Ec_ueg -0.2874981E-03 Delta_ex -0.1544404E-02 Delta_ec 0.5102624E-03 Delta_et -0.3417166E-02 Pxc 0.4253725E+01 Qxc -0.3026687E+01 3,+1 63 3 -1 0.480728 0.662260 0.509597 Rho 0.1868226E+00 |GRAD(Rho)| 0.1730626E-15 GRAD(Rho)x -0.3818267E-16 GRAD(Rho)y 0.1520581E-15 GRAD(Rho)z -0.7328768E-16 Laplacian 0.5725444E+00 (-1/4)Del**2(Rho)) -0.1431361E+00 Diamond 0.1657579E+01 Metallicity 0.7348291E+01 Ellipticity 0.2241154E-01 Gb(Abramov) 0.2707250E+00 Vb(Abramov) -0.3983139E+00 Hb(Abramov) -0.1275889E+00 Ex_ueg -0.7887831E-01 Ec_ueg -0.1084106E-01 Delta_ex -0.6604039E-01 Delta_ec 0.1568442E-01 Delta_et -0.2204546E+00 Pxc 0.7275888E+01 Qxc -0.4210572E+01 3,-1 64 3 +1 0.759865 1.793284 -0.238488 Rho 0.2500043E-01 |GRAD(Rho)| 0.2185244E-16 GRAD(Rho)x -0.6182153E-17 GRAD(Rho)y 0.1108343E-16 GRAD(Rho)z -0.1778954E-16 Laplacian 0.9240399E-01 (-1/4)Del**2(Rho)) -0.2310100E-01 Diamond 0.8627906E-02 Metallicity 0.1594049E+01 Ellipticity -0.1808557E+01 Gb(Abramov) 0.2153802E-01 Vb(Abramov) -0.1997504E-01 Hb(Abramov) 0.1562980E-02 Ex_ueg -0.5399022E-02 Ec_ueg -0.1088736E-02 Delta_ex -0.5371527E-02 Delta_ec 0.8975554E-03 Delta_et -0.8078416E-02 Pxc 0.4958982E+01 Qxc -0.5984619E+01 3,+1 65 3 +1 -2.420427 -0.120263 0.984735 Rho 0.2880798E-01 |GRAD(Rho)| 0.3966254E-16 GRAD(Rho)x 0.1600336E-16 GRAD(Rho)y 0.1528988E-16 GRAD(Rho)z -0.3291244E-16 Laplacian 0.1129118E+00 (-1/4)Del**2(Rho)) -0.2822794E-01 Diamond 0.1785929E-01 Metallicity 0.1652197E+01 Ellipticity -0.4790871E+01 Gb(Abramov) 0.2659165E-01 Vb(Abramov) -0.2495536E-01 Hb(Abramov) 0.1636292E-02 Ex_ueg -0.6522320E-02 Ec_ueg -0.1282287E-02 Delta_ex -0.7286416E-02 Delta_ec 0.1901099E-02 Delta_et -0.1736814E-01 Pxc 0.5086475E+01 Qxc -0.3832739E+01 3,+1 66 3 +3 1.892749 -0.473632 1.470362 Rho 0.4604267E-02 |GRAD(Rho)| 0.9183936E-16 GRAD(Rho)x 0.3829097E-16 GRAD(Rho)y 0.5424907E-16 GRAD(Rho)z -0.6344531E-16 Laplacian 0.1904174E-01 (-1/4)Del**2(Rho)) -0.4760436E-02 Diamond 0.1841815E-03 Metallicity 0.4611484E+00 Ellipticity -0.3636262E+00 Gb(Abramov) 0.3539502E-02 Vb(Abramov) -0.2318568E-02 Hb(Abramov) 0.1220934E-02 Ex_ueg -0.5657168E-03 Ec_ueg -0.1299228E-03 Delta_ex -0.7108143E-03 Delta_ec 0.2049015E-03 Delta_et -0.1246444E-02 Pxc 0.4354255E+01 Qxc -0.3469054E+01 3,+3 67 3 -1 1.523706 0.658018 3.210212 Rho 0.6597961E-01 |GRAD(Rho)| 0.1416657E-15 GRAD(Rho)x 0.1855786E-16 GRAD(Rho)y -0.1402314E-15 GRAD(Rho)z 0.7741769E-17 Laplacian 0.2746779E+00 (-1/4)Del**2(Rho)) -0.6866946E-01 Diamond 0.2055303E+00 Metallicity 0.2702749E+01 Ellipticity 0.1124811E-01 Gb(Abramov) 0.7671236E-01 Vb(Abramov) -0.8475526E-01 Hb(Abramov) -0.8042898E-02 Ex_ueg -0.1969086E-01 Ec_ueg -0.3315553E-02 Delta_ex -0.2433678E-01 Delta_ec 0.8301124E-02 Delta_et -0.9402321E-01 Pxc 0.5938937E+01 Qxc -0.2931745E+01 3,-1 68 3 -1 2.684689 -1.522226 0.005699 Rho 0.1155102E+00 |GRAD(Rho)| 0.2479784E-15 GRAD(Rho)x -0.1517815E-15 GRAD(Rho)y -0.1539974E-15 GRAD(Rho)z -0.1214103E-15 Laplacian 0.4901667E+00 (-1/4)Del**2(Rho)) -0.1225417E+00 Diamond 0.7438438E+00 Metallicity 0.3851559E+01 Ellipticity 0.1224362E-01 Gb(Abramov) 0.1603572E+00 Vb(Abramov) -0.1981727E+00 Hb(Abramov) -0.3781551E-01 Ex_ueg -0.4154755E-01 Ec_ueg -0.6273825E-02 Delta_ex -0.4967695E-01 Delta_ec 0.1369847E-01 Delta_et -0.1755947E+00 Pxc 0.6622364E+01 Qxc -0.3626460E+01 3,-1 69 3 +1 2.262859 -0.764089 1.676691 Rho 0.4991590E-02 |GRAD(Rho)| 0.7373576E-17 GRAD(Rho)x 0.3031743E-17 GRAD(Rho)y -0.2235426E-17 GRAD(Rho)z -0.6338850E-17 Laplacian 0.2042114E-01 (-1/4)Del**2(Rho)) -0.5105286E-02 Diamond 0.4340977E-03 Metallicity 0.4919617E+00 Ellipticity -0.2113844E+01 Gb(Abramov) 0.3822125E-02 Vb(Abramov) -0.2538964E-02 Hb(Abramov) 0.1283161E-02 Ex_ueg -0.6300431E-03 Ec_ueg -0.1465509E-03 Delta_ex -0.9767876E-03 Delta_ec 0.5748406E-03 Delta_et -0.3147870E-02 Pxc 0.4299142E+01 Qxc -0.1699232E+01 3,+1 70 3 -1 -2.812744 -0.815202 -1.006072 Rho 0.2293142E+00 |GRAD(Rho)| 0.1770520E-13 GRAD(Rho)x 0.1367938E-14 GRAD(Rho)y -0.1269178E-13 GRAD(Rho)z 0.1226872E-13 Laplacian 0.8840230E+00 (-1/4)Del**2(Rho)) -0.2210058E+00 Diamond 0.2912602E+01 Metallicity 0.6696808E+01 Ellipticity 0.3392445E-01 Gb(Abramov) 0.3940094E+00 Vb(Abramov) -0.5670130E+00 Hb(Abramov) -0.1730036E+00 Ex_ueg -0.1036636E+00 Ec_ueg -0.1370356E-01 Delta_ex -0.1052813E+00 Delta_ec 0.1931500E-01 Delta_et -0.2650735E+00 Pxc 0.7564719E+01 Qxc -0.5450754E+01 3,-1 71 3 -1 -2.761337 -0.125788 2.336725 Rho 0.1324196E+00 |GRAD(Rho)| 0.1556948E-15 GRAD(Rho)x -0.1166737E-15 GRAD(Rho)y -0.2482823E-16 GRAD(Rho)z -0.1000583E-15 Laplacian 0.5324199E+00 (-1/4)Del**2(Rho)) -0.1331050E+00 Diamond 0.9515233E+00 Metallicity 0.4452590E+01 Ellipticity 