ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr26-2024 10:35:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.04 0.38 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 Apr26-2024 10:35:33 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr26-2024 10:35:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr26-2024 10:35:33 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 0 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr26-2024 10:35:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.04 0.74 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 Apr26-2024 10:35:33 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 0 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr26-2024 10:35:35 Nodes: 1 Procs: 1 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr26-2024 10:35:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.48 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 Apr26-2024 10:35:33 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 0 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr26-2024 10:35:35 Nodes: 1 Procs: 1 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Apr26-2024 10:35:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr26-2024 10:35:37 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.26 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 Apr26-2024 10:35:33 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 0 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr26-2024 10:35:35 Nodes: 1 Procs: 1 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Apr26-2024 10:35:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr26-2024 10:35:37 Nodes: 1 Procs: 1 Apr26-2024 10:35:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr26-2024 10:35:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2002.8268999999975 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2430.912725 1171.101772 6671.362986 1680.160101 110.247056 729.726543 1519.227042 810.966104 263.891433 719.073915 45.846935 417.614775 802.039614 490.853378 575.507423 -81.379180 0.506644 1.102524 1.789780 3.231139 1.614618 3.831796 0.675832 1.513941 10.011597 9.561796 3.369781 3.987970 0.897828 12.330754 8.011144 4.214663 0.645615 11.039670 4.171197 15.912664 5.110261 4.940128 17.757651 1.971287 1.689282 9.557264 5.029992 4.520780 12.308034 1.018749 5.500201 2.480569 10.644040 10.810059 38.561474 3.169555 31.339911 3.057971 29.432995 10.419412 36.052299 5.523726 6.731887 101.030420 30.584798 47.527113 78.179878 33.807018 135.552534 51.881605 136.221880 21.724104 30.153585 98.235844 56.267004 8.501488 222.698377 17.211805 251.732588 239.670783 322.284440 14.007155 414.014728 70.677267 38.386279 109.316632 119.522046 65.182479 49.898082 2.930382 53.991547 59.344473 82.445825 87.722931 67.654419 28.560288 135.849996 20.385881 46.119263 88.790796 29.025110 74.140344 464.741405 150.110069 269.532199 67.145159 18.891425 192.136910 377.750305 1600.476703 126.191063 46.006248 979.079679 161.390498 265.760812 166.249316 216.250320 79.710857 2211.755587 540.512650 2045.451786 2339.406212 489.521963 2471.446559 336.740564 205.276044 1363.239299 128.936319 141.321206 1497.542107 536.834479 265.421144 1536.828400 399.721249 26.282121 175.465984 366.648732 196.195019 64.087822 174.966461 11.380838 104.531026 726.679115 446.865465 524.657288 -66.961 200.434 0.159 -0.097 -0.217 79.488 0.00929114 6.111274 1.000000 298.150000 52006.4464 55152.3695 74381.8954 1 NOSYM 298.15 48.663 40.586 197.605 286.854 0.889 0.889 116.715 118.492 2.981 2.981 177.077 183.038 2002.8268999999975 AuxInfo=1/1/N:4;11;13,14,15,16,36;17;23;28;2;8;9;18;19;20;21;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;1;6;7;12;3;5;10/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2-1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nWO1WMoWWWO1O1WMoWO1OO1OOOO1OO1O1OOOO1OOO1O1OOOOOSiO1OOOO1HHH/rB:;;;s2;;;s6;s7;;;;;s5;;s10;s10;s5s12;s11;s6s11;s4;s4;s3;s1s10;s3s7;s3;s4s6;s5;s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s23;s17;s28;/rC:.3944,-2.2868,2.7855;2.8489,-3.0805,.1897;.0455,2.4198,-2.4491;.0125,2.438,2.7966;1.341,-2.5384,-.456;2.4184,2.7044,.0396;-2.3979,2.8547,.3962;3.5421,3.9944,.2366;-3.6251,3.9914,-.0068;-2.4992,.1074,2.3458;3.0371,-.1145,2.4619;2.7116,.3795,-2.414;1.3169,-.7993,1.0701;-.2753,-1.3434,-.7139;1.02,1.0366,-.8627;-.9239,.8971,.9125;-2.8754,-1.1394,.9465;2.2411,-1.2972,-1.682;3.8048,.5102,3.8791;3.0855,1.4095,1.2519;.272,3.5975,4.0343;1.1834,1.1584,3.1237;-.9928,.8522,-2.8205;-1.0257,-1.1224,2.9249;-1.2755,2.9054,-1.1157;-.3524,3.4851,-3.7326;1.0663,3.1331,1.2565;.7842,-3.8654,-1.6368;4.2579,-1.0839,1.7295;3.9191,-.0522,-3.5656;3.5433,1.5979,-1.34;-3.385,1.53,1.3112;1.9885,-1.6083,3.4115;1.5493,1.4165,-3.4013;-1.5733,1.4872,3.369;.1812,-.0012,.1081;-3.735,-.2823,3.4711;-1.5021,3.6308,1.7267;.3922,-3.2335,1.185;1.4332,3.3972,-1.5183;.0357,-3.5167,3.9374;-1.5738,.9157,-3.608;-3.5929,-1.7838,1.1222;1.3126,-4.682,-1.7743;/R:/0/N:11,4,19,29,21,22,13,15,41,9,30,28,2,23,26,8,17,37,33,20,38,27,35,14,16,39,25,18,34,31,24,32,40,36,1,7,12,5,3,6,10/E:(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,13.1,15.1,16.1,18.1 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.905 -7.864 -7.820 -7.785 -7.773 -7.750 -7.624 -7.594 -7.480 -7.351 -4.646 -4.541 -4.213 -3.907 -3.858 -3.811 -3.759 -3.635 -3.600 -3.504 A A A A A A A A A A A A A A A A A A A A 0.00000000063549 0.00039884372060 0.00028785641579 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 42 42 14 1 1 1 0.394389 -2.286795 2.785483 0.045530 2.419765 -2.449065 1.341032 -2.538448 -0.455953 2.418411 2.704368 0.039558 -2.397940 2.854661 0.396236 -2.499210 0.107367 2.345782 2.711567 0.379514 -2.414048 2.848868 -3.080519 0.189650 3.542086 3.994354 0.236612 -3.625070 3.991419 -0.006760 1.316948 -0.799330 1.070120 -0.275261 -1.343360 -0.713883 1.020042 1.036622 -0.862725 -0.923934 0.897105 0.912514 -2.875381 -1.139389 0.946529 2.241110 -1.297182 -1.682000 3.804767 0.510216 3.879055 3.085513 1.409474 1.251868 0.271980 3.597533 4.034336 1.183416 1.158372 3.123685 -0.992762 0.852228 -2.820537 -1.025659 -1.122381 2.924937 -1.275544 2.905408 -1.115685 -0.352375 3.485126 -3.732566 1.066292 3.133072 1.256549 0.784204 -3.865408 -1.636840 4.257947 -1.083876 1.729510 3.919130 -0.052236 -3.565555 3.543257 1.597885 -1.339978 -3.385046 1.529964 1.311204 1.988531 -1.608273 3.411455 1.549267 1.416519 -3.401328 -1.573275 1.487214 3.368993 -3.735045 -0.282292 3.471128 -1.502128 3.630830 1.726688 0.392237 -3.233467 1.185023 1.433160 3.397173 -1.518251 0.035712 -3.516678 3.937365 0.012545 2.438006 2.796596 3.037130 -0.114534 2.461903 0.181179 -0.001169 0.108142 -1.573774 0.915677 -3.608042 -3.592903 -1.783829 1.122235 1.312557 -4.682008 -1.774340 1 3 -3 0.394389 -2.286795 2.785483 Rho 0.4361415E+07 3,-3 2 3 -3 0.045530 2.419765 -2.449065 Rho 0.4361414E+07 3,-3 3 3 -3 1.341032 -2.538448 -0.455953 Rho 0.4361413E+07 3,-3 4 3 -3 2.418411 2.704368 0.039558 Rho 0.4361414E+07 3,-3 5 3 -3 -2.397940 2.854661 0.396236 Rho 0.4361416E+07 3,-3 6 3 -3 -2.499210 0.107367 2.345782 Rho 0.4361414E+07 3,-3 7 3 -3 2.711567 0.379514 -2.414048 Rho 0.4361415E+07 3,-3 8 3 -3 2.848868 -3.080519 0.189650 Rho 0.3194819E+03 3,-3 9 3 -3 3.542086 3.994354 0.236612 Rho 0.3194355E+03 3,-3 10 3 -3 -3.625070 3.991419 -0.006760 Rho 0.3194303E+03 3,-3 11 3 -3 1.316948 -0.799330 1.070120 Rho 0.3187686E+03 3,-3 12 3 -3 -0.275261 -1.343360 -0.713883 Rho 0.3188969E+03 3,-3 13 3 -3 1.020042 1.036622 -0.862725 Rho 0.3186648E+03 3,-3 14 3 -3 -0.923934 0.897105 0.912514 Rho 0.3186853E+03 3,-3 15 3 -3 -2.875381 -1.139389 0.946529 Rho 0.3187659E+03 3,-3 16 3 -3 2.241110 -1.297182 -1.682000 Rho 0.3188456E+03 3,-3 17 3 -3 3.804767 0.510216 3.879055 Rho 