ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 13:14:20 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 0.66 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 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 13:14:21 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.82 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 0 Apr20-2024 13:14:21 Nodes: 1 Procs: 1 Apr20-2024 13:14:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 13:14:23 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 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 0 Apr20-2024 13:14:21 Nodes: 1 Procs: 1 Apr20-2024 13:14:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 13:14:23 Phosphorus (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 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 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 0 Apr20-2024 13:14:21 Nodes: 1 Procs: 1 Apr20-2024 13:14:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Apr20-2024 13:14:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 13:14:26 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1829.915160999998 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AuxInfo=1/0/N:3;7;10;11;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;1;4;6;12;5/E:;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;1-1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41nWO1MoWWWMoO1O1MoMoWOO1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1/rB:;;;s2;;;s6;s7;;;;s5;;;;s10;s5s12;s11;s6s11;s4;s4s11;s3;s1s10;s3s7;s3;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;/rC:-.8634,-3.6053,.5164;3.6155,-3.5551,-.2587;.9826,3.221,-.3515;-2.1361,.247,2.9543;2.2686,-2.4574,-.3502;1.2881,1.7501,2.9658;-2.6831,2.5665,.5115;1.7575,2.3406,4.5267;-3.6332,3.9902,.334;-3.2883,-.7738,-.2972;.8728,-1.9823,2.9907;3.5212,1.0344,.512;.4388,-1.4159,.5339;.0136,.0591,-1.5565;1.0199,1.0649,.5986;-1.4101,.3161,.5978;-2.881,-.7441,-1.9786;3.15,-.7352,.0652;1.1311,-2.6993,4.5369;1.5109,-.263,3.2007;-2.8924,.3635,4.5102;-.9958,-1.1867,3.1743;.8052,2.9329,-2.0454;-2.2276,-2.4153,.0952;-.9555,3.1105,.0559;1.2844,4.9205,-.27;-.5258,1.439,3.1846;2.1292,-2.1489,-2.0532;2.1415,-2.7108,1.9264;5.2374,1.1433,.3428;3.2376,1.3858,2.2689;-3.662,1.2617,-.3476;-.4362,-3.5342,2.2637;2.9218,2.5334,-.3809;-3.4324,-.5,1.909;.0054,.0087,-.0692;-4.9136,-1.3635,-.2852;-2.8171,2.1263,2.2637;.7632,-3.8025,-.3633;1.2601,3.2343,1.9293;-1.6026,-5.1564,.3267;/R:/0/N:7,10,3,11,9,17,37,23,26,19,14,15,16,41,30,21,8,2,28,32,25,38,24,34,33,35,40,22,20,29,13,31,39,18,27,36,1,12,4,6,5/E:(6,7)(8,9)(11,12,13)(18,19)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,36.4 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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 -7.271 -7.229 -7.174 -7.120 -7.012 -6.959 -6.923 -6.869 -6.449 -6.442 -4.134 -4.058 -3.866 -3.753 -3.472 -3.384 -3.288 -3.241 -3.151 -2.965 A A A A A A A A A A A A A A A A A A A A 0.00000000059942 0.00048559242692 0.00027878368368 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 15 -0.863369 -3.605318 0.516354 -2.136067 0.247030 2.954269 2.268572 -2.457369 -0.350247 1.288133 1.750148 2.965772 3.521230 1.034397 0.511952 3.615459 -3.555128 -0.258674 1.757504 2.340632 4.526686 -3.633180 3.990189 0.333985 0.438831 -1.415871 0.533852 0.013593 0.059065 -1.556528 1.019870 1.064899 0.598558 -1.410082 0.316075 0.597847 -2.880957 -0.744096 -1.978576 3.149986 -0.735174 0.065175 1.131061 -2.699266 4.536876 1.510887 -0.263042 3.200681 -2.892439 0.363454 4.510199 -0.995800 -1.186654 3.174259 0.805215 2.932874 -2.045444 -2.227571 -2.415300 0.095202 -0.955533 3.110465 0.055860 1.284421 4.920470 -0.269978 -0.525828 1.438980 3.184608 2.129152 -2.148888 -2.053221 2.141498 -2.710772 1.926377 5.237390 1.143292 0.342784 3.237598 1.385799 2.268886 -3.662031 1.261692 -0.347573 -0.436222 -3.534163 2.263708 2.921845 2.533359 -0.380902 -3.432411 -0.500019 1.909012 -4.913631 -1.363511 -0.285216 -2.817067 2.126291 2.263730 0.763234 -3.802508 -0.363265 1.260099 3.234344 1.929279 -1.602568 -5.156393 0.326719 0.982608 3.221040 -0.351461 -2.683050 2.566509 0.511533 -3.288337 -0.773830 -0.297167 0.872779 -1.982288 2.990729 0.005381 0.008688 -0.069244 1 3 -3 -0.863369 -3.605318 0.516354 Rho 0.4361416E+07 3,-3 2 3 -3 -2.136067 0.247030 2.954269 Rho 0.4361414E+07 3,-3 3 3 -3 2.268572 -2.457369 -0.350247 Rho 0.4361414E+07 3,-3 4 3 -3 1.288133 1.750148 2.965772 Rho 0.4361414E+07 3,-3 5 3 -3 3.521230 1.034397 0.511952 Rho 0.4361416E+07 3,-3 6 3 -3 3.615459 -3.555128 -0.258674 Rho 0.3193428E+03 3,-3 7 3 -3 1.757504 2.340632 4.526686 Rho 0.3193544E+03 3,-3 8 3 -3 -3.633180 3.990189 0.333985 Rho 0.3195134E+03 3,-3 9 3 -3 0.438831 -1.415871 0.533852 Rho 0.3188030E+03 3,-3 10 3 -3 0.013593 0.059065 -1.556528 Rho 0.3190458E+03 3,-3 11 3 -3 1.019870 1.064899 0.598558 Rho 0.3188106E+03 3,-3 12 3 -3 -1.410082 0.316075 0.597847 Rho 0.3188056E+03 3,-3 13 3 -3 -2.880957 -0.744096 -1.978576 Rho 0.3195258E+03 3,-3 14 3 -3 3.149986 -0.735174 0.065175 Rho 0.3187756E+03 3,-3 15 3 -3 1.131061 -2.699266 4.536876 Rho 0.3194961E+03 3,-3 16 3 -3 1.510887 -0.263042 3.200681 Rho 0.3189876E+03 3,-3 17 3 -3 -2.892439 0.363454 4.510199 Rho 0.3193532E+03 3,-3 18 3 -3 -0.995800 -1.186654 3.174259 Rho 0.3189398E+03 3,-3 19 3 -3 0.805215 2.932874 -2.045444 Rho 0.3195313E+03 3,-3 20 3 -3 -2.227571 -2.415300 0.095202 Rho 0.3188368E+03 3,-3 21 3 -3 -0.955533 3.110465 0.055860 Rho 0.3189171E+03 3,-3 22 3 -3 1.284421 4.920470 -0.269978 Rho 0.3195019E+03 3,-3 23 3 -3 -0.525828 1.438980 3.184608 Rho 0.3188819E+03 3,-3 24 3 -3 2.129152 -2.148888 -2.053221 Rho 0.3193734E+03 3,-3 25 3 -3 2.141498 -2.710772 1.926377 Rho 0.3192126E+03 3,-3 26 3 -3 5.237390 1.143292 0.342784 Rho 0.3193838E+03 3,-3 27 3 -3 3.237598 1.385799 2.268886 Rho 0.3190524E+03 3,-3 28 3 -3 -3.662031 1.261692 -0.347573 Rho 0.3191057E+03 3,-3 29 3 -3 -0.436222 -3.534163 2.263708 Rho 0.3191127E+03 3,-3 30 3 -3 2.921845 2.533359 -0.380902 Rho 0.3190187E+03 3,-3 31 3 -3 -3.432411 -0.500019 1.909012 Rho 0.3190895E+03 3,-3 32 3 -3 -4.913631 -1.363511 -0.285216 Rho 0.3194963E+03 3,-3 33 3 -3 -2.817067 2.126291 2.263730 Rho 0.3191527E+03 3,-3 34 3 -3 0.763234 -3.802508 -0.363265 Rho 0.3189517E+03 3,-3 35 3 -3 1.260099 3.234344 1.929279 Rho 0.3191200E+03 3,-3 36 3 -3 -1.602568 -5.156393 0.326719 Rho 0.3193793E+03 3,-3 37 3 -3 0.982608 3.221040 -0.351461 Rho 0.1240644E+06 3,-3 38 3 -3 -2.683050 2.566509 0.511533 Rho 0.1240651E+06 3,-3 39 3 -3 -3.288337 -0.773830 -0.297167 Rho 0.1240644E+06 3,-3 40 3 -3 0.872779 -1.982288 2.990729 Rho 0.1240647E+06 3,-3 41 3 -3 0.005381 0.008688 -0.069244 Rho 0.2439630E+04 3,-3 42 3 +1 1.678870 -0.371999 0.227211 Rho 0.1071099E-01 |GRAD(Rho)| 0.5512272E-14 GRAD(Rho)x -0.4803437E-14 GRAD(Rho)y 0.2443651E-14 GRAD(Rho)z 0.1157887E-14 Laplacian 0.4684338E-01 (-1/4)Del**2(Rho)) -0.1171085E-01 Diamond 0.1738774E-02 Metallicity 