0.2170325E-01 Gb(Abramov) 0.1875136E+00 Vb(Abramov) -0.2419223E+00 Hb(Abramov) -0.5440865E-01 Ex_ueg -0.4984881E-01 Ec_ueg -0.7327802E-02 Delta_ex -0.5573173E-01 Delta_ec 0.1440138E-01 Delta_et -0.1890826E+00 Pxc 0.6802696E+01 Qxc -0.3869888E+01 3,-1 72 3 +1 -2.001709 1.140157 1.643208 Rho 0.2401311E-01 |GRAD(Rho)| 0.1375138E-15 GRAD(Rho)x -0.4129943E-16 GRAD(Rho)y -0.8855852E-17 GRAD(Rho)z 0.1308662E-15 Laplacian 0.9019762E-01 (-1/4)Del**2(Rho)) -0.2254941E-01 Diamond 0.9263492E-02 Metallicity 0.1526976E+01 Ellipticity -0.2163839E+01 Gb(Abramov) 0.2077167E-01 Vb(Abramov) -0.1899393E-01 Hb(Abramov) 0.1777736E-02 Ex_ueg -0.5116617E-02 Ec_ueg -0.1039155E-02 Delta_ex -0.5332446E-02 Delta_ec 0.1142415E-02 Delta_et -0.1008597E-01 Pxc 0.4923824E+01 Qxc -0.4667696E+01 3,+1 73 3 -1 -2.388304 1.322504 2.535287 Rho 0.8219661E-01 |GRAD(Rho)| 0.2872277E-15 GRAD(Rho)x -0.5349013E-16 GRAD(Rho)y 0.2731647E-15 GRAD(Rho)z -0.7084922E-16 Laplacian 0.3462022E+00 (-1/4)Del**2(Rho)) -0.8655056E-01 Diamond 0.3546776E+00 Metallicity 0.3092952E+01 Ellipticity 0.2315912E-01 Gb(Abramov) 0.1023165E+00 Vb(Abramov) -0.1180824E+00 Hb(Abramov) -0.1576593E-01 Ex_ueg -0.2639512E-01 Ec_ueg -0.4259870E-02 Delta_ex -0.3258404E-01 Delta_ec 0.1066038E-01 Delta_et -0.1275919E+00 Pxc 0.6196226E+01 Qxc -0.3056555E+01 3,-1 74 3 -1 -1.994656 1.479569 0.513331 Rho 0.4272887E-01 |GRAD(Rho)| 0.2153039E-15 GRAD(Rho)x 0.1200021E-15 GRAD(Rho)y -0.1784965E-15 GRAD(Rho)z 0.9708533E-17 Laplacian 0.1688037E+00 (-1/4)Del**2(Rho)) -0.4220093E-01 Diamond 0.6733331E-01 Metallicity 0.2131900E+01 Ellipticity 0.2178446E-01 Gb(Abramov) 0.4312864E-01 Vb(Abramov) -0.4405636E-01 Hb(Abramov) -0.9277140E-03 Ex_ueg -0.1103266E-01 Ec_ueg -0.2017081E-02 Delta_ex -0.1326418E-01 Delta_ec 0.4866760E-02 Delta_et -0.4920455E-01 Pxc 0.5469616E+01 Qxc -0.2725465E+01 3,-1 75 3 -1 -2.560966 0.367414 3.798997 Rho 0.2213148E+00 |GRAD(Rho)| 0.5522551E-15 GRAD(Rho)x -0.1809533E-15 GRAD(Rho)y 0.1284441E-16 GRAD(Rho)z 0.5216097E-15 Laplacian 0.8257781E+00 (-1/4)Del**2(Rho)) -0.2064445E+00 Diamond 0.2637856E+01 Metallicity 0.6757210E+01 Ellipticity 0.5482305E-02 Gb(Abramov) 0.3701278E+00 Vb(Abramov) -0.5338111E+00 Hb(Abramov) -0.1636833E+00 Ex_ueg -0.9887029E-01 Ec_ueg -0.1315703E-01 Delta_ex -0.9762344E-01 Delta_ec 0.1855778E-01 Delta_et -0.2556521E+00 Pxc 0.7514633E+01 Qxc -0.5260514E+01 3,-1 76 3 -1 -1.697726 -3.129989 0.394815 Rho 0.1770095E+00 |GRAD(Rho)| 0.6310907E-14 GRAD(Rho)x 0.1671406E-14 GRAD(Rho)y 0.5942946E-14 GRAD(Rho)z -0.1309709E-14 Laplacian 0.7540620E+00 (-1/4)Del**2(Rho)) -0.1885155E+00 Diamond 0.1829211E+01 Metallicity 0.5099573E+01 Ellipticity 0.3012305E-01 Gb(Abramov) 0.2859017E+00 Vb(Abramov) -0.3832880E+00 Hb(Abramov) -0.9738625E-01 Ex_ueg -0.7340301E-01 Ec_ueg -0.1019439E-01 Delta_ex -0.8410021E-01 Delta_ec 0.1784166E-01 Delta_et -0.2409824E+00 Pxc 0.7200335E+01 Qxc -0.4713698E+01 3,-1 77 3 -1 2.207449 1.139352 0.740647 Rho 0.4242067E-01 |GRAD(Rho)| 0.1448490E-16 GRAD(Rho)x -0.1099491E-16 GRAD(Rho)y 0.9380387E-17 GRAD(Rho)z 0.9657234E-18 Laplacian 0.1607728E+00 (-1/4)Del**2(Rho)) -0.4019320E-01 Diamond 0.6218540E-01 Metallicity 0.2211549E+01 Ellipticity 0.7064524E-01 Gb(Abramov) 0.4161033E-01 Vb(Abramov) -0.4302747E-01 Hb(Abramov) -0.1417139E-02 Ex_ueg -0.1092669E-01 Ec_ueg -0.2000412E-02 Delta_ex -0.1253961E-01 Delta_ec 0.4509364E-02 Delta_et -0.4548347E-01 Pxc 0.5462218E+01 Qxc -0.2780794E+01 3,-1 78 3 -1 -1.187542 0.887145 3.218235 Rho 0.1099037E+00 |GRAD(Rho)| 0.7031414E-13 GRAD(Rho)x -0.3009203E-14 GRAD(Rho)y 0.7021202E-13 GRAD(Rho)z 0.2301195E-14 Laplacian 0.4858554E+00 (-1/4)Del**2(Rho)) -0.1214639E+00 Diamond 0.7033287E+00 Metallicity 0.3576516E+01 Ellipticity 0.2202831E-01 Gb(Abramov) 0.1533788E+00 Vb(Abramov) -0.1852938E+00 Hb(Abramov) -0.3191495E-01 Ex_ueg -0.3888078E-01 Ec_ueg -0.5928794E-02 Delta_ex -0.4880262E-01 Delta_ec 0.1397053E-01 Delta_et -0.1777362E+00 Pxc 0.6557958E+01 Qxc -0.3493256E+01 3,-1 79 3 -1 -0.115071 -1.588719 3.094184 Rho 0.1514245E+00 |GRAD(Rho)| 0.1661999E-12 GRAD(Rho)x 0.1462690E-12 GRAD(Rho)y -0.7879817E-13 GRAD(Rho)z 0.4316881E-14 Laplacian 0.6178764E+00 (-1/4)Del**2(Rho)) -0.1544691E+00 Diamond 0.1265997E+01 Metallicity 0.4797762E+01 Ellipticity 0.2062938E-01 Gb(Abramov) 0.2264971E+00 Vb(Abramov) -0.2985250E+00 Hb(Abramov) -0.7202796E-01 Ex_ueg -0.5960922E-01 Ec_ueg -0.8534768E-02 Delta_ex -0.6650436E-01 Delta_ec 0.1563266E-01 Delta_et -0.2083563E+00 Pxc 0.6984281E+01 Qxc -0.4254194E+01 3,-1 80 3 -1 0.148030 -2.849850 2.601666 Rho 0.6223924E-01 |GRAD(Rho)| 0.1217699E-12 GRAD(Rho)x 0.6579737E-13 GRAD(Rho)y 0.9405065E-13 GRAD(Rho)z 0.4065813E-13 