ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 18:08:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 0.37 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 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 18:08:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.02 0.70 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 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 0 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 18:08:11 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.27 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 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 0 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 18:08:11 Nodes: 1 Procs: 1 Mar26-2024 18:08:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 18:08:13 Hydrogen (TZP) kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.01 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 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 0 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 18:08:11 Nodes: 1 Procs: 1 Mar26-2024 18:08:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 18:08:13 Nodes: 1 Procs: 1 Mar26-2024 18:08:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 18:08:14 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 810.4537000000004 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AuxInfo=1/1/N:15;17;1;2;5;7;8;9;10;11;12;13;16;14;3;4;6/rA:19nOOWWOWO1O1O1O1O1O1O1VOO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.922,.0343,-1.5445;.996,1.5645,-1.7184;-.9009,1.6646,-1.344;-1.0177,-1.616,-1.0913;.88,-1.7207,-1.4631;1.8919,-.0859,-1.2504;-1.5051,-2.3309,.4139;3.0327,-.2296,-2.5554;2.8581,-.0092,.1924;-1.4604,2.5769,-2.714;-1.3207,2.6281,.0382;-1.6463,-2.6781,-2.316;.0238,.085,.103;.1455,.2221,1.9087;.9809,-1.2127,2.5766;-1.3237,.3204,2.534;1.075,1.6884,2.3399;.5811,2.393,2.8103;.4439,-1.7869,3.1628;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;15,17,13,16,14/E:(1,2,3,4,5,6)(7,8,9)(10,11,12);(1,2)(3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;3.1,4.1 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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 -8.325 -8.113 -7.983 -7.960 -7.878 -7.528 -7.518 -7.219 -7.192 -7.190 -3.686 -3.684 -3.489 -3.050 -2.736 -2.720 -2.429 -2.316 -2.289 -2.260 A A A A A A A A A A A A A A A A A A A A 0.00000000022778 0.00015697018195 0.00014482127628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 23 1 1 -1.921993 0.034298 -1.544500 0.995955 1.564526 -1.718401 0.879988 -1.720698 -1.463062 -1.505093 -2.330915 0.413931 3.032655 -0.229649 -2.555421 2.858147 -0.009223 0.192430 -1.460437 2.576900 -2.713993 -1.320740 2.628099 0.038196 -1.646302 -2.678072 -2.316047 0.023755 0.085007 0.102986 0.980869 -1.212692 2.576590 -1.323725 