ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 09:33:57 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 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 09:33:58 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.81 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 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 0 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 09:33:59 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 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 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 0 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar29-2024 09:33:59 Nodes: 1 Procs: 1 Mar29-2024 09:33:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 09:34:00 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) 1.33 0.03 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 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 0 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar29-2024 09:33:59 Nodes: 1 Procs: 1 Mar29-2024 09:33:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar29-2024 09:34:00 Nodes: 1 Procs: 1 Mar29-2024 09:34:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar29-2024 09:34:03 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2053.7133609999973 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148.1117 148.1312 148.9957 149.9308 150.2611 150.4737 150.7418 151.3229 152.1851 152.5040 153.6785 153.6794 154.8251 154.8689 155.1364 155.9695 156.0269 156.8635 157.7137 158.0723 158.2196 158.9697 159.7460 160.6587 160.9332 163.7279 164.2567 166.1396 166.1558 166.7222 167.1221 167.2976 168.1532 168.2338 169.1071 169.6892 171.4856 172.6659 173.6728 174.4754 177.1088 178.0529 179.1954 180.9723 183.7769 184.5068 185.8838 304.6644 309.4565 310.1211 346.7958 475.4545 475.6130 475.6368 475.8099 475.9996 476.0251 476.0885 478.4258 478.4366 478.4757 478.5827 478.6493 478.7340 478.8298 478.8523 478.9268 478.9873 479.0017 479.0552 479.1312 479.2441 480.4821 480.5147 480.8801 481.3126 481.9573 482.0335 483.0768 485.0578 485.5834 485.8853 486.4934 486.4944 486.6449 486.7448 486.9045 487.0703 487.2022 487.3644 487.5330 487.7085 487.9874 488.6043 488.9206 489.0164 489.9330 489.9523 490.0357 490.0769 916.2481 916.2870 922.1133 923.6034 925.3040 925.8479 928.4604 930.5736 931.2100 931.9471 932.4438 933.1935 934.3080 935.9402 937.1938 939.3820 939.5233 941.8790 943.1220 943.2182 945.3418 949.4785 951.1154 952.0373 952.3284 953.0039 953.2773 954.2730 959.6828 961.8961 971.5844 975.0924 975.2643 980.9026 82911.7173 82919.2278 82921.2223 82927.1855 82934.3051 82936.9553 82941.4950 0.00000000058716 0.00044088396039 0.00027800468882 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 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 8 8 8 42 42 15 0.084957 -0.057639 3.569795 0.084957 -0.057639 -3.569795 -2.186089 2.908198 0.000000 1.098367 2.901479 -1.892532 -3.161908 -0.051812 -1.722928 -3.161908 -0.051812 1.722928 1.098367 2.901479 1.892532 4.737721 0.063718 2.522465 1.448341 4.518760 -2.522752 -4.546494 0.087981 -2.824167 0.716398 0.401806 1.284684 0.000940 -1.734662 0.000000 0.716398 0.401806 -1.284684 -1.508902 0.377552 0.000000 -2.866259 -1.797084 1.718792 3.401029 0.383951 0.000000 -2.866259 -1.797084 -1.718792 1.492614 3.152875 0.000000 2.921249 -1.794013 -1.575531 -0.754373 3.137611 1.298411 -0.053118 -1.801476 -3.299108 -1.695926 0.356982 2.923758 -1.695926 0.356982 -2.923758 -0.053118 -1.801476 3.299108 -0.754373 3.137611 -1.298411 2.921249 -1.794013 1.575531 2.751740 2.050867 2.070432 4.737721 0.063718 -2.522465 2.751740 2.050867 -2.070432 -4.098110 -0.078672 0.000000 0.419073 2.030635 3.412509 2.047412 -0.087221 -3.523606 -3.171944 2.036615 1.342465 -4.546494 0.087981 2.824167 -3.171944 2.036615 -1.342465 2.047412 -0.087221 3.523606 0.419073 2.030635 -3.412509 -0.166321 0.066782 5.322704 1.448341 4.518760 2.522752 -0.166321 0.066782 -5.322704 -2.910407 4.523498 0.000000 3.101690 -0.066048 1.866291 3.101690 -0.066048 -1.866291 -0.012785 -0.240225 0.000000 1 3 -3 0.084957 -0.057639 3.569795 Rho 0.4361415E+07 3,-3 2 3 -3 0.084957 -0.057639 -3.569795 Rho 0.4361415E+07 3,-3 3 3 -3 -2.186089 2.908198 0.000000 Rho 0.4361415E+07 3,-3 4 3 -3 1.098367 2.901479 -1.892532 Rho 0.4361415E+07 3,-3 5 3 -3 -3.161908 -0.051812 -1.722928 Rho 0.4361415E+07 3,-3 6 3 -3 -3.161908 -0.051812 1.722928 Rho 0.4361415E+07 3,-3 7 3 -3 1.098367 2.901479 1.892532 Rho 0.4361415E+07 3,-3 8 3 -3 4.737721 0.063718 2.522465 Rho 0.3192805E+03 3,-3 9 3 -3 1.448341 4.518760 -2.522752 Rho 0.3191598E+03 3,-3 10 3 -3 -4.546494 0.087981 -2.824167 Rho 0.3191574E+03 3,-3 11 3 -3 0.716398 0.401806 1.284684 Rho 0.3188098E+03 3,-3 12 3 -3 0.000940 -1.734662 0.000000 Rho 0.3189140E+03 3,-3 13 3 -3 0.716398 0.401806 -1.284684 Rho 0.3188098E+03 3,-3 14 3 -3 -1.508902 0.377552 0.000000 Rho 0.3188016E+03 3,-3 15 3 -3 -2.866259 -1.797084 1.718792 Rho 0.3192149E+03 3,-3 16 3 -3 3.401029 0.383951 0.000000 Rho 0.3189534E+03 3,-3 17 3 -3 -2.866259 -1.797084 -1.718792 Rho 0.3192149E+03 3,-3 18 3 -3 1.492614 3.152875 0.000000 Rho 0.3188539E+03 3,-3 19 3 -3 2.921249 -1.794013 -1.575531 Rho 0.3193554E+03 3,-3 20 3 -3 -0.754373 3.137611 1.298411 Rho 0.3188569E+03 3,-3 21 3 -3 -0.053118 -1.801476 -3.299108 Rho 0.3192176E+03 3,-3 22 3 -3 -1.695926 0.356982 2.923758 Rho 0.3188125E+03 3,-3 23 3 -3 -1.695926 0.356982 -2.923758 Rho 0.3188125E+03 3,-3 24 3 -3 -0.053118 -1.801476 3.299108 Rho 0.3192176E+03 3,-3 25 3 -3 -0.754373 3.137611 -1.298411 Rho 0.3188569E+03 3,-3 26 3 -3 2.921249 -1.794013 1.575531 Rho 0.3193554E+03 3,-3 27 3 -3 2.751740 2.050867 2.070432 Rho 0.3189927E+03 3,-3 28 3 -3 4.737721 0.063718 -2.522465 Rho 0.3192805E+03 3,-3 29 3 -3 2.751740 2.050867 -2.070432 Rho 0.3189927E+03 3,-3 30 3 -3 -4.098110 -0.078672 0.000000 Rho 0.3188751E+03 3,-3 31 3 -3 0.419073 2.030635 3.412509 Rho 0.3189521E+03 3,-3 32 3 -3 2.047412 -0.087221 -3.523606 Rho 0.3189371E+03 3,-3 33 3 -3 -3.171944 2.036615 1.342465 Rho 0.3189499E+03 3,-3 34 3 -3 -4.546494 0.087981 2.824167 Rho 0.3191574E+03 3,-3 35 3 -3 -3.171944 2.036615 -1.342465 Rho 0.3189499E+03 3,-3 36 3 -3 2.047412 -0.087221 3.523606 Rho 0.3189371E+03 3,-3 37 3 -3 0.419073 2.030635 -3.412509 Rho 0.3189521E+03 3,-3 38 3 -3 -0.166321 0.066782 5.322704 Rho 0.3191580E+03 3,-3 39 3 -3 1.448341 4.518760 2.522752 Rho 0.3191598E+03 3,-3 40 3 -3 -0.166321 0.066782 -5.322704 Rho 0.3191580E+03 3,-3 41 3 -3 -2.910407 4.523498 0.000000 Rho 0.3191600E+03 3,-3 42 3 -3 3.101690 -0.066048 1.866291 Rho 0.1240650E+06 3,-3 43 3 -3 3.101690 -0.066048 -1.866291 Rho 0.1240650E+06 3,-3 44 3 -3 -0.012785 -0.240225 0.000000 Rho 0.2439642E+04 3,-3 45 3 -1 -2.373029 0.159161 -2.351011 Rho 0.1403801E+00 |GRAD(Rho)| 0.3904372E-15 GRAD(Rho)x 0.3912615E-16 GRAD(Rho)y 0.3644817E-15 GRAD(Rho)z 0.1344004E-15 Laplacian 0.5814093E+00 (-1/4)Del**2(Rho)) -0.1453523E+00 Diamond 0.1097710E+01 Metallicity 0.4494079E+01 Ellipticity 0.5551230E-02 Gb(Abramov) 0.2057724E+00 Vb(Abramov) -0.2661924E+00 Hb(Abramov) -0.6042003E-01 Ex_ueg -0.5388394E-01 Ec_ueg -0.7830578E-02 Delta_ex -0.6153828E-01 Delta_ec 0.1518178E-01 Delta_et -0.2005627E+00 Pxc 0.6881221E+01 Qxc -0.4053429E+01 3,-1 46 3 -1 -2.373029 0.159161 2.351011 Rho 0.1403801E+00 |GRAD(Rho)| 0.3998248E-15 GRAD(Rho)x 0.5922454E-17 GRAD(Rho)y 0.3647527E-15 GRAD(Rho)z -0.1636468E-15 Laplacian 0.5814093E+00 (-1/4)Del**2(Rho)) -0.1453523E+00 Diamond 0.1097710E+01 Metallicity 0.4494079E+01 Ellipticity 0.5551230E-02 Gb(Abramov) 0.2057724E+00 Vb(Abramov) -0.2661924E+00 