Laplacian 0.2501197E+00 (-1/4)Del**2(Rho)) -0.6252993E-01 Diamond 0.1699268E+00 Metallicity 0.2693016E+01 Ellipticity 0.1790647E-01 Gb(Abramov) 0.6975231E-01 Vb(Abramov) -0.7697469E-01 Hb(Abramov) -0.7222379E-02 Ex_ueg -0.1821674E-01 Ec_ueg -0.3101818E-02 Delta_ex -0.2173779E-01 Delta_ec 0.7392502E-02 Delta_et -0.8242940E-01 Pxc 0.5872926E+01 Qxc -0.2940519E+01 3,-1 81 3 -1 1.247783 3.909411 1.254996 Rho 0.5063233E-02 |GRAD(Rho)| 0.8400375E-17 GRAD(Rho)x -0.3742396E-17 GRAD(Rho)y 0.4410220E-17 GRAD(Rho)z -0.6091857E-17 Laplacian 0.1765921E-01 (-1/4)Del**2(Rho)) -0.4414803E-02 Diamond 0.5788129E-03 Metallicity 0.5825793E+00 Ellipticity 0.2374373E+00 Gb(Abramov) 0.3371864E-02 Vb(Abramov) -0.2328925E-02 Hb(Abramov) 0.1042939E-02 Ex_ueg -0.6421290E-03 Ec_ueg -0.1496350E-03 Delta_ex -0.1026217E-02 Delta_ec 0.8168971E-03 Delta_et -0.4347908E-02 Pxc 0.4291302E+01 Qxc -0.1256237E+01 3,-1 82 3 -1 1.305817 2.743531 2.999224 Rho 0.2358529E+00 |GRAD(Rho)| 0.9201789E-13 GRAD(Rho)x -0.5242286E-13 GRAD(Rho)y -0.6284144E-13 GRAD(Rho)z -0.4207244E-13 Laplacian 0.8910734E+00 (-1/4)Del**2(Rho)) -0.2227683E+00 Diamond 0.3057228E+01 Metallicity 0.6962552E+01 Ellipticity 0.1426233E-01 Gb(Abramov) 0.4070182E+00 Vb(Abramov) -0.5912682E+00 Hb(Abramov) -0.1842499E+00 Ex_ueg -0.1076234E+00 Ec_ueg -0.1415291E-01 Delta_ex -0.1070142E+00 Delta_ec 0.1950579E-01 Delta_et -0.2688073E+00 Pxc 0.7604331E+01 Qxc -0.5486279E+01 3,-1 83 3 -1 1.102061 3.782527 -0.654311 Rho 0.2107686E+00 |GRAD(Rho)| 0.1716252E-14 GRAD(Rho)x -0.1588437E-14 GRAD(Rho)y 0.6008648E-15 GRAD(Rho)z -0.2476860E-15 Laplacian 0.8096045E+00 (-1/4)Del**2(Rho)) -0.2024011E+00 Diamond 0.2431144E+01 Metallicity 0.6353557E+01 Ellipticity 0.2131555E-01 Gb(Abramov) 0.3492619E+00 Vb(Abramov) -0.4961227E+00 Hb(Abramov) -0.1468608E+00 Ex_ueg -0.9263882E-01 Ec_ueg -0.1244189E-01 Delta_ex -0.9446421E-01 Delta_ec 0.1836274E-01 Delta_et -0.2519229E+00 Pxc 0.7445722E+01 Qxc -0.5144343E+01 3,-1 84 3 -1 0.567052 1.788973 -1.146944 Rho 0.6230338E-01 |GRAD(Rho)| 0.2144514E-12 GRAD(Rho)x -0.1131640E-12 GRAD(Rho)y -0.1794531E-12 GRAD(Rho)z 0.3130372E-13 Laplacian 0.2562141E+00 (-1/4)Del**2(Rho)) -0.6405353E-01 Diamond 0.1792809E+00 Metallicity 0.2633476E+01 Ellipticity 0.1718135E-01 Gb(Abramov) 0.7081626E-01 Vb(Abramov) -0.7757900E-01 Hb(Abramov) -0.6762734E-02 Ex_ueg -0.1824178E-01 Ec_ueg -0.3105469E-02 Delta_ex -0.2243307E-01 Delta_ec 0.7857774E-02 Delta_et -0.8778262E-01 Pxc 0.5874083E+01 Qxc -0.2854888E+01 3,-1 85 3 +1 0.929204 -1.808130 1.530418 Rho 0.2434716E-01 |GRAD(Rho)| 0.5621503E-15 GRAD(Rho)x 0.4019201E-15 GRAD(Rho)y -0.5585025E-16 GRAD(Rho)z -0.3890424E-15 Laplacian 0.8791747E-01 (-1/4)Del**2(Rho)) -0.2197937E-01 Diamond 0.9916984E-02 Metallicity 0.1603068E+01 Ellipticity -0.2935506E+01 Gb(Abramov) 0.2052531E-01 Vb(Abramov) -0.1907126E-01 Hb(Abramov) 0.1454054E-02 Ex_ueg -0.5211741E-02 Ec_ueg -0.1055901E-02 Delta_ex -0.5297842E-02 Delta_ec 0.1256801E-02 Delta_et -0.1108115E-01 Pxc 0.4935823E+01 Qxc -0.4215337E+01 3,+1 86 3 -1 3.286801 0.098995 0.367701 Rho 0.1734472E+00 |GRAD(Rho)| 0.3855392E-15 GRAD(Rho)x 0.9630426E-16 GRAD(Rho)y -0.3731824E-15 GRAD(Rho)z -0.1004242E-16 Laplacian 0.7285252E+00 (-1/4)Del**2(Rho)) -0.1821313E+00 Diamond 0.1737053E+01 Metallicity 0.5102474E+01 Ellipticity 0.2055570E-01 Gb(Abramov) 0.2763076E+00 Vb(Abramov) -0.3704838E+00 Hb(Abramov) -0.9417627E-01 Ex_ueg -0.7144001E-01 Ec_ueg -0.9961007E-02 Delta_ex -0.8093863E-01 Delta_ec 0.1751232E-01 Delta_et -0.2365739E+00 Pxc 0.7171967E+01 Qxc -0.4621812E+01 3,-1 87 3 -1 -1.677256 0.409296 1.787488 Rho 0.4399708E-01 |GRAD(Rho)| 0.6082483E-15 GRAD(Rho)x -0.2728560E-15 GRAD(Rho)y -0.1106299E-15 GRAD(Rho)z 0.5322374E-15 Laplacian 0.1863014E+00 (-1/4)Del**2(Rho)) -0.4657536E-01 Diamond 0.8435766E-01 Metallicity 0.2028165E+01 Ellipticity 0.3517993E-01 Gb(Abramov) 0.4679400E-01 Vb(Abramov) -0.4701263E-01 Hb(Abramov) -0.2186346E-03 Ex_ueg -0.1147141E-01 Ec_ueg -0.2085845E-02 Delta_ex -0.1510621E-01 Delta_ec 0.6011532E-02 Delta_et -0.6137127E-01 Pxc 0.5499647E+01 Qxc -0.2512872E+01 3,-1 88 3 -1 -0.494800 0.367822 0.368743 Rho 0.1959769E+00 |GRAD(Rho)| 0.2241259E-14 GRAD(Rho)x 0.1132794E-14 GRAD(Rho)y -0.1754948E-14 GRAD(Rho)z 0.8125134E-15 Laplacian 0.6668415E+00 (-1/4)Del**2(Rho)) -0.1667104E+00 Diamond 0.2083396E+01 Metallicity 0.6832801E+01 Ellipticity 0.1293445E-01 Gb(Abramov) 0.3009900E+00 Vb(Abramov) -0.4352697E+00 Hb(Abramov) -0.1342797E+00 Ex_ueg -0.8407334E-01 Ec_ueg -0.1144924E-01 Delta_ex -0.7810180E-01 Delta_ec 0.1852980E-01 Delta_et -0.2635085E+00 Pxc 0.7343135E+01 Qxc -0.4214930E+01 3,-1 89 3 -1 -2.334894 -0.026333 1.244661 Rho 