ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:42:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.40 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 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:42:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 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 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 0 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:42:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.03 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 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 0 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Mar10-2024 00:42:50 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:42:51 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) 0.44 0.00 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 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 0 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Mar10-2024 00:42:50 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 00:42:51 Nodes: 1 Procs: 1 Mar10-2024 00:42:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 00:42:52 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 834.6301000000004 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AuxInfo=1/1/N:2;4;8;10;12;23;24;1;3;5;6;7;9;11;13;14;16;17;18;19;20;21;22;25;15/rA:27nO1MoOMoO1OO1MoO1MoO1MoOO1VOOOO1O1OO1OOOHH/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;s24;s23;/rC:-2.9017,2.4222,1.8258;.7693,-2.6459,-.5177;2.6909,1.1563,-.7353;.7505,2.0757,-.8649;1.1866,-4.2136,.0642;-1.3801,-.0093,1.0038;1.4638,3.4502,-1.6323;-2.5579,-1.2371,-.3312;-3.8565,3.4379,-.5751;-2.7705,2.2729,.1038;4.0431,-.4044,1.2464;3.6254,-.3409,-.4167;-1.0393,-2.4112,.0295;.5039,-2.7964,-2.2221;.1694,.1186,1.7096;-1.0207,2.7567,-.4752;-3.3372,.596,-.5228;1.0329,-1.1786,1.0576;-3.8456,-2.092,.435;-2.6553,-1.5736,-2.0272;2.6221,-1.797,-.8754;.3205,.8763,-2.0383;.1307,.1308,3.4928;5.1839,-.3045,-1.4781;.863,1.6,1.0974;6.0407,-.4349,-1.0156;.1283,-.7285,3.9674;/R:/0/N:12,10,4,2,8,24,11,1,9,7,22,5,14,19,20,23,3,16,21,17,13,25,18,6,15/E:(8,9)(10,11)(12,13)(14,15)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -7.897 -7.835 -7.820 -7.767 -7.693 -7.573 -7.559 -7.467 -7.450 -7.292 -4.441 -4.279 -4.205 -4.023 -3.833 -3.790 -3.734 -3.681 -3.463 -3.183 A A A A A A A A A A A A A A A A A A A A 0.00000000044354 0.00020269395389 0.00010068295612 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 42 23 1 1 -2.901655 2.422169 1.825846 2.690865 1.156319 -0.735335 1.186624 -4.213616 0.064198 -1.380095 -0.009280 1.003842 1.463811 3.450196 -1.632253 -3.856452 3.437949 -0.575096 4.043076 -0.404357 1.246424 -1.039281 -2.411160 0.029512 0.503854 -2.796419 -2.222113 -1.020694 2.756706 -0.475224 -3.337154 0.595979 -0.522814 1.032876 -1.178603 1.057602 -3.845553 -2.091963 0.434976 -2.655304 -1.573587 -2.027172 2.622112 -1.796990 -0.875433 0.320483 0.876292 -2.038318 0.130664 0.130815 3.492769 5.183939 -0.304465 -1.478105 0.862969 1.599962 1.097434 0.769296 -2.645876 -0.517651 0.750465 2.075704 -0.864926 -2.557850 -1.237106 -0.331165 -2.770486 2.272901 0.103786 3.625397 -0.340929 -0.416659 0.169427 0.118646 