0.7656219E+00 Ellipticity -0.1430987E+01 Gb(Abramov) 0.9301577E-02 Vb(Abramov) -0.6892308E-02 Hb(Abramov) 0.2409269E-02 Ex_ueg -0.1743778E-02 Ec_ueg -0.4003956E-03 Delta_ex -0.2279384E-02 Delta_ec 0.6875117E-03 Delta_et -0.4948601E-02 Pxc 0.4355138E+01 Qxc -0.3315412E+01 3,+1 43 3 -1 -2.749040 2.320584 1.440374 Rho 0.1869268E+00 |GRAD(Rho)| 0.1298173E-12 GRAD(Rho)x 0.1505685E-13 GRAD(Rho)y 0.2887858E-13 GRAD(Rho)z -0.1256656E-12 Laplacian 0.6981642E+00 (-1/4)Del**2(Rho)) -0.1745411E+00 Diamond 0.1846705E+01 Metallicity 0.6031725E+01 Ellipticity 0.5628326E-01 Gb(Abramov) 0.2918246E+00 Vb(Abramov) -0.4091082E+00 Hb(Abramov) -0.1172836E+00 Ex_ueg -0.7893698E-01 Ec_ueg -0.1084795E-01 Delta_ex -0.7923445E-01 Delta_ec 0.1679005E-01 Delta_et -0.2295954E+00 Pxc 0.7276671E+01 Qxc -0.4719130E+01 3,-1 44 3 -1 -3.191351 3.328422 0.416052 Rho 0.2373646E+00 |GRAD(Rho)| 0.1634678E-13 GRAD(Rho)x 0.1602332E-13 GRAD(Rho)y 0.4474502E-15 GRAD(Rho)z -0.3204753E-14 Laplacian 0.8440544E+00 (-1/4)Del**2(Rho)) -0.2110136E+00 Diamond 0.2956957E+01 Metallicity 0.7429094E+01 Ellipticity 0.4437198E-02 Gb(Abramov) 0.4019490E+00 Vb(Abramov) -0.5928845E+00 Hb(Abramov) -0.1909354E+00 Ex_ueg -0.1085441E+00 Ec_ueg -0.1425712E-01 Delta_ex -0.1017459E+00 Delta_ec 0.1881475E-01 Delta_et -0.2609847E+00 Pxc 0.7613324E+01 Qxc -0.5407772E+01 3,-1 45 3 -1 -2.721346 -1.627950 -0.086214 Rho 0.1128802E+00 |GRAD(Rho)| 0.2035992E-15 GRAD(Rho)x -0.1230569E-16 GRAD(Rho)y -0.2032269E-15 GRAD(Rho)z 0.1982057E-18 Laplacian 0.4813239E+00 (-1/4)Del**2(Rho)) -0.1203310E+00 Diamond 0.7021720E+00 Metallicity 0.3774610E+01 Ellipticity 0.2503296E-01 Gb(Abramov) 0.1559211E+00 Vb(Abramov) -0.1915112E+00 Hb(Abramov) -0.3559010E-01 Ex_ueg -0.4029107E-01 Ec_ueg -0.6111687E-02 Delta_ex -0.4839683E-01 Delta_ec 0.1330642E-01 Delta_et -0.1695243E+00 Pxc 0.6592463E+01 Qxc -0.3637104E+01 3,-1 46 3 +1 -1.619476 -1.592901 1.554198 Rho 0.3891582E-02 |GRAD(Rho)| 0.4058342E-17 GRAD(Rho)x 0.1683054E-17 GRAD(Rho)y -0.1221845E-17 GRAD(Rho)z 0.3484905E-17 Laplacian 0.1571900E-01 (-1/4)Del**2(Rho)) -0.3929750E-02 Diamond 0.2113531E-03 Metallicity 0.4220838E+00 Ellipticity -0.1349694E+01 Gb(Abramov) 0.2896280E-02 Vb(Abramov) -0.1862811E-02 Hb(Abramov) 0.1033469E-02 Ex_ueg -0.4520849E-03 Ec_ueg -0.9952942E-04 Delta_ex -0.6799173E-03 Delta_ec 0.3781861E-03 Delta_et -0.1952754E-02 Pxc 0.4542224E+01 Qxc -0.1797838E+01 3,+1 47 3 +1 -0.510336 1.649084 0.218918 Rho 0.9961133E-02 |GRAD(Rho)| 0.7622753E-17 GRAD(Rho)x 0.3282253E-17 GRAD(Rho)y -0.6877908E-17 GRAD(Rho)z 0.1660185E-18 Laplacian 0.4239631E-01 (-1/4)Del**2(Rho)) -0.1059908E-01 Diamond 0.1485809E-02 Metallicity 0.7495483E+00 Ellipticity -0.1477703E+01 Gb(Abramov) 0.8390139E-02 Vb(Abramov) -0.6181199E-02 Hb(Abramov) 0.2208939E-02 Ex_ueg -0.1582936E-02 Ec_ueg -0.3662853E-03 Delta_ex -0.2047539E-02 Delta_ec 0.6623212E-03 Delta_et -0.4649598E-02 Pxc 0.4321593E+01 Qxc -0.3091459E+01 3,+1 48 3 +1 -1.537944 -0.332272 -1.156703 Rho 0.7748292E-02 |GRAD(Rho)| 0.7686591E-17 GRAD(Rho)x -0.7162511E-17 GRAD(Rho)y -0.1558541E-17 GRAD(Rho)z 0.2313670E-17 Laplacian 0.2959099E-01 (-1/4)Del**2(Rho)) -0.7397749E-02 Diamond 0.9142677E-03 Metallicity 0.7065294E+00 Ellipticity -0.1970593E+01 Gb(Abramov) 0.5802954E-02 Vb(Abramov) -0.4208159E-02 Hb(Abramov) 0.1594795E-02 Ex_ueg -0.1132382E-02 Ec_ueg -0.2670350E-03 Delta_ex -0.1434433E-02 Delta_ec 0.6264597E-03 Delta_et -0.3992378E-02 Pxc 0.4240576E+01 Qxc -0.2289745E+01 3,+1 49 3 +1 -0.284160 0.925369 1.651560 Rho 0.7957716E-02 |GRAD(Rho)| 0.6711767E-15 GRAD(Rho)x 0.5318012E-15 GRAD(Rho)y -0.1810618E-16 GRAD(Rho)z -0.4090695E-15 Laplacian 0.3315782E-01 (-1/4)Del**2(Rho)) -0.8289455E-02 Diamond 0.8131048E-03 Metallicity 0.6591859E+00 Ellipticity -0.1367496E+01 Gb(Abramov) 0.6437019E-02 Vb(Abramov) -0.4584582E-02 Hb(Abramov) 0.1852436E-02 Ex_ueg -0.1173374E-02 Ec_ueg -0.2763348E-03 Delta_ex -0.1492798E-02 Delta_ec 0.4797774E-03 Delta_et -0.3203333E-02 Pxc 0.4246202E+01 Qxc -0.3111438E+01 3,+1 50 3 -1 -1.465394 -0.354074 -1.593168 Rho 0.8254015E-02 |GRAD(Rho)| 0.3237161E-15 GRAD(Rho)x -0.1817902E-16 GRAD(Rho)y 0.2407945E-16 GRAD(Rho)z 0.3223070E-15 Laplacian 0.3200862E-01 (-1/4)Del**2(Rho)) -0.8002155E-02 Diamond 0.1794298E-02 Metallicity 0.7257520E+00 Ellipticity 0.6630104E+00 Gb(Abramov) 0.6302700E-02 Vb(Abramov) -0.4603245E-02 Hb(Abramov) 0.1699455E-02 Ex_ueg -0.1231985E-02 Ec_ueg -0.2895265E-03 Delta_ex -0.1915658E-02 Delta_ec 0.1286831E-02 Delta_et -0.8015043E-02 Pxc 0.4255172E+01 Qxc -0.1488664E+01 3,-1 51 3 -1 -2.018914 1.413993 0.536908 Rho 0.2955200E-01 |GRAD(Rho)| 0.3482556E-16 GRAD(Rho)x 0.3378915E-16 GRAD(Rho)y -0.8312411E-17 GRAD(Rho)z -0.1420208E-17 Laplacian 0.1163522E+00 (-1/4)Del**2(Rho)) -0.2908804E-01 Diamond 0.2833502E-01 Metallicity 0.1672952E+01 Ellipticity 0.1174878E+00 Gb(Abramov) 0.2750251E-01 Vb(Abramov) -0.2591698E-01 Hb(Abramov) 0.1585530E-02 Ex_ueg -0.6747884E-02 Ec_ueg -0.1320522E-02 Delta_ex -0.8366089E-02 Delta_ec 0.3397680E-02 Delta_et -0.3108063E-01 Pxc 0.5110012E+01 Qxc -0.2462295E+01 3,-1 52 3 -1 -1.280031 0.873603 3.065552 Rho 0.1147559E+00 |GRAD(Rho)| 0.2821176E-15 GRAD(Rho)x -0.2393376E-15 GRAD(Rho)y -0.1477903E-15 GRAD(Rho)z 0.2158409E-16 Laplacian 0.4854181E+00 (-1/4)Del**2(Rho)) -0.1213545E+00 Diamond 0.7207984E+00 Metallicity 0.3847002E+01 Ellipticity 0.2981494E-01 Gb(Abramov) 0.1587115E+00 Vb(Abramov) -0.1960686E+00 Hb(Abramov) -0.3735702E-01 Ex_ueg -0.4118622E-01 Ec_ueg -0.6227274E-02 Delta_ex -0.4897677E-01 Delta_ec 0.1333037E-01 Delta_et -0.1702892E+00 Pxc 0.6613844E+01 Qxc -0.3674073E+01 3,-1 53 3 +1 -2.100313 1.194788 1.400932 Rho 0.1922700E-01 |GRAD(Rho)| 0.2768564E-16 GRAD(Rho)x 0.2048215E-16 GRAD(Rho)y -0.1862728E-16 GRAD(Rho)z -0.2619358E-19 Laplacian 0.6894780E-01 (-1/4)Del**2(Rho)) -0.1723695E-01 Diamond 0.5970170E-02 Metallicity 0.1379151E+01 Ellipticity -0.2843033E+01 Gb(Abramov) 0.1545336E-01 Vb(Abramov) -0.1366977E-01 Hb(Abramov) 0.1783589E-02 Ex_ueg -0.3804233E-02 Ec_ueg -0.8026935E-03 Delta_ex -0.3951728E-02 Delta_ec 0.1083351E-02 Delta_et -0.8991265E-02 Pxc 0.4739334E+01 Qxc -0.3647688E+01 3,+1 54 3 -1 -0.034430 3.149987 -0.132563 Rho 0.1159760E+00 |GRAD(Rho)| 0.8875139E-16 GRAD(Rho)x 0.6965999E-16 GRAD(Rho)y 0.3058212E-16 GRAD(Rho)z 0.4570590E-16 Laplacian 0.4904405E+00 (-1/4)Del**2(Rho)) -0.1226101E+00 Diamond 0.7369879E+00 Metallicity 0.3875315E+01 Ellipticity 0.2681834E-01 Gb(Abramov) 0.1609322E+00 Vb(Abramov) -0.1992543E+00 Hb(Abramov) -0.3832210E-01 Ex_ueg -0.4177110E-01 Ec_ueg -0.6302594E-02 Delta_ex -0.4959904E-01 Delta_ec 0.1342081E-01 Delta_et -0.1717529E+00 Pxc 0.6627604E+01 Qxc -0.3695683E+01 3,-1 55 3 -1 1.091126 -1.081320 -1.537885 Rho 0.7709489E-02 |GRAD(Rho)| 0.6045471E-17 GRAD(Rho)x -0.4597695E-17 GRAD(Rho)y -0.3083200E-18 GRAD(Rho)z 0.3913292E-17 Laplacian 0.2886485E-01 (-1/4)Del**2(Rho)) -0.7216213E-02 Diamond 0.1328659E-02 Metallicity 0.7182680E+00 Ellipticity 0.1905487E+01 Gb(Abramov) 