ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2021 13:29:52 Vanadium (TZP, 2p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.03 0.77 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 Mar18-2021 13:29:52 Nodes: 1 Procs: 1 Mar18-2021 13:29:53 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2021 13:29:53 Vanadium (TZP, 2p frozen) kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar18-2021 13:29:52 Nodes: 1 Procs: 1 Mar18-2021 13:29:53 Nodes: 1 Procs: 1 0 Mar18-2021 13:29:53 Nodes: 1 Procs: 1 Mar18-2021 13:29:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2021 13:29:55 Vanadium (TZP, 2p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 692.5779000000003 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.V ADF 2019 Mar18-2021 13:29:53 1 1 Vanadium TZP 2p t21.O ADF 2019 Mar18-2021 13:29:54 1 1 Oxygen TZP 1s 1 1 -9.30163919 0.00071634 0.00100000 T 0.00020047 0.00066667 T 0.00071634 0.00020047 0.01004011 0.01000000 F 0.00236569 0.00666667 T Cartesian 692.5779000000003 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2 2 CONVERGED -9.30158028 0.00022619 0.00100000 T 0.00008065 0.00066667 T 0.00022619 0.00008065 0.00574201 0.01000000 T 0.00178162 0.00666667 T NOSYM -7 V V V O O O O O O O O O O V V V O O O O O O O O V O O O 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 1.000000 298.150000 19749.6864 23099.0233 38993.1120 1 NOSYM 298.15 45.486 38.117 121.078 204.681 0.889 0.889 61.272 63.050 2.981 2.981 99.722 105.684 5729.37 251.98 6160.22 1.897648 -18.037 -16.039 -11.129 -9.889 4.245 19.903 24.913 25.092 31.424 33.426 37.525 42.697 53.469 55.998 57.167 100.589 114.508 121.979 127.936 135.952 144.366 148.630 188.875 190.401 194.766 199.731 202.726 208.176 209.335 247.427 251.790 264.251 266.859 276.784 288.734 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4.194718 9.507234 2.961467 2.037039 11.546311 2.326529 4.027005 18.540764 1.382284 4.158756 15.998284 3.034345 -0.822168 16.251260 0.639136 0.439562 16.445787 4.168774 4.662676 16.452674 3.477314 7.443710 16.593521 3.053103 1.952734 16.744632 6.045142 6.739583 16.078053 3.359428 -0.752284 12.060213 4.919112 1.034043 13.375641 2.147091 0.826015 14.092560 1 3 -3 3.057074 2.385618 9.764025 Rho 0.1070704E+05 3,-3 2 3 -3 4.375292 5.471829 9.994233 Rho 0.1070704E+05 3,-3 3 3 -3 4.028182 7.530973 12.625980 Rho 0.1070705E+05 3,-3 4 3 -3 2.203374 0.573839 15.896852 Rho 0.1070704E+05 3,-3 5 3 -3 2.675646 3.726115 16.939669 Rho 0.1070707E+05 3,-3 6 3 -3 4.449223 6.347030 15.810936 Rho 0.1070705E+05 3,-3 7 3 -3 3.402173 0.753011 12.765845 Rho 0.1070705E+05 3,-3 8 3 -3 4.868076 6.289463 8.627613 Rho 0.3192647E+03 3,-3 9 3 -3 5.687836 4.790056 10.737946 Rho 0.3193101E+03 3,-3 