ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar12-2024 21:38:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar12-2024 21:38:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.02 0.65 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 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 0 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar12-2024 21:38:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 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 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 0 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Mar12-2024 21:38:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar12-2024 21:38:59 Hydrogen (TZP) 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 0.02 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 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 0 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Mar12-2024 21:38:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar12-2024 21:38:59 Nodes: 1 Procs: 1 Mar12-2024 21:39:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar12-2024 21:39:02 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2229.513361 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar12-2024 21:39:00 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar12-2024 21:38:59 1 1 Oxygen TZP 1s t21.P ADF 2019 Mar12-2024 21:38:58 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar12-2024 21:38:57 1 1 Hydrogen TZP 1 1 -14.12435230 0.24868744 0.00100000 F 0.10187778 0.00066667 F 0.24868744 0.10187778 0.25077656 0.01000000 F 0.05615310 0.00666667 F Cartesian 2229.513361 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83.7694 83.8893 84.0696 84.6943 84.8292 84.8991 84.9413 85.0442 85.1758 85.9354 86.1218 86.1999 86.8034 87.0961 87.4958 87.7528 87.8497 88.6205 89.0313 89.2472 90.0873 91.0480 91.1219 91.8331 91.8935 93.5844 93.6466 94.6404 96.1307 103.6362 104.2170 104.2280 104.7421 105.1361 105.1525 106.0546 106.4041 107.5996 118.6191 120.9604 121.6160 122.2855 122.3514 123.0459 123.4338 124.5542 124.8335 125.4252 125.5754 126.2275 126.5372 127.0461 127.1681 127.5440 127.8377 128.1795 128.2405 128.2864 128.4625 128.6883 129.4917 129.5740 130.4624 130.6725 131.4474 132.0123 132.2071 132.3815 133.1395 133.4296 134.2442 134.2856 134.2977 134.8835 134.9136 135.5249 135.8283 135.9137 136.0849 136.8587 137.0113 137.1648 137.4887 137.6421 137.9499 137.9742 138.2854 138.3527 138.4819 138.7759 138.8688 139.0351 139.1574 139.5492 139.7868 139.8617 140.0261 140.2399 140.7575 140.9153 141.6509 142.6800 143.2597 143.5723 143.5824 143.7993 143.9258 144.5759 144.8650 145.5415 145.9304 146.3392 147.0294 147.5363 148.4322 148.8582 149.3475 149.7896 150.0157 150.3338 150.3485 150.6848 151.9791 153.1281 153.2458 153.9085 154.8936 155.2070 155.2883 155.3449 155.6359 155.9398 156.0723 156.7038 157.1307 157.2763 158.4425 159.0890 159.6563 160.1523 160.2371 162.2261 162.4216 162.6122 163.7666 165.1023 165.3663 165.7087 166.2404 167.5576 168.8352 168.9434 169.1757 169.4987 170.6209 172.0554 172.4328 173.5444 174.1198 174.6082 177.4111 177.8681 180.4130 180.6950 183.9442 184.9325 185.5945 307.3965 311.3899 313.7875 347.9604 474.7625 474.7855 474.9538 474.9906 475.0174 475.0758 475.3025 475.3117 475.4223 477.4698 477.5056 477.5829 477.5850 477.6826 477.8142 477.8552 477.9460 478.0807 478.0910 478.2606 478.2716 478.3496 478.4111 478.5109 478.5857 478.6496 478.6896 479.7464 480.1314 480.1704 480.2040 480.5694 480.9793 480.9934 481.1414 481.8468 484.1239 484.3145 484.7609 484.8703 485.0330 485.5239 485.7513 485.7874 485.8064 486.1034 486.1285 486.3670 486.4316 486.5600 486.8855 487.1651 487.1802 487.5172 488.4123 488.5693 488.7190 488.8410 488.9611 489.2520 489.3362 489.9465 490.0694 924.4146 925.6912 926.4628 929.3747 930.5153 932.1629 934.3119 934.6008 935.4790 935.4811 936.7978 938.9050 938.9421 941.4185 941.4878 942.9811 944.7782 946.0037 946.9764 950.2815 951.0353 952.2437 953.4588 954.8309 955.1189 957.2672 960.3852 961.0350 966.5010 968.3768 971.8822 978.2771 979.4668 984.8072 82904.2723 82919.4493 82919.9062 82921.3922 82931.4542 82933.4915 82939.4943 82940.6222 82945.4516 0.00000000054268 0.00041492875260 0.00030092791766 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 74 74 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 15 1 1 0.382389 -2.999723 -1.850636 -0.621427 3.056546 1.739243 3.030988 -0.611201 1.861355 0.132659 -0.046216 -3.658601 2.388363 2.613275 0.000000 0.132659 -0.046216 3.658601 0.382389 -2.999723 1.850636 3.030988 -0.611201 -1.861355 -0.621427 3.056546 -1.739243 0.026411 0.170816 -5.390733 3.843388 3.594509 0.000000 0.026411 0.170816 5.390733 0.571807 -0.675865 -1.280801 -1.656980 -0.336885 0.000000 0.175006 1.498486 0.000000 0.571807 -0.675865 1.280801 -1.351520 -3.109640 1.592335 0.139221 1.762245 -3.001970 -1.742304 -0.056488 3.168453 2.875982 1.233677 -1.295169 -2.182653 2.180222 -1.796052 3.386011 -0.994568 0.000000 -2.182653 2.180222 1.796052 0.889917 -3.251360 0.000000 0.139221 1.762245 3.001970 -1.351520 -3.109640 -1.592335 2.875982 1.233677 1.295169 -1.742304 -0.056488 -3.168453 2.063328 -0.059468 -3.471137 -0.892697 4.443932 -2.784027 1.366803 3.461486 -1.342716 0.156262 -1.955285 3.541388 2.419906 -2.344788 -2.130770 -0.938555 3.886910 0.000000 2.419906 -2.344788 2.130770 0.768902 -4.579505 2.529464 2.063328 -0.059468 3.471137 0.156262 -1.955285 -3.541388 1.366803 3.461486 1.342716 0.768902 -4.579505 -2.529464 4.657064 -0.659787 -2.512439 -0.892697 4.443932 2.784027 4.657064 -0.659787 2.512439 -0.191880 -0.064029 0.000000 -1.992855 0.686323 2.531816 -1.992855 0.686323 -2.531816 1 3 -3 0.382389 -2.999723 -1.850636 Rho 0.4361415E+07 3,-3 2 3 -3 -0.621427 3.056546 1.739243 Rho 0.4361415E+07 3,-3 3 3 -3 3.030988 -0.611201 1.861355 Rho 0.4361415E+07 3,-3 4 3 -3 0.132659 -0.046216 -3.658601 Rho 0.4361415E+07 3,-3 5 3 -3 2.388363 2.613275 0.000000 Rho 0.4361415E+07 3,-3 6 3 -3 0.132659 -0.046216 3.658601 Rho 0.4361415E+07 3,-3 7 3 -3 0.382389 -2.999723 1.850636 Rho 0.4361415E+07 3,-3 8 3 -3 3.030988 -0.611201 -1.861355 Rho 0.4361415E+07 3,-3 9 3 -3 -0.621427 3.056546 -1.739243 Rho 0.4361415E+07 3,-3 10 3 -3 0.026411 0.170816 -5.390733 Rho 0.3192577E+03 3,-3 11 3 -3 3.843388 3.594509 0.000000 Rho 0.3192303E+03 3,-3 12 3 -3 0.026411 0.170816 5.390733 Rho 0.3192577E+03 3,-3 13 3 -3 0.571807 -0.675865 -1.280801 Rho 0.3187930E+03 3,-3 14 3 -3 -1.656980 -0.336885 0.000000 Rho 0.3189669E+03 3,-3 15 3 -3 0.175006 1.498486 0.000000 Rho 0.3187908E+03 3,-3 16 3 -3 0.571807 -0.675865 1.280801 Rho 0.3187930E+03 3,-3 17 3 -3 -1.351520 -3.109640 1.592335 Rho 0.3192750E+03 3,-3 18 3 -3 0.139221 1.762245 -3.001970 Rho 0.3188511E+03 3,-3 19 3 -3 -1.742304 -0.056488 3.168453 Rho 0.3187150E+03 3,-3 20 3 -3 2.875982 1.233677 -1.295169 Rho 0.3188673E+03 3,-3 21 3 -3 -2.182653 2.180222 -1.796052 Rho 0.3191788E+03 3,-3 22 3 -3 3.386011 -0.994568 0.000000 Rho 0.3188498E+03 3,-3 23 3 -3 -2.182653 2.180222 1.796052 Rho 0.3191788E+03 3,-3 24 3 -3 0.889917 -3.251360 0.000000 Rho 0.3188068E+03 3,-3 25 3 -3 0.139221 1.762245 3.001970 Rho 0.3188511E+03 3,-3 26 3 -3 -1.351520 -3.109640 -1.592335 Rho 0.3192750E+03 3,-3 27 3 -3 2.875982 1.233677 1.295169 Rho 0.3188673E+03 3,-3 28 3 -3 -1.742304 -0.056488 -3.168453 Rho 0.3187150E+03 3,-3 29 3 -3 2.063328 -0.059468 -3.471137 Rho 0.3189213E+03 3,-3 30 3 -3 -0.892697 4.443932 -2.784027 Rho 0.3192264E+03 3,-3 31 3 -3 1.366803 3.461486 -1.342716 Rho 0.3189553E+03 3,-3 32 3 -3 0.156262 -1.955285 3.541388 Rho 0.3189188E+03 3,-3 33 3 -3 2.419906 -2.344788 -2.130770 Rho 0.3190046E+03 3,-3 34 3 -3 -0.938555 3.886910 0.000000 Rho 0.3188907E+03 3,-3 35 3 -3 2.419906 -2.344788 2.130770 Rho 0.3190046E+03 3,-3 36 3 -3 0.768902 -4.579505 2.529464 Rho 0.3192130E+03 3,-3 37 3 -3 2.063328 -0.059468 3.471137 Rho 0.3189213E+03 3,-3 38 3 -3 0.156262 -1.955285 -3.541388 Rho 0.3189188E+03 3,-3 39 3 -3 1.366803 3.461486 1.342716 Rho 0.3189552E+03 3,-3 40 3 -3 0.768902 -4.579505 -2.529464 Rho 0.3192130E+03 3,-3 41 3 -3 4.657064 -0.659787 -2.512439 Rho 0.3192448E+03 3,-3 42 3 -3 -0.892697 4.443932 2.784027 Rho 0.3192264E+03 3,-3 43 3 -3 4.657064 -0.659787 2.512439 Rho 0.3192448E+03 3,-3 44 3 -3 -0.191880 -0.064029 0.000000 Rho 0.2439637E+04 3,-3 45 3 -3 -1.992855 0.686323 2.531816 Rho 0.4287917E+00 3,-3 46 3 -3 -1.992855 0.686323 -2.531816 Rho 0.4287908E+00 3,-3 47 3 -1 -1.457724 2.578483 -1.769212 Rho 0.2119487E+00 |GRAD(Rho)| 0.1024608E-14 GRAD(Rho)x -0.9866240E-15 GRAD(Rho)y -0.2763631E-15 GRAD(Rho)z -0.4343585E-17 Laplacian 0.8237949E+00 (-1/4)Del**2(Rho)) -0.2059487E+00 Diamond 0.2488280E+01 Metallicity 0.6302489E+01 Ellipticity 0.2094189E-01 Gb(Abramov) 0.3536307E+00 Vb(Abramov) -0.5013127E+00 Hb(Abramov) -0.1476820E+00 Ex_ueg -0.9333105E-01 Ec_ueg -0.1252160E-01 Delta_ex -0.9624495E-01 Delta_ec 0.1863120E-01 Delta_et -0.2556031E+00 Pxc 0.7453602E+01 Qxc -0.5165796E+01 3,-1 48 3 -1 -1.457724 2.578483 1.769212 Rho 0.2119487E+00 |GRAD(Rho)| 