Hb(Abramov) -0.6042003E-01 Ex_ueg -0.5388394E-01 Ec_ueg -0.7830578E-02 Delta_ex -0.6153828E-01 Delta_ec 0.1518178E-01 Delta_et -0.2005627E+00 Pxc 0.6881221E+01 Qxc -0.4053429E+01 3,-1 47 3 -1 -3.908682 0.024396 -2.315910 Rho 0.2211528E+00 |GRAD(Rho)| 0.3469362E-15 GRAD(Rho)x -0.3299227E-15 GRAD(Rho)y 0.2337811E-16 GRAD(Rho)z 0.1047339E-15 Laplacian 0.8180522E+00 (-1/4)Del**2(Rho)) -0.2045130E+00 Diamond 0.2630033E+01 Metallicity 0.6812703E+01 Ellipticity 0.1836948E-01 Gb(Abramov) 0.3685565E+00 Vb(Abramov) -0.5325999E+00 Hb(Abramov) -0.1640434E+00 Ex_ueg -0.9877375E-01 Ec_ueg -0.1314600E-01 Delta_ex -0.9680546E-01 Delta_ec 0.1859106E-01 Delta_et -0.2569132E+00 Pxc 0.7513600E+01 Qxc -0.5207096E+01 3,-1 48 3 -1 -3.641788 -0.061472 -0.800670 Rho 0.1365570E+00 |GRAD(Rho)| 0.7922734E-12 GRAD(Rho)x -0.3651181E-12 GRAD(Rho)y -0.6471372E-14 GRAD(Rho)z 0.7030961E-12 Laplacian 0.5312243E+00 (-1/4)Del**2(Rho)) -0.1328061E+00 Diamond 0.9718350E+00 Metallicity 0.4697410E+01 Ellipticity 0.3724081E-01 Gb(Abramov) 0.1925115E+00 Vb(Abramov) -0.2522169E+00 Hb(Abramov) -0.5970541E-01 Ex_ueg -0.5193622E-01 Ec_ueg -0.7588603E-02 Delta_ex -0.5586928E-01 Delta_ec 0.1399637E-01 Delta_et -0.1841756E+00 Pxc 0.6843976E+01 Qxc -0.3991697E+01 3,-1 49 3 -1 -3.641788 -0.061472 0.800670 Rho 0.1365570E+00 |GRAD(Rho)| 0.9858740E-15 GRAD(Rho)x 0.8630249E-16 GRAD(Rho)y 0.2166590E-15 GRAD(Rho)z 0.9578926E-15 Laplacian 0.5312243E+00 (-1/4)Del**2(Rho)) -0.1328061E+00 Diamond 0.9718350E+00 Metallicity 0.4697410E+01 Ellipticity 0.3724081E-01 Gb(Abramov) 0.1925115E+00 Vb(Abramov) -0.2522169E+00 Hb(Abramov) -0.5970541E-01 Ex_ueg -0.5193622E-01 Ec_ueg -0.7588603E-02 Delta_ex -0.5586928E-01 Delta_ec 0.1399637E-01 Delta_et -0.1841756E+00 Pxc 0.6843976E+01 Qxc -0.3991697E+01 3,-1 50 3 -1 -3.908682 0.024396 2.315910 Rho 0.2211528E+00 |GRAD(Rho)| 0.1672371E-15 GRAD(Rho)x 0.2721347E-16 GRAD(Rho)y 0.2187378E-16 GRAD(Rho)z -0.1635519E-15 Laplacian 0.8180522E+00 (-1/4)Del**2(Rho)) -0.2045130E+00 Diamond 0.2630033E+01 Metallicity 0.6812703E+01 Ellipticity 0.1836948E-01 Gb(Abramov) 0.3685565E+00 Vb(Abramov) -0.5325999E+00 Hb(Abramov) -0.1640434E+00 Ex_ueg -0.9877375E-01 Ec_ueg -0.1314600E-01 Delta_ex -0.9680546E-01 Delta_ec 0.1859106E-01 Delta_et -0.2569132E+00 Pxc 0.7513600E+01 Qxc -0.5207096E+01 3,-1 51 3 -1 -2.291357 0.155088 -0.848667 Rho 0.4473456E-01 |GRAD(Rho)| 0.8313827E-16 GRAD(Rho)x -0.7949362E-16 GRAD(Rho)y 0.7704823E-18 GRAD(Rho)z 0.2433399E-16 Laplacian 0.1659326E+00 (-1/4)Del**2(Rho)) -0.4148316E-01 Diamond 0.7171356E-01 Metallicity 0.2341100E+01 Ellipticity 0.1957342E-01 Gb(Abramov) 0.4384148E-01 Vb(Abramov) -0.4619980E-01 Hb(Abramov) -0.2358319E-02 Ex_ueg -0.1172851E-01 Ec_ueg -0.2125956E-02 Delta_ex -0.1325282E-01 Delta_ec 0.4895222E-02 Delta_et -0.5011811E-01 Pxc 0.5516814E+01 Qxc -0.2707296E+01 3,-1 52 3 -1 -1.415160 3.019230 0.680929 Rho 0.1385337E+00 |GRAD(Rho)| 0.4986108E-15 GRAD(Rho)x -0.4440892E-15 GRAD(Rho)y 0.7936699E-17 GRAD(Rho)z -0.2265711E-15 Laplacian 0.5775817E+00 (-1/4)Del**2(Rho)) -0.1443954E+00 Diamond 0.1064515E+01 Metallicity 0.4425126E+01 Ellipticity 0.1394606E-01 Gb(Abramov) 0.2027583E+00 Vb(Abramov) -0.2611211E+00 Hb(Abramov) -0.5836284E-01 Ex_ueg -0.5294103E-01 Ec_ueg -0.7713598E-02 Delta_ex -0.6083992E-01 Delta_ec 0.1495698E-01 Delta_et -0.1968391E+00 Pxc 0.6863339E+01 Qxc -0.4067661E+01 3,-1 53 3 -1 -2.577329 3.778952 -0.000000 Rho 0.2237897E+00 |GRAD(Rho)| 0.1007251E-13 GRAD(Rho)x -0.3463945E-14 GRAD(Rho)y -0.9458146E-14 GRAD(Rho)z -0.9246862E-18 Laplacian 0.8084846E+00 (-1/4)Del**2(Rho)) -0.2021212E+00 Diamond 0.2644586E+01 Metallicity 0.7030859E+01 Ellipticity 0.1300044E-03 Gb(Abramov) 0.3715950E+00 Vb(Abramov) -0.5410688E+00 Hb(Abramov) -0.1694738E+00 Ex_ueg -0.1003472E+00 Ec_ueg -0.1332575E-01 Delta_ex -0.9601377E-01 Delta_ec 0.1839483E-01 Delta_et -0.2547037E+00 Pxc 0.7530325E+01 Qxc -0.5219606E+01 3,-1 54 3 -1 -1.415160 3.019230 -0.680929 Rho 0.1385337E+00 |GRAD(Rho)| 0.3797805E-15 GRAD(Rho)x -0.3322131E-15 GRAD(Rho)y -0.7771358E-16 GRAD(Rho)z 0.1668181E-15 Laplacian 0.5775817E+00 (-1/4)Del**2(Rho)) -0.1443954E+00 Diamond 0.1064515E+01 Metallicity 0.4425126E+01 Ellipticity 0.1394606E-01 Gb(Abramov) 0.2027583E+00 Vb(Abramov) -0.2611211E+00 Hb(Abramov) -0.5836284E-01 Ex_ueg -0.5294103E-01 Ec_ueg -0.7713598E-02 Delta_ex -0.6083992E-01 Delta_ec 0.1495698E-01 Delta_et -0.1968391E+00 Pxc 0.6863339E+01 Qxc -0.4067661E+01 3,-1 55 3 -1 -1.829070 1.612235 0.000000 Rho 0.2875762E-01 |GRAD(Rho)| 0.1369688E-12 GRAD(Rho)x -0.5747125E-14 GRAD(Rho)y 0.1368481E-12 GRAD(Rho)z -0.1376031E-15 Laplacian 0.1040321E+00 (-1/4)Del**2(Rho)) -0.2600803E-01 Diamond 0.2311633E-01 Metallicity 0.1787999E+01 Ellipticity 0.4464482E-01 Gb(Abramov) 0.2508907E-01 Vb(Abramov) -0.2417012E-01 Hb(Abramov) 0.9189552E-03 Ex_ueg -0.6507121E-02 Ec_ueg -0.1279703E-02 Delta_ex -0.7314061E-02 Delta_ec 0.2829687E-02 Delta_et -0.2570489E-01 Pxc 0.5084867E+01 Qxc -0.2584760E+01 3,-1 56 3 -1 -2.702857 2.428619 -0.714374 Rho 0.1684079E+00 |GRAD(Rho)| 0.3811332E-12 GRAD(Rho)x 0.1006567E-12 GRAD(Rho)y 0.3169955E-12 GRAD(Rho)z 0.1861306E-12 Laplacian 0.6570357E+00 (-1/4)Del**2(Rho)) -0.1642589E+00 Diamond 0.1528925E+01 Metallicity 0.5386354E+01 Ellipticity 0.3469125E-01 Gb(Abramov) 0.2569654E+00 Vb(Abramov) -0.3496719E+00 Hb(Abramov) -0.9270649E-01 Ex_ueg -0.6868601E-01 Ec_ueg -0.9632117E-02 Delta_ex -0.7260200E-01 Delta_ec 0.1617230E-01 Delta_et -0.2184720E+00 Pxc 0.7130936E+01 Qxc -0.4489280E+01 3,-1 57 3 -1 -2.702857 2.428619 0.714374 Rho 0.1684079E+00 |GRAD(Rho)| 0.3805027E-12 GRAD(Rho)x 0.1002502E-12 GRAD(Rho)y 0.3168334E-12 GRAD(Rho)z -0.1853343E-12 Laplacian 0.6570357E+00 (-1/4)Del**2(Rho)) -0.1642589E+00 Diamond 0.1528925E+01 Metallicity 0.5386354E+01 Ellipticity 0.3469125E-01 Gb(Abramov) 0.2569654E+00 Vb(Abramov) -0.3496719E+00 Hb(Abramov) -0.9270649E-01 Ex_ueg -0.6868601E-01 Ec_ueg -0.9632117E-02 Delta_ex -0.7260200E-01 Delta_ec 0.1617230E-01 Delta_et -0.2184720E+00 Pxc 0.7130936E+01 Qxc -0.4489280E+01 3,-1 58 3 +1 -0.513318 1.538065 0.823453 Rho 0.6389327E-02 |GRAD(Rho)| 0.7846435E-17 GRAD(Rho)x -0.7816420E-17 GRAD(Rho)y 0.6810145E-18 GRAD(Rho)z -0.7962110E-19 Laplacian 0.2554741E-01 (-1/4)Del**2(Rho)) -0.6386852E-02 Diamond 0.4905615E-03 Metallicity 0.5934146E+00 Ellipticity -0.1382672E+01 Gb(Abramov) 0.4889576E-02 Vb(Abramov) -0.3392301E-02 Hb(Abramov) 0.1497275E-02 Ex_ueg -0.8756393E-03 Ec_ueg -0.2071826E-03 Delta_ex -0.1106536E-02 Delta_ec 0.4003337E-03 Delta_et -0.2497505E-02 Pxc 0.4226413E+01 Qxc -0.2764035E+01 3,+1 59 3 +1 -0.513318 1.538065 -0.823453 Rho 0.6389327E-02 |GRAD(Rho)| 0.1028509E-16 GRAD(Rho)x -0.4868745E-17 GRAD(Rho)y -0.7911288E-17 GRAD(Rho)z 0.4414736E-17 Laplacian 0.2554741E-01 (-1/4)Del**2(Rho)) -0.6386852E-02 Diamond 0.4905615E-03 Metallicity 0.5934146E+00 Ellipticity -0.1382672E+01 Gb(Abramov) 0.4889576E-02 Vb(Abramov) -0.3392301E-02 Hb(Abramov) 0.1497275E-02 Ex_ueg -0.8756393E-03 Ec_ueg -0.2071826E-03 Delta_ex -0.1106536E-02 Delta_ec 0.4003337E-03 Delta_et -0.2497505E-02 Pxc 0.4226413E+01 Qxc -0.2764035E+01 3,+1 60 3 +1 -1.212559 1.727317 -2.090901 Rho 0.4692550E-02 |GRAD(Rho)| 0.4036773E-17 GRAD(Rho)x -0.8183132E-19 GRAD(Rho)y -0.3292761E-17 GRAD(Rho)z -0.2333788E-17 Laplacian 0.1910389E-01 (-1/4)Del**2(Rho)) -0.4775973E-02 Diamond 0.4388905E-03 Metallicity 0.4744306E+00 Ellipticity -0.4605710E+01 Gb(Abramov) 0.3561627E-02 Vb(Abramov) -0.2347281E-02 Hb(Abramov) 0.1214346E-02 Ex_ueg -0.5802256E-03 Ec_ueg -0.1337060E-03 Delta_ex -0.9684478E-03 Delta_ec 0.6553506E-03 