0.5674671E-02 Vb(Abramov) -0.4133129E-02 Hb(Abramov) 0.1541542E-02 Ex_ueg -0.1124827E-02 Ec_ueg -0.2653141E-03 Delta_ex -0.1628476E-02 Delta_ec 0.1023264E-02 Delta_et -0.6282430E-02 Pxc 0.4239607E+01 Qxc -0.1591452E+01 3,-1 56 3 +1 1.093761 -1.118319 -1.314912 Rho 0.7648515E-02 |GRAD(Rho)| 0.9031199E-17 GRAD(Rho)x -0.4438453E-17 GRAD(Rho)y 0.7501324E-17 GRAD(Rho)z -0.2364916E-17 Laplacian 0.2832519E-01 (-1/4)Del**2(Rho)) -0.7081297E-02 Diamond 0.9854774E-03 Metallicity 0.7223299E+00 Ellipticity -0.3203716E+01 Gb(Abramov) 0.5573370E-02 Vb(Abramov) -0.4065443E-02 Hb(Abramov) 0.1507927E-02 Ex_ueg -0.1112981E-02 Ec_ueg -0.2626113E-03 Delta_ex -0.1435125E-02 Delta_ec 0.7177477E-03 Delta_et -0.4491585E-02 Pxc 0.4238133E+01 Qxc -0.1999484E+01 3,+1 57 3 -1 0.653422 -1.683550 1.727203 Rho 0.3143796E-01 |GRAD(Rho)| 0.1353180E-13 GRAD(Rho)x 0.3232104E-14 GRAD(Rho)y -0.3037497E-14 GRAD(Rho)z 0.1278423E-13 Laplacian 0.1244004E+00 (-1/4)Del**2(Rho)) -0.3110009E-01 Diamond 0.3293470E-01 Metallicity 0.1734664E+01 Ellipticity 0.2158293E+00 Gb(Abramov) 0.2972476E-01 Vb(Abramov) -0.2834944E-01 Hb(Abramov) 0.1375328E-02 Ex_ueg -0.7328091E-02 Ec_ueg -0.1418015E-02 Delta_ex -0.9079088E-02 Delta_ec 0.3628768E-02 Delta_et -0.3376734E-01 Pxc 0.5167853E+01 Qxc -0.2501975E+01 3,-1 58 3 -1 1.195164 -1.063279 3.092863 Rho 0.1662899E+00 |GRAD(Rho)| 0.6048136E-13 GRAD(Rho)x 0.5872544E-13 GRAD(Rho)y 0.1430513E-13 GRAD(Rho)z -0.2163393E-14 Laplacian 0.6871603E+00 (-1/4)Del**2(Rho)) -0.1717901E+00 Diamond 0.1554712E+01 Metallicity 0.5042722E+01 Ellipticity 0.2853806E-01 Gb(Abramov) 0.2589083E+00 Vb(Abramov) -0.3460266E+00 Hb(Abramov) -0.8711825E-01 Ex_ueg -0.6753668E-01 Ec_ueg -0.9494333E-02 Delta_ex -0.7551614E-01 Delta_ec 0.1665589E-01 Delta_et -0.2238284E+00 Pxc 0.7113367E+01 Qxc -0.4533898E+01 3,-1 59 3 +1 0.959168 -0.248509 1.648749 Rho 0.7446240E-02 |GRAD(Rho)| 0.7551905E-14 GRAD(Rho)x -0.2382697E-14 GRAD(Rho)y -0.2545327E-14 GRAD(Rho)z -0.6698906E-14 Laplacian 0.3064211E-01 (-1/4)Del**2(Rho)) -0.7660527E-02 Diamond 0.7033448E-03 Metallicity 0.6385422E+00 Ellipticity -0.1379821E+01 Gb(Abramov) 0.5922279E-02 Vb(Abramov) -0.4184032E-02 Hb(Abramov) 0.1738247E-02 Ex_ueg -0.1073910E-02 Ec_ueg -0.2536572E-03 Delta_ex -0.1366080E-02 Delta_ec 0.4598069E-03 Delta_et -0.3003768E-02 Pxc 0.4233704E+01 Qxc -0.2970986E+01 3,+1 60 3 +3 0.027366 -0.032690 1.955245 Rho 0.4215096E-02 |GRAD(Rho)| 0.2734627E-12 GRAD(Rho)x 0.1394689E-12 GRAD(Rho)y 0.1647303E-12 GRAD(Rho)z -0.1679113E-12 Laplacian 0.1721131E-01 (-1/4)Del**2(Rho)) -0.4302827E-02 Diamond 0.1051506E-03 Metallicity 0.4403639E+00 Ellipticity -0.1261111E+00 Gb(Abramov) 0.3184353E-02 Vb(Abramov) -0.2065879E-02 Hb(Abramov) 0.1118474E-02 Ex_ueg -0.5028769E-03 Ec_ueg -0.1132931E-03 Delta_ex -0.5789100E-03 Delta_ec 0.9661467E-04 Delta_et -0.6812308E-03 Pxc 0.4438723E+01 Qxc -0.5991947E+01 3,+3 61 3 +1 -0.000118 -0.011028 3.140903 Rho 0.1141238E-01 |GRAD(Rho)| 0.9762123E-14 GRAD(Rho)x -0.9756823E-14 GRAD(Rho)y -0.2993167E-15 GRAD(Rho)z 0.1177081E-15 Laplacian 0.5523794E-01 (-1/4)Del**2(Rho)) -0.1380948E-01 Diamond 0.2049580E-02 Metallicity 0.7216655E+00 Ellipticity -0.1253613E+01 Gb(Abramov) 0.1086729E-01 Vb(Abramov) -0.7925104E-02 Hb(Abramov) 0.2942190E-02 Ex_ueg -0.1897667E-02 Ec_ueg -0.4325107E-03 Delta_ex -0.2674409E-02 Delta_ec 0.7078344E-03 Delta_et -0.5249862E-02 Pxc 0.4387560E+01 Qxc -0.3778297E+01 3,+1 62 3 +1 1.871680 1.877277 0.089879 Rho 0.2702466E-01 |GRAD(Rho)| 0.1092855E-15 GRAD(Rho)x 0.3442901E-16 GRAD(Rho)y -0.1030972E-15 GRAD(Rho)z -0.1135479E-16 Laplacian 0.1070572E+00 (-1/4)Del**2(Rho)) -0.2676430E-01 Diamond 0.1638369E-01 Metallicity 0.1566502E+01 Ellipticity -0.5691057E+01 Gb(Abramov) 0.2483059E-01 Vb(Abramov) -0.2289688E-01 Hb(Abramov) 0.1933712E-02 Ex_ueg -0.5989612E-02 Ec_ueg -0.1191183E-02 Delta_ex -0.6876678E-02 Delta_ec 0.1955945E-02 Delta_et -0.1757106E-01 Pxc 0.5028288E+01 Qxc -0.3515783E+01 3,+1 63 3 -1 1.989222 2.839817 -0.349242 Rho 0.1003577E+00 |GRAD(Rho)| 0.8506909E-16 GRAD(Rho)x 0.4323256E-16 GRAD(Rho)y 0.7317518E-16 GRAD(Rho)z 0.3617982E-17 Laplacian 0.3896479E+00 (-1/4)Del**2(Rho)) -0.9741197E-01 Diamond 0.4921900E+00 Metallicity 0.3832882E+01 Ellipticity 0.2131043E-01 Gb(Abramov) 0.1271694E+00 Vb(Abramov) -0.1569269E+00 Hb(Abramov) -0.2975744E-01 Ex_ueg -0.3444446E-01 Ec_ueg -0.5346726E-02 Delta_ex -0.3809718E-01 Delta_ec 0.1102343E-01 Delta_et -0.1372353E+00 Pxc 0.6442159E+01 Qxc -0.3456018E+01 3,-1 64 3 +1 2.015855 1.258808 1.507532 Rho 0.2115966E-01 |GRAD(Rho)| 0.6839915E-16 GRAD(Rho)x -0.1914787E-16 GRAD(Rho)y 0.2565953E-16 GRAD(Rho)z 0.6044329E-16 Laplacian 0.7480449E-01 (-1/4)Del**2(Rho)) -0.1870112E-01 Diamond 0.6693329E-02 Metallicity 0.1491191E+01 Ellipticity -0.2417483E+01 Gb(Abramov) 0.1711524E-01 Vb(Abramov) -0.1552935E-01 Hb(Abramov) 0.1585884E-02 Ex_ueg -0.4322449E-02 Ec_ueg -0.8973738E-03 Delta_ex -0.4303720E-02 Delta_ec 0.1006703E-02 Delta_et -0.8615993E-02 Pxc 0.4816777E+01 Qxc -0.4275065E+01 3,+1 65 3 -1 3.185371 1.833772 0.037297 Rho 0.1830394E+00 |GRAD(Rho)| 0.1086945E-13 GRAD(Rho)x 0.8484302E-14 GRAD(Rho)y -0.5375203E-14 GRAD(Rho)z 0.4155557E-14 Laplacian 0.7016016E+00 (-1/4)Del**2(Rho)) -0.1754004E+00 Diamond 0.1816927E+01 Metallicity 0.5795582E+01 Ellipticity 0.5525734E-01 Gb(Abramov) 0.2863582E+00 Vb(Abramov) -0.3973159E+00 Hb(Abramov) -0.1109578E+00 Ex_ueg -0.7675581E-01 Ec_ueg -0.1059110E-01 Delta_ex -0.7925975E-01 Delta_ec 0.1706783E-01 Delta_et -0.2332079E+00 Pxc 0.7247200E+01 Qxc -0.4643810E+01 3,-1 66 3 -1 3.312987 0.089700 0.272894 Rho 0.1677275E+00 |GRAD(Rho)| 0.8497508E-15 GRAD(Rho)x -0.7454703E-15 GRAD(Rho)y -0.4074974E-15 GRAD(Rho)z -0.1721171E-16 Laplacian 0.7176939E+00 (-1/4)Del**2(Rho)) -0.1794235E+00 Diamond 0.1646486E+01 Metallicity 0.4897952E+01 Ellipticity 0.2489516E-01 Gb(Abramov) 0.2660836E+00 Vb(Abramov) -0.3527437E+00 Hb(Abramov) -0.8666011E-01 Ex_ueg -0.6831628E-01 Ec_ueg -0.9587828E-02 Delta_ex -0.7909166E-01 Delta_ec 0.1744637E-01 Delta_et -0.2349276E+00 Pxc 0.7125314E+01 Qxc -0.4533416E+01 3,-1 67 3 -1 -1.587054 -2.960593 0.290761 Rho 0.1697946E+00 |GRAD(Rho)| 0.8190964E-15 GRAD(Rho)x -0.7735783E-15 GRAD(Rho)y 0.2259477E-15 GRAD(Rho)z -0.1464351E-15 Laplacian 0.7203034E+00 (-1/4)Del**2(Rho)) -0.1800758E+00 Diamond 0.1674557E+01 Metallicity 0.4980859E+01 Ellipticity 0.2594505E-01 Gb(Abramov) 0.2695393E+00 Vb(Abramov) -0.3590028E+00 Hb(Abramov) -0.8946345E-01 Ex_ueg -0.6944116E-01 Ec_ueg -0.9722474E-02 Delta_ex -0.7960268E-01 Delta_ec 0.1741801E-01 Delta_et -0.2347710E+00 Pxc 0.7142334E+01 Qxc -0.4570138E+01 3,-1 68 3 +3 -1.444364 -1.506013 1.453720 Rho 0.3869281E-02 |GRAD(Rho)| 0.1301364E-14 GRAD(Rho)x 0.8912404E-15 GRAD(Rho)y 0.5935465E-15 GRAD(Rho)z -0.7395555E-15 Laplacian 0.1570380E-01 (-1/4)Del**2(Rho)) -0.3925949E-02 Diamond 0.1580274E-03 Metallicity 0.4184649E+00 Ellipticity -0.6868435E+00 Gb(Abramov) 0.2891111E-02 Vb(Abramov) -0.1856274E-02 Hb(Abramov) 