0.3425127E-15 GRAD(Rho)x 0.1478310E-15 GRAD(Rho)y 0.3076966E-15 GRAD(Rho)z -0.2799613E-16 Laplacian 0.8237949E+00 (-1/4)Del**2(Rho)) -0.2059487E+00 Diamond 0.2488280E+01 Metallicity 0.6302489E+01 Ellipticity 0.2094189E-01 Gb(Abramov) 0.3536307E+00 Vb(Abramov) -0.5013127E+00 Hb(Abramov) -0.1476820E+00 Ex_ueg -0.9333105E-01 Ec_ueg -0.1252160E-01 Delta_ex -0.9624495E-01 Delta_ec 0.1863120E-01 Delta_et -0.2556031E+00 Pxc 0.7453602E+01 Qxc -0.5165796E+01 3,-1 49 3 +1 -1.196298 1.308393 -2.608782 Rho 0.1481000E-01 |GRAD(Rho)| 0.1161695E-14 GRAD(Rho)x -0.2391614E-15 GRAD(Rho)y 0.5559179E-15 GRAD(Rho)z -0.9916113E-15 Laplacian 0.7016708E-01 (-1/4)Del**2(Rho)) -0.1754177E-01 Diamond 0.3771566E-02 Metallicity 0.8771449E+00 Ellipticity -0.1402487E+01 Gb(Abramov) 0.1425896E-01 Vb(Abramov) -0.1097615E-01 Hb(Abramov) 0.3282811E-02 Ex_ueg -0.2686117E-02 Ec_ueg -0.5907939E-03 Delta_ex -0.3651366E-02 Delta_ec 0.9177143E-03 Delta_et -0.7236014E-02 Pxc 0.4546623E+01 Qxc -0.3978761E+01 3,+1 50 3 +1 -1.196298 1.308393 2.608782 Rho 0.1481000E-01 |GRAD(Rho)| 0.1173750E-14 GRAD(Rho)x -0.2057480E-15 GRAD(Rho)y 0.5310877E-15 GRAD(Rho)z 0.1026306E-14 Laplacian 0.7016708E-01 (-1/4)Del**2(Rho)) -0.1754177E-01 Diamond 0.3771566E-02 Metallicity 0.8771449E+00 Ellipticity -0.1402487E+01 Gb(Abramov) 0.1425896E-01 Vb(Abramov) -0.1097615E-01 Hb(Abramov) 0.3282811E-02 Ex_ueg -0.2686117E-02 Ec_ueg -0.5907939E-03 Delta_ex -0.3651366E-02 Delta_ec 0.9177143E-03 Delta_et -0.7236014E-02 Pxc 0.4546623E+01 Qxc -0.3978761E+01 3,+1 51 3 +3 1.112991 1.133163 -1.628813 Rho 0.4309080E-02 |GRAD(Rho)| 0.7702488E-12 GRAD(Rho)x 0.3616183E-12 GRAD(Rho)y 0.2365792E-12 GRAD(Rho)z 0.6376094E-12 Laplacian 0.1792428E-01 (-1/4)Del**2(Rho)) -0.4481069E-02 Diamond 0.1374721E-03 Metallicity 0.4386778E+00 Ellipticity -0.2760682E+00 Gb(Abramov) 0.3315004E-02 Vb(Abramov) -0.2148938E-02 Hb(Abramov) 0.1166065E-02 Ex_ueg -0.5178823E-03 Ec_ueg -0.1173019E-03 Delta_ex -0.6343603E-03 Delta_ec 0.1503964E-03 Delta_et -0.9507311E-03 Pxc 0.4414951E+01 Qxc -0.4217923E+01 3,+3 52 3 +3 1.112991 1.133163 1.628813 Rho 0.4309080E-02 |GRAD(Rho)| 0.7702464E-12 GRAD(Rho)x 0.3616164E-12 GRAD(Rho)y 0.2365779E-12 GRAD(Rho)z -0.6376080E-12 Laplacian 0.1792428E-01 (-1/4)Del**2(Rho)) -0.4481069E-02 Diamond 0.1374721E-03 Metallicity 0.4386778E+00 Ellipticity -0.2760682E+00 Gb(Abramov) 0.3315004E-02 Vb(Abramov) -0.2148938E-02 Hb(Abramov) 0.1166065E-02 Ex_ueg -0.5178823E-03 Ec_ueg -0.1173019E-03 Delta_ex -0.6343603E-03 Delta_ec 0.1503964E-03 Delta_et -0.9507311E-03 Pxc 0.4414951E+01 Qxc -0.4217923E+01 3,+3 53 3 +1 -1.140250 -1.675271 -0.837702 Rho 0.6085241E-02 |GRAD(Rho)| 0.1214718E-16 GRAD(Rho)x 0.2520982E-17 GRAD(Rho)y -0.1112472E-16 GRAD(Rho)z -0.4176031E-17 Laplacian 0.2332041E-01 (-1/4)Del**2(Rho)) -0.5830103E-02 Diamond 0.7043581E-03 Metallicity 0.5993400E+00 Ellipticity -0.5644240E+01 Gb(Abramov) 0.4469104E-02 Vb(Abramov) -0.3108106E-02 Hb(Abramov) 0.1360999E-02 Ex_ueg -0.8205192E-03 Ec_ueg -0.1939100E-03 Delta_ex -0.1202110E-02 Delta_ec 0.7293091E-03 Delta_et -0.4202912E-02 Pxc 0.4231444E+01 Qxc -0.1648287E+01 3,+1 54 3 +1 -1.140250 -1.675271 0.837702 Rho 0.6085241E-02 |GRAD(Rho)| 0.1012630E-16 GRAD(Rho)x 0.4379246E-17 GRAD(Rho)y -0.7623799E-17 GRAD(Rho)z 0.5024123E-17 Laplacian 0.2332041E-01 (-1/4)Del**2(Rho)) -0.5830103E-02 Diamond 0.7043581E-03 Metallicity 0.5993400E+00 Ellipticity -0.5644240E+01 Gb(Abramov) 0.4469104E-02 Vb(Abramov) -0.3108106E-02 Hb(Abramov) 0.1360999E-02 Ex_ueg -0.8205192E-03 Ec_ueg -0.1939100E-03 Delta_ex -0.1202110E-02 Delta_ec 0.7293091E-03 Delta_et -0.4202912E-02 Pxc 0.4231444E+01 Qxc -0.1648287E+01 3,+1 55 3 -1 -0.553857 -3.056139 -1.712403 Rho 0.2312435E+00 |GRAD(Rho)| 0.2873928E-13 GRAD(Rho)x 0.9356556E-14 GRAD(Rho)y -0.1661129E-13 GRAD(Rho)z 0.2150503E-13 Laplacian 0.9001347E+00 (-1/4)Del**2(Rho)) -0.2250337E+00 Diamond 0.3006929E+01 Metallicity 0.6669424E+01 Ellipticity 0.1212736E-01 Gb(Abramov) 0.4001633E+00 Vb(Abramov) -0.5752929E+00 Hb(Abramov) -0.1751296E+00 Ex_ueg -0.1048281E+00 Ec_ueg -0.1383590E-01 Delta_ex -0.1074973E+00 Delta_ec 0.1973032E-01 Delta_et -0.2713336E+00 Pxc 0.7576529E+01 Qxc -0.5448333E+01 3,-1 56 3 -1 -0.553857 -3.056139 1.712403 Rho 0.2312435E+00 |GRAD(Rho)| 0.2848153E-13 GRAD(Rho)x 0.8667654E-14 GRAD(Rho)y -0.1668555E-13 GRAD(Rho)z -0.2139303E-13 Laplacian 0.9001347E+00 (-1/4)Del**2(Rho)) -0.2250337E+00 Diamond 0.3006929E+01 Metallicity 0.6669424E+01 Ellipticity 0.1212736E-01 Gb(Abramov) 0.4001633E+00 Vb(Abramov) -0.5752929E+00 Hb(Abramov) -0.1751296E+00 Ex_ueg -0.1048281E+00 Ec_ueg -0.1383590E-01 Delta_ex -0.1074973E+00 Delta_ec 0.1973032E-01 Delta_et -0.2713336E+00 Pxc 0.7576529E+01 Qxc -0.5448333E+01 3,-1 57 3 -1 -1.239903 -1.694109 0.821566 Rho 0.6090074E-02 |GRAD(Rho)| 0.1220628E-13 GRAD(Rho)x 0.1931728E-14 GRAD(Rho)y 0.1152929E-13 GRAD(Rho)z -0.3512426E-14 Laplacian 0.2316594E-01 (-1/4)Del**2(Rho)) -0.5791484E-02 Diamond 0.7873037E-03 Metallicity 0.6041353E+00 Ellipticity 0.4294077E+01 Gb(Abramov) 0.4444130E-02 Vb(Abramov) -0.3096775E-02 Hb(Abramov) 0.1347355E-02 Ex_ueg -0.8213883E-03 Ec_ueg -0.1941206E-03 Delta_ex -0.1256344E-02 Delta_ec 0.8351868E-03 Delta_et -0.4770356E-02 Pxc 0.4231330E+01 Qxc -0.1504267E+01 3,-1 58 3 -1 -1.239903 -1.694109 -0.821566 Rho 0.6090074E-02 |GRAD(Rho)| 0.1220681E-13 GRAD(Rho)x 0.1933821E-14 GRAD(Rho)y 0.1153104E-13 GRAD(Rho)z 0.3507395E-14 Laplacian 0.2316594E-01 (-1/4)Del**2(Rho)) -0.5791484E-02 Diamond 0.7873037E-03 Metallicity 0.6041353E+00 Ellipticity 0.4294077E+01 Gb(Abramov) 0.4444130E-02 Vb(Abramov) -0.3096775E-02 Hb(Abramov) 0.1347355E-02 Ex_ueg -0.8213883E-03 Ec_ueg -0.1941206E-03 Delta_ex -0.1256344E-02 Delta_ec 0.8351868E-03 Delta_et -0.4770356E-02 Pxc 0.4231330E+01 Qxc -0.1504267E+01 3,-1 59 3 +1 0.529035 3.406791 0.000000 Rho 0.1211923E-01 |GRAD(Rho)| 0.1706961E-14 GRAD(Rho)x 0.1578300E-14 GRAD(Rho)y -0.6501422E-15 GRAD(Rho)z 0.1589080E-17 Laplacian 0.5606555E-01 (-1/4)Del**2(Rho)) -0.1401639E-01 Diamond 0.1898890E-02 Metallicity 0.7859152E+00 Ellipticity -0.1177557E+01 Gb(Abramov) 0.1118021E-01 Vb(Abramov) -0.8344027E-02 Hb(Abramov) 0.2836181E-02 Ex_ueg -0.2055979E-02 Ec_ueg -0.4650761E-03 Delta_ex -0.2655170E-02 Delta_ec 0.5350862E-03 Delta_et -0.4169222E-02 Pxc 0.4420737E+01 Qxc -0.4962134E+01 3,+1 60 3 -1 -0.220167 2.234641 0.855800 Rho 0.4073593E-01 |GRAD(Rho)| 0.2724380E-16 GRAD(Rho)x 0.1116760E-16 GRAD(Rho)y 0.1254392E-16 GRAD(Rho)z -0.2145132E-16 Laplacian 0.1515563E+00 (-1/4)Del**2(Rho)) -0.3788908E-01 Diamond 0.5712129E-01 Metallicity 0.2192814E+01 Ellipticity 0.1181795E-01 Gb(Abramov) 0.3910668E-01 Vb(Abramov) -0.4032427E-01 Hb(Abramov) -0.1217593E-02 Ex_ueg -0.1035194E-01 Ec_ueg -0.1909584E-02 Delta_ex -0.1179410E-01 Delta_ec 0.4418560E-02 Delta_et -0.4411577E-01 Pxc 0.5421048E+01 Qxc -0.2669217E+01 3,-1 61 3 +1 0.638443 2.474130 0.733352 Rho 0.2408392E-01 |GRAD(Rho)| 0.4012337E-16 GRAD(Rho)x 0.1714178E-18 GRAD(Rho)y -0.3859642E-16 GRAD(Rho)z 0.1096226E-16 Laplacian 0.9277235E-01 (-1/4)Del**2(Rho)) -0.2319309E-01 Diamond 0.1166823E-01 Metallicity 0.1491901E+01 Ellipticity -0.3878788E+01 Gb(Abramov) 0.2122902E-01 Vb(Abramov) -0.1926496E-01 Hb(Abramov) 0.1964065E-02 Ex_ueg -0.5136745E-02 Ec_ueg -0.1042702E-02 Delta_ex -0.5729010E-02 Delta_ec 0.1603288E-02 Delta_et -0.1401603E-01 Pxc 0.4926376E+01 Qxc -0.3573288E+01 3,+1 62 3 +1 1.454466 1.593319 2.037932 Rho 0.5377706E-02 |GRAD(Rho)| 0.3250999E-12 GRAD(Rho)x -0.1900429E-12 GRAD(Rho)y -0.1662735E-12 GRAD(Rho)z 0.2047603E-12 Laplacian 0.2218045E-01 (-1/4)Del**2(Rho)) -0.5545111E-02 Diamond 0.5963572E-03 Metallicity 0.5128275E+00 Ellipticity -0.4518040E+01 Gb(Abramov) 0.4170688E-02 Vb(Abramov) -0.2796266E-02 Hb(Abramov) 0.1374423E-02 Ex_ueg -0.6958481E-03 Ec_ueg -0.1632031E-03 Delta_ex -0.1140301E-02 Delta_ec 0.7374055E-03 Delta_et -0.4077597E-02 Pxc 0.4263695E+01 Qxc -0.1546369E+01 3,+1 63 3 -1 0.428104 3.254763 -1.518778 Rho 0.1048149E+00 |GRAD(Rho)| 0.7029568E-13 GRAD(Rho)x 0.4257236E-13 GRAD(Rho)y -0.3831345E-13 GRAD(Rho)z 0.4075729E-13 Laplacian 0.4241184E+00 (-1/4)Del**2(Rho)) -0.1060296E+00 Diamond 0.5554717E+00 Metallicity 0.3785860E+01 Ellipticity 0.8707406E-02 Gb(Abramov) 0.1375886E+00 Vb(Abramov) -0.1691476E+00 Hb(Abramov) -0.3155900E-01 Ex_ueg -0.3649913E-01 Ec_ueg -0.5617634E-02 Delta_ex -0.4174317E-01 Delta_ec 0.1162361E-01 Delta_et -0.1456173E+00 Pxc 0.6497242E+01 Qxc -0.3591239E+01 3,-1 64 3 +1 0.638443 2.474130 -0.733352 Rho 0.2408392E-01 |GRAD(Rho)| 0.1300532E-11 GRAD(Rho)x -0.4113342E-12 GRAD(Rho)y -0.1135140E-11 GRAD(Rho)z 0.4833687E-12 Laplacian 0.9277235E-01 (-1/4)Del**2(Rho)) -0.2319309E-01 Diamond 0.1166823E-01 Metallicity 0.1491901E+01 Ellipticity -0.3878788E+01 Gb(Abramov) 0.2122902E-01 Vb(Abramov) -0.1926496E-01 Hb(Abramov) 0.1964065E-02 Ex_ueg -0.5136745E-02 Ec_ueg -0.1042702E-02 Delta_ex -0.5729010E-02 Delta_ec 0.1603288E-02 Delta_et -0.1401603E-01 Pxc 0.4926376E+01 Qxc -0.3573288E+01 3,+1 65 3 -1 0.428104 3.254763 1.518778 Rho 0.1048149E+00 |GRAD(Rho)| 0.1056089E-15 