Delta_et -0.3469986E-02 Pxc 0.4339562E+01 Qxc -0.1477755E+01 3,+1 61 3 +3 -0.959460 1.355053 -1.600908 Rho 0.3882591E-02 |GRAD(Rho)| 0.5017223E-16 GRAD(Rho)x -0.1516655E-16 GRAD(Rho)y -0.2902951E-16 GRAD(Rho)z 0.3800679E-16 Laplacian 0.1620350E-01 (-1/4)Del**2(Rho)) -0.4050875E-02 Diamond 0.1171880E-03 Metallicity 0.4078875E+00 Ellipticity -0.2067908E+00 Gb(Abramov) 0.2975967E-02 Vb(Abramov) -0.1901059E-02 Hb(Abramov) 0.1074908E-02 Ex_ueg -0.4506927E-03 Ec_ueg -0.9914766E-04 Delta_ex -0.5704409E-03 Delta_ec 0.1575544E-03 Delta_et -0.9383786E-03 Pxc 0.4545671E+01 Qxc -0.3620596E+01 3,+3 62 3 +3 -0.959460 1.355053 1.600908 Rho 0.3882591E-02 |GRAD(Rho)| 0.4660100E-16 GRAD(Rho)x 0.3930826E-16 GRAD(Rho)y -0.2474522E-16 GRAD(Rho)z -0.3766756E-17 Laplacian 0.1620350E-01 (-1/4)Del**2(Rho)) -0.4050875E-02 Diamond 0.1171880E-03 Metallicity 0.4078875E+00 Ellipticity -0.2067908E+00 Gb(Abramov) 0.2975967E-02 Vb(Abramov) -0.1901059E-02 Hb(Abramov) 0.1074908E-02 Ex_ueg -0.4506927E-03 Ec_ueg -0.9914766E-04 Delta_ex -0.5704409E-03 Delta_ec 0.1575544E-03 Delta_et -0.9383786E-03 Pxc 0.4545671E+01 Qxc -0.3620596E+01 3,+3 63 3 +1 -1.212559 1.727317 2.090901 Rho 0.4692550E-02 |GRAD(Rho)| 0.8714490E-17 GRAD(Rho)x -0.2225433E-17 GRAD(Rho)y -0.7330700E-17 GRAD(Rho)z 0.4153386E-17 Laplacian 0.1910389E-01 (-1/4)Del**2(Rho)) -0.4775973E-02 Diamond 0.4388905E-03 Metallicity 0.4744306E+00 Ellipticity -0.4605710E+01 Gb(Abramov) 0.3561627E-02 Vb(Abramov) -0.2347281E-02 Hb(Abramov) 0.1214346E-02 Ex_ueg -0.5802256E-03 Ec_ueg -0.1337060E-03 Delta_ex -0.9684478E-03 Delta_ec 0.6553506E-03 Delta_et -0.3469986E-02 Pxc 0.4339562E+01 Qxc -0.1477755E+01 3,+1 64 3 +1 -2.295897 1.232648 0.628808 Rho 0.2194415E-01 |GRAD(Rho)| 0.2174647E-15 GRAD(Rho)x -0.1627664E-15 GRAD(Rho)y 0.1293781E-15 GRAD(Rho)z 0.6371270E-16 Laplacian 0.8483245E-01 (-1/4)Del**2(Rho)) -0.2120811E-01 Diamond 0.1019981E-01 Metallicity 0.1397169E+01 Ellipticity -0.6018104E+01 Gb(Abramov) 0.1907730E-01 Vb(Abramov) -0.1694648E-01 Hb(Abramov) 0.2130818E-02 Ex_ueg -0.4537431E-02 Ec_ueg -0.9361228E-03 Delta_ex -0.5216061E-02 Delta_ec 0.1653323E-02 Delta_et -0.1406376E-01 Pxc 0.4847046E+01 Qxc -0.3154894E+01 3,+1 65 3 +1 -2.295897 1.232648 -0.628808 Rho 0.2194415E-01 |GRAD(Rho)| 0.1981845E-15 GRAD(Rho)x -0.1592709E-15 GRAD(Rho)y 0.1019195E-15 GRAD(Rho)z -0.5934879E-16 Laplacian 0.8483245E-01 (-1/4)Del**2(Rho)) -0.2120811E-01 Diamond 0.1019981E-01 Metallicity 0.1397169E+01 Ellipticity -0.6018104E+01 Gb(Abramov) 0.1907730E-01 Vb(Abramov) -0.1694648E-01 Hb(Abramov) 0.2130818E-02 Ex_ueg -0.4537431E-02 Ec_ueg -0.9361228E-03 Delta_ex -0.5216061E-02 Delta_ec 0.1653323E-02 Delta_et -0.1406376E-01 Pxc 0.4847046E+01 Qxc -0.3154894E+01 3,+1 66 3 -1 0.264161 1.039304 -3.469793 Rho 0.9194883E-01 |GRAD(Rho)| 0.6003878E-13 GRAD(Rho)x -0.7098111E-14 GRAD(Rho)y -0.5638086E-13 GRAD(Rho)z 0.1937707E-13 Laplacian 0.3729037E+00 (-1/4)Del**2(Rho)) -0.9322593E-01 Diamond 0.4154010E+00 Metallicity 0.3461467E+01 Ellipticity 0.1697282E-01 Gb(Abramov) 0.1159337E+00 Vb(Abramov) -0.1386415E+00 Hb(Abramov) -0.2270776E-01 Ex_ueg -0.3065114E-01 Ec_ueg -0.4839979E-02 Delta_ex -0.3557041E-01 Delta_ec 0.1046415E-01 Delta_et -0.1276502E+00 Pxc 0.6332909E+01 Qxc -0.3399263E+01 3,-1 67 3 -1 0.264161 1.039304 3.469793 Rho 0.9194883E-01 |GRAD(Rho)| 0.6014922E-13 GRAD(Rho)x -0.7137062E-14 GRAD(Rho)y -0.5649616E-13 GRAD(Rho)z -0.1936942E-13 Laplacian 0.3729037E+00 (-1/4)Del**2(Rho)) -0.9322593E-01 Diamond 0.4154010E+00 Metallicity 0.3461467E+01 Ellipticity 0.1697282E-01 Gb(Abramov) 0.1159337E+00 Vb(Abramov) -0.1386415E+00 Hb(Abramov) -0.2270776E-01 Ex_ueg -0.3065114E-01 Ec_ueg -0.4839979E-02 Delta_ex -0.3557041E-01 Delta_ec 0.1046415E-01 Delta_et -0.1276502E+00 Pxc 0.6332909E+01 Qxc -0.3399263E+01 3,-1 68 3 -1 0.117502 3.016116 1.563700 Rho 0.1338125E+00 |GRAD(Rho)| 0.2319986E-13 GRAD(Rho)x 0.1216110E-13 GRAD(Rho)y 0.1704598E-13 GRAD(Rho)z 0.9988782E-14 Laplacian 0.5591827E+00 (-1/4)Del**2(Rho)) -0.1397957E+00 Diamond 0.9894501E+00 Metallicity 0.4314072E+01 Ellipticity 0.1226371E-01 Gb(Abramov) 0.1937119E+00 Vb(Abramov) -0.2476281E+00 Hb(Abramov) -0.5391621E-01 Ex_ueg -0.5054918E-01 Ec_ueg -0.7415481E-02 Delta_ex -0.5841888E-01 Delta_ec 0.1462092E-01 Delta_et -0.1914191E+00 Pxc 0.6816709E+01 Qxc -0.3995567E+01 3,-1 69 3 -1 0.117502 3.016116 -1.563700 Rho 0.1338125E+00 |GRAD(Rho)| 0.2432896E-13 GRAD(Rho)x 0.1595858E-13 GRAD(Rho)y 0.1082041E-13 GRAD(Rho)z -0.1483715E-13 Laplacian 0.5591827E+00 (-1/4)Del**2(Rho)) -0.1397957E+00 Diamond 0.9894501E+00 Metallicity 0.4314072E+01 Ellipticity 0.1226371E-01 Gb(Abramov) 0.1937119E+00 Vb(Abramov) -0.2476281E+00 Hb(Abramov) -0.5391621E-01 Ex_ueg -0.5054918E-01 Ec_ueg -0.7415481E-02 Delta_ex -0.5841888E-01 Delta_ec 0.1462092E-01 Delta_et -0.1914191E+00 Pxc 0.6816709E+01 Qxc -0.3995567E+01 3,-1 70 3 +1 -0.004494 3.119985 -0.000000 Rho 0.1285906E-01 |GRAD(Rho)| 0.7516437E-17 GRAD(Rho)x -0.5886175E-17 GRAD(Rho)y -0.2146329E-17 GRAD(Rho)z 0.4152474E-17 Laplacian 0.6450831E-01 (-1/4)Del**2(Rho)) -0.1612708E-01 Diamond 0.2765683E-02 Metallicity 0.7539563E+00 Ellipticity -0.1241984E+01 Gb(Abramov) 0.1277790E-01 Vb(Abramov) -0.9428730E-02 Hb(Abramov) 0.3349174E-02 Ex_ueg -0.2225003E-02 Ec_ueg -0.4993700E-03 Delta_ex -0.3209250E-02 Delta_ec 0.8013636E-03 Delta_et -0.6137592E-02 Pxc 0.4455621E+01 Qxc -0.4004736E+01 3,+1 71 3 +1 0.945353 1.551014 -0.000000 Rho 0.6283962E-02 |GRAD(Rho)| 0.4692399E-14 GRAD(Rho)x 0.1496145E-14 GRAD(Rho)y -0.3666989E-14 GRAD(Rho)z -0.2516615E-14 Laplacian 0.2510172E-01 (-1/4)Del**2(Rho)) -0.6275431E-02 Diamond 0.4707240E-03 Metallicity 0.5874428E+00 Ellipticity -0.1376785E+01 Gb(Abramov) 0.4798030E-02 Vb(Abramov) -0.3320629E-02 Hb(Abramov) 0.1477401E-02 Ex_ueg -0.8564391E-03 Ec_ueg -0.2025786E-03 Delta_ex -0.1082520E-02 Delta_ec 0.3926939E-03 Delta_et -0.2439449E-02 Pxc 0.4227688E+01 Qxc -0.2756652E+01 3,+1 72 3 -1 0.732470 2.422685 -2.694512 Rho 0.1688463E+00 |GRAD(Rho)| 0.3289286E-11 GRAD(Rho)x -0.1199197E-11 GRAD(Rho)y -0.1572150E-11 GRAD(Rho)z -0.2628626E-11 Laplacian 0.6579345E+00 (-1/4)Del**2(Rho)) -0.1644836E+00 Diamond 0.1537778E+01 Metallicity 0.5402355E+01 Ellipticity 0.3462890E-01 Gb(Abramov) 0.2577556E+00 Vb(Abramov) -0.3510275E+00 Hb(Abramov) -0.9327194E-01 Ex_ueg -0.6892453E-01 Ec_ueg -0.9660671E-02 Delta_ex -0.7276531E-01 Delta_ec 0.1621356E-01 Delta_et -0.2191783E+00 Pxc 0.7134549E+01 Qxc -0.4487930E+01 3,-1 73 3 -1 1.294846 3.024195 -0.882835 Rho 0.1372782E+00 |GRAD(Rho)| 0.4068365E-15 GRAD(Rho)x -0.7264832E-16 GRAD(Rho)y -0.5461668E-17 GRAD(Rho)z -0.4002603E-15 Laplacian 0.5738467E+00 (-1/4)Del**2(Rho)) -0.1434617E+00 Diamond 0.1048171E+01 Metallicity 0.4386856E+01 Ellipticity 0.1321457E-01 Gb(Abramov) 0.2005321E+00 Vb(Abramov) -0.2576025E+00 Hb(Abramov) -0.5707039E-01 Ex_ueg -0.5230228E-01 Ec_ueg -0.7634180E-02 Delta_ex -0.6033583E-01 Delta_ec 0.1493402E-01 Delta_et -0.1963456E+00 Pxc 0.6851067E+01 Qxc -0.4040159E+01 3,-1 74 3 -1 1.294846 3.024195 0.882835 Rho 0.1372782E+00 |GRAD(Rho)| 0.2834349E-12 GRAD(Rho)x 0.2690826E-12 GRAD(Rho)y -0.1280753E-13 GRAD(Rho)z -0.8812398E-13 Laplacian 0.5738467E+00 (-1/4)Del**2(Rho)) -0.1434617E+00 Diamond 0.1048171E+01 Metallicity 0.4386856E+01 Ellipticity 0.1321457E-01 Gb(Abramov) 0.2005321E+00 Vb(Abramov) -0.2576025E+00 Hb(Abramov) -0.5707039E-01 Ex_ueg -0.5230228E-01 Ec_ueg -0.7634180E-02 Delta_ex -0.6033583E-01 Delta_ec 0.1493402E-01 Delta_et -0.1963456E+00 Pxc 0.6851067E+01 Qxc -0.4040159E+01 3,-1 75 3 -1 0.732470 2.422685 2.694512 Rho 0.1688463E+00 |GRAD(Rho)| 0.4536172E-12 GRAD(Rho)x 0.1689800E-12 GRAD(Rho)y 0.2483594E-12 GRAD(Rho)z -0.3398999E-12 Laplacian 0.6579345E+00 (-1/4)Del**2(Rho)) -0.1644836E+00 Diamond 0.1537778E+01 Metallicity 0.5402355E+01 Ellipticity 0.3462890E-01 Gb(Abramov) 0.2577556E+00 Vb(Abramov) -0.3510275E+00 Hb(Abramov) -0.9327195E-01 Ex_ueg -0.6892453E-01 Ec_ueg -0.9660671E-02 Delta_ex -0.7276531E-01 Delta_ec 0.1621356E-01 Delta_et -0.2191783E+00 Pxc 0.7134549E+01 Qxc -0.4487930E+01 3,-1 76 3 -1 1.287375 3.773212 -2.232897 Rho 0.2235114E+00 |GRAD(Rho)| 0.2140332E-10 GRAD(Rho)x 0.4222501E-11 GRAD(Rho)y 0.1955478E-10 GRAD(Rho)z -0.7608092E-11 Laplacian 0.8096593E+00 (-1/4)Del**2(Rho)) -0.2024148E+00 Diamond 0.2644105E+01 Metallicity 0.7006110E+01 Ellipticity 0.7769377E-03 Gb(Abramov) 0.3713000E+00 Vb(Abramov) -0.5401851E+00 Hb(Abramov) -0.1688852E+00 Ex_ueg -0.1001808E+00 Ec_ueg -0.1330676E-01 Delta_ex -0.9612021E-01 Delta_ec 0.1842434E-01 Delta_et -0.2550794E+00 Pxc 0.7528569E+01 Qxc -0.5217023E+01 3,-1 77 3 +1 2.429102 1.749130 0.000000 Rho 0.4568905E-02 |GRAD(Rho)| 0.5766785E-15 GRAD(Rho)x 0.3680791E-15 GRAD(Rho)y 0.4439316E-15 GRAD(Rho)z 0.7308669E-18 Laplacian 0.1864578E-01 (-1/4)Del**2(Rho)) -0.4661444E-02 Diamond 0.4174526E-03 Metallicity 0.4649285E+00 Ellipticity -0.4370602E+01 Gb(Abramov) 0.3468836E-02 Vb(Abramov) -0.2276228E-02 Hb(Abramov) 0.1192608E-02 Ex_ueg -0.5599310E-03 Ec_ueg -0.1284084E-03 Delta_ex -0.9449460E-03 Delta_ec 0.6474421E-03 Delta_et -0.3397539E-02 Pxc 0.4360547E+01 Qxc -0.1459507E+01 3,+1 78 3 -1 1.287375 3.773212 2.232897 Rho 0.2235114E+00 |GRAD(Rho)| 0.2140287E-10 GRAD(Rho)x 0.4222417E-11 GRAD(Rho)y 0.1955425E-10 GRAD(Rho)z 0.7608232E-11 Laplacian 0.8096593E+00 (-1/4)Del**2(Rho)) -0.2024148E+00 Diamond 0.2644105E+01 Metallicity 0.7006110E+01 Ellipticity 0.7769377E-03 Gb(Abramov) 0.3713000E+00 Vb(Abramov) -0.5401851E+00 Hb(Abramov) -0.1688852E+00 Ex_ueg -0.1001808E+00 Ec_ueg -0.1330676E-01 Delta_ex -0.9612021E-01 Delta_ec 0.1842434E-01 Delta_et -0.2550794E+00 Pxc 0.7528569E+01 Qxc -0.5217023E+01 3,-1 79 3 -1 0.893280 1.622028 -1.568218 Rho 0.2978710E-01 |GRAD(Rho)| 0.4826482E-14 GRAD(Rho)x -0.1267977E-14 GRAD(Rho)y -0.3793137E-14 GRAD(Rho)z -0.2701716E-14 Laplacian 0.1083255E+00 (-1/4)Del**2(Rho)) -0.2708137E-01 Diamond 0.2564529E-01 Metallicity 0.1820803E+01 Ellipticity 0.4109045E-01 Gb(Abramov) 0.2627255E-01 Vb(Abramov) -0.2546373E-01 Hb(Abramov) 0.8088163E-03 Ex_ueg -0.6819555E-02 Ec_ueg -0.1332631E-02 Delta_ex -0.7716193E-02 Delta_ec 0.3006455E-02 Delta_et -0.2757104E-01 Pxc 0.5117363E+01 Qxc -0.2566542E+01 3,-1 80 3 -1 1.975532 2.433430 -1.980803 Rho 0.1737408E+00 |GRAD(Rho)| 0.3286051E-13 GRAD(Rho)x -0.2597681E-13 GRAD(Rho)y -0.5332703E-14 GRAD(Rho)z -0.1940569E-13 Laplacian 0.6773668E+00 (-1/4)Del**2(Rho)) -0.1693417E+00 Diamond 0.1634554E+01 Metallicity 0.5503329E+01 Ellipticity 0.3853453E-01 Gb(Abramov) 0.2682183E+00 Vb(Abramov) -0.3670949E+00 Hb(Abramov) -0.9887661E-01 Ex_ueg -0.7160126E-01 Ec_ueg -0.9980210E-02 Delta_ex -0.7541959E-01 Delta_ec 0.1651216E-01 Delta_et -0.2237879E+00 Pxc 0.7174324E+01 Qxc -0.4567518E+01 3,-1 81 3 -1 1.975532 2.433430 1.980803 Rho 0.1737408E+00 |GRAD(Rho)| 0.3254911E-13 GRAD(Rho)x -0.2560200E-13 GRAD(Rho)y -0.5175602E-14 GRAD(Rho)z 0.1942153E-13 Laplacian 0.6773668E+00 (-1/4)Del**2(Rho)) -0.1693417E+00 Diamond 0.1634554E+01 Metallicity 0.5503329E+01 Ellipticity 0.3853453E-01 Gb(Abramov) 0.2682183E+00 Vb(Abramov) -0.3670949E+00 Hb(Abramov) -0.9887661E-01 Ex_ueg -0.7160126E-01 Ec_ueg -0.9980210E-02 Delta_ex -0.7541959E-01 Delta_ec 0.1651216E-01 Delta_et -0.2237879E+00 Pxc 0.7174324E+01 Qxc -0.4567518E+01 3,-1 82 3 +3 1.945359 -1.275226 0.000000 Rho 0.2811440E-02 |GRAD(Rho)| 0.3730616E-17 GRAD(Rho)x -0.3389826E-17 GRAD(Rho)y 0.7948345E-18 GRAD(Rho)z -0.1339708E-17 Laplacian 0.1065511E-01 (-1/4)Del**2(Rho)) -0.2663778E-02 Diamond 0.4941079E-04 Metallicity 0.3621901E+00 Ellipticity -0.8224123E+00 Gb(Abramov) 0.1936651E-02 Vb(Abramov) -0.1209524E-02 Hb(Abramov) 0.7271269E-03 Ex_ueg -0.2930602E-03 Ec_ueg -0.5398121E-04 Delta_ex -0.3456763E-03 Delta_ec 0.1021439E-03 Delta_et -0.5630061E-03 Pxc 0.5428929E+01 Qxc -0.3384209E+01 3,+3 83 3 +1 1.834261 1.053864 -1.669875 Rho 0.2008548E-01 |GRAD(Rho)| 0.4329396E-16 GRAD(Rho)x 0.3793684E-16 GRAD(Rho)y 0.1110873E-16 GRAD(Rho)z -0.1765672E-16 Laplacian 0.7557761E-01 (-1/4)Del**2(Rho)) -0.1889440E-01 Diamond 0.7381344E-02 Metallicity 0.1353185E+01 Ellipticity -0.3170595E+01 Gb(Abramov) 0.1685754E-01 Vb(Abramov) -0.1482067E-01 Hb(Abramov) 0.2036864E-02 Ex_ueg -0.4032380E-02 Ec_ueg -0.8446106E-03 Delta_ex -0.4445107E-02 Delta_ec 0.1299630E-02 Delta_et -0.1085838E-01 Pxc 0.4774247E+01 Qxc -0.3420286E+01 3,+1 84 3 +1 1.834261 1.053864 1.669875 Rho 0.2008548E-01 |GRAD(Rho)| 0.9890833E-17 GRAD(Rho)x -0.8219694E-17 GRAD(Rho)y 0.5501381E-17 GRAD(Rho)z -0.3916545E-20 Laplacian 0.7557761E-01 (-1/4)Del**2(Rho)) -0.1889440E-01 Diamond 0.7381344E-02 Metallicity 0.1353185E+01 Ellipticity -0.3170595E+01 Gb(Abramov) 0.1685754E-01 Vb(Abramov) -0.1482067E-01 Hb(Abramov) 0.2036864E-02 Ex_ueg -0.4032380E-02 Ec_ueg -0.8446106E-03 Delta_ex -0.4445107E-02 Delta_ec 0.1299630E-02 Delta_et -0.1085838E-01 Pxc 0.4774247E+01 Qxc -0.3420286E+01 3,+1 85 3 +1 -2.765204 0.105235 0.000000 Rho 0.2606133E-01 |GRAD(Rho)| 0.4296019E-16 GRAD(Rho)x -0.3674595E-16 GRAD(Rho)y -0.1560853E-16 GRAD(Rho)z 0.1586464E-16 Laplacian 0.1021495E+00 (-1/4)Del**2(Rho)) -0.2553738E-01 Diamond 0.1462065E-01 Metallicity 0.1545389E+01 Ellipticity -0.4931655E+01 Gb(Abramov) 0.2360245E-01 Vb(Abramov) -0.2166752E-01 Hb(Abramov) 0.1934928E-02 Ex_ueg -0.5706641E-02 Ec_ueg -0.1142298E-02 Delta_ex -0.6472839E-02 Delta_ec 0.1820263E-02 Delta_et -0.1621395E-01 Pxc 0.4995756E+01 Qxc -0.3555991E+01 3,+1 86 3 +1 -0.920164 0.247404 -1.544352 Rho 0.8855393E-02 |GRAD(Rho)| 0.3166076E-13 GRAD(Rho)x 0.3164212E-13 GRAD(Rho)y -0.8556930E-15 GRAD(Rho)z 0.6691425E-15 Laplacian 0.3800464E-01 (-1/4)Del**2(Rho)) -0.9501161E-02 Diamond 0.1088439E-02 Metallicity 0.6872629E+00 Ellipticity -0.1384103E+01 Gb(Abramov) 0.7422406E-02 Vb(Abramov) -0.5343652E-02 Hb(Abramov) 0.2078754E-02 Ex_ueg -0.1353097E-02 Ec_ueg -0.3164215E-03 Delta_ex -0.1762125E-02 Delta_ec 0.5579926E-03 Delta_et -0.3823954E-02 Pxc 0.4276247E+01 Qxc -0.3157971E+01 3,+1 87 3 +1 -0.920164 0.247404 1.544352 Rho 0.8855393E-02 |GRAD(Rho)| 0.3166382E-13 GRAD(Rho)x 0.3164539E-13 GRAD(Rho)y -0.8541209E-15 GRAD(Rho)z -0.6610652E-15 Laplacian 0.3800464E-01 (-1/4)Del**2(Rho)) -0.9501161E-02 Diamond 0.1088439E-02 Metallicity 0.6872629E+00 Ellipticity -0.1384103E+01 Gb(Abramov) 0.7422406E-02 Vb(Abramov) -0.5343652E-02 Hb(Abramov) 0.2078754E-02 Ex_ueg -0.1353097E-02 Ec_ueg -0.3164215E-03 Delta_ex -0.1762125E-02 Delta_ec 0.5579926E-03 Delta_et -0.3823954E-02 Pxc 0.4276247E+01 Qxc -0.3157971E+01 3,+1 88 3 +3 -0.011640 1.814888 -0.000000 Rho 0.3716992E-02 |GRAD(Rho)| 0.1054816E-14 GRAD(Rho)x 0.1789738E-15 GRAD(Rho)y 0.9660241E-15 GRAD(Rho)z -0.3839296E-15 Laplacian 0.1493304E-01 (-1/4)Del**2(Rho)) -0.3733259E-02 Diamond 0.8145469E-04 Metallicity 0.4115769E+00 Ellipticity -0.9360250E-01 Gb(Abramov) 0.2744927E-02 Vb(Abramov) -0.1756594E-02 Hb(Abramov) 0.9883325E-03 Ex_ueg -0.4252463E-03 Ec_ueg -0.9212456E-04 Delta_ex -0.4919645E-03 Delta_ec 0.9508312E-04 Delta_et -0.6273027E-03 Pxc 0.4615993E+01 Qxc -0.5174047E+01 3,+3 89 3 -1 1.124589 -0.068538 3.527018 Rho 0.1359142E+00 |GRAD(Rho)| 0.4578146E-13 GRAD(Rho)x -0.3842646E-13 GRAD(Rho)y -0.7460454E-14 GRAD(Rho)z -0.2374219E-13 Laplacian 0.5283511E+00 (-1/4)Del**2(Rho)) -0.1320878E+00 Diamond 0.9627029E+00 Metallicity 0.4685958E+01 Ellipticity 0.3647373E-01 Gb(Abramov) 0.1912182E+00 Vb(Abramov) -0.2503485E+00 Hb(Abramov) -0.5913037E-01 Ex_ueg -0.5161050E-01 Ec_ueg -0.7548010E-02 Delta_ex -0.5552177E-01 Delta_ec 0.1396867E-01 Delta_et -0.1837371E+00 Pxc 0.6837630E+01 Qxc -0.3974735E+01 3,-1 90 3 +1 1.537142 0.110238 -2.261511 Rho 0.2406744E-01 |GRAD(Rho)| 0.3555043E-14 GRAD(Rho)x 0.3107262E-14 GRAD(Rho)y -0.6309939E-15 GRAD(Rho)z -0.1607826E-14 Laplacian 0.9219173E-01 (-1/4)Del**2(Rho)) -0.2304793E-01 Diamond 0.1120444E-01 Metallicity 0.1499585E+01 Ellipticity -0.3354420E+01 Gb(Abramov) 0.2112568E-01 Vb(Abramov) -0.1920342E-01 Hb(Abramov) 0.1922256E-02 Ex_ueg -0.5132058E-02 Ec_ueg -0.1041877E-02 Delta_ex -0.5648721E-02 Delta_ec 0.1515769E-02 Delta_et -0.1326833E-01 Pxc 0.4925783E+01 Qxc -0.3726636E+01 3,+1 91 3 -1 1.124589 -0.068538 -3.527018 Rho 0.1359142E+00 |GRAD(Rho)| 0.8825662E-13 GRAD(Rho)x -0.6236653E-13 GRAD(Rho)y -0.6079749E-13 GRAD(Rho)z -0.1425872E-13 Laplacian 0.5283511E+00 (-1/4)Del**2(Rho)) -0.1320878E+00 Diamond 0.9627029E+00 Metallicity 0.4685958E+01 Ellipticity 0.3647373E-01 Gb(Abramov) 0.1912182E+00 Vb(Abramov) -0.2503485E+00 Hb(Abramov) -0.5913037E-01 Ex_ueg -0.5161050E-01 Ec_ueg -0.7548010E-02 Delta_ex -0.5552177E-01 Delta_ec 0.1396867E-01 Delta_et -0.1837371E+00 Pxc 0.6837630E+01 Qxc -0.3974735E+01 3,-1 92 3 +1 1.801089 0.262304 -0.000000 Rho 0.7994097E-02 |GRAD(Rho)| 0.7388263E-14 GRAD(Rho)x -0.5155041E-14 GRAD(Rho)y 0.2436378E-14 GRAD(Rho)z -0.4698515E-14 Laplacian 0.3357220E-01 (-1/4)Del**2(Rho)) -0.8393049E-02 Diamond 0.8684829E-03 Metallicity 0.6560179E+00 Ellipticity -0.1406019E+01 Gb(Abramov) 0.6513031E-02 Vb(Abramov) -0.4633013E-02 Hb(Abramov) 0.1880018E-02 Ex_ueg -0.1180532E-02 Ec_ueg -0.2779524E-03 Delta_ex -0.1533091E-02 Delta_ec 0.5213246E-03 Delta_et -0.3456175E-02 Pxc 0.4247244E+01 Qxc -0.2940761E+01 3,+1 93 3 +1 1.537142 0.110238 2.261511 Rho 0.2406744E-01 |GRAD(Rho)| 0.2435516E-14 GRAD(Rho)x -0.1483276E-14 GRAD(Rho)y 0.3912390E-15 GRAD(Rho)z -0.1891709E-14 Laplacian 0.9219173E-01 (-1/4)Del**2(Rho)) -0.2304793E-01 Diamond 0.1120444E-01 Metallicity 0.1499585E+01 Ellipticity -0.3354420E+01 Gb(Abramov) 0.2112568E-01 Vb(Abramov) -0.1920342E-01 Hb(Abramov) 0.1922256E-02 Ex_ueg -0.5132058E-02 Ec_ueg -0.1041877E-02 Delta_ex -0.5648721E-02 Delta_ec 0.1515769E-02 Delta_et -0.1326833E-01 Pxc 0.4925783E+01 Qxc -0.3726636E+01 3,+1 94 3 -1 1.880910 0.160428 -1.548333 Rho 0.3604769E-01 |GRAD(Rho)| 0.5023907E-14 GRAD(Rho)x -0.4656984E-14 GRAD(Rho)y 0.1094152E-14 GRAD(Rho)z 0.1534591E-14 Laplacian 0.1360761E+00 (-1/4)Del**2(Rho)) -0.3401902E-01 Diamond 0.4507540E-01 Metallicity 0.1992020E+01 Ellipticity 0.3423346E-01 Gb(Abramov) 0.3397378E-01 Vb(Abramov) -0.3392853E-01 Hb(Abramov) 0.4524651E-04 Ex_ueg -0.8794711E-02 Ec_ueg -0.1659570E-02 Delta_ex -0.1038278E-01 Delta_ec 0.4166312E-02 Delta_et -0.4025847E-01 Pxc 0.5299393E+01 Qxc -0.2492080E+01 3,-1 95 3 -1 1.880910 0.160428 1.548333 Rho 0.3604769E-01 |GRAD(Rho)| 0.4781731E-14 GRAD(Rho)x -0.4424463E-14 GRAD(Rho)y 0.1041431E-14 GRAD(Rho)z -0.1484759E-14 Laplacian 0.1360761E+00 (-1/4)Del**2(Rho)) -0.3401902E-01 Diamond 0.4507540E-01 Metallicity 0.1992020E+01 Ellipticity 0.3423346E-01 Gb(Abramov) 0.3397378E-01 Vb(Abramov) -0.3392853E-01 Hb(Abramov) 0.4524651E-04 Ex_ueg -0.8794711E-02 Ec_ueg -0.1659570E-02 Delta_ex -0.1038278E-01 Delta_ec 0.4166312E-02 Delta_et -0.4025847E-01 Pxc 0.5299393E+01 Qxc -0.2492080E+01 3,-1 96 3 -1 0.389125 0.163759 -2.381893 Rho 0.4590212E-01 |GRAD(Rho)| 0.2740846E-16 GRAD(Rho)x -0.4835923E-17 GRAD(Rho)y 0.1838337E-16 GRAD(Rho)z -0.1974561E-16 Laplacian 0.1701417E+00 (-1/4)Del**2(Rho)) -0.4253543E-01 Diamond 0.7628158E-01 Metallicity 0.2383363E+01 Ellipticity 0.1924308E-01 Gb(Abramov) 0.4525319E-01 Vb(Abramov) -0.4797094E-01 Hb(Abramov) -0.2717754E-02 Ex_ueg -0.1213842E-01 Ec_ueg -0.2189643E-02 Delta_ex -0.1368314E-01 Delta_ec 0.5029428E-02 Delta_et -0.5184633E-01 Pxc 0.5543561E+01 Qxc -0.2720615E+01 3,-1 97 3 +1 1.928536 -1.598465 0.000000 Rho 0.2858576E-02 |GRAD(Rho)| 0.6582607E-16 GRAD(Rho)x -0.6319543E-16 GRAD(Rho)y 0.1267627E-16 GRAD(Rho)z 0.1336866E-16 Laplacian 0.1021021E-01 (-1/4)Del**2(Rho)) -0.2552553E-02 Diamond 0.6000445E-04 Metallicity 0.3885928E+00 Ellipticity -0.1133148E+01 Gb(Abramov) 0.1867019E-02 Vb(Abramov) -0.1181486E-02 Hb(Abramov) 0.6855338E-03 Ex_ueg -0.2996297E-03 Ec_ueg -0.5595562E-04 Delta_ex -0.3552484E-03 Delta_ec 0.1383477E-03 Delta_et -0.7106046E-03 Pxc 0.5354773E+01 Qxc -0.2567795E+01 3,+1 98 3 -1 0.389125 0.163759 2.381893 Rho 0.4590212E-01 |GRAD(Rho)| 0.6770562E-16 GRAD(Rho)x 0.6548200E-17 GRAD(Rho)y 0.1503526E-16 GRAD(Rho)z -0.6568952E-16 Laplacian 0.1701417E+00 (-1/4)Del**2(Rho)) -0.4253543E-01 Diamond 0.7628158E-01 Metallicity 0.2383363E+01 Ellipticity 0.1924308E-01 Gb(Abramov) 0.4525319E-01 Vb(Abramov) -0.4797094E-01 Hb(Abramov) -0.2717754E-02 Ex_ueg -0.1213842E-01 Ec_ueg -0.2189643E-02 Delta_ex -0.1368314E-01 Delta_ec 0.5029428E-02 Delta_et -0.5184633E-01 Pxc 0.5543561E+01 Qxc -0.2720615E+01 3,-1 99 3 +3 1.859534 1.350928 -0.000000 Rho 0.3687753E-02 |GRAD(Rho)| 0.1706013E-15 GRAD(Rho)x -0.8254167E-16 GRAD(Rho)y -0.9514552E-16 GRAD(Rho)z -0.1150609E-15 Laplacian 0.1530621E-01 (-1/4)Del**2(Rho)) -0.3826553E-02 Diamond 0.1024795E-03 Metallicity 0.3962918E+00 Ellipticity -0.2520066E+00 Gb(Abramov) 0.2803774E-02 Vb(Abramov) -0.1780995E-02 Hb(Abramov) 0.1022779E-02 Ex_ueg -0.4207920E-03 Ec_ueg -0.9088605E-04 Delta_ex -0.5309147E-03 Delta_ec 0.1469176E-03 Delta_et -0.8664910E-03 Pxc 0.4629885E+01 Qxc -0.3613691E+01 3,+3 100 3 -1 -2.291357 0.155088 0.848667 Rho 0.4473456E-01 |GRAD(Rho)| 0.2314594E-16 GRAD(Rho)x -0.1333018E-16 GRAD(Rho)y -0.5340225E-17 GRAD(Rho)z 0.1815276E-16 Laplacian 0.1659326E+00 (-1/4)Del**2(Rho)) -0.4148316E-01 Diamond 0.7171356E-01 Metallicity 0.2341100E+01 Ellipticity 0.1957342E-01 Gb(Abramov) 0.4384148E-01 Vb(Abramov) -0.4619980E-01 Hb(Abramov) -0.2358319E-02 Ex_ueg -0.1172851E-01 Ec_ueg -0.2125956E-02 Delta_ex -0.1325282E-01 Delta_ec 0.4895222E-02 Delta_et -0.5011811E-01 Pxc 0.5516814E+01 Qxc -0.2707296E+01 3,-1 101 3 -1 -3.153790 1.044863 -1.511335 Rho 0.9151736E-01 |GRAD(Rho)| 0.2397344E-16 GRAD(Rho)x 0.1416578E-16 GRAD(Rho)y -0.1597843E-16 GRAD(Rho)z 0.1089708E-16 Laplacian 0.3705475E+00 (-1/4)Del**2(Rho)) -0.9263688E-01 Diamond 0.4100291E+00 Metallicity 0.3456275E+01 Ellipticity 0.1620504E-01 Gb(Abramov) 0.1151210E+00 Vb(Abramov) -0.1376052E+00 Hb(Abramov) -0.2248414E-01 Ex_ueg -0.3045952E-01 Ec_ueg -0.4814135E-02 Delta_ex -0.3529945E-01 Delta_ec 0.1039458E-01 Delta_et -0.1266633E+00 Pxc 0.6327100E+01 Qxc -0.3395946E+01 3,-1 102 3 +3 -2.968851 1.079900 -0.000000 Rho 0.1154988E-01 |GRAD(Rho)| 0.4888372E-16 GRAD(Rho)x -0.3789383E-16 GRAD(Rho)y -0.1314374E-16 GRAD(Rho)z -0.2794491E-16 Laplacian 0.5233893E-01 (-1/4)Del**2(Rho)) -0.1308473E-01 Diamond 0.1015627E-02 Metallicity 0.7769940E+00 Ellipticity -0.4587789E+00 Gb(Abramov) 0.1041761E-01 Vb(Abramov) -0.7750497E-02 Hb(Abramov) 0.2667118E-02 Ex_ueg -0.1928214E-02 Ec_ueg -0.4388301E-03 Delta_ex -0.2250576E-02 Delta_ec 0.1502746E-03 Delta_et -0.1530987E-02 Pxc 0.4393987E+01 Qxc -0.1497643E+02 3,+3 103 3 -1 -3.153790 1.044863 1.511335 Rho 0.9151736E-01 |GRAD(Rho)| 0.6570067E-15 GRAD(Rho)x -0.1496409E-15 GRAD(Rho)y -0.6386086E-15 GRAD(Rho)z -0.3800552E-16 Laplacian 0.3705475E+00 (-1/4)Del**2(Rho)) -0.9263688E-01 Diamond 0.4100291E+00 Metallicity 0.3456275E+01 Ellipticity 0.1620504E-01 Gb(Abramov) 0.1151210E+00 