1.709637 6.040677 -0.434900 -1.015603 0.128278 -0.728525 3.967358 1 3 -3 -2.901655 2.422169 1.825846 Rho 0.3194670E+03 3,-3 2 3 -3 2.690865 1.156319 -0.735335 Rho 0.3191005E+03 3,-3 3 3 -3 1.186624 -4.213616 0.064198 Rho 0.3195209E+03 3,-3 4 3 -3 -1.380095 -0.009280 1.003842 Rho 0.3191449E+03 3,-3 5 3 -3 1.463811 3.450196 -1.632253 Rho 0.3195180E+03 3,-3 6 3 -3 -3.856452 3.437949 -0.575096 Rho 0.3194676E+03 3,-3 7 3 -3 4.043076 -0.404357 1.246424 Rho 0.3195463E+03 3,-3 8 3 -3 -1.039281 -2.411160 0.029512 Rho 0.3189948E+03 3,-3 9 3 -3 0.503854 -2.796419 -2.222113 Rho 0.3195116E+03 3,-3 10 3 -3 -1.020694 2.756706 -0.475224 Rho 0.3189447E+03 3,-3 11 3 -3 -3.337154 0.595979 -0.522814 Rho 0.3190267E+03 3,-3 12 3 -3 1.032876 -1.178603 1.057602 Rho 0.3192013E+03 3,-3 13 3 -3 -3.845553 -2.091963 0.434976 Rho 0.3195116E+03 3,-3 14 3 -3 -2.655304 -1.573587 -2.027172 Rho 0.3195060E+03 3,-3 15 3 -3 2.622112 -1.796990 -0.875433 Rho 0.3190526E+03 3,-3 16 3 -3 0.320483 0.876292 -2.038318 Rho 0.3195173E+03 3,-3 17 3 -3 0.130664 0.130815 3.492769 Rho 0.3187846E+03 3,-3 18 3 -3 5.183939 -0.304465 -1.478105 Rho 0.3187996E+03 3,-3 19 3 -3 0.862969 1.599962 1.097434 Rho 0.3191323E+03 3,-3 20 3 -3 0.769296 -2.645876 -0.517651 Rho 0.1240646E+06 3,-3 21 3 -3 0.750465 2.075704 -0.864926 Rho 0.1240644E+06 3,-3 22 3 -3 -2.557850 -1.237106 -0.331165 Rho 0.1240647E+06 3,-3 23 3 -3 -2.770486 2.272901 0.103786 Rho 0.1240649E+06 3,-3 24 3 -3 3.625397 -0.340929 -0.416659 Rho 0.1240652E+06 3,-3 25 3 -3 0.169427 0.118646 1.709637 Rho 0.1070724E+05 3,-3 26 3 -3 6.040677 -0.434900 -1.015603 Rho 0.4528801E+00 3,-3 27 3 -3 0.128278 -0.728525 3.967358 Rho 0.4520997E+00 3,-3 28 3 -1 -3.248817 -1.695788 0.079036 Rho 0.2354964E+00 |GRAD(Rho)| 0.5616097E-15 GRAD(Rho)x -0.5143455E-15 GRAD(Rho)y -0.1141123E-15 GRAD(Rho)z 0.1945059E-15 Laplacian 0.8198872E+00 (-1/4)Del**2(Rho)) -0.2049718E+00 Diamond 0.2874708E+01 Metallicity 0.7548015E+01 Ellipticity 0.2085010E-01 Gb(Abramov) 0.3945029E+00 Vb(Abramov) -0.5840340E+00 Hb(Abramov) -0.1895311E+00 Ex_ueg -0.1074065E+00 Ec_ueg -0.1412835E-01 Delta_ex -0.9879101E-01 Delta_ec 0.1860697E-01 Delta_et -0.2592564E+00 Pxc 0.7602201E+01 Qxc -0.5309354E+01 3,-1 29 3 -1 -2.608213 -1.415273 -1.240379 Rho 0.2312106E+00 |GRAD(Rho)| 0.1936402E-15 GRAD(Rho)x -0.3264465E-16 GRAD(Rho)y -0.1876889E-15 GRAD(Rho)z -0.3469447E-16 Laplacian 0.8386459E+00 (-1/4)Del**2(Rho)) -0.2096615E+00 Diamond 0.2852645E+01 Metallicity 0.7156721E+01 Ellipticity 0.3205988E-01 Gb(Abramov) 0.3898558E+00 Vb(Abramov) -0.5700501E+00 Hb(Abramov) -0.1801943E+00 Ex_ueg -0.1048082E+00 Ec_ueg -0.1383364E-01 Delta_ex -0.1004391E+00 Delta_ec 0.1889872E-01 Delta_et -0.2621071E+00 Pxc 0.7576328E+01 Qxc -0.5314599E+01 3,-1 30 3 -1 -1.745240 -1.841678 -0.150603 Rho 0.1276149E+00 |GRAD(Rho)| 0.2566522E-15 GRAD(Rho)x -0.1143291E-15 GRAD(Rho)y 0.2208926E-15 GRAD(Rho)z -0.6329030E-16 Laplacian 0.5226258E+00 (-1/4)Del**2(Rho)) -0.1306565E+00 Diamond 0.8704067E+00 Metallicity 0.4265057E+01 Ellipticity 0.9559354E-02 Gb(Abramov) 0.1799805E+00 Vb(Abramov) -0.2293046E+00 Hb(Abramov) -0.4932406E-01 Ex_ueg -0.4745192E-01 Ec_ueg -0.7026350E-02 Delta_ex -0.5394013E-01 Delta_ec 0.1375160E-01 Delta_et -0.1785351E+00 