ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 16:31:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 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 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 16:31:52 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 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 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 0 Mar09-2024 16:31:52 Nodes: 1 Procs: 1 Mar09-2024 16:31:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 16:31:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.69 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 0 Mar09-2024 16:31:52 Nodes: 1 Procs: 1 Mar09-2024 16:31:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 16:31:53 Nodes: 1 Procs: 1 Mar09-2024 16:31:55 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 16:31:56 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 Mar09-2024 16:31:51 Nodes: 1 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16.266299 2.742199 43.213176 2.254205 3.131064 61.069842 124.891792 5.082349 373.176404 144.775678 60.811795 6.053511 1.271996 7.458243 15.289435 93.913434 246.160433 139.861505 31.909677 5.984209 54.861887 48.387223 84.443593 11.277190 15.141596 35.045839 159.514344 99.726877 81.442277 36.822802 368.701097 337.103818 498.572715 18.586045 173.711717 968.942790 129.969294 872.333326 55.170755 1653.858854 1685.492078 691.352074 526.518156 3444.113162 69.751392 112.963039 279.878097 337.684244 1460.631477 472.221907 1091.654306 480.553219 293.424995 65.688714 45.625299 168.567045 142.970249 965.460019 72.939642 215.362418 180.423422 1.000000 298.150000 18843.2074 19862.6586 28807.8771 1 NOSYM 298.15 46.464 37.620 140.671 224.755 0.889 0.889 82.044 83.821 2.981 2.981 127.621 133.582 949.5692000000007 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.460 -6.433 -6.424 -6.362 -6.347 -6.287 -6.207 -6.121 -6.028 -5.939 -3.548 -3.524 -3.170 -3.111 -3.078 -2.999 -2.867 -2.554 -2.488 -2.399 A A A A A A A A A A A A A A A A A A A A 0.00000000051937 0.00024104018839 0.00011250919942 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 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 1 1 -0.121156 0.938151 -2.561730 2.319819 -1.014106 -1.314470 1.538438 -1.210493 2.307804 -1.446987 0.310798 2.521405 -2.765858 1.905195 -0.381441 1.182187 -0.387568 -2.899691 2.402573 -1.423428 0.580210 0.144831 -0.212238 3.407144 -2.753830 0.567123 0.928465 -1.250028 2.257967 -1.418144 0.949628 -2.834898 2.578811 2.890030 -1.143771 3.412594 3.600760 0.167989 -1.456534 3.061675 -2.416600 -2.046867 1.067747 2.505725 -2.822367 -0.875950 1.115437 -4.115280 -3.189387 3.421666 0.383410 -4.093863 1.515194 -1.453227 -2.290639 1.152179 3.785402 -2.452049 -1.374111 2.830391 -0.584643 1.841874 1.641895 2.017369 0.956558 1.858169 0.995475 0.789876 -0.700612 1.589118 3.319436 0.534982 -1.374163 -0.335089 -1.740988 -2.129926 -2.726953 -0.381560 -0.427002 -0.932316 1.075262 0.466821 -2.300707 -1.142934 1.019719 1.791147 0.768111 -0.934700 -1.598716 -0.493453 -3.119935 -1.215727 3.528421 0.830323 2.939206 -3.667489 1 3 -3 -0.121156 0.938151 -2.561730 Rho 0.1240649E+06 3,-3 2 3 -3 2.319819 -1.014106 -1.314470 Rho 0.1240647E+06 3,-3 3 3 -3 1.538438 -1.210493 2.307804 Rho 0.1240647E+06 3,-3 4 3 -3 -1.446987 0.310798 2.521405 Rho 0.1240649E+06 3,-3 5 3 -3 -2.765858 1.905195 -0.381441 Rho 0.1240654E+06 3,-3 6 3 -3 1.182187 -0.387568 -2.899691 Rho 0.3191247E+03 3,-3 7 3 -3 2.402573 -1.423428 0.580210 Rho 0.3189504E+03 3,-3 8 3 -3 0.144831 -0.212238 3.407144 Rho 0.3191195E+03 3,-3 9 3 -3 -2.753830 0.567123 0.928465 Rho 0.3190519E+03 3,-3 10 3 -3 -1.250028 2.257967 -1.418144 Rho 0.3190555E+03 3,-3 11 3 -3 0.949628 -2.834898 2.578811 Rho 0.3194148E+03 3,-3 12 3 -3 2.890030 -1.143771 3.412594 Rho 0.3194043E+03 3,-3 13 3 -3 3.600760 0.167989 -1.456534 Rho 0.3194149E+03 3,-3 14 3 -3 3.061675 -2.416600 -2.046867 Rho 0.3194039E+03 3,-3 15 3 -3 1.067747 2.505725 -2.822367 Rho 0.3188854E+03 3,-3 16 3 -3 -0.875950 1.115437 -4.115280 Rho 0.3194651E+03 3,-3 17 3 -3 -3.189387 3.421666 0.383410 Rho 0.3193573E+03 3,-3 18 3 -3 -4.093863 1.515194 -1.453227 Rho 0.3193568E+03 3,-3 19 3 -3 -2.290639 1.152179 3.785402 Rho 0.3194650E+03 3,-3 20 3 -3 -2.452049 -1.374111 2.830391 Rho 0.3188868E+03 3,-3 21 3 -3 -0.584643 1.841874 1.641895 Rho 0.3190329E+03 3,-3 22 3 -3 2.017369 0.956558 1.858169 Rho 0.3192084E+03 3,-3 23 3 -3 0.995475 0.789876 -0.700612 Rho 0.3189635E+03 3,-3 24 3 -3 1.589118 3.319436 0.534982 Rho 0.3193406E+03 3,-3 25 3 -3 -1.374163 -0.335089 -1.740988 Rho 0.3190313E+03 3,-3 26 3 -3 -2.129926 -2.726953 -0.381560 Rho 0.3193417E+03 3,-3 27 3 -3 -0.427002 -0.932316 1.075262 Rho 0.3189655E+03 3,-3 28 3 -3 0.466821 -2.300707 -1.142934 Rho 0.3192101E+03 3,-3 29 3 -3 1.019719 