GRAD(Rho)x -0.1037920E-15 GRAD(Rho)y 0.1633757E-16 GRAD(Rho)z -0.1065567E-16 Laplacian 0.4241184E+00 (-1/4)Del**2(Rho)) -0.1060296E+00 Diamond 0.5554717E+00 Metallicity 0.3785860E+01 Ellipticity 0.8707406E-02 Gb(Abramov) 0.1375886E+00 Vb(Abramov) -0.1691476E+00 Hb(Abramov) -0.3155900E-01 Ex_ueg -0.3649913E-01 Ec_ueg -0.5617634E-02 Delta_ex -0.4174317E-01 Delta_ec 0.1162361E-01 Delta_et -0.1456173E+00 Pxc 0.6497242E+01 Qxc -0.3591239E+01 3,-1 66 3 +3 0.469982 3.116884 -0.000000 Rho 0.1181551E-01 |GRAD(Rho)| 0.9711917E-14 GRAD(Rho)x 0.1486118E-14 GRAD(Rho)y -0.9597240E-14 GRAD(Rho)z -0.7597953E-16 Laplacian 0.5336952E-01 (-1/4)Del**2(Rho)) -0.1334238E-01 Diamond 0.1138464E-02 Metallicity 0.7914200E+00 Ellipticity -0.6443376E+00 Gb(Abramov) 0.1065482E-01 Vb(Abramov) -0.7967269E-02 Hb(Abramov) 0.2687556E-02 Ex_ueg -0.1987566E-02 Ec_ueg -0.4510588E-03 Delta_ex -0.2330889E-02 Delta_ec 0.1896700E-03 Delta_et -0.1806580E-02 Pxc 0.4406444E+01 Qxc -0.1228918E+02 3,+3 67 3 +1 1.454466 1.593319 -2.037932 Rho 0.5377706E-02 |GRAD(Rho)| 0.6659896E-17 GRAD(Rho)x -0.4202501E-17 GRAD(Rho)y -0.1354359E-18 GRAD(Rho)z -0.5164770E-17 Laplacian 0.2218045E-01 (-1/4)Del**2(Rho)) -0.5545111E-02 Diamond 0.5963572E-03 Metallicity 0.5128275E+00 Ellipticity -0.4518040E+01 Gb(Abramov) 0.4170688E-02 Vb(Abramov) -0.2796266E-02 Hb(Abramov) 0.1374423E-02 Ex_ueg -0.6958481E-03 Ec_ueg -0.1632031E-03 Delta_ex -0.1140301E-02 Delta_ec 0.7374055E-03 Delta_et -0.4077597E-02 Pxc 0.4263695E+01 Qxc -0.1546369E+01 3,+1 68 3 -1 1.258071 2.014295 -0.000000 Rho 0.3910006E-01 |GRAD(Rho)| 0.1546013E-16 GRAD(Rho)x 0.1538466E-16 GRAD(Rho)y 0.1323807E-17 GRAD(Rho)z 0.7584771E-18 Laplacian 0.1492515E+00 (-1/4)Del**2(Rho)) -0.3731287E-01 Diamond 0.5298132E-01 Metallicity 0.2079650E+01 Ellipticity 0.1843179E-01 Gb(Abramov) 0.3780819E-01 Vb(Abramov) -0.3830352E-01 Hb(Abramov) -0.4953265E-03 Ex_ueg -0.9801403E-02 Ec_ueg -0.1821877E-02 Delta_ex -0.1148364E-01 Delta_ec 0.4328926E-02 Delta_et -0.4274601E-01 Pxc 0.5379838E+01 Qxc -0.2652768E+01 3,-1 69 3 +1 1.406806 0.705822 -0.827213 Rho 0.7741189E-02 |GRAD(Rho)| 0.1166316E-16 GRAD(Rho)x 0.1032566E-16 GRAD(Rho)y 0.5181427E-17 GRAD(Rho)z -0.1600853E-17 Laplacian 0.3235142E-01 (-1/4)Del**2(Rho)) -0.8087854E-02 Diamond 0.7794369E-03 Metallicity 0.6452569E+00 Ellipticity -0.1373906E+01 Gb(Abramov) 0.6261694E-02 Vb(Abramov) -0.4435533E-02 Hb(Abramov) 0.1826161E-02 Ex_ueg -0.1130998E-02 Ec_ueg -0.2667199E-03 Delta_ex -0.1454440E-02 Delta_ec 0.4823012E-03 Delta_et -0.3185578E-02 Pxc 0.4240397E+01 Qxc -0.3015626E+01 3,+1 70 3 +1 1.406806 0.705822 0.827213 Rho 0.7741189E-02 |GRAD(Rho)| 0.5636755E-17 GRAD(Rho)x 0.2253359E-17 GRAD(Rho)y 0.5122180E-17 GRAD(Rho)z -0.6772318E-18 Laplacian 0.3235142E-01 (-1/4)Del**2(Rho)) -0.8087854E-02 Diamond 0.7794369E-03 Metallicity 0.6452569E+00 Ellipticity -0.1373906E+01 Gb(Abramov) 0.6261694E-02 Vb(Abramov) -0.4435533E-02 Hb(Abramov) 0.1826161E-02 Ex_ueg -0.1130998E-02 Ec_ueg -0.2667199E-03 Delta_ex -0.1454440E-02 Delta_ec 0.4823012E-03 Delta_et -0.3185578E-02 Pxc 0.4240397E+01 Qxc -0.3015626E+01 3,+1 71 3 +1 0.150451 0.929972 -1.597041 Rho 0.7916336E-02 |GRAD(Rho)| 0.1292031E-16 GRAD(Rho)x 0.4031877E-18 GRAD(Rho)y 0.2778480E-17 GRAD(Rho)z 0.1261158E-16 Laplacian 0.3264507E-01 (-1/4)Del**2(Rho)) -0.8161268E-02 Diamond 0.7955531E-03 Metallicity 0.6637470E+00 Ellipticity -0.1374038E+01 Gb(Abramov) 0.6343682E-02 Vb(Abramov) -0.4526095E-02 Hb(Abramov) 0.1817586E-02 Ex_ueg -0.1165245E-02 Ec_ueg -0.2744957E-03 Delta_ex -0.1468141E-02 Delta_ec 0.4729704E-03 Delta_et -0.3153108E-02 Pxc 0.4245040E+01 Qxc -0.3104087E+01 3,+1 72 3 +1 0.335061 -1.243027 -2.412992 Rho 0.2566824E-01 |GRAD(Rho)| 0.9368705E-14 GRAD(Rho)x -0.1389011E-14 GRAD(Rho)y 0.6457316E-15 GRAD(Rho)z -0.9242636E-14 Laplacian 0.1012725E+00 (-1/4)Del**2(Rho)) -0.2531812E-01 Diamond 0.1454105E-01 Metallicity 0.1519784E+01 Ellipticity -0.5535893E+01 Gb(Abramov) 0.2329176E-01 Vb(Abramov) -0.2126540E-01 Hb(Abramov) 0.2026362E-02 Ex_ueg -0.5592163E-02 Ec_ueg -0.1122418E-02 Delta_ex -0.6427667E-02 Delta_ec 0.1869375E-02 Delta_et -0.1657577E-01 Pxc 0.4982249E+01 Qxc -0.3438404E+01 3,+1 73 3 +1 0.335061 -1.243027 2.412992 Rho 0.2566824E-01 |GRAD(Rho)| 0.9368046E-14 GRAD(Rho)x -0.1388341E-14 GRAD(Rho)y 0.6467294E-15 GRAD(Rho)z 0.9241999E-14 Laplacian 0.1012725E+00 (-1/4)Del**2(Rho)) -0.2531812E-01 Diamond 0.1454105E-01 Metallicity 0.1519784E+01 Ellipticity -0.5535893E+01 Gb(Abramov) 0.2329176E-01 Vb(Abramov) -0.2126540E-01 Hb(Abramov) 0.2026362E-02 Ex_ueg -0.5592163E-02 Ec_ueg -0.1122418E-02 Delta_ex -0.6427667E-02 Delta_ec 0.1869375E-02 Delta_et -0.1657577E-01 Pxc 0.4982249E+01 Qxc -0.3438404E+01 3,+1 74 3 +1 0.150451 0.929972 1.597041 Rho 0.7916336E-02 |GRAD(Rho)| 0.9215757E-17 GRAD(Rho)x -0.6760399E-18 GRAD(Rho)y 0.1991095E-17 GRAD(Rho)z -0.8972663E-17 Laplacian 0.3264507E-01 (-1/4)Del**2(Rho)) -0.8161268E-02 Diamond 0.7955531E-03 Metallicity 0.6637470E+00 Ellipticity -0.1374038E+01 Gb(Abramov) 0.6343682E-02 Vb(Abramov) -0.4526095E-02 Hb(Abramov) 0.1817586E-02 Ex_ueg -0.1165245E-02 Ec_ueg -0.2744957E-03 Delta_ex -0.1468141E-02 Delta_ec 0.4729704E-03 Delta_et -0.3153108E-02 Pxc 0.4245040E+01 Qxc -0.3104087E+01 3,+1 75 3 +1 2.088144 -2.073673 0.000000 Rho 0.4579784E-02 |GRAD(Rho)| 0.4225771E-13 GRAD(Rho)x 0.1745016E-13 GRAD(Rho)y 0.9672776E-14 GRAD(Rho)z 0.3725109E-13 Laplacian 0.1856024E-01 (-1/4)Del**2(Rho)) -0.4640059E-02 Diamond 0.4234621E-03 Metallicity 0.4689264E+00 Ellipticity -0.7510830E+01 Gb(Abramov) 0.3456014E-02 Vb(Abramov) -0.2271968E-02 Hb(Abramov) 0.1184045E-02 Ex_ueg -0.5617095E-03 Ec_ueg -0.1288743E-03 Delta_ex -0.9479063E-03 Delta_ec 0.6567640E-03 Delta_et -0.3444401E-02 Pxc 0.4358585E+01 Qxc -0.1443298E+01 3,+1 76 3 -1 3.207237 -0.804152 -0.867306 Rho 0.1422738E+00 |GRAD(Rho)| 0.1273597E-11 GRAD(Rho)x 0.2166348E-12 GRAD(Rho)y -0.2387607E-12 GRAD(Rho)z 0.1232117E-11 Laplacian 0.5971319E+00 (-1/4)Del**2(Rho)) -0.1492830E+00 Diamond 0.1142666E+01 Metallicity 0.4474570E+01 Ellipticity 0.1515618E-01 Gb(Abramov) 0.2108515E+00 Vb(Abramov) -0.2724200E+00 Hb(Abramov) -0.6156852E-01 Ex_ueg -0.5485528E-01 Ec_ueg -0.7950777E-02 Delta_ex -0.6337642E-01 Delta_ec 0.1548400E-01 Delta_et -0.2048506E+00 Pxc 0.6899361E+01 Qxc -0.4093026E+01 3,-1 77 3 +1 1.726588 -0.710447 0.000000 Rho 0.6766775E-02 |GRAD(Rho)| 0.4001075E-14 GRAD(Rho)x 0.2933814E-14 GRAD(Rho)y 0.1723355E-14 GRAD(Rho)z 0.2105086E-14 Laplacian 0.2721473E-01 (-1/4)Del**2(Rho)) -0.6803682E-02 Diamond 0.5454763E-03 Metallicity 0.6129788E+00 Ellipticity -0.1362995E+01 Gb(Abramov) 0.5230873E-02 Vb(Abramov) -0.3658065E-02 Hb(Abramov) 0.1572808E-02 Ex_ueg -0.9452806E-03 Ec_ueg -0.2237191E-03 Delta_ex -0.1183186E-02 Delta_ec 0.4049741E-03 Delta_et -0.2582261E-02 Pxc 0.4225301E+01 Qxc -0.2921635E+01 3,+1 78 3 -1 3.207237 -0.804152 0.867306 Rho 0.1422738E+00 |GRAD(Rho)| 0.1684235E-13 GRAD(Rho)x -0.1199558E-13 GRAD(Rho)y -0.1050511E-14 GRAD(Rho)z -0.1177571E-13 Laplacian 0.5971319E+00 (-1/4)Del**2(Rho)) -0.1492830E+00 Diamond 0.1142666E+01 Metallicity 0.4474570E+01 Ellipticity 0.1515618E-01 Gb(Abramov) 0.2108515E+00 Vb(Abramov) -0.2724200E+00 Hb(Abramov) -0.6156852E-01 Ex_ueg -0.5485528E-01 Ec_ueg -0.7950777E-02 Delta_ex -0.6337642E-01 Delta_ec 0.1548400E-01 Delta_et -0.2048506E+00 Pxc 0.6899361E+01 Qxc -0.4093026E+01 3,-1 79 3 +1 3.013947 0.474298 -0.000000 Rho 0.1251214E-01 |GRAD(Rho)| 0.1668454E-11 GRAD(Rho)x -0.7379245E-12 GRAD(Rho)y 0.1496397E-11 GRAD(Rho)z 0.3007444E-17 Laplacian 0.6265286E-01 (-1/4)Del**2(Rho)) -0.1566321E-01 Diamond 0.2612927E-02 Metallicity 0.7416946E+00 Ellipticity -0.1247039E+01 Gb(Abramov) 0.1237836E-01 Vb(Abramov) -0.9093512E-02 Hb(Abramov) 0.3284851E-02 Ex_ueg -0.2145329E-02 Ec_ueg -0.4832626E-03 Delta_ex -0.3101361E-02 Delta_ec 0.7909202E-03 Delta_et -0.6008148E-02 Pxc 0.4439262E+01 Qxc -0.3921206E+01 3,+1 80 3 +3 -0.897322 0.721142 1.615752 Rho 0.4520056E-02 |GRAD(Rho)| 0.3419772E-17 GRAD(Rho)x 0.1356090E-17 GRAD(Rho)y 0.2943066E-17 GRAD(Rho)z -0.1092805E-17 Laplacian 0.1811400E-01 (-1/4)Del**2(Rho)) -0.4528499E-02 Diamond 0.1388865E-03 Metallicity 0.4700802E+00 Ellipticity -0.3476785E+00 Gb(Abramov) 0.3373792E-02 Vb(Abramov) -0.2219085E-02 Hb(Abramov) 0.1154707E-02 Ex_ueg -0.5519632E-03 Ec_ueg -0.1263177E-03 Delta_ex -0.6390893E-03 Delta_ec 0.1342402E-03 Delta_et -0.8853297E-03 Pxc 0.4369644E+01 Qxc -0.4760789E+01 3,+3 81 3 +3 -0.897322 0.721142 -1.615752 Rho 0.4520056E-02 |GRAD(Rho)| 0.3736549E-17 GRAD(Rho)x -0.3279712E-17 GRAD(Rho)y 0.1370499E-17 GRAD(Rho)z -0.1151965E-17 Laplacian 0.1811400E-01 (-1/4)Del**2(Rho)) -0.4528499E-02 Diamond 0.1388865E-03 Metallicity 0.4700802E+00 Ellipticity -0.3476785E+00 Gb(Abramov) 0.3373792E-02 Vb(Abramov) -0.2219085E-02 Hb(Abramov) 0.1154707E-02 Ex_ueg -0.5519632E-03 Ec_ueg -0.1263177E-03 Delta_ex -0.6390893E-03 Delta_ec 0.1342402E-03 Delta_et -0.8853297E-03 Pxc 0.4369644E+01 Qxc -0.4760789E+01 3,+3 82 3 -1 0.466285 -1.804427 -1.534327 Rho 0.4775224E-01 |GRAD(Rho)| 0.5365464E-13 GRAD(Rho)x 