0.320389 2.534027 1.075012 1.688447 2.339897 -0.900945 1.664630 -1.343955 -1.017739 -1.616023 -1.091321 1.891898 -0.085894 -1.250414 0.145494 0.222133 1.908744 0.581094 2.392950 2.810292 0.443876 -1.786921 3.162764 1 3 -3 -1.921993 0.034298 -1.544500 Rho 0.3189520E+03 3,-3 2 3 -3 0.995955 1.564526 -1.718401 Rho 0.3189529E+03 3,-3 3 3 -3 0.879988 -1.720698 -1.463062 Rho 0.3189550E+03 3,-3 4 3 -3 -1.505093 -2.330915 0.413931 Rho 0.3193612E+03 3,-3 5 3 -3 3.032655 -0.229649 -2.555421 Rho 0.3193449E+03 3,-3 6 3 -3 2.858147 -0.009223 0.192430 Rho 0.3193565E+03 3,-3 7 3 -3 -1.460437 2.576900 -2.713993 Rho 0.3193472E+03 3,-3 8 3 -3 -1.320740 2.628099 0.038196 Rho 0.3193612E+03 3,-3 9 3 -3 -1.646302 -2.678072 -2.316047 Rho 0.3193468E+03 3,-3 10 3 -3 0.023755 0.085007 0.102986 Rho 0.3188938E+03 3,-3 11 3 -3 0.980869 -1.212692 2.576590 Rho 0.3188303E+03 3,-3 12 3 -3 -1.323725 0.320389 2.534027 Rho 0.3195642E+03 3,-3 13 3 -3 1.075012 1.688447 2.339897 Rho 0.3188279E+03 3,-3 14 3 -3 -0.900945 1.664630 -1.343955 Rho 0.4361415E+07 3,-3 15 3 -3 -1.017739 -1.616023 -1.091321 Rho 0.4361415E+07 3,-3 16 3 -3 1.891898 -0.085894 -1.250414 Rho 0.4361415E+07 3,-3 17 3 -3 0.145494 0.222133 1.908744 Rho 0.1070709E+05 3,-3 18 3 -3 0.581094 2.392950 2.810292 Rho 0.4588529E+00 3,-3 19 3 -3 0.443876 -1.786921 3.162764 Rho 0.4589031E+00 3,-3 20 3 -1 -1.485757 -0.730154 -1.321817 Rho 0.1447737E+00 |GRAD(Rho)| 0.3821789E-15 GRAD(Rho)x 0.1192080E-15 GRAD(Rho)y -0.3600906E-15 GRAD(Rho)z 0.4674267E-16 Laplacian 0.5584577E+00 (-1/4)Del**2(Rho)) -0.1396144E+00 Diamond 0.1087036E+01 Metallicity 0.4925372E+01 Ellipticity 0.5032357E-01 Gb(Abramov) 0.2076851E+00 Vb(Abramov) -0.2757558E+00 Hb(Abramov) -0.6807068E-01 Ex_ueg -0.5614416E-01 Ec_ueg -0.8109799E-02 Delta_ex -0.5948004E-01 Delta_ec 0.1434099E-01 Delta_et -0.1900498E+00 Pxc 0.6923003E+01 Qxc -0.4147554E+01 3,-1 21 3 -1 0.108000 1.597719 -1.530511 Rho 0.1446335E+00 |GRAD(Rho)| 0.6178428E-16 GRAD(Rho)x 0.5041540E-16 GRAD(Rho)y 0.1238701E-16 GRAD(Rho)z 0.3349846E-16 Laplacian 0.5576569E+00 (-1/4)Del**2(Rho)) -0.1394142E+00 Diamond 0.1084200E+01 Metallicity 0.4924486E+01 Ellipticity 0.4991384E-01 Gb(Abramov) 0.2073667E+00 Vb(Abramov) -0.2753192E+00 Hb(Abramov) -0.6795249E-01 Ex_ueg -0.5607168E-01 Ec_ueg -0.8100870E-02 Delta_ex -0.5938053E-01 Delta_ec 0.1432357E-01 Delta_et -0.1897914E+00 Pxc 0.6921686E+01 Qxc -0.4145653E+01 3,-1 22 3 +1 0.431767 0.779568 -0.859741 Rho 0.3330544E-01 |GRAD(Rho)| 0.5669141E-16 GRAD(Rho)x 0.4139964E-17 GRAD(Rho)y 0.4964373E-16 GRAD(Rho)z -0.2706062E-16 Laplacian 0.1276943E+00 (-1/4)Del**2(Rho)) -0.3192358E-01 Diamond 0.2256182E-01 Metallicity 0.1860517E+01 Ellipticity -0.4957671E+01 Gb(Abramov) 0.3118145E-01 Vb(Abramov) -0.3043931E-01 Hb(Abramov) 0.7421322E-03 Ex_ueg -0.7914170E-02 Ec_ueg -0.1515332E-02 