1.791147 0.768111 Rho 0.1070709E+05 3,-3 30 3 -3 -0.934700 -1.598716 -0.493453 Rho 0.1070710E+05 3,-3 31 3 -3 -3.119935 -1.215727 3.528421 Rho 0.4719481E+00 3,-3 32 3 -3 0.830323 2.939206 -3.667489 Rho 0.4716220E+00 3,-3 33 3 +3 -0.904541 0.703558 -0.035513 Rho 0.3807397E-02 |GRAD(Rho)| 0.4725937E-17 GRAD(Rho)x -0.1001550E-17 GRAD(Rho)y 0.4553067E-18 GRAD(Rho)z -0.4596093E-17 Laplacian 0.1357015E-01 (-1/4)Del**2(Rho)) -0.3392538E-02 Diamond 0.6227561E-04 Metallicity 0.4714208E+00 Ellipticity -0.1644664E+00 Gb(Abramov) 0.2528244E-02 Vb(Abramov) -0.1663950E-02 Hb(Abramov) 0.8642937E-03 Ex_ueg -0.4390924E-03 Ec_ueg -0.9595687E-04 Delta_ex -0.4309370E-03 Delta_ec 0.5254790E-04 Delta_et -0.4176219E-03 Pxc 0.4575935E+01 Qxc -0.8200842E+01 3,+3 34 3 +1 -0.424357 1.819819 -0.085427 Rho 0.7831585E-02 |GRAD(Rho)| 0.9899112E-14 GRAD(Rho)x 0.9821940E-14 GRAD(Rho)y -0.2946201E-15 GRAD(Rho)z 0.1197959E-14 Laplacian 0.2605974E-01 (-1/4)Del**2(Rho)) -0.6514934E-02 Diamond 0.6126517E-03 Metallicity 0.8166938E+00 Ellipticity -0.1613152E+01 Gb(Abramov) 0.5230074E-02 Vb(Abramov) -0.3945213E-02 Hb(Abramov) 0.1284860E-02 Ex_ueg -0.1148642E-02 Ec_ueg -0.2707314E-03 Delta_ex -0.1162103E-02 Delta_ec 0.3655434E-03 Delta_et -0.2439849E-02 Pxc 0.4242736E+01 Qxc -0.3179111E+01 3,+1 35 3 +1 -1.719622 -0.208882 -0.047151 Rho 0.8021813E-02 |GRAD(Rho)| 0.3752080E-14 GRAD(Rho)x -0.2922304E-14 GRAD(Rho)y 0.1516364E-14 GRAD(Rho)z -0.1799690E-14 Laplacian 0.2678512E-01 (-1/4)Del**2(Rho)) -0.6696280E-02 Diamond 0.6484169E-03 Metallicity 0.8270030E+00 Ellipticity -0.1616361E+01 Gb(Abramov) 0.5387161E-02 Vb(Abramov) -0.4078041E-02 Hb(Abramov) 0.1309119E-02 Ex_ueg -0.1185992E-02 Ec_ueg -0.2791851E-03 Delta_ex -0.1200590E-02 Delta_ec 0.3737749E-03 Delta_et -0.2511921E-02 Pxc 0.4248049E+01 Qxc -0.3212067E+01 3,+1 36 3 -1 -1.552359 -2.182996 -0.434995 Rho 0.2300269E+00 |GRAD(Rho)| 0.1198570E-12 GRAD(Rho)x -0.1114650E-12 GRAD(Rho)y 0.1232585E-13 GRAD(Rho)z 0.4230067E-13 Laplacian 0.9172589E+00 (-1/4)Del**2(Rho)) -0.2293147E+00 Diamond 0.3566465E+01 Metallicity 0.6487623E+01 Ellipticity 0.3465709E-02 Gb(Abramov) 0.4008277E+00 Vb(Abramov) -0.5723407E+00 Hb(Abramov) -0.1715130E+00 Ex_ueg -0.1040934E+00 Ec_ueg -0.1375243E-01 Delta_ex -0.1123306E+00 Delta_ec 0.2538385E-01 Delta_et -0.3713748E+00 Pxc 0.7569094E+01 Qxc -0.4425278E+01 3,-1 37 3 +1 0.191643 0.470068 0.800234 Rho 0.1026790E-01 |GRAD(Rho)| 0.7676333E-14 GRAD(Rho)x 0.1420700E-14 GRAD(Rho)y 0.7147302E-14 GRAD(Rho)z 0.2413251E-14 Laplacian 0.3667609E-01 (-1/4)Del**2(Rho)) -0.9169023E-02 Diamond 0.1066868E-02 Metallicity 0.9113796E+00 Ellipticity -0.1377623E+01 Gb(Abramov) 0.7505425E-02 Vb(Abramov) -0.5841828E-02 Hb(Abramov) 0.1663597E-02 Ex_ueg -0.1648265E-02 Ec_ueg -0.3802114E-03 Delta_ex -0.1687851E-02 Delta_ec 0.3997192E-03 Delta_et -0.2947423E-02 Pxc 0.4335129E+01 Qxc -0.4222592E+01 3,+1 38 3 +1 0.482774 0.722103 2.188851 Rho 0.1173588E-01 |GRAD(Rho)| 0.1279635E-16 GRAD(Rho)x 0.6524783E-17 GRAD(Rho)y -0.1471799E-18 GRAD(Rho)z 0.1100691E-16 Laplacian 0.4706547E-01 (-1/4)Del**2(Rho)) -0.1176637E-01 Diamond 0.1475836E-02 Metallicity 0.8873671E+00 Ellipticity -0.1267205E+01 Gb(Abramov) 0.9584426E-02 Vb(Abramov) -0.7402485E-02 Hb(Abramov) 0.2181941E-02 Ex_ueg -0.1969726E-02 Ec_ueg -0.4473899E-03 Delta_ex -0.2194744E-02 Delta_ec 0.4230821E-03 Delta_et -0.3301199E-02 Pxc 0.4402705E+01 Qxc -0.5187513E+01 3,+1 39 3 -1 -0.522658 1.035282 -3.391359 Rho 0.2267513E+00 |GRAD(Rho)| 0.6703085E-15 GRAD(Rho)x 0.8177595E-16 GRAD(Rho)y -0.2497053E-16 GRAD(Rho)z 0.6648328E-15 Laplacian 0.8933496E+00 (-1/4)Del**2(Rho)) -0.2233374E+00 Diamond 0.2920867E+01 Metallicity 0.6503912E+01 Ellipticity 0.1322182E-02 Gb(Abramov) 0.3909861E+00 Vb(Abramov) -0.5586348E+00 Hb(Abramov) -0.1676487E+00 Ex_ueg -0.1021217E+00 Ec_ueg -0.1352808E-01 Delta_ex -0.1061788E+00 Delta_ec 0.1975825E-01 Delta_et -0.2717797E+00 Pxc 0.7548871E+01 Qxc -0.5373901E+01 3,-1 40 3 -1 -0.720950 1.614550 -1.956924 Rho 0.9600149E-01 |GRAD(Rho)| 0.2205947E-15 GRAD(Rho)x 0.1161655E-15 GRAD(Rho)y -0.1561861E-15 GRAD(Rho)z -0.1037954E-15 Laplacian 0.3694460E+00 (-1/4)Del**2(Rho)) -0.9236151E-01 Diamond 0.4379145E+00 Metallicity 0.3754269E+01 Ellipticity 0.2556799E-01 Gb(Abramov) 0.1193660E+00 Vb(Abramov) -0.1463705E+00 Hb(Abramov) -0.2700449E-01 Ex_ueg -0.3246552E-01 Ec_ueg -0.5083480E-02 Delta_ex -0.3567309E-01 Delta_ec 0.1041084E-01 Delta_et -0.1282858E+00 Pxc 0.6386476E+01 Qxc -0.3426532E+01 3,-1 41 3 +1 -0.061529 -0.328814 -0.514949 Rho 0.1042232E-01 |GRAD(Rho)| 0.1330533E-16 GRAD(Rho)x -0.5005528E-17 GRAD(Rho)y -0.5029390E-17 GRAD(Rho)z -0.1125529E-16 Laplacian 0.3745045E-01 (-1/4)Del**2(Rho)) -0.9362612E-02 Diamond 0.1143368E-02 Metallicity 0.9150184E+00 Ellipticity -0.1397512E+01 Gb(Abramov) 0.7669568E-02 Vb(Abramov) -0.5976524E-02 