10 3 -3 1.656057 1.868429 9.025385 Rho 0.3192658E+03 3,-3 11 3 -3 4.358239 1.620720 9.073897 Rho 0.3192858E+03 3,-3 12 3 -3 3.520050 6.631439 11.120040 Rho 0.3189358E+03 3,-3 13 3 -3 5.503535 8.264253 12.407452 Rho 0.3192801E+03 3,-3 14 3 -3 4.105322 6.365587 14.022343 Rho 0.3189282E+03 3,-3 15 3 -3 2.879632 8.695664 12.932222 Rho 0.3192741E+03 3,-3 16 3 -3 3.166695 4.194718 9.507234 Rho 0.3189344E+03 3,-3 17 3 -3 2.961467 2.037039 11.546311 Rho 0.3189271E+03 3,-3 18 3 -3 2.326529 4.027005 18.540764 Rho 0.3192666E+03 3,-3 19 3 -3 1.382284 4.158756 15.998284 Rho 0.3193014E+03 3,-3 20 3 -3 3.034345 -0.822168 16.251260 Rho 0.3192772E+03 3,-3 21 3 -3 0.639136 0.439562 16.445787 Rho 0.3192750E+03 3,-3 22 3 -3 4.168774 4.662676 16.452674 Rho 0.3189389E+03 3,-3 23 3 -3 3.477314 7.443710 16.593521 Rho 0.3192835E+03 3,-3 24 3 -3 3.053103 1.952734 16.744632 Rho 0.3189401E+03 3,-3 25 3 -3 6.045142 6.739583 16.078053 Rho 0.3192711E+03 3,-3 26 3 -3 3.359428 -0.752284 12.060213 Rho 0.3192758E+03 3,-3 27 3 -3 4.919112 1.034043 13.375641 Rho 0.3192934E+03 3,-3 28 3 -3 2.147091 0.826015 14.092560 Rho 0.3189400E+03 3,-3 29 3 -1 2.005903 3.950444 16.454621 Rho 0.2235525E+00 |GRAD(Rho)| 0.2938397E-13 GRAD(Rho)x 0.2126339E-13 GRAD(Rho)y -0.1611107E-13 GRAD(Rho)z 0.1231745E-13 Laplacian 0.9052687E+00 (-1/4)Del**2(Rho)) -0.2263172E+00 Diamond 0.3406983E+01 Metallicity 0.6268084E+01 Ellipticity 0.9724832E-02 Gb(Abramov) 0.3873073E+00 Vb(Abramov) -0.5482974E+00 Hb(Abramov) -0.1609901E+00 Ex_ueg -0.1002054E+00 Ec_ueg -0.1330956E-01 Delta_ex -0.1101089E+00 Delta_ec 0.2530012E-01 Delta_et -0.3690602E+00 Pxc 0.7528829E+01 Qxc -0.4352110E+01 3,-1 30 3 -1 3.123025 3.300681 9.640922 Rho 0.1358801E+00 |GRAD(Rho)| 0.5006151E-13 GRAD(Rho)x 0.3723116E-13 GRAD(Rho)y -0.2111089E-13 GRAD(Rho)z 0.2596779E-13 Laplacian 0.6023134E+00 (-1/4)Del**2(Rho)) -0.1505784E+00 Diamond 0.1246416E+01 Metallicity 0.4108817E+01 Ellipticity 0.2087806E-01 Gb(Abramov) 0.2035021E+00 Vb(Abramov) -0.2564258E+00 Hb(Abramov) -0.5292370E-01 Ex_ueg -0.5159323E-01 Ec_ueg -0.7545856E-02 Delta_ex -0.6498677E-01 Delta_ec 0.1895405E-01 Delta_et -0.2552372E+00 Pxc 0.6837292E+01 Qxc -0.3428648E+01 3,-1 31 3 -1 3.422844 4.212503 16.692209 Rho 0.1366580E+00 |GRAD(Rho)| 0.6106555E-14 GRAD(Rho)x -0.3025199E-14 GRAD(Rho)y -0.5301203E-14 GRAD(Rho)z 0.1882420E-15 Laplacian 0.6038222E+00 (-1/4)Del**2(Rho)) -0.1509556E+00 Diamond 0.1259759E+01 Metallicity 0.4137733E+01 Ellipticity 0.1034032E-01 Gb(Abramov) 0.2047393E+00 Vb(Abramov) -0.2585231E+00 Hb(Abramov) -0.5378379E-01 Ex_ueg -0.5198745E-01 Ec_ueg -0.7594984E-02 Delta_ex -0.6525421E-01 Delta_ec 0.1901004E-01 Delta_et -0.2563263E+00 Pxc 0.6844971E+01 Qxc -0.3432619E+01 3,-1 32 3 -1 