Delta_ex -0.8414510E-02 Delta_ec 0.1871096E-02 Delta_et -0.1768328E-01 Pxc 0.5222728E+01 Qxc -0.4497103E+01 3,+1 23 3 -1 -1.282667 -2.004681 -0.275207 Rho 0.2456913E+00 |GRAD(Rho)| 0.2472426E-15 GRAD(Rho)x 0.1425726E-15 GRAD(Rho)y 0.1374768E-15 GRAD(Rho)z -0.1479936E-15 Laplacian 0.8685276E+00 (-1/4)Del**2(Rho)) -0.2171319E+00 Diamond 0.3183644E+01 Metallicity 0.7646790E+01 Ellipticity 0.3838702E-02 Gb(Abramov) 0.4214816E+00 Vb(Abramov) -0.6258314E+00 Hb(Abramov) -0.2043497E+00 Ex_ueg -0.1136505E+00 Ec_ueg -0.1483342E-01 Delta_ex -0.1057049E+00 Delta_ec 0.1927410E-01 Delta_et -0.2681793E+00 Pxc 0.7661786E+01 Qxc -0.5484295E+01 3,-1 24 3 -1 -0.007282 -1.656214 -1.278683 Rho 0.1445040E+00 |GRAD(Rho)| 0.2345168E-15 GRAD(Rho)x 0.2281161E-15 GRAD(Rho)y 0.3368396E-16 GRAD(Rho)z 0.4273789E-16 Laplacian 0.5565167E+00 (-1/4)Del**2(Rho)) -0.1391292E+00 Diamond 0.1080990E+01 Metallicity 0.4927216E+01 Ellipticity 0.5030185E-01 Gb(Abramov) 0.2070060E+00 Vb(Abramov) -0.2748829E+00 Hb(Abramov) -0.6787685E-01 Ex_ueg -0.5600477E-01 Ec_ueg -0.8092626E-02 Delta_ex -0.5924793E-01 Delta_ec 0.1430060E-01 Delta_et -0.1894691E+00 Pxc 0.6920469E+01 Qxc -0.4143039E+01 3,-1 25 3 +1 0.388776 -0.768719 -0.740707 Rho 0.3346540E-01 |GRAD(Rho)| 0.6266281E-10 GRAD(Rho)x 0.5478696E-10 GRAD(Rho)y 0.2329551E-10 GRAD(Rho)z -0.1955341E-10 Laplacian 0.1283117E+00 (-1/4)Del**2(Rho)) -0.3207792E-01 Diamond 0.2276156E-01 Metallicity 0.1866410E+01 Ellipticity -0.4941851E+01 Gb(Abramov) 0.3136370E-01 Vb(Abramov) -0.3064949E-01 Hb(Abramov) 0.7142133E-03 Ex_ueg -0.7964891E-02 Ec_ueg -0.1523703E-02 Delta_ex -0.8462000E-02 Delta_ec 0.1872237E-02 Delta_et -0.1771221E-01 Pxc 0.5227324E+01 Qxc -0.4519728E+01 3,+1 26 3 -1 0.546308 -0.512342 2.260620 Rho 0.1563372E+00 |GRAD(Rho)| 0.9100027E-14 GRAD(Rho)x -0.3088141E-14 GRAD(Rho)y 0.8163947E-14 GRAD(Rho)z -0.2573685E-14 Laplacian 0.6444769E+00 (-1/4)Del**2(Rho)) -0.1611192E+00 Diamond 0.1620712E+01 Metallicity 0.4851130E+01 Ellipticity 0.1114627E+00 Gb(Abramov) 0.2376812E+00 Vb(Abramov) -0.3142432E+00 Hb(Abramov) -0.7656198E-01 Ex_ueg -0.6220158E-01 Ec_ueg -0.8850411E-02 Delta_ex -0.7225931E-01 Delta_ec 0.2035976E-01 Delta_et -0.2827787E+00 Pxc 0.7028101E+01 Qxc -0.3549125E+01 3,-1 27 3 -1 1.341353 -0.947379 -1.352624 Rho 0.1453147E+00 |GRAD(Rho)| 0.5803634E-15 GRAD(Rho)x 0.2255683E-15 GRAD(Rho)y 0.5332648E-15 GRAD(Rho)z 0.3961404E-16 Laplacian 0.5595599E+00 (-1/4)Del**2(Rho)) -0.1398900E+00 Diamond 0.1094604E+01 Metallicity 0.4946323E+01 Ellipticity 0.5100479E-01 Gb(Abramov) 0.2085835E+00 Vb(Abramov) -0.2772770E+00 Hb(Abramov) -0.6869351E-01 Ex_ueg -0.5642407E-01 Ec_ueg -0.8144265E-02 Delta_ex -0.5965736E-01 Delta_ec 0.1436602E-01 Delta_et -0.1905066E+00 Pxc 0.6928075E+01 Qxc -0.4152671E+01 3,-1 28 3 -1 2.508981 -0.163631 -1.955865 Rho 