Hb(Abramov) 0.1693044E-02 Ex_ueg -0.1681398E-02 Ec_ueg -0.3872363E-03 Delta_ex -0.1741337E-02 Delta_ec 0.4277280E-03 Delta_et -0.3145826E-02 Pxc 0.4342047E+01 Qxc -0.4071131E+01 3,+1 42 3 +1 1.727541 0.014376 0.509539 Rho 0.9791205E-02 |GRAD(Rho)| 0.1130182E-16 GRAD(Rho)x -0.1039094E-16 GRAD(Rho)y 0.4308120E-17 GRAD(Rho)z -0.1095276E-17 Laplacian 0.3945491E-01 (-1/4)Del**2(Rho)) -0.9863729E-02 Diamond 0.1054826E-02 Metallicity 0.7826585E+00 Ellipticity -0.1282500E+01 Gb(Abramov) 0.7862474E-02 Vb(Abramov) -0.5861220E-02 Hb(Abramov) 0.2001254E-02 Ex_ueg -0.1547034E-02 Ec_ueg -0.3585882E-03 Delta_ex -0.1785122E-02 Delta_ec 0.4161769E-03 Delta_et -0.3048628E-02 Pxc 0.4314236E+01 Qxc -0.4289336E+01 3,+1 43 3 -1 0.207953 1.804840 1.210254 Rho 0.1375423E+00 |GRAD(Rho)| 0.8459425E-15 GRAD(Rho)x -0.2584436E-15 GRAD(Rho)y -0.1082646E-15 GRAD(Rho)z 0.7981882E-15 Laplacian 0.6090362E+00 (-1/4)Del**2(Rho)) -0.1522590E+00 Diamond 0.1281513E+01 Metallicity 0.4146649E+01 Ellipticity 0.2219614E-01 Gb(Abramov) 0.2067335E+00 Vb(Abramov) -0.2612079E+00 Hb(Abramov) -0.5447445E-01 Ex_ueg -0.5243647E-01 Ec_ueg -0.7650876E-02 Delta_ex -0.6592738E-01 Delta_ec 0.1916644E-01 Delta_et -0.2587882E+00 Pxc 0.6853656E+01 Qxc -0.3439730E+01 3,-1 44 3 -1 1.005490 1.283544 0.019929 Rho 0.1586355E+00 |GRAD(Rho)| 0.8501120E-12 GRAD(Rho)x -0.1541247E-13 GRAD(Rho)y -0.4786428E-12 GRAD(Rho)z -0.7023916E-12 Laplacian 0.6857308E+00 (-1/4)Del**2(Rho)) -0.1714327E+00 Diamond 0.1714802E+01 Metallicity 0.4671539E+01 Ellipticity 0.5193593E-01 Gb(Abramov) 0.2477642E+00 Vb(Abramov) -0.3240957E+00 Hb(Abramov) -0.7633151E-01 Ex_ueg -0.6342377E-01 Ec_ueg -0.8998579E-02 Delta_ex -0.7677789E-01 Delta_ec 0.2092859E-01 Delta_et -0.2901340E+00 Pxc 0.7048198E+01 Qxc -0.3668565E+01 3,-1 45 3 -1 0.487892 1.769895 -2.710842 Rho 0.1253351E+00 |GRAD(Rho)| 0.3741574E-12 GRAD(Rho)x 0.2077681E-12 GRAD(Rho)y 0.3069767E-12 GRAD(Rho)z -0.5090645E-13 Laplacian 0.4649418E+00 (-1/4)Del**2(Rho)) -0.1162354E+00 Diamond 0.7739552E+00 Metallicity 0.4652316E+01 Ellipticity 0.1444722E+00 Gb(Abramov) 0.1676176E+00 Vb(Abramov) -0.2189998E+00 Hb(Abramov) -0.5138218E-01 Ex_ueg -0.4632500E-01 Ec_ueg -0.6883849E-02 Delta_ex -0.4798434E-01 Delta_ec 0.1265264E-01 Delta_et -0.1644243E+00 Pxc 0.6729520E+01 Qxc -0.3792436E+01 3,-1 46 3 -1 0.269246 -0.063732 0.182226 Rho 0.1416121E-01 |GRAD(Rho)| 0.7310514E-17 GRAD(Rho)x 0.4438868E-17 GRAD(Rho)y 0.3284529E-17 GRAD(Rho)z -0.4790818E-17 Laplacian 0.5186287E-01 (-1/4)Del**2(Rho)) -0.1296572E-01 Diamond 0.4969411E-02 Metallicity 0.1101347E+01 Ellipticity 0.3309939E+00 Gb(Abramov) 0.1102377E-01 Vb(Abramov) -0.9081822E-02 Hb(Abramov) 0.1941948E-02 Ex_ueg -0.2530379E-02 Ec_ueg -0.5602352E-03 Delta_ex -0.3210877E-02 Delta_ec 0.1649839E-02 Delta_et -0.1220039E-01 Pxc 0.4516638E+01 Qxc -0.1946176E+01 3,-1 47 3 -1 -0.766826 0.263218 -2.113548 Rho 0.1279602E+00 |GRAD(Rho)| 0.2581271E-12 GRAD(Rho)x 0.1539465E-12 GRAD(Rho)y 0.1669422E-12 GRAD(Rho)z -0.1227208E-12 Laplacian 0.4998301E+00 (-1/4)Del**2(Rho)) -0.1249575E+00 Diamond 0.8322529E+00 Metallicity 0.4479698E+01 Ellipticity 0.4966266E-02 Gb(Abramov) 0.1766004E+00 Vb(Abramov) -0.2282432E+00 Hb(Abramov) -0.5164283E-01 Ex_ueg -0.4762315E-01 Ec_ueg -0.7047959E-02 Delta_ex -0.5158529E-01 Delta_ec 0.1307968E-01 Delta_et -0.1697709E+00 Pxc 0.6757014E+01 Qxc -0.3943927E+01 3,-1 48 3 -1 -0.599629 0.024995 2.972851 Rho 0.1529224E+00 |GRAD(Rho)| 0.5029715E-15 GRAD(Rho)x -0.4426797E-15 GRAD(Rho)y 0.1512055E-15 GRAD(Rho)z -0.1848023E-15 Laplacian 0.5846520E+00 (-1/4)Del**2(Rho)) -0.1461630E+00 Diamond 0.1215470E+01 Metallicity 0.5154273E+01 Ellipticity 0.8911029E-01 Gb(Abramov) 0.2230027E+00 Vb(Abramov) -0.2998424E+00 Hb(Abramov) -0.7683967E-01 Ex_ueg -0.6039669E-01 Ec_ueg -0.8630850E-02 Delta_ex -0.6311310E-01 Delta_ec 0.1481301E-01 Delta_et -0.1978330E+00 Pxc 0.6997768E+01 Qxc -0.4260655E+01 3,-1 49 3 -1 -2.120150 0.458188 1.681780 Rho 0.9673724E-01 |GRAD(Rho)| 0.7524717E-16 GRAD(Rho)x 0.3345780E-16 GRAD(Rho)y 0.2689075E-16 GRAD(Rho)z 0.6180291E-16 Laplacian 0.3725447E+00 (-1/4)Del**2(Rho)) -0.9313617E-01 Diamond 0.4457733E+00 Metallicity 0.3770720E+01 Ellipticity 0.2549633E-01 Gb(Abramov) 0.1206225E+00 Vb(Abramov) -0.1481089E+00 Hb(Abramov) -0.2748635E-01 Ex_ueg -0.3279769E-01 Ec_ueg -0.5127833E-02 Delta_ex -0.3603769E-01 Delta_ec 0.1048381E-01 Delta_et -0.1293892E+00 Pxc 0.6396015E+01 Qxc -0.3437460E+01 3,-1 50 3 +3 0.300102 -0.596260 -1.234297 Rho 0.1021060E-01 |GRAD(Rho)| 0.1313078E-16 GRAD(Rho)x -0.1077574E-16 GRAD(Rho)y 0.3925812E-17 GRAD(Rho)z 0.6394437E-17 Laplacian 0.3554757E-01 (-1/4)Del**2(Rho)) -0.8886892E-02 Diamond 0.6287137E-03 Metallicity 0.9315847E+00 Ellipticity -0.8712199E+00 Gb(Abramov) 0.7304410E-02 Vb(Abramov) -0.5721928E-02 Hb(Abramov) 0.1582482E-02 Ex_ueg -0.1636014E-02 Ec_ueg -0.3776074E-03 Delta_ex -0.1491038E-02 Delta_ec 0.1331140E-03 Delta_et -0.1231235E-02 Pxc 0.4332578E+01 Qxc -0.1120121E+02 3,+3 51 3 +1 0.251653 -0.584485 -1.020367 Rho 0.1024637E-01 |GRAD(Rho)| 0.1223855E-16 GRAD(Rho)x -0.1138245E-16 GRAD(Rho)y -0.3297790E-17 GRAD(Rho)z -0.3057193E-17 Laplacian 0.3486387E-01 (-1/4)Del**2(Rho)) -0.8715967E-02 Diamond 0.7963216E-03 Metallicity 0.9554056E+00 Ellipticity -0.1103008E+01 Gb(Abramov) 0.7198525E-02 Vb(Abramov) -0.5681084E-02 Hb(Abramov) 0.1517442E-02 Ex_ueg -0.1643660E-02 Ec_ueg -0.3792329E-03 Delta_ex -0.1526885E-02 Delta_ec 0.2430854E-03 Delta_et -0.1926464E-02 Pxc 0.4334169E+01 Qxc -0.6281270E+01 3,+1 52 3 +1 0.139302 -0.685932 2.181731 Rho 0.3147491E-01 |GRAD(Rho)| 0.1187443E-13 GRAD(Rho)x 0.1080035E-13 GRAD(Rho)y -0.2511469E-14 GRAD(Rho)z 0.4248182E-14 Laplacian 0.1230605E+00 (-1/4)Del**2(Rho)) -0.3076512E-01 Diamond 0.1773392E-01 Metallicity 0.1756987E+01 Ellipticity -0.2243462E+01 Gb(Abramov) 0.2951907E-01 Vb(Abramov) -0.2827302E-01 Hb(Abramov) 0.1246052E-02 Ex_ueg -0.7339577E-02 Ec_ueg -0.1419933E-02 Delta_ex -0.7793685E-02 Delta_ec 0.1464676E-02 Delta_et -0.1369201E-01 Pxc 0.5168961E+01 Qxc -0.5321098E+01 3,+1 53 3 -1 0.800449 -0.683602 2.866667 Rho 0.1083153E+00 |GRAD(Rho)| 0.2776323E-13 GRAD(Rho)x 0.2010832E-13 GRAD(Rho)y -0.1465354E-13 GRAD(Rho)z -0.1231771E-13 Laplacian 0.3993352E+00 (-1/4)Del**2(Rho)) -0.9983381E-01 Diamond 0.5547552E+00 Metallicity 0.4247093E+01 Ellipticity 0.2393122E-01 Gb(Abramov) 0.1372231E+00 Vb(Abramov) -0.1746124E+00 Hb(Abramov) -0.3738930E-01 Ex_ueg -0.3813333E-01 Ec_ueg -0.5831458E-02 Delta_ex -0.3977217E-01 Delta_ec 0.1115528E-01 Delta_et -0.1410321E+00 Pxc 0.6539244E+01 Qxc -0.3565324E+01 3,-1 54 3 +1 0.168777 -0.891777 -1.809197 Rho 0.1171891E-01 |GRAD(Rho)| 0.1742067E-16 GRAD(Rho)x 0.1575040E-16 GRAD(Rho)y 0.1775196E-18 GRAD(Rho)z 0.7441307E-17 Laplacian 0.4709069E-01 (-1/4)Del**2(Rho)) -0.1177267E-01 Diamond 0.1475936E-02 Metallicity 0.8847560E+00 Ellipticity -0.1266355E+01 Gb(Abramov) 0.9584439E-02 Vb(Abramov) -0.7396205E-02 Hb(Abramov) 0.2188234E-02 Ex_ueg -0.1965930E-02 Ec_ueg -0.4466085E-03 Delta_ex -0.2195716E-02 Delta_ec 0.4245095E-03 Delta_et -0.3309974E-02 Pxc 0.4401909E+01 Qxc -0.5172361E+01 3,+1 55 3 -1 0.574266 0.238780 -2.721430 Rho 0.1551836E+00 |GRAD(Rho)| 0.4096988E-15 GRAD(Rho)x 0.3089299E-15 GRAD(Rho)y -0.2665240E-15 GRAD(Rho)z -0.3715425E-16 Laplacian 0.5919933E+00 (-1/4)Del**2(Rho)) -0.1479983E+00 Diamond 0.1252607E+01 Metallicity 0.5216424E+01 Ellipticity 0.9047043E-01 Gb(Abramov) 0.2273359E+00 Vb(Abramov) -0.3066735E+00 Hb(Abramov) -0.7933756E-01 Ex_ueg -0.6159039E-01 Ec_ueg -0.8776163E-02 Delta_ex -0.6413711E-01 Delta_ec 0.1494382E-01 Delta_et -0.1999764E+00 Pxc 0.7017918E+01 Qxc -0.4291881E+01 3,-1 56 3 -1 1.315217 2.581333 0.647175 Rho 0.2299730E+00 |GRAD(Rho)| 0.2841230E-12 GRAD(Rho)x -0.1560018E-12 GRAD(Rho)y -0.2374557E-12 GRAD(Rho)z 0.2024397E-14 Laplacian 0.9174241E+00 (-1/4)Del**2(Rho)) -0.2293560E+00 Diamond 0.3565486E+01 Metallicity 0.6483920E+01 Ellipticity 0.3809218E-02 Gb(Abramov) 0.4007584E+00 Vb(Abramov) -0.5721607E+00 Hb(Abramov) -0.1714023E+00 Ex_ueg -0.1040609E+00 Ec_ueg -0.1374873E-01 Delta_ex -0.1123408E+00 Delta_ec 0.2538378E-01 Delta_et -0.3713424E+00 Pxc 0.7568763E+01 Qxc -0.4425691E+01 3,-1 57 3 -1 2.713910 -1.763371 -1.706986 Rho 0.2213132E+00 |GRAD(Rho)| 0.3981254E-15 GRAD(Rho)x -0.6724764E-16 GRAD(Rho)y -0.3789829E-15 GRAD(Rho)z -0.1017524E-15 Laplacian 0.8293014E+00 (-1/4)Del**2(Rho)) -0.2073253E+00 Diamond 0.2653657E+01 Metallicity 0.6728419E+01 Ellipticity 0.2078556E-01 Gb(Abramov) 0.3707122E+00 Vb(Abramov) -0.5340991E+00 Hb(Abramov) -0.1633869E+00 Ex_ueg -0.9886932E-01 Ec_ueg -0.1315692E-01 Delta_ex -0.9806688E-01 Delta_ec 0.1868538E-01 Delta_et -0.2576036E+00 Pxc 0.7514623E+01 Qxc -0.5248321E+01 3,-1 58 3 +1 0.851615 -1.422961 0.229807 Rho 0.9738838E-02 |GRAD(Rho)| 0.6210677E-16 GRAD(Rho)x -0.2892774E-16 GRAD(Rho)y -0.4355335E-16 GRAD(Rho)z 0.3351928E-16 Laplacian 0.3934543E-01 (-1/4)Del**2(Rho)) -0.9836358E-02 Diamond 0.1051538E-02 Metallicity 0.7778528E+00 Ellipticity -0.1284312E+01 Gb(Abramov) 0.7832778E-02 Vb(Abramov) -0.5829199E-02 Hb(Abramov) 0.2003580E-02 Ex_ueg -0.1536012E-02 Ec_ueg -0.3562187E-03 Delta_ex -0.1780425E-02 Delta_ec 0.4200301E-03 Delta_et -0.3067820E-02 Pxc 0.4311992E+01 Qxc -0.4238803E+01 3,+1 59 3 -1 -1.146098 -0.954241 -1.122664 Rho 0.1369736E+00 |GRAD(Rho)| 0.1064785E-12 GRAD(Rho)x -0.8050345E-13 GRAD(Rho)y 0.6967540E-13 GRAD(Rho)z 0.1486734E-14 Laplacian 0.6059691E+00 (-1/4)Del**2(Rho)) -0.1514923E+00 Diamond 0.1268438E+01 Metallicity 0.4138958E+01 Ellipticity 0.2247047E-01 Gb(Abramov) 0.2054982E+00 Vb(Abramov) -0.2595041E+00 Hb(Abramov) -0.5400593E-01 Ex_ueg -0.5214761E-01 Ec_ueg -0.7614928E-02 Delta_ex -0.6552906E-01 Delta_ec 0.1908170E-01 Delta_et -0.2574297E+00 Pxc 0.6848076E+01 Qxc -0.3434131E+01 3,-1 60 3 -1 1.713350 -0.678171 -2.130736 Rho 0.1049616E+00 |GRAD(Rho)| 0.7339160E-13 GRAD(Rho)x 0.4925065E-13 GRAD(Rho)y -0.2370219E-13 GRAD(Rho)z 0.4897863E-13 Laplacian 0.3868597E+00 (-1/4)Del**2(Rho)) -0.9671492E-01 Diamond 0.5169622E+00 Metallicity 0.4160162E+01 Ellipticity 0.2313391E-01 Gb(Abramov) 0.1315349E+00 Vb(Abramov) -0.1663549E+00 Hb(Abramov) -0.3481998E-01 Ex_ueg -0.3656724E-01 Ec_ueg -0.5626574E-02 Delta_ex -0.3823981E-01 Delta_ec 0.1086923E-01 Delta_et -0.1365637E+00 Pxc 0.6499024E+01 Qxc -0.3518170E+01 3,-1 61 3 -1 0.462369 0.879192 -1.587942 Rho 0.7672443E-01 |GRAD(Rho)| 0.2457251E-15 GRAD(Rho)x 0.1171048E-15 GRAD(Rho)y 0.4837479E-16 GRAD(Rho)z 0.2105402E-15 Laplacian 0.3132793E+00 (-1/4)Del**2(Rho)) -0.7831982E-01 Diamond 0.2812318E+00 Metallicity 0.3047223E+01 Ellipticity 0.1917156E-01 Gb(Abramov) 0.9198954E-01 Vb(Abramov) -0.1056593E+00 Hb(Abramov) -0.1366972E-01 Ex_ueg -0.2407853E-01 Ec_ueg -0.3938218E-02 Delta_ex -0.2869662E-01 Delta_ec 0.9172173E-02 Delta_et -0.1076134E+00 Pxc 0.6114067E+01 Qxc -0.3128661E+01 3,-1 62 3 -1 3.001659 -0.380591 -1.390401 Rho 0.2205105E+00 |GRAD(Rho)| 0.1629719E-14 GRAD(Rho)x 0.7066830E-15 GRAD(Rho)y 0.1387941E-14 GRAD(Rho)z -0.4797933E-15 Laplacian 0.8380160E+00 (-1/4)Del**2(Rho)) -0.2095040E+00 Diamond 0.2657903E+01 Metallicity 0.6618247E+01 Ellipticity 0.1845066E-01 Gb(Abramov) 0.3707608E+00 Vb(Abramov) -0.5320177E+00 Hb(Abramov) -0.1612568E+00 Ex_ueg -0.9839145E-01 Ec_ueg -0.1310227E-01 Delta_ex -0.9893305E-01 Delta_ec 0.1877428E-01 Delta_et -0.2582733E+00 Pxc 0.7509495E+01 Qxc -0.5269604E+01 3,-1 63 3 -1 -3.476295 1.698038 -0.954583 Rho 0.2201079E+00 |GRAD(Rho)| 0.1705890E-10 GRAD(Rho)x -0.1293002E-10 GRAD(Rho)y -0.3795812E-11 GRAD(Rho)z -0.1046005E-10 Laplacian 0.7823558E+00 (-1/4)Del**2(Rho)) -0.1955889E+00 Diamond 0.2511184E+01 Metallicity 0.7067540E+01 Ellipticity 0.3883697E-02 Gb(Abramov) 0.3607814E+00 Vb(Abramov) -0.5259739E+00 Hb(Abramov) -0.1651925E+00 Ex_ueg -0.9815202E-01 Ec_ueg -0.1307488E-01 Delta_ex -0.9252897E-01 Delta_ec 0.1791262E-01 Delta_et -0.2478981E+00 Pxc 0.7506916E+01 Qxc -0.5165573E+01 3,-1 64 3 -1 -2.993674 2.715796 0.027240 Rho 0.2201570E+00 |GRAD(Rho)| 0.7730585E-15 GRAD(Rho)x -0.2110400E-15 GRAD(Rho)y 0.6842942E-15 GRAD(Rho)z 0.2912438E-15 Laplacian 0.7826717E+00 (-1/4)Del**2(Rho)) -0.1956679E+00 Diamond 0.2512720E+01 Metallicity 0.7067313E+01 Ellipticity 0.3806009E-02 Gb(Abramov) 0.3609197E+00 Vb(Abramov) -0.5261715E+00 Hb(Abramov) -0.1652518E+00 Ex_ueg -0.9818121E-01 Ec_ueg -0.1307822E-01 Delta_ex -0.9257076E-01 Delta_ec 0.1791711E-01 Delta_et -0.2479572E+00 Pxc 0.7507231E+01 Qxc -0.5166613E+01 3,-1 65 3 -1 -0.212563 -1.956215 -0.826147 Rho 0.2009013E+00 |GRAD(Rho)| 0.1067255E-15 GRAD(Rho)x -0.6076233E-16 GRAD(Rho)y 0.2732401E-16 GRAD(Rho)z 0.8337663E-16 Laplacian 0.8185597E+00 (-1/4)Del**2(Rho)) -0.2046399E+00 Diamond 0.2741089E+01 Metallicity 0.5801415E+01 Ellipticity 0.4530008E-01 Gb(Abramov) 0.3342935E+00 Vb(Abramov) -0.4639470E+00 Hb(Abramov) -0.1296535E+00 Ex_ueg -0.8690177E-01 Ec_ueg -0.1177835E-01 Delta_ex -0.9717838E-01 Delta_ec 0.2388435E-01 Delta_et -0.3445550E+00 Pxc 0.7378093E+01 Qxc -0.4068704E+01 3,-1 66 3 -1 -0.679261 -1.258015 0.304586 Rho 0.1583163E+00 |GRAD(Rho)| 0.1905986E-15 GRAD(Rho)x -0.6247530E-16 GRAD(Rho)y 0.1091979E-15 GRAD(Rho)z 0.1431799E-15 Laplacian 0.6840671E+00 (-1/4)Del**2(Rho)) -0.1710168E+00 Diamond 0.1707315E+01 Metallicity 0.4667209E+01 Ellipticity 0.5083352E-01 Gb(Abramov) 0.2470397E+00 Vb(Abramov) -0.3230626E+00 Hb(Abramov) -0.7602290E-01 Ex_ueg -0.6325370E-01 Ec_ueg -0.8977985E-02 Delta_ex -0.7656251E-01 Delta_ec 0.2090085E-01 Delta_et -0.2896747E+00 Pxc 0.7045422E+01 Qxc -0.3663129E+01 3,-1 67 3 +3 0.873582 -0.778255 0.047409 Rho 0.8070987E-02 |GRAD(Rho)| 0.8601465E-17 GRAD(Rho)x -0.4455099E-17 GRAD(Rho)y -0.6262968E-17 GRAD(Rho)z 0.3861673E-17 Laplacian 0.2996167E-01 (-1/4)Del**2(Rho)) -0.7490417E-02 Diamond 0.4197666E-03 Metallicity 0.7468927E+00 Ellipticity -0.7012813E+00 Gb(Abramov) 0.5926034E-02 Vb(Abramov) -0.4361652E-02 Hb(Abramov) 0.1564383E-02 Ex_ueg -0.1195695E-02 Ec_ueg -0.2813731E-03 Delta_ex -0.1192234E-02 Delta_ec 0.1452766E-03 Delta_et -0.1205554E-02 Pxc 0.4249501E+01 Qxc -0.8206649E+01 3,+3 68 3 +1 1.279539 0.014480 -1.658622 Rho 0.3173623E-01 |GRAD(Rho)| 0.1699600E-16 GRAD(Rho)x -0.4084155E-17 GRAD(Rho)y -0.1178614E-16 GRAD(Rho)z -0.1154429E-16 Laplacian 0.1242153E+00 (-1/4)Del**2(Rho)) -0.3105382E-01 Diamond 0.1827807E-01 Metallicity 0.1764806E+01 Ellipticity -0.2294527E+01 Gb(Abramov) 0.2983654E-01 Vb(Abramov) -0.2861926E-01 Hb(Abramov) 0.1217278E-02 Ex_ueg -0.7420938E-02 Ec_ueg -0.1433507E-02 Delta_ex -0.7898752E-02 