Pxc 0.6753424E+01 Qxc -0.3922463E+01 3,-1 31 3 -1 -2.949286 -0.264561 -0.414166 Rho 0.1146077E+00 |GRAD(Rho)| 0.2109192E-15 GRAD(Rho)x 0.8516069E-16 GRAD(Rho)y -0.1920732E-15 GRAD(Rho)z 0.1850598E-16 Laplacian 0.4544209E+00 (-1/4)Del**2(Rho)) -0.1136052E+00 Diamond 0.6697047E+00 Metallicity 0.4100571E+01 Ellipticity 0.3920730E-01 Gb(Abramov) 0.1533779E+00 Vb(Abramov) -0.1931505E+00 Hb(Abramov) -0.3977265E-01 Ex_ueg -0.4111529E-01 Ec_ueg -0.6218129E-02 Delta_ex -0.4577798E-01 Delta_ec 0.1238055E-01 Delta_et -0.1579640E+00 Pxc 0.6612164E+01 Qxc -0.3697573E+01 3,-1 32 3 -1 -0.185557 2.420898 -0.647578 Rho 0.1313503E+00 |GRAD(Rho)| 0.5615250E-12 GRAD(Rho)x -0.5147432E-12 GRAD(Rho)y 0.1907460E-12 GRAD(Rho)z 0.1181766E-12 Laplacian 0.5505549E+00 (-1/4)Del**2(Rho)) -0.1376387E+00 Diamond 0.9460910E+00 Metallicity 0.4248126E+01 Ellipticity 0.4461774E-02 Gb(Abramov) 0.1892103E+00 Vb(Abramov) -0.2407818E+00 Hb(Abramov) -0.5157153E-01 Ex_ueg -0.4931280E-01 Ec_ueg -0.7260577E-02 Delta_ex -0.5718157E-01 Delta_ec 0.1431960E-01 Delta_et -0.1866542E+00 Pxc 0.6791856E+01 Qxc -0.3993239E+01 3,-1 33 3 -1 0.805467 1.814626 0.162725 Rho 0.1102599E+00 |GRAD(Rho)| 0.4176002E-16 GRAD(Rho)x -0.1608261E-16 GRAD(Rho)y 0.1284780E-16 GRAD(Rho)z -0.3633433E-16 Laplacian 0.4293850E+00 (-1/4)Del**2(Rho)) -0.1073463E+00 Diamond 0.5916564E+00 Metallicity 0.4068760E+01 Ellipticity 0.3131851E-01 Gb(Abramov) 0.1443585E+00 Vb(Abramov) -0.1813708E+00 Hb(Abramov) -0.3701227E-01 Ex_ueg -0.3904886E-01 Ec_ueg -0.5950642E-02 Delta_ex -0.4267707E-01 Delta_ec 0.1147055E-01 Delta_et -0.1448388E+00 Pxc 0.6562125E+01 Qxc -0.3720578E+01 3,-1 34 3 -1 0.993085 -3.487354 -0.206898 Rho 0.2365127E+00 |GRAD(Rho)| 0.3077806E-14 GRAD(Rho)x -0.8135311E-15 GRAD(Rho)y 0.2768510E-14 GRAD(Rho)z -0.1070704E-14 Laplacian 0.8183455E+00 (-1/4)Del**2(Rho)) -0.2045864E+00 Diamond 0.2886856E+01 Metallicity 0.7616704E+01 Ellipticity 0.1651733E-01 Gb(Abramov) 0.3961032E+00 Vb(Abramov) -0.5876201E+00 Hb(Abramov) -0.1915169E+00 Ex_ueg -0.1080250E+00 Ec_ueg -0.1419838E-01 Delta_ex -0.9872999E-01 Delta_ec 0.1857439E-01 Delta_et -0.2589644E+00 Pxc 0.7608264E+01 Qxc -0.5315382E+01 3,-1 35 3 -1 0.628533 -2.723077 -1.431345 Rho 0.2313243E+00 |GRAD(Rho)| 0.2130711E-15 GRAD(Rho)x -0.1382358E-17 GRAD(Rho)y 0.6617699E-16 GRAD(Rho)z 0.2025290E-15 Laplacian 0.8426837E+00 (-1/4)Del**2(Rho)) -0.2106709E+00 Diamond 0.2862797E+01 Metallicity 0.7128268E+01 Ellipticity 0.3099645E-01 Gb(Abramov) 0.3907338E+00 Vb(Abramov) -0.5707966E+00 Hb(Abramov) -0.1800628E+00 Ex_ueg -0.1048770E+00 Ec_ueg -0.1384145E-01 Delta_ex -0.1009060E+00 Delta_ec 0.1893431E-01 Delta_et -0.2623869E+00 Pxc 0.7577021E+01 Qxc -0.5329270E+01 3,-1 36 3 -1 1.756697 1.587006 -0.783858 Rho 0.7649450E-01 |GRAD(Rho)| 0.4124529E-15 GRAD(Rho)x 0.3774819E-15 GRAD(Rho)y -0.1655695E-15 GRAD(Rho)z 0.1454377E-16 Laplacian 0.3223828E+00 (-1/4)Del**2(Rho)) -0.8059569E-01 Diamond 0.2920321E+00 Metallicity 0.2946400E+01 Ellipticity 0.1655882E-01 Gb(Abramov) 0.9330832E-01 Vb(Abramov) -0.1060209E+00 Hb(Abramov) -0.1271263E-01 Ex_ueg -0.2398236E-01 Ec_ueg -0.3924767E-02 Delta_ex -0.2960054E-01 Delta_ec 0.9605116E-02 Delta_et -0.1127372E+00 Pxc 0.6110520E+01 Qxc -0.3081747E+01 