0.2422560E+00 |GRAD(Rho)| 0.1025037E-14 GRAD(Rho)x 0.6175616E-15 GRAD(Rho)y -0.8600434E-16 GRAD(Rho)z -0.8135853E-15 Laplacian 0.9147031E+00 (-1/4)Del**2(Rho)) -0.2286758E+00 Diamond 0.3225489E+01 Metallicity 0.7092357E+01 Ellipticity 0.2596528E-01 Gb(Abramov) 0.4227589E+00 Vb(Abramov) -0.6168420E+00 Hb(Abramov) -0.1940831E+00 Ex_ueg -0.1115367E+00 Ec_ueg -0.1459520E-01 Delta_ex -0.1105424E+00 Delta_ec 0.1971690E-01 Delta_et -0.2712597E+00 Pxc 0.7642010E+01 Qxc -0.5606481E+01 3,-1 29 3 -1 2.416814 -0.044382 -0.468369 Rho 0.2445257E+00 |GRAD(Rho)| 0.6104726E-15 GRAD(Rho)x 0.4354698E-15 GRAD(Rho)y 0.2562105E-16 GRAD(Rho)z 0.4270672E-15 Laplacian 0.8642968E+00 (-1/4)Del**2(Rho)) -0.2160742E+00 Diamond 0.3151513E+01 Metallicity 0.7623561E+01 Ellipticity 0.7086921E-02 Gb(Abramov) 0.4185919E+00 Vb(Abramov) -0.6211097E+00 Hb(Abramov) -0.2025177E+00 Ex_ueg -0.1129322E+00 Ec_ueg -0.1475253E-01 Delta_ex -0.1050669E+00 Delta_ec 0.1922093E-01 Delta_et -0.2674574E+00 Pxc 0.7655110E+01 Qxc -0.5466275E+01 3,-1 30 3 -1 0.920885 0.003019 -0.546216 Rho 0.5947410E-01 |GRAD(Rho)| 0.2187648E-12 GRAD(Rho)x -0.1105532E-12 GRAD(Rho)y -0.1033467E-12 GRAD(Rho)z 0.1579730E-12 Laplacian 0.2315263E+00 (-1/4)Del**2(Rho)) -0.5788156E-01 Diamond 0.1419908E+00 Metallicity 0.2697073E+01 Ellipticity 0.1174724E-01 Gb(Abramov) 0.6460618E-01 Vb(Abramov) -0.7133079E-01 Hb(Abramov) -0.6724612E-02 Ex_ueg -0.1714571E-01 Ec_ueg -0.2944896E-02 Delta_ex -0.1968834E-01 Delta_ec 0.6486427E-02 Delta_et -0.7134133E-01 Pxc 0.5822179E+01 Qxc -0.3035314E+01 3,-1 31 3 -1 -0.420855 0.840992 -0.594158 Rho 0.5636714E-01 |GRAD(Rho)| 0.6816931E-14 GRAD(Rho)x 0.6384875E-14 GRAD(Rho)y -0.1998577E-14 GRAD(Rho)z -0.1307521E-14 Laplacian 0.2190085E+00 (-1/4)Del**2(Rho)) -0.5475212E-01 Diamond 0.1249559E+00 Metallicity 0.2607327E+01 Ellipticity 0.2741083E-02 Gb(Abramov) 0.6029420E-01 Vb(Abramov) -0.6583627E-01 Hb(Abramov) -0.5542073E-02 Ex_ueg -0.1596196E-01 Ec_ueg -0.2769735E-02 Delta_ex -0.1837204E-01 Delta_ec 0.6144896E-02 Delta_et -0.6668857E-01 Pxc 0.5762993E+01 Qxc -0.2989805E+01 3,-1 32 3 -1 1.402586 0.786481 -1.487351 Rho 0.1448944E+00 |GRAD(Rho)| 0.1992032E-15 GRAD(Rho)x 0.1079730E-15 GRAD(Rho)y 0.1607330E-15 GRAD(Rho)z 0.4678332E-16 Laplacian 0.5585254E+00 (-1/4)Del**2(Rho)) -0.1396314E+00 Diamond 0.1088500E+01 Metallicity 0.4931617E+01 Ellipticity 0.5064357E-01 Gb(Abramov) 0.2078556E+00 Vb(Abramov) -0.2760799E+00 Hb(Abramov) -0.6822429E-01 Ex_ueg -0.5620657E-01 Ec_ueg -0.8117485E-02 Delta_ex -0.5950192E-01 Delta_ec 0.1434434E-01 Delta_et -0.1901272E+00 Pxc 0.6924136E+01 Qxc -0.4148111E+01 3,-1 33 3 -1 0.083322 0.152493 0.994036 Rho 0.1429179E+00 |GRAD(Rho)| 0.7397360E-15 GRAD(Rho)x -0.1692918E-16 GRAD(Rho)y -0.2580949E-16 GRAD(Rho)z -0.7390917E-15 Laplacian 0.6190228E+00 (-1/4)Del**2(Rho)) -0.1547557E+00 