0.2904903E-01 |GRAD(Rho)| 0.1261808E-12 GRAD(Rho)x -0.3645274E-14 GRAD(Rho)y -0.1838663E-13 GRAD(Rho)z -0.1247808E-12 Laplacian 0.1222069E+00 (-1/4)Del**2(Rho)) -0.3055172E-01 Diamond 0.2347443E-01 Metallicity 0.1547878E+01 Ellipticity 0.7234676E+01 Gb(Abramov) 0.2824954E-01 Vb(Abramov) -0.2594736E-01 Hb(Abramov) 0.2302183E-02 Ex_ueg -0.6595188E-02 Ec_ueg -0.1294660E-02 Delta_ex -0.8252658E-02 Delta_ec 0.2680096E-02 Delta_et -0.2446022E-01 Pxc 0.5094147E+01 Qxc -0.3079240E+01 3,-1 90 3 -1 1.866754 2.500502 -0.924361 Rho 0.8782107E-01 |GRAD(Rho)| 0.2828757E-15 GRAD(Rho)x 0.2763293E-15 GRAD(Rho)y -0.4417446E-16 GRAD(Rho)z 0.4134537E-16 Laplacian 0.3784384E+00 (-1/4)Del**2(Rho)) -0.9460959E-01 Diamond 0.4233273E+00 Metallicity 0.3159482E+01 Ellipticity 0.1436905E-01 Gb(Abramov) 0.1128926E+00 Vb(Abramov) -0.1311756E+00 Hb(Abramov) -0.1828302E-01 Ex_ueg -0.2883036E-01 Ec_ueg -0.4593405E-02 Delta_ex -0.3621753E-01 Delta_ec 0.1161536E-01 Delta_et -0.1412135E+00 Pxc 0.6276468E+01 Qxc -0.3118071E+01 3,-1 91 3 -1 0.824678 3.128131 -2.001899 Rho 0.2149564E+00 |GRAD(Rho)| 0.4443769E-15 GRAD(Rho)x 0.3486388E-17 GRAD(Rho)y -0.7670730E-16 GRAD(Rho)z 0.4376924E-15 Laplacian 0.7884867E+00 (-1/4)Del**2(Rho)) -0.1971217E+00 Diamond 0.2451434E+01 Metallicity 0.6741185E+01 Ellipticity 0.1988595E-01 Gb(Abramov) 0.3528867E+00 Vb(Abramov) -0.5086518E+00 Hb(Abramov) -0.1557650E+00 Ex_ueg -0.9510113E-01 Ec_ueg -0.1272513E-01 Delta_ex -0.9263499E-01 Delta_ec 0.1808196E-01 Delta_et -0.2495171E+00 Pxc 0.7473490E+01 Qxc -0.5123061E+01 3,-1 92 3 +1 2.037573 1.447465 1.744552 Rho 0.2851353E-01 |GRAD(Rho)| 0.6320752E-16 GRAD(Rho)x -0.3694913E-16 GRAD(Rho)y -0.1019258E-16 GRAD(Rho)z -0.5025996E-16 Laplacian 0.1176576E+00 (-1/4)Del**2(Rho)) -0.2941441E-01 Diamond 0.1906222E-01 Metallicity 0.1558636E+01 Ellipticity -0.4363121E+01 Gb(Abramov) 0.2725067E-01 Vb(Abramov) -0.2508692E-01 Hb(Abramov) 0.2163742E-02 Ex_ueg -0.6433586E-02 Ec_ueg -0.1267191E-02 Delta_ex -0.7636733E-02 Delta_ec 0.2097177E-02 Delta_et -0.1909721E-01 Pxc 0.5077043E+01 Qxc -0.3641435E+01 3,+1 93 3 -1 -4.136959 -1.169815 -0.379174 Rho 0.2394019E+00 |GRAD(Rho)| 0.4646927E-15 GRAD(Rho)x -0.3869518E-15 GRAD(Rho)y -0.1962406E-15 GRAD(Rho)z -0.1664250E-15 Laplacian 0.8772547E+00 (-1/4)Del**2(Rho)) -0.2193137E+00 Diamond 0.3087824E+01 Metallicity 0.7250483E+01 Ellipticity 0.2706696E-01 Gb(Abramov) 0.4112308E+00 Vb(Abramov) -0.6031479E+00 Hb(Abramov) -0.1919171E+00 Ex_ueg -0.1097881E+00 Ec_ueg -0.1439778E-01 Delta_ex -0.1058919E+00 Delta_ec 0.1934145E-01 Delta_et -0.2676602E+00 Pxc 0.7625349E+01 Qxc -0.5474869E+01 3,-1 94 3 -1 -3.253998 3.271192 0.263587 Rho 0.2409192E+00 |GRAD(Rho)| 0.7206755E-12 GRAD(Rho)x 0.4176201E-12 GRAD(Rho)y -0.5814878E-12 GRAD(Rho)z 0.8269528E-13 Laplacian 0.8886513E+00 (-1/4)Del**2(Rho)) -0.2221628E+00 Diamond 0.3131782E+01 Metallicity 0.7233261E+01 Ellipticity 0.6801431E-02 Gb(Abramov) 0.4159355E+00 Vb(Abramov) -0.6097082E+00 Hb(Abramov) -0.1937727E+00 Ex_ueg -0.1107168E+00 Ec_ueg -0.1450268E-01 Delta_ex -0.1073387E+00 Delta_ec 0.1936657E-01 Delta_et -0.2672202E+00 Pxc 0.7634233E+01 Qxc -0.5542476E+01 3,-1 95 3 -1 -3.237424 1.779653 -0.020196 Rho 0.1803072E+00 |GRAD(Rho)| 0.1324884E-15 GRAD(Rho)x -0.7472863E-16 GRAD(Rho)y -0.3626656E-16 GRAD(Rho)z -0.1032160E-15 Laplacian 0.6910589E+00 (-1/4)Del**2(Rho)) -0.1727647E+00 Diamond 0.1753150E+01 Metallicity 0.5738342E+01 Ellipticity 0.5783489E-01 Gb(Abramov) 0.2804070E+00 Vb(Abramov) -0.3880493E+00 Hb(Abramov) -0.1076423E+00 Ex_ueg -0.7523196E-01 Ec_ueg -0.1041108E-01 Delta_ex -0.7773934E-01 Delta_ec 0.1681621E-01 Delta_et -0.2292208E+00 Pxc 0.7226141E+01 Qxc -0.4622880E+01 3,-1 96 3 -1 -0.189485 2.972429 -0.736632 Rho 0.9326241E-01 |GRAD(Rho)| 0.2019758E-15 GRAD(Rho)x 0.1930693E-15 GRAD(Rho)y -0.3609843E-16 GRAD(Rho)z -0.4706793E-16 Laplacian 0.4176550E+00 (-1/4)Del**2(Rho)) -0.1044137E+00 Diamond 0.5023727E+00 Metallicity 0.3164510E+01 Ellipticity 0.1538865E-01 Gb(Abramov) 0.1246789E+00 Vb(Abramov) -0.1449440E+00 Hb(Abramov) -0.2026515E-01 Ex_ueg -0.3123637E-01 Ec_ueg -0.4918753E-02 Delta_ex -0.4051581E-01 Delta_ec 0.1265854E-01 Delta_et -0.1559392E+00 Pxc 0.6350465E+01 Qxc -0.3200669E+01 3,-1 97 3 +1 1.534921 1.950130 -0.109314 Rho 0.2038719E-01 |GRAD(Rho)| 0.4574564E-16 GRAD(Rho)x 0.6973970E-17 GRAD(Rho)y -0.3480329E-16 GRAD(Rho)z 0.2885755E-16 Laplacian 0.7377310E-01 (-1/4)Del**2(Rho)) -0.1844327E-01 Diamond 0.5364021E-02 Metallicity 0.1421164E+01 Ellipticity -0.1758204E+01 Gb(Abramov) 0.1666400E-01 Vb(Abramov) -0.1488473E-01 Hb(Abramov) 0.1779273E-02 Ex_ueg -0.4113342E-02 Ec_ueg -0.8593954E-03 Delta_ex -0.4072308E-02 Delta_ec 