3.773525 4.814908 9.750441 Rho 0.1378531E+00 |GRAD(Rho)| 0.2551640E-15 GRAD(Rho)x 0.2534301E-16 GRAD(Rho)y -0.2218097E-15 GRAD(Rho)z 0.1235591E-15 Laplacian 0.6122550E+00 (-1/4)Del**2(Rho)) -0.1530637E+00 Diamond 0.1286940E+01 Metallicity 0.4140395E+01 Ellipticity 0.4993567E-02 Gb(Abramov) 0.2076666E+00 Vb(Abramov) -0.2622694E+00 Hb(Abramov) -0.5460281E-01 Ex_ueg -0.5259452E-01 Ec_ueg -0.7670532E-02 Delta_ex -0.6625656E-01 Delta_ec 0.1916163E-01 Delta_et -0.2586734E+00 Pxc 0.6856698E+01 Qxc -0.3457774E+01 3,-1 33 3 -1 3.948505 6.914741 16.215986 Rho 0.2212260E+00 |GRAD(Rho)| 0.7829219E-13 GRAD(Rho)x 0.7828949E-13 GRAD(Rho)y -0.3896110E-15 GRAD(Rho)z -0.5198419E-15 Laplacian 0.8937845E+00 (-1/4)Del**2(Rho)) -0.2234461E+00 Diamond 0.3319590E+01 Metallicity 0.6238891E+01 Ellipticity 0.1048577E-01 Gb(Abramov) 0.3813067E+00 Vb(Abramov) -0.5391673E+00 Hb(Abramov) -0.1578606E+00 Ex_ueg -0.9881738E-01 Ec_ueg -0.1315098E-01 Delta_ex -0.1084165E+00 Delta_ec 0.2502388E-01 Delta_et -0.3644767E+00 Pxc 0.7514067E+01 Qxc -0.4332522E+01 3,-1 34 3 -1 3.781073 7.070668 11.863960 Rho 0.1371881E+00 |GRAD(Rho)| 0.9493762E-15 GRAD(Rho)x 0.2981914E-15 GRAD(Rho)y 0.6029379E-15 GRAD(Rho)z 0.6699724E-15 Laplacian 0.6109294E+00 (-1/4)Del**2(Rho)) -0.1527323E+00 Diamond 0.1276495E+01 Metallicity 0.4116070E+01 Ellipticity 0.2366043E-01 Gb(Abramov) 0.2065977E+00 Vb(Abramov) -0.2604631E+00 Hb(Abramov) -0.5386538E-01 Ex_ueg -0.5225648E-01 Ec_ueg -0.7628481E-02 Delta_ex -0.6603636E-01 Delta_ec 0.1913641E-01 Delta_et -0.2580874E+00 Pxc 0.6850182E+01 Qxc -0.3450823E+01 3,-1 35 3 -1 3.436467 8.134062 12.784278 Rho 0.2196836E+00 |GRAD(Rho)| 0.1170339E-11 GRAD(Rho)x 0.8358158E-12 GRAD(Rho)y -0.7784871E-12 GRAD(Rho)z -0.2550761E-12 Laplacian 0.8837474E+00 (-1/4)Del**2(Rho)) -0.2209369E+00 Diamond 0.3251965E+01 Metallicity 0.6236598E+01 Ellipticity 0.1324680E-01 Gb(Abramov) 0.3769403E+00 Vb(Abramov) -0.5329438E+00 Hb(Abramov) -0.1560035E+00 Ex_ueg -0.9789983E-01 Ec_ueg -0.1304602E-01 Delta_ex -0.1069954E+00 Delta_ec 0.2475678E-01 Delta_et -0.3601683E+00 Pxc 0.7504193E+01 Qxc -0.4321864E+01 3,-1 36 3 -1 5.272855 6.551569 15.949881 Rho 0.2191879E+00 |GRAD(Rho)| 0.5694179E-15 GRAD(Rho)x -0.5036839E-15 GRAD(Rho)y -0.2156440E-15 GRAD(Rho)z 0.1550384E-15 Laplacian 0.8817104E+00 (-1/4)Del**2(Rho)) -0.2204276E+00 Diamond 0.3234964E+01 Metallicity 0.6227516E+01 Ellipticity 0.1286228E-01 Gb(Abramov) 0.3757378E+00 Vb(Abramov) -0.5310479E+00 Hb(Abramov) -0.1553102E+00 Ex_ueg -0.9760539E-01 Ec_ueg -0.1301231E-01 Delta_ex -0.1066846E+00 Delta_ec 0.2470643E-01 Delta_et -0.3593081E+00 Pxc 0.7501005E+01 Qxc -0.4318090E+01 3,-1 37 3 -1 1.395825 0.502774 16.181261 Rho 0.2202250E+00 |GRAD(Rho)| 0.1080978E-12 GRAD(Rho)x 