0.1034838E-02 Ex_ueg -0.4486340E-03 Ec_ueg -0.9858268E-04 Delta_ex -0.6111626E-03 Delta_ec 0.2576553E-03 Delta_et -0.1393039E-02 Pxc 0.4550840E+01 Qxc -0.2372017E+01 3,+3 69 3 -1 -1.263755 -4.445531 0.413666 Rho 0.2495332E+00 |GRAD(Rho)| 0.1483863E-10 GRAD(Rho)x -0.6349370E-11 GRAD(Rho)y -0.1331192E-10 GRAD(Rho)z -0.1631869E-11 Laplacian 0.9042732E+00 (-1/4)Del**2(Rho)) -0.2260683E+00 Diamond 0.3340043E+01 Metallicity 0.7536923E+01 Ellipticity 0.4809021E-02 Gb(Abramov) 0.4346888E+00 Vb(Abramov) -0.6433092E+00 Hb(Abramov) -0.2086205E+00 Ex_ueg -0.1160262E+00 Ec_ueg -0.1510060E-01 Delta_ex -0.1103154E+00 Delta_ec 0.1963942E-01 Delta_et -0.2718565E+00 Pxc 0.7683549E+01 Qxc -0.5617040E+01 3,-1 70 3 -1 0.187371 -2.775049 2.587706 Rho 0.7820574E-01 |GRAD(Rho)| 0.2490445E-12 GRAD(Rho)x -0.2398118E-12 GRAD(Rho)y -0.4016035E-13 GRAD(Rho)z 0.5385753E-13 Laplacian 0.3112409E+00 (-1/4)Del**2(Rho)) -0.7781021E-01 Diamond 0.2861003E+00 Metallicity 0.3166510E+01 Ellipticity 0.2309412E-01 Gb(Abramov) 0.9293795E-01 Vb(Abramov) -0.1080657E+00 Hb(Abramov) -0.1512774E-01 Ex_ueg -0.2470036E-01 Ec_ueg -0.4025001E-02 Delta_ex -0.2863642E-01 Delta_ec 0.9082962E-02 Delta_et -0.1070328E+00 Pxc 0.6136733E+01 Qxc -0.3152762E+01 3,-1 71 3 +1 0.326846 -2.643654 0.194320 Rho 0.2769258E-01 |GRAD(Rho)| 0.7600224E-16 GRAD(Rho)x -0.2616988E-16 GRAD(Rho)y -0.7067762E-16 GRAD(Rho)z -0.9805704E-17 Laplacian 0.1064297E+00 (-1/4)Del**2(Rho)) -0.2660743E-01 Diamond 0.1495094E-01 Metallicity 0.1641179E+01 Ellipticity -0.3334298E+01 Gb(Abramov) 0.2501622E-01 Vb(Abramov) -0.2342500E-01 Hb(Abramov) 0.1591218E-02 Ex_ueg -0.6187801E-02 Ec_ueg -0.1225214E-02 Delta_ex -0.6701472E-02 Delta_ec 0.1624222E-02 Delta_et -0.1472569E-01 Pxc 0.5050383E+01 Qxc -0.4125959E+01 3,+1 72 3 +1 0.135975 -2.356586 1.536155 Rho 0.1791125E-01 |GRAD(Rho)| 0.1770896E-16 GRAD(Rho)x 0.2007783E-17 GRAD(Rho)y -0.5250630E-17 GRAD(Rho)z 0.1679306E-16 Laplacian 0.6226686E-01 (-1/4)Del**2(Rho)) -0.1556671E-01 Diamond 0.4190940E-02 Metallicity 0.1356957E+01 Ellipticity -0.2012659E+01 Gb(Abramov) 0.1389837E-01 Vb(Abramov) -0.1223002E-01 Hb(Abramov) 0.1668346E-02 Ex_ueg -0.3461143E-02 Ec_ueg -0.7388972E-03 Delta_ex -0.3383840E-02 Delta_ec 0.7666149E-03 Delta_et -0.6349624E-02 Pxc 0.4684201E+01 Qxc -0.4414003E+01 3,+1 73 3 -1 -0.202521 -2.467530 0.505089 Rho 0.3402491E-01 |GRAD(Rho)| 0.1049106E-16 GRAD(Rho)x 0.1029929E-16 GRAD(Rho)y 0.1970093E-17 GRAD(Rho)z -0.3253963E-18 Laplacian 0.1268872E+00 (-1/4)Del**2(Rho)) -0.3172181E-01 Diamond 0.3593728E-01 Metallicity 0.1940246E+01 Ellipticity 0.1236523E+00 Gb(Abramov) 0.3140589E-01 Vb(Abramov) -0.3108997E-01 Hb(Abramov) 0.3159169E-03 Ex_ueg -0.8142935E-02 Ec_ueg -0.1553024E-02 Delta_ex -0.9335964E-02 Delta_ec 0.3510664E-02 Delta_et -0.3338225E-01 Pxc 0.5243275E+01 Qxc -0.2659315E+01 3,-1 74 3 -1 1.542774 2.070370 3.810335 Rho 0.2466394E+00 |GRAD(Rho)| 0.1138426E-14 GRAD(Rho)x 0.3433668E-15 GRAD(Rho)y 0.3093229E-15 GRAD(Rho)z 0.1040400E-14 Laplacian 0.8943356E+00 (-1/4)Del**2(Rho)) -0.2235839E+00 Diamond 0.3258746E+01 Metallicity 0.7473945E+01 Ellipticity 0.1025624E-01 Gb(Abramov) 0.4275649E+00 Vb(Abramov) -0.6315459E+00 Hb(Abramov) -0.2039810E+00 Ex_ueg -0.1142356E+00 Ec_ueg -0.1489928E-01 Delta_ex -0.1087772E+00 Delta_ec 0.1950573E-01 Delta_et -0.2699976E+00 Pxc 0.7667191E+01 Qxc -0.5576681E+01 3,-1 75 3 -1 1.274060 2.538508 2.395440 Rho 0.2024629E+00 |GRAD(Rho)| 0.1299329E-14 GRAD(Rho)x -0.9833544E-16 GRAD(Rho)y -0.8496350E-15 GRAD(Rho)z 0.9781130E-15 Laplacian 0.7605111E+00 (-1/4)Del**2(Rho)) -0.1901278E+00 Diamond 0.2203866E+01 Metallicity 0.6325331E+01 Ellipticity 0.5148439E-01 Gb(Abramov) 0.3271887E+00 Vb(Abramov) -0.4642496E+00 Hb(Abramov) -0.1370609E+00 Ex_ueg -0.8780358E-01 Ec_ueg -0.1188300E-01 Delta_ex -0.8800990E-01 Delta_ec 0.1777682E-01 Delta_et -0.2444145E+00 Pxc 0.7389008E+01 Qxc -0.4950824E+01 3,-1 76 3 -1 1.125159 3.205384 0.834617 Rho 0.5744252E-01 |GRAD(Rho)| 0.6527754E-14 GRAD(Rho)x -0.5232928E-14 GRAD(Rho)y -0.4142390E-15 GRAD(Rho)z -0.3880262E-14 Laplacian 0.2276149E+00 (-1/4)Del**2(Rho)) -0.5690373E-01 Diamond 0.1417238E+00 Metallicity 0.2589017E+01 Ellipticity 0.1275487E-01 Gb(Abramov) 0.6248994E-01 Vb(Abramov) -0.6807615E-01 Hb(Abramov) -0.5586207E-02 Ex_ueg -0.1636928E-01 Ec_ueg -0.2830219E-02 Delta_ex -0.1949056E-01 Delta_ec 0.6927381E-02 Delta_et -0.7577475E-01 Pxc 0.5783750E+01 Qxc -0.2813554E+01 3,-1 77 3 -1 2.227680 1.031960 0.538234 Rho 0.3769668E-01 |GRAD(Rho)| 0.1166744E-16 GRAD(Rho)x 0.1136041E-16 GRAD(Rho)y 0.3787954E-18 GRAD(Rho)z 0.2631910E-17 Laplacian 0.1421933E+00 (-1/4)Del**2(Rho)) -0.3554833E-01 Diamond 0.4686594E-01 Metallicity 0.2053867E+01 Ellipticity 0.6834905E-01 Gb(Abramov) 0.3586748E-01 Vb(Abramov) -0.3618663E-01 Hb(Abramov) -0.3191495E-03 Ex_ueg -0.9335176E-02 Ec_ueg -0.1747031E-02 Delta_ex -0.1076872E-01 Delta_ec 0.3994921E-02 Delta_et -0.3905146E-01 Pxc 0.5343451E+01 Qxc -0.2695602E+01 3,-1 78 3 -1 2.300902 1.548787 2.578158 Rho 0.9420847E-01 |GRAD(Rho)| 0.4956163E-15 GRAD(Rho)x -0.4484938E-15 GRAD(Rho)y 0.7794567E-16 GRAD(Rho)z 0.1959933E-15 Laplacian 0.3781377E+00 (-1/4)Del**2(Rho)) -0.9453442E-01 Diamond 0.4407507E+00 Metallicity 0.3554511E+01 Ellipticity 0.2208477E-01 Gb(Abramov) 0.1190269E+00 Vb(Abramov) -0.1435193E+00 Hb(Abramov) -0.2449246E-01 Ex_ueg -0.3165957E-01 Ec_ueg -0.4975578E-02 Delta_ex -0.3640211E-01 Delta_ec 0.1078619E-01 Delta_et -0.1324940E+00 Pxc 0.6362993E+01 Qxc -0.3374883E+01 3,-1 79 3 -1 4.450616 1.093498 0.420177 Rho 0.2499918E+00 |GRAD(Rho)| 0.2366251E-13 GRAD(Rho)x -0.1339120E-13 GRAD(Rho)y -0.1911488E-13 GRAD(Rho)z -0.3900187E-14 Laplacian 0.9108232E+00 (-1/4)Del**2(Rho)) -0.2277058E+00 Diamond 0.3365365E+01 Metallicity 0.7505655E+01 Ellipticity 0.4740250E-02 Gb(Abramov) 0.4366507E+00 Vb(Abramov) -0.6455956E+00 Hb(Abramov) -0.2089449E+00 Ex_ueg -0.1163106E+00 Ec_ueg -0.1513255E-01 Delta_ex -0.1111362E+00 Delta_ec 0.1971381E-01 Delta_et -0.2726309E+00 Pxc 0.7686122E+01 Qxc -0.5637477E+01 3,-1 80 3 +1 -0.614460 -0.773080 1.637397 Rho 0.7698356E-02 |GRAD(Rho)| 0.2325291E-13 GRAD(Rho)x -0.1605928E-13 GRAD(Rho)y 0.1227070E-13 GRAD(Rho)z 0.1149899E-13 Laplacian 0.3184863E-01 (-1/4)Del**2(Rho)) -0.7962157E-02 Diamond 0.7627592E-03 Metallicity 0.6494102E+00 Ellipticity -0.1383453E+01 Gb(Abramov) 0.6169889E-02 Vb(Abramov) -0.4377621E-02 Hb(Abramov) 0.1792268E-02 Ex_ueg -0.1122662E-02 Ec_ueg -0.2648205E-03 Delta_ex -0.1430495E-02 Delta_ec 0.4759276E-03 Delta_et -0.3138016E-02 Pxc 0.4239333E+01 Qxc -0.3005700E+01 3,+1 81 3 +1 -2.426251 1.048656 0.233312 Rho 0.2439954E-01 |GRAD(Rho)| 0.2228460E-16 GRAD(Rho)x -0.2913800E-17 GRAD(Rho)y -0.3685766E-17 GRAD(Rho)z 0.2178367E-16 Laplacian 0.9476314E-01 (-1/4)Del**2(Rho)) -0.2369078E-01 Diamond 0.1179233E-01 Metallicity 0.1492599E+01 Ellipticity -0.3400508E+01 Gb(Abramov) 0.2168733E-01 Vb(Abramov) -0.1968388E-01 Hb(Abramov) 0.2003453E-02 Ex_ueg -0.5226697E-02 Ec_ueg -0.1058530E-02 