0.7620911E-03 Delta_et -0.6571753E-02 Pxc 0.4786321E+01 Qxc -0.5343597E+01 3,+1 98 3 -1 1.197033 1.505127 2.066039 Rho 0.5564212E-01 |GRAD(Rho)| 0.2764373E-15 GRAD(Rho)x 0.4791136E-16 GRAD(Rho)y 0.7157195E-16 GRAD(Rho)z 0.2626776E-15 Laplacian 0.2264885E+00 (-1/4)Del**2(Rho)) -0.5662213E-01 Diamond 0.1357539E+00 Metallicity 0.2467401E+01 Ellipticity 0.1068180E-01 Gb(Abramov) 0.6103300E-01 Vb(Abramov) -0.6544388E-01 Hb(Abramov) -0.4410876E-02 Ex_ueg -0.1568881E-01 Ec_ueg -0.2729044E-02 Delta_ex -0.1926486E-01 Delta_ec 0.6941748E-02 Delta_et -0.7532919E-01 Pxc 0.5748830E+01 Qxc -0.2775217E+01 3,-1 99 3 -1 1.735245 1.849856 4.095441 Rho 0.2330471E+00 |GRAD(Rho)| 0.2360762E-14 GRAD(Rho)x -0.8484966E-15 GRAD(Rho)y 0.9134403E-17 GRAD(Rho)z -0.2202990E-14 Laplacian 0.8636270E+00 (-1/4)Del**2(Rho)) -0.2159068E+00 Diamond 0.2936246E+01 Metallicity 0.7041955E+01 Ellipticity 0.1973780E-01 Gb(Abramov) 0.3973388E+00 Vb(Abramov) -0.5787708E+00 Hb(Abramov) -0.1814320E+00 Ex_ueg -0.1059197E+00 Ec_ueg -0.1395981E-01 Delta_ex -0.1034806E+00 Delta_ec 0.1912570E-01 Delta_et -0.2641252E+00 Pxc 0.7587477E+01 Qxc -0.5410552E+01 3,-1 100 3 -1 4.380972 1.147446 0.392783 Rho 0.2429050E+00 |GRAD(Rho)| 0.1615536E-14 GRAD(Rho)x -0.1584019E-14 GRAD(Rho)y -0.1909958E-15 GRAD(Rho)z 0.2536898E-15 Laplacian 0.8952858E+00 (-1/4)Del**2(Rho)) -0.2238214E+00 Diamond 0.3187285E+01 Metallicity 0.7278563E+01 Ellipticity 0.1766065E-02 Gb(Abramov) 0.4207307E+00 Vb(Abramov) -0.6176400E+00 Hb(Abramov) -0.1969093E+00 Ex_ueg -0.1119353E+00 Ec_ueg -0.1464016E-01 Delta_ex -0.1083770E+00 Delta_ec 0.1947060E-01 Delta_et -0.2687469E+00 Pxc 0.7645770E+01 Qxc -0.5566188E+01 3,-1 101 3 -1 3.319319 1.381669 1.434118 Rho 0.1849861E+00 |GRAD(Rho)| 0.6936651E-14 GRAD(Rho)x 0.6286184E-14 GRAD(Rho)y -0.1692778E-14 GRAD(Rho)z -0.2394894E-14 Laplacian 0.6948677E+00 (-1/4)Del**2(Rho)) -0.1737169E+00 Diamond 0.1818606E+01 Metallicity 0.5955835E+01 Ellipticity 0.6079386E-01 Gb(Abramov) 0.2882495E+00 Vb(Abramov) -0.4027821E+00 Hb(Abramov) -0.1145326E+00 Ex_ueg -0.7784613E-01 Ec_ueg -0.1071961E-01 Delta_ex -0.7867922E-01 Delta_ec 0.1680450E-01 Delta_et -0.2297006E+00 Pxc 0.7262029E+01 Qxc -0.4682032E+01 3,-1 102 3 -1 -2.774389 -1.752057 0.060150 Rho 0.1099705E+00 |GRAD(Rho)| 0.1902926E-12 GRAD(Rho)x 0.1524997E-12 GRAD(Rho)y -0.1088889E-12 GRAD(Rho)z -0.3314100E-13 Laplacian 0.4703056E+00 (-1/4)Del**2(Rho)) -0.1175764E+00 Diamond 0.6718406E+00 Metallicity 0.3698511E+01 Ellipticity 0.2042985E-01 Gb(Abramov) 0.1508605E+00 Vb(Abramov) -0.1841447E+00 Hb(Abramov) -0.3328414E-01 Ex_ueg -0.3891230E-01 Ec_ueg -0.5932892E-02 Delta_ex -0.4710458E-01 Delta_ec 0.1326662E-01 Delta_et -0.1684544E+00 Pxc 0.6558740E+01 Qxc -0.3550608E+01 3,-1 103 3 -1 -1.857751 2.780195 -0.072511 Rho 0.1797199E+00 |GRAD(Rho)| 0.5884982E-15 GRAD(Rho)x 0.5241033E-15 GRAD(Rho)y -0.1717241E-15 GRAD(Rho)z 0.2053208E-15 Laplacian 0.7369443E+00 (-1/4)Del**2(Rho)) -0.1842361E+00 Diamond 0.1821826E+01 Metallicity 0.5351871E+01 Ellipticity 0.3000202E-01 Gb(Abramov) 0.2871587E+00 Vb(Abramov) -0.3900813E+00 Hb(Abramov) -0.1029226E+00 Ex_ueg -0.7490545E-01 Ec_ueg -0.1037245E-01 Delta_ex -0.8251676E-01 Delta_ec 0.1738324E-01 Delta_et -0.2351938E+00 Pxc 0.7221577E+01 Qxc -0.4746916E+01 3,-1 104 3 -1 -2.686101 2.354822 1.334338 Rho 0.1934926E+00 |GRAD(Rho)| 0.9662312E-14 GRAD(Rho)x -0.3684000E-15 GRAD(Rho)y 0.1833155E-14 GRAD(Rho)z -0.9479667E-14 Laplacian 0.7245396E+00 (-1/4)Del**2(Rho)) -0.1811349E+00 Diamond 0.1999354E+01 Metallicity 0.6156372E+01 Ellipticity 0.4274665E-01 Gb(Abramov) 0.3066122E+00 Vb(Abramov) -0.4320895E+00 Hb(Abramov) -0.1254773E+00 Ex_ueg -0.8265531E-01 Ec_ueg -0.1128372E-01 Delta_ex -0.8296228E-01 Delta_ec 0.1728593E-01 Delta_et -0.2372233E+00 Pxc 0.7325181E+01 Qxc -0.4799411E+01 3,-1 105 3 -1 0.234303 -0.327291 0.290273 Rho 0.1999017E+00 |GRAD(Rho)| 0.5697923E-14 GRAD(Rho)x -0.2112910E-14 GRAD(Rho)y 0.5108122E-14 GRAD(Rho)z -0.1381678E-14 Laplacian 0.7048977E+00 (-1/4)Del**2(Rho)) -0.1762244E+00 Diamond 0.2220043E+01 Metallicity 0.6681099E+01 Ellipticity 0.4106999E-01 Gb(Abramov) 0.3137118E+00 Vb(Abramov) -0.4511991E+00 Hb(Abramov) -0.1374873E+00 Ex_ueg -0.8632576E-01 Ec_ueg -0.1171144E-01 Delta_ex -0.8272445E-01 Delta_ec 0.1906118E-01 Delta_et -0.2705292E+00 Pxc 0.7371064E+01 Qxc -0.4339943E+01 3,-1 106 3 -1 0.183378 0.463249 -0.423446 Rho 0.2163755E+00 |GRAD(Rho)| 0.4912471E-15 GRAD(Rho)x 0.4311391E-15 GRAD(Rho)y -0.4980276E-16 GRAD(Rho)z -0.2301358E-15 Laplacian 0.8452096E+00 (-1/4)Del**2(Rho)) -0.2113024E+00 Diamond 0.2833518E+01 Metallicity 0.6358124E+01 Ellipticity 0.4000496E-01 Gb(Abramov) 0.3647827E+00 