0.9986245E-13 GRAD(Rho)y 0.3475735E-14 GRAD(Rho)z -0.4123770E-13 Laplacian 0.8858708E+00 (-1/4)Del**2(Rho)) -0.2214677E+00 Diamond 0.3269103E+01 Metallicity 0.6247225E+01 Ellipticity 0.1073312E-01 Gb(Abramov) 0.3782382E+00 Vb(Abramov) -0.5350088E+00 Hb(Abramov) -0.1567705E+00 Ex_ueg -0.9822165E-01 Ec_ueg -0.1308285E-01 Delta_ex -0.1073162E+00 Delta_ec 0.2479703E-01 Delta_et -0.3608554E+00 Pxc 0.7507667E+01 Qxc -0.4327785E+01 3,-1 38 3 -1 2.852754 2.825934 16.836485 Rho 0.1384264E+00 |GRAD(Rho)| 0.3923838E-12 GRAD(Rho)x -0.8262142E-13 GRAD(Rho)y 0.3819515E-12 GRAD(Rho)z 0.3538099E-13 Laplacian 0.6118764E+00 (-1/4)Del**2(Rho)) -0.1529691E+00 Diamond 0.1294681E+01 Metallicity 0.4171711E+01 Ellipticity 0.3868421E-02 Gb(Abramov) 0.2083366E+00 Vb(Abramov) -0.2637040E+00 Hb(Abramov) -0.5536746E-01 Ex_ueg -0.5288635E-01 Ec_ueg -0.7706804E-02 Delta_ex -0.6630293E-01 Delta_ec 0.1917375E-01 Delta_et -0.2591122E+00 Pxc 0.6862293E+01 Qxc -0.3458005E+01 3,-1 39 3 -1 4.069973 6.949495 13.340611 Rho 0.1385671E+00 |GRAD(Rho)| 0.1089969E-14 GRAD(Rho)x 0.9915610E-16 GRAD(Rho)y -0.1009940E-14 GRAD(Rho)z 0.3977698E-15 Laplacian 0.6238464E+00 (-1/4)Del**2(Rho)) -0.1559616E+00 Diamond 0.1322081E+01 Metallicity 0.4098602E+01 Ellipticity 0.2880109E-01 Gb(Abramov) 0.2105118E+00 Vb(Abramov) -0.2650621E+00 Hb(Abramov) -0.5455023E-01 Ex_ueg -0.5295805E-01 Ec_ueg -0.7715711E-02 Delta_ex -0.6762107E-01 Delta_ec 0.1955350E-01 Delta_et -0.2643106E+00 Pxc 0.6863664E+01 Qxc -0.3458260E+01 3,-1 40 3 -1 3.728449 1.989219 9.406228 Rho 0.2221782E+00 |GRAD(Rho)| 0.2662040E-13 GRAD(Rho)x 0.8073463E-14 GRAD(Rho)y 0.2395869E-13 GRAD(Rho)z 0.8333425E-14 Laplacian 0.8967940E+00 (-1/4)Del**2(Rho)) -0.2241985E+00 Diamond 0.3350470E+01 Metallicity 0.6262622E+01 Ellipticity 0.9233120E-02 Gb(Abramov) 0.3834774E+00 Vb(Abramov) -0.5427563E+00 Hb(Abramov) -0.1592789E+00 Ex_ueg -0.9938487E-01 Ec_ueg -0.1321585E-01 Delta_ex -0.1089125E+00 Delta_ec 0.2510635E-01 Delta_et -0.3659602E+00 Pxc 0.7520128E+01 Qxc -0.4338044E+01 3,-1 41 3 -1 5.055383 5.120179 10.377373 Rho 0.2245459E+00 |GRAD(Rho)| 0.5313174E-15 GRAD(Rho)x 0.3948656E-15 GRAD(Rho)y -0.2387555E-15 GRAD(Rho)z -0.2633917E-15 Laplacian 0.9097228E+00 (-1/4)Del**2(Rho)) -0.2274307E+00 Diamond 0.3442268E+01 Metallicity 0.6283661E+01 Ellipticity 0.9385462E-02 Gb(Abramov) 0.3898033E+00 Vb(Abramov) -0.5521760E+00 Hb(Abramov) -0.1623727E+00 Ex_ueg -0.1007996E+00 Ec_ueg -0.1337736E-01 Delta_ex -0.1107743E+00 Delta_ec 0.2539783E-01 Delta_et -0.3706985E+00 Pxc 0.7535084E+01 Qxc -0.4361566E+01 3,-1 42 3 -1 2.493441 3.882302 17.765969 Rho 0.2185775E+00 |GRAD(Rho)| 0.2962716E-14 GRAD(Rho)x 0.6856582E-15 GRAD(Rho)y -0.5227903E-15 GRAD(Rho)z -0.2834475E-14 Laplacian 