0.3195085E+03 3,-3 18 3 -3 3.085513 1.409474 1.251868 Rho 0.3189047E+03 3,-3 19 3 -3 0.271980 3.597533 4.034336 Rho 0.3195522E+03 3,-3 20 3 -3 1.183416 1.158372 3.123685 Rho 0.3192965E+03 3,-3 21 3 -3 -0.992762 0.852228 -2.820537 Rho 0.3187605E+03 3,-3 22 3 -3 -1.025659 -1.122381 2.924937 Rho 0.3188279E+03 3,-3 23 3 -3 -1.275544 2.905408 -1.115685 Rho 0.3188021E+03 3,-3 24 3 -3 -0.352375 3.485126 -3.732566 Rho 0.3194674E+03 3,-3 25 3 -3 1.066292 3.133072 1.256549 Rho 0.3189396E+03 3,-3 26 3 -3 0.784204 -3.865408 -1.636840 Rho 0.3187510E+03 3,-3 27 3 -3 4.257947 -1.083876 1.729510 Rho 0.3195447E+03 3,-3 28 3 -3 3.919130 -0.052236 -3.565555 Rho 0.3194213E+03 3,-3 29 3 -3 3.543257 1.597885 -1.339978 Rho 0.3190655E+03 3,-3 30 3 -3 -3.385046 1.529964 1.311204 Rho 0.3189813E+03 3,-3 31 3 -3 1.988531 -1.608273 3.411455 Rho 0.3190347E+03 3,-3 32 3 -3 1.549267 1.416519 -3.401328 Rho 0.3190315E+03 3,-3 33 3 -3 -1.573275 1.487214 3.368993 Rho 0.3190597E+03 3,-3 34 3 -3 -3.735045 -0.282292 3.471128 Rho 0.3194719E+03 3,-3 35 3 -3 -1.502128 3.630830 1.726688 Rho 0.3191902E+03 3,-3 36 3 -3 0.392237 -3.233467 1.185023 Rho 0.3190016E+03 3,-3 37 3 -3 1.433160 3.397173 -1.518251 Rho 0.3190090E+03 3,-3 38 3 -3 0.035712 -3.516678 3.937365 Rho 0.3194277E+03 3,-3 39 3 -3 0.012545 2.438006 2.796596 Rho 0.1240648E+06 3,-3 40 3 -3 3.037130 -0.114534 2.461903 Rho 0.1240645E+06 3,-3 41 3 -3 0.181179 -0.001169 0.108142 Rho 0.1943379E+04 3,-3 42 3 -3 -1.573774 0.915677 -3.608042 Rho 0.4547755E+00 3,-3 43 3 -3 -3.592903 -1.783829 1.122235 Rho 0.4551262E+00 3,-3 44 3 -3 1.312557 -4.682008 -1.774340 Rho 0.4462986E+00 3,-3 45 3 +1 -1.947585 2.072260 1.996850 Rho 0.1255482E-01 |GRAD(Rho)| 0.1216449E-11 GRAD(Rho)x -0.5975705E-12 GRAD(Rho)y 0.7510434E-12 GRAD(Rho)z 0.7473898E-12 Laplacian 0.5150518E-01 (-1/4)Del**2(Rho)) -0.1287630E-01 Diamond 0.1693779E-02 Metallicity 0.9073607E+00 Ellipticity -0.1194722E+01 Gb(Abramov) 0.1053144E-01 Vb(Abramov) -0.8186580E-02 Hb(Abramov) 0.2344858E-02 Ex_ueg -0.2155092E-02 Ec_ueg -0.4852418E-03 Delta_ex -0.2425525E-02 Delta_ec 0.4246502E-03 Delta_et -0.3402274E-02 Pxc 0.4441275E+01 Qxc -0.5711820E+01 3,+1 46 3 -1 -1.541755 -1.168759 0.206288 Rho 0.6742319E-02 |GRAD(Rho)| 0.8741969E-17 GRAD(Rho)x -0.6609497E-17 GRAD(Rho)y -0.2543274E-18 GRAD(Rho)z 0.5715934E-17 Laplacian 0.2763536E-01 (-1/4)Del**2(Rho)) -0.6908841E-02 Diamond 0.1277893E-02 Metallicity 0.6000169E+00 Ellipticity 0.7191905E+00 Gb(Abramov) 0.5296798E-02 Vb(Abramov) -0.3684754E-02 Hb(Abramov) 0.1612043E-02 Ex_ueg -0.9407282E-03 Ec_ueg -0.2226456E-03 Delta_ex -0.1653357E-02 Delta_ec 0.1219932E-02 Delta_et -0.7110583E-02 Pxc 0.4225227E+01 Qxc -0.1355287E+01 3,-1 47 3 -1 -1.989823 0.841388 2.873127 Rho 0.1398463E+00 |GRAD(Rho)| 0.5547216E-15 GRAD(Rho)x -0.2694242E-15 GRAD(Rho)y -0.4304554E-15 GRAD(Rho)z -0.2232372E-15 Laplacian 0.5640734E+00 (-1/4)Del**2(Rho)) -0.1410184E+00 Diamond 0.1054862E+01 Metallicity 0.4602877E+01 Ellipticity 0.5134784E-01 Gb(Abramov) 0.2021939E+00 Vb(Abramov) -0.2633695E+00 Hb(Abramov) -0.6117558E-01 Ex_ueg -0.5361092E-01 Ec_ueg -0.7796737E-02 Delta_ex -0.5959069E-01 Delta_ec 0.1464010E-01 Delta_et -0.1930828E+00 Pxc 0.6876071E+01 Qxc -0.4070375E+01 3,-1 48 3 +1 -0.303746 -0.536400 1.653622 Rho 0.9696455E-02 |GRAD(Rho)| 0.2230106E-15 GRAD(Rho)x 0.2353233E-17 GRAD(Rho)y 0.1783284E-15 GRAD(Rho)z -0.1338923E-15 Laplacian 0.3635755E-01 (-1/4)Del**2(Rho)) -0.9089386E-02 Diamond 0.1126901E-02 Metallicity 0.8356805E+00 Ellipticity -0.1529255E+01 Gb(Abramov) 0.7325561E-02 Vb(Abramov) -0.5561736E-02 Hb(Abramov) 0.1763825E-02 Ex_ueg -0.1527105E-02 Ec_ueg -0.3543017E-03 Delta_ex -0.1705129E-02 Delta_ec 0.4985104E-03 Delta_et -0.3523842E-02 Pxc 0.4310184E+01 Qxc -0.3420448E+01 3,+1 49 3 -1 -2.714886 -0.565594 1.616410 Rho 0.1563801E+00 |GRAD(Rho)| 0.3978249E-15 GRAD(Rho)x 0.5368156E-16 GRAD(Rho)y 0.3798231E-15 GRAD(Rho)z 0.1054387E-15 Laplacian 0.6129442E+00 (-1/4)Del**2(Rho)) -0.1532360E+00 Diamond 0.1333630E+01 Metallicity 0.5103028E+01 Ellipticity 0.1417358E+00 Gb(Abramov) 0.2324853E+00 Vb(Abramov) -0.3117346E+00 Hb(Abramov) -0.7924929E-01 Ex_ueg -0.6222434E-01 Ec_ueg -0.8853174E-02 Delta_ex -0.6676550E-01 Delta_ec 0.1585805E-01 Delta_et -0.2134415E+00 Pxc 0.7028478E+01 Qxc -0.4210196E+01 3,-1 50 3 -1 -1.715350 -0.542440 2.641866 Rho 0.1165436E+00 |GRAD(Rho)| 0.4670523E-15 GRAD(Rho)x 0.2682723E-15 GRAD(Rho)y -0.3611139E-15 GRAD(Rho)z 0.1255574E-15 Laplacian 0.4963415E+00 (-1/4)Del**2(Rho)) -0.1240854E+00 Diamond 0.7590062E+00 Metallicity 0.3860529E+01 Ellipticity 0.2795019E-01 Gb(Abramov) 0.1625628E+00 Vb(Abramov) -0.2010402E+00 Hb(Abramov) -0.3847739E-01 Ex_ueg -0.4204391E-01 Ec_ueg -0.6337672E-02 Delta_ex -0.5037599E-01 Delta_ec 0.1378510E-01 Delta_et -0.1769090E+00 Pxc 0.6633967E+01 Qxc -0.3654380E+01 3,-1 51 3 +1 0.059946 2.896523 -0.076680 Rho 0.4934034E-02 |GRAD(Rho)| 0.1189380E-16 GRAD(Rho)x 0.2107865E-17 GRAD(Rho)y -0.1307194E-19 GRAD(Rho)z -0.1170552E-16 Laplacian 0.2024037E-01 (-1/4)Del**2(Rho)) -0.5060091E-02 Diamond 0.4314228E-03 Metallicity 0.4868536E+00 Ellipticity -0.2201668E+01 Gb(Abramov) 0.3783982E-02 Vb(Abramov) -0.2507872E-02 Hb(Abramov) 0.1276110E-02 Ex_ueg -0.6203754E-03 Ec_ueg -0.1440751E-03 Delta_ex -0.9732938E-03 Delta_ec 0.5829623E-03 Delta_et -0.3175393E-02 Pxc 0.4305916E+01 Qxc -0.1669566E+01 3,+1 52 3 -1 -0.781184 3.035181 2.218179 Rho 0.6954115E-01 |GRAD(Rho)| 0.6954354E-14 GRAD(Rho)x -0.1886478E-14 GRAD(Rho)y -0.5858651E-14 GRAD(Rho)z 0.3237353E-14 Laplacian 0.2828386E+00 (-1/4)Del**2(Rho)) -0.7070965E-01 Diamond 0.2240950E+00 Metallicity 0.2865130E+01 Ellipticity 0.3044397E-01 Gb(Abramov) 0.8090516E-01 Vb(Abramov) -0.9110066E-01 Hb(Abramov) -0.1019550E-01 Ex_ueg -0.2112066E-01 Ec_ueg -0.3520567E-02 Delta_ex -0.2531068E-01 Delta_ec 0.8384732E-02 Delta_et -0.9612250E-01 Pxc 0.5999223E+01 Qxc -0.3018663E+01 3,-1 53 3 +1 1.229758 1.280309 -2.111141 Rho 0.2886085E-01 |GRAD(Rho)| 0.1269491E-15 GRAD(Rho)x -0.5170956E-16 GRAD(Rho)y 0.8410391E-16 GRAD(Rho)z -0.7980426E-16 Laplacian 0.1093050E+00 (-1/4)Del**2(Rho)) -0.2732625E-01 Diamond 0.1605311E-01 Metallicity 0.1711939E+01 Ellipticity -0.3472528E+01 Gb(Abramov) 0.2601431E-01 Vb(Abramov) -0.2470238E-01 Hb(Abramov) 0.1311937E-02 Ex_ueg -0.6538286E-02 Ec_ueg -0.1285000E-02 Delta_ex -0.6942415E-02 Delta_ec 0.1635514E-02 Delta_et -0.1497353E-01 Pxc 0.5088162E+01 Qxc -0.4244792E+01 3,+1 54 3 +1 -0.493031 1.669680 -0.478236 Rho 0.8835317E-02 |GRAD(Rho)| 0.1162031E-16 GRAD(Rho)x -0.5073893E-17 GRAD(Rho)y 0.9462621E-17 GRAD(Rho)z -0.4443661E-17 Laplacian 0.3671619E-01 (-1/4)Del**2(Rho)) -0.9179048E-02 Diamond 0.1009107E-02 Metallicity 0.7086945E+00 Ellipticity -0.1379705E+01 Gb(Abramov) 0.7203555E-02 Vb(Abramov) -0.5228063E-02 Hb(Abramov) 0.1975492E-02 Ex_ueg -0.1349008E-02 Ec_ueg -0.3155211E-03 Delta_ex -0.1684380E-02 Delta_ec 0.5086674E-03 Delta_et -0.3507350E-02 Pxc 0.4275493E+01 Qxc -0.3311358E+01 3,+1 55 3 -1 0.497828 -1.887532 -0.576639 Rho 0.1199951E+00 |GRAD(Rho)| 0.1782573E-15 GRAD(Rho)x -0.1605297E-15 GRAD(Rho)y 0.7367831E-16 GRAD(Rho)z 0.2402863E-16 Laplacian 0.4676070E+00 (-1/4)Del**2(Rho)) -0.1169017E+00 Diamond 0.6976957E+00 Metallicity 0.4302009E+01 Ellipticity 0.3251804E-01 Gb(Abramov) 0.1617532E+00 Vb(Abramov) -0.2066047E+00 Hb(Abramov) -0.4485148E-01 Ex_ueg -0.4371224E-01 Ec_ueg -0.6551456E-02 Delta_ex -0.4721246E-01 Delta_ec 0.1187258E-01 Delta_et -0.1515343E+00 Pxc 0.6672141E+01 Qxc -0.3976597E+01 3,-1 56 3 +1 0.858960 -1.997952 1.221445 Rho 0.2990010E-01 |GRAD(Rho)| 0.3496559E-16 GRAD(Rho)x -0.2428839E-17 GRAD(Rho)y 0.3406331E-16 GRAD(Rho)z 0.7508935E-17 Laplacian 0.1115320E+00 (-1/4)Del**2(Rho)) -0.2788299E-01 Diamond 0.1750391E-01 Metallicity 0.1779651E+01 Ellipticity -0.4440885E+01 Gb(Abramov) 0.2685899E-01 