Delta_ex -0.5833902E-02 Delta_ec 0.1569252E-02 Delta_et -0.1377946E-01 Pxc 0.4937695E+01 Qxc -0.3717632E+01 3,+1 82 3 +1 -1.171510 -1.294627 0.247275 Rho 0.9769315E-02 |GRAD(Rho)| 0.5391207E-17 GRAD(Rho)x -0.2027797E-17 GRAD(Rho)y 0.4968695E-17 GRAD(Rho)z -0.5149960E-18 Laplacian 0.4209356E-01 (-1/4)Del**2(Rho)) -0.1052339E-01 Diamond 0.1404937E-02 Metallicity 0.7308659E+00 Ellipticity -0.1432696E+01 Gb(Abramov) 0.8297458E-02 Vb(Abramov) -0.6071526E-02 Hb(Abramov) 0.2225932E-02 Ex_ueg -0.1542424E-02 Ec_ueg -0.3575976E-03 Delta_ex -0.2010956E-02 Delta_ec 0.6360989E-03 Delta_et -0.4457903E-02 Pxc 0.4313297E+01 Qxc -0.3161389E+01 3,+1 83 3 +1 1.132158 -1.966198 1.439999 Rho 0.2676727E-01 |GRAD(Rho)| 0.2534629E-16 GRAD(Rho)x -0.8824821E-17 GRAD(Rho)y -0.2358857E-16 GRAD(Rho)z 0.2852428E-17 Laplacian 0.1067853E+00 (-1/4)Del**2(Rho)) -0.2669631E-01 Diamond 0.1621498E-01 Metallicity 0.1545641E+01 Ellipticity -0.6255176E+01 Gb(Abramov) 0.2467470E-01 Vb(Abramov) -0.2265308E-01 Hb(Abramov) 0.2021617E-02 Ex_ueg -0.5913672E-02 Ec_ueg -0.1178099E-02 Delta_ex -0.6850401E-02 Delta_ec 0.1966304E-02 Delta_et -0.1761965E-01 Pxc 0.5019674E+01 Qxc -0.3483898E+01 3,+1 84 3 -1 -1.511674 -0.511744 3.064049 Rho 0.1780751E+00 |GRAD(Rho)| 0.1672436E-15 GRAD(Rho)x 0.1370160E-15 GRAD(Rho)y 0.9031404E-16 GRAD(Rho)z -0.3225501E-16 Laplacian 0.7345448E+00 (-1/4)Del**2(Rho)) -0.1836362E+00 Diamond 0.1822566E+01 Metallicity 0.5287701E+01 Ellipticity 0.2695922E-01 Gb(Abramov) 0.2842597E+00 Vb(Abramov) -0.3848832E+00 Hb(Abramov) -0.1006235E+00 Ex_ueg -0.7399277E-01 Ec_ueg -0.1026434E-01 Delta_ex -0.8226810E-01 Delta_ec 0.1774565E-01 Delta_et -0.2410180E+00 Pxc 0.7208721E+01 Qxc -0.4635959E+01 3,-1 85 3 -1 -1.739916 0.279255 1.740230 Rho 0.4024585E-01 |GRAD(Rho)| 0.2765392E-16 GRAD(Rho)x -0.9481475E-17 GRAD(Rho)y 0.1555629E-18 GRAD(Rho)z 0.2597723E-16 Laplacian 0.1551993E+00 (-1/4)Del**2(Rho)) -0.3879983E-01 Diamond 0.5677695E-01 Metallicity 0.2098579E+01 Ellipticity 0.9904917E-01 Gb(Abramov) 0.3943730E-01 Vb(Abramov) -0.4007478E-01 Hb(Abramov) -0.6374723E-03 Ex_ueg -0.1018622E-01 Ec_ueg -0.1883257E-02 Delta_ex -0.1199735E-01 Delta_ec 0.4446793E-02 Delta_et -0.4424453E-01 Pxc 0.5408833E+01 Qxc -0.2697978E+01 3,-1 86 3 -1 -0.562982 0.132941 0.204078 Rho 0.1865637E+00 |GRAD(Rho)| 0.1974536E-15 GRAD(Rho)x 0.1695073E-15 GRAD(Rho)y 0.1320300E-16 GRAD(Rho)z -0.1004037E-15 Laplacian 0.5705814E+00 (-1/4)Del**2(Rho)) -0.1426453E+00 Diamond 0.1672326E+01 Metallicity 0.7356547E+01 Ellipticity 0.1588912E-01 Gb(Abramov) 0.2699931E+00 Vb(Abramov) -0.3973409E+00 Hb(Abramov) -0.1273478E+00 Ex_ueg -0.7873258E-01 Ec_ueg -0.1082392E-01 Delta_ex -0.6596410E-01 Delta_ec 0.1594427E-01 Delta_et -0.2249103E+00 Pxc 0.7273942E+01 Qxc -0.4137166E+01 3,-1 87 3 +1 0.481571 1.571494 -1.147998 Rho 0.7952563E-02 |GRAD(Rho)| 0.3820994E-15 GRAD(Rho)x 0.1312308E-15 GRAD(Rho)y 0.8736933E-16 GRAD(Rho)z 0.3480590E-15 Laplacian 0.2939057E-01 (-1/4)Del**2(Rho)) -0.7347643E-02 Diamond 0.8912455E-03 Metallicity 0.7428771E+00 Ellipticity -0.1932077E+01 Gb(Abramov) 0.5808162E-02 Vb(Abramov) -0.4268680E-02 Hb(Abramov) 0.1539482E-02 Ex_ueg -0.1172361E-02 Ec_ueg -0.2761057E-03 Delta_ex -0.1408581E-02 Delta_ec 0.5781042E-03 Delta_et -0.3735667E-02 Pxc 0.4246056E+01 Qxc -0.2436553E+01 3,+1 88 3 -1 0.179910 -0.563992 0.175319 Rho 0.1817451E+00 |GRAD(Rho)| 0.1069131E-15 GRAD(Rho)x -0.5498060E-16 GRAD(Rho)y -0.8954829E-16 GRAD(Rho)z -0.1971427E-16 Laplacian 0.5307301E+00 (-1/4)Del**2(Rho)) -0.1326825E+00 Diamond 0.1509165E+01 Metallicity 0.7571420E+01 Ellipticity 0.1945347E-01 Gb(Abramov) 0.2558875E+00 Vb(Abramov) -0.3790926E+00 Hb(Abramov) -0.1232050E+00 Ex_ueg -0.7603299E-01 Ec_ueg -0.1050577E-01 Delta_ex -0.6097850E-01 Delta_ec 0.1495102E-01 Delta_et -0.2101743E+00 Pxc 0.7237260E+01 Qxc -0.4078552E+01 3,-1 89 3 -1 1.461161 -3.151262 -0.340876 Rho 0.1165742E+00 |GRAD(Rho)| 0.1333362E-15 GRAD(Rho)x -0.2949030E-16 GRAD(Rho)y -0.1299687E-15 GRAD(Rho)z 0.4123039E-17 Laplacian 0.4584835E+00 (-1/4)Del**2(Rho)) -0.1146209E+00 Diamond 0.7008484E+00 Metallicity 0.4181129E+01 Ellipticity 0.2360671E-01 Gb(Abramov) 0.1562880E+00 Vb(Abramov) -0.1979552E+00 Hb(Abramov) -0.4166715E-01 Ex_ueg -0.4205862E-01 Ec_ueg -0.6339563E-02 Delta_ex -0.4652971E-01 Delta_ec 0.1272078E-01 Delta_et -0.1632396E+00 Pxc 0.6634309E+01 Qxc -0.3657772E+01 3,-1 90 3 -1 0.414276 0.430498 0.203666 Rho 0.1807300E+00 |GRAD(Rho)| 0.3019853E-11 GRAD(Rho)x -0.1916784E-11 GRAD(Rho)y -0.1933982E-11 GRAD(Rho)z -0.1305819E-11 Laplacian 0.5185318E+00 (-1/4)Del**2(Rho)) -0.1296329E+00 Diamond 0.1465308E+01 Metallicity 0.7677529E+01 Ellipticity 0.1237929E-01 Gb(Abramov) 0.2522988E+00 Vb(Abramov) -0.3749646E+00 Hb(Abramov) -0.1226658E+00 Ex_ueg -0.7546728E-01 Ec_ueg -0.1043891E-01 Delta_ex -0.5950104E-01 Delta_ec 0.1463737E-01 Delta_et -0.2056226E+00 Pxc 0.7229419E+01 Qxc -0.4065009E+01 3,-1 91 3 -1 1.010843 -2.367051 3.817748 Rho 0.2360008E+00 |GRAD(Rho)| 0.1997081E-15 GRAD(Rho)x 0.6322254E-16 GRAD(Rho)y 0.4510281E-16 GRAD(Rho)z -0.1839891E-15 Laplacian 0.8337035E+00 (-1/4)Del**2(Rho)) -0.2084259E+00 Diamond 0.2907886E+01 Metallicity 0.7449447E+01 Ellipticity 0.7525078E-02 Gb(Abramov) 0.3977268E+00 Vb(Abramov) -0.5870278E+00 Hb(Abramov) -0.1893010E+00 Ex_ueg -0.1077134E+00 Ec_ueg -0.1416310E-01 Delta_ex -0.1003875E+00 Delta_ec 0.1868715E-01 Delta_et -0.2594626E+00 Pxc 0.7605214E+01 Qxc -0.5372007E+01 3,-1 92 3 +1 1.413530 -2.086619 1.025679 Rho 0.2652660E-01 |GRAD(Rho)| 0.3497496E-16 GRAD(Rho)x -0.7011520E-17 GRAD(Rho)y 0.1374306E-16 GRAD(Rho)z -0.3138813E-16 Laplacian 0.1055550E+00 (-1/4)Del**2(Rho)) -0.2638874E-01 Diamond 0.1531460E-01 Metallicity 0.1540295E+01 Ellipticity -0.4156387E+01 Gb(Abramov) 0.2436690E-01 Vb(Abramov) -0.2234506E-01 Hb(Abramov) 0.2021840E-02 Ex_ueg -0.5842884E-02 Ec_ueg -0.1165879E-02 Delta_ex -0.6703545E-02 Delta_ec 0.1851243E-02 Delta_et -0.1656741E-01 Pxc 0.5011568E+01 Qxc -0.3621105E+01 3,+1 93 3 -1 1.537415 -2.366179 2.408686 Rho 0.1902510E+00 |GRAD(Rho)| 0.3205867E-15 GRAD(Rho)x 0.1767250E-15 GRAD(Rho)y -0.5828942E-16 GRAD(Rho)z -0.2610488E-15 Laplacian 0.7021670E+00 (-1/4)Del**2(Rho)) -0.1755417E+00 Diamond 0.1888288E+01 Metallicity 0.6176147E+01 Ellipticity 0.5631115E-01 Gb(Abramov) 0.2977231E+00 Vb(Abramov) -0.4199044E+00 Hb(Abramov) -0.1221814E+00 Ex_ueg -0.8081419E-01 Ec_ueg -0.1106827E-01 Delta_ex -0.7998145E-01 Delta_ec 0.1669364E-01 Delta_et -0.2283022E+00 Pxc 0.7301426E+01 Qxc -0.4791133E+01 3,-1 94 3 -1 1.323926 -1.894639 0.095161 Rho 0.6329776E-01 |GRAD(Rho)| 0.5564523E-16 GRAD(Rho)x -0.2962921E-16 GRAD(Rho)y -0.4641232E-16 GRAD(Rho)z 0.8024790E-17 Laplacian 0.2405798E+00 (-1/4)Del**2(Rho)) -0.6014495E-01 Diamond 0.1659841E+00 Metallicity 0.2879616E+01 Ellipticity 0.2437976E-01 Gb(Abramov) 0.6896236E-01 Vb(Abramov) -0.7777977E-01 Hb(Abramov) -0.8817411E-02 Ex_ueg -0.1863100E-01 Ec_ueg -0.3162136E-02 Delta_ex -0.2095981E-01 Delta_ec 0.7039221E-02 