0.1874785E-13 GRAD(Rho)y -0.4936588E-13 GRAD(Rho)z -0.9505218E-14 Laplacian 0.1779165E+00 (-1/4)Del**2(Rho)) -0.4447913E-01 Diamond 0.8424387E-01 Metallicity 0.2434369E+01 Ellipticity 0.1991831E-01 Gb(Abramov) 0.4769919E-01 Vb(Abramov) -0.5091925E-01 Hb(Abramov) -0.3220059E-02 Ex_ueg -0.1279509E-01 Ec_ueg -0.2291008E-02 Delta_ex -0.1445441E-01 Delta_ec 0.5263757E-02 Delta_et -0.5483059E-01 Pxc 0.5584918E+01 Qxc -0.2746026E+01 3,-1 83 3 -1 0.466285 -1.804427 1.534327 Rho 0.4775224E-01 |GRAD(Rho)| 0.5360968E-13 GRAD(Rho)x 0.1875099E-13 GRAD(Rho)y -0.4931833E-13 GRAD(Rho)z 0.9492124E-14 Laplacian 0.1779165E+00 (-1/4)Del**2(Rho)) -0.4447913E-01 Diamond 0.8424387E-01 Metallicity 0.2434369E+01 Ellipticity 0.1991831E-01 Gb(Abramov) 0.4769919E-01 Vb(Abramov) -0.5091925E-01 Hb(Abramov) -0.3220059E-02 Ex_ueg -0.1279509E-01 Ec_ueg -0.2291008E-02 Delta_ex -0.1445441E-01 Delta_ec 0.5263757E-02 Delta_et -0.5483059E-01 Pxc 0.5584918E+01 Qxc -0.2746026E+01 3,-1 84 3 -1 -0.220167 2.234641 -0.855800 Rho 0.4073593E-01 |GRAD(Rho)| 0.9825964E-15 GRAD(Rho)x -0.7800701E-15 GRAD(Rho)y -0.2797447E-15 GRAD(Rho)z -0.5279480E-15 Laplacian 0.1515563E+00 (-1/4)Del**2(Rho)) -0.3788908E-01 Diamond 0.5712129E-01 Metallicity 0.2192814E+01 Ellipticity 0.1181795E-01 Gb(Abramov) 0.3910668E-01 Vb(Abramov) -0.4032427E-01 Hb(Abramov) -0.1217593E-02 Ex_ueg -0.1035194E-01 Ec_ueg -0.1909584E-02 Delta_ex -0.1179410E-01 Delta_ec 0.4418560E-02 Delta_et -0.4411577E-01 Pxc 0.5421048E+01 Qxc -0.2669217E+01 3,-1 85 3 +1 1.373922 -1.611856 -1.687872 Rho 0.2455228E-01 |GRAD(Rho)| 0.4317450E-11 GRAD(Rho)x 0.4166889E-11 GRAD(Rho)y 0.4507944E-12 GRAD(Rho)z -0.1036433E-11 Laplacian 0.9649313E-01 (-1/4)Del**2(Rho)) -0.2412328E-01 Diamond 0.1271449E-01 Metallicity 0.1481165E+01 Ellipticity -0.4144836E+01 Gb(Abramov) 0.2203728E-01 Vb(Abramov) -0.1995128E-01 Hb(Abramov) 0.2086002E-02 Ex_ueg -0.5270368E-02 Ec_ueg -0.1066199E-02 Delta_ex -0.6017452E-02 Delta_ec 0.1717727E-02 Delta_et -0.1507609E-01 Pxc 0.4943138E+01 Qxc -0.3503149E+01 3,+1 86 3 +1 1.373922 -1.611856 1.687872 Rho 0.2455228E-01 |GRAD(Rho)| 0.4317407E-11 GRAD(Rho)x 0.4166846E-11 GRAD(Rho)y 0.4508163E-12 GRAD(Rho)z 0.1036419E-11 Laplacian 0.9649313E-01 (-1/4)Del**2(Rho)) -0.2412328E-01 Diamond 0.1271449E-01 Metallicity 0.1481165E+01 Ellipticity -0.4144836E+01 Gb(Abramov) 0.2203728E-01 Vb(Abramov) -0.1995128E-01 Hb(Abramov) 0.2086002E-02 Ex_ueg -0.5270368E-02 Ec_ueg -0.1066199E-02 Delta_ex -0.6017452E-02 Delta_ec 0.1717727E-02 Delta_et -0.1507609E-01 Pxc 0.4943138E+01 Qxc -0.3503149E+01 3,+1 87 3 -1 -1.636489 -0.030218 -1.562793 Rho 0.7139475E-02 |GRAD(Rho)| 0.2780727E-14 GRAD(Rho)x 0.3829402E-15 GRAD(Rho)y -0.4856684E-15 GRAD(Rho)z -0.2711075E-14 Laplacian 0.2748794E-01 (-1/4)Del**2(Rho)) -0.6871985E-02 Diamond 0.1191862E-02 Metallicity 0.6636129E+00 Ellipticity 0.4103870E+00 Gb(Abramov) 0.5341379E-02 Vb(Abramov) -0.3810774E-02 Hb(Abramov) 0.1530605E-02 Ex_ueg -0.1015329E-02 Ec_ueg -0.2401140E-03 Delta_ex -0.1556998E-02 Delta_ec 0.1026962E-02 Delta_et -0.6142957E-02 Pxc 0.4228529E+01 Qxc -0.1516120E+01 3,-1 88 3 -1 1.447680 -2.639616 -1.990726 Rho 0.8401362E-01 |GRAD(Rho)| 0.2693731E-15 GRAD(Rho)x 0.2624887E-15 GRAD(Rho)y 0.6017491E-16 GRAD(Rho)z 0.6364606E-17 Laplacian 0.3385270E+00 (-1/4)Del**2(Rho)) -0.8463175E-01 Diamond 0.3380275E+00 Metallicity 0.3280470E+01 Ellipticity 0.7746783E-02 Gb(Abramov) 0.1026931E+00 Vb(Abramov) -0.1207545E+00 Hb(Abramov) -0.1806140E-01 Ex_ueg -0.2717595E-01 Ec_ueg -0.4367304E-02 Delta_ex -0.3162742E-01 Delta_ec 0.9680791E-02 Delta_et -0.1158536E+00 Pxc 0.6222591E+01 Qxc -0.3267028E+01 3,-1 89 3 -1 1.447680 -2.639616 1.990726 Rho 0.8401362E-01 |GRAD(Rho)| 0.4084732E-15 GRAD(Rho)x 0.3919255E-15 GRAD(Rho)y 0.1150847E-15 GRAD(Rho)z -0.5332072E-18 Laplacian 0.3385270E+00 (-1/4)Del**2(Rho)) -0.8463175E-01 Diamond 0.3380275E+00 Metallicity 0.3280470E+01 Ellipticity 0.7746783E-02 Gb(Abramov) 0.1026931E+00 Vb(Abramov) -0.1207545E+00 Hb(Abramov) -0.1806140E-01 Ex_ueg -0.2717595E-01 Ec_ueg -0.4367304E-02 Delta_ex -0.3162742E-01 Delta_ec 0.9680791E-02 Delta_et -0.1158536E+00 Pxc 0.6222591E+01 Qxc -0.3267028E+01 3,-1 90 3 -1 1.830890 3.053000 -0.714564 Rho 0.1644518E+00 |GRAD(Rho)| 0.8392706E-12 GRAD(Rho)x 0.4628001E-12 GRAD(Rho)y -0.3675845E-12 GRAD(Rho)z 0.5958798E-12 Laplacian 0.6452363E+00 (-1/4)Del**2(Rho)) -0.1613091E+00 Diamond 0.1462351E+01 Metallicity 0.5271796E+01 Ellipticity 0.4036463E-01 Gb(Abramov) 0.2492708E+00 Vb(Abramov) -0.3372326E+00 Hb(Abramov) -0.8796174E-01 Ex_ueg -0.6654312E-01 Ec_ueg -0.9374965E-02 Delta_ex -0.7090470E-01 Delta_ec 0.1602846E-01 Delta_et -0.2160417E+00 Pxc 0.7097959E+01 Qxc -0.4423674E+01 3,-1 91 3 -1 1.830890 3.053000 0.714564 Rho 0.1644518E+00 |GRAD(Rho)| 0.1458220E-12 GRAD(Rho)x 0.9411899E-13 GRAD(Rho)y -0.4212436E-13 GRAD(Rho)z -0.1031078E-12 Laplacian 0.6452363E+00 (-1/4)Del**2(Rho)) -0.1613091E+00 Diamond 0.1462351E+01 Metallicity 0.5271796E+01 Ellipticity 0.4036463E-01 Gb(Abramov) 0.2492708E+00 Vb(Abramov) -0.3372326E+00 Hb(Abramov) -0.8796174E-01 Ex_ueg -0.6654312E-01 Ec_ueg -0.9374965E-02 Delta_ex -0.7090470E-01 Delta_ec 0.1602846E-01 Delta_et -0.2160417E+00 Pxc 0.7097959E+01 Qxc -0.4423674E+01 3,-1 92 3 -1 2.687628 -1.533740 1.999168 Rho 0.1784594E+00 |GRAD(Rho)| 0.1964890E-13 GRAD(Rho)x -0.1689183E-13 GRAD(Rho)y -0.1002464E-13 GRAD(Rho)z -0.5021144E-15 Laplacian 0.6961985E+00 (-1/4)Del**2(Rho)) -0.1740496E+00 Diamond 0.1731380E+01 Metallicity 0.5599024E+01 Ellipticity 0.4653642E-01 Gb(Abramov) 0.2784511E+00 Vb(Abramov) -0.3828525E+00 Hb(Abramov) -0.1044014E+00 Ex_ueg -0.7420574E-01 Ec_ueg -0.1028958E-01 Delta_ex -0.7801156E-01 Delta_ec 0.1680240E-01 Delta_et -0.2282372E+00 Pxc 0.7211734E+01 Qxc -0.4642882E+01 3,-1 93 3 -1 2.687628 -1.533740 -1.999168 Rho 0.1784594E+00 |GRAD(Rho)| 0.1638095E-14 GRAD(Rho)x -0.1546113E-14 GRAD(Rho)y 0.3860844E-15 GRAD(Rho)z 0.3792471E-15 Laplacian 0.6961984E+00 (-1/4)Del**2(Rho)) -0.1740496E+00 Diamond 0.1731380E+01 Metallicity 0.5599024E+01 Ellipticity 0.4653642E-01 Gb(Abramov) 0.2784511E+00 Vb(Abramov) -0.3828525E+00 Hb(Abramov) -0.1044015E+00 Ex_ueg -0.7420574E-01 Ec_ueg -0.1028958E-01 Delta_ex -0.7801156E-01 Delta_ec 0.1680240E-01 Delta_et -0.2282372E+00 Pxc 0.7211734E+01 Qxc -0.4642882E+01 3,-1 94 3 +1 -1.424325 1.085237 0.882508 Rho 0.7006617E-02 |GRAD(Rho)| 0.4641877E-14 GRAD(Rho)x 0.4005886E-14 GRAD(Rho)y 0.1634121E-15 GRAD(Rho)z -0.2339486E-14 Laplacian 0.2753794E-01 (-1/4)Del**2(Rho)) -0.6884484E-02 Diamond 0.7900721E-03 Metallicity 0.6419912E+00 Ellipticity -0.2004065E+01 Gb(Abramov) 0.5326286E-02 Vb(Abramov) -0.3768087E-02 Hb(Abramov) 0.1558198E-02 Ex_ueg -0.9902151E-03 Ec_ueg -0.2342621E-03 Delta_ex -0.1332685E-02 Delta_ec 0.6332672E-03 Delta_et -0.3894158E-02 Pxc 0.4226954E+01 Qxc -0.2104458E+01 3,+1 95 3 -1 -1.775634 0.928601 0.954227 Rho 0.7320319E-02 |GRAD(Rho)| 0.1051572E-16 GRAD(Rho)x -0.1074048E-17 GRAD(Rho)y 0.7343617E-17 GRAD(Rho)z 0.7449708E-17 Laplacian 0.2761617E-01 (-1/4)Del**2(Rho)) -0.6904043E-02 Diamond 0.1220029E-02 Metallicity 0.6886519E+00 Ellipticity 0.4007047E+00 Gb(Abramov) 0.5395109E-02 Vb(Abramov) -0.3886175E-02 Hb(Abramov) 0.1508934E-02 Ex_ueg -0.1049764E-02 Ec_ueg -0.2480927E-03 Delta_ex -0.1561512E-02 Delta_ec 0.1013409E-02 Delta_et -0.6113914E-02 Pxc 0.4231338E+01 Qxc -0.1540851E+01 3,-1 96 3 +1 -1.773301 0.530201 1.398485 Rho 0.6333830E-02 |GRAD(Rho)| 0.1122524E-16 GRAD(Rho)x -0.5194860E-18 GRAD(Rho)y 0.7766187E-17 GRAD(Rho)z 0.8088423E-17 Laplacian 0.2367016E-01 (-1/4)Del**2(Rho)) -0.5917541E-02 Diamond 0.5762160E-03 Metallicity 0.6312324E+00 Ellipticity -0.1932430E+01 Gb(Abramov) 0.4567584E-02 Vb(Abramov) -0.3217628E-02 Hb(Abramov) 0.1349956E-02 Ex_ueg -0.8655130E-03 Ec_ueg -0.2047569E-03 Delta_ex -0.1109142E-02 Delta_ec 0.5245829E-03 Delta_et -0.3144331E-02 Pxc 0.4227026E+01 Qxc -0.2114332E+01 3,+1 97 3 -1 -2.039724 1.188267 2.301705 Rho 0.4799028E-01 |GRAD(Rho)| 0.1236951E-15 GRAD(Rho)x 0.1343176E-16 GRAD(Rho)y -0.1213283E-15 GRAD(Rho)z 0.1998782E-16 Laplacian 0.1284056E+00 (-1/4)Del**2(Rho)) -0.3210140E-01 Diamond 0.9584834E-01 Metallicity 0.3401089E+01 Ellipticity 0.1063475E-01 Gb(Abramov) 0.3959755E-01 Vb(Abramov) -0.4709371E-01 Hb(Abramov) -0.7496155E-02 Ex_ueg -0.1288021E-01 Ec_ueg -0.2304089E-02 Delta_ex -0.1202178E-01 Delta_ec 0.6613912E-02 Delta_et -0.6969411E-01 Pxc 0.5590151E+01 Qxc -0.1817651E+01 3,-1 98 3 -1 -2.039724 1.188267 -2.301705 Rho 0.4799028E-01 |GRAD(Rho)| 0.4879897E-16 GRAD(Rho)x 0.1328126E-17 GRAD(Rho)y 0.3696067E-16 GRAD(Rho)z -0.3183526E-16 Laplacian 0.1284056E+00 (-1/4)Del**2(Rho)) -0.3210140E-01 Diamond 0.9584834E-01 Metallicity 0.3401089E+01 Ellipticity 0.1063475E-01 Gb(Abramov) 0.3959755E-01 Vb(Abramov) -0.4709371E-01 Hb(Abramov) -0.7496155E-02 Ex_ueg -0.1288021E-01 Ec_ueg -0.2304089E-02 Delta_ex -0.1202178E-01 Delta_ec 0.6613912E-02 Delta_et -0.6969411E-01 Pxc 0.5590151E+01 Qxc -0.1817651E+01 3,-1 99 3 +1 -1.773301 0.530201 -1.398485 Rho 0.6333830E-02 |GRAD(Rho)| 0.4776849E-13 GRAD(Rho)x -0.4634964E-16 