Vb(Abramov) -0.2583500E-01 Hb(Abramov) 0.1023997E-02 Ex_ueg -0.6854071E-02 Ec_ueg -0.1338455E-02 Delta_ex -0.7178915E-02 Delta_ec 0.1715108E-02 Delta_et -0.1582287E-01 Pxc 0.5120881E+01 Qxc -0.4185693E+01 3,+1 57 3 -1 1.321433 -1.630753 0.317466 Rho 0.6164747E-01 |GRAD(Rho)| 0.3983455E-14 GRAD(Rho)x -0.9846598E-15 GRAD(Rho)y 0.9449999E-15 GRAD(Rho)z 0.3742370E-14 Laplacian 0.2176064E+00 (-1/4)Del**2(Rho)) -0.5440160E-01 Diamond 0.1346330E+00 Metallicity 0.3046494E+01 Ellipticity 0.8270945E-01 Gb(Abramov) 0.6389009E-01 Vb(Abramov) -0.7337858E-01 Hb(Abramov) -0.9488490E-02 Ex_ueg -0.1798617E-01 Ec_ueg -0.3068156E-02 Delta_ex -0.1849759E-01 Delta_ec 0.5774490E-02 Delta_et -0.6391242E-01 Pxc 0.5862211E+01 Qxc -0.3203329E+01 3,-1 58 3 -1 0.849540 -1.515403 1.893249 Rho 0.4402411E-01 |GRAD(Rho)| 0.1921262E-15 GRAD(Rho)x 0.1112070E-16 GRAD(Rho)y -0.9225184E-16 GRAD(Rho)z 0.1681619E-15 Laplacian 0.1635486E+00 (-1/4)Del**2(Rho)) -0.4088715E-01 Diamond 0.6548904E-01 Metallicity 0.2312689E+01 Ellipticity 0.7275537E-01 Gb(Abramov) 0.4301798E-01 Vb(Abramov) -0.4514881E-01 Hb(Abramov) -0.2130830E-02 Ex_ueg -0.1148081E-01 Ec_ueg -0.2087313E-02 Delta_ex -0.1282265E-01 Delta_ec 0.4490596E-02 Delta_et -0.4571894E-01 Pxc 0.5500280E+01 Qxc -0.2855446E+01 3,-1 59 3 +1 1.761740 -1.060618 2.234638 Rho 0.2858408E-01 |GRAD(Rho)| 0.3939899E-16 GRAD(Rho)x 0.3467363E-16 GRAD(Rho)y -0.6609875E-17 GRAD(Rho)z 0.1750228E-16 Laplacian 0.1136396E+00 (-1/4)Del**2(Rho)) -0.2840989E-01 Diamond 0.1753384E-01 Metallicity 0.1620407E+01 Ellipticity -0.3689195E+01 Gb(Abramov) 0.2661253E-01 Vb(Abramov) -0.2481516E-01 Hb(Abramov) 0.1797367E-02 Ex_ueg -0.6454820E-02 Ec_ueg -0.1270807E-02 Delta_ex -0.7295409E-02 Delta_ec 0.1873081E-02 Delta_et -0.1708571E-01 Pxc 0.5079309E+01 Qxc -0.3894870E+01 3,+1 60 3 +1 0.812952 -1.356059 0.054376 Rho 0.4361986E-01 |GRAD(Rho)| 0.3120024E-14 GRAD(Rho)x 0.1890305E-14 GRAD(Rho)y -0.2370281E-14 GRAD(Rho)z -0.7369308E-15 Laplacian 0.1480019E+00 (-1/4)Del**2(Rho)) -0.3700049E-01 Diamond 0.2101527E-01 Metallicity 0.2516630E+01 Ellipticity -0.1655333E+01 Gb(Abramov) 0.4018642E-01 Vb(Abramov) -0.4337235E-01 Hb(Abramov) -0.3185930E-02 Ex_ueg -0.1134046E-01 Ec_ueg -0.2065363E-02 Delta_ex -0.9637272E-02 Delta_ec 0.6014401E-03 Delta_et -0.5447225E-02 Pxc 0.5490783E+01 Qxc -0.1602366E+02 3,+1 61 3 +1 -1.456702 -0.867318 0.377606 Rho 0.6491859E-02 |GRAD(Rho)| 0.1105737E-16 GRAD(Rho)x -0.6018927E-18 GRAD(Rho)y -0.9366813E-17 GRAD(Rho)z 0.5845159E-17 Laplacian 0.2727505E-01 (-1/4)Del**2(Rho)) -0.6818762E-02 Diamond 0.7973574E-03 Metallicity 0.5707722E+00 Ellipticity -0.2111951E+01 Gb(Abramov) 0.5194501E-02 Vb(Abramov) -0.3570241E-02 Hb(Abramov) 0.1624261E-02 Ex_ueg -0.8944248E-03 Ec_ueg -0.2116679E-03 Delta_ex -0.1357795E-02 Delta_ec 0.7342903E-03 Delta_et -0.4360648E-02 Pxc 0.4225604E+01 Qxc -0.1849126E+01 3,+1 62 3 -1 0.787211 2.921526 -1.940058 Rho 0.1469794E+00 |GRAD(Rho)| 0.7308496E-12 GRAD(Rho)x -0.4212150E-12 GRAD(Rho)y -0.3771139E-12 GRAD(Rho)z -0.4631459E-12 Laplacian 0.5732086E+00 (-1/4)Del**2(Rho)) -0.1433021E+00 Diamond 0.1142663E+01 Metallicity 0.4921089E+01 Ellipticity 0.4728395E-01 Gb(Abramov) 0.2130685E+00 Vb(Abramov) -0.2828349E+00 Hb(Abramov) -0.6976639E-01 Ex_ueg -0.5728756E-01 Ec_ueg -0.8250433E-02 Delta_ex -0.6134364E-01 Delta_ec 0.1478328E-01 Delta_et -0.1966038E+00 Pxc 0.6943582E+01 Qxc -0.4149527E+01 3,-1 63 3 +1 0.505887 1.745754 0.634881 Rho 0.8542903E-02 |GRAD(Rho)| 0.1920165E-13 GRAD(Rho)x -0.8407894E-14 GRAD(Rho)y -0.1468994E-13 GRAD(Rho)z -0.9067319E-14 Laplacian 0.3271889E-01 (-1/4)Del**2(Rho)) -0.8179722E-02 Diamond 0.8416174E-03 Metallicity 0.7518948E+00 Ellipticity -0.1429398E+01 Gb(Abramov) 0.6478196E-02 Vb(Abramov) -0.4776671E-02 Hb(Abramov) 0.1701526E-02 Ex_ueg -0.1289810E-02 Ec_ueg -0.3024262E-03 Delta_ex -0.1480358E-02 Delta_ec 0.4392488E-03 Delta_et -0.3014333E-02 Pxc 0.4264875E+01 Qxc -0.3370203E+01 3,+1 64 3 -1 1.695206 2.915501 0.696197 Rho 0.1677449E+00 |GRAD(Rho)| 0.2059738E-15 GRAD(Rho)x 0.1689729E-15 GRAD(Rho)y 0.1802486E-17 GRAD(Rho)z 0.1177715E-15 Laplacian 0.6926065E+00 (-1/4)Del**2(Rho)) -0.1731516E+00 Diamond 0.1603066E+01 Metallicity 0.5076238E+01 Ellipticity 0.2218416E-01 Gb(Abramov) 0.2619276E+00 Vb(Abramov) -0.3507035E+00 Hb(Abramov) -0.8877594E-01 Ex_ueg -0.6832569E-01 Ec_ueg -0.9588955E-02 Delta_ex -0.7644853E-01 Delta_ec 0.1704960E-01 Delta_et -0.2301739E+00 Pxc 0.7125457E+01 Qxc -0.4483890E+01 3,-1 65 3 +1 1.755370 1.838353 1.876131 Rho 0.1095275E-01 |GRAD(Rho)| 0.1671584E-16 GRAD(Rho)x 0.9093961E-17 GRAD(Rho)y -0.1107939E-16 GRAD(Rho)z 0.8600371E-17 Laplacian 0.5240951E-01 (-1/4)Del**2(Rho)) -0.1310238E-01 Diamond 0.1934213E-02 Metallicity 0.7102453E+00 Ellipticity -0.1319203E+01 Gb(Abramov) 0.1028590E-01 Vb(Abramov) -0.7469427E-02 Hb(Abramov) 0.2816476E-02 Ex_ueg -0.1796454E-02 Ec_ueg -0.4114427E-03 Delta_ex -0.2541564E-02 Delta_ec 0.7275848E-03 Delta_et -0.5296630E-02 Pxc 0.4366230E+01 Qxc -0.3493151E+01 3,+1 66 3 -1 1.888115 3.051612 -0.788491 Rho 0.1346701E+00 |GRAD(Rho)| 0.2061027E-15 GRAD(Rho)x -0.2083023E-16 GRAD(Rho)y 0.6159624E-17 GRAD(Rho)z 0.2049549E-15 Laplacian 0.5247734E+00 (-1/4)Del**2(Rho)) -0.1311934E+00 Diamond 0.9420578E+00 Metallicity 0.4646151E+01 Ellipticity 0.3308195E-01 Gb(Abramov) 0.1890529E+00 Vb(Abramov) -0.2469125E+00 Hb(Abramov) -0.5785958E-01 Ex_ueg -0.5098159E-01 Ec_ueg -0.7469525E-02 Delta_ex -0.5498182E-01 Delta_ec 0.1383032E-01 Delta_et -0.1815064E+00 Pxc 0.6825278E+01 Qxc -0.3975456E+01 3,-1 67 3 -1 3.365180 0.145720 -3.037531 Rho 0.2527963E+00 |GRAD(Rho)| 0.8732645E-08 GRAD(Rho)x 0.6117382E-08 GRAD(Rho)y -0.2189109E-08 GRAD(Rho)z -0.5834769E-08 Laplacian 0.9377254E+00 (-1/4)Del**2(Rho)) -0.2344314E+00 Diamond 0.3489126E+01 Metallicity 0.7427146E+01 Ellipticity 0.3854624E-02 Gb(Abramov) 0.4464802E+00 Vb(Abramov) -0.6585291E+00 Hb(Abramov) -0.2120489E+00 Ex_ueg -0.1180536E+00 Ec_ueg -0.1532817E-01 Delta_ex -0.1146430E+00 Delta_ec 0.2002768E-01 Delta_et -0.2760763E+00 Pxc 0.7701745E+01 Qxc -0.5724229E+01 3,-1 68 3 -1 3.046994 0.684262 1.819621 Rho 0.1280795E+00 |GRAD(Rho)| 0.1923385E-15 GRAD(Rho)x -0.6633136E-16 GRAD(Rho)y -0.1355388E-15 GRAD(Rho)z 0.1192622E-15 Laplacian 0.5364661E+00 (-1/4)Del**2(Rho)) -0.1341165E+00 Diamond 0.9055622E+00 Metallicity 0.4180261E+01 Ellipticity 0.1250264E-01 Gb(Abramov) 0.1828513E+00 Vb(Abramov) -0.2315862E+00 Hb(Abramov) -0.4873483E-01 Ex_ueg -0.4768235E-01 Ec_ueg -0.7055427E-02 Delta_ex -0.5551780E-01 Delta_ec 0.1428350E-01 Delta_et -0.1858802E+00 Pxc 0.6758252E+01 Qxc -0.3886848E+01 3,-1 69 3 -1 3.147028 1.035209 -1.831171 Rho 0.1935100E+00 |GRAD(Rho)| 0.1977078E-08 GRAD(Rho)x -0.8809711E-09 GRAD(Rho)y -0.1322462E-08 GRAD(Rho)z -0.1176359E-08 Laplacian 0.7234114E+00 (-1/4)Del**2(Rho)) -0.1808528E+00 Diamond 0.2009194E+01 Metallicity 0.6166901E+01 Ellipticity 0.5721702E-01 Gb(Abramov) 0.3064522E+00 Vb(Abramov) -0.4320515E+00 Hb(Abramov) -0.1255993E+00 Ex_ueg -0.8266527E-01 Ec_ueg -0.1128489E-01 Delta_ex -0.8292534E-01 Delta_ec 0.1741989E-01 Delta_et -0.2395925E+00 Pxc 0.7325308E+01 Qxc -0.4760384E+01 3,-1 70 3 +1 -2.077721 1.434282 0.996692 Rho 0.2862051E-01 |GRAD(Rho)| 0.5982757E-16 GRAD(Rho)x -0.4707404E-16 GRAD(Rho)y 0.3508439E-16 GRAD(Rho)z -0.1150909E-16 Laplacian 0.1103940E+00 (-1/4)Del**2(Rho)) -0.2759850E-01 Diamond 0.1574093E-01 Metallicity 0.1671591E+01 Ellipticity -0.3115459E+01 Gb(Abramov) 0.2608790E-01 Vb(Abramov) -0.2457730E-01 Hb(Abramov) 0.1510599E-02 Ex_ueg -0.6465789E-02 Ec_ueg -0.1272673E-02 Delta_ex -0.6969599E-02 Delta_ec 0.1605528E-02 Delta_et -0.1467800E-01 Pxc 0.5080478E+01 Qxc -0.4341002E+01 3,+1 71 3 -1 -2.909114 2.137035 0.885203 Rho 0.1633522E+00 |GRAD(Rho)| 0.3930246E-14 GRAD(Rho)x -0.3497596E-14 GRAD(Rho)y 0.1608414E-15 GRAD(Rho)z -0.1785437E-14 