Delta_et -0.7878591E-01 Pxc 0.5891903E+01 Qxc -0.2977575E+01 3,-1 95 3 -1 1.239082 -2.013647 1.291636 Rho 0.2684256E-01 |GRAD(Rho)| 0.1956046E-16 GRAD(Rho)x -0.5006665E-17 GRAD(Rho)y 0.1873586E-16 GRAD(Rho)z 0.2551949E-17 Laplacian 0.1127204E+00 (-1/4)Del**2(Rho)) -0.2818011E-01 Diamond 0.1992522E-01 Metallicity 0.1471128E+01 Ellipticity 0.7699394E+01 Gb(Abramov) 0.2569616E-01 Vb(Abramov) -0.2321221E-01 Hb(Abramov) 0.2483945E-02 Ex_ueg -0.5935860E-02 Ec_ueg -0.1181924E-02 Delta_ex -0.7507466E-02 Delta_ec 0.2559321E-02 Delta_et -0.2286947E-01 Pxc 0.5022199E+01 Qxc -0.2933382E+01 3,-1 96 3 -1 2.184533 -2.576999 0.838660 Rho 0.6066887E-01 |GRAD(Rho)| 0.2855491E-16 GRAD(Rho)x -0.1362823E-16 GRAD(Rho)y -0.1429368E-18 GRAD(Rho)z 0.2509250E-16 Laplacian 0.2354699E+00 (-1/4)Del**2(Rho)) -0.5886747E-01 Diamond 0.1555601E+00 Metallicity 0.2741286E+01 Ellipticity 0.1883612E-01 Gb(Abramov) 0.6614041E-01 Vb(Abramov) -0.7341334E-01 Hb(Abramov) -0.7272935E-02 Ex_ueg -0.1760650E-01 Ec_ueg -0.3012583E-02 Delta_ex -0.2036615E-01 Delta_ec 0.7023285E-02 Delta_et -0.7784035E-01 Pxc 0.5844319E+01 Qxc -0.2899804E+01 3,-1 97 3 -1 2.192332 -2.290766 -1.271539 Rho 0.2443588E+00 |GRAD(Rho)| 0.4792749E-15 GRAD(Rho)x 0.1529403E-15 GRAD(Rho)y -0.1157928E-15 GRAD(Rho)z 0.4392103E-15 Laplacian 0.9254750E+00 (-1/4)Del**2(Rho)) -0.2313688E+00 Diamond 0.3311436E+01 Metallicity 0.7111511E+01 Ellipticity 0.1945559E-01 Gb(Abramov) 0.4284761E+00 Vb(Abramov) -0.6255834E+00 Hb(Abramov) -0.1971073E+00 Ex_ueg -0.1128295E+00 Ec_ueg -0.1474095E-01 Delta_ex -0.1121701E+00 Delta_ec 0.2002540E-01 Delta_et -0.2761446E+00 Pxc 0.7654152E+01 Qxc -0.5601391E+01 3,-1 98 3 -1 2.996715 -3.052595 -0.298127 Rho 0.2426129E+00 |GRAD(Rho)| 0.6591846E-08 GRAD(Rho)x 0.5097535E-08 GRAD(Rho)y -0.4164020E-08 GRAD(Rho)z 0.3584760E-09 Laplacian 0.8975835E+00 (-1/4)Del**2(Rho)) -0.2243959E+00 Diamond 0.3200923E+01 Metallicity 0.7245386E+01 Ellipticity 0.3018946E-01 Gb(Abramov) 0.4205697E+00 Vb(Abramov) -0.6167436E+00 Hb(Abramov) -0.1961738E+00 Ex_ueg -0.1117559E+00 Ec_ueg -0.1461992E-01 Delta_ex -0.1086738E+00 Delta_ec 0.1962207E-01 Delta_et -0.2712574E+00 Pxc 0.7644079E+01 Qxc -0.5538345E+01 3,-1 99 3 -1 3.356740 1.224306 1.453729 Rho 0.1982965E+00 |GRAD(Rho)| 0.1124320E-13 GRAD(Rho)x -0.4476400E-16 GRAD(Rho)y 0.3884561E-15 GRAD(Rho)z 0.1123640E-13 Laplacian 0.7442441E+00 (-1/4)Del**2(Rho)) -0.1860610E+00 Diamond 0.2125430E+01 Metallicity 0.6243422E+01 Ellipticity 0.5588740E-01 Gb(Abramov) 0.3176503E+00 Vb(Abramov) -0.4492395E+00 Hb(Abramov) -0.1315892E+00 Ex_ueg -0.8540271E-01 Ec_ueg -0.1160410E-01 Delta_ex -0.8582202E-01 Delta_ec 0.1776472E-01 Delta_et -0.2447538E+00 Pxc 0.7359705E+01 Qxc -0.4831037E+01 3,-1 100 3 -1 -3.068660 -0.755169 -1.195596 Rho 0.2311997E+00 |GRAD(Rho)| 0.8738823E-15 GRAD(Rho)x -0.1636332E-15 GRAD(Rho)y -0.5552132E-16 GRAD(Rho)z -0.8566281E-15 Laplacian 0.8824657E+00 (-1/4)Del**2(Rho)) -0.2206164E+00 Diamond 0.2954466E+01 Metallicity 0.6800813E+01 Ellipticity 0.1950454E-01 Gb(Abramov) 0.3971395E+00 Vb(Abramov) -0.5736625E+00 Hb(Abramov) -0.1765230E+00 Ex_ueg -0.1048017E+00 Ec_ueg -0.1383290E-01 Delta_ex -0.1054225E+00 Delta_ec 0.1941635E-01 Delta_et -0.2673240E+00 Pxc 0.7576262E+01 Qxc -0.5429574E+01 3,-1 101 3 -1 -3.343013 -0.621890 0.853155 Rho 0.6774684E-01 |GRAD(Rho)| 0.1540026E-15 GRAD(Rho)x 0.1490778E-17 GRAD(Rho)y 0.1420961E-16 GRAD(Rho)z 0.1533384E-15 Laplacian 0.2726713E+00 (-1/4)Del**2(Rho)) -0.6816784E-01 Diamond 0.2089299E+00 Metallicity 0.2845260E+01 Ellipticity 0.5576730E-02 Gb(Abramov) 0.7777110E-01 Vb(Abramov) -0.8737436E-01 Hb(Abramov) -0.9603263E-02 Ex_ueg -0.2039719E-01 Ec_ueg -0.3417103E-02 Delta_ex -0.2424953E-01 Delta_ec 0.8107279E-02 Delta_et -0.9235833E-01 Pxc 0.5969149E+01 Qxc -0.2991081E+01 3,-1 102 3 -1 -3.462137 0.293976 -0.305576 Rho 0.9748707E-01 |GRAD(Rho)| 0.1777850E-15 GRAD(Rho)x 0.5646491E-16 GRAD(Rho)y -0.1685663E-15 GRAD(Rho)z 0.2144582E-17 Laplacian 0.3751932E+00 (-1/4)Del**2(Rho)) -0.9379830E-01 Diamond 0.4577864E+00 Metallicity 0.3792596E+01 Ellipticity 0.1906651E-01 Gb(Abramov) 0.1218220E+00 Vb(Abramov) -0.1498458E+00 Hb(Abramov) -0.2802374E-01 Ex_ueg -0.3313709E-01 Ec_ueg -0.5173080E-02 Delta_ex -0.3644103E-01 Delta_ec 0.1068716E-01 Delta_et -0.1322763E+00 Pxc 0.6405679E+01 Qxc -0.3409797E+01 3,-1 103 3 -1 -2.823584 -0.148029 2.379218 Rho 0.1949418E+00 |GRAD(Rho)| 0.1344230E-14 GRAD(Rho)x 0.8984241E-15 GRAD(Rho)y 0.6754851E-15 GRAD(Rho)z 0.7372304E-15 Laplacian 0.7342213E+00 (-1/4)Del**2(Rho)) -0.1835553E+00 Diamond 0.2038513E+01 Metallicity 0.6151216E+01 Ellipticity 0.4838884E-01 Gb(Abramov) 0.3105516E+00 Vb(Abramov) -0.4375479E+00 Hb(Abramov) -0.1269963E+00 Ex_ueg -0.8348175E-01 Ec_ueg -0.1138023E-01 Delta_ex -0.8418955E-01 Delta_ec 0.1740893E-01 Delta_et -0.2388323E+00 Pxc 0.7335681E+01 Qxc -0.4835998E+01 3,-1 104 3 -1 -2.303315 -0.226191 0.150495 Rho 0.5164446E-01 |GRAD(Rho)| 0.3650551E-15 GRAD(Rho)x -0.3416562E-15 GRAD(Rho)y -0.1185018E-15 GRAD(Rho)z -0.4993556E-16 Laplacian 0.1981321E+00 (-1/4)Del**2(Rho)) -0.4953302E-01 Diamond 0.1065777E+00 Metallicity 0.2490948E+01 Ellipticity 0.2111367E-01 Gb(Abramov) 0.5358605E-01 Vb(Abramov) -0.5763907E-01 Hb(Abramov) -0.4053021E-02 Ex_ueg -0.1420420E-01 Ec_ueg -0.2505973E-02 Delta_ex -0.1650928E-01 Delta_ec 0.6021654E-02 Delta_et -0.6407191E-01 Pxc 0.5668136E+01 Qxc -0.2741652E+01 3,-1 105 3 -1 -0.105754 -1.558307 3.075634 Rho 0.1027713E+00 |GRAD(Rho)| 0.1122579E-12 GRAD(Rho)x 0.1005684E-12 GRAD(Rho)y 0.4965018E-13 GRAD(Rho)z 0.4763554E-14 Laplacian 0.4301720E+00 (-1/4)Del**2(Rho)) -0.1075430E+00 Diamond 0.5524966E+00 Metallicity 0.3612081E+01 Ellipticity 0.3014941E-01 Gb(Abramov) 0.1364377E+00 Vb(Abramov) -0.1653323E+00 Hb(Abramov) -0.2889467E-01 Ex_ueg -0.3555338E-01 Ec_ueg -0.5493231E-02 Delta_ex -0.4218216E-01 Delta_ec 0.1190965E-01 Delta_et -0.1487233E+00 Pxc 0.6472216E+01 Qxc -0.3541846E+01 3,-1 106 3 -1 1.399619 0.684537 3.079701 Rho 0.1086734E+00 |GRAD(Rho)| 0.8415753E-15 GRAD(Rho)x 0.4198742E-16 GRAD(Rho)y -0.8389285E-15 GRAD(Rho)z 0.5181724E-16 Laplacian 0.4565307E+00 (-1/4)Del**2(Rho)) -0.1141327E+00 Diamond 0.6341665E+00 Metallicity 0.3735497E+01 Ellipticity 0.3357142E-01 Gb(Abramov) 0.1471455E+00 Vb(Abramov) -0.1801583E+00 Hb(Abramov) -0.3301281E-01 Ex_ueg -0.3830151E-01 Ec_ueg -0.5853383E-02 Delta_ex -0.4546442E-01 Delta_ec 0.1267331E-01 Delta_et -0.1602285E+00 Pxc 0.6543481E+01 Qxc -0.3587416E+01 3,-1 107 3 -1 1.136788 1.381242 1.746464 Rho 0.3934454E-01 |GRAD(Rho)| 0.2923400E-16 GRAD(Rho)x -0.1215985E-16 GRAD(Rho)y -0.1653387E-16 GRAD(Rho)z -0.2081816E-16 Laplacian 0.1508100E+00 (-1/4)Del**2(Rho)) -0.3770250E-01 Diamond 0.5320441E-01 Metallicity 0.2079651E+01 Ellipticity 0.1076895E+00 Gb(Abramov) 0.3820301E-01 Vb(Abramov) -0.3870352E-01 Hb(Abramov) -0.5005085E-03 Ex_ueg -0.9883203E-02 Ec_ueg -0.1834954E-02 Delta_ex -0.1157493E-01 Delta_ec 0.4290693E-02 Delta_et -0.4243052E-01 Pxc 0.5386078E+01 