3,-1 37 3 -1 -3.352658 2.897357 -0.257705 Rho 0.2313469E+00 |GRAD(Rho)| 0.3379852E-14 GRAD(Rho)x 0.6304636E-15 GRAD(Rho)y -0.3319068E-14 GRAD(Rho)z 0.9849977E-16 Laplacian 0.8102901E+00 (-1/4)Del**2(Rho)) -0.2025725E+00 Diamond 0.2766936E+01 Metallicity 0.7414446E+01 Ellipticity 0.9729359E-02 Gb(Abramov) 0.3853755E+00 Vb(Abramov) -0.5681785E+00 Hb(Abramov) -0.1828030E+00 Ex_ueg -0.1048906E+00 Ec_ueg -0.1384300E-01 Delta_ex -0.9710708E-01 Delta_ec 0.1834431E-01 Delta_et -0.2547914E+00 Pxc 0.7577159E+01 Qxc -0.5293580E+01 3,-1 38 3 +1 -0.783578 1.354235 0.351885 Rho 0.8436249E-02 |GRAD(Rho)| 0.5108196E-14 GRAD(Rho)x 0.2389543E-14 GRAD(Rho)y 0.4007850E-14 GRAD(Rho)z 0.2078675E-14 Laplacian 0.3096677E-01 (-1/4)Del**2(Rho)) -0.7741693E-02 Diamond 0.8406380E-03 Metallicity 0.7779760E+00 Ellipticity -0.1560804E+01 Gb(Abramov) 0.6164937E-02 Vb(Abramov) -0.4588181E-02 Hb(Abramov) 0.1576756E-02 Ex_ueg -0.1268384E-02 Ec_ueg -0.2976594E-03 Delta_ex -0.1423240E-02 Delta_ec 0.4632829E-03 Delta_et -0.3128398E-02 Pxc 0.4261194E+01 Qxc -0.3072076E+01 3,+1 39 3 -1 -1.842709 2.512615 -0.200403 Rho 0.1425931E+00 |GRAD(Rho)| 0.4933831E-15 GRAD(Rho)x 0.4042719E-15 GRAD(Rho)y -0.1867064E-15 GRAD(Rho)z 0.2124426E-15 Laplacian 0.5898762E+00 (-1/4)Del**2(Rho)) -0.1474691E+00 Diamond 0.1112222E+01 Metallicity 0.4546564E+01 Ellipticity 0.9025139E-02 Gb(Abramov) 0.2100589E+00 Vb(Abramov) -0.2726488E+00 Hb(Abramov) -0.6258989E-01 Ex_ueg -0.5501949E-01 Ec_ueg -0.7971067E-02 Delta_ex -0.6243163E-01 Delta_ec 0.1491450E-01 Delta_et -0.1965906E+00 Pxc 0.6902400E+01 Qxc -0.4185969E+01 3,-1 40 3 -1 -2.841824 2.353265 1.026449 Rho 0.2305425E+00 |GRAD(Rho)| 0.1861636E-15 GRAD(Rho)x 0.1221693E-15 GRAD(Rho)y 0.1792999E-16 GRAD(Rho)z 0.1393200E-15 Laplacian 0.8104894E+00 (-1/4)Del**2(Rho)) -0.2026223E+00 Diamond 0.2766451E+01 Metallicity 0.7369717E+01 Ellipticity 0.2933203E-02 Gb(Abramov) 0.3839598E+00 Vb(Abramov) -0.5652972E+00 Hb(Abramov) -0.1813374E+00 Ex_ueg -0.1044046E+00 Ec_ueg -0.1378779E-01 Delta_ex -0.9710168E-01 Delta_ec 0.1847168E-01 Delta_et -0.2569477E+00 Pxc 0.7572250E+01 Qxc -0.5256787E+01 3,-1 41 3 -1 -0.186149 -2.502930 -0.236362 Rho 0.1448250E+00 |GRAD(Rho)| 0.3604530E-15 GRAD(Rho)x 0.3411442E-15 GRAD(Rho)y 0.2442165E-16 GRAD(Rho)z -0.1138006E-15 Laplacian 0.5853560E+00 (-1/4)Del**2(Rho)) -0.1463390E+00 Diamond 0.1130990E+01 Metallicity 0.4701818E+01 Ellipticity 0.1677447E-01 Gb(Abramov) 0.2122359E+00 Vb(Abramov) -0.2781327E+00 Hb(Abramov) -0.6589688E-01 Ex_ueg -0.5617070E-01 Ec_ueg -0.8113068E-02 Delta_ex -0.6225754E-01 Delta_ec 0.1486477E-01 Delta_et -0.1966393E+00 Pxc 0.6923485E+01 Qxc -0.4188262E+01 3,-1 42 3 +1 -0.466706 -1.204891 0.659192 Rho 0.1299443E-01 |GRAD(Rho)| 0.2882455E-16 GRAD(Rho)x 0.2129448E-16 GRAD(Rho)y 0.1495116E-16 GRAD(Rho)z 0.1240414E-16 Laplacian 0.5813296E-01 (-1/4)Del**2(Rho)) -0.1453324E-01 Diamond 0.2415439E-02 Metallicity 0.8513720E+00 Ellipticity -0.1333421E+01 Gb(Abramov) 0.1175103E-01 Vb(Abramov) -0.8968812E-02 Hb(Abramov) 0.2782214E-02 Ex_ueg -0.2256289E-02 Ec_ueg -0.5056678E-03 Delta_ex -0.2870802E-02 Delta_ec 0.6697192E-03 Delta_et -0.5182438E-02 Pxc 0.4461998E+01 Qxc -0.4286575E+01 3,+1 43 3 +1 1.756305 0.156414 0.292737 