Laplacian 0.6380708E+00 (-1/4)Del**2(Rho)) -0.1595177E+00 Diamond 0.1442794E+01 Metallicity 0.5271721E+01 Ellipticity 0.4516939E-01 Gb(Abramov) 0.2465006E+00 Vb(Abramov) -0.3334835E+00 Hb(Abramov) -0.8698291E-01 Ex_ueg -0.6595053E-01 Ec_ueg -0.9303653E-02 Delta_ex -0.7007412E-01 Delta_ec 0.1600915E-01 Delta_et -0.2159444E+00 Pxc 0.7088670E+01 Qxc -0.4377131E+01 3,-1 72 3 +3 -1.795369 1.977177 1.884073 Rho 0.1244527E-01 |GRAD(Rho)| 0.1129710E-12 GRAD(Rho)x -0.3327636E-13 GRAD(Rho)y -0.1050831E-12 GRAD(Rho)z 0.2475187E-13 Laplacian 0.4997115E-01 (-1/4)Del**2(Rho)) -0.1249279E-01 Diamond 0.1170110E-02 Metallicity 0.9216541E+00 Ellipticity -0.7035245E+00 Gb(Abramov) 0.1024753E-01 Vb(Abramov) -0.8002272E-02 Hb(Abramov) 0.2245258E-02 Ex_ueg -0.2130056E-02 Ec_ueg -0.4801633E-03 Delta_ex -0.2222713E-02 Delta_ec 0.1891606E-03 Delta_et -0.1777151E-02 Pxc 0.4436108E+01 Qxc -0.1175040E+02 3,+3 73 3 -1 -3.063342 3.470807 0.177758 Rho 0.2549689E+00 |GRAD(Rho)| 0.6285125E-15 GRAD(Rho)x 0.5534852E-15 GRAD(Rho)y -0.2886146E-15 GRAD(Rho)z 0.7337338E-16 Laplacian 0.9260831E+00 (-1/4)Del**2(Rho)) -0.2315208E+00 Diamond 0.3506087E+01 Metallicity 0.7628546E+01 Ellipticity 0.2751063E-02 Gb(Abramov) 0.4487083E+00 Vb(Abramov) -0.6658959E+00 Hb(Abramov) -0.2171876E+00 Ex_ueg -0.1194083E+00 Ec_ueg -0.1548000E-01 Delta_ex -0.1135960E+00 Delta_ec 0.1994250E-01 Delta_et -0.2759706E+00 Pxc 0.7713716E+01 Qxc -0.5696179E+01 3,-1 74 3 -1 0.129549 -0.002244 2.947563 Rho 0.6402514E-02 |GRAD(Rho)| 0.5417413E-15 GRAD(Rho)x -0.7322035E-16 GRAD(Rho)y -0.6839326E-16 GRAD(Rho)z -0.5323953E-15 Laplacian 0.2523064E-01 (-1/4)Del**2(Rho)) -0.6307660E-02 Diamond 0.9611231E-03 Metallicity 0.6029331E+00 Ellipticity 0.1310046E+01 Gb(Abramov) 0.4838956E-02 Vb(Abramov) -0.3370252E-02 Hb(Abramov) 0.1468704E-02 Ex_ueg -0.8780497E-03 Ec_ueg -0.2077592E-03 Delta_ex -0.1410750E-02 Delta_ec 0.9620432E-03 Delta_et -0.5561012E-02 Pxc 0.4226286E+01 Qxc -0.1466411E+01 3,-1 75 3 -1 -0.463863 1.647129 1.830468 Rho 0.2934932E-01 |GRAD(Rho)| 0.1025792E-14 GRAD(Rho)x -0.6835449E-15 GRAD(Rho)y 0.6601006E-15 GRAD(Rho)z -0.3863707E-15 Laplacian 0.1098844E+00 (-1/4)Del**2(Rho)) -0.2747109E-01 Diamond 0.2606288E-01 Metallicity 0.1751219E+01 Ellipticity 0.1267237E+00 Gb(Abramov) 0.2633205E-01 Vb(Abramov) -0.2519300E-01 Hb(Abramov) 0.1139045E-02 Ex_ueg -0.6686247E-02 Ec_ueg -0.1310093E-02 Delta_ex -0.7848565E-02 Delta_ec 0.3138811E-02 Delta_et -0.2866223E-01 Pxc 0.5103642E+01 Qxc -0.2500490E+01 3,-1 76 3 -1 -0.826696 1.930410 3.078290 Rho 0.1378702E+00 |GRAD(Rho)| 0.3075365E-14 GRAD(Rho)x 0.2629909E-14 GRAD(Rho)y 0.1535467E-14 GRAD(Rho)z -0.4287071E-15 Laplacian 0.5205179E+00 (-1/4)Del**2(Rho)) -0.1301295E+00 Diamond 0.9592748E+00 Metallicity 0.4871115E+01 Ellipticity 0.2493153E-01 Gb(Abramov) 0.1923989E+00 Vb(Abramov) -0.2546684E+00 Hb(Abramov) -0.6226945E-01 Ex_ueg -0.5260324E-01 Ec_ueg -0.7671616E-02 Delta_ex -0.5482586E-01 Delta_ec 0.1360341E-01 Delta_et -0.1791149E+00 Pxc 0.6856865E+01 Qxc -0.4030303E+01 3,-1 77 3 +1 -1.013684 2.201326 1.518714 Rho 0.1752717E-01 |GRAD(Rho)| 0.1506895E-15 GRAD(Rho)x -0.1493128E-15 GRAD(Rho)y -0.1991644E-16 GRAD(Rho)z -0.4045774E-17 Laplacian 0.5782913E-01 (-1/4)Del**2(Rho)) -0.1445728E-01 Diamond 0.3329624E-02 Metallicity 0.1409244E+01 Ellipticity -0.1785440E+01 Gb(Abramov) 0.1303383E-01 Vb(Abramov) -0.1161037E-01 Hb(Abramov) 0.1423454E-02 Ex_ueg -0.3362541E-02 Ec_ueg -0.7203797E-03 Delta_ex -0.3046023E-02 Delta_ec 0.5725428E-03 Delta_et -0.4803282E-02 Pxc 0.4667734E+01 Qxc -0.5320167E+01 3,+1 78 3 +1 -0.895124 1.443016 2.121307 Rho 0.2463807E-01 |GRAD(Rho)| 0.8827107E-14 GRAD(Rho)x 0.3892265E-14 GRAD(Rho)y 0.5141925E-14 GRAD(Rho)z 0.6027329E-14 Laplacian 0.9226877E-01 (-1/4)Del**2(Rho)) -0.2306719E-01 Diamond 0.9560106E-02 Metallicity 0.1558008E+01 Ellipticity -0.2116098E+01 Gb(Abramov) 0.2136794E-01 Vb(Abramov) -0.1966869E-01 Hb(Abramov) 0.1699254E-02 Ex_ueg -0.5294936E-02 Ec_ueg -0.1070509E-02 Delta_ex -0.5465190E-02 Delta_ec 0.1117360E-02 Delta_et -0.9936557E-02 Pxc 0.4946185E+01 Qxc -0.4891162E+01 3,+1 79 3 -1 -0.653139 2.667770 -1.733564 Rho 0.1383858E+00 |GRAD(Rho)| 0.2364843E-15 GRAD(Rho)x -0.2161357E-15 GRAD(Rho)y -0.6783717E-16 GRAD(Rho)z 0.6788461E-16 Laplacian 0.5890013E+00 (-1/4)Del**2(Rho)) -0.1472503E+00 Diamond 0.1103585E+01 Metallicity 0.4331611E+01 Ellipticity 0.3165796E-01 Gb(Abramov) 0.2044721E+00 Vb(Abramov) -0.2616938E+00 Hb(Abramov) -0.5722174E-01 Ex_ueg -0.5286567E-01 Ec_ueg -0.7704235E-02 Delta_ex -0.6224204E-01 Delta_ec 0.1564114E-01 Delta_et -0.2065962E+00 Pxc 0.6861898E+01 Qxc -0.3979379E+01 3,-1 80 3 +3 -0.027619 2.406760 0.060571 Rho 0.4533409E-02 |GRAD(Rho)| 0.1292082E-16 GRAD(Rho)x 0.9917195E-17 GRAD(Rho)y -0.7194515E-17 GRAD(Rho)z 0.4103147E-17 Laplacian 0.1850248E-01 (-1/4)Del**2(Rho)) -0.4625620E-02 Diamond 0.1702938E-03 Metallicity 0.4624784E+00 Ellipticity -0.1864605E+00 Gb(Abramov) 0.3440288E-02 Vb(Abramov) -0.2254956E-02 Hb(Abramov) 0.1185332E-02 Ex_ueg -0.5541384E-03 Ec_ueg -0.1268891E-03 Delta_ex -0.6827791E-03 Delta_ec 0.1897488E-03 Delta_et -0.1160959E-02 Pxc 0.4367109E+01 Qxc -0.3598331E+01 3,+3 81 3 -1 1.809894 -1.866497 -1.097966 Rho 0.1308613E+00 |GRAD(Rho)| 0.1257732E-15 GRAD(Rho)x -0.7761532E-16 GRAD(Rho)y 0.4397795E-16 GRAD(Rho)z 0.8866063E-16 Laplacian 0.5448338E+00 (-1/4)Del**2(Rho)) -0.1362085E+00 Diamond 0.9465343E+00 Metallicity 0.4266134E+01 Ellipticity 0.2759165E-01 Gb(Abramov) 0.1876529E+00 Vb(Abramov) -0.2390973E+00 Hb(Abramov) -0.5144443E-01 Ex_ueg -0.4906819E-01 Ec_ueg -0.7229864E-02 Delta_ex -0.5670917E-01 Delta_ec 0.1449202E-01 Delta_et -0.1893746E+00 Pxc 0.6786876E+01 Qxc -0.3913132E+01 3,-1 82 3 +1 1.318755 2.218852 -1.046227 Rho 0.3355302E-01 |GRAD(Rho)| 0.1649882E-15 GRAD(Rho)x 0.3331880E-16 GRAD(Rho)y 0.1573190E-15 GRAD(Rho)z -0.3690129E-16 Laplacian 0.1369161E+00 (-1/4)Del**2(Rho)) -0.3422904E-01 Diamond 0.2665036E-01 Metallicity 0.1756755E+01 Ellipticity -0.5513470E+01 Gb(Abramov) 0.3284137E-01 Vb(Abramov) -0.3145369E-01 Hb(Abramov) 0.1387672E-02 Ex_ueg -0.7992708E-02 Ec_ueg -0.1528291E-02 Delta_ex -0.9202856E-02 Delta_ec 0.2295682E-02 Delta_et -0.2173492E-01 Pxc 0.5229835E+01 Qxc -0.4008768E+01 3,+1 83 3 -1 0.565581 2.789310 1.981237 Rho 0.1158064E+00 |GRAD(Rho)| 0.2524445E-15 GRAD(Rho)x -0.9797122E-16 GRAD(Rho)y -0.8904688E-16 GRAD(Rho)z 0.2149431E-15 Laplacian 0.4768499E+00 (-1/4)Del**2(Rho)) -0.1192125E+00 Diamond 0.7083960E+00 Metallicity 0.3976055E+01 Ellipticity 0.2199403E-01 Gb(Abramov) 0.1584742E+00 Vb(Abramov) -0.1977359E+00 Hb(Abramov) -0.3926173E-01 Ex_ueg -0.4168967E-01 Ec_ueg -0.6292117E-02 Delta_ex -0.4811074E-01 Delta_ec 0.1287980E-01 Delta_et -0.1645194E+00 Pxc 0.6625698E+01 Qxc -0.3735364E+01 3,-1 84 3 +1 1.833151 0.688631 0.573448 Rho 0.9182752E-02 |GRAD(Rho)| 0.2710204E-16 GRAD(Rho)x 0.2184509E-16 GRAD(Rho)y 0.1307671E-16 GRAD(Rho)z 0.9290442E-17 Laplacian 0.3707789E-01 (-1/4)Del**2(Rho)) -0.9269472E-02 Diamond 0.1039445E-02 Metallicity 0.7483756E+00 Ellipticity -0.1390093E+01 Gb(Abramov) 0.7335822E-02 Vb(Abramov) -0.5402172E-02 Hb(Abramov) 0.1933650E-02 Ex_ueg -0.1420198E-02 Ec_ueg -0.3311288E-03 Delta_ex -0.1703470E-02 Delta_ec 0.4881337E-03 Delta_et -0.3419702E-02 Pxc 0.4288958E+01 Qxc -0.3489761E+01 3,+1 85 3 +1 2.836121 -1.653289 1.018761 Rho 0.6236590E-02 |GRAD(Rho)| 0.1007333E-13 GRAD(Rho)x -0.9759324E-14 GRAD(Rho)y 0.2801754E-15 GRAD(Rho)z -0.2479741E-14 Laplacian 0.2568616E-01 (-1/4)Del**2(Rho)) -0.6421541E-02 Diamond 0.4949027E-03 Metallicity 0.5668819E+00 Ellipticity -0.1381318E+01 Gb(Abramov) 0.4887737E-02 Vb(Abramov) -0.3353932E-02 Hb(Abramov) 0.1533805E-02 Ex_ueg -0.8478415E-03 Ec_ueg -0.2005104E-03 Delta_ex -0.1118251E-02 Delta_ec 0.4242278E-03 Delta_et -0.2612333E-02 Pxc 0.4228416E+01 Qxc -0.2635968E+01 