Qxc -0.2697683E+01 3,-1 108 3 -1 -3.191074 1.862434 0.060647 Rho 0.1722185E+00 |GRAD(Rho)| 0.4209680E-14 GRAD(Rho)x -0.2288669E-14 GRAD(Rho)y 0.2853159E-14 GRAD(Rho)z 0.2083959E-14 Laplacian 0.6552784E+00 (-1/4)Del**2(Rho)) -0.1638196E+00 Diamond 0.1565050E+01 Metallicity 0.5606007E+01 Ellipticity 0.5412297E-01 Gb(Abramov) 0.2622754E+00 Vb(Abramov) -0.3607311E+00 Hb(Abramov) -0.9845577E-01 Ex_ueg -0.7076602E-01 Ec_ueg -0.9880679E-02 Delta_ex -0.7280303E-01 Delta_ec 0.1601656E-01 Delta_et -0.2168742E+00 Pxc 0.7162061E+01 Qxc -0.4545486E+01 3,-1 109 3 -1 -1.765064 2.845369 0.270517 Rho 0.1556670E+00 |GRAD(Rho)| 0.1556231E-14 GRAD(Rho)x 0.1455650E-14 GRAD(Rho)y -0.5479151E-15 GRAD(Rho)z 0.5221111E-16 Laplacian 0.6590809E+00 (-1/4)Del**2(Rho)) -0.1647702E+00 Diamond 0.1368263E+01 Metallicity 0.4709795E+01 Ellipticity 0.2345580E-01 Gb(Abramov) 0.2391858E+00 Vb(Abramov) -0.3136014E+00 Hb(Abramov) -0.7441558E-01 Ex_ueg -0.6184630E-01 Ec_ueg -0.8807264E-02 Delta_ex -0.7116151E-01 Delta_ec 0.1609094E-01 Delta_et -0.2141228E+00 Pxc 0.7022192E+01 Qxc -0.4422457E+01 3,-1 110 3 +1 -2.534044 -0.217374 0.953719 Rho 0.2628990E-01 |GRAD(Rho)| 0.1629278E-15 GRAD(Rho)x -0.7788526E-16 GRAD(Rho)y -0.4733822E-16 GRAD(Rho)z -0.1350498E-15 Laplacian 0.1022792E+00 (-1/4)Del**2(Rho)) -0.2556980E-01 Diamond 0.1234166E-01 Metallicity 0.1566056E+01 Ellipticity -0.2298844E+01 Gb(Abramov) 0.2372050E-01 Vb(Abramov) -0.2187119E-01 Hb(Abramov) 0.1849309E-02 Ex_ueg -0.5773471E-02 Ec_ueg -0.1153876E-02 Delta_ex -0.6244816E-02 Delta_ec 0.1373890E-02 Delta_et -0.1234780E-01 Pxc 0.5003548E+01 Qxc -0.4545355E+01 3,+1 111 3 -1 1.145662 4.130694 -0.305148 Rho 0.2334501E+00 |GRAD(Rho)| 0.1400904E-13 GRAD(Rho)x -0.2489830E-14 GRAD(Rho)y -0.1376080E-13 GRAD(Rho)z -0.8331823E-15 Laplacian 0.8452605E+00 (-1/4)Del**2(Rho)) -0.2113151E+00 Diamond 0.2907130E+01 Metallicity 0.7215713E+01 Ellipticity 0.2530232E-01 Gb(Abramov) 0.3950083E+00 Vb(Abramov) -0.5787015E+00 Hb(Abramov) -0.1836932E+00 Ex_ueg -0.1061639E+00 Ec_ueg -0.1398751E-01 Delta_ex -0.1014765E+00 Delta_ec 0.1897914E-01 Delta_et -0.2632755E+00 Pxc 0.7589910E+01 Qxc -0.5346740E+01 3,-1 112 3 -1 0.010598 -3.694600 0.049246 Rho 0.1755574E+00 |GRAD(Rho)| 0.1934411E-15 GRAD(Rho)x -0.1827965E-15 GRAD(Rho)y 0.4890091E-16 GRAD(Rho)z -0.4016969E-16 Laplacian 0.6817225E+00 (-1/4)Del**2(Rho)) -0.1704306E+00 Diamond 0.1677026E+01 Metallicity 0.5563792E+01 Ellipticity 0.5248300E-01 Gb(Abramov) 0.2716605E+00 Vb(Abramov) -0.3728904E+00 Hb(Abramov) -0.1012299E+00 Ex_ueg -0.7260123E-01 Ec_ueg -0.1009917E-01 Delta_ex -0.7619400E-01 Delta_ec 0.1673597E-01 Delta_et -0.2275519E+00 Pxc 0.7188834E+01 Qxc -0.4552709E+01 3,-1 113 3 -1 -0.627178 -3.558575 1.454681 Rho 0.2058588E+00 |GRAD(Rho)| 0.3604045E-15 GRAD(Rho)x -0.1619527E-15 GRAD(Rho)y -0.5772699E-16 GRAD(Rho)z -0.3167497E-15 Laplacian 0.7672724E+00 (-1/4)Del**2(Rho)) -0.1918181E+00 Diamond 0.2287505E+01 Metallicity 0.6445839E+01 Ellipticity 0.5506086E-01 Gb(Abramov) 0.3339502E+00 Vb(Abramov) -0.4760822E+00 Hb(Abramov) -0.1421321E+00 Ex_ueg -0.8977273E-01 Ec_ueg -0.1211105E-01 Delta_ex -0.8929611E-01 Delta_ec 0.1807605E-01 Delta_et -0.2496490E+00 Pxc 0.7412465E+01 Qxc -0.4940025E+01 3,-1 114 3 -1 0.008835 0.029183 -0.678349 Rho 0.2344000E+00 |GRAD(Rho)| 0.2625565E-15 GRAD(Rho)x 0.7361386E-17 GRAD(Rho)y 0.2103187E-16 GRAD(Rho)z -0.2616092E-15 Laplacian 0.1115450E+01 (-1/4)Del**2(Rho)) -0.2788625E+00 Diamond 0.3934666E+01 Metallicity 0.5505020E+01 Ellipticity 0.1158792E-02 Gb(Abramov) 0.4417657E+00 Vb(Abramov) -0.6046688E+00 Hb(Abramov) -0.1629031E+00 Ex_ueg -0.1067403E+00 Ec_ueg -0.1405286E-01 Delta_ex -0.1344918E+00 Delta_ec 0.2579568E-01 Delta_et -0.3612106E+00 Pxc 0.7595630E+01 Qxc -0.5213736E+01 3,-1 115 3 -1 0.421322 1.526070 -1.612172 Rho 0.8539802E-02 |GRAD(Rho)| 0.1720390E-16 GRAD(Rho)x -0.5702226E-17 GRAD(Rho)y -0.1565995E-16 GRAD(Rho)z 0.4269046E-17 Laplacian 0.3285846E-01 (-1/4)Del**2(Rho)) -0.8214615E-02 Diamond 0.1898153E-02 Metallicity 0.7482482E+00 Ellipticity 0.6506933E+00 Gb(Abramov) 0.6500838E-02 Vb(Abramov) -0.4787062E-02 Hb(Abramov) 0.1713776E-02 Ex_ueg -0.1289186E-02 Ec_ueg -0.3022875E-03 Delta_ex -0.1965627E-02 Delta_ec 0.1296500E-02 Delta_et -0.8166396E-02 Pxc 0.4264767E+01 Qxc -0.1516103E+01 3,-1 116 3 -1 0.318570 1.568253 3.074025 Rho 0.1737601E+00 |GRAD(Rho)| 0.8926327E-16 GRAD(Rho)x 0.7979728E-16 GRAD(Rho)y -0.5326143E-17 GRAD(Rho)z -0.3964792E-16 Laplacian 0.7217432E+00 (-1/4)Del**2(Rho)) -0.1804358E+00 Diamond 0.1743568E+01 Metallicity 0.5165913E+01 Ellipticity 0.2357504E-01 Gb(Abramov) 0.2756431E+00 Vb(Abramov) -0.3708505E+00 Hb(Abramov) -0.9520734E-01 Ex_ueg -0.7161187E-01 Ec_ueg -0.9981473E-02 Delta_ex -0.8037670E-01 Delta_ec 0.1761822E-01 Delta_et -0.2388518E+00 Pxc 0.7174479E+01 Qxc -0.4562135E+01 3,-1 117 3 +1 1.088550 2.338405 0.927496 Rho 0.2501994E-01 |GRAD(Rho)| 0.5851474E-14 GRAD(Rho)x -0.3519875E-15 GRAD(Rho)y 0.3712891E-14 GRAD(Rho)z -0.4508913E-14 Laplacian 0.9505672E-01 (-1/4)Del**2(Rho)) -0.2376418E-01 Diamond 0.1011220E-01 Metallicity 0.1551580E+01 Ellipticity -0.2065846E+01 Gb(Abramov) 0.2198812E-01 Vb(Abramov) -0.2021207E-01 Hb(Abramov) 0.1776056E-02 Ex_ueg -0.5404640E-02 Ec_ueg -0.1089718E-02 Delta_ex -0.5660076E-02 Delta_ec 0.1160982E-02 Delta_et -0.1035479E-01 Pxc 0.4959667E+01 Qxc -0.4875250E+01 3,+1 118 3 -1 0.981853 2.103725 0.125181 Rho 0.5122894E-01 |GRAD(Rho)| 0.1370318E-16 GRAD(Rho)x -0.7967436E-17 GRAD(Rho)y -0.9791701E-17 GRAD(Rho)z 0.5331014E-17 Laplacian 0.1923071E+00 (-1/4)Del**2(Rho)) -0.4807678E-01 Diamond 0.1018025E+00 Metallicity 0.2532076E+01 Ellipticity 0.2400761E-01 Gb(Abramov) 0.5234020E-01 Vb(Abramov) -0.5660362E-01 Hb(Abramov) -0.4263416E-02 Ex_ueg -0.1405202E-01 Ec_ueg -0.2482917E-02 Delta_ex -0.1597004E-01 Delta_ec 0.5806801E-02 Delta_et -0.6164404E-01 Pxc 0.5659482E+01 Qxc -0.2750231E+01 3,-1 119 3 -1 2.724037 -1.541021 -0.125435 Rho 0.1239857E+00 |GRAD(Rho)| 0.3029479E-15 GRAD(Rho)x 0.1624677E-15 GRAD(Rho)y 0.2499086E-15 GRAD(Rho)z 0.5410508E-16 Laplacian 0.5321149E+00 (-1/4)Del**2(Rho)) -0.1330287E+00 Diamond 0.8792459E+00 Metallicity 0.3992337E+01 Ellipticity 0.2252205E-01 Gb(Abramov) 0.1772017E+00 Vb(Abramov) -0.2213747E+00 Hb(Abramov) -0.4417301E-01 Ex_ueg -0.4566120E-01 Ec_ueg -0.6799670E-02 Delta_ex -0.5483870E-01 Delta_ec 0.1463013E-01 Delta_et -0.1899552E+00 Pxc 0.6715207E+01 Qxc -0.3748339E+01 3,-1 120 3 -1 -2.481005 1.228651 2.570114 Rho 0.9133908E-01 |GRAD(Rho)| 0.3667780E-15 GRAD(Rho)x -0.1482494E-15 GRAD(Rho)y 0.3286352E-15 GRAD(Rho)z -0.6743229E-16 Laplacian 0.3661527E+00 (-1/4)Del**2(Rho)) -0.9153816E-01 Diamond 0.4109046E+00 Metallicity 0.3486412E+01 Ellipticity 0.2196618E-01 Gb(Abramov) 0.1142154E+00 Vb(Abramov) -0.1368926E+00 Hb(Abramov) -0.2267724E-01 Ex_ueg -0.3038043E-01 Ec_ueg -0.4803462E-02 Delta_ex -0.3499424E-01 Delta_ec 0.1050623E-01 Delta_et -0.1282159E+00 Pxc 0.6324694E+01 Qxc -0.3330808E+01 3,-1 121 3 -1 