Rho 0.6366308E-02 |GRAD(Rho)| 0.5378917E-17 GRAD(Rho)x 0.1424554E-17 GRAD(Rho)y 0.1485170E-17 GRAD(Rho)z -0.4969675E-17 Laplacian 0.2321727E-01 (-1/4)Del**2(Rho)) -0.5804319E-02 Diamond 0.4783937E-03 Metallicity 0.6490547E+00 Ellipticity -0.1580286E+01 Gb(Abramov) 0.4497432E-02 Vb(Abramov) -0.3190546E-02 Hb(Abramov) 0.1306886E-02 Ex_ueg -0.8714354E-03 Ec_ueg -0.2061763E-03 Delta_ex -0.1028120E-02 Delta_ec 0.4055677E-03 Delta_et -0.2494959E-02 Pxc 0.4226652E+01 Qxc -0.2535014E+01 3,+1 44 3 -1 0.602129 -0.552859 1.367023 Rho 0.2010277E+00 |GRAD(Rho)| 0.1959530E-15 GRAD(Rho)x 0.1043684E-15 GRAD(Rho)y -0.1652248E-15 GRAD(Rho)z -0.1433857E-16 Laplacian 0.8618242E+00 (-1/4)Del**2(Rho)) -0.2154561E+00 Diamond 0.2870898E+01 Metallicity 0.5515957E+01 Ellipticity 0.3360070E-01 Gb(Abramov) 0.3417117E+00 Vb(Abramov) -0.4679674E+00 Hb(Abramov) -0.1262557E+00 Ex_ueg -0.8697468E-01 Ec_ueg -0.1178682E-01 Delta_ex -0.1022141E+00 Delta_ec 0.2493520E-01 Delta_et -0.3591675E+00 Pxc 0.7378979E+01 Qxc -0.4099190E+01 3,-1 45 3 -1 3.079982 -1.109705 -0.645867 Rho 0.1765690E+00 |GRAD(Rho)| 0.7540570E-14 GRAD(Rho)x 0.3090247E-14 GRAD(Rho)y -0.6777619E-14 GRAD(Rho)z 0.1172368E-14 Laplacian 0.6943038E+00 (-1/4)Del**2(Rho)) -0.1735760E+00 Diamond 0.1694090E+01 Metallicity 0.5515535E+01 Ellipticity 0.2683331E-01 Gb(Abramov) 0.2752780E+00 Vb(Abramov) -0.3769800E+00 Hb(Abramov) -0.1017020E+00 Ex_ueg -0.7315953E-01 Ec_ueg -0.1016549E-01 Delta_ex -0.7750593E-01 Delta_ec 0.1665144E-01 Delta_et -0.2254862E+00 Pxc 0.7196855E+01 Qxc -0.4654608E+01 3,-1 46 3 -1 -0.622819 0.039872 1.341425 Rho 0.1913554E+00 |GRAD(Rho)| 0.3289582E-15 GRAD(Rho)x 0.3164913E-15 GRAD(Rho)y 0.3181826E-17 GRAD(Rho)z 0.8964700E-16 Laplacian 0.8210277E+00 (-1/4)Del**2(Rho)) -0.2052569E+00 Diamond 0.2575545E+01 Metallicity 0.5333224E+01 Ellipticity 0.1807653E-01 Gb(Abramov) 0.3192848E+00 Vb(Abramov) -0.4333127E+00 Hb(Abramov) -0.1140279E+00 Ex_ueg -0.8144029E-01 Ec_ueg -0.1114161E-01 Delta_ex -0.9619371E-01 Delta_ec 0.2401656E-01 Delta_et -0.3433661E+00 Pxc 0.7309562E+01 Qxc -0.4005308E+01 3,-1 47 3 -1 0.896806 -1.872916 0.300946 Rho 0.7576103E-01 |GRAD(Rho)| 0.2805079E-15 GRAD(Rho)x 0.6032145E-17 GRAD(Rho)y 0.2591734E-15 GRAD(Rho)z 0.1071327E-15 Laplacian 0.3044314E+00 (-1/4)Del**2(Rho)) -0.7610785E-01 Diamond 0.2674700E+00 Metallicity 0.3070437E+01 Ellipticity 0.3736197E-01 Gb(Abramov) 0.8968596E-01 Vb(Abramov) -0.1032641E+00 Hb(Abramov) -0.1357811E-01 Ex_ueg -0.2367625E-01 Ec_ueg -0.3881894E-02 Delta_ex -0.2776587E-01 Delta_ec 0.8862628E-02 Delta_et -0.1036288E+00 Pxc 0.6099148E+01 Qxc -0.3132916E+01 3,-1 48 3 -1 0.518978 0.871439 1.384209 Rho 0.1730021E+00 |GRAD(Rho)| 0.2305039E-13 GRAD(Rho)x -0.1136721E-13 GRAD(Rho)y -0.1859010E-13 GRAD(Rho)z 0.7517635E-14 Laplacian 0.7298381E+00 (-1/4)Del**2(Rho)) -0.1824595E+00 Diamond 0.2002094E+01 Metallicity 0.5071531E+01 Ellipticity 0.3353107E-01 Gb(Abramov) 0.2758645E+00 Vb(Abramov) -0.3692696E+00 Hb(Abramov) -0.9340501E-01 Ex_ueg -0.7119569E-01 Ec_ueg -0.9931899E-02 Delta_ex -0.8323335E-01 Delta_ec 0.2148571E-01 Delta_et -0.3014653E+00 Pxc 0.7168386E+01 Qxc -0.3873893E+01 3,-1 49 3 -1 0.521751 1.432255 -1.493706 Rho 0.2319644E+00 |GRAD(Rho)| 0.2275458E-14 