Diamond 0.1357983E+01 Metallicity 0.4348947E+01 Ellipticity 0.2857059E-02 Gb(Abramov) 0.2153412E+00 Vb(Abramov) -0.2759267E+00 Hb(Abramov) -0.6058550E-01 Ex_ueg -0.5518662E-01 Ec_ueg -0.7991709E-02 Delta_ex -0.6754633E-01 Delta_ec 0.1920159E-01 Delta_et -0.2609527E+00 Pxc 0.6905485E+01 Qxc -0.3517747E+01 3,-1 34 3 -1 0.594292 0.976451 2.138990 Rho 0.1565166E+00 |GRAD(Rho)| 0.2051215E-15 GRAD(Rho)x -0.1056104E-15 GRAD(Rho)y -0.1578416E-15 GRAD(Rho)z -0.7750674E-16 Laplacian 0.6462963E+00 (-1/4)Del**2(Rho)) -0.1615741E+00 Diamond 0.1627399E+01 Metallicity 0.4846732E+01 Ellipticity 0.1109794E+00 Gb(Abramov) 0.2382338E+00 Vb(Abramov) -0.3148934E+00 Hb(Abramov) -0.7665969E-01 Ex_ueg -0.6229680E-01 Ec_ueg -0.8861969E-02 Delta_ex -0.7248162E-01 Delta_ec 0.2040975E-01 Delta_et -0.2835282E+00 Pxc 0.7029679E+01 Qxc -0.3551324E+01 3,-1 35 3 -1 0.562364 -1.656010 3.030401 Rho 0.3336429E+00 |GRAD(Rho)| 0.6580364E-15 GRAD(Rho)x 0.2105737E-15 GRAD(Rho)y -0.4778723E-15 GRAD(Rho)z 0.4003857E-15 Laplacian -0.1761479E+01 (-1/4)Del**2(Rho)) 0.4403697E+00 Diamond 0.6348707E+01 Metallicity -0.6278737E+01 Ellipticity 0.7082229E-03 Gb(Abramov) 0.1672478E+00 Vb(Abramov) -0.7748653E+00 Hb(Abramov) -0.6076175E+00 Ex_ueg -0.1709074E+00 Ec_ueg -0.2115351E-01 Delta_ex 0.1787325E+00 Delta_ec 0.6070312E-01 Delta_et -0.1468673E+01 Pxc 0.8079391E+01 Qxc 0.2944371E+01 3,-1 36 3 +1 -0.873629 0.065643 -0.782625 Rho 0.3298275E-01 |GRAD(Rho)| 0.5490380E-16 GRAD(Rho)x 0.3559077E-16 GRAD(Rho)y -0.1186394E-16 GRAD(Rho)z 0.4008704E-16 Laplacian 0.1255395E+00 (-1/4)Del**2(Rho)) -0.3138487E-01 Diamond 0.2191836E-01 Metallicity 0.1861991E+01 Ellipticity -0.5093226E+01 Gb(Abramov) 0.3066297E-01 Vb(Abramov) -0.2994108E-01 Hb(Abramov) 0.7218992E-03 Ex_ueg -0.7812096E-02 Ec_ueg -0.1498462E-02 Delta_ex -0.8252791E-02 Delta_ec 0.1844092E-02 Delta_et -0.1739153E-01 Pxc 0.5213408E+01 Qxc -0.4475261E+01 3,+1 37 3 -1 -1.431781 0.790137 -1.438910 Rho 0.1453350E+00 |GRAD(Rho)| 0.9282463E-16 GRAD(Rho)x -0.1286135E-16 GRAD(Rho)y 0.7448469E-16 GRAD(Rho)z -0.5387977E-16 Laplacian 0.5606191E+00 (-1/4)Del**2(Rho)) -0.1401548E+00 Diamond 0.1096348E+01 Metallicity 0.4938129E+01 Ellipticity 0.5039148E-01 Gb(Abramov) 0.2087869E+00 Vb(Abramov) -0.2774191E+00 Hb(Abramov) -0.6863215E-01 Ex_ueg -0.5643461E-01 Ec_ueg -0.8145561E-02 Delta_ex -0.5976700E-01 Delta_ec 0.1438320E-01 Delta_et -0.1907174E+00 Pxc 0.6928265E+01 Qxc -0.4155334E+01 3,-1 38 3 -1 -0.476640 -0.729363 -0.472733 Rho 0.5747400E-01 |GRAD(Rho)| 0.1198076E-11 GRAD(Rho)x -0.5368569E-12 GRAD(Rho)y -0.8794629E-12 GRAD(Rho)z -0.6113226E-12 Laplacian 0.2237652E+00 (-1/4)Del**2(Rho)) -0.5594130E-01 Diamond 0.1312257E+00 Metallicity 0.2635965E+01 Ellipticity 0.3655424E-02 Gb(Abramov) 0.6187075E-01 Vb(Abramov) -0.6780020E-01 Hb(Abramov) -0.5929451E-02 