Vb(Abramov) -0.1376052E+00 Hb(Abramov) -0.2248414E-01 Ex_ueg -0.3045952E-01 Ec_ueg -0.4814135E-02 Delta_ex -0.3529945E-01 Delta_ec 0.1039458E-01 Delta_et -0.1266633E+00 Pxc 0.6327100E+01 Qxc -0.3395946E+01 3,-1 104 3 +1 -3.345587 1.246286 0.000000 Rho 0.1232301E-01 |GRAD(Rho)| 0.1627077E-16 GRAD(Rho)x -0.1884198E-17 GRAD(Rho)y -0.5867029E-17 GRAD(Rho)z 0.1505875E-16 Laplacian 0.5762577E-01 (-1/4)Del**2(Rho)) -0.1440644E-01 Diamond 0.2089432E-02 Metallicity 0.7861842E+00 Ellipticity -0.1214788E+01 Gb(Abramov) 0.1149198E-01 Vb(Abramov) -0.8577521E-02 Hb(Abramov) 0.2914461E-02 Ex_ueg -0.2102200E-02 Ec_ueg -0.4745007E-03 Delta_ex -0.2767336E-02 Delta_ec 0.5959345E-03 Delta_et -0.4612768E-02 Pxc 0.4430342E+01 Qxc -0.4643691E+01 3,+1 105 3 -1 0.012525 -0.997375 3.421196 Rho 0.2230808E+00 |GRAD(Rho)| 0.5155990E-12 GRAD(Rho)x 0.3548059E-13 GRAD(Rho)y 0.5056458E-12 GRAD(Rho)z 0.9437084E-13 Laplacian 0.8748566E+00 (-1/4)Del**2(Rho)) -0.2187142E+00 Diamond 0.2798535E+01 Metallicity 0.6463184E+01 Ellipticity 0.8233457E-02 Gb(Abramov) 0.3814077E+00 Vb(Abramov) -0.5441013E+00 Hb(Abramov) -0.1626936E+00 Ex_ueg -0.9992356E-01 Ec_ueg -0.1327738E-01 Delta_ex -0.1035041E+00 Delta_ec 0.1937553E-01 Delta_et -0.2660541E+00 Pxc 0.7525848E+01 Qxc -0.5342000E+01 3,-1 106 3 -1 0.012525 -0.997375 -3.421196 Rho 0.2230808E+00 |GRAD(Rho)| 0.3369149E-15 GRAD(Rho)x -0.3828589E-16 GRAD(Rho)y -0.2890483E-15 GRAD(Rho)z 0.1688103E-15 Laplacian 0.8748566E+00 (-1/4)Del**2(Rho)) -0.2187142E+00 Diamond 0.2798535E+01 Metallicity 0.6463184E+01 Ellipticity 0.8233457E-02 Gb(Abramov) 0.3814077E+00 Vb(Abramov) -0.5441013E+00 Hb(Abramov) -0.1626936E+00 Ex_ueg -0.9992356E-01 Ec_ueg -0.1327738E-01 Delta_ex -0.1035041E+00 Delta_ec 0.1937553E-01 Delta_et -0.2660541E+00 Pxc 0.7525848E+01 Qxc -0.5342000E+01 3,-1 107 3 -1 -0.007458 -0.851694 0.000000 Rho 0.2300377E+00 |GRAD(Rho)| 0.4398944E-14 GRAD(Rho)x 0.5398328E-15 GRAD(Rho)y 0.4308603E-14 GRAD(Rho)z -0.7037254E-15 Laplacian 0.1078800E+01 (-1/4)Del**2(Rho)) -0.2697001E+00 Diamond 0.3761426E+01 Metallicity 0.5516585E+01 Ellipticity 0.5356956E-03 Gb(Abramov) 0.4277707E+00 Vb(Abramov) -0.5858412E+00 Hb(Abramov) -0.1580706E+00 Ex_ueg -0.1040999E+00 Ec_ueg -0.1375316E-01 Delta_ex -0.1296740E+00 Delta_ec 0.2549569E-01 Delta_et -0.3582785E+00 Pxc 0.7569160E+01 Qxc -0.5086117E+01 3,-1 108 3 +1 2.981850 -1.456957 0.000000 Rho 0.5917625E-02 |GRAD(Rho)| 0.2944078E-15 GRAD(Rho)x 0.6047569E-16 GRAD(Rho)y 0.2878889E-15 GRAD(Rho)z 0.1177477E-16 Laplacian 0.2569891E-01 (-1/4)Del**2(Rho)) -0.6424727E-02 Diamond 0.7279743E-03 Metallicity 0.5191317E+00 Ellipticity -0.2306580E+01 Gb(Abramov) 0.4839031E-02 Vb(Abramov) -0.3253335E-02 Hb(Abramov) 0.1585696E-02 Ex_ueg -0.7905238E-03 Ec_ueg -0.1866132E-03 Delta_ex -0.1302859E-02 Delta_ec 0.7777600E-03 Delta_et -0.4455178E-02 Pxc 0.4236163E+01 Qxc -0.1675142E+01 3,+1 109 3 -1 3.001201 -0.987459 1.710859 Rho 0.2130782E+00 |GRAD(Rho)| 0.2424238E-15 GRAD(Rho)x -0.5238729E-16 GRAD(Rho)y 0.2119073E-15 GRAD(Rho)z 0.1054522E-15 Laplacian 0.8265906E+00 (-1/4)Del**2(Rho)) -0.2066477E+00 Diamond 0.2505330E+01 Metallicity 0.6337059E+01 Ellipticity 0.1091503E-01 Gb(Abramov) 0.3560215E+00 Vb(Abramov) -0.5053954E+00 Hb(Abramov) -0.1493739E+00 Ex_ueg -0.9399479E-01 Ec_ueg -0.1259798E-01 Delta_ex -0.9665793E-01 Delta_ec 0.1858391E-01 Delta_et -0.2547198E+00 Pxc 0.7461103E+01 Qxc -0.5201163E+01 3,-1 110 3 -1 2.528771 -0.072102 -2.727406 Rho 0.1279491E+00 |GRAD(Rho)| 0.1828265E-15 GRAD(Rho)x -0.2957161E-16 GRAD(Rho)y 0.1678502E-17 GRAD(Rho)z 0.1804112E-15 Laplacian 0.4924954E+00 (-1/4)Del**2(Rho)) -0.1231238E+00 Diamond 0.8252873E+00 Metallicity 0.4545758E+01 Ellipticity 0.4274151E-01 Gb(Abramov) 0.1753644E+00 Vb(Abramov) -0.2276050E+00 Hb(Abramov) -0.5224058E-01 Ex_ueg -0.4761765E-01 Ec_ueg -0.7047264E-02 Delta_ex -0.5089290E-01 Delta_ec 0.1300525E-01 Delta_et -0.1690174E+00 Pxc 0.6756898E+01 Qxc -0.3913260E+01 3,-1 111 3 -1 2.528771 -0.072102 2.727406 Rho 0.1279491E+00 |GRAD(Rho)| 0.2134007E-14 GRAD(Rho)x 0.1834463E-14 GRAD(Rho)y -0.4463080E-15 GRAD(Rho)z 0.9947555E-15 Laplacian 0.4924954E+00 (-1/4)Del**2(Rho)) -0.1231238E+00 Diamond 0.8252873E+00 Metallicity 0.4545758E+01 Ellipticity 0.4274151E-01 Gb(Abramov) 0.1753644E+00 Vb(Abramov) -0.2276050E+00 Hb(Abramov) -0.5224058E-01 Ex_ueg -0.4761765E-01 Ec_ueg -0.7047264E-02 Delta_ex -0.5089290E-01 Delta_ec 0.1300525E-01 Delta_et -0.1690174E+00 Pxc 0.6756898E+01 Qxc -0.3913260E+01 3,-1 112 3 -1 3.973802 0.003993 -2.216786 Rho 0.2104016E+00 |GRAD(Rho)| 0.9206495E-14 GRAD(Rho)x 0.7960321E-14 GRAD(Rho)y 0.1254374E-14 GRAD(Rho)z 0.4451897E-14 Laplacian 0.7693701E+00 (-1/4)Del**2(Rho)) -0.1923425E+00 Diamond 0.2334321E+01 Metallicity 0.6666425E+01 Ellipticity 0.1538510E-01 Gb(Abramov) 0.3419345E+00 Vb(Abramov) -0.4915265E+00 Hb(Abramov) -0.1495920E+00 Ex_ueg -0.9242380E-01 Ec_ueg -0.1241711E-01 Delta_ex -0.8991230E-01 Delta_ec 0.1778532E-01 Delta_et -0.2452043E+00 Pxc 0.7443262E+01 Qxc -0.5055422E+01 3,-1 113 3 -1 3.243979 0.163480 -0.878001 Rho 0.1313867E+00 |GRAD(Rho)| 0.6483857E-14 GRAD(Rho)x 0.4409071E-14 GRAD(Rho)y -0.1841185E-14 GRAD(Rho)z 0.4382982E-14 Laplacian 0.5348998E+00 (-1/4)Del**2(Rho)) -0.1337249E+00 Diamond 0.9224795E+00 Metallicity 0.4374478E+01 Ellipticity 0.7498847E-02 Gb(Abramov) 0.1866461E+00 Vb(Abramov) -0.2395672E+00 Hb(Abramov) -0.5292115E-01 Ex_ueg -0.4933102E-01 Ec_ueg -0.7262865E-02 Delta_ex -0.5559480E-01 Delta_ec 0.1397483E-01 Delta_et -0.1822891E+00 Pxc 0.6792226E+01 Qxc -0.3978210E+01 3,-1 114 3 -1 3.243979 0.163480 0.878001 Rho 0.1313867E+00 |GRAD(Rho)| 0.6388139E-14 GRAD(Rho)x 0.4524806E-14 GRAD(Rho)y -0.1793308E-14 GRAD(Rho)z -0.4137451E-14 Laplacian 0.5348998E+00 (-1/4)Del**2(Rho)) -0.1337249E+00 Diamond 0.9224795E+00 Metallicity 0.4374478E+01 Ellipticity 0.7498847E-02 Gb(Abramov) 0.1866461E+00 Vb(Abramov) -0.2395672E+00 Hb(Abramov) -0.5292115E-01 Ex_ueg -0.4933102E-01 Ec_ueg -0.7262865E-02 Delta_ex -0.5559480E-01 Delta_ec 0.1397483E-01 Delta_et -0.1822891E+00 Pxc 0.6792226E+01 Qxc -0.3978210E+01 3,-1 115 3 -1 3.973802 0.003993 2.216786 Rho 0.2104016E+00 |GRAD(Rho)| 0.9443619E-14 GRAD(Rho)x 0.7926494E-14 GRAD(Rho)y 0.1174902E-14 GRAD(Rho)z -0.4997223E-14 Laplacian 0.7693701E+00 (-1/4)Del**2(Rho)) -0.1923425E+00 Diamond 0.2334321E+01 Metallicity 0.6666425E+01 Ellipticity 0.1538510E-01 Gb(Abramov) 0.3419345E+00 Vb(Abramov) -0.4915265E+00 Hb(Abramov) -0.1495920E+00 Ex_ueg -0.9242380E-01 Ec_ueg -0.1241711E-01 Delta_ex -0.8991230E-01 Delta_ec 0.1778532E-01 Delta_et -0.2452043E+00 Pxc 0.7443262E+01 Qxc -0.5055422E+01 3,-1 116 3 -1 -0.857901 0.156273 3.212946 Rho 0.1401018E+00 |GRAD(Rho)| 0.1184926E-13 GRAD(Rho)x -0.3317632E-14 GRAD(Rho)y 0.3368684E-15 GRAD(Rho)z -0.1137035E-13 Laplacian 0.5812259E+00 (-1/4)Del**2(Rho)) -0.1453065E+00 Diamond 0.1094937E+01 Metallicity 0.4480648E+01 Ellipticity 0.6723418E-02 Gb(Abramov) 0.2053822E+00 Vb(Abramov) -0.2654579E+00 Hb(Abramov) -0.6007571E-01 Ex_ueg -0.5374150E-01 Ec_ueg -0.7812926E-02 Delta_ex -0.6149123E-01 Delta_ec 0.1518793E-01 Delta_et -0.2005904E+00 Pxc 0.6878537E+01 Qxc -0.4048690E+01 3,-1 117 3 -1 -0.049713 0.010417 -4.514656 Rho 0.2208314E+00 |GRAD(Rho)| 0.1142404E-15 GRAD(Rho)x -0.9974660E-16 GRAD(Rho)y 0.3585999E-16 GRAD(Rho)z 0.4260915E-16 Laplacian 0.8185643E+00 (-1/4)Del**2(Rho)) -0.2046411E+00 Diamond 0.2626769E+01 Metallicity 0.6791960E+01 Ellipticity 0.1826278E-01 Gb(Abramov) 0.3680797E+00 Vb(Abramov) -0.5315183E+00 Hb(Abramov) -0.1634386E+00 Ex_ueg -0.9858243E-01 Ec_ueg -0.1312412E-01 Delta_ex -0.9682781E-01 