3,+1 86 3 +1 0.485166 -0.270116 2.890912 Rho 0.6130961E-02 |GRAD(Rho)| 0.2059979E-17 GRAD(Rho)x 0.2040995E-17 GRAD(Rho)y -0.2577363E-18 GRAD(Rho)z 0.1068883E-18 Laplacian 0.2325350E-01 (-1/4)Del**2(Rho)) -0.5813375E-02 Diamond 0.5293804E-03 Metallicity 0.6086100E+00 Ellipticity -0.1811464E+01 Gb(Abramov) 0.4465263E-02 Vb(Abramov) -0.3117151E-02 Hb(Abramov) 0.1348112E-02 Ex_ueg -0.8287492E-03 Ec_ueg -0.1959027E-03 Delta_ex -0.1073049E-02 Delta_ec 0.4997528E-03 Delta_et -0.2976466E-02 Pxc 0.4230413E+01 Qxc -0.2147159E+01 3,+1 87 3 -1 2.467985 -0.891511 2.940530 Rho 0.1004423E+00 |GRAD(Rho)| 0.1845719E-13 GRAD(Rho)x 0.1180741E-13 GRAD(Rho)y 0.1269019E-13 GRAD(Rho)z -0.6341302E-14 Laplacian 0.3908051E+00 (-1/4)Del**2(Rho)) -0.9770127E-01 Diamond 0.4946658E+00 Metallicity 0.3826902E+01 Ellipticity 0.2560071E-01 Gb(Abramov) 0.1274497E+00 Vb(Abramov) -0.1571982E+00 Hb(Abramov) -0.2974844E-01 Ex_ueg -0.3448317E-01 Ec_ueg -0.5351853E-02 Delta_ex -0.3822650E-01 Delta_ec 0.1106967E-01 Delta_et -0.1378532E+00 Pxc 0.6443222E+01 Qxc -0.3453264E+01 3,-1 88 3 +1 1.256250 -0.509045 -0.929921 Rho 0.1444718E-01 |GRAD(Rho)| 0.4596937E-16 GRAD(Rho)x -0.2181536E-16 GRAD(Rho)y 0.4045432E-16 GRAD(Rho)z 0.8490852E-18 Laplacian 0.5870239E-01 (-1/4)Del**2(Rho)) -0.1467560E-01 Diamond 0.2802132E-02 Metallicity 0.1005995E+01 Ellipticity -0.1451969E+01 Gb(Abramov) 0.1224433E-01 Vb(Abramov) -0.9813060E-02 Hb(Abramov) 0.2431269E-02 Ex_ueg -0.2598738E-02 Ec_ueg -0.5736860E-03 Delta_ex -0.2978753E-02 Delta_ec 0.6681153E-03 Delta_et -0.5304320E-02 Pxc 0.4529897E+01 Qxc -0.4458441E+01 3,+1 89 3 -1 3.690077 -0.633280 2.069709 Rho 0.2362440E+00 |GRAD(Rho)| 0.1362824E-12 GRAD(Rho)x -0.9737350E-13 GRAD(Rho)y 0.7502690E-13 GRAD(Rho)z 0.5884090E-13 Laplacian 0.8701787E+00 (-1/4)Del**2(Rho)) -0.2175447E+00 Diamond 0.3009927E+01 Metallicity 0.7149449E+01 Ellipticity 0.1726218E-01 Gb(Abramov) 0.4042505E+00 Vb(Abramov) -0.5909564E+00 Hb(Abramov) -0.1867059E+00 Ex_ueg -0.1078614E+00 Ec_ueg -0.1417986E-01 Delta_ex -0.1046503E+00 Delta_ec 0.1921792E-01 Delta_et -0.2656395E+00 Pxc 0.7606663E+01 Qxc -0.5445453E+01 3,-1 90 3 -1 2.064734 0.548101 2.796506 Rho 0.4840458E-01 |GRAD(Rho)| 0.1027829E-15 GRAD(Rho)x 0.5312167E-17 GRAD(Rho)y -0.9654714E-16 GRAD(Rho)z -0.3485329E-16 Laplacian 0.2049348E+00 (-1/4)Del**2(Rho)) -0.5123371E-01 Diamond 0.1057473E+00 Metallicity 0.2161763E+01 Ellipticity 0.1724590E-01 Gb(Abramov) 0.5261500E-01 Vb(Abramov) -0.5399629E-01 Hb(Abramov) -0.1381289E-02 Ex_ueg -0.1302868E-01 Ec_ueg -0.2326877E-02 Delta_ex -0.1701704E-01 Delta_ec 0.6617199E-02 Delta_et -0.6931829E-01 Pxc 0.5599213E+01 Qxc -0.2571637E+01 3,-1 91 3 -1 2.142785 -0.452389 1.737006 Rho 0.5488573E-01 |GRAD(Rho)| 0.1256559E-12 GRAD(Rho)x 0.9949752E-13 GRAD(Rho)y 0.2949325E-13 GRAD(Rho)z 0.7085059E-13 Laplacian 0.2166990E+00 (-1/4)Del**2(Rho)) -0.5417475E-01 Diamond 0.1277300E+00 Metallicity 0.2520705E+01 Ellipticity 0.1909397E-01 Gb(Abramov) 0.5887626E-01 Vb(Abramov) -0.6357778E-01 Hb(Abramov) -0.4701511E-02 Ex_ueg -0.1540509E-01 Ec_ueg -0.2686667E-02 Delta_ex -0.1837770E-01 Delta_ec 0.6658509E-02 Delta_et -0.7200559E-01 Pxc 0.5733905E+01 Qxc -0.2760033E+01 3,-1 92 3 -1 3.494569 -2.048802 0.962069 Rho 0.9175102E-02 |GRAD(Rho)| 0.1848340E-16 GRAD(Rho)x -0.7988004E-17 GRAD(Rho)y -0.1330902E-16 GRAD(Rho)z -0.1003484E-16 Laplacian 0.3879052E-01 (-1/4)Del**2(Rho)) -0.9697630E-02 Diamond 0.2905901E-02 Metallicity 0.7143412E+00 Ellipticity 0.1482345E+00 Gb(Abramov) 0.7619656E-02 Vb(Abramov) -0.5541682E-02 Hb(Abramov) 0.2077974E-02 Ex_ueg -0.1418621E-02 Ec_ueg -0.3307846E-03 Delta_ex -0.2533888E-02 Delta_ec 0.1853520E-02 Delta_et -0.1184059E-01 Pxc 0.4288653E+01 Qxc -0.1367068E+01 3,-1 93 3 -1 0.528110 0.426625 -0.294084 Rho 0.1389857E+00 |GRAD(Rho)| 0.3663316E-12 GRAD(Rho)x -0.1026748E-12 GRAD(Rho)y -0.2165674E-12 GRAD(Rho)z 0.2770474E-12 Laplacian 0.7491963E+00 (-1/4)Del**2(Rho)) -0.1872991E+00 Diamond 0.1692644E+01 Metallicity 0.3430053E+01 Ellipticity 0.1131486E-01 Gb(Abramov) 0.2319403E+00 Vb(Abramov) -0.2765816E+00 Hb(Abramov) -0.4464127E-01 Ex_ueg -0.5317143E-01 Ec_ueg -0.7742210E-02 Delta_ex -0.8235864E-01 Delta_ec 0.2541876E-01 Delta_et -0.3471120E+00 Pxc 0.6867734E+01 Qxc -0.3240073E+01 3,-1 94 3 +1 0.585346 0.580427 1.756022 Rho 0.8372856E-02 |GRAD(Rho)| 0.2307454E-16 GRAD(Rho)x -0.1756138E-16 GRAD(Rho)y -0.1471464E-16 GRAD(Rho)z -0.2740706E-17 Laplacian 0.3197646E-01 (-1/4)Del**2(Rho)) -0.7994116E-02 Diamond 0.8527804E-03 Metallicity 0.7439986E+00 Ellipticity -0.1500095E+01 Gb(Abramov) 0.6320679E-02 Vb(Abramov) -0.4647242E-02 Hb(Abramov) 0.1673437E-02 Ex_ueg -0.1255692E-02 Ec_ueg -0.2948286E-03 Delta_ex -0.1463890E-02 Delta_ec 0.4730529E-03 Delta_et -0.3192187E-02 Pxc 0.4259059E+01 Qxc -0.3094559E+01 3,+1 95 3 +1 -0.178349 0.259515 2.921870 Rho 0.6156126E-02 |GRAD(Rho)| 0.1216422E-15 GRAD(Rho)x -0.1170521E-15 GRAD(Rho)y -0.2116906E-16 GRAD(Rho)z -0.2544583E-16 Laplacian 0.2620609E-01 (-1/4)Del**2(Rho)) -0.6551523E-02 Diamond 0.6845143E-03 Metallicity 0.5437384E+00 Ellipticity -0.1871950E+01 Gb(Abramov) 0.4961401E-02 Vb(Abramov) -0.3371279E-02 Hb(Abramov) 0.1590122E-02 Ex_ueg -0.8332878E-03 Ec_ueg -0.1969999E-03 Delta_ex -0.1269938E-02 Delta_ec 0.6695013E-03 Delta_et -0.3930957E-02 Pxc 0.4229889E+01 Qxc -0.1896842E+01 3,+1 96 3 -1 0.403214 -2.783205 1.923543 Rho 0.1758459E+00 |GRAD(Rho)| 0.8652596E-16 GRAD(Rho)x -0.2199194E-16 GRAD(Rho)y -0.3282422E-16 GRAD(Rho)z 0.7697835E-16 Laplacian 0.6751648E+00 (-1/4)Del**2(Rho)) -0.1687912E+00 Diamond 0.1664465E+01 Metallicity 0.5633227E+01 Ellipticity 0.7219656E-01 Gb(Abramov) 0.2710007E+00 Vb(Abramov) -0.3732101E+00 Hb(Abramov) -0.1022095E+00 Ex_ueg -0.7276036E-01 Ec_ueg -0.1011808E-01 Delta_ex -0.7549448E-01 Delta_ec 0.1657211E-01 Delta_et -0.2253775E+00 Pxc 0.7191126E+01 Qxc -0.4555514E+01 3,-1 97 3 -1 0.840852 -2.882549 0.418593 Rho 0.1181588E+00 |GRAD(Rho)| 0.5156368E-15 GRAD(Rho)x -0.2371082E-15 GRAD(Rho)y -0.7603984E-16 GRAD(Rho)z 0.4515295E-15 Laplacian 0.4498362E+00 (-1/4)Del**2(Rho)) -0.1124591E+00 Diamond 0.6965455E+00 Metallicity 0.4358485E+01 Ellipticity 0.1295742E-01 Gb(Abramov) 0.1566646E+00 Vb(Abramov) -0.2008701E+00 Hb(Abramov) -0.4420550E-01 Ex_ueg -0.4282262E-01 Ec_ueg -0.6437612E-02 Delta_ex -0.4576585E-01 Delta_ec 0.1238505E-01 Delta_et -0.1592346E+00 Pxc 0.6651941E+01 Qxc -0.3695250E+01 3,-1 98 3 -1 1.831949 0.701157 -1.605593 Rho 0.4981821E-01 |GRAD(Rho)| 0.9332161E-16 GRAD(Rho)x -0.7535544E-16 GRAD(Rho)y -0.1247531E-16 GRAD(Rho)z 0.5361761E-16 Laplacian 0.1940625E+00 (-1/4)Del**2(Rho)) -0.4851561E-01 Diamond 0.9418876E-01 Metallicity 0.2395072E+01 Ellipticity 0.1137958E-01 Gb(Abramov) 0.5171014E-01 Vb(Abramov) -0.5490466E-01 Hb(Abramov) -0.3194523E-02 Ex_ueg -0.1353846E-01 Ec_ueg -0.2404828E-02 Delta_ex -0.1579883E-01 Delta_ec 0.5496275E-02 Delta_et -0.5782147E-01 Pxc 0.5629700E+01 Qxc -0.2874462E+01 3,-1 99 3 +3 1.173004 1.170645 1.237640 Rho 0.4833775E-02 |GRAD(Rho)| 0.1421176E-13 GRAD(Rho)x -0.1414511E-13 GRAD(Rho)y 0.8673099E-15 GRAD(Rho)z -0.1066724E-14 Laplacian 0.1853254E-01 (-1/4)Del**2(Rho)) -0.4633134E-02 Diamond 0.1226857E-03 Metallicity 0.5138335E+00 Ellipticity -0.2438197E+00 Gb(Abramov) 0.3485533E-02 Vb(Abramov) -0.2337931E-02 Hb(Abramov) 0.1147602E-02 Ex_ueg -0.6036247E-03 Ec_ueg -0.1397665E-03 Delta_ex -0.6334584E-03 Delta_ec 0.8011516E-04 Delta_et -0.6349747E-03 Pxc 0.4318808E+01 Qxc -0.7906848E+01 3,+3 100 3 -1 1.689124 1.833542 -0.409589 Rho 0.5364466E-01 |GRAD(Rho)| 0.7997525E-12 GRAD(Rho)x -0.4843814E-12 GRAD(Rho)y -0.5658974E-12 GRAD(Rho)z -0.2910993E-12 Laplacian 0.2064194E+00 (-1/4)Del**2(Rho)) -0.5160486E-01 Diamond 0.1113418E+00 Metallicity 0.2547261E+01 Ellipticity 0.2236846E-01 Gb(Abramov) 0.5631174E-01 Vb(Abramov) -0.6101862E-01 