0.8812103E+00 (-1/4)Del**2(Rho)) -0.2203026E+00 Diamond 0.3223579E+01 Metallicity 0.6202153E+01 Ellipticity 0.1184990E-01 Gb(Abramov) 0.3745935E+00 Vb(Abramov) -0.5288843E+00 Hb(Abramov) -0.1542909E+00 Ex_ueg -0.9724312E-01 Ec_ueg -0.1297082E-01 Delta_ex -0.1065578E+00 Delta_ec 0.2472374E-01 Delta_et -0.3594749E+00 Pxc 0.7497068E+01 Qxc -0.4309940E+01 3,-1 43 3 -1 4.296705 5.496411 16.135514 Rho 0.1378649E+00 |GRAD(Rho)| 0.1022344E-14 GRAD(Rho)x 0.1221525E-15 GRAD(Rho)y 0.9648533E-15 GRAD(Rho)z -0.3151574E-15 Laplacian 0.6147863E+00 (-1/4)Del**2(Rho)) -0.1536966E+00 Diamond 0.1291302E+01 Metallicity 0.4123935E+01 Ellipticity 0.2557352E-01 Gb(Abramov) 0.2081035E+00 Vb(Abramov) -0.2625104E+00 Hb(Abramov) -0.5440693E-01 Ex_ueg -0.5260051E-01 Ec_ueg -0.7671277E-02 Delta_ex -0.6651965E-01 Delta_ec 0.1921877E-01 Delta_et -0.2594124E+00 Pxc 0.6856813E+01 Qxc -0.3461182E+01 3,-1 44 3 -1 3.955829 6.062157 10.570254 Rho 0.1366740E+00 |GRAD(Rho)| 0.3026127E-15 GRAD(Rho)x 0.2385756E-15 GRAD(Rho)y -0.1538803E-15 GRAD(Rho)z 0.1047710E-15 Laplacian 0.6041853E+00 (-1/4)Del**2(Rho)) -0.1510463E+00 Diamond 0.1259854E+01 Metallicity 0.4136052E+01 Ellipticity 0.8395242E-02 Gb(Abramov) 0.2048201E+00 Vb(Abramov) -0.2585939E+00 Hb(Abramov) -0.5377380E-01 Ex_ueg -0.5199554E-01 Ec_ueg -0.7595992E-02 Delta_ex -0.6528575E-01 Delta_ec 0.1900408E-01 Delta_et -0.2562237E+00 Pxc 0.6845128E+01 Qxc -0.3435355E+01 3,-1 45 3 -1 3.012702 2.197803 10.665031 Rho 0.1393618E+00 |GRAD(Rho)| 0.3879080E-15 GRAD(Rho)x 0.3015493E-16 GRAD(Rho)y 0.2405939E-15 GRAD(Rho)z -0.3027836E-15 Laplacian 0.6266569E+00 (-1/4)Del**2(Rho)) -0.1566642E+00 Diamond 0.1338467E+01 Metallicity 0.4119297E+01 Ellipticity 0.2149279E-01 Gb(Abramov) 0.2120006E+00 Vb(Abramov) -0.2673369E+00 Hb(Abramov) -0.5533634E-01 Ex_ueg -0.5336341E-01 Ec_ueg -0.7766036E-02 Delta_ex -0.6803018E-01 Delta_ec 0.1964148E-01 Delta_et -0.2658312E+00 Pxc 0.6871383E+01 Qxc -0.3463598E+01 3,-1 46 3 -1 2.334708 2.117084 9.381499 Rho 0.2186617E+00 |GRAD(Rho)| 0.1417547E-12 GRAD(Rho)x -0.1195238E-12 GRAD(Rho)y 0.5788146E-13 GRAD(Rho)z 0.4957998E-13 Laplacian 0.8783145E+00 (-1/4)Del**2(Rho)) -0.2195786E+00 Diamond 0.3212167E+01 Metallicity 0.6226599E+01 Ellipticity 0.1307721E-01 Gb(Abramov) 0.3742571E+00 Vb(Abramov) -0.5289355E+00 Hb(Abramov) -0.1546785E+00 Ex_ueg -0.9729308E-01 Ec_ueg -0.1297654E-01 Delta_ex -0.1062039E+00 Delta_ec 0.2461524E-01 Delta_et -0.3578363E+00 Pxc 0.7497612E+01 Qxc -0.4314560E+01 3,-1 47 3 -1 2.630950 -0.148133 16.080542 Rho 0.2204250E+00 |GRAD(Rho)| 0.6257333E-15 GRAD(Rho)x -0.2133147E-15 GRAD(Rho)y 0.5522596E-15 GRAD(Rho)z 0.2026039E-15 Laplacian 0.8868644E+00 (-1/4)Del**2(Rho)) -0.2217161E+00 Diamond 0.3276538E+01 Metallicity 