Vb(Abramov) -0.5182631E+00 Hb(Abramov) -0.1534803E+00 Ex_ueg -0.9593916E-01 Ec_ueg -0.1282133E-01 Delta_ex -0.1005974E+00 Delta_ec 0.2136395E-01 Delta_et -0.3026799E+00 Pxc 0.7482778E+01 Qxc -0.4708743E+01 3,-1 107 3 -1 2.063114 -2.581331 0.816232 Rho 0.9436297E-01 |GRAD(Rho)| 0.5157092E-15 GRAD(Rho)x 0.5011174E-16 GRAD(Rho)y 0.3487912E-16 GRAD(Rho)z -0.5120822E-15 Laplacian 0.3868563E+00 (-1/4)Del**2(Rho)) -0.9671408E-01 Diamond 0.4434238E+00 Metallicity 0.3483904E+01 Ellipticity 0.2491747E-01 Gb(Abramov) 0.1206331E+00 Vb(Abramov) -0.1445522E+00 Hb(Abramov) -0.2391907E-01 Ex_ueg -0.3172882E-01 Ec_ueg -0.4984865E-02 Delta_ex -0.3710058E-01 Delta_ec 0.1075440E-01 Delta_et -0.1318456E+00 Pxc 0.6365030E+01 Qxc -0.3449803E+01 3,-1 108 3 -1 3.087577 1.635442 -0.204336 Rho 0.1905001E+00 |GRAD(Rho)| 0.5522429E-14 GRAD(Rho)x 0.4314854E-15 GRAD(Rho)y -0.3566239E-14 GRAD(Rho)z 0.4194399E-14 Laplacian 0.7282940E+00 (-1/4)Del**2(Rho)) -0.1820735E+00 Diamond 0.1961919E+01 Metallicity 0.5967584E+01 Ellipticity 0.5112637E-01 Gb(Abramov) 0.3024722E+00 Vb(Abramov) -0.4228708E+00 Hb(Abramov) -0.1203987E+00 Ex_ueg -0.8095533E-01 Ec_ueg -0.1108481E-01 Delta_ex -0.8298712E-01 Delta_ec 0.1731243E-01 Delta_et -0.2368054E+00 Pxc 0.7303266E+01 Qxc -0.4793500E+01 3,-1 109 3 -1 0.920634 2.051806 -0.030412 Rho 0.2664517E-01 |GRAD(Rho)| 0.1624826E-14 GRAD(Rho)x -0.1167466E-14 GRAD(Rho)y -0.4403450E-15 GRAD(Rho)z -0.1040758E-14 Laplacian 0.9996680E-01 (-1/4)Del**2(Rho)) -0.2499170E-01 Diamond 0.2023342E-01 Metallicity 0.1638532E+01 Ellipticity 0.3390829E+00 Gb(Abramov) 0.2348608E-01 Vb(Abramov) -0.2198047E-01 Hb(Abramov) 0.1505617E-02 Ex_ueg -0.5877732E-02 Ec_ueg -0.1171898E-02 Delta_ex -0.6918875E-02 Delta_ec 0.2757821E-02 Delta_et -0.2452753E-01 Pxc 0.5015568E+01 Qxc -0.2508820E+01 3,-1 110 3 -1 1.335686 -3.084133 -0.329637 Rho 0.1073413E+00 |GRAD(Rho)| 0.1220874E-13 GRAD(Rho)x 0.9345010E-15 GRAD(Rho)y 0.1208299E-13 GRAD(Rho)z 0.1476968E-14 Laplacian 0.4255632E+00 (-1/4)Del**2(Rho)) -0.1063908E+00 Diamond 0.5866702E+00 Metallicity 0.3925791E+01 Ellipticity 0.1518503E-01 Gb(Abramov) 0.1405385E+00 Vb(Abramov) -0.1746863E+00 Hb(Abramov) -0.3414774E-01 Ex_ueg -0.3767681E-01 Ec_ueg -0.5771868E-02 Delta_ex -0.4232406E-01 Delta_ec 0.1196417E-01 Delta_et -0.1510667E+00 Pxc 0.6527664E+01 Qxc -0.3537566E+01 3,-1 111 3 -1 2.348112 1.725341 2.683522 Rho 0.9743079E-01 |GRAD(Rho)| 0.1064067E-15 GRAD(Rho)x 0.9448822E-16 GRAD(Rho)y 0.8455083E-17 GRAD(Rho)z -0.4819617E-16 Laplacian 0.3870304E+00 (-1/4)Del**2(Rho)) -0.9675760E-01 Diamond 0.4739808E+00 Metallicity 0.3673064E+01 Ellipticity 0.1167741E-01 Gb(Abramov) 0.1237379E+00 Vb(Abramov) -0.1507182E+00 Hb(Abramov) -0.2698027E-01 Ex_ueg -0.3311159E-01 Ec_ueg -0.5169683E-02 Delta_ex -0.3762255E-01 Delta_ec 0.1109149E-01 Delta_et -0.1373403E+00 Pxc 0.6404956E+01 Qxc -0.3392020E+01 3,-1 112 3 -1 -3.316226 -0.673296 0.867920 Rho 0.1265308E+00 |GRAD(Rho)| 0.9590240E-14 GRAD(Rho)x 0.8066342E-14 GRAD(Rho)y 0.5184531E-14 GRAD(Rho)z 0.1657067E-15 Laplacian 0.5095609E+00 (-1/4)Del**2(Rho)) -0.1273902E+00 Diamond 0.8257239E+00 Metallicity 0.4312651E+01 Ellipticity 0.1254192E-01 Gb(Abramov) 0.1764917E+00 Vb(Abramov) -0.2255932E+00 Hb(Abramov) -0.4910151E-01 Ex_ueg -0.4691519E-01 Ec_ueg -0.6958543E-02 Delta_ex -0.5230559E-01 Delta_ec 0.1311668E-01 Delta_et -0.1694815E+00 Pxc 0.6742100E+01 Qxc -0.3987715E+01 3,-1 113 3 +3 0.453769 -2.702947 1.082186 Rho 0.1011335E-01 |GRAD(Rho)| 0.1514837E-14 GRAD(Rho)x 0.7875851E-17 GRAD(Rho)y 0.1249021E-14 GRAD(Rho)z -0.8570982E-15 Laplacian 0.3921609E-01 (-1/4)Del**2(Rho)) -0.9804022E-02 Diamond 0.6019534E-03 Metallicity 0.8310756E+00 Ellipticity -0.5314729E+00 Gb(Abramov) 0.7893995E-02 Vb(Abramov) -0.5983969E-02 Hb(Abramov) 0.1910027E-02 Ex_ueg -0.1615270E-02 Ec_ueg -0.3731905E-03 Delta_ex -0.1610392E-02 Delta_ec 0.9342255E-04 Delta_et -0.1017311E-02 Pxc 0.4328272E+01 Qxc -0.1723772E+02 3,+3 114 3 -1 0.645274 -1.596647 1.703595 Rho 0.2556578E-01 |GRAD(Rho)| 0.1092702E-15 GRAD(Rho)x 0.2561004E-17 GRAD(Rho)y -0.2594188E-16 GRAD(Rho)z 0.1061152E-15 Laplacian 0.9194540E-01 (-1/4)Del**2(Rho)) -0.2298635E-01 Diamond 0.1639440E-01 Metallicity 0.1662832E+01 Ellipticity 0.6189681E+00 Gb(Abramov) 0.2169464E-01 Vb(Abramov) -0.2040293E-01 Hb(Abramov) 0.1291712E-02 Ex_ueg -0.5562420E-02 Ec_ueg -0.1117242E-02 Delta_ex -0.6173694E-02 Delta_ec 0.2311686E-02 Delta_et -0.2035523E-01 Pxc 0.4978705E+01 Qxc -0.2670645E+01 3,-1 115 3 -1 2.030210 -2.117810 -1.166051 Rho 0.2348498E+00 |GRAD(Rho)| 0.4049760E-13 GRAD(Rho)x 0.1717680E-13 GRAD(Rho)y -0.3529073E-13 GRAD(Rho)z -0.9978888E-14 Laplacian 0.9195000E+00 (-1/4)Del**2(Rho)) -0.2298750E+00 