Delta_ec 0.1860711E-01 Delta_et -0.2571004E+00 Pxc 0.7511547E+01 Qxc -0.5203808E+01 3,-1 118 3 -1 -0.049713 0.010417 4.514656 Rho 0.2208314E+00 |GRAD(Rho)| 0.9680902E-16 GRAD(Rho)x -0.8075951E-16 GRAD(Rho)y 0.6247715E-17 GRAD(Rho)z -0.5301749E-16 Laplacian 0.8185643E+00 (-1/4)Del**2(Rho)) -0.2046411E+00 Diamond 0.2626769E+01 Metallicity 0.6791960E+01 Ellipticity 0.1826278E-01 Gb(Abramov) 0.3680797E+00 Vb(Abramov) -0.5315183E+00 Hb(Abramov) -0.1634386E+00 Ex_ueg -0.9858243E-01 Ec_ueg -0.1312412E-01 Delta_ex -0.9682781E-01 Delta_ec 0.1860711E-01 Delta_et -0.2571004E+00 Pxc 0.7511547E+01 Qxc -0.5203808E+01 3,-1 119 3 +1 1.682812 1.243692 2.885686 Rho 0.1212049E-01 |GRAD(Rho)| 0.5199916E-15 GRAD(Rho)x 0.2141924E-15 GRAD(Rho)y 0.3828472E-15 GRAD(Rho)z -0.2791790E-15 Laplacian 0.5627987E-01 (-1/4)Del**2(Rho)) -0.1406997E-01 Diamond 0.2028928E-02 Metallicity 0.7830581E+00 Ellipticity -0.1230687E+01 Gb(Abramov) 0.1121624E-01 Vb(Abramov) -0.8362523E-02 Hb(Abramov) 0.2853722E-02 Ex_ueg -0.2056264E-02 Ec_ueg -0.4651343E-03 Delta_ex -0.2700328E-02 Delta_ec 0.5995012E-03 Delta_et -0.4606392E-02 Pxc 0.4420796E+01 Qxc -0.4504292E+01 3,+1 120 3 +1 1.682812 1.243692 -2.885686 Rho 0.1212049E-01 |GRAD(Rho)| 0.8100659E-17 GRAD(Rho)x 0.1561717E-20 GRAD(Rho)y 0.7425435E-17 GRAD(Rho)z 0.3237836E-17 Laplacian 0.5627987E-01 (-1/4)Del**2(Rho)) -0.1406997E-01 Diamond 0.2028928E-02 Metallicity 0.7830581E+00 Ellipticity -0.1230687E+01 Gb(Abramov) 0.1121624E-01 Vb(Abramov) -0.8362523E-02 Hb(Abramov) 0.2853722E-02 Ex_ueg -0.2056264E-02 Ec_ueg -0.4651343E-03 Delta_ex -0.2700328E-02 Delta_ec 0.5995012E-03 Delta_et -0.4606392E-02 Pxc 0.4420796E+01 Qxc -0.4504292E+01 3,+1 121 3 -1 0.893280 1.622028 1.568218 Rho 0.2978710E-01 |GRAD(Rho)| 0.1646791E-15 GRAD(Rho)x 0.8965314E-17 GRAD(Rho)y 0.1449167E-15 GRAD(Rho)z 0.7770445E-16 Laplacian 0.1083255E+00 (-1/4)Del**2(Rho)) -0.2708137E-01 Diamond 0.2564529E-01 Metallicity 0.1820803E+01 Ellipticity 0.4109045E-01 Gb(Abramov) 0.2627255E-01 Vb(Abramov) -0.2546373E-01 Hb(Abramov) 0.8088163E-03 Ex_ueg -0.6819555E-02 Ec_ueg -0.1332631E-02 Delta_ex -0.7716193E-02 Delta_ec 0.3006455E-02 Delta_et -0.2757104E-01 Pxc 0.5117363E+01 Qxc -0.2566542E+01 3,-1 122 3 -1 2.941373 -1.695007 0.000000 Rho 0.6002710E-02 |GRAD(Rho)| 0.1619473E-16 GRAD(Rho)x -0.6890084E-18 GRAD(Rho)y 0.7515573E-18 GRAD(Rho)z 0.1616260E-16 Laplacian 0.2374180E-01 (-1/4)Del**2(Rho)) -0.5935449E-02 Diamond 0.9113493E-03 Metallicity 0.5754556E+00 Ellipticity 0.9280112E+00 Gb(Abramov) 0.4526231E-02 Vb(Abramov) -0.3117012E-02 Hb(Abramov) 0.1409218E-02 Ex_ueg -0.8057151E-03 Ec_ueg -0.1903155E-03 Delta_ex -0.1371390E-02 Delta_ec 0.1011866E-02 Delta_et -0.5700529E-02 Pxc 0.4233577E+01 Qxc -0.1355307E+01 3,-1 123 3 +1 0.581319 1.231795 -2.296391 Rho 0.2231936E-01 |GRAD(Rho)| 0.9016020E-17 GRAD(Rho)x 0.3832979E-17 GRAD(Rho)y -0.8080773E-17 GRAD(Rho)z 0.1139295E-17 Laplacian 0.8678507E-01 (-1/4)Del**2(Rho)) -0.2169627E-01 Diamond 0.1063085E-01 Metallicity 0.1404875E+01 Ellipticity -0.5764318E+01 Gb(Abramov) 0.1954427E-01 Vb(Abramov) -0.1739227E-01 Hb(Abramov) 0.2151998E-02 Ex_ueg -0.4641169E-02 Ec_ueg -0.9547189E-03 Delta_ex -0.5353377E-02 Delta_ec 0.1680286E-02 Delta_et -0.1435912E-01 Pxc 0.4861294E+01 Qxc -0.3185992E+01 3,+1 124 3 +1 0.581319 1.231795 2.296391 Rho 0.2231936E-01 |GRAD(Rho)| 0.3137336E-16 GRAD(Rho)x -0.1566308E-17 GRAD(Rho)y -0.1572602E-16 GRAD(Rho)z 0.2710215E-16 Laplacian 0.8678507E-01 (-1/4)Del**2(Rho)) -0.2169627E-01 Diamond 0.1063085E-01 Metallicity 0.1404875E+01 Ellipticity -0.5764318E+01 Gb(Abramov) 0.1954427E-01 Vb(Abramov) -0.1739227E-01 Hb(Abramov) 0.2151998E-02 Ex_ueg -0.4641169E-02 Ec_ueg -0.9547189E-03 Delta_ex -0.5353377E-02 Delta_ec 0.1680286E-02 Delta_et -0.1435912E-01 Pxc 0.4861294E+01 Qxc -0.3185992E+01 3,+1 125 3 -1 2.900113 1.038121 -1.966599 Rho 0.8032285E-01 |GRAD(Rho)| 0.3541452E-12 GRAD(Rho)x 0.2267961E-12 GRAD(Rho)y -0.2719884E-12 GRAD(Rho)z -0.2154985E-14 Laplacian 0.3250385E+00 (-1/4)Del**2(Rho)) -0.8125962E-01 Diamond 0.3057727E+00 Metallicity 0.3170129E+01 Ellipticity 0.1621101E-01 Gb(Abramov) 0.9710699E-01 Vb(Abramov) -0.1129544E+00 Hb(Abramov) -0.1584737E-01 Ex_ueg -0.2559591E-01 Ec_ueg -0.4149406E-02 Delta_ex -0.3002189E-01 Delta_ec 0.9317289E-02 Delta_et -0.1103558E+00 Pxc 0.6168572E+01 Qxc -0.3222170E+01 3,-1 126 3 -1 2.900113 1.038121 1.966599 Rho 0.8032285E-01 |GRAD(Rho)| 0.4065344E-13 GRAD(Rho)x -0.1333600E-13 GRAD(Rho)y -0.2861293E-13 GRAD(Rho)z 0.2561549E-13 Laplacian 0.3250385E+00 (-1/4)Del**2(Rho)) -0.8125962E-01 Diamond 0.3057727E+00 Metallicity 0.3170129E+01 Ellipticity 0.1621101E-01 Gb(Abramov) 0.9710699E-01 Vb(Abramov) -0.1129544E+00 Hb(Abramov) -0.1584737E-01 Ex_ueg -0.2559591E-01 Ec_ueg -0.4149406E-02 Delta_ex -0.3002189E-01 Delta_ec 0.9317289E-02 Delta_et -0.1103558E+00 Pxc 0.6168572E+01 Qxc -0.3222170E+01 3,-1 127 3 -1 -0.613745 0.010029 0.000000 Rho 0.1782245E+00 |GRAD(Rho)| 0.5869697E-13 GRAD(Rho)x 0.5403405E-13 GRAD(Rho)y -0.2292644E-13 GRAD(Rho)z -0.1847322E-15 Laplacian 0.4769150E+00 (-1/4)Del**2(Rho)) -0.1192287E+00 Diamond 0.1327614E+01 Metallicity 0.8155512E+01 Ellipticity 0.3004825E-02 Gb(Abramov) 0.2415477E+00 Vb(Abramov) -0.3638667E+00 Hb(Abramov) -0.1223190E+00 Ex_ueg -0.7407556E-01 Ec_ueg -0.1027415E-01 Delta_ex -0.5455780E-01 Delta_ec 0.1354135E-01 Delta_et -0.1899171E+00 Pxc 0.7209893E+01 Qxc -0.4028979E+01 3,-1 128 3 +3 1.494533 1.067122 2.537206 Rho 0.1124089E-01 |GRAD(Rho)| 0.1048246E-13 GRAD(Rho)x -0.5359485E-14 GRAD(Rho)y -0.3673282E-14 GRAD(Rho)z -0.8225862E-14 Laplacian 0.5045155E-01 (-1/4)Del**2(Rho)) -0.1261289E-01 Diamond 0.9416836E-03 Metallicity 0.7704412E+00 Ellipticity -0.3802077E+00 Gb(Abramov) 0.1002817E-01 Vb(Abramov) -0.7443459E-02 Hb(Abramov) 0.2584715E-02 Ex_ueg -0.1859741E-02 Ec_ueg -0.4246400E-03 Delta_ex -0.2151771E-02 Delta_ec 0.1444623E-03 Delta_et -0.1471368E-02 Pxc 0.4379571E+01 Qxc -0.1489503E+02 3,+3 129 3 -1 3.001201 -0.987459 -1.710859 Rho 0.2130782E+00 |GRAD(Rho)| 0.2702670E-10 GRAD(Rho)x -0.2909010E-11 GRAD(Rho)y -0.2649255E-10 GRAD(Rho)z 0.4486089E-11 Laplacian 0.8265906E+00 (-1/4)Del**2(Rho)) -0.2066477E+00 Diamond 0.2505330E+01 Metallicity 0.6337059E+01 Ellipticity 0.1091503E-01 Gb(Abramov) 0.3560215E+00 Vb(Abramov) -0.5053954E+00 Hb(Abramov) -0.1493739E+00 Ex_ueg -0.9399479E-01 Ec_ueg -0.1259798E-01 Delta_ex -0.9665793E-01 Delta_ec 0.1858391E-01 Delta_et -0.2547198E+00 Pxc 0.7461103E+01 Qxc -0.5201163E+01 3,-1 130 3 +3 1.494533 1.067122 -2.537206 Rho 0.1124089E-01 |GRAD(Rho)| 0.5852574E-16 GRAD(Rho)x -0.2555659E-16 GRAD(Rho)y -0.3646135E-16 GRAD(Rho)z 0.3798280E-16 Laplacian 0.5045155E-01 (-1/4)Del**2(Rho)) -0.1261289E-01 Diamond 0.9416836E-03 Metallicity 0.7704412E+00 Ellipticity -0.3802077E+00 Gb(Abramov) 0.1002817E-01 Vb(Abramov) -0.7443459E-02 Hb(Abramov) 0.2584715E-02 Ex_ueg -0.1859741E-02 Ec_ueg -0.4246400E-03 Delta_ex -0.2151771E-02 Delta_ec 0.1444623E-03 Delta_et -0.1471368E-02 Pxc 0.4379571E+01 Qxc -0.1489503E+02 3,+3 131 3 -1 -3.001117 -0.992368 -1.717652 Rho 0.2230960E+00 |GRAD(Rho)| 0.5342943E-14 GRAD(Rho)x 0.1699595E-14 GRAD(Rho)y 0.4572948E-14 GRAD(Rho)z -0.2178661E-14 Laplacian 0.8740512E+00 (-1/4)Del**2(Rho)) -0.2185128E+00 Diamond 0.2795690E+01 Metallicity 0.6469875E+01 Ellipticity 0.8627401E-02 Gb(Abramov) 0.3813003E+00 Vb(Abramov) -0.5440878E+00 Hb(Abramov) -0.1627875E+00 Ex_ueg -0.9993266E-01 Ec_ueg -0.1327842E-01 Delta_ex -0.1034077E+00 Delta_ec 0.1935210E-01 Delta_et -0.2657117E+00 Pxc 0.7525945E+01 Qxc -0.5343490E+01 3,-1 132 3 -1 -3.001117 -0.992368 