Delta_ec 0.1502517E-02 Delta_et -0.1406671E-01 Pxc 0.5176772E+01 Qxc -0.5257015E+01 3,+1 69 3 -1 0.528634 -1.059217 1.656606 Rho 0.5249648E-01 |GRAD(Rho)| 0.9119068E-13 GRAD(Rho)x 0.7381607E-13 GRAD(Rho)y -0.1728185E-13 GRAD(Rho)z 0.5067804E-13 Laplacian 0.2055507E+00 (-1/4)Del**2(Rho)) -0.5138767E-01 Diamond 0.1118735E+00 Metallicity 0.2467429E+01 Ellipticity 0.4340785E-02 Gb(Abramov) 0.5539102E-01 Vb(Abramov) -0.5939436E-01 Hb(Abramov) -0.4003345E-02 Ex_ueg -0.1451751E-01 Ec_ueg -0.2553328E-02 Delta_ex -0.1715036E-01 Delta_ec 0.6161186E-02 Delta_et -0.6580972E-01 Pxc 0.5685719E+01 Qxc -0.2783613E+01 3,-1 70 3 -1 2.344796 -1.220994 -0.313035 Rho 0.1320970E+00 |GRAD(Rho)| 0.1304710E-15 GRAD(Rho)x 0.4157619E-16 GRAD(Rho)y 0.9296356E-16 GRAD(Rho)z -0.8155911E-16 Laplacian 0.5306975E+00 (-1/4)Del**2(Rho)) -0.1326744E+00 Diamond 0.9216122E+00 Metallicity 0.4448919E+01 Ellipticity 0.2530964E-01 Gb(Abramov) 0.1868259E+00 Vb(Abramov) -0.2409773E+00 Hb(Abramov) -0.5415148E-01 Ex_ueg -0.4968697E-01 Ec_ueg -0.7307516E-02 Delta_ex -0.5523505E-01 Delta_ec 0.1385619E-01 Delta_et -0.1809145E+00 Pxc 0.6799433E+01 Qxc -0.3986309E+01 3,-1 71 3 +1 0.989817 -0.533171 0.310141 Rho 0.8245515E-02 |GRAD(Rho)| 0.1586257E-16 GRAD(Rho)x -0.1210334E-16 GRAD(Rho)y -0.2170191E-17 GRAD(Rho)z 0.1002100E-16 Laplacian 0.3185379E-01 (-1/4)Del**2(Rho)) -0.7963448E-02 Diamond 0.5579067E-03 Metallicity 0.7280283E+00 Ellipticity -0.1091149E+01 Gb(Abramov) 0.6275235E-02 Vb(Abramov) -0.4587022E-02 Hb(Abramov) 0.1688213E-02 Ex_ueg -0.1230294E-02 Ec_ueg -0.2891475E-03 Delta_ex -0.1322079E-02 Delta_ec 0.2380338E-03 Delta_et -0.1782338E-02 Pxc 0.4254900E+01 Qxc -0.5554164E+01 3,+1 72 3 -1 0.882238 2.836975 -3.473654 Rho 0.3389249E+00 |GRAD(Rho)| 0.4930619E-15 GRAD(Rho)x 0.4129279E-15 GRAD(Rho)y 0.1489808E-15 GRAD(Rho)z 0.2245112E-15 Laplacian -0.1705131E+01 (-1/4)Del**2(Rho)) 0.4262829E+00 Diamond 0.6260780E+01 Metallicity -0.6658265E+01 Ellipticity 0.3992856E-02 Gb(Abramov) 0.1888621E+00 Vb(Abramov) -0.8040071E+00 Hb(Abramov) -0.6151450E+00 Ex_ueg -0.1745245E+00 Ec_ueg -0.2154678E-01 Delta_ex 0.1740841E+00 Delta_ec 0.5875694E-01 Delta_et -0.1430775E+01 Pxc 0.8099795E+01 Qxc 0.2962783E+01 3,-1 73 3 -1 1.337288 -1.658220 -1.214363 Rho 0.6237495E-01 |GRAD(Rho)| 0.9218769E-16 GRAD(Rho)x -0.8545631E-16 GRAD(Rho)y -0.3447001E-16 GRAD(Rho)z 0.2758363E-17 Laplacian 0.2455829E+00 (-1/4)Del**2(Rho)) -0.6139572E-01 Diamond 0.1668229E+00 Metallicity 0.2752742E+01 Ellipticity 0.2628930E-01 Gb(Abramov) 0.6909824E-01 Vb(Abramov) -0.7680076E-01 Hb(Abramov) -0.7702521E-02 Ex_ueg -0.1826973E-01 Ec_ueg -0.3109543E-02 Delta_ex -0.2133883E-01 Delta_ec 0.7228694E-02 Delta_et -0.8063208E-01 Pxc 0.5875373E+01 Qxc -0.2951962E+01 3,-1 74 3 -1 1.979841 -1.310143 1.388786 Rho 0.1310654E+00 |GRAD(Rho)| 0.8987161E-12 GRAD(Rho)x -0.3572828E-12 GRAD(Rho)y 0.8245983E-12 GRAD(Rho)z -0.8789830E-14 Laplacian 0.5259137E+00 (-1/4)Del**2(Rho)) -0.1314784E+00 Diamond 0.9052548E+00 Metallicity 0.4431103E+01 Ellipticity 0.2501570E-01 Gb(Abramov) 0.1847514E+00 Vb(Abramov) -0.2380243E+00 Hb(Abramov) -0.5327293E-01 Ex_ueg -0.4917023E-01 Ec_ueg -0.7242680E-02 Delta_ex -0.5463969E-01 Delta_ec 0.1376807E-01 Delta_et -0.1795594E+00 Pxc 0.6788956E+01 Qxc -0.3968579E+01 3,-1 75 3 -1 -2.742220 1.204290 0.318892 Rho 0.1604044E+00 |GRAD(Rho)| 0.3955594E-11 GRAD(Rho)x 0.9177158E-13 GRAD(Rho)y -0.2801473E-11 GRAD(Rho)z 0.2791066E-11 Laplacian 0.6046875E+00 (-1/4)Del**2(Rho)) -0.1511719E+00 Diamond 0.1322199E+01 Metallicity 0.5396462E+01 Ellipticity 0.4247052E-01 Gb(Abramov) 0.2367468E+00 Vb(Abramov) -0.3223217E+00 Hb(Abramov) -0.8557493E-01 Ex_ueg -0.6436849E-01 Ec_ueg -0.9112836E-02 Delta_ex -0.6596746E-01 Delta_ec 0.1498903E-01 Delta_et -0.2010772E+00 Pxc 0.7063497E+01 Qxc -0.4401049E+01 3,-1 76 3 -1 -1.961528 2.072326 -0.933851 Rho 0.1615208E+00 |GRAD(Rho)| 0.5555165E-14 GRAD(Rho)x -0.4771303E-14 GRAD(Rho)y 0.5003593E-16 GRAD(Rho)z 0.2844648E-14 Laplacian 0.6078484E+00 (-1/4)Del**2(Rho)) -0.1519621E+00 Diamond 0.1341095E+01 Metallicity 0.5430818E+01 Ellipticity 0.4321358E-01 Gb(Abramov) 0.2388545E+00 Vb(Abramov) -0.3257469E+00 Hb(Abramov) -0.8689239E-01 Ex_ueg -0.6496652E-01 Ec_ueg -0.9185043E-02 Delta_ex -0.6643447E-01 Delta_ec 0.1505477E-01 Delta_et -0.2021702E+00 Pxc 0.7073077E+01 Qxc -0.4412851E+01 3,-1 77 3 -1 -1.899190 0.757264 3.196589 Rho 0.2262762E+00 |GRAD(Rho)| 0.1413856E-12 GRAD(Rho)x 0.7359033E-13 GRAD(Rho)y -0.6392510E-13 GRAD(Rho)z -0.1024106E-12 Laplacian 0.8943800E+00 (-1/4)Del**2(Rho)) -0.2235950E+00 Diamond 0.2915342E+01 Metallicity 0.6473750E+01 Ellipticity 0.1989974E-02 Gb(Abramov) 0.3903131E+00 Vb(Abramov) -0.5570311E+00 Hb(Abramov) -0.1667180E+00 Ex_ueg -0.1018365E+00 Ec_ueg -0.1349559E-01 Delta_ex -0.1062346E+00 Delta_ec 0.1977744E-01 Delta_et -0.2719541E+00 Pxc 0.7545913E+01 Qxc -0.5371503E+01 3,-1 78 3 -1 -0.929648 -0.347317 1.761046 Rho 0.7912471E-01 |GRAD(Rho)| 0.2532322E-15 GRAD(Rho)x 0.1333586E-15 GRAD(Rho)y -0.8339717E-16 GRAD(Rho)z -0.1984615E-15 Laplacian 0.3236666E+00 (-1/4)Del**2(Rho)) -0.8091666E-01 Diamond 0.3019119E+00 Metallicity 0.3104813E+01 Ellipticity 0.2303698E-01 Gb(Abramov) 0.9581629E-01 Vb(Abramov) -0.1107159E+00 Hb(Abramov) -0.1489963E-01 Ex_ueg -0.2508811E-01 Ec_ueg -0.4078948E-02 Delta_ex -0.2986175E-01 Delta_ec 0.9429014E-02 Delta_et -0.1114073E+00 Pxc 0.6150632E+01 Qxc -0.3167006E+01 3,-1 79 3 -1 1.530438 1.359027 1.327239 Rho 0.2006636E+00 |GRAD(Rho)| 0.9070311E-14 GRAD(Rho)x -0.4531726E-14 GRAD(Rho)y 0.4407133E-14 GRAD(Rho)z -0.6504704E-14 Laplacian 0.8184178E+00 (-1/4)Del**2(Rho)) -0.2046044E+00 Diamond 0.2734910E+01 Metallicity 0.5790984E+01 Ellipticity 0.4527806E-01 Gb(Abramov) 0.3338798E+00 Vb(Abramov) -0.4631552E+00 Hb(Abramov) -0.1292754E+00 Ex_ueg -0.8676471E-01 Ec_ueg -0.1176243E-01 Delta_ex -0.9712116E-01 Delta_ec 0.2386536E-01 Delta_et -0.3441609E+00 Pxc 0.7376424E+01 Qxc -0.4069545E+01 3,-1 80 3 -1 1.760770 -0.079537 2.054684 Rho 0.6208748E-01 |GRAD(Rho)| 0.1657380E-14 GRAD(Rho)x 0.1596522E-15 GRAD(Rho)y -0.1515018E-14 GRAD(Rho)z 0.6527962E-15 Laplacian 0.2442359E+00 (-1/4)Del**2(Rho)) -0.6105898E-01 Diamond 0.1648615E+00 Metallicity 0.2746695E+01 Ellipticity 0.2640622E-01 Gb(Abramov) 0.6865771E-01 Vb(Abramov) -0.7625644E-01 Hb(Abramov) -0.7598734E-02 Ex_ueg -0.1815754E-01 Ec_ueg -0.3093181E-02 Delta_ex -0.2119643E-01 Delta_ec 0.7188869E-02 Delta_et -0.8009491E-01 Pxc 0.5870185E+01 Qxc -0.2948508E+01 3,-1 81 3 -1 1.627377 -0.087291 -0.983151 Rho 0.5455415E-01 |GRAD(Rho)| 0.5440775E-16 GRAD(Rho)x -0.2031736E-16 GRAD(Rho)y 0.3675488E-16 GRAD(Rho)z -0.3459028E-16 Laplacian 0.2136631E+00 (-1/4)Del**2(Rho)) -0.5341578E-01 Diamond 0.1223192E+00 Metallicity 0.2530831E+01 Ellipticity 0.7941009E-02 Gb(Abramov) 0.5814158E-01 Vb(Abramov) -0.6286737E-01 Hb(Abramov) -0.4725796E-02 Ex_ueg -0.1528113E-01 Ec_ueg -0.2668115E-02 Delta_ex -0.1799328E-01 Delta_ec 0.6388181E-02 Delta_et -0.6891128E-01 Pxc 0.5727313E+01 Qxc -0.2816651E+01 3,-1 82 3 +3 1.104772 -0.251562 0.601706 Rho 0.8013600E-02 |GRAD(Rho)| 0.1176614E-16 GRAD(Rho)x -0.8888233E-17 GRAD(Rho)y 0.6691165E-17 GRAD(Rho)z -0.3830089E-17 Laplacian 0.2962768E-01 (-1/4)Del**2(Rho)) -0.7406920E-02 Diamond 0.4029143E-03 Metallicity 0.7463828E+00 Ellipticity -0.6662977E+00 Gb(Abramov) 0.5859346E-02 Vb(Abramov) -0.4311772E-02 Hb(Abramov) 0.1547574E-02 Ex_ueg -0.1184373E-02 Ec_ueg -0.2788198E-03 Delta_ex -0.1172546E-02 Delta_ec 0.1364998E-03 Delta_et -0.1148680E-02 Pxc 0.4247809E+01 Qxc -0.8590093E+01 3,+3 83 3 -1 -1.990605 -0.562234 2.690662 Rho 0.1248585E+00 |GRAD(Rho)| 0.9034862E-13 GRAD(Rho)x 0.6074402E-13 GRAD(Rho)y 0.6672485E-13 GRAD(Rho)z -0.4564081E-14 Laplacian 0.4648286E+00 (-1/4)Del**2(Rho)) -0.1162071E+00 Diamond 0.7695468E+00 Metallicity 0.4623993E+01 Ellipticity 0.1472896E+00 Gb(Abramov) 0.1670283E+00 Vb(Abramov) -0.2178494E+00 Hb(Abramov) -0.5082113E-01 Ex_ueg -0.4609026E-01 Ec_ueg -0.6854102E-02 Delta_ex -0.4792039E-01 Delta_ec 0.1264527E-01 Delta_et -0.1641935E+00 Pxc 0.6724479E+01 Qxc -0.3789590E+01 3,-1 84 3 -1 -0.979361 1.103913 2.047312 Rho 0.1281601E+00 |GRAD(Rho)| 0.1367759E-13 GRAD(Rho)x -0.4186640E-14 GRAD(Rho)y 0.9549056E-14 GRAD(Rho)z -0.8852341E-14 Laplacian 0.5023769E+00 (-1/4)Del**2(Rho)) -0.1255942E+00 Diamond 0.8376499E+00 Metallicity 0.4468600E+01 Ellipticity 0.5041071E-02 Gb(Abramov) 0.1772679E+00 Vb(Abramov) -0.2289415E+00 Hb(Abramov) -0.5167365E-01 Ex_ueg -0.4772238E-01 Ec_ueg -0.7060476E-02 Delta_ex -0.5186255E-01 Delta_ec 0.1313233E-01 Delta_et -0.1704811E+00 Pxc 0.6759089E+01 Qxc -0.3949226E+01 3,-1 85 3 -1 2.259577 -1.172932 2.898483 Rho 0.2216567E+00 |GRAD(Rho)| 0.4258654E-12 GRAD(Rho)x -0.3290304E-12 GRAD(Rho)y -0.2036897E-13 GRAD(Rho)z -0.2696024E-12 Laplacian 0.8284408E+00 (-1/4)Del**2(Rho)) -0.2071102E+00 Diamond 0.2657580E+01 Metallicity 0.6752842E+01 Ellipticity 0.2029719E-01 Gb(Abramov) 0.3711705E+00 Vb(Abramov) -0.5352309E+00 Hb(Abramov) -0.1640603E+00 Ex_ueg -0.9907398E-01 Ec_ueg -0.1318032E-01 Delta_ex -0.9801468E-01 Delta_ec 0.1867594E-01 Delta_et -0.2575677E+00 Pxc 0.7516812E+01 Qxc -0.5248180E+01 3,-1 86 3 -1 -2.965246 -1.248616 3.368087 Rho 0.3391314E+00 |GRAD(Rho)| 0.3665409E-15 GRAD(Rho)x -0.2729013E-15 GRAD(Rho)y 0.2434851E-15 GRAD(Rho)z 0.2433356E-16 Laplacian -0.1706474E+01 (-1/4)Del**2(Rho)) 0.4266185E+00 Diamond 0.6270813E+01 Metallicity -0.6659784E+01 Ellipticity 0.3806397E-02 Gb(Abramov) 0.1891189E+00 Vb(Abramov) -0.8048562E+00 Hb(Abramov) -0.6157374E+00 Ex_ueg -0.1746663E+00 Ec_ueg -0.2156219E-01 Delta_ex 0.1742608E+00 Delta_ec 0.5880661E-01 Delta_et -0.1432328E+01 Pxc 0.8100583E+01 