Diamond 0.3109662E+01 Metallicity 0.6699544E+01 Ellipticity 0.2610404E-01 Gb(Abramov) 0.4099263E+00 Vb(Abramov) -0.5899775E+00 Hb(Abramov) -0.1800513E+00 Ex_ueg -0.1070135E+00 Ec_ueg -0.1408382E-01 Delta_ex -0.1101466E+00 Delta_ec 0.1987021E-01 Delta_et -0.2725565E+00 Pxc 0.7598330E+01 Qxc -0.5543306E+01 3,-1 116 3 -1 1.440138 -2.393097 2.351556 Rho 0.1728987E+00 |GRAD(Rho)| 0.1019783E-14 GRAD(Rho)x 0.2952283E-15 GRAD(Rho)y -0.3471344E-15 GRAD(Rho)z -0.9123019E-15 Laplacian 0.6530274E+00 (-1/4)Del**2(Rho)) -0.1632568E+00 Diamond 0.1574345E+01 Metallicity 0.5662412E+01 Ellipticity 0.2366514E-01 Gb(Abramov) 0.2629091E+00 Vb(Abramov) -0.3625615E+00 Hb(Abramov) -0.9965231E-01 Ex_ueg -0.7113896E-01 Ec_ueg -0.9925139E-02 Delta_ex -0.7268451E-01 Delta_ec 0.1605217E-01 Delta_et -0.2177558E+00 Pxc 0.7167553E+01 Qxc -0.4528018E+01 3,-1 117 3 -1 1.267513 -1.761629 0.110046 Rho 0.6653236E-01 |GRAD(Rho)| 0.7629313E-14 GRAD(Rho)x 0.5965921E-14 GRAD(Rho)y -0.2084525E-14 GRAD(Rho)z -0.4274221E-14 Laplacian 0.2711966E+00 (-1/4)Del**2(Rho)) -0.6779916E-01 Diamond 0.2039005E+00 Metallicity 0.2775772E+01 Ellipticity 0.2565073E-01 Gb(Abramov) 0.7656527E-01 Vb(Abramov) -0.8533139E-01 Hb(Abramov) -0.8766116E-02 Ex_ueg -0.1991112E-01 Ec_ueg -0.3347278E-02 Delta_ex -0.2404029E-01 Delta_ec 0.8124975E-02 Delta_et -0.9218053E-01 Pxc 0.5948451E+01 Qxc -0.2958814E+01 3,-1 118 3 -1 -3.491374 0.215787 -0.261024 Rho 0.1055508E+00 |GRAD(Rho)| 0.7929508E-15 GRAD(Rho)x 0.7313113E-16 GRAD(Rho)y -0.7895702E-15 GRAD(Rho)z -0.1283255E-17 Laplacian 0.4160325E+00 (-1/4)Del**2(Rho)) -0.1040081E+00 Diamond 0.5592814E+00 Metallicity 0.3904710E+01 Ellipticity 0.1832946E-01 Gb(Abramov) 0.1370257E+00 Vb(Abramov) -0.1700432E+00 Hb(Abramov) -0.3301755E-01 Ex_ueg -0.3684122E-01 Ec_ueg -0.5662512E-02 Delta_ex -0.4117040E-01 Delta_ec 0.1166216E-01 Delta_et -0.1466704E+00 Pxc 0.6506162E+01 Qxc -0.3530254E+01 3,-1 119 3 -1 0.990448 -2.421338 3.837019 Rho 0.2391777E+00 |GRAD(Rho)| 0.5677343E-15 GRAD(Rho)x 0.1518425E-15 GRAD(Rho)y -0.9622294E-16 GRAD(Rho)z 0.5385232E-15 Laplacian 0.8534099E+00 (-1/4)Del**2(Rho)) -0.2133525E+00 Diamond 0.3011611E+01 Metallicity 0.7441434E+01 Ellipticity 0.3883449E-02 Gb(Abramov) 0.4068430E+00 Vb(Abramov) -0.6003336E+00 Hb(Abramov) -0.1934906E+00 Ex_ueg -0.1096510E+00 Ec_ueg -0.1438229E-01 Delta_ex -0.1030478E+00 Delta_ec 0.1892697E-01 Delta_et -0.2623833E+00 Pxc 0.7624031E+01 Qxc -0.5444498E+01 3,-1 120 3 -1 1.263603 -1.121761 3.125952 Rho 0.2046395E+00 |GRAD(Rho)| 0.1841726E-15 GRAD(Rho)x -0.5599904E-16 GRAD(Rho)y 0.1704366E-15 GRAD(Rho)z -0.4165369E-16 Laplacian 0.8141487E+00 (-1/4)Del**2(Rho)) -0.2035372E+00 Diamond 0.2368039E+01 Metallicity 0.6014855E+01 Ellipticity 0.1738908E-01 Gb(Abramov) 0.3397325E+00 Vb(Abramov) -0.4759279E+00 Hb(Abramov) -0.1361954E+00 Ex_ueg -0.8906443E-01 Ec_ueg -0.1202909E-01 Delta_ex -0.9433175E-01 Delta_ec 0.1871862E-01 Delta_et -0.2566656E+00 Pxc 0.7404086E+01 Qxc -0.5039460E+01 3,-1 121 3 -1 2.888011 -3.013818 -0.352578 Rho 0.2367072E+00 |GRAD(Rho)| 0.1706032E-11 GRAD(Rho)x -0.1296549E-11 GRAD(Rho)y 0.1100144E-11 GRAD(Rho)z 0.1385269E-12 Laplacian 0.8971832E+00 (-1/4)Del**2(Rho)) -0.2242958E+00 Diamond 0.3089647E+01 Metallicity 0.6956931E+01 Ellipticity 0.3018512E-01 Gb(Abramov) 0.4095989E+00 Vb(Abramov) -0.5949021E+00 Hb(Abramov) -0.1853031E+00 Ex_ueg -0.1081435E+00 Ec_ueg -0.1421179E-01 Delta_ex -0.1078392E+00 Delta_ec 0.1959946E-01 Delta_et -0.2700455E+00 Pxc 0.7609421E+01 Qxc -0.5502150E+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 76 52 51 54 121 84 109 91 96 83 90 87 75 49 78 71 73 117 68 115 107 110 99 98 67 59 111 82 94 74 103 95 104 48 70 102 118 112 93 114 119 120 79 116 80 77 86 100 101 108 105 106 63 89 88 81 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 15 16 16 26 24 33 39 41 5 14 15 23 25 26 34 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 36 36 35 36 40 1.842115 1.786727 1.851081 1.739094 1.748494 2.283939 2.668227 1.786664 2.083335 1.793471 2.115826 2.415783 1.775428 1.967652 2.026809 1.971518 2.148985 2.248372 2.006977 1.751049 2.109891 2.048176 1.755024 2.315252 2.241086 1.868278 2.090320 1.749899 1.741653 2.439891 1.842076 1.849784 1.825057 2.473678 1.761727 2.025486 2.057062 1.995077 1.744441 2.679962 1.745558 1.796331 1.911882 1.871328 2.267347 2.455520 1.850855 1.738596 1.842255 1.828196 1.560987 1.530808 1.595220 2.527155 1.571161 3.280481 1.842304 1.786931 1.851541 1.739109 1.748506 2.285176 2.670798 1.786716 2.083597 1.793479 2.116403 2.417613 1.775437 1.967985 2.027001 1.971903 2.149689 2.249494 2.007224 1.751103 2.110482 2.048910 1.755034 2.316598 2.241344 