0.888721 3.064934 -1.257174 Rho 0.2329598E+00 |GRAD(Rho)| 0.8948116E-15 GRAD(Rho)x 0.2410995E-16 GRAD(Rho)y -0.3983088E-16 GRAD(Rho)z 0.8935994E-15 Laplacian 0.8804306E+00 (-1/4)Del**2(Rho)) -0.2201076E+00 Diamond 0.2983665E+01 Metallicity 0.6903241E+01 Ellipticity 0.1847339E-01 Gb(Abramov) 0.3999811E+00 Vb(Abramov) -0.5798546E+00 Hb(Abramov) -0.1798735E+00 Ex_ueg -0.1058668E+00 Ec_ueg -0.1395380E-01 Delta_ex -0.1054374E+00 Delta_ec 0.1941728E-01 Delta_et -0.2677944E+00 Pxc 0.7586949E+01 Qxc -0.5430080E+01 3,-1 122 3 -1 -4.158736 -1.087874 -0.288443 Rho 0.2326648E+00 |GRAD(Rho)| 0.2424573E-13 GRAD(Rho)x -0.1617304E-13 GRAD(Rho)y -0.1783548E-13 GRAD(Rho)z -0.2860769E-14 Laplacian 0.8492823E+00 (-1/4)Del**2(Rho)) -0.2123206E+00 Diamond 0.2902123E+01 Metallicity 0.7141324E+01 Ellipticity 0.2440478E-01 Gb(Abramov) 0.3942554E+00 Vb(Abramov) -0.5761902E+00 Hb(Abramov) -0.1819348E+00 Ex_ueg -0.1056880E+00 Ec_ueg -0.1393352E-01 Delta_ex -0.1018312E+00 Delta_ec 0.1901863E-01 Delta_et -0.2634903E+00 Pxc 0.7585163E+01 Qxc -0.5354284E+01 3,-1 123 3 -1 -2.546148 0.310251 3.796076 Rho 0.2464071E+00 |GRAD(Rho)| 0.7145329E-14 GRAD(Rho)x 0.3448901E-14 GRAD(Rho)y -0.4502082E-15 GRAD(Rho)z -0.6241643E-14 Laplacian 0.8948648E+00 (-1/4)Del**2(Rho)) -0.2237162E+00 Diamond 0.3257492E+01 Metallicity 0.7457808E+01 Ellipticity 0.8158242E-02 Gb(Abramov) 0.4272162E+00 Vb(Abramov) -0.6307162E+00 Hb(Abramov) -0.2035000E+00 Ex_ueg -0.1140922E+00 Ec_ueg -0.1488314E-01 Delta_ex -0.1088174E+00 Delta_ec 0.1952752E-01 Delta_et -0.2703147E+00 Pxc 0.7665869E+01 Qxc -0.5572512E+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 73 67 113 112 69 98 118 121 54 111 63 76 85 123 84 52 103 120 94 119 97 96 89 74 107 106 116 78 75 44 51 109 108 43 104 100 45 102 101 122 57 91 58 105 93 70 77 66 79 99 65 95 88 50 115 55 114 90 86 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 14 14 15 16 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 29 36 17 23 28 36 36 36 2.547490 1.858645 1.800212 1.859691 1.728644 1.739990 2.356453 1.727451 1.983565 1.727944 2.057768 2.297597 2.466687 1.733946 1.845008 2.016599 1.825144 2.114764 2.283484 1.978743 1.736294 2.294205 2.018814 1.733618 2.478959 2.039053 1.853420 2.102098 1.810509 1.720794 2.586958 1.867576 1.843642 1.811614 2.348784 1.730312 1.993389 2.070154 2.227769 1.729001 2.558395 1.723757 1.845824 2.039192 1.809194 2.156470 2.503045 1.862475 1.727912 1.814042 1.844815 2.552444 1.606540 3.033416 3.020676 3.097959 1.488160 1.609574 1.594689 2.548653 1.858819 1.800512 1.860147 1.728653 1.740004 2.357667 1.727472 1.983915 1.727978 2.058805 2.298245 2.467719 1.733952 1.845470 2.016896 1.825622 2.115580 2.284510 1.978989 1.736299 2.294771 2.019661 1.733625 2.479939 2.039300 1.853839 2.102952 1.810918 1.720814 2.588123 1.867772 1.844162 1.811912 2.350047 1.730367 1.993741 2.071151 2.228466 1.729022 2.559242 1.723772 1.846348 2.039668 1.809784 2.157604 2.504237 1.862633 1.727921 1.814400 1.845242 2.562235 1.606552 3.060873 3.052758 3.159602 1.488165 1.609625 1.594735 29 22 23 22 23 20 30 20 25 21 25 27 29 20 22 25 23 25 29 24 20 27 24 20 29 26 22 27 23 21 29 23 24 23 27 22 26 25 25 21 32 21 22 25 23 27 29 22 21 23 23 29 22 33 33 33 20 22 21 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 Mo W W W Mo O O Mo Mo 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 2.5191 -0.7651 2.2293 2.4488 2.3790 2.4520 2.3936 -0.7652 -0.6827 2.2292 2.3052 2.5273 -1.0718 -0.8369 -1.0703 -1.0581 -0.6499 -1.0017 -0.6884 -0.9173 -0.7653 -0.9397 -0.6465 -0.9726 -0.9503 -0.6755 -0.9610 -0.7324 -0.8605 -0.7521 -0.9276 -0.9115 -0.9008 -0.9423 -0.9253 2.0997 -0.6795 -0.8897 -0.9768 -0.9108 -0.7556 2.0673 1.9682 2.0185 2.1019 2.1371 2.1027 1.9051 1.9700 1.9858 2.0151 1.9837 2.0718 1.8983 1.9188 1.8991 1.8985 1.9812 1.9287 1.9823 1.9437 1.9698 1.9383 1.9817 1.9321 1.9380 1.9817 1.9366 1.9685 1.9615 1.9750 1.9548 1.9540 1.9563 1.9490 1.9525 2.5544 1.9807 1.9619 1.9470 1.9548 1.9748 6.0947 4.7610 6.0904 6.0957 6.1044 6.0907 6.0946 4.7585 4.6616 6.0925 6.0784 6.0897 5.1352 4.8750 5.1334 5.1217 4.6343 5.0434 4.6715 4.9443 4.7587 4.9714 4.6300 5.0128 4.9872 4.6598 4.9927 4.7270 4.8697 4.7389 4.9347 4.9269 4.9077 4.9596 4.9423 7.5245 4.6650 4.8928 4.9943 4.9248 4.7428 3.2916 0.0358 3.6618 3.3249 3.3519 3.3260 3.6067 0.0368 0.0353 3.6632 3.6328 3.2838 0.0384 0.0431 0.0377 0.0378 0.0344 0.0296 0.0346 0.0292 0.0367 0.0301 0.0348 0.0277 0.0251 0.0341 0.0317 0.0368 0.0293 0.0382 0.0382 0.0305 0.0368 0.0337 0.0305 0.8214 0.0338 0.0350 0.0354 0.0312 0.0381 14.0272 0.0000 0.0000 14.0287 14.0276 14.0286 0.0000 0.0000 0.0000 0.0000 0.0000 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 Mo W W W Mo O O Mo Mo 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 2.463546 -0.801052 3.135341 2.495830 2.484382 2.493090 3.130700 -0.794334 -0.951367 3.142517 3.156288 2.469456 -1.068943 -0.924267 -1.091369 -1.114445 -0.934569 -0.959365 -0.956594 -1.086339 -0.794639 -1.037458 -0.930183 -1.066379 -1.218328 -0.945981 -0.945137 -0.783949 -1.067768 -0.774715 -0.891731 -1.157110 -0.958130 -1.010190 -0.994249 1.967859 -0.950409 -1.052032 -0.924621 -0.974684 -0.778669 1.954176 -0.682436 2.355240 1.954195 1.959505 1.949730 2.362069 -0.670766 -0.693245 2.356657 2.358657 1.950923 -0.822299 -0.828722 -0.849200 -0.897204 -0.705107 -0.705863 -0.712564 -0.829139 -0.665707 -0.805136 -0.698213 -0.814044 -0.953792 -0.709075 -0.711156 -0.673482 -0.860410 -0.642374 -0.725477 -0.926186 -0.791873 -0.814458 -0.835592 1.567832 -0.711200 -0.828353 -0.737402 -0.823525 -0.644985 2.043871 -0.658292 2.447814 2.032098 2.038082 2.033116 2.401910 -0.640140 -0.656697 2.446679 2.429525 2.040959 -0.859386 -0.786998 -0.860247 -0.910277 -0.713266 -0.810941 -0.680515 -0.907132 -0.632817 -0.880145 -0.706910 -0.917430 -1.064424 -0.692453 -0.798811 -0.680288 -0.903915 -0.623902 -0.748968 -0.974492 -0.809706 -0.870689 -0.886970 1.570486 -0.689413 -0.836543 -0.791862 -0.863912 -0.627001 -1.16465056 1.29540109 -13.22896620 13.34316385 -7.38063870 1.41167375 4.01586272 -6.61098521 -4.16457635 13.99162391 -291.2792 316.2995 -78.9199 -286.0954 -11.5702 -351.5651 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 Apr20-2024 13:14:20 Nodes: 1 Procs: 1 0 Apr20-2024 13:14:21 Nodes: 1 Procs: 1 Apr20-2024 13:14:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr20-2024 13:14:23 Nodes: 1 Procs: 1 Apr20-2024 13:14:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 13:14:26 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -12.18605872 -12.63005317 -12.45326100 -12.81733119 -12.86300112 -12.88020853 -12.89004564 -12.90257277 -12.90766668 -12.91249333 -12.91473728 -12.91614790 -12.91670446 -12.91742400 -12.91790716 -12.91816072 -12.91888657 -12.91907993 -12.91949054 -12.91959157 -12.91963199 -12.91964623 -12.91965854 -12.91968935 -12.91970388 -12.91974735 -12.91977382 -12.91979300 -12.91979746 -12.91979002 -12.91978164 GEOMETRY CONVERGED