Ex_ueg -0.1638125E-01 Ec_ueg -0.2831992E-02 Delta_ex -0.1886988E-01 Delta_ec 0.6285836E-02 Delta_et -0.6855504E-01 Pxc 0.5784354E+01 Qxc -0.3001968E+01 3,-1 39 3 -1 -0.619861 0.273279 2.233967 Rho 0.2611690E+00 |GRAD(Rho)| 0.2451361E-15 GRAD(Rho)x -0.2378562E-15 GRAD(Rho)y 0.3971282E-16 GRAD(Rho)z 0.4403470E-16 Laplacian 0.1041967E+01 (-1/4)Del**2(Rho)) -0.2604918E+00 Diamond 0.4775219E+01 Metallicity 0.7057135E+01 Ellipticity 0.1393841E-02 Gb(Abramov) 0.4800489E+00 Vb(Abramov) -0.6996059E+00 Hb(Abramov) -0.2195570E+00 Ex_ueg -0.1232955E+00 Ec_ueg -0.1591473E-01 Delta_ex -0.1320211E+00 Delta_ec 0.2833943E-01 Delta_et -0.4222861E+00 Pxc 0.7747257E+01 Qxc -0.4658564E+01 3,-1 40 3 -1 0.689765 2.232870 2.704291 Rho 0.3336637E+00 |GRAD(Rho)| 0.3092218E-15 GRAD(Rho)x -0.7170219E-16 GRAD(Rho)y -0.2978553E-15 GRAD(Rho)z 0.4194211E-16 Laplacian -0.1762774E+01 (-1/4)Del**2(Rho)) 0.4406936E+00 Diamond 0.6353723E+01 Metallicity -0.6274774E+01 Ellipticity 0.7401453E-03 Gb(Abramov) 0.1670797E+00 Vb(Abramov) -0.7748530E+00 Hb(Abramov) -0.6077733E+00 Ex_ueg -0.1709216E+00 Ec_ueg -0.2115505E-01 Delta_ex 0.1788687E+00 Delta_ec 0.6074699E-01 Delta_et -0.1469775E+01 Pxc 0.8079472E+01 Qxc 0.2944487E+01 3,-1 41 3 -1 -1.357814 -2.190661 -1.753510 Rho 0.2426470E+00 |GRAD(Rho)| 0.2202637E-15 GRAD(Rho)x -0.2640032E-16 GRAD(Rho)y -0.1624677E-15 GRAD(Rho)z 0.1463673E-15 Laplacian 0.9126203E+00 (-1/4)Del**2(Rho)) -0.2281551E+00 Diamond 0.3228490E+01 Metallicity 0.7127677E+01 Ellipticity 0.2641964E-01 Gb(Abramov) 0.4231394E+00 Vb(Abramov) -0.6181236E+00 Hb(Abramov) -0.1949843E+00 Ex_ueg -0.1117768E+00 Ec_ueg -0.1462229E-01 Delta_ex -0.1103589E+00 Delta_ec 0.1970075E-01 Delta_et -0.2712222E+00 Pxc 0.7644277E+01 Qxc -0.5601759E+01 3,-1 42 3 -1 -1.203709 2.158396 -2.084750 Rho 0.2428037E+00 |GRAD(Rho)| 0.7585546E-16 GRAD(Rho)x 0.2247009E-16 GRAD(Rho)y 0.7242471E-16 GRAD(Rho)z -0.1951564E-17 Laplacian 0.9116151E+00 (-1/4)Del**2(Rho)) -0.2279038E+00 Diamond 0.3228678E+01 Metallicity 0.7143217E+01 Ellipticity 0.2616369E-01 Gb(Abramov) 0.4232635E+00 Vb(Abramov) -0.6186233E+00 Hb(Abramov) -0.1953598E+00 Ex_ueg -0.1118730E+00 Ec_ueg -0.1463314E-01 Delta_ex -0.1102624E+00 Delta_ec 0.1968681E-01 Delta_et -0.2710869E+00 Pxc 0.7645184E+01 Qxc -0.5600830E+01 3,-1 43 3 -1 -1.129156 2.188083 -0.594745 Rho 0.2456085E+00 |GRAD(Rho)| 0.1224081E-12 GRAD(Rho)x 0.3067306E-13 GRAD(Rho)y -0.6923851E-13 GRAD(Rho)z -0.9617144E-13 Laplacian 0.8684446E+00 (-1/4)Del**2(Rho)) -0.2171112E+00 Diamond 0.3181650E+01 Metallicity 0.7643224E+01 Ellipticity 0.4054030E-02 Gb(Abramov) 0.4213123E+00 Vb(Abramov) -0.6255135E+00 Hb(Abramov) -0.2042011E+00 Ex_ueg -0.1135994E+00 Ec_ueg -0.1482767E-01 Delta_ex -0.1056834E+00 Delta_ec 0.1927053E-01 Delta_et -0.2681101E+00 Pxc 0.7661313E+01 Qxc -0.5484198E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 20 21 32 42 43 31 24 23 41 38 27 28 29 30 33 26 39 34 35 40 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 19 18 1.934100 1.935614 1.936094 1.935358 1.738468 1.736330 2.333220 1.936624 1.736194 1.738676 2.324776 1.934364 1.739262 1.738193 2.313192 1.815044 1.789579 1.599762 1.788847 0.980663 0.980588 1.934633 1.936152 1.936635 1.935886 1.738481 1.736380 2.333406 1.937169 1.736246 1.738689 2.324961 1.934889 1.739272 1.738240 2.313455 1.815087 1.790661 1.599789 1.789958 0.980823 0.980748 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 21 21 19 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O W W O W O O O O O O O V O O O H H -0.9663 -0.9653 2.3916 2.3910 -0.9644 2.3926 -0.7631 -0.7613 -0.7674 -0.7594 -0.7634 -0.7592 -1.2052 1.9438 -0.7072 -0.6372 -0.7059 0.3028 0.3036 1.9481 1.9483 2.1000 2.1003 1.9485 2.1005 1.9701 1.9662 1.9710 1.9667 1.9701 1.9666 1.9368 1.9525 1.8996 1.9939 1.8993 0.6013 0.6006 4.9818 4.9808 6.1096 6.1094 4.9796 6.1099 4.7560 4.7592 4.7595 4.7567 4.7563 4.7565 5.2396 6.0994 4.7785 4.6115 4.7776 0.0959 0.0958 0.0363 0.0362 3.3722 3.3727 0.0363 3.3701 0.0370 0.0359 0.0369 0.0360 0.0370 0.0360 0.0288 3.0043 0.0291 0.0318 0.0290 0.0000 0.0000 0.0000 0.0000 14.0266 14.0267 0.0000 14.0268 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 O O W W O W O O O O O O O V O O O H H -0.926760 -0.927014 2.415370 2.415298 -0.926333 2.414883 -0.809687 -0.805100 -0.809355 -0.803173 -0.809771 -0.803174 -1.090811 2.070470 -0.550201 -0.750088 -0.550252 0.123075 0.122624 -0.751067 -0.750197 1.919610 1.919525 -0.750049 1.918174 -0.675164 -0.680802 -0.676366 -0.679445 -0.675169 -0.679766 -0.775469 1.592136 -0.724420 -0.614711 -0.724762 0.404235 0.403708 -0.790072 -0.794608 1.946494 1.950837 -0.794108 1.945512 -0.667744 -0.675127 -0.669623 -0.675252 -0.663922 -0.675213 -0.755946 1.637133 -0.745721 -0.646872 -0.739331 0.404510 0.409052 -0.21532583 0.20562130 6.95684009 6.96320827 -11.81619336 0.55093827 0.06810792 3.65883484 0.90605099 8.15735852 -121.1744 137.4764 -41.0082 -126.0668 -2.4253 -153.1982 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 Mar26-2024 18:08:09 Nodes: 1 Procs: 1 0 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Mar26-2024 18:08:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 18:08:11 Nodes: 1 Procs: 1 Mar26-2024 18:08:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 18:08:13 Nodes: 1 Procs: 1 Mar26-2024 18:08:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar26-2024 18:08:14 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -5.52357168 -5.61889149 -5.62359707 -5.62513132 -5.62610002 -5.62824360 -5.62892974 -5.62942315 -5.62978406 -5.62984344 -5.62991505 -5.62994019 -5.62995109 -5.62992524 -5.62992974 GEOMETRY CONVERGED