Qxc 0.2963285E+01 3,-1 87 3 -1 1.221264 -2.077027 2.451516 Rho 0.2204252E+00 |GRAD(Rho)| 0.8516736E-16 GRAD(Rho)x 0.1531436E-16 GRAD(Rho)y 0.8359199E-16 GRAD(Rho)z 0.5597194E-17 Laplacian 0.8380402E+00 (-1/4)Del**2(Rho)) -0.2095101E+00 Diamond 0.2656481E+01 Metallicity 0.6613791E+01 Ellipticity 0.1843600E-01 Gb(Abramov) 0.3706160E+00 Vb(Abramov) -0.5317220E+00 Hb(Abramov) -0.1611060E+00 Ex_ueg -0.9834074E-01 Ec_ueg -0.1309647E-01 Delta_ex -0.9892444E-01 Delta_ec 0.1877411E-01 Delta_et -0.2582546E+00 Pxc 0.7508949E+01 Qxc -0.5269194E+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 55 40 45 39 61 47 60 70 62 57 81 73 74 53 87 85 80 69 48 49 77 83 84 78 75 76 64 63 72 86 43 79 44 46 56 59 36 66 65 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 15 20 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 32 31 25 25 25 29 25 28 28 29 30 1.889564 2.079436 1.984618 1.736278 2.175456 1.965906 2.049312 1.940156 1.748811 1.747497 2.320573 2.262380 1.943361 2.036468 1.748952 1.746945 2.264434 2.336556 1.895254 2.076294 1.737055 1.986086 1.965037 2.162645 1.872548 1.870012 1.750445 1.750550 0.979034 0.978980 1.827580 1.697077 1.777717 2.853614 1.647492 1.829268 1.647423 1.778402 1.696726 1.890125 2.080045 1.985485 1.736343 2.175953 1.966658 2.049836 1.940792 1.748847 1.747517 2.320996 2.263684 1.943993 2.036989 1.748981 1.746962 2.265734 2.336975 1.895812 2.076898 1.737133 1.986933 1.965761 2.163127 1.873193 1.870656 1.750499 1.750602 0.979197 0.979143 1.827907 1.697210 1.777786 2.854665 1.647549 1.829562 1.647485 1.778474 1.696861 23 25 23 21 25 26 25 23 24 21 27 27 23 24 21 21 27 27 23 25 21 23 23 25 23 23 21 21 17 18 24 23 21 31 21 21 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O V O O V O O H H 2.3602 -0.8930 2.1941 -0.9350 2.1916 -0.8954 2.3591 -0.9643 2.2150 -0.9632 -0.7258 -0.7345 -0.7257 -0.7343 -0.7264 -0.7154 -0.7911 -0.7914 -0.7148 -0.7268 -0.9909 -0.8972 -1.1010 -0.8198 1.9045 -0.9923 -0.8185 1.9036 -1.0976 -0.8965 0.2614 0.2619 1.9619 1.9511 1.9924 1.9386 1.9922 1.9508 1.9623 1.9471 1.9519 1.9473 1.9696 1.9687 1.9697 1.9686 1.8897 1.9721 1.9698 1.9698 1.9719 1.8895 1.9517 1.9655 1.9492 1.9743 1.8978 1.9516 1.9744 1.8993 1.9493 1.9657 0.6279 0.6274 6.0895 4.9124 6.1107 4.9711 6.1123 4.9150 6.0903 4.9892 6.1413 4.9877 4.7257 4.7350 4.7254 4.7351 4.8049 4.7103 4.7910 4.7913 4.7100 4.8055 5.0125 4.9048 5.1270 4.8208 6.1468 5.0141 4.8194 6.1465 5.1236 4.9039 0.1107 0.1107 3.5885 0.0295 3.7028 0.0253 3.7039 0.0296 3.5883 0.0281 3.6919 0.0282 0.0306 0.0307 0.0306 0.0307 0.0318 0.0330 0.0303 0.0303 0.0329 0.0318 0.0267 0.0268 0.0248 0.0247 3.0510 0.0266 0.0247 3.0506 0.0248 0.0269 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 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O V O O V O O H H 3.181121 -1.150131 3.133136 -1.211206 3.132692 -1.153393 3.182123 -1.223260 3.077637 -1.222263 -1.008340 -1.010978 -1.008532 -1.010717 -0.683317 -0.969371 -1.069360 -1.069757 -0.968046 -0.683716 -1.128970 -1.019090 -1.160494 -0.921188 2.020751 -1.129455 -0.920262 2.021837 -1.158918 -1.017980 0.074538 0.074909 2.340914 -0.918387 2.355297 -0.940697 2.354926 -0.919045 2.340782 -0.959357 2.293455 -0.958391 -0.794279 -0.789789 -0.793960 -0.789826 -0.829722 -0.735470 -0.854476 -0.854862 -0.734959 -0.830675 -0.898509 -0.877323 -0.866243 -0.802446 1.591874 -0.899972 -0.801586 1.592610 -0.865429 -0.875425 0.360449 0.360520 2.486781 -0.983903 2.440462 -1.046186 2.443889 -0.981952 2.484681 -1.049461 2.385666 -1.057942 -0.808992 -0.765610 -0.811561 -0.764076 -0.825351 -0.736342 -0.853445 -0.856436 -0.740500 -0.837146 -0.959353 -0.900235 -0.904279 -0.765322 1.608385 -0.960197 -0.763703 1.608237 -0.908448 -0.899636 0.364816 0.357157 -1.65959154 -1.27071271 -2.85963882 3.54210235 -18.21105751 23.85908348 -13.16450825 0.54442483 -4.77968525 17.66663268 -179.5551 246.3470 -99.9086 -210.2855 -22.9200 -266.3221 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 Mar09-2024 16:31:51 Nodes: 1 Procs: 1 0 Mar09-2024 16:31:52 Nodes: 1 Procs: 1 Mar09-2024 16:31:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 16:31:53 Nodes: 1 Procs: 1 Mar09-2024 16:31:55 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 16:31:56 Nodes: 1 Procs: 1 Mar09-2024 16:31:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 16:31:57 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -9.59698504 -9.77148824 -9.77732673 -9.78103185 -9.78223968 -9.78295314 -9.78317849 -9.78335926 -9.78408783 -9.78425778 -9.78440140 -9.78509115 -9.78520457 -9.78550836 -9.78558462 -9.78563025 -9.78567700 -9.78575632 -9.78581229 -9.78590921 -9.78606705 -9.78615957 -9.78618287 -9.78628886 -9.78645657 -9.78659172 -9.78674335 -9.78688159 -9.78699425 -9.78704893 -9.78708792 -9.78711627 -9.78715658 -9.78715896 GEOMETRY CONVERGED