1.868560 2.091069 1.749904 1.741657 2.440850 1.842230 1.850184 1.825370 2.474583 1.761880 2.025632 2.057821 1.995740 1.744475 2.681640 1.745578 1.796601 1.912134 1.871799 2.268335 2.456700 1.851090 1.738603 1.842651 1.828500 1.561140 1.530884 1.595489 2.529135 1.571241 3.290055 23 23 22 22 21 27 29 22 26 25 27 27 24 26 25 23 27 27 24 22 25 27 22 27 27 22 28 22 20 27 23 22 23 29 22 24 27 27 22 31 23 23 25 23 30 27 23 21 23 24 21 21 21 29 23 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 W O Ta Ta W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O 2.4872 -0.7930 2.0387 2.2560 2.3920 2.3794 2.4718 -0.8280 -0.8007 2.3559 2.4005 2.4832 -1.0141 -0.9028 -1.0630 -1.0688 -0.7992 -0.9910 -0.8168 -0.9236 -0.8899 -0.9987 -0.9232 -0.9954 -1.0052 -0.9206 -0.9904 -0.7710 -0.9939 -0.7869 -0.9825 -0.9778 -0.9076 -0.9752 -1.0252 2.2146 -0.7989 -0.9581 -0.9869 -0.7918 -0.7991 2.0667 1.9617 2.1670 2.1083 2.1252 2.1265 2.0846 1.9579 1.9660 2.1292 2.1103 2.0852 1.8955 1.9152 1.9007 1.8920 1.9633 1.9298 1.9637 1.9463 1.9485 1.9294 1.9453 1.9302 1.9305 1.9420 1.9308 1.9634 1.9424 1.9689 1.9462 1.9449 1.9567 1.9446 1.9345 2.5443 1.9629 1.9495 1.9426 1.9613 1.9698 6.1030 4.7971 6.1053 6.0716 6.1027 6.0936 6.1015 4.8373 4.7991 6.1181 6.1148 6.1002 5.0794 4.9448 5.1232 5.1367 4.8027 5.0300 4.8186 4.9449 4.9124 5.0408 4.9502 5.0347 5.0459 4.9515 5.0309 4.7734 5.0214 4.7818 5.0022 4.9981 4.9143 4.9974 5.0646 7.4080 4.8012 4.9750 5.0106 4.7962 4.7932 3.3163 0.0341 2.6583 2.5305 3.3513 3.3722 3.3146 0.0329 0.0356 3.3683 3.3463 3.3040 0.0391 0.0427 0.0392 0.0401 0.0332 0.0312 0.0345 0.0324 0.0291 0.0285 0.0277 0.0305 0.0289 0.0271 0.0287 0.0342 0.0301 0.0362 0.0342 0.0348 0.0365 0.0332 0.0262 0.8330 0.0348 0.0336 0.0338 0.0344 0.0362 14.0267 0.0000 14.0306 14.0337 14.0289 14.0283 14.0275 0.0000 0.0000 14.0284 14.0281 14.0274 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 W O Ta Ta W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O 2.437282 -0.837451 2.286437 2.375276 2.501408 2.479849 2.445635 -0.874282 -0.838961 2.479824 2.464570 2.454514 -1.022827 -0.955623 -1.041668 -1.042583 -0.858624 -0.959539 -0.853827 -0.940124 -0.959998 -0.996909 -0.997102 -0.964868 -0.990394 -0.997756 -0.986823 -0.826380 -0.982049 -0.820558 -0.937071 -0.943938 -0.903170 -0.952349 -1.019340 1.986199 -0.841332 -0.939894 -0.941585 -0.853198 -0.830774 1.930864 -0.735180 1.845263 1.861376 1.962915 1.942088 1.931794 -0.782599 -0.724147 1.953916 1.921053 1.936058 -0.759870 -0.810801 -0.776454 -0.756733 -0.759411 -0.715951 -0.748803 -0.734067 -0.881420 -0.750742 -0.910051 -0.726014 -0.755451 -0.920162 -0.757528 -0.724430 -0.807252 -0.704142 -0.762534 -0.767132 -0.755592 -0.771865 -0.844911 1.590770 -0.737236 -0.780836 -0.754553 -0.750491 -0.709739 2.017893 -0.716249 1.931694 1.961930 2.058761 2.037293 2.026326 -0.763219 -0.702927 2.048171 2.001580 2.006980 -0.838747 -0.784030 -0.817704 -0.825014 -0.768059 -0.803496 -0.711928 -0.801862 -0.851825 -0.839011 -0.907453 -0.817328 -0.853466 -0.931600 -0.847101 -0.727469 -0.862964 -0.675264 -0.794390 -0.806847 -0.765473 -0.819520 -0.915208 1.593510 -0.709380 -0.802075 -0.793007 -0.741758 -0.689762 -0.74551618 -10.56144752 -22.38826641 24.76558985 12.51662351 -11.10485457 6.34657452 -21.05636449 10.41211721 8.53974098 -304.3731 321.8936 -30.8688 -322.1739 -31.4650 -366.9872 May03-2024 21:40:00 Nodes: 1 Procs: 1 May03-2024 21:40:01 Nodes: 1 Procs: 1 0 May03-2024 21:40:02 Nodes: 1 Procs: 1 May03-2024 21:40:03 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 21:40:04 Nodes: 1 Procs: 1 May03-2024 21:40:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 May03-2024 21:40:05 Nodes: 1 Procs: 1 May03-2024 21:40:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 May03-2024 21:40:08 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -12.77751094 -13.19060125 -13.08702412 -13.37332894 -13.36597631 -13.41931971 -13.43236280 -13.44898889 -13.45705212 -13.46280719 -13.46681599 -13.46850743 -13.46959575 -13.47010038 -13.47163054 -13.47202370 -13.47283187 -13.47333982 -13.47373878 -13.47400927 -13.47415486 -13.47423235 -13.47434719 -13.47445452 -13.47454701 -13.47464682 -13.47476582 -13.47488343 -13.47482336 -13.47517935 -13.47566929 -13.47326049 -13.47679840 -13.47760969 -13.47859447 -13.48014611 -13.48139627 -13.48248160 -13.48326738 -13.48399104 -13.48450507 -13.48526471 -13.48554247 -13.48582589 -13.48600639 -13.48610314 -13.48623420 -13.48630949 -13.48637280 -13.48641168 -13.48642837 -13.48644286 -13.48645931 -13.48648426 -13.48650930 -13.48651431 -13.48652274 -13.48652644 -13.48652812 -13.48653217 -13.48653263 GEOMETRY CONVERGED