GRAD(Rho)y -0.4014990E-13 GRAD(Rho)z 0.2588072E-13 Laplacian 0.2367016E-01 (-1/4)Del**2(Rho)) -0.5917541E-02 Diamond 0.5762160E-03 Metallicity 0.6312324E+00 Ellipticity -0.1932430E+01 Gb(Abramov) 0.4567584E-02 Vb(Abramov) -0.3217628E-02 Hb(Abramov) 0.1349956E-02 Ex_ueg -0.8655130E-03 Ec_ueg -0.2047569E-03 Delta_ex -0.1109142E-02 Delta_ec 0.5245829E-03 Delta_et -0.3144331E-02 Pxc 0.4227026E+01 Qxc -0.2114332E+01 3,+1 100 3 -1 -1.775634 0.928601 -0.954227 Rho 0.7320319E-02 |GRAD(Rho)| 0.3325018E-16 GRAD(Rho)x -0.1544988E-16 GRAD(Rho)y 0.2468593E-16 GRAD(Rho)z 0.1604619E-16 Laplacian 0.2761617E-01 (-1/4)Del**2(Rho)) -0.6904043E-02 Diamond 0.1220029E-02 Metallicity 0.6886519E+00 Ellipticity 0.4007047E+00 Gb(Abramov) 0.5395109E-02 Vb(Abramov) -0.3886175E-02 Hb(Abramov) 0.1508934E-02 Ex_ueg -0.1049764E-02 Ec_ueg -0.2480927E-03 Delta_ex -0.1561512E-02 Delta_ec 0.1013409E-02 Delta_et -0.6113914E-02 Pxc 0.4231338E+01 Qxc -0.1540851E+01 3,-1 101 3 +1 -1.424325 1.085237 -0.882508 Rho 0.7006617E-02 |GRAD(Rho)| 0.1787735E-16 GRAD(Rho)x 0.1559896E-16 GRAD(Rho)y -0.1958340E-17 GRAD(Rho)z 0.8510987E-17 Laplacian 0.2753794E-01 (-1/4)Del**2(Rho)) -0.6884484E-02 Diamond 0.7900721E-03 Metallicity 0.6419912E+00 Ellipticity -0.2004065E+01 Gb(Abramov) 0.5326286E-02 Vb(Abramov) -0.3768087E-02 Hb(Abramov) 0.1558198E-02 Ex_ueg -0.9902151E-03 Ec_ueg -0.2342621E-03 Delta_ex -0.1332685E-02 Delta_ec 0.6332672E-03 Delta_et -0.3894158E-02 Pxc 0.4226954E+01 Qxc -0.2104458E+01 3,+1 102 3 +3 1.808573 0.237025 -0.000000 Rho 0.4202554E-02 |GRAD(Rho)| 0.2079650E-13 GRAD(Rho)x -0.1293959E-13 GRAD(Rho)y 0.1628071E-13 GRAD(Rho)z -0.4394548E-17 Laplacian 0.1727674E-01 (-1/4)Del**2(Rho)) -0.4319185E-02 Diamond 0.1076618E-03 Metallicity 0.4365226E+00 Ellipticity -0.2533464E+00 Gb(Abramov) 0.3193694E-02 Vb(Abramov) -0.2068202E-02 Hb(Abramov) 0.1125491E-02 Ex_ueg -0.5008827E-03 Ec_ueg -0.1127585E-03 Delta_ex -0.5836177E-03 Delta_ec 0.1022886E-03 Delta_et -0.7085818E-03 Pxc 0.4442084E+01 Qxc -0.5705597E+01 3,+3 103 3 +1 -1.161078 -0.138529 -1.640356 Rho 0.6562458E-02 |GRAD(Rho)| 0.1288120E-16 GRAD(Rho)x -0.1856696E-17 GRAD(Rho)y -0.8429672E-17 GRAD(Rho)z -0.9561308E-17 Laplacian 0.2634676E-01 (-1/4)Del**2(Rho)) -0.6586691E-02 Diamond 0.6671495E-03 Metallicity 0.6016309E+00 Ellipticity -0.1747155E+01 Gb(Abramov) 0.5051587E-02 Vb(Abramov) -0.3516483E-02 Hb(Abramov) 0.1535104E-02 Ex_ueg -0.9074174E-03 Ec_ueg -0.2147592E-03 Delta_ex -0.1240666E-02 Delta_ec 0.5773320E-03 Delta_et -0.3499343E-02 Pxc 0.4225278E+01 Qxc -0.2148965E+01 3,+1 104 3 -1 0.124683 0.910939 -3.293664 Rho 0.1462258E+00 |GRAD(Rho)| 0.1395219E-12 GRAD(Rho)x 0.1190922E-12 GRAD(Rho)y 0.7264054E-13 GRAD(Rho)z -0.2600357E-14 Laplacian 0.6088849E+00 (-1/4)Del**2(Rho)) -0.1522212E+00 Diamond 0.1196478E+01 Metallicity 0.4593229E+01 Ellipticity 0.1561356E-01 Gb(Abramov) 0.2180120E+00 Vb(Abramov) -0.2838027E+00 Hb(Abramov) -0.6579075E-01 Ex_ueg -0.5689627E-01 Ec_ueg -0.8202352E-02 Delta_ex -0.6497847E-01 Delta_ec 0.1554229E-01 Delta_et -0.2061456E+00 Pxc 0.6936581E+01 Qxc -0.4180752E+01 3,-1 105 3 -1 -0.039536 0.564040 -0.000000 Rho 0.1829263E+00 |GRAD(Rho)| 0.3564228E-14 GRAD(Rho)x -0.8021880E-15 GRAD(Rho)y -0.3472782E-14 GRAD(Rho)z 0.8372401E-19 Laplacian 0.5279186E+00 (-1/4)Del**2(Rho)) -0.1319796E+00 Diamond 0.1515681E+01 Metallicity 0.7694368E+01 Ellipticity 0.2598893E-02 Gb(Abramov) 0.2572364E+00 Vb(Abramov) -0.3824932E+00 Hb(Abramov) -0.1252568E+00 Ex_ueg -0.7669254E-01 Ec_ueg -0.1058363E-01 Delta_ex -0.6077294E-01 Delta_ec 0.1488620E-01 Delta_et -0.2095592E+00 Pxc 0.7246333E+01 Qxc -0.4082503E+01 3,-1 106 3 -1 0.124683 0.910939 3.293664 Rho 0.1462258E+00 |GRAD(Rho)| 0.1486341E-15 GRAD(Rho)x -0.6185246E-17 GRAD(Rho)y 0.1805197E-16 GRAD(Rho)z -0.1474041E-15 Laplacian 0.6088849E+00 (-1/4)Del**2(Rho)) -0.1522212E+00 Diamond 0.1196478E+01 Metallicity 0.4593229E+01 Ellipticity 0.1561356E-01 Gb(Abramov) 0.2180120E+00 Vb(Abramov) -0.2838027E+00 Hb(Abramov) -0.6579075E-01 Ex_ueg -0.5689627E-01 Ec_ueg -0.8202352E-02 Delta_ex -0.6497847E-01 Delta_ec 0.1554229E-01 Delta_et -0.2061456E+00 Pxc 0.6936581E+01 Qxc -0.4180752E+01 3,-1 107 3 -1 0.341801 -0.355726 -2.426577 Rho 0.3790671E-01 |GRAD(Rho)| 0.7793993E-16 GRAD(Rho)x 0.7239591E-17 GRAD(Rho)y -0.1209267E-16 GRAD(Rho)z 0.7665500E-16 Laplacian 0.1408612E+00 (-1/4)Del**2(Rho)) -0.3521530E-01 Diamond 0.4744960E-01 Metallicity 0.2092580E+01 Ellipticity 0.2846294E-01 Gb(Abramov) 0.3575867E-01 Vb(Abramov) -0.3630204E-01 Hb(Abramov) -0.5433699E-03 Ex_ueg -0.9404591E-02 Ec_ueg -0.1758209E-02 Delta_ex -0.1072444E-01 Delta_ec 0.4031968E-02 Delta_et -0.3947857E-01 Pxc 0.5348960E+01 Qxc -0.2659853E+01 3,-1 108 3 -1 0.341801 -0.355726 2.426577 Rho 0.3790671E-01 |GRAD(Rho)| 0.2343693E-16 GRAD(Rho)x 0.1583158E-16 GRAD(Rho)y 0.2103236E-17 GRAD(Rho)z 0.1715305E-16 Laplacian 0.1408612E+00 (-1/4)Del**2(Rho)) -0.3521530E-01 Diamond 0.4744960E-01 Metallicity 0.2092580E+01 Ellipticity 0.2846294E-01 Gb(Abramov) 0.3575867E-01 Vb(Abramov) -0.3630204E-01 Hb(Abramov) -0.5433699E-03 Ex_ueg -0.9404591E-02 Ec_ueg -0.1758209E-02 Delta_ex -0.1072444E-01 Delta_ec 0.4031968E-02 Delta_et -0.3947857E-01 Pxc 0.5348960E+01 Qxc -0.2659853E+01 3,-1 109 3 +1 -0.400348 2.652927 0.000000 Rho 0.2531127E-01 |GRAD(Rho)| 0.1680013E-16 GRAD(Rho)x -0.1263455E-16 GRAD(Rho)y 0.5325336E-17 GRAD(Rho)z 0.9708411E-17 Laplacian 0.1001615E+00 (-1/4)Del**2(Rho)) -0.2504037E-01 Diamond 0.1437258E-01 Metallicity 0.1501189E+01 Ellipticity -0.6340406E+01 Gb(Abramov) 0.2295864E-01 Vb(Abramov) -0.2087691E-01 Hb(Abramov) 0.2081734E-02 Ex_ueg -0.5488709E-02 Ec_ueg -0.1104399E-02 Delta_ex -0.6362035E-02 Delta_ec 0.1899456E-02 Delta_et -0.1677305E-01 Pxc 0.4969862E+01 Qxc -0.3349398E+01 3,+1 110 3 +1 1.442040 -1.403509 -2.880291 Rho 0.1225276E-01 |GRAD(Rho)| 0.3442166E-14 GRAD(Rho)x -0.9269622E-15 GRAD(Rho)y 0.9365819E-15 GRAD(Rho)z 0.3179947E-14 Laplacian 0.5696561E-01 (-1/4)Del**2(Rho)) -0.1424140E-01 Diamond 0.2000311E-02 Metallicity 0.7877536E+00 Ellipticity -0.1195352E+01 Gb(Abramov) 0.1136405E-01 Vb(Abramov) -0.8486706E-02 Hb(Abramov) 0.2877348E-02 Ex_ueg -0.2086237E-02 Ec_ueg -0.4712499E-03 Delta_ex -0.2717610E-02 Delta_ec 0.5645282E-03 Delta_et -0.4387519E-02 Pxc 0.4427030E+01 Qxc -0.4813949E+01 3,+1 111 3 +3 1.299936 -1.279978 2.615783 Rho 0.1184853E-01 |GRAD(Rho)| 0.1195431E-16 GRAD(Rho)x 0.8308571E-17 GRAD(Rho)y 0.3735768E-18 GRAD(Rho)z -0.8586829E-17 Laplacian 0.5347691E-01 (-1/4)Del**2(Rho)) -0.1336923E-01 Diamond 0.1126337E-02 Metallicity 0.7935135E+00 Ellipticity -0.5794764E+00 Gb(Abramov) 0.1068093E-01 Vb(Abramov) -0.7992631E-02 Hb(Abramov) 0.2688299E-02 Ex_ueg -0.1994976E-02 Ec_ueg -0.4525812E-03 Delta_ex -0.2331953E-02 Delta_ec 0.1801373E-03 Delta_et -0.1744179E-02 Pxc 0.4407996E+01 Qxc -0.1294542E+02 3,+3 112 3 +3 1.695826 -1.644607 -0.000000 Rho 0.4009593E-02 |GRAD(Rho)| 0.2769017E-15 GRAD(Rho)x -0.1158521E-15 GRAD(Rho)y 0.1702041E-15 GRAD(Rho)z -0.1851578E-15 Laplacian 0.1672327E-01 (-1/4)Del**2(Rho)) -0.4180819E-02 Diamond 0.1333696E-03 Metallicity 0.4169900E+00 Ellipticity -0.1670166E+00 Gb(Abramov) 0.3077772E-02 Vb(Abramov) -0.1974726E-02 Hb(Abramov) 0.1103046E-02 Ex_ueg -0.4704557E-03 Ec_ueg -0.1045437E-03 Delta_ex -0.6022654E-03 Delta_ec 0.1782624E-03 Delta_et -0.1049312E-02 Pxc 0.4500086E+01 Qxc -0.3378532E+01 3,+3 113 3 +3 1.299936 -1.279978 -2.615783 Rho 0.1184853E-01 |GRAD(Rho)| 0.1042920E-16 GRAD(Rho)x -0.7832755E-17 GRAD(Rho)y 0.6885693E-17 GRAD(Rho)z -0.5869705E-19 Laplacian 0.5347691E-01 (-1/4)Del**2(Rho)) -0.1336923E-01 Diamond 0.1126337E-02 Metallicity 0.7935135E+00 Ellipticity -0.5794764E+00 Gb(Abramov) 0.1068093E-01 Vb(Abramov) -0.7992631E-02 Hb(Abramov) 0.2688299E-02 Ex_ueg -0.1994976E-02 Ec_ueg -0.4525812E-03 Delta_ex -0.2331953E-02 Delta_ec 0.1801373E-03 Delta_et -0.1744179E-02 Pxc 0.4407996E+01 Qxc -0.1294542E+02 3,+3 114 3 +1 1.442040 -1.403509 2.880291 Rho 0.1225276E-01 |GRAD(Rho)| 0.3439594E-14 GRAD(Rho)x -0.9433801E-15 GRAD(Rho)y 0.9345955E-15 GRAD(Rho)z -0.3172913E-14 Laplacian 0.5696561E-01 (-1/4)Del**2(Rho)) -0.1424140E-01 Diamond 0.2000311E-02 Metallicity 0.7877536E+00 Ellipticity -0.1195352E+01 Gb(Abramov) 0.1136405E-01 Vb(Abramov) -0.8486706E-02 Hb(Abramov) 0.2877348E-02 Ex_ueg -0.2086237E-02 Ec_ueg -0.4712499E-03 Delta_ex -0.2717610E-02 Delta_ec 0.5645282E-03 Delta_et -0.4387519E-02 Pxc 0.4427030E+01 Qxc -0.4813949E+01 3,+1 115 3 -1 0.118702 -0.309088 -0.513940 Rho 0.1804746E+00 |GRAD(Rho)| 0.2275946E-12 GRAD(Rho)x -0.1137125E-12 GRAD(Rho)y 0.8201633E-13 GRAD(Rho)z 0.1792821E-12 Laplacian 0.5038831E+00 (-1/4)Del**2(Rho)) -0.1259708E+00 Diamond 0.1423314E+01 Metallicity 0.7882132E+01 Ellipticity 0.7558053E-02 Gb(Abramov) 0.2494669E+00 Vb(Abramov) -0.3729630E+00 Hb(Abramov) -0.1234961E+00 Ex_ueg -0.7532514E-01 Ec_ueg -0.1042211E-01 Delta_ex -0.5781430E-01 Delta_ec 0.1425405E-01 Delta_et -0.2002611E+00 Pxc 0.7227440E+01 Qxc -0.4055992E+01 3,-1 116 3 -1 0.118702 -0.309088 0.513940 Rho 0.1804746E+00 |GRAD(Rho)| 0.1455852E-11 GRAD(Rho)x -0.7023096E-12 GRAD(Rho)y 0.5495579E-12 GRAD(Rho)z -0.1150762E-11 Laplacian 0.5038831E+00 (-1/4)Del**2(Rho)) -0.1259708E+00 Diamond 0.1423314E+01 Metallicity 0.7882132E+01 Ellipticity 0.7558053E-02 Gb(Abramov) 0.2494669E+00 Vb(Abramov) -0.3729630E+00 Hb(Abramov) -0.1234961E+00 Ex_ueg -0.7532514E-01 Ec_ueg -0.1042211E-01 Delta_ex -0.5781430E-01 Delta_ec 0.1425405E-01 Delta_et -0.2002611E+00 Pxc 0.7227440E+01 Qxc -0.4055992E+01 3,-1 117 3 -1 1.156500 -0.056631 -3.539697 Rho 0.1431863E+00 |GRAD(Rho)| 0.1501012E-15 GRAD(Rho)x 0.1463944E-15 GRAD(Rho)y -0.7586662E-17 GRAD(Rho)z 0.3227196E-16 Laplacian 0.5793551E+00 (-1/4)Del**2(Rho)) -0.1448388E+00 Diamond 0.1108834E+01 Metallicity 0.4661267E+01 Ellipticity 0.3875261E-01 Gb(Abramov) 0.2090812E+00 Vb(Abramov) -0.2733237E+00 Hb(Abramov) -0.6424244E-01 Ex_ueg -0.5532485E-01 Ec_ueg -0.8008774E-02 Delta_ex -0.6149695E-01 Delta_ec 0.1484141E-01 Delta_et -0.1961990E+00 Pxc 0.6908030E+01 Qxc -0.4143607E+01 3,-1 118 3 +1 1.353180 -0.381236 -2.310947 Rho 0.2240818E-01 |GRAD(Rho)| 0.5268004E-16 GRAD(Rho)x -0.8999109E-17 GRAD(Rho)y 0.2388929E-17 GRAD(Rho)z -0.5185071E-16 Laplacian 0.8465960E-01 (-1/4)Del**2(Rho)) -0.2116490E-01 Diamond 0.9675072E-02 Metallicity 0.1449710E+01 Ellipticity -0.3845776E+01 Gb(Abramov) 0.1922376E-01 Vb(Abramov) -0.1728262E-01 Hb(Abramov) 0.1941137E-02 Ex_ueg -0.4665811E-02 Ec_ueg -0.9591267E-03 Delta_ex -0.5133137E-02 Delta_ec 0.1470393E-02 Delta_et -0.1262344E-01 Pxc 0.4864645E+01 Qxc -0.3490996E+01 3,+1 119 3 -1 -0.791836 -0.175693 -0.000000 Rho 0.2324474E+00 |GRAD(Rho)| 0.1813811E-11 GRAD(Rho)x 0.1680714E-11 GRAD(Rho)y 0.6582707E-12 GRAD(Rho)z 0.1782936E-12 Laplacian 0.1103394E+01 (-1/4)Del**2(Rho)) -0.2758485E+00 Diamond 0.3871648E+01 Metallicity 0.5488123E+01 Ellipticity 0.4054395E-02 Gb(Abramov) 0.4362141E+00 Vb(Abramov) -0.5965797E+00 Hb(Abramov) -0.1603656E+00 Ex_ueg -0.1055564E+00 Ec_ueg -0.1391859E-01 Delta_ex -0.1328533E+00 Delta_ec 0.2576145E-01 Delta_et -0.3613053E+00 Pxc 0.7583847E+01 Qxc -0.5157058E+01 3,-1 120 3 +1 1.353180 -0.381236 2.310947 Rho 0.2240818E-01 |GRAD(Rho)| 0.9084343E-16 GRAD(Rho)x 0.1964115E-16 GRAD(Rho)y 0.7669056E-17 GRAD(Rho)z 0.8836255E-16 Laplacian 0.8465960E-01 (-1/4)Del**2(Rho)) -0.2116490E-01 Diamond 0.9675072E-02 Metallicity 0.1449710E+01 Ellipticity -0.3845776E+01 Gb(Abramov) 0.1922376E-01 Vb(Abramov) -0.1728262E-01 Hb(Abramov) 0.1941137E-02 Ex_ueg -0.4665811E-02 Ec_ueg -0.9591267E-03 Delta_ex -0.5133137E-02 Delta_ec 0.1470393E-02 Delta_et -0.1262344E-01 Pxc 0.4864645E+01 Qxc -0.3490996E+01 3,+1 121 3 -1 1.156500 -0.056631 3.539697 Rho 0.1431863E+00 |GRAD(Rho)| 0.2463995E-15 GRAD(Rho)x -0.2463036E-15 GRAD(Rho)y 0.1431909E-17 GRAD(Rho)z 0.6722053E-17 Laplacian 0.5793551E+00 (-1/4)Del**2(Rho)) -0.1448388E+00 Diamond 0.1108834E+01 Metallicity 0.4661267E+01 Ellipticity 0.3875261E-01 Gb(Abramov) 0.2090812E+00 Vb(Abramov) -0.2733237E+00 Hb(Abramov) -0.6424244E-01 Ex_ueg -0.5532485E-01 Ec_ueg -0.8008774E-02 Delta_ex -0.6149695E-01 Delta_ec 0.1484141E-01 Delta_et -0.1961990E+00 Pxc 0.6908030E+01 Qxc -0.4143607E+01 3,-1 122 3 +1 -1.161078 -0.138529 1.640356 Rho 0.6562458E-02 |GRAD(Rho)| 0.1623648E-16 GRAD(Rho)x 0.4803683E-17 GRAD(Rho)y -0.1144441E-17 GRAD(Rho)z 0.1546732E-16 Laplacian 0.2634676E-01 (-1/4)Del**2(Rho)) -0.6586691E-02 Diamond 0.6671495E-03 Metallicity 0.6016309E+00 Ellipticity -0.1747155E+01 Gb(Abramov) 0.5051587E-02 Vb(Abramov) -0.3516483E-02 Hb(Abramov) 0.1535104E-02 Ex_ueg -0.9074174E-03 Ec_ueg -0.2147592E-03 Delta_ex -0.1240666E-02 Delta_ec 0.5773320E-03 Delta_et -0.3499343E-02 Pxc 0.4225278E+01 Qxc -0.2148965E+01 3,+1 123 3 -1 3.173549 3.143467 -0.000000 Rho 0.2328526E+00 |GRAD(Rho)| 0.1166198E-13 GRAD(Rho)x 0.1149319E-13 GRAD(Rho)y -0.1976934E-14 GRAD(Rho)z 0.5564093E-18 Laplacian 0.8511514E+00 (-1/4)Del**2(Rho)) -0.2127879E+00 Diamond 0.2905050E+01 Metallicity 0.7135231E+01 Ellipticity 0.7513196E-03 Gb(Abramov) 0.3949070E+00 Vb(Abramov) -0.5770261E+00 Hb(Abramov) -0.1821191E+00 Ex_ueg -0.1058018E+00 Ec_ueg -0.1394643E-01 Delta_ex -0.1020419E+00 Delta_ec 0.1899382E-01 Delta_et -0.2628929E+00 Pxc 0.7586300E+01 Qxc -0.5372372E+01 3,-1 124 3 -1 0.145838 -1.061165 -3.575556 Rho 0.1535592E+00 |GRAD(Rho)| 0.2219400E-15 GRAD(Rho)x 0.7005810E-17 GRAD(Rho)y 0.1957527E-15 GRAD(Rho)z 0.1043511E-15 Laplacian 0.6146862E+00 (-1/4)Del**2(Rho)) -0.1536716E+00 Diamond 0.1282995E+01 Metallicity 0.4936503E+01 Ellipticity 0.5600793E-01 Gb(Abramov) 0.2288810E+00 Vb(Abramov) -0.3040905E+00 Hb(Abramov) -0.7520950E-01 Ex_ueg -0.6073227E-01 Ec_ueg -0.8671742E-02 Delta_ex -0.6641062E-01 Delta_ec 0.1553526E-01 Delta_et -0.2075428E+00 Pxc 0.7003468E+01 Qxc -0.4274832E+01 3,-1 125 3 +1 0.551630 -1.718469 0.000000 Rho 0.9562580E-02 |GRAD(Rho)| 0.5371048E-17 GRAD(Rho)x 0.2506988E-17 GRAD(Rho)y 0.4545883E-17 GRAD(Rho)z 0.1377724E-17 Laplacian 0.4102727E-01 (-1/4)Del**2(Rho)) -0.1025682E-01 Diamond 0.1277850E-02 Metallicity 0.7236008E+00 Ellipticity -0.1389862E+01 Gb(Abramov) 0.8074852E-02 Vb(Abramov) -0.5892886E-02 Hb(Abramov) 0.2181966E-02 Ex_ueg -0.1499058E-02 Ec_ueg -0.3482518E-03 Delta_ex -0.1929059E-02 Delta_ec 0.5835773E-03 Delta_et -0.4093729E-02 Pxc 0.4304524E+01 Qxc -0.3305576E+01 3,+1 126 3 -1 0.145838 -1.061165 3.575556 Rho 0.1535592E+00 |GRAD(Rho)| 0.1808156E-14 GRAD(Rho)x 0.1204231E-15 GRAD(Rho)y 0.1745186E-14 GRAD(Rho)z 0.4574418E-15 Laplacian 0.6146862E+00 (-1/4)Del**2(Rho)) -0.1536716E+00 Diamond 0.1282995E+01 Metallicity 0.4936503E+01 Ellipticity 0.5600793E-01 Gb(Abramov) 0.2288810E+00 Vb(Abramov) -0.3040905E+00 Hb(Abramov) -0.7520950E-01 Ex_ueg -0.6073227E-01 Ec_ueg -0.8671742E-02 Delta_ex -0.6641062E-01 Delta_ec 0.1553526E-01 Delta_et -0.2075428E+00 Pxc 0.7003468E+01 Qxc -0.4274832E+01 3,-1 127 3 -1 -1.636489 -0.030218 1.562793 Rho 0.7139475E-02 |GRAD(Rho)| 0.7380930E-17 GRAD(Rho)x -0.2602747E-17 GRAD(Rho)y 0.5659239E-18 GRAD(Rho)z 0.6883572E-17 Laplacian 0.2748794E-01 (-1/4)Del**2(Rho)) -0.6871985E-02 Diamond 0.1191862E-02 Metallicity 0.6636129E+00 Ellipticity 0.4103870E+00 Gb(Abramov) 0.5341379E-02 Vb(Abramov) -0.3810774E-02 Hb(Abramov) 0.1530605E-02 Ex_ueg -0.1015329E-02 Ec_ueg -0.2401140E-03 Delta_ex -0.1556998E-02 Delta_ec 0.1026962E-02 Delta_et -0.6142957E-02 Pxc 0.4228529E+01 Qxc -0.1516120E+01 3,-1 128 3 -1 3.909025 -0.637790 -2.213568 Rho 0.2345659E+00 |GRAD(Rho)| 0.1083506E-13 GRAD(Rho)x 0.4012199E-14 GRAD(Rho)y -0.9290162E-14 GRAD(Rho)z -0.3872174E-14 Laplacian 0.8525039E+00 (-1/4)Del**2(Rho)) -0.2131260E+00 Diamond 0.2938258E+01 Metallicity 0.7211489E+01 Ellipticity 0.7556188E-02 Gb(Abramov) 0.3982432E+00 Vb(Abramov) -0.5833605E+00 Hb(Abramov) -0.1851173E+00 Ex_ueg -0.1068411E+00 Ec_ueg -0.1406428E-01 Delta_ex -0.1024147E+00 Delta_ec 0.1901076E-01 Delta_et -0.2633256E+00 Pxc 0.7596626E+01 Qxc -0.5387194E+01 3,-1 129 3 -1 3.909025 -0.637790 2.213568 Rho 0.2345659E+00 |GRAD(Rho)| 0.1087182E-13 GRAD(Rho)x 0.4012958E-14 GRAD(Rho)y -0.9296939E-14 GRAD(Rho)z 0.3957230E-14 Laplacian 0.8525039E+00 (-1/4)Del**2(Rho)) -0.2131260E+00 Diamond 0.2938258E+01 Metallicity 0.7211489E+01 Ellipticity 0.7556188E-02 Gb(Abramov) 0.3982432E+00 Vb(Abramov) -0.5833605E+00 Hb(Abramov) -0.1851173E+00 Ex_ueg -0.1068411E+00 Ec_ueg -0.1406428E-01 Delta_ex -0.1024147E+00 Delta_ec 0.1901076E-01 Delta_et -0.2633256E+00 Pxc 0.7596626E+01 Qxc -0.5387194E+01 3,-1 130 3 -1 0.075280 0.070691 -4.594471 Rho 0.2365750E+00 |GRAD(Rho)| 0.3937360E-15 GRAD(Rho)x -0.6328353E-16 GRAD(Rho)y 0.8670907E-16 GRAD(Rho)z -0.3788202E-15 Laplacian 0.8622052E+00 (-1/4)Del**2(Rho)) -0.2155513E+00 Diamond 0.2999316E+01 Metallicity 0.7232424E+01 Ellipticity 0.2806308E-02 Gb(Abramov) 0.4035272E+00 Vb(Abramov) -0.5915032E+00 Hb(Abramov) -0.1879759E+00 Ex_ueg -0.1080629E+00 Ec_ueg -0.1420267E-01 Delta_ex -0.1037940E+00 Delta_ec 0.1914962E-01 Delta_et -0.2652127E+00 Pxc 0.7608634E+01 Qxc -0.5420161E+01 3,-1 131 3 -1 0.075280 0.070691 4.594471 Rho 0.2365750E+00 |GRAD(Rho)| 0.4704773E-15 GRAD(Rho)x -0.5009692E-16 GRAD(Rho)y 0.8375462E-16 GRAD(Rho)z 0.4602438E-15 Laplacian 0.8622052E+00 (-1/4)Del**2(Rho)) -0.2155513E+00 Diamond 0.2999316E+01 Metallicity 0.7232424E+01 Ellipticity 0.2806308E-02 Gb(Abramov) 0.4035272E+00 Vb(Abramov) -0.5915032E+00 Hb(Abramov) -0.1879759E+00 Ex_ueg -0.1080629E+00 Ec_ueg -0.1420267E-01 Delta_ex -0.1037940E+00 Delta_ec 0.1914962E-01 Delta_et -0.2652127E+00 Pxc 0.7608634E+01 Qxc -0.5420161E+01 3,-1 132 3 -1 1.768583 -0.635156 1.542812 Rho 0.3526831E-01 |GRAD(Rho)| 0.2755245E-15 GRAD(Rho)x 0.2153789E-15 GRAD(Rho)y -0.1386869E-15 GRAD(Rho)z 0.1014477E-15 Laplacian 0.1312226E+00 (-1/4)Del**2(Rho)) -0.3280564E-01 Diamond 0.3975809E-01 Metallicity 0.1991800E+01 Ellipticity 0.7840480E-01 Gb(Abramov) 0.3276081E-01 Vb(Abramov) -0.3271597E-01 Hb(Abramov) 0.4483457E-04 Ex_ueg -0.8542099E-02 Ec_ueg -0.1618419E-02 Delta_ex -0.9791872E-02 Delta_ec 0.3719520E-02 Delta_et -0.3571548E-01 Pxc 0.5278051E+01 Qxc -0.2632563E+01 3,-1 133 3 -1 2.502089 -0.317479 2.704507 Rho 0.1371394E+00 |GRAD(Rho)| 0.7327841E-13 GRAD(Rho)x -0.2959181E-14 GRAD(Rho)y 0.6842723E-13 GRAD(Rho)z 0.2605155E-13 Laplacian 0.5451534E+00 (-1/4)Del**2(Rho)) -0.1362883E+00 Diamond 0.9994394E+00 Metallicity 0.4609972E+01 Ellipticity 0.2404572E-01 Gb(Abramov) 0.1955731E+00 Vb(Abramov) -0.2548579E+00 Hb(Abramov) -0.5928479E-01 Ex_ueg -0.5223177E-01 Ec_ueg -0.7625405E-02 Delta_ex -0.5735974E-01 Delta_ec 0.1428874E-01 Delta_et -0.1880297E+00 Pxc 0.6849705E+01 Qxc -0.4014330E+01 3,-1 134 3 -1 2.502089 -0.317479 -2.704507 Rho 0.1371394E+00 |GRAD(Rho)| 0.7338376E-13 GRAD(Rho)x -0.3026455E-14 GRAD(Rho)y 0.6852173E-13 GRAD(Rho)z -0.2609195E-13 Laplacian 0.5451534E+00 (-1/4)Del**2(Rho)) -0.1362883E+00 Diamond 0.9994394E+00 Metallicity 0.4609972E+01 Ellipticity 0.2404572E-01 Gb(Abramov) 0.1955731E+00 Vb(Abramov) -0.2548579E+00 Hb(Abramov) -0.5928479E-01 Ex_ueg -0.5223177E-01 Ec_ueg -0.7625405E-02 Delta_ex -0.5735974E-01 Delta_ec 0.1428874E-01 Delta_et -0.1880297E+00 Pxc 0.6849705E+01 Qxc -0.4014330E+01 3,-1 135 3 -1 -0.767963 3.805966 2.302952 Rho 0.2311015E+00 |GRAD(Rho)| 0.3431646E-12 GRAD(Rho)x 0.5583052E-13 GRAD(Rho)y -0.2695345E-12 GRAD(Rho)z -0.2049294E-12 Laplacian 0.8493416E+00 (-1/4)Del**2(Rho)) -0.2123354E+00 Diamond 0.2872626E+01 Metallicity 0.7061040E+01 Ellipticity 0.1384980E-01 Gb(Abramov) 0.3914417E+00 Vb(Abramov) -0.5705481E+00 Hb(Abramov) -0.1791063E+00 Ex_ueg -0.1047423E+00 Ec_ueg -0.1382615E-01 Delta_ex -0.1016249E+00 Delta_ec 0.1899484E-01 Delta_et -0.2628190E+00 Pxc 0.7575663E+01 Qxc -0.5350135E+01 3,-1 136 3 -1 -0.767963 3.805966 -2.302952 Rho 0.2311015E+00 |GRAD(Rho)| 0.5581288E-14 GRAD(Rho)x -0.4949722E-14 GRAD(Rho)y 0.6783853E-15 GRAD(Rho)z -0.2488136E-14 Laplacian 0.8493416E+00 (-1/4)Del**2(Rho)) -0.2123354E+00 Diamond 0.2872626E+01 Metallicity 0.7061040E+01 Ellipticity 0.1384980E-01 Gb(Abramov) 0.3914417E+00 Vb(Abramov) -0.5705481E+00 Hb(Abramov) -0.1791063E+00 Ex_ueg -0.1047423E+00 Ec_ueg -0.1382615E-01 Delta_ex -0.1016249E+00 Delta_ec 0.1899484E-01 Delta_et -0.2628190E+00 Pxc 0.7575663E+01 Qxc -0.5350135E+01 3,-1 137 3 -1 -0.780836 3.481117 -0.807911 Rho 0.1386765E+00 |GRAD(Rho)| 0.4007716E-13 GRAD(Rho)x -0.3814700E-13 GRAD(Rho)y 0.5941631E-15 GRAD(Rho)z 0.1227325E-13 Laplacian 0.5463198E+00 (-1/4)Del**2(Rho)) -0.1365799E+00 Diamond 0.1016662E+01 Metallicity 0.4686383E+01 Ellipticity 0.3787711E-01 Gb(Abramov) 0.1977309E+00 Vb(Abramov) -0.2588819E+00 Hb(Abramov) -0.6115100E-01 Ex_ueg -0.5301380E-01 Ec_ueg -0.7722636E-02 Delta_ex -0.5765556E-01 Delta_ec 0.1431210E-01 Delta_et -0.1887271E+00 Pxc 0.6864729E+01 Qxc -0.4028449E+01 3,-1 138 3 -1 -0.780836 3.481117 0.807911 Rho 0.1386765E+00 |GRAD(Rho)| 0.2530036E-15 GRAD(Rho)x -0.3162821E-16 GRAD(Rho)y 0.1683021E-15 GRAD(Rho)z -0.1862388E-15 Laplacian 0.5463198E+00 (-1/4)Del**2(Rho)) -0.1365799E+00 Diamond 0.1016662E+01 Metallicity 0.4686383E+01 Ellipticity 0.3787711E-01 Gb(Abramov) 0.1977309E+00 Vb(Abramov) -0.2588819E+00 Hb(Abramov) -0.6115100E-01 Ex_ueg -0.5301380E-01 Ec_ueg -0.7722636E-02 Delta_ex -0.5765556E-01 Delta_ec 0.1431210E-01 Delta_et -0.1887271E+00 Pxc 0.6864729E+01 Qxc -0.4028449E+01 3,-1 139 3 -1 0.267794 -2.431167 -2.733926 Rho 0.1236448E+00 |GRAD(Rho)| 0.1626902E-09 GRAD(Rho)x -0.1783041E-10 GRAD(Rho)y 0.8582194E-10 GRAD(Rho)z -0.1370575E-09 Laplacian 0.4808689E+00 (-1/4)Del**2(Rho)) -0.1202172E+00 Diamond 0.7844628E+00 Metallicity 0.4397574E+01 Ellipticity 0.2264763E-01 Gb(Abramov) 0.1682555E+00 Vb(Abramov) -0.2162938E+00 Hb(Abramov) -0.4803828E-01 Ex_ueg -0.4549389E-01 Ec_ueg -0.6778425E-02 Delta_ex -0.4942856E-01 Delta_ec 0.1305746E-01 Delta_et -0.1691667E+00 Pxc 0.6711572E+01 Qxc -0.3785464E+01 3,-1 140 3 -1 0.267794 -2.431167 2.733926 Rho 0.1236448E+00 |GRAD(Rho)| 0.1626400E-09 GRAD(Rho)x -0.1782526E-10 GRAD(Rho)y 0.8574848E-10 GRAD(Rho)z 0.1370446E-09 Laplacian 0.4808689E+00 (-1/4)Del**2(Rho)) -0.1202172E+00 Diamond 0.7844628E+00 Metallicity 0.4397574E+01 Ellipticity 0.2264763E-01 Gb(Abramov) 0.1682555E+00 Vb(Abramov) -0.2162938E+00 Hb(Abramov) -0.4803828E-01 Ex_ueg -0.4549389E-01 Ec_ueg -0.6778425E-02 Delta_ex -0.4942856E-01 Delta_ec 0.1305746E-01 Delta_et -0.1691667E+00 Pxc 0.6711572E+01 Qxc -0.3785464E+01 3,-1 141 3 -1 1.768583 -0.635156 -1.542812 Rho 0.3526831E-01 |GRAD(Rho)| 0.1477895E-16 GRAD(Rho)x 0.1299814E-16 GRAD(Rho)y 0.4652646E-17 GRAD(Rho)z -0.5274315E-17 Laplacian 0.1312226E+00 (-1/4)Del**2(Rho)) -0.3280564E-01 Diamond 0.3975809E-01 Metallicity 0.1991800E+01 Ellipticity 0.7840480E-01 Gb(Abramov) 0.3276081E-01 Vb(Abramov) -0.3271597E-01 Hb(Abramov) 0.4483457E-04 Ex_ueg -0.8542099E-02 Ec_ueg -0.1618419E-02 Delta_ex -0.9791872E-02 Delta_ec 0.3719520E-02 Delta_et -0.3571548E-01 Pxc 0.5278051E+01 Qxc -0.2632563E+01 3,-1 142 3 -1 2.937193 0.365780 -1.548209 Rho 0.1418645E+00 |GRAD(Rho)| 0.3034351E-15 GRAD(Rho)x -0.1720155E-16 GRAD(Rho)y -0.2978845E-15 GRAD(Rho)z -0.5515201E-16 Laplacian 0.5981911E+00 (-1/4)Del**2(Rho)) -0.1495478E+00 Diamond 0.1131462E+01 Metallicity 0.4445249E+01 Ellipticity 0.8516001E-02 Gb(Abramov) 0.2104947E+00 Vb(Abramov) -0.2714416E+00 Hb(Abramov) -0.6094693E-01 Ex_ueg -0.5464495E-01 Ec_ueg -0.7924776E-02 Delta_ex -0.6334475E-01 Delta_ec 0.1534464E-01 Delta_et -0.2025445E+00 Pxc 0.6895457E+01 Qxc -0.4128136E+01 3,-1 143 3 -1 -0.856685 -0.034993 -3.379746 Rho 0.1473966E+00 |GRAD(Rho)| 0.4182332E-15 GRAD(Rho)x 0.4140297E-15 GRAD(Rho)y 0.1695760E-17 GRAD(Rho)z 0.5912290E-16 Laplacian 0.5591564E+00 (-1/4)Del**2(Rho)) -0.1397891E+00 Diamond 0.1127123E+01 Metallicity 0.5068651E+01 Ellipticity 0.1111871E+00 Gb(Abramov) 0.2112831E+00 Vb(Abramov) -0.2827771E+00 Hb(Abramov) -0.7149399E-01 Ex_ueg -0.5750449E-01 Ec_ueg -0.8277069E-02 Delta_ex -0.5996973E-01 Delta_ec 0.1456868E-01 Delta_et -0.1941803E+00 Pxc 0.6947446E+01 Qxc -0.4116347E+01 3,-1 144 3 -1 -0.856685 -0.034993 3.379746 Rho 0.1473966E+00 |GRAD(Rho)| 0.6283302E-16 GRAD(Rho)x 0.2520770E-16 GRAD(Rho)y -0.1371283E-16 GRAD(Rho)z 0.5589740E-16 Laplacian 0.5591564E+00 (-1/4)Del**2(Rho)) -0.1397891E+00 Diamond 0.1127123E+01 Metallicity 0.5068651E+01 Ellipticity 0.1111871E+00 Gb(Abramov) 0.2112831E+00 Vb(Abramov) -0.2827771E+00 Hb(Abramov) -0.7149399E-01 Ex_ueg -0.5750449E-01 Ec_ueg -0.8277069E-02 Delta_ex -0.5996973E-01 Delta_ec 0.1456868E-01 Delta_et -0.1941803E+00 Pxc 0.6947446E+01 Qxc -0.4116347E+01 3,-1 145 3 -1 0.592036 -3.851913 -2.217892 Rho 0.2284507E+00 |GRAD(Rho)| 0.6640578E-15 GRAD(Rho)x -0.9985502E-16 GRAD(Rho)y 0.6531234E-15 GRAD(Rho)z -0.6657001E-16 Laplacian 0.8448337E+00 (-1/4)Del**2(Rho)) -0.2112084E+00 Diamond 0.2816772E+01 Metallicity 0.6963531E+01 Ellipticity 0.2043318E-01 Gb(Abramov) 0.3859317E+00 Vb(Abramov) -0.5606550E+00 Hb(Abramov) -0.1747233E+00 Ex_ueg -0.1031435E+00 Ec_ueg -0.1364440E-01 Delta_ex -0.1007761E+00 Delta_ec 0.1894504E-01 Delta_et -0.2619396E+00 Pxc 0.7559400E+01 Qxc -0.5319392E+01 3,-1 146 3 -1 0.592036 -3.851913 2.217892 Rho 0.2284507E+00 |GRAD(Rho)| 0.7289100E-15 GRAD(Rho)x 0.8944668E-17 GRAD(Rho)y -0.7237050E-15 GRAD(Rho)z 0.8649223E-16 Laplacian 0.8448337E+00 (-1/4)Del**2(Rho)) -0.2112084E+00 Diamond 0.2816772E+01 Metallicity 0.6963531E+01 Ellipticity 0.2043318E-01 Gb(Abramov) 0.3859317E+00 Vb(Abramov) -0.5606550E+00 Hb(Abramov) -0.1747233E+00 Ex_ueg -0.1031435E+00 Ec_ueg -0.1364440E-01 Delta_ex -0.1007761E+00 Delta_ec 0.1894504E-01 Delta_et -0.2619396E+00 Pxc 0.7559400E+01 Qxc -0.5319392E+01 3,-1 147 3 -1 2.937193 0.365780 1.548209 Rho 0.1418645E+00 |GRAD(Rho)| 0.2812872E-16 GRAD(Rho)x -0.1421491E-16 GRAD(Rho)y 0.1517883E-17 GRAD(Rho)z -0.2422514E-16 Laplacian 0.5981911E+00 (-1/4)Del**2(Rho)) -0.1495478E+00 Diamond 0.1131462E+01 Metallicity 0.4445249E+01 Ellipticity 0.8516001E-02 Gb(Abramov) 0.2104947E+00 Vb(Abramov) -0.2714416E+00 Hb(Abramov) -0.6094693E-01 Ex_ueg -0.5464495E-01 Ec_ueg -0.7924776E-02 Delta_ex -0.6334475E-01 Delta_ec 0.1534464E-01 Delta_et -0.2025445E+00 Pxc 0.6895457E+01 Qxc -0.4128136E+01 3,-1 148 3 -1 -1.935129 0.520248 2.674431 Rho 0.3049322E+00 |GRAD(Rho)| 0.2358915E-15 GRAD(Rho)x -0.1889218E-15 GRAD(Rho)y -0.1220769E-15 GRAD(Rho)z -0.7106733E-16 Laplacian -0.1501924E+01 (-1/4)Del**2(Rho)) 0.3754809E+00 Diamond 0.5108285E+01 Metallicity -0.6338271E+01 Ellipticity 0.4325319E-02 Gb(Abramov) 0.1463294E+00 Vb(Abramov) -0.6681397E+00 Hb(Abramov) -0.5218103E+00 Ex_ueg -0.1515850E+00 Ec_ueg -0.1904329E-01 Delta_ex 0.1461565E+00 Delta_ec 0.5347636E-01 Delta_et -0.1240695E+01 Pxc 0.7960021E+01 Qxc 0.2733104E+01 3,-1 149 3 -1 -0.219958 2.359757 -2.398994 Rho 0.1330278E+00 |GRAD(Rho)| 0.3278984E-14 GRAD(Rho)x -0.1212030E-14 GRAD(Rho)y 0.2478595E-14 GRAD(Rho)z 0.1771803E-14 Laplacian 0.5472286E+00 (-1/4)Del**2(Rho)) -0.1368071E+00 Diamond 0.9700040E+00 Metallicity 0.4365308E+01 Ellipticity 0.1182660E-01 Gb(Abramov) 0.1907390E+00 Vb(Abramov) -0.2446708E+00 Hb(Abramov) -0.5393184E-01 Ex_ueg -0.5015430E-01 Ec_ueg -0.7366068E-02 Delta_ex -0.5718841E-01 Delta_ec 0.1450654E-01 Delta_et -0.1900869E+00 Pxc 0.6808829E+01 Qxc -0.3942251E+01 3,-1 150 3 -1 -0.219958 2.359757 2.398994 Rho 0.1330278E+00 |GRAD(Rho)| 0.5357934E-15 