0.6249675E+01 Ellipticity 0.1124235E-01 Gb(Abramov) 0.3787530E+00 Vb(Abramov) -0.5357899E+00 Hb(Abramov) -0.1570369E+00 Ex_ueg -0.9834062E-01 Ec_ueg -0.1309646E-01 Delta_ex -0.1074620E+00 Delta_ec 0.2482112E-01 Delta_et -0.3612543E+00 Pxc 0.7508948E+01 Qxc -0.4329458E+01 3,-1 48 3 -1 2.776897 0.783316 13.446806 Rho 0.1368665E+00 |GRAD(Rho)| 0.1697728E-14 GRAD(Rho)x -0.1256289E-14 GRAD(Rho)y 0.8284191E-16 GRAD(Rho)z 0.1138927E-14 Laplacian 0.6050760E+00 (-1/4)Del**2(Rho)) -0.1512690E+00 Diamond 0.1264842E+01 Metallicity 0.4139664E+01 Ellipticity 0.6939148E-02 Gb(Abramov) 0.2052131E+00 Vb(Abramov) -0.2591573E+00 Hb(Abramov) -0.5394415E-01 Ex_ueg -0.5209322E-01 Ec_ueg -0.7608157E-02 Delta_ex -0.6541456E-01 Delta_ec 0.1904613E-01 Delta_et -0.2568933E+00 Pxc 0.6847023E+01 Qxc -0.3434534E+01 3,-1 49 3 -1 2.185669 0.700450 14.982836 Rho 0.1386212E+00 |GRAD(Rho)| 0.2171979E-15 GRAD(Rho)x -0.1004421E-16 GRAD(Rho)y 0.2755332E-16 GRAD(Rho)z -0.2152088E-15 Laplacian 0.6161756E+00 (-1/4)Del**2(Rho)) -0.1540439E+00 Diamond 0.1307411E+01 Metallicity 0.4152325E+01 Ellipticity 0.2126150E-01 Gb(Abramov) 0.2093027E+00 Vb(Abramov) -0.2645614E+00 Hb(Abramov) -0.5525876E-01 Ex_ueg -0.5298560E-01 Ec_ueg -0.7719134E-02 Delta_ex -0.6680645E-01 Delta_ec 0.1933063E-01 Delta_et -0.2613501E+00 Pxc 0.6864190E+01 Qxc -0.3455989E+01 3,-1 50 3 -1 4.186996 0.896395 13.080455 Rho 0.2226432E+00 |GRAD(Rho)| 0.8339851E-15 GRAD(Rho)x 0.8185345E-15 GRAD(Rho)y 0.1235182E-15 GRAD(Rho)z -0.1013687E-15 Laplacian 0.8998150E+00 (-1/4)Del**2(Rho)) -0.2249538E+00 Diamond 0.3366241E+01 Metallicity 0.6263384E+01 Ellipticity 0.1064363E-01 Gb(Abramov) 0.3847978E+00 Vb(Abramov) -0.5446418E+00 Hb(Abramov) -0.1598440E+00 Ex_ueg -0.9966233E-01 Ec_ueg -0.1324755E-01 Delta_ex -0.1093129E+00 Delta_ec 0.2513562E-01 Delta_et -0.3663483E+00 Pxc 0.7523078E+01 Qxc -0.4348925E+01 3,-1 51 3 -1 2.625501 1.279001 16.321450 Rho 0.1367448E+00 |GRAD(Rho)| 0.2512981E-15 GRAD(Rho)x -0.4351330E-16 GRAD(Rho)y -0.1859053E-15 GRAD(Rho)z 0.1633907E-15 Laplacian 0.6066594E+00 (-1/4)Del**2(Rho)) -0.1516648E+00 Diamond 0.1267107E+01 Metallicity 0.4122741E+01 Ellipticity 0.1916218E-01 Gb(Abramov) 0.2053224E+00 Vb(Abramov) -0.2589799E+00 Hb(Abramov) -0.5365753E-01 Ex_ueg -0.5203145E-01 Ec_ueg -0.7600465E-02 Delta_ex -0.6557569E-01 Delta_ec 0.1910598E-01 Delta_et -0.2576669E+00 Pxc 0.6845825E+01 Qxc -0.3432208E+01 3,-1 52 3 -1 4.789800 7.911600 12.513410 Rho 0.2208480E+00 |GRAD(Rho)| 0.9079467E-14 GRAD(Rho)x 0.1420710E-14 GRAD(Rho)y 0.8916214E-14 GRAD(Rho)z -0.9588788E-15 Laplacian 0.8915063E+00 (-1/4)Del**2(Rho)) -0.2228766E+00 Diamond 0.3304016E+01 Metallicity 0.6237031E+01 Ellipticity 0.1031113E-01 Gb(Abramov) 0.3802657E+00 