GRAD(Rho)x 0.4539826E-15 GRAD(Rho)y 0.1556101E-14 GRAD(Rho)z 0.1596921E-14 Laplacian 0.8127936E+00 (-1/4)Del**2(Rho)) -0.2031984E+00 Diamond 0.2799577E+01 Metallicity 0.7424524E+01 Ellipticity 0.2986177E-01 Gb(Abramov) 0.3869075E+00 Vb(Abramov) -0.5706166E+00 Hb(Abramov) -0.1837091E+00 Ex_ueg -0.1052641E+00 Ec_ueg -0.1388541E-01 Delta_ex -0.9755906E-01 Delta_ec 0.1853771E-01 Delta_et -0.2581408E+00 Pxc 0.7580916E+01 Qxc -0.5262734E+01 3,-1 50 3 -1 1.135331 2.812264 -1.275027 Rho 0.2339610E+00 |GRAD(Rho)| 0.7254319E-15 GRAD(Rho)x 0.2193883E-15 GRAD(Rho)y 0.6623933E-15 GRAD(Rho)z -0.1983819E-15 Laplacian 0.8231547E+00 (-1/4)Del**2(Rho)) -0.2057887E+00 Diamond 0.2851971E+01 Metallicity 0.7436540E+01 Ellipticity 0.3796996E-01 Gb(Abramov) 0.3922518E+00 Vb(Abramov) -0.5787148E+00 Hb(Abramov) -0.1864631E+00 Ex_ueg -0.1064739E+00 Ec_ueg -0.1402266E-01 Delta_ex -0.9895273E-01 Delta_ec 0.1860288E-01 Delta_et -0.2586404E+00 Pxc 0.7592990E+01 Qxc -0.5319215E+01 3,-1 51 3 -1 -3.058103 1.378462 -0.216919 Rho 0.1561864E+00 |GRAD(Rho)| 0.2787086E-13 GRAD(Rho)x -0.4454018E-14 GRAD(Rho)y 0.2749458E-13 GRAD(Rho)z 0.9972424E-15 Laplacian 0.6136034E+00 (-1/4)Del**2(Rho)) -0.1534008E+00 Diamond 0.1297748E+01 Metallicity 0.5087029E+01 Ellipticity 0.4412013E-01 Gb(Abramov) 0.2323263E+00 Vb(Abramov) -0.3112518E+00 Hb(Abramov) -0.7892548E-01 Ex_ueg -0.6212162E-01 Ec_ueg -0.8840703E-02 Delta_ex -0.6648348E-01 Delta_ec 0.1528458E-01 Delta_et -0.2042742E+00 Pxc 0.7026774E+01 Qxc -0.4349710E+01 3,-1 52 3 -1 -1.931374 -0.602840 0.361833 Rho 0.7691575E-01 |GRAD(Rho)| 0.2836715E-15 GRAD(Rho)x -0.1255828E-15 GRAD(Rho)y -0.1011086E-15 GRAD(Rho)z -0.2333999E-15 Laplacian 0.3077589E+00 (-1/4)Del**2(Rho)) -0.7693973E-01 Diamond 0.2741431E+00 Metallicity 0.3114785E+01 Ellipticity 0.4419560E-01 Gb(Abramov) 0.9123494E-01 Vb(Abramov) -0.1055301E+00 Hb(Abramov) -0.1429520E-01 Ex_ueg -0.2415862E-01 Ec_ueg -0.3949414E-02 Delta_ex -0.2813470E-01 Delta_ec 0.8877318E-02 Delta_et -0.1041147E+00 Pxc 0.6117013E+01 Qxc -0.3169279E+01 3,-1 53 3 -1 0.149605 0.092415 2.613984 Rho 0.1582599E+00 |GRAD(Rho)| 0.1773876E-14 GRAD(Rho)x -0.6773352E-18 GRAD(Rho)y 0.2525623E-15 GRAD(Rho)z -0.1755804E-14 Laplacian 0.6525309E+00 (-1/4)Del**2(Rho)) -0.1631327E+00 Diamond 0.1651403E+01 Metallicity 0.4889866E+01 Ellipticity 0.1164716E+00 Gb(Abramov) 0.2417047E+00 Vb(Abramov) -0.3202766E+00 Hb(Abramov) -0.7857196E-01 Ex_ueg -0.6322366E-01 Ec_ueg -0.8974347E-02 Delta_ex -0.7324462E-01 Delta_ec 0.2032796E-01 Delta_et -0.2825114E+00 Pxc 0.7044931E+01 Qxc -0.3603146E+01 3,-1 54 3 -1 0.128860 -0.537613 3.858732 Rho 0.3301893E+00 |GRAD(Rho)| 0.2289907E-15 GRAD(Rho)x 0.1637997E-16 GRAD(Rho)y -0.7945338E-16 GRAD(Rho)z -0.2141392E-15 Laplacian -0.1758155E+01 (-1/4)Del**2(Rho)) 0.4395388E+00 Diamond 0.6238314E+01 Metallicity -0.6182453E+01 Ellipticity 0.1042201E-02 Gb(Abramov) 0.1598788E+00 Vb(Abramov) -0.7592964E+00 Hb(Abramov) -0.5994176E+00 Ex_ueg -0.1685527E+00 Ec_ueg -0.2089721E-01 Delta_ex 0.1777410E+00 Delta_ec 0.6046243E-01 Delta_et -0.1457097E+01 Pxc 0.8065797E+01 Qxc 0.2939692E+01 3,-1 55 3 -1 1.735472 -2.187407 -0.689865 Rho 0.9513372E-01 |GRAD(Rho)| 0.1875026E-15 GRAD(Rho)x -0.1772603E-15 GRAD(Rho)y -0.5347827E-16 