GRAD(Rho)x -0.5853336E-16 GRAD(Rho)y 0.3487607E-15 GRAD(Rho)z -0.4025101E-15 Laplacian 0.5472286E+00 (-1/4)Del**2(Rho)) -0.1368071E+00 Diamond 0.9700040E+00 Metallicity 0.4365308E+01 Ellipticity 0.1182660E-01 Gb(Abramov) 0.1907390E+00 Vb(Abramov) -0.2446708E+00 Hb(Abramov) -0.5393184E-01 Ex_ueg -0.5015430E-01 Ec_ueg -0.7366068E-02 Delta_ex -0.5718841E-01 Delta_ec 0.1450654E-01 Delta_et -0.1900869E+00 Pxc 0.6808829E+01 Qxc -0.3942251E+01 3,-1 151 3 -1 0.642577 -3.121098 -0.863117 Rho 0.1415037E+00 |GRAD(Rho)| 0.6737187E-16 GRAD(Rho)x 0.1998998E-17 GRAD(Rho)y 0.5493517E-16 GRAD(Rho)z 0.3894996E-16 Laplacian 0.5841550E+00 (-1/4)Del**2(Rho)) -0.1460388E+00 Diamond 0.1113173E+01 Metallicity 0.4532783E+01 Ellipticity 0.5202044E-02 Gb(Abramov) 0.2076862E+00 Vb(Abramov) -0.2693336E+00 Hb(Abramov) -0.6164740E-01 Ex_ueg -0.5445974E-01 Ec_ueg -0.7901869E-02 Delta_ex -0.6194525E-01 Delta_ec 0.1521758E-01 Delta_et -0.2012666E+00 Pxc 0.6892008E+01 Qxc -0.4070637E+01 3,-1 152 3 -1 0.642577 -3.121098 0.863117 Rho 0.1415037E+00 |GRAD(Rho)| 0.4319932E-15 GRAD(Rho)x -0.5744916E-16 GRAD(Rho)y 0.1025926E-15 GRAD(Rho)z 0.4156831E-15 Laplacian 0.5841550E+00 (-1/4)Del**2(Rho)) -0.1460388E+00 Diamond 0.1113173E+01 Metallicity 0.4532783E+01 Ellipticity 0.5202044E-02 Gb(Abramov) 0.2076862E+00 Vb(Abramov) -0.2693336E+00 Hb(Abramov) -0.6164740E-01 Ex_ueg -0.5445974E-01 Ec_ueg -0.7901869E-02 Delta_ex -0.6194525E-01 Delta_ec 0.1521758E-01 Delta_et -0.2012666E+00 Pxc 0.6892008E+01 Qxc -0.4070637E+01 3,-1 153 3 -1 2.637333 1.869739 -0.680147 Rho 0.1354500E+00 |GRAD(Rho)| 0.4089546E-14 GRAD(Rho)x -0.7223361E-15 GRAD(Rho)y 0.3273735E-14 GRAD(Rho)z 0.2342066E-14 Laplacian 0.5667217E+00 (-1/4)Del**2(Rho)) -0.1416804E+00 Diamond 0.1021421E+01 Metallicity 0.4343850E+01 Ellipticity 0.1316483E-01 Gb(Abramov) 0.1970267E+00 Vb(Abramov) -0.2523730E+00 Hb(Abramov) -0.5534628E-01 Ex_ueg -0.5137560E-01 Ec_ueg -0.7518713E-02 Delta_ex -0.5942528E-01 Delta_ec 0.1485356E-01 Delta_et -0.1949935E+00 Pxc 0.6833032E+01 Qxc -0.4000742E+01 3,-1 154 3 -1 2.637333 1.869739 0.680147 Rho 0.1354500E+00 |GRAD(Rho)| 0.4228822E-14 GRAD(Rho)x -0.8081236E-15 GRAD(Rho)y 0.3151396E-14 GRAD(Rho)z -0.2701588E-14 Laplacian 0.5667217E+00 (-1/4)Del**2(Rho)) -0.1416804E+00 Diamond 0.1021421E+01 Metallicity 0.4343850E+01 Ellipticity 0.1316483E-01 Gb(Abramov) 0.1970267E+00 Vb(Abramov) -0.2523730E+00 Hb(Abramov) -0.5534628E-01 Ex_ueg -0.5137560E-01 Ec_ueg -0.7518713E-02 Delta_ex -0.5942528E-01 Delta_ec 0.1485356E-01 Delta_et -0.1949935E+00 Pxc 0.6833032E+01 Qxc -0.4000742E+01 3,-1 155 3 -1 -1.935129 0.520248 -2.674431 Rho 0.3049322E+00 |GRAD(Rho)| 0.4750127E-15 GRAD(Rho)x -0.3211246E-15 GRAD(Rho)y -0.3402959E-15 GRAD(Rho)z 0.8194387E-16 Laplacian -0.1501924E+01 (-1/4)Del**2(Rho)) 0.3754809E+00 Diamond 0.5108285E+01 Metallicity -0.6338271E+01 Ellipticity 0.4325319E-02 Gb(Abramov) 0.1463294E+00 Vb(Abramov) -0.6681397E+00 Hb(Abramov) -0.5218103E+00 Ex_ueg -0.1515850E+00 Ec_ueg -0.1904329E-01 Delta_ex 0.1461565E+00 Delta_ec 0.5347636E-01 Delta_et -0.1240695E+01 Pxc 0.7960021E+01 Qxc 0.2733104E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 82 151 55 88 139 145 130 60 48 150 138 65 135 132 78 147 92 133 129 107 104 143 117 124 123 68 153 154 90 91 131 108 144 106 126 121 83 56 152 140 89 146 141 142 76 134 93 128 84 149 47 136 63 137 115 57 127 100 95 58 87 119 105 116 148 98 97 155 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 14 14 15 16 19 21 23 28 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 17 19 21 23 26 28 36 36 36 45 46 45 46 2.400190 1.935397 1.756485 2.158446 2.000156 1.762359 1.748906 2.467148 1.791255 1.961704 1.953213 2.067430 1.757841 2.527607 1.933301 1.936018 1.857776 1.957594 1.752253 2.498648 1.923990 1.937999 1.939794 1.912809 1.754969 2.478246 1.954105 1.954105 1.888368 1.888368 1.748906 2.498648 1.937999 1.923990 1.912809 1.939794 2.400190 1.756485 1.935397 2.000156 2.158446 1.762359 2.527607 1.936018 1.933301 1.957594 1.857776 1.752253 2.467148 1.961704 1.791255 1.757841 2.067430 1.953213 1.611835 3.212010 3.181980 3.136553 3.136553 3.212010 3.181980 1.490291 1.605011 1.611835 1.009877 1.676039 1.676039 1.009877 2.401465 1.935770 1.756527 2.158972 2.000724 1.762378 1.748914 2.468207 1.791380 1.962014 1.953746 2.067929 1.757863 2.528724 1.933737 1.936437 1.858206 1.958061 1.752262 2.499740 1.924582 1.938974 1.940308 1.913370 1.754980 2.479526 1.954499 1.954498 1.888799 1.888780 1.748913 2.499740 1.938924 1.924581 1.913368 1.940306 2.401463 1.756526 1.935769 2.000723 2.158920 1.762377 2.528726 1.936496 1.933737 1.958062 1.858206 1.752264 2.468206 1.962015 1.791378 1.757862 2.067932 1.953747 1.611858 3.269603 3.229042 3.157609 3.157606 3.269603 3.229042 1.490293 1.605048 1.611858 1.009950 1.680066 1.680065 1.009950 27 23 24 29 23 22 23 31 22 23 23 27 23 29 25 23 22 23 24 29 28 27 23 23 23 29 23 23 24 23 23 29 23 26 23 23 27 24 23 23 25 22 29 25 25 23 22 24 31 23 22 23 28 23 21 35 35 35 35 35 35 20 25 21 18 25 25 17 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 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H 2.3569 -0.8271 2.3682 2.4385 2.4253 2.4485 2.4253 -0.8482 -0.8271 2.3569 2.4385 2.3682 -1.0593 -0.8684 -1.0557 -1.0593 -0.8056 -0.9776 -0.8098 -0.9748 -0.8687 -0.9777 -0.8687 -0.9933 -0.9776 -0.8056 -0.9748 -0.8098 -0.9871 -0.8488 -0.9885 -0.9919 -0.9711 -1.0064 -0.9711 2.1787 -0.8570 -0.9871 -0.9919 -0.9885 -0.8570 -0.8396 -0.8488 -0.8396 0.2793 0.2793 2.1307 1.9583 2.1219 2.0966 2.1074 2.0942 2.1074 1.9553 1.9583 2.1307 2.0966 2.1219 1.8977 1.9074 1.8968 1.8977 1.9574 1.9293 1.8748 1.9298 1.9530 1.9297 1.9530 1.9292 1.9293 1.9574 1.9298 1.8748 1.9369 1.9553 1.9386 1.9388 1.9419 1.9367 1.9419 2.5647 1.9541 1.9369 1.9388 1.9386 1.9541 1.9574 1.9553 1.9574 0.5574 0.5574 6.1117 4.8352 6.1174 6.0972 6.1105 6.0924 6.1105 4.8601 4.8352 6.1117 6.0972 6.1174 5.1252 4.9210 5.1221 5.1252 4.8152 5.0182 4.9045 5.0163 4.8833 5.0178 4.8833 5.0344 5.0182 4.8152 5.0163 4.9045 5.0185 4.8613 5.0202 5.0218 4.9998 5.0387 4.9998 7.4467 4.8713 5.0185 5.0218 5.0202 4.8713 4.8490 4.8613 4.8490 0.1633 0.1633 3.3720 0.0336 3.3634 3.3379 3.3274 3.3350 3.3274 0.0327 0.0336 3.3720 3.3379 3.3634 0.0364 0.0401 0.0368 0.0364 0.0330 0.0301 0.0305 0.0287 0.0325 0.0302 0.0325 0.0297 0.0301 0.0330 0.0287 0.0305 0.0317 0.0323 0.0297 0.0313 0.0294 0.0310 0.0294 0.8099 0.0317 0.0317 0.0313 0.0297 0.0317 0.0332 0.0323 0.0332 0.0000 0.0000 14.0287 0.0000 14.0291 14.0298 14.0294 14.0299 14.0294 0.0000 0.0000 14.0287 14.0298 14.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H 2.478295 -0.873918 2.483441 2.503484 2.508003 2.506766 2.508003 -0.896489 -0.873918 2.478295 2.503484 2.483441 -1.037212 -0.927594 -1.036934 -1.037212 -0.867428 -0.975954 -0.660322 -0.985859 -0.834928 -0.980204 -0.834928 -0.987593 -0.975954 -0.867428 -0.985859 -0.660322 -0.979691 -0.900432 -0.988906 -0.970894 -0.979169 -0.987133 -0.979169 1.982877 -0.908921 -0.979691 -0.970894 -0.988906 -0.908921 -0.884716 -0.900432 -0.884716 0.038277 0.038277 1.942526 -0.777133 1.925944 1.926279 1.946550 1.926463 1.946550 -0.816160 -0.777133 1.942526 1.926279 1.925944 -0.729608 -0.810318 -0.728977 -0.729608 -0.770476 -0.733186 -0.812420 -0.734017 -0.759750 -0.737989 -0.759750 -0.721663 -0.733186 -0.770476 -0.734017 -0.812420 -0.799653 -0.814686 -0.829423 -0.781840 -0.830499 -0.800823 -0.830499 1.627357 -0.828214 -0.799653 -0.781840 -0.829423 -0.828214 -0.801882 -0.814686 -0.801882 0.292541 0.292541 2.032875 -0.758557 2.033523 2.034915 2.060435 2.029597 2.060435 -0.781939 -0.758557 2.032875 2.034915 2.033523 -0.800785 -0.768750 -0.810954 -0.800785 -0.772220 -0.820081 -0.862847 -0.821566 -0.824810 -0.828690 -0.824810 -0.819801 -0.820081 -0.772220 -0.821566 -0.862847 -0.841310 -0.789913 -0.855451 -0.843006 -0.857016 -0.863315 -0.857016 1.575113 -0.805746 -0.841310 -0.843006 -0.855451 -0.805746 -0.765032 -0.789913 -0.765032 0.390962 0.390962 -19.66161761 -1.26985719 0.00000000 19.70258218 71.30320492 16.21018342 -0.00000000 -42.53405109 0.00000000 -28.76915384 -327.7609 353.0281 -5.5345 -361.8876 -61.2195 -403.3744 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 0 Mar12-2024 21:38:57 Nodes: 1 Procs: 1 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar12-2024 21:38:58 Nodes: 1 Procs: 1 Mar12-2024 21:38:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar12-2024 21:38:59 Nodes: 1 Procs: 1 Mar12-2024 21:39:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar12-2024 21:39:02 Nodes: 1 Procs: 24 *** (NO TITLE) *** -7 -14.12435230 -14.52688177 -14.62493859 -14.74700217 -14.77651663 -14.79532117 -14.80227789 -14.80539639 -14.81115074 -14.81270832 -14.81437698 -14.81469984 -14.81492128 -14.81545827 -14.81561404 -14.81600144 -14.81628174 -14.81658638 -14.81710770 -14.81784789 -14.81924090 -14.82107184 -14.82121848 -14.82253559 -14.82303511 -14.82341457 -14.82355651 -14.82364192 -14.82366162 -14.82366373 -14.82370600 -14.82371912 -14.82372575 -14.82373786 GEOMETRY CONVERGED