Hb(Abramov) -0.4706884E-02 Ex_ueg -0.1494240E-01 Ec_ueg -0.2617306E-02 Delta_ex -0.1714621E-01 Delta_ec 0.5880914E-02 Delta_et -0.6306381E-01 Pxc 0.5709077E+01 Qxc -0.2915570E+01 3,-1 101 3 -1 0.844425 1.881168 -2.927549 Rho 0.1110158E+00 |GRAD(Rho)| 0.1572039E-15 GRAD(Rho)x 0.1189438E-15 GRAD(Rho)y -0.1027756E-15 GRAD(Rho)z 0.1616139E-17 Laplacian 0.4289847E+00 (-1/4)Del**2(Rho)) -0.1072462E+00 Diamond 0.6130055E+00 Metallicity 0.4119196E+01 Ellipticity 0.3800440E-02 Gb(Abramov) 0.1451255E+00 Vb(Abramov) -0.1830047E+00 Hb(Abramov) -0.3787928E-01 Ex_ueg -0.3940620E-01 Ec_ueg -0.5997048E-02 Delta_ex -0.4295964E-01 Delta_ec 0.1189398E-01 Delta_et -0.1510435E+00 Pxc 0.6570934E+01 Qxc -0.3611880E+01 3,-1 102 3 -1 2.157557 -2.824881 -0.100490 Rho 0.2504077E+00 |GRAD(Rho)| 0.4395420E-14 GRAD(Rho)x -0.1323919E-14 GRAD(Rho)y -0.1910961E-14 GRAD(Rho)z -0.3730306E-14 Laplacian 0.9727895E+00 (-1/4)Del**2(Rho)) -0.2431974E+00 Diamond 0.3562148E+01 Metallicity 0.7047045E+01 Ellipticity 0.7610720E-02 Gb(Abramov) 0.4477687E+00 Vb(Abramov) -0.6523401E+00 Hb(Abramov) -0.2045714E+00 Ex_ueg -0.1165687E+00 Ec_ueg -0.1516153E-01 Delta_ex -0.1185509E+00 Delta_ec 0.2069074E-01 Delta_et -0.2844888E+00 Pxc 0.7688451E+01 Qxc -0.5729660E+01 3,-1 103 3 -1 -1.634326 1.838480 0.647142 Rho 0.3772389E-01 |GRAD(Rho)| 0.3734342E-16 GRAD(Rho)x 0.3630690E-16 GRAD(Rho)y -0.4864087E-18 GRAD(Rho)z -0.8723698E-17 Laplacian 0.1403761E+00 (-1/4)Del**2(Rho)) -0.3509403E-01 Diamond 0.4619278E-01 Metallicity 0.2082959E+01 Ellipticity 0.7848182E-01 Gb(Abramov) 0.3557926E-01 Vb(Abramov) -0.3606449E-01 Hb(Abramov) -0.4852271E-03 Ex_ueg -0.9344162E-02 Ec_ueg -0.1748479E-02 Delta_ex -0.1062550E-01 Delta_ec 0.3930439E-02 Delta_et -0.3842747E-01 Pxc 0.5344167E+01 Qxc -0.2703388E+01 3,-1 104 3 -1 0.200870 -2.953426 3.409415 Rho 0.2533784E+00 |GRAD(Rho)| 0.4583724E-14 GRAD(Rho)x 0.9981978E-15 GRAD(Rho)y 0.3547835E-14 GRAD(Rho)z -0.2725251E-14 Laplacian 0.9313667E+00 (-1/4)Del**2(Rho)) -0.2328417E+00 Diamond 0.3487390E+01 Metallicity 0.7506576E+01 Ellipticity 0.3062908E-02 Gb(Abramov) 0.4465351E+00 Vb(Abramov) -0.6602285E+00 Hb(Abramov) -0.2136934E+00 Ex_ueg -0.1184162E+00 Ec_ueg -0.1536882E-01 Delta_ex -0.1139956E+00 Delta_ec 0.1998665E-01 Delta_et -0.2760415E+00 Pxc 0.7704964E+01 Qxc -0.5703588E+01 3,-1 105 3 -1 -0.366966 -1.661937 2.849675 Rho 0.1774406E+00 |GRAD(Rho)| 0.8870624E-14 GRAD(Rho)x 0.6858880E-14 GRAD(Rho)y -0.5617143E-14 GRAD(Rho)z -0.3023975E-15 Laplacian 0.7441893E+00 (-1/4)Del**2(Rho)) -0.1860473E+00 Diamond 0.1828428E+01 Metallicity 0.5188216E+01 Ellipticity 0.1917745E-01 Gb(Abramov) 0.2849072E+00 Vb(Abramov) -0.3837670E+00 Hb(Abramov) -0.9885983E-01 Ex_ueg -0.7364145E-01 Ec_ueg -0.1022268E-01 Delta_ex -0.8319250E-01 Delta_ec 0.1785094E-01 Delta_et -0.2419311E+00 Pxc 0.7203733E+01 Qxc -0.4660398E+01 3,-1 106 3 -1 1.250225 -1.914647 3.107131 Rho 0.1851939E+00 |GRAD(Rho)| 0.2399010E-15 GRAD(Rho)x 0.1896812E-15 GRAD(Rho)y 0.8424251E-16 GRAD(Rho)z 0.1203193E-15 Laplacian 0.6926063E+00 (-1/4)Del**2(Rho)) -0.1731516E+00 Diamond 0.1822139E+01 Metallicity 0.5986476E+01 Ellipticity 0.5993616E-01 Gb(Abramov) 0.2881957E+00 Vb(Abramov) -0.4032397E+00 Hb(Abramov) -0.1150441E+00 Ex_ueg -0.7796278E-01 Ec_ueg -0.1073335E-01 Delta_ex -0.7849807E-01 Delta_ec 0.1683889E-01 Delta_et -0.2304870E+00 Pxc 0.7263604E+01 Qxc -0.4661712E+01 3,-1 107 3 +3 0.112877 0.066155 2.293881 Rho 0.5178452E-02 |GRAD(Rho)| 0.3233986E-17 GRAD(Rho)x -0.1575006E-17 GRAD(Rho)y 0.2626276E-18 GRAD(Rho)z -0.2812303E-17 Laplacian 0.2098677E-01 (-1/4)Del**2(Rho)) -0.5246692E-02 Diamond 0.1942134E-03 Metallicity 0.5089411E+00 Ellipticity -0.3939681E+00 Gb(Abramov) 0.3942837E-02 Vb(Abramov) -0.2638983E-02 Hb(Abramov) 0.1303854E-02 Ex_ueg -0.6616855E-03 Ec_ueg -0.1546004E-03 Delta_ex -0.7680168E-03 Delta_ec 0.1564314E-03 Delta_et -0.1061664E-02 Pxc 0.4279974E+01 Qxc -0.4909608E+01 3,+3 108 3 -1 -3.433100 -1.638345 1.086643 Rho 0.3319974E+00 |GRAD(Rho)| 0.5356760E-15 GRAD(Rho)x -0.1379834E-15 GRAD(Rho)y -0.5175964E-15 GRAD(Rho)z -0.1816568E-17 Laplacian -0.1767019E+01 (-1/4)Del**2(Rho)) 0.4417548E+00 Diamond 0.6338425E+01 Metallicity -0.6207685E+01 Ellipticity 0.3545023E-02 Gb(Abramov) 0.1625426E+00 Vb(Abramov) -0.7668399E+00 Hb(Abramov) -0.6042973E+00 Ex_ueg -0.1697845E+00 Ec_ueg -0.2103131E-01 Delta_ex 0.1789234E+00 Delta_ec 0.6093815E-01 Delta_et -0.1471207E+01 Pxc 0.8072939E+01 Qxc 0.2936147E+01 3,-1 109 3 -1 -1.911303 3.266747 1.114801 Rho 0.2164224E+00 |GRAD(Rho)| 0.1017730E-14 GRAD(Rho)x 0.2530528E-15 GRAD(Rho)y 0.3914512E-15 GRAD(Rho)z 0.9047125E-15 Laplacian 0.7931954E+00 (-1/4)Del**2(Rho)) -0.1982989E+00 Diamond 0.2518308E+01 Metallicity 0.6777509E+01 Ellipticity 0.4823040E-01 Gb(Abramov) 0.3561946E+00 Vb(Abramov) -0.5140904E+00 Hb(Abramov) -0.1578958E+00 Ex_ueg -0.9596689E-01 Ec_ueg -0.1282451E-01 Delta_ex -0.9354706E-01 Delta_ec 0.1850416E-01 Delta_et -0.2567948E+00 Pxc 0.7483084E+01 Qxc -0.5055462E+01 3,-1 110 3 -1 -0.513123 1.596700 -2.665454 Rho 0.1552514E+00 |GRAD(Rho)| 0.2060325E-13 GRAD(Rho)x 0.1961552E-13 GRAD(Rho)y -0.4085274E-15 GRAD(Rho)z -0.6289545E-14 Laplacian 0.5948448E+00 (-1/4)Del**2(Rho)) -0.1487112E+00 Diamond 0.1287007E+01 Metallicity 0.5195200E+01 Ellipticity 0.1246378E+00 Gb(Abramov) 0.2279049E+00 Vb(Abramov) -0.3070985E+00 Hb(Abramov) -0.7919367E-01 Ex_ueg -0.6162628E-01 Ec_ueg -0.8780526E-02 Delta_ex -0.6471661E-01 Delta_ec 0.1548482E-01 Delta_et -0.2083653E+00 Pxc 0.7018518E+01 Qxc -0.4179358E+01 3,-1 111 3 +1 2.250764 1.443579 -0.990909 Rho 0.2779568E-01 |GRAD(Rho)| 0.4845380E-14 GRAD(Rho)x 0.1528168E-14 GRAD(Rho)y 0.3953540E-14 GRAD(Rho)z 0.2347750E-14 Laplacian 0.1037967E+00 (-1/4)Del**2(Rho)) -0.2594916E-01 Diamond 0.1393404E-01 Metallicity 0.1693267E+01 Ellipticity -0.2955586E+01 Gb(Abramov) 0.2462259E-01 Vb(Abramov) -0.2329601E-01 Hb(Abramov) 0.1326579E-02 Ex_ueg -0.6218536E-02 Ec_ueg -0.1230477E-02 Delta_ex -0.6474229E-02 Delta_ec 0.1462486E-02 Delta_et -0.1329131E-01 Pxc 0.5053761E+01 Qxc -0.4426866E+01 3,+1 112 3 -1 2.450404 -0.509176 -2.016120 Rho 0.1577948E+00 |GRAD(Rho)| 0.1706595E-15 GRAD(Rho)x -0.1386424E-16 GRAD(Rho)y -0.1463673E-15 GRAD(Rho)z 0.8665486E-16 Laplacian 0.6636744E+00 (-1/4)Del**2(Rho)) -0.1659186E+00 Diamond 0.1420514E+01 Metallicity 0.4784235E+01 Ellipticity 0.4779021E-01 Gb(Abramov) 0.2429113E+00 Vb(Abramov) -0.3199041E+00 Hb(Abramov) -0.7699274E-01 Ex_ueg -0.6297603E-01 Ec_ueg -0.8944345E-02 Delta_ex -0.7208661E-01 Delta_ec 0.1648059E-01 Delta_et -0.2205285E+00 Pxc 0.7040876E+01 Qxc -0.4374031E+01 3,-1 113 3 -1 3.027482 3.403088 0.144627 Rho 0.2542348E+00 |GRAD(Rho)| 0.9323325E-14 GRAD(Rho)x -0.6271567E-14 GRAD(Rho)y -0.6817463E-14 GRAD(Rho)z -0.1055471E-14 Laplacian 0.9370048E+00 (-1/4)Del**2(Rho)) -0.2342512E+00 Diamond 0.3522517E+01 Metallicity 0.7503486E+01 Ellipticity 0.3257222E-02 Gb(Abramov) 0.4491176E+00 Vb(Abramov) -0.6639839E+00 Hb(Abramov) -0.2148664E+00 Ex_ueg -0.1189502E+00 Ec_ueg -0.1542867E-01 Delta_ex -0.1147863E+00 Delta_ec 0.2008444E-01 Delta_et -0.2773921E+00 Pxc 0.7709684E+01 Qxc -0.5715186E+01 3,-1 114 3 -1 2.985975 2.109920 -0.692018 Rho 0.9678018E-01 |GRAD(Rho)| 0.3967703E-15 GRAD(Rho)x -0.1826508E-15 GRAD(Rho)y 0.2418347E-15 GRAD(Rho)z 0.2560886E-15 Laplacian 0.3803020E+00 (-1/4)Del**2(Rho)) -0.9507551E-01 Diamond 0.4570066E+00 Metallicity 0.3696538E+01 Ellipticity 0.1010850E-01 Gb(Abramov) 0.1219587E+00 Vb(Abramov) -0.1488419E+00 Hb(Abramov) -0.2688321E-01 Ex_ueg -0.3281711E-01 Ec_ueg -0.5130423E-02 Delta_ex -0.3682237E-01 Delta_ec 0.1075554E-01 Delta_et -0.1328175E+00 Pxc 0.6396570E+01 Qxc -0.3423573E+01 3,-1 115 3 -1 -1.669766 0.495649 1.595357 Rho 0.6506123E-01 |GRAD(Rho)| 0.1581381E-15 GRAD(Rho)x 0.1357819E-15 GRAD(Rho)y 0.2582900E-16 GRAD(Rho)z -0.7683605E-16 