GRAD(Rho)z 0.2959872E-16 Laplacian 0.3899188E+00 (-1/4)Del**2(Rho)) -0.9747971E-01 Diamond 0.4614956E+00 Metallicity 0.3503723E+01 Ellipticity 0.4239637E-01 Gb(Abramov) 0.1219101E+00 Vb(Abramov) -0.1463405E+00 Hb(Abramov) -0.2443041E-01 Ex_ueg -0.3207483E-01 Ec_ueg -0.5031225E-02 Delta_ex -0.3765049E-01 Delta_ec 0.1115156E-01 Delta_et -0.1373176E+00 Pxc 0.6375153E+01 Qxc -0.3376252E+01 3,-1 56 3 -1 4.464506 -0.326734 -0.949468 Rho 0.1555589E+00 |GRAD(Rho)| 0.6333917E-14 GRAD(Rho)x 0.5602615E-16 GRAD(Rho)y 0.2544419E-15 GRAD(Rho)z -0.6328556E-14 Laplacian 0.5750203E+00 (-1/4)Del**2(Rho)) -0.1437551E+00 Diamond 0.1229678E+01 Metallicity 0.5392062E+01 Ellipticity 0.1147625E+00 Gb(Abramov) 0.2250261E+00 Vb(Abramov) -0.3062971E+00 Hb(Abramov) -0.8127102E-01 Ex_ueg -0.6178907E-01 Ec_ueg -0.8800310E-02 Delta_ex -0.6242506E-01 Delta_ec 0.1466669E-01 Delta_et -0.1967193E+00 Pxc 0.7021238E+01 Qxc -0.4256246E+01 3,-1 57 3 -1 3.847807 -0.374842 0.475758 Rho 0.2408803E+00 |GRAD(Rho)| 0.3024324E-15 GRAD(Rho)x -0.1164975E-15 GRAD(Rho)y 0.3408461E-17 GRAD(Rho)z 0.2790736E-15 Laplacian 0.8481645E+00 (-1/4)Del**2(Rho)) -0.2120411E+00 Diamond 0.3063267E+01 Metallicity 0.7576501E+01 Ellipticity 0.6125078E-02 Gb(Abramov) 0.4091157E+00 Vb(Abramov) -0.6061903E+00 Hb(Abramov) -0.1970746E+00 Ex_ueg -0.1106930E+00 Ec_ueg -0.1449999E-01 Delta_ex -0.1028400E+00 Delta_ec 0.1919205E-01 Delta_et -0.2679866E+00 Pxc 0.7634006E+01 Qxc -0.5358470E+01 3,-1 58 3 -1 3.113784 0.448238 -0.581081 Rho 0.1913878E+00 |GRAD(Rho)| 0.8622262E-15 GRAD(Rho)x 0.5506934E-15 GRAD(Rho)y 0.6601707E-15 GRAD(Rho)z -0.6591949E-16 Laplacian 0.7549224E+00 (-1/4)Del**2(Rho)) -0.1887306E+00 Diamond 0.2006823E+01 Metallicity 0.5801872E+01 Ellipticity 0.1244960E-01 Gb(Abramov) 0.3083188E+00 Vb(Abramov) -0.4279071E+00 Hb(Abramov) -0.1195883E+00 Ex_ueg -0.8145871E-01 Ec_ueg -0.1114377E-01 Delta_ex -0.8584778E-01 Delta_ec 0.1743180E-01 Delta_et -0.2369408E+00 Pxc 0.7309800E+01 Qxc -0.4924779E+01 3,-1 59 3 -1 5.848022 -0.406233 -1.115011 Rho 0.3290346E+00 |GRAD(Rho)| 0.6859756E-15 GRAD(Rho)x -0.3294992E-15 GRAD(Rho)y 0.2706598E-15 GRAD(Rho)z -0.5373416E-15 Laplacian -0.1751691E+01 (-1/4)Del**2(Rho)) 0.4379228E+00 Diamond 0.6322583E+01 Metallicity -0.6169145E+01 Ellipticity 0.1473957E-02 Gb(Abramov) 0.1583197E+00 Vb(Abramov) -0.7545622E+00 Hb(Abramov) -0.5962425E+00 Ex_ueg -0.1677673E+00 Ec_ueg -0.2081168E-01 Delta_ex 0.1763797E+00 Delta_ec 0.6107081E-01 Delta_et -0.1466511E+01 Pxc 0.8061207E+01 Qxc 0.2888117E+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 40 34 41 35 47 55 36 58 50 32 49 33 52 46 30 31 28 29 37 39 51 57 45 56 44 53 48 54 59 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 11 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 12 21 24 18 23 25 27 26 1.733487 1.723519 1.904056 1.731564 2.168822 2.069189 2.151096 1.793504 1.728260 1.937173 1.732143 2.022337 2.162616 1.707492 1.953086 2.001061 1.725089 1.731807 1.731340 1.905543 1.877713 1.715903 1.826792 1.886014 1.689245 1.783595 1.746450 0.981685 0.982304 1.733539 1.723611 1.904647 1.731603 2.169327 2.069816 2.151497 1.793999 1.728328 1.937624 1.732192 2.022565 2.163038 1.707949 1.953761 2.002145 1.725158 1.731831 