Vb(Abramov) -0.5376549E+00 Hb(Abramov) -0.1573892E+00 Ex_ueg -0.9859231E-01 Ec_ueg -0.1312525E-01 Delta_ex -0.1080923E+00 Delta_ec 0.2496775E-01 Delta_et -0.3635696E+00 Pxc 0.7511654E+01 Qxc -0.4329277E+01 3,-1 53 3 -1 4.276926 6.368066 14.904741 Rho 0.1381373E+00 |GRAD(Rho)| 0.3177676E-12 GRAD(Rho)x 0.9678261E-13 GRAD(Rho)y 0.1423309E-12 GRAD(Rho)z -0.2671166E-12 Laplacian 0.6224803E+00 (-1/4)Del**2(Rho)) -0.1556201E+00 Diamond 0.1314004E+01 Metallicity 0.4086382E+01 Ellipticity 0.2834405E-01 Gb(Abramov) 0.2097339E+00 Vb(Abramov) -0.2638477E+00 Hb(Abramov) -0.5411381E-01 Ex_ueg -0.5273911E-01 Ec_ueg -0.7688507E-02 Delta_ex -0.6742129E-01 Delta_ec 0.1951892E-01 Delta_et -0.2636782E+00 Pxc 0.6859473E+01 Qxc -0.3454150E+01 3,-1 54 3 -1 4.631782 5.893529 9.289011 Rho 0.2180934E+00 |GRAD(Rho)| 0.4244965E-11 GRAD(Rho)x 0.1253676E-11 GRAD(Rho)y 0.2083270E-11 GRAD(Rho)z -0.3479656E-11 Laplacian 0.8783355E+00 (-1/4)Del**2(Rho)) -0.2195839E+00 Diamond 0.3202553E+01 Metallicity 0.6199503E+01 Ellipticity 0.1221167E-01 Gb(Abramov) 0.3732744E+00 Vb(Abramov) -0.5269650E+00 Hb(Abramov) -0.1536905E+00 Ex_ueg -0.9695608E-01 Ec_ueg -0.1293793E-01 Delta_ex -0.1061399E+00 Delta_ec 0.2463592E-01 Delta_et -0.3580292E+00 Pxc 0.7493939E+01 Qxc -0.4308338E+01 3,-1 55 3 -1 3.185020 1.397101 12.140413 Rho 0.1367471E+00 |GRAD(Rho)| 0.1988390E-14 GRAD(Rho)x -0.4414590E-15 GRAD(Rho)y 0.1400910E-14 GRAD(Rho)z -0.1340245E-14 Laplacian 0.6172502E+00 (-1/4)Del**2(Rho)) -0.1543126E+00 Diamond 0.1285724E+01 Metallicity 0.4052117E+01 Ellipticity 0.2221717E-01 Gb(Abramov) 0.2070905E+00 Vb(Abramov) -0.2598684E+00 Hb(Abramov) -0.5277790E-01 Ex_ueg -0.5203263E-01 Ec_ueg -0.7600612E-02 Delta_ex -0.6668097E-01 Delta_ec 0.1936843E-01 Delta_et -0.2610894E+00 Pxc 0.6845848E+01 Qxc -0.3442766E+01 3,-1 56 3 -1 3.382170 -0.024949 12.401719 Rho 0.2202369E+00 |GRAD(Rho)| 0.7403484E-14 GRAD(Rho)x 0.4938359E-14 GRAD(Rho)y -0.9789719E-15 GRAD(Rho)z -0.5428241E-14 Laplacian 0.8889447E+00 (-1/4)Del**2(Rho)) -0.2222362E+00 Diamond 0.3285793E+01 Metallicity 0.6226184E+01 Ellipticity 0.1168261E-01 Gb(Abramov) 0.3787713E+00 Vb(Abramov) -0.5353065E+00 Hb(Abramov) -0.1565352E+00 Ex_ueg -0.9822874E-01 Ec_ueg -0.1308366E-01 Delta_ex -0.1077207E+00 Delta_ec 0.2493744E-01 Delta_et -0.3630762E+00 Pxc 0.7507743E+01 Qxc -0.4319638E+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 46 40 30 45 54 41 44 32 34 52 39 35 53 55 47 37 51 49 42 29 31 38 43 33 36 56 50 48 1 1 1 1 2 2 2 2 3 3 3 3 10 13 14 14 14 14 15 15 15 15 16 16 16 25 25 25 6 7 12 13 4 5 8 12 8 9 10 11 16 25 19 20 23 28 17 18 21 23 21 22 24 26 27 28 1.666110 1.659632 1.830520 1.818568 1.667037 1.655504 1.828544 1.824524 1.826257 1.661963 1.820413 1.664169 1.821450 1.824888 