Laplacian 0.2568701E+00 (-1/4)Del**2(Rho)) -0.6421753E-01 Diamond 0.1837506E+00 Metallicity 0.2823384E+01 Ellipticity 0.1618975E-01 Gb(Abramov) 0.7303015E-01 Vb(Abramov) -0.8184277E-01 Hb(Abramov) -0.8812618E-02 Ex_ueg -0.1932627E-01 Ec_ueg -0.3262922E-02 Delta_ex -0.2253104E-01 Delta_ec 0.7502286E-02 Delta_et -0.8453734E-01 Pxc 0.5922995E+01 Qxc -0.3003223E+01 3,-1 116 3 -1 -1.442561 0.905450 -3.432527 Rho 0.3313090E+00 |GRAD(Rho)| 0.3186536E-15 GRAD(Rho)x 0.1921842E-15 GRAD(Rho)y -0.1052884E-15 GRAD(Rho)z -0.2313433E-15 Laplacian -0.1753891E+01 (-1/4)Del**2(Rho)) 0.4384727E+00 Diamond 0.6284473E+01 Metallicity -0.6232553E+01 Ellipticity 0.2461923E-02 Gb(Abramov) 0.1631523E+00 Vb(Abramov) -0.7647773E+00 Hb(Abramov) -0.6016250E+00 Ex_ueg -0.1693152E+00 Ec_ueg -0.2098023E-01 Delta_ex 0.1774197E+00 Delta_ec 0.6053913E-01 Delta_et -0.1460127E+01 Pxc 0.8070227E+01 Qxc 0.2930662E+01 3,-1 117 3 -1 -0.168515 2.996732 -3.144941 Rho 0.2585386E+00 |GRAD(Rho)| 0.1002390E-07 GRAD(Rho)x -0.2311481E-08 GRAD(Rho)y 0.6229089E-08 GRAD(Rho)z -0.7505601E-08 Laplacian 0.9713074E+00 (-1/4)Del**2(Rho)) -0.2428268E+00 Diamond 0.3723881E+01 Metallicity 0.7443869E+01 Ellipticity 0.4771533E-02 Gb(Abramov) 0.4631464E+00 Vb(Abramov) -0.6834660E+00 Hb(Abramov) -0.2203196E+00 Ex_ueg -0.1216425E+00 Ec_ueg -0.1573004E-01 Delta_ex -0.1195058E+00 Delta_ec 0.2069345E-01 Delta_et -0.2857560E+00 Pxc 0.7733138E+01 Qxc -0.5775055E+01 3,-1 118 3 -1 0.151335 3.059343 3.459786 Rho 0.2411454E+00 |GRAD(Rho)| 0.5603337E-15 GRAD(Rho)x -0.8157266E-16 GRAD(Rho)y -0.2786942E-15 GRAD(Rho)z -0.4792174E-15 Laplacian 0.8484584E+00 (-1/4)Del**2(Rho)) -0.2121146E+00 Diamond 0.3038661E+01 Metallicity 0.7587771E+01 Ellipticity 0.5845948E-02 Gb(Abramov) 0.4096559E+00 Vb(Abramov) -0.6071972E+00 Hb(Abramov) -0.1975413E+00 Ex_ueg -0.1108554E+00 Ec_ueg -0.1451833E-01 Delta_ex -0.1027479E+00 Delta_ec 0.1891179E-01 Delta_et -0.2628697E+00 Pxc 0.7635552E+01 Qxc -0.5433006E+01 3,-1 119 3 -1 2.080086 0.936622 -2.931161 Rho 0.1838950E+00 |GRAD(Rho)| 0.2242594E-15 GRAD(Rho)x 0.2553296E-16 GRAD(Rho)y 0.1865370E-15 GRAD(Rho)z -0.1218372E-15 Laplacian 0.6952450E+00 (-1/4)Del**2(Rho)) -0.1738112E+00 Diamond 0.1816616E+01 Metallicity 0.5894203E+01 Ellipticity 0.5764451E-01 Gb(Abramov) 0.2866206E+00 Vb(Abramov) -0.3994300E+00 Hb(Abramov) -0.1128094E+00 Ex_ueg -0.7723453E-01 Ec_ueg -0.1064755E-01 Delta_ex -0.7867979E-01 Delta_ec 0.1697425E-01 Delta_et -0.2322911E+00 Pxc 0.7253735E+01 Qxc -0.4635244E+01 3,-1 120 3 -1 3.445181 0.219607 3.221734 Rho 0.2328924E+00 |GRAD(Rho)| 0.2915888E-15 GRAD(Rho)x 0.1887054E-15 GRAD(Rho)y 0.6559423E-16 GRAD(Rho)z -0.2123952E-15 Laplacian 0.8553789E+00 (-1/4)Del**2(Rho)) -0.2138447E+00 Diamond 0.2913005E+01 Metallicity 0.7101994E+01 Ellipticity 0.2505996E-01 Gb(Abramov) 0.3956838E+00 Vb(Abramov) -0.5775229E+00 Hb(Abramov) -0.1818391E+00 Ex_ueg -0.1058260E+00 Ec_ueg -0.1394917E-01 Delta_ex -0.1025140E+00 Delta_ec 0.1901720E-01 Delta_et -0.2629214E+00 Pxc 0.7586541E+01 Qxc -0.5390595E+01 3,-1 121 3 -1 0.639351 1.754686 2.959458 Rho 0.2077904E+00 |GRAD(Rho)| 0.1736558E-15 GRAD(Rho)x 0.7340049E-16 GRAD(Rho)y 0.1309174E-15 GRAD(Rho)z -0.8734604E-16 Laplacian 0.8274111E+00 (-1/4)Del**2(Rho)) -0.2068528E+00 Diamond 0.2425236E+01 Metallicity 0.6071105E+01 Ellipticity 0.2315358E-01 Gb(Abramov) 0.3472060E+00 Vb(Abramov) -0.4875593E+00 Hb(Abramov) -0.1403532E+00 Ex_ueg -0.9089761E-01 Ec_ueg -0.1224105E-01 Delta_ex -0.9607764E-01 Delta_ec 0.1864336E-01 Delta_et -0.2548038E+00 Pxc 0.7425641E+01 Qxc -0.5153450E+01 3,-1 122 3 -1 -1.795554 2.869876 -0.409423 Rho 0.1588260E+00 |GRAD(Rho)| 0.2137313E-11 GRAD(Rho)x 0.1279878E-11 GRAD(Rho)y 0.2461895E-13 GRAD(Rho)z -0.1711553E-11 Laplacian 0.6827695E+00 (-1/4)Del**2(Rho)) -0.1706924E+00 Diamond 0.1480947E+01 Metallicity 0.4701195E+01 Ellipticity 0.1978970E-01 Gb(Abramov) 0.2475379E+00 Vb(Abramov) -0.3243835E+00 Hb(Abramov) -0.7684556E-01 Ex_ueg -0.6352535E-01 Ec_ueg -0.9010876E-02 Delta_ex -0.7435519E-01 Delta_ec 0.1706003E-01 Delta_et -0.2288080E+00 Pxc 0.7049853E+01 Qxc -0.4358445E+01 3,-1 123 3 -1 -3.168413 -0.102667 2.955143 Rho 0.2573218E+00 |GRAD(Rho)| 0.3678041E-13 GRAD(Rho)x 0.2462906E-13 GRAD(Rho)y 0.5326414E-14 GRAD(Rho)z -0.2679248E-13 Laplacian 0.9843485E+00 (-1/4)Del**2(Rho)) -0.2460871E+00 Diamond 0.3741875E+01 Metallicity 0.7287722E+01 Ellipticity 0.5187017E-02 Gb(Abramov) 0.4629605E+00 Vb(Abramov) -0.6798339E+00 Hb(Abramov) -0.2168734E+00 Ex_ueg -0.1208798E+00 Ec_ueg -0.1564473E-01 Delta_ex -0.1209082E+00 Delta_ec 0.2090998E-01 Delta_et -0.2882869E+00 Pxc 0.7726552E+01 Qxc -0.5782320E+01 3,-1 124 3 -1 1.067044 -3.262551 -1.077449 Rho 0.1743042E+00 |GRAD(Rho)| 0.8995147E-15 GRAD(Rho)x -0.1539296E-15 GRAD(Rho)y -0.3399245E-15 GRAD(Rho)z -0.8184642E-15 Laplacian 0.6900720E+00 (-1/4)Del**2(Rho)) -0.1725180E+00 Diamond 0.1704768E+01 Metallicity 0.5431231E+01 Ellipticity 0.1150136E+00 Gb(Abramov) 0.2711762E+00 Vb(Abramov) -0.3698344E+00 Hb(Abramov) -0.9865819E-01 Ex_ueg -0.7191101E-01 Ec_ueg -0.1001708E-01 Delta_ex -0.7716625E-01 Delta_ec 0.1728910E-01 Delta_et -0.2357799E+00 Pxc 0.7178838E+01 Qxc -0.4463290E+01 3,-1 125 3 -1 2.763424 2.003830 0.682997 Rho 0.1554331E+00 |GRAD(Rho)| 0.6245182E-12 GRAD(Rho)x 0.2161919E-12 GRAD(Rho)y -0.4308039E-12 GRAD(Rho)z 0.3971047E-12 Laplacian 0.6664200E+00 (-1/4)Del**2(Rho)) -0.1666050E+00 Diamond 0.1409301E+01 Metallicity 0.4646269E+01 Ellipticity 0.3958786E-02 Gb(Abramov) 0.2400853E+00 Vb(Abramov) -0.3135656E+00 Hb(Abramov) -0.7348028E-01 Ex_ueg -0.6172244E-01 Ec_ueg -0.8792214E-02 Delta_ex -0.7219586E-01 Delta_ec 0.1675630E-01 Delta_et -0.2241349E+00 Pxc 0.7020126E+01 Qxc -0.4308580E+01 3,-1 126 3 -1 -2.947446 0.867834 1.790477 Rho 0.1336321E+00 |GRAD(Rho)| 0.3754822E-15 GRAD(Rho)x 0.8344969E-16 GRAD(Rho)y -0.1949531E-15 GRAD(Rho)z 0.3098650E-15 Laplacian 0.5140232E+00 (-1/4)Del**2(Rho)) -0.1285058E+00 Diamond 0.9234978E+00 Metallicity 0.4682545E+01 Ellipticity 0.2268352E-01 Gb(Abramov) 0.1859596E+00 Vb(Abramov) -0.2434133E+00 Hb(Abramov) -0.5745376E-01 Ex_ueg -0.5045833E-01 Ec_ueg -0.7404118E-02 Delta_ex -0.5386274E-01 Delta_ec 0.1376460E-01 Delta_et -0.1807902E+00 Pxc 0.6814901E+01 Qxc -0.3913135E+01 3,-1 127 3 -1 1.199019 -4.501727 -1.741863 Rho 0.3284942E+00 |GRAD(Rho)| 0.1303940E-14 GRAD(Rho)x 0.1127579E-14 GRAD(Rho)y -0.6525804E-15 GRAD(Rho)z -0.5444018E-16 Laplacian -0.1816514E+01 (-1/4)Del**2(Rho)) 0.4541284E+00 Diamond 0.6437798E+01 Metallicity -0.5932723E+01 Ellipticity 0.4696433E-02 Gb(Abramov) 0.1462841E+00 Vb(Abramov) -0.7466965E+00 Hb(Abramov) -0.6004125E+00 Ex_ueg -0.1674000E+00 Ec_ueg -0.2077167E-01 Delta_ex 0.1831596E+00 Delta_ec 0.6266865E-01 Delta_et -0.1506326E+01 Pxc 0.8059051E+01 Qxc 0.2922668E+01 3,-1 128 3 -1 0.531672 1.692789 -1.619597 Rho 0.5815817E-01 |GRAD(Rho)| 0.2596390E-13 GRAD(Rho)x 0.1843186E-13 GRAD(Rho)y 0.5228654E-14 GRAD(Rho)z 0.1752289E-13 Laplacian 0.2280715E+00 (-1/4)Del**2(Rho)) -0.5701788E-01 Diamond 0.1389593E+00 Metallicity 0.2637708E+01 Ellipticity 0.9503419E-02 Gb(Abramov) 0.6307800E-01 Vb(Abramov) -0.6913813E-01 Hb(Abramov) -0.6060122E-02 Ex_ueg -0.1664176E-01 Ec_ueg -0.2870555E-02 Delta_ex -0.1939868E-01 Delta_ec 0.6597242E-02 Delta_et -0.7225045E-01 Pxc 0.5797403E+01 Qxc -0.2940423E+01 3,-1 129 3 -1 0.647477 -0.319505 0.511218 Rho 0.1285855E+00 |GRAD(Rho)| 0.1706681E-15 GRAD(Rho)x -0.1050422E-15 GRAD(Rho)y -0.1279089E-15 GRAD(Rho)z 0.4162993E-16 Laplacian 0.6367457E+00 (-1/4)Del**2(Rho)) -0.1591864E+00 Diamond 0.1261640E+01 Metallicity 0.3545145E+01 Ellipticity 0.1178468E-01 Gb(Abramov) 0.2001808E+00 Vb(Abramov) -0.2411751E+00 Hb(Abramov) -0.4099435E-01 Ex_ueg -0.4793373E-01 Ec_ueg -0.7087123E-02 Delta_ex -0.6818060E-01 Delta_ec 0.2090593E-01 Delta_et -0.2794419E+00 Pxc 0.6763496E+01 Qxc -0.3261304E+01 3,-1 130 3 -1 -0.278491 0.369005 0.442463 Rho 0.1439068E+00 |GRAD(Rho)| 0.1742072E-15 GRAD(Rho)x -0.1291272E-15 GRAD(Rho)y 0.6848236E-16 GRAD(Rho)z 0.9478648E-16 Laplacian 0.7881579E+00 (-1/4)Del**2(Rho)) -0.1970395E+00 Diamond 0.1832599E+01 Metallicity 0.3455166E+01 Ellipticity 0.3114542E-01 Gb(Abramov) 0.2448270E+00 Vb(Abramov) -0.2926145E+00 Hb(Abramov) -0.4778753E-01 Ex_ueg -0.5569637E-01 Ec_ueg -0.8054611E-02 Delta_ex -0.8707985E-01 Delta_ec 0.2608649E-01 Delta_et -0.3579857E+00 Pxc 0.6914843E+01 Qxc -0.3338121E+01 3,-1 131 3 -1 -0.010700 -0.555043 -0.232867 Rho 0.1455677E+00 |GRAD(Rho)| 0.2297140E-12 GRAD(Rho)x 0.7277709E-13 GRAD(Rho)y 0.1866402E-12 GRAD(Rho)z 0.1124165E-12 Laplacian 0.7793976E+00 (-1/4)Del**2(Rho)) -0.1948494E+00 Diamond 0.1803691E+01 Metallicity 0.3561467E+01 Ellipticity 0.2413504E-01 Gb(Abramov) 0.2455579E+00 Vb(Abramov) -0.2962664E+00 Hb(Abramov) -0.5070848E-01 Ex_ueg -0.5655507E-01 Ec_ueg -0.8160386E-02 Delta_ex -0.8599066E-01 Delta_ec 0.2510780E-01 Delta_et -0.3442652E+00 Pxc 0.6930441E+01 Qxc -0.3424858E+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 58 105 106 96 104 102 92 128 110 79 117 101 62 75 118 121 83 76 52 57 55 81 124 97 113 100 125 64 114 66 73 103 122 71 109 115 49 50 126 47 123 91 120 68 90 89 87 98 112 67 69 119 129 46 131 93 130 108 74 116 127 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 15 16 17 22 23 28 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 13 14 18 28 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 36 36 36 43 24 42 44 2.450743 1.841695 1.842151 1.859480 1.722815 1.727488 2.888469 2.319317 1.916563 1.938811 1.714847 2.043167 1.935783 2.607899 1.715753 1.765047 1.991292 1.935580 2.204941 2.313873 2.026614 1.963180 1.861552 2.018927 1.722073 2.356041 1.895118 1.868978 2.095877 1.969129 1.720602 2.504249 1.883681 1.888483 1.781859 2.271439 1.911495 2.004758 1.969477 1.951485 1.716254 2.316253 1.728554 1.946569 2.344035 1.722329 2.057295 2.387394 1.889056 1.723539 1.824763 1.844192 1.688915 3.091794 1.638761 1.650238 1.635599 0.980314 3.181406 0.980696 0.982292 2.451420 1.841886 1.842582 1.859811 1.722822 1.727960 2.894018 2.320008 1.917397 1.939032 1.714855 2.044002 1.936490 2.608176 1.715783 1.765260 1.991780 1.936221 2.206437 2.314289 2.027628 1.963619 1.862885 2.019641 1.722089 2.356642 1.895457 1.869483 2.096831 1.969751 1.720615 2.504739 1.883904 1.888995 1.782052 2.272227 1.912461 2.004959 1.970230 1.952277 1.716259 2.316956 1.728595 1.947023 2.344465 1.722350 2.058286 2.387981 1.889343 1.723549 1.825194 1.844553 1.689177 3.106394 1.638784 1.650255 1.635639 0.980551 3.191812 0.980938 0.982559 27 24 23 23 23 24 31 27 23 23 20 24 23 29 23 23 24 27 25 27 24 23 23 24 21 27 23 23 26 23 24 29 23 23 23 27 24 24 23 27 22 27 23 23 27 23 25 27 23 21 23 22 21 33 21 24 21 20 35 19 20 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 Mo W W W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H H 2.5305 -0.6782 2.5435 2.3453 2.4722 2.5144 2.5358 -0.7124 -0.7205 2.5366 2.2997 2.5449 -1.1550 -0.9429 -1.1857 -1.1418 -0.7025 -0.9787 -0.6713 -0.9328 -0.6563 -0.8194 -0.7156 -0.9686 -0.9819 -0.6990 -0.9294 -0.6777 -0.6512 -0.7232 -0.9178 -0.9481 -0.9373 -0.9325 -0.9211 2.2166 -0.6939 -0.8633 -0.9420 -0.9504 -0.7240 0.3144 0.3077 0.3132 2.0741 1.9824 2.1015 1.9498 2.1446 2.0912 2.0713 1.9779 1.9796 2.1038 1.9958 2.0716 1.9085 1.9252 1.8943 1.8940 1.8872 1.9319 1.9823 1.9375 1.9882 1.9717 1.8872 1.9316 1.9299 1.9802 1.9403 1.8832 1.9853 1.9777 1.9562 1.9497 1.9512 1.9529 1.9527 2.3448 1.9796 1.9639 1.9501 1.9494 1.9798 0.5850 0.5921 0.5903 6.0955 4.6557 6.0985 6.0728 6.1279 6.0856 6.0834 4.6955 4.7013 6.1077 6.0572 6.0807 5.2148 4.9830 5.2611 5.2210 4.7816 5.0163 4.6550 4.9659 4.6319 4.8156 4.7946 5.0053 5.0222 4.6780 4.9586 4.7615 4.6298 4.7064 4.9242 4.9625 4.9518 4.9423 4.9368 6.8374 4.6736 4.8613 4.9554 4.9684 4.7048 0.1005 0.1002 0.0966 3.2725 0.0401 3.2275 3.6320 3.2258 3.2799 3.2826 0.0391 0.0396 3.2225 3.6473 3.2754 0.0316 0.0347 0.0303 0.0268 0.0337 0.0305 0.0341 0.0294 0.0362 0.0321 0.0338 0.0317 0.0297 0.0408 0.0306 0.0331 0.0360 0.0391 0.0374 0.0359 0.0343 0.0373 0.0316 0.6013 0.0407 0.0382 0.0366 0.0326 0.0394 0.0000 0.0000 0.0000 14.0273 0.0000 14.0290 0.0000 14.0294 14.0289 14.0270 0.0000 0.0000 14.0294 0.0000 14.0273 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 Mo W W W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H H 2.471970 -0.721264 2.544017 3.143076 2.523909 2.521463 2.477918 -0.733192 -0.738580 2.550315 3.146787 2.474684 -1.107861 -0.923822 -1.068624 -1.085280 -0.533752 -0.940363 -0.937275 -1.048700 -0.920877 -1.080486 -0.540464 -0.935372 -0.941251 -0.710724 -1.034626 -0.488428 -0.924478 -0.745702 -0.883385 -0.900942 -0.993671 -0.889813 -1.032221 1.757766 -0.706004 -0.917529 -0.901279 -0.912367 -0.742724 0.131355 0.133359 0.164438 1.948759 -0.593744 1.964974 2.354483 1.932195 1.963567 1.959640 -0.601513 -0.601242 1.969881 2.345127 1.949102 -0.857599 -0.757853 -0.788502 -0.830362 -0.705631 -0.688223 -0.703303 -0.803396 -0.661554 -0.855950 -0.716873 -0.696743 -0.687572 -0.577397 -0.797859 -0.636426 -0.693859 -0.610942 -0.723498 -0.711275 -0.802484 -0.713435 -0.813133 1.356459 -0.568857 -0.771063 -0.711924 -0.728090 -0.602512 0.410144 0.411212 0.447272 2.005989 -0.632098 2.075834 2.410965 2.161431 2.047317 2.075492 -0.572827 -0.591292 2.112173 2.433840 2.031022 -0.880857 -0.800469 -0.830508 -0.877437 -0.723367 -0.820964 -0.694604 -0.892256 -0.626261 -0.890134 -0.687307 -0.793637 -0.806791 -0.564013 -0.862190 -0.629881 -0.691102 -0.597185 -0.749934 -0.769472 -0.841269 -0.751309 -0.877442 1.363189 -0.564059 -0.796249 -0.781151 -0.783752 -0.578662 0.392146 0.418417 0.430667 -12.34128118 -12.92744923 -12.49680586 21.80817098 -9.50773073 -3.25518057 -1.92367667 15.58563936 10.26503959 -6.07790863 -311.0345 316.9635 -68.6559 -292.0158 -2.7588 -357.5015 Apr26-2024 10:35:33 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 0 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Apr26-2024 10:35:34 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr26-2024 10:35:35 Nodes: 1 Procs: 1 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr26-2024 10:35:36 Nodes: 1 Procs: 1 Apr26-2024 10:35:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr26-2024 10:35:37 Nodes: 1 Procs: 1 Apr26-2024 10:35:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr26-2024 10:35:40 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -12.48420489 -12.89461240 -12.70469736 -13.02748003 -13.05855686 -13.06641823 -13.07258244 -13.08504539 -13.08886011 -13.09258105 -13.09432265 -13.09511514 -13.09563202 -13.09582032 -13.09611016 -13.09639581 -13.09671364 -13.09697023 -13.09715462 -13.09743288 -13.09749041 -13.09762072 -13.09765905 -13.09771498 -13.09776720 -13.09784544 -13.09788441 -13.09797193 -13.09802779 -13.09803839 -13.09810710 -13.09818186 -13.09831276 -13.09853892 -13.09871770 -13.09548647 -13.09993459 -13.10249308 -13.10362748 -13.10548897 -13.10754395 -13.10966931 -13.11103822 -13.11191504 -13.11374868 -13.11520699 -13.11633831 -13.11791666 -13.11980120 -13.12109780 -13.12254890 -13.12275787 -13.12472465 -13.12587463 -13.12626221 -13.12851500 -13.12975704 -13.13004635 -13.13103847 -13.13187054 -13.13221955 -13.13285577 -13.13350702 -13.13398065 -13.13422479 -13.13481192 -13.13503109 -13.13530839 -13.13580923 -13.13609057 -13.13632387 -13.13643170 -13.13655190 -13.13666744 -13.13680318 -13.13695019 -13.13708040 -13.13718998 -13.13730027 -13.13744134 -13.13750151 -13.13755768 -13.13762405 -13.13767405 -13.13771845 -13.13776418 -13.13781106 -13.13783764 -13.13784642 -13.13786964 -13.13789220 -13.13791666 -13.13792415 -13.13793489 -13.13793757 -13.13794000 GEOMETRY CONVERGED