1.731411 1.905928 1.878195 1.715940 1.827349 1.887402 1.689599 1.785121 1.746778 0.981857 0.982540 21 21 23 21 25 25 25 22 21 23 21 25 25 21 23 23 21 20 21 23 23 21 23 23 21 21 21 17 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 O Mo O Mo O O O Mo O Mo O Mo O O V O O O O O O O O O O H H -0.7204 2.2082 -0.9003 2.2104 -0.6778 -0.9617 -0.6779 2.2090 -0.7113 2.2895 -0.6834 2.4779 -0.9158 -0.6661 2.0133 -0.9508 -0.9469 -0.9168 -0.6833 -0.6711 -0.9292 -0.6820 -0.7073 -0.7168 -0.9193 0.3259 0.3040 1.9813 1.9860 1.9541 1.9845 1.9842 1.9653 1.9838 1.9896 1.9813 1.9284 1.9905 1.8848 1.9418 1.9832 1.8975 1.9401 1.9458 1.9707 1.9830 1.9827 1.9504 1.9894 1.8958 1.8893 1.9650 0.5767 0.6010 4.7056 6.1177 4.9164 6.1260 4.6583 4.9700 4.6598 6.1194 4.6964 6.1208 4.6559 6.0849 4.9452 4.6489 6.0906 4.9842 4.9721 4.9186 4.6653 4.6544 4.9498 4.6577 4.7838 4.7967 4.9252 0.0974 0.0950 0.0336 3.6881 0.0299 3.6790 0.0353 0.0264 0.0343 3.6820 0.0336 3.6613 0.0370 3.5524 0.0288 0.0340 2.9986 0.0265 0.0289 0.0276 0.0350 0.0340 0.0290 0.0350 0.0277 0.0309 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 O Mo O Mo O O O Mo O Mo O Mo O O V O O O O O O O O O O H H -0.995356 3.113477 -1.152168 3.124412 -0.948849 -1.063663 -0.947871 3.114881 -0.987111 3.099130 -0.945340 3.136666 -1.194654 -0.949892 2.062095 -1.220523 -1.198130 -1.010983 -0.955134 -0.954830 -1.170588 -0.975797 -0.555721 -0.667583 -1.031733 0.141492 0.133774 -0.758294 2.341720 -0.895056 2.353199 -0.687120 -0.867331 -0.683884 2.337297 -0.741036 2.326058 -0.689618 2.304496 -0.928123 -0.714833 1.563098 -0.960373 -0.963012 -0.823476 -0.696564 -0.721616 -0.924364 -0.748072 -0.698846 -0.760706 -0.825653 0.433719 0.428390 -0.762517 2.451783 -0.952101 2.381900 -0.704606 -0.871260 -0.629186 2.461760 -0.720859 2.380958 -0.653518 2.260306 -1.034103 -0.701978 1.407854 -1.048318 -1.019588 -0.785536 -0.707430 -0.718359 -0.970334 -0.788040 -0.584197 -0.666638 -0.807849 0.385897 0.395961 13.51088114 -1.00927600 5.54333521 14.63868547 18.43433307 4.69959821 -3.70039206 -29.23060913 -11.91656842 10.79627606 -152.3520 203.6316 -107.1283 -156.0330 -2.6136 -214.4953 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 0 Mar10-2024 00:42:48 Nodes: 1 Procs: 1 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 00:42:49 Nodes: 1 Procs: 1 Mar10-2024 00:42:50 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 00:42:51 Nodes: 1 Procs: 1 Mar10-2024 00:42:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 00:42:52 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -7.77585755 -7.87225303 -7.87679438 -7.87826966 -7.87854117 -7.87876179 -7.87885902 -7.87894054 -7.87947017 -7.87954162 -7.87985118 -7.88043099 -7.88069804 -7.88088520 -7.88133794 -7.88143479 -7.88161616 -7.88177404 -7.88193109 -7.88206614 -7.88213797 -7.88220269 -7.88230861 -7.88235959 -7.88242379 -7.88247151 -7.88249252 -7.88251905 -7.88255290 -7.88255740 -7.88257357 -7.88261020 -7.88261625 -7.88262251 -7.88263102 -7.88260166 -7.88260795 -7.88261964 -7.88262794 -7.88260617 -7.88261232 -7.88259921 -7.88246939 -7.88256205 -7.88259168 -7.88259671 -7.88253817 -7.88254971 -7.88263131 -7.88261054 -7.88259448 -7.88240706 -7.88250771 -7.88255827 GEOMETRY CONVERGED