1.662815 1.663189 1.828147 1.822698 1.666109 1.657157 1.828590 1.823566 1.824151 1.661251 1.665054 1.663027 1.658896 1.827768 1.666162 1.659684 1.830756 1.818786 1.667088 1.655550 1.828880 1.824836 1.826451 1.662010 1.820633 1.664217 1.821671 1.825083 1.662865 1.663242 1.828360 1.822884 1.666160 1.657205 1.828917 1.823884 1.824328 1.661296 1.665102 1.663077 1.658949 1.828108 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 V V V O O O O O O O O O O V V V O O O O O O O O V O O O 1.7358 1.7331 1.7290 -0.8729 -0.8283 -0.8705 -0.8493 -1.0276 -0.8544 -1.0096 -0.8629 -1.0273 -1.0169 1.7323 1.7388 1.7283 -0.8702 -0.8364 -0.8591 -0.8613 -1.0239 -0.8518 -1.0230 -0.8667 1.7422 -0.8611 -0.8449 -1.0215 1.9857 1.9863 1.9872 1.9621 1.9645 1.9620 1.9622 1.9500 1.9618 1.9492 1.9625 1.9498 1.9499 1.9860 1.9855 1.9875 1.9620 1.9637 1.9621 1.9621 1.9505 1.9621 1.9503 1.9627 1.9867 1.9623 1.9639 1.9504 6.2121 6.2109 6.2124 4.8882 4.8401 4.8858 4.8640 5.0552 4.8696 5.0386 4.8776 5.0549 5.0455 6.2120 6.2080 6.2122 4.8855 4.8492 4.8740 4.8763 5.0509 4.8667 5.0500 4.8812 6.2054 4.8759 4.8577 5.0485 3.0663 3.0697 3.0714 0.0227 0.0238 0.0228 0.0232 0.0225 0.0230 0.0217 0.0228 0.0226 0.0215 3.0696 3.0676 3.0720 0.0227 0.0235 0.0230 0.0229 0.0225 0.0230 0.0226 0.0228 3.0657 0.0229 0.0233 0.0226 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 V V V O O O O O O O O O O V V V O O O O O O O O V O O O 2.003233 1.998068 2.001060 -0.986895 -0.959266 -0.984512 -0.973040 -1.050634 -0.979138 -1.046220 -0.979686 -1.050713 -1.045732 2.001120 2.000132 2.000683 -0.985358 -0.964879 -0.978254 -0.979237 -1.046723 -0.977347 -1.046264 -0.982370 2.004553 -0.980085 -0.966670 -1.045829 1.611836 1.613837 1.607387 -0.893631 -0.840186 -0.897397 -0.860612 -0.885371 -0.872225 -0.816676 -0.885768 -0.885010 -0.838907 1.615015 1.617248 1.606074 -0.891506 -0.848057 -0.880952 -0.881998 -0.876364 -0.870866 -0.870708 -0.888808 1.616243 -0.882412 -0.851780 -0.868407 1.716828 1.647862 1.694572 -0.886922 -0.845447 -0.901683 -0.893550 -0.928225 -0.892870 -0.867878 -0.900825 -0.928597 -0.902626 1.694183 1.664513 1.699360 -0.888544 -0.854691 -0.885907 -0.889898 -0.923168 -0.893223 -0.925461 -0.903475 1.647792 -0.872825 -0.853908 -0.925390 -118.61542059 -129.43956047 -451.44548528 484.38336470 2308.84837112 -582.54145693 -1723.35962357 1949.79221432 -1931.89891064 -4258.64058544 -147.0869 231.4312 -48.8061 -224.6864 -63.9607 -253.1089 Mar18-2021 13:29:52 Nodes: 1 Procs: 1 Mar18-2021 13:29:53 Nodes: 1 Procs: 1 0 Mar18-2021 13:29:53 Nodes: 1 Procs: 1 Mar18-2021 13:29:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2021 13:29:55 Nodes: 1 Procs: 24 *** (NO TITLE) *** -7 -9.30163919 -9.30158028 GEOMETRY CONVERGED