1.717652 Rho 0.2230960E+00 |GRAD(Rho)| 0.5122589E-14 GRAD(Rho)x 0.1772793E-14 GRAD(Rho)y 0.4284333E-14 GRAD(Rho)z 0.2177753E-14 Laplacian 0.8740512E+00 (-1/4)Del**2(Rho)) -0.2185128E+00 Diamond 0.2795690E+01 Metallicity 0.6469875E+01 Ellipticity 0.8627401E-02 Gb(Abramov) 0.3813003E+00 Vb(Abramov) -0.5440878E+00 Hb(Abramov) -0.1627875E+00 Ex_ueg -0.9993266E-01 Ec_ueg -0.1327842E-01 Delta_ex -0.1034077E+00 Delta_ec 0.1935210E-01 Delta_et -0.2657117E+00 Pxc 0.7525945E+01 Qxc -0.5343490E+01 3,-1 133 3 -1 -0.857901 0.156273 -3.212946 Rho 0.1401018E+00 |GRAD(Rho)| 0.3664930E-13 GRAD(Rho)x 0.1241899E-14 GRAD(Rho)y 0.1419658E-13 GRAD(Rho)z 0.3376515E-13 Laplacian 0.5812259E+00 (-1/4)Del**2(Rho)) -0.1453065E+00 Diamond 0.1094937E+01 Metallicity 0.4480648E+01 Ellipticity 0.6723418E-02 Gb(Abramov) 0.2053822E+00 Vb(Abramov) -0.2654579E+00 Hb(Abramov) -0.6007571E-01 Ex_ueg -0.5374150E-01 Ec_ueg -0.7812926E-02 Delta_ex -0.6149123E-01 Delta_ec 0.1518793E-01 Delta_et -0.2005904E+00 Pxc 0.6878537E+01 Qxc -0.4048690E+01 3,-1 134 3 -1 0.278728 0.021068 0.516764 Rho 0.1813801E+00 |GRAD(Rho)| 0.9525187E-14 GRAD(Rho)x -0.4232589E-14 GRAD(Rho)y -0.3648622E-14 GRAD(Rho)z -0.7713750E-14 Laplacian 0.5017961E+00 (-1/4)Del**2(Rho)) -0.1254490E+00 Diamond 0.1423029E+01 Metallicity 0.7981207E+01 Ellipticity 0.4461314E-02 Gb(Abramov) 0.2505051E+00 Vb(Abramov) -0.3755612E+00 Hb(Abramov) -0.1250561E+00 Ex_ueg -0.7582944E-01 Ec_ueg -0.1048172E-01 Delta_ex -0.5762254E-01 Delta_ec 0.1413711E-01 Delta_et -0.1986596E+00 Pxc 0.7234445E+01 Qxc -0.4075978E+01 3,-1 135 3 -1 0.278728 0.021068 -0.516764 Rho 0.1813801E+00 |GRAD(Rho)| 0.3727714E-11 GRAD(Rho)x 0.3521673E-11 GRAD(Rho)y -0.7919000E-12 GRAD(Rho)z -0.9308974E-12 Laplacian 0.5017961E+00 (-1/4)Del**2(Rho)) -0.1254490E+00 Diamond 0.1423029E+01 Metallicity 0.7981207E+01 Ellipticity 0.4461314E-02 Gb(Abramov) 0.2505051E+00 Vb(Abramov) -0.3755612E+00 Hb(Abramov) -0.1250561E+00 Ex_ueg -0.7582944E-01 Ec_ueg -0.1048172E-01 Delta_ex -0.5762254E-01 Delta_ec 0.1413711E-01 Delta_et -0.1986596E+00 Pxc 0.7234445E+01 Qxc -0.4075978E+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 98 116 105 67 89 118 115 96 106 133 91 66 117 55 52 54 57 56 53 95 114 109 126 111 76 79 73 69 80 72 47 51 131 45 48 101 100 132 46 49 103 50 121 74 68 81 75 78 94 113 129 112 125 110 134 107 135 127 122 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16 21 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 36 36 28 2.414859 1.939284 1.770115 2.120674 1.963221 1.775193 1.767485 2.414859 1.770115 1.939284 1.963221 2.120674 1.775193 2.619685 1.946359 1.946359 1.879835 1.879835 1.770263 2.499354 1.942973 1.761523 2.155334 1.964343 1.770666 2.600720 1.949438 1.959945 1.867841 1.878866 1.774640 2.425956 1.770141 1.938610 1.961040 2.122824 2.425956 1.770141 1.938610 1.961040 2.122824 1.774640 2.600720 1.949438 1.959945 1.867841 1.878866 1.770666 2.499354 1.942973 1.761523 1.767485 2.155334 1.964343 1.610690 1.494500 1.610690 1.618646 3.151063 2.416117 1.939632 1.770164 2.121106 1.963700 1.775212 1.767525 2.416149 1.770162 1.939633 1.963725 2.121108 1.775215 2.620522 1.946789 1.946834 1.880238 1.880240 1.770266 2.500570 1.943542 1.761647 2.155988 1.965031 1.770669 2.601873 1.949870 1.960411 1.868195 1.879252 1.774660 2.427176 1.770188 1.938960 1.961532 2.123292 2.427176 1.770190 1.938959 1.961556 2.123257 1.774659 2.601871 1.949869 1.960410 1.868195 1.879251 1.770669 2.500572 1.943543 1.761646 1.767523 2.155997 1.965032 1.610713 1.494500 1.610713 1.618657 3.160147 27 23 23 25 23 25 23 29 22 23 25 25 24 29 23 25 24 25 21 29 23 22 25 23 21 29 23 25 22 23 22 27 22 23 23 27 27 22 23 25 25 23 29 23 24 22 23 23 29 23 22 23 29 23 21 19 21 22 33 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 W O W W Mo W W O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O 2.3120 -0.8244 2.3120 2.3682 2.1425 2.3631 2.3194 -0.8983 -0.8970 2.3194 2.3631 2.1425 -1.0448 -0.9020 -1.0448 -1.0553 -0.8493 -0.9436 -0.8493 -0.9860 -0.7699 -0.9857 -0.8478 -0.9932 -0.9932 -0.8478 -0.9857 -0.7699 -0.9719 -0.8244 -0.9719 -1.0190 -0.9986 -0.9828 -0.9993 2.0823 -0.8970 -0.9993 -0.9828 -0.9986 -0.8968 -0.8983 -0.8968 -0.8990 2.1422 1.9576 2.1422 2.1124 2.0120 2.1122 2.1376 1.9477 1.9475 2.1376 2.1122 2.0120 1.9011 1.9019 1.9011 1.9000 1.9502 1.9350 1.9502 1.9264 1.9630 1.9263 1.9504 1.9272 1.9272 1.9504 1.9263 1.9630 1.9364 1.9576 1.9364 1.9331 1.9354 1.9357 1.9346 2.5734 1.9475 1.9346 1.9357 1.9354 1.9476 1.9477 1.9476 1.9479 6.1212 4.8394 6.1212 6.1085 6.1313 6.1097 6.1192 4.9203 4.9197 6.1192 6.1097 6.1313 5.1085 4.9624 5.1085 5.1198 4.8685 4.9837 4.8685 5.0312 4.7784 5.0314 4.8667 5.0371 5.0371 4.8667 5.0314 4.7784 5.0085 4.8394 5.0085 5.0552 5.0349 5.0186 5.0366 7.5423 4.9197 5.0366 5.0186 5.0349 4.9194 4.9203 4.9194 4.9207 3.3953 0.0274 3.3953 3.3810 3.7142 3.3851 3.3945 0.0304 0.0298 3.3945 3.3851 3.7142 0.0353 0.0377 0.0353 0.0355 0.0306 0.0249 0.0306 0.0283 0.0285 0.0280 0.0307 0.0288 0.0288 0.0307 0.0280 0.0285 0.0271 0.0274 0.0271 0.0308 0.0283 0.0285 0.0281 0.8020 0.0298 0.0281 0.0285 0.0283 0.0298 0.0304 0.0298 0.0304 14.0293 0.0000 14.0293 14.0299 0.0000 14.0299 14.0293 0.0000 0.0000 14.0293 14.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W Mo W W O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O 2.480359 -1.110735 2.480359 2.487328 3.144991 2.488605 2.479353 -0.960395 -0.959663 2.479353 2.488605 3.144991 -1.062241 -0.970774 -1.062241 -1.031183 -0.919367 -1.235728 -0.919367 -1.011192 -1.060869 -1.012909 -0.917207 -1.001796 -1.001796 -0.917207 -1.012909 -1.060869 -1.088206 -1.110735 -1.088206 -1.013955 -1.019943 -1.123683 -1.021799 1.984797 -0.959663 -1.021799 -1.123683 -1.019943 -0.958733 -0.960395 -0.958733 -0.960814 1.946302 -0.932239 1.946302 1.912528 2.349562 1.917054 1.942690 -0.892674 -0.894449 1.942690 1.917054 2.349562 -0.756521 -0.878245 -0.756521 -0.697532 -0.832180 -0.929459 -0.832180 -0.750072 -0.868269 -0.754217 -0.829160 -0.720845 -0.720845 -0.829160 -0.754217 -0.868269 -0.932106 -0.932239 -0.932106 -0.827835 -0.866007 -0.910917 -0.868821 1.651379 -0.894449 -0.868821 -0.910917 -0.866007 -0.889446 -0.892674 -0.889446 -0.896277 2.043129 -0.915189 2.043129 2.020571 2.449163 2.029220 2.042182 -0.855816 -0.870433 2.042182 2.029220 2.449163 -0.831155 -0.809549 -0.831155 -0.797168 -0.835161 -1.017904 -0.835161 -0.853702 -0.873124 -0.852781 -0.833518 -0.818998 -0.818998 -0.833518 -0.852781 -0.873124 -0.947822 -0.915189 -0.947822 -0.891883 -0.889032 -0.985311 -0.890864 1.605736 -0.870433 -0.890864 -0.985311 -0.889032 -0.862910 -0.855816 -0.862910 -0.859257 2.98621818 -28.05747354 0.00000000 28.21594089 -39.34998235 -3.03993404 0.00000000 84.78485114 0.00000000 -45.43486879 -303.6149 346.6405 16.9382 -356.3168 -101.4976 -397.8505 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 Mar29-2024 09:33:57 Nodes: 1 Procs: 1 0 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Mar29-2024 09:33:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar29-2024 09:33:59 Nodes: 1 Procs: 1 Mar29-2024 09:33:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar29-2024 09:34:00 Nodes: 1 Procs: 1 Mar29-2024 09:34:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar29-2024 09:34:03 Nodes: 1 Procs: 24 *** (NO TITLE) *** -9 -14.07371611 -14.43980247 -14.39999465 -14.58088697 -14.59846299 -14.60773763 -14.61155130 -14.61584221 -14.61691838 -14.61806600 -14.61862415 -14.61968533 -14.62013165 -14.62042655 -14.62048643 -14.62052564 -14.62065504 -14.62073863 GEOMETRY CONVERGED