ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:58:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:58:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.80 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 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 0 Mar03-2024 21:58:18 Nodes: 1 Procs: 1 Mar03-2024 21:58:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:58:19 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.47 0.01 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 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 0 Mar03-2024 21:58:18 Nodes: 1 Procs: 1 Mar03-2024 21:58:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:58:19 Nodes: 1 Procs: 1 Mar03-2024 21:58:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:58:20 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4651,-.7157,-1.0557;-.9045,1.8257,-.238;-2.6733,1.152,-.4708;-1.0174,-1.8269,-1.3431;.493,-.7983,-1.0738;.8193,1.0569,-.5026;-1.0629,-3.3544,-.2934;1.7034,1.9381,-1.6705;1.7383,1.1204,.9372;-3.526,2.0913,-1.6159;-3.5507,1.2672,.9909;-1.0435,-2.4112,-2.9316;-1.037,-3.2204,.6857;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 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.O ADF 2019 Mar03-2024 21:58:19 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar03-2024 21:58:18 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar03-2024 21:58:17 1 1 Hydrogen TZP 1 1 -3.50722286 0.00074212 0.00100000 T 0.00032932 0.00066667 T 0.00074212 0.00032932 0.00118543 0.01000000 T 0.00044213 0.00666667 T Cartesian 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4647,-.7149,-1.0559;-.9047,1.8261,-.2382;-2.6735,1.1523,-.4708;-1.0178,-1.8268,-1.3431;.4926,-.7983,-1.0739;.8191,1.0566,-.5026;-1.0617,-3.3543,-.2932;1.7037,1.9371,-1.6706;1.7382,1.1197,.9371;-3.5265,2.092,-1.6157;-3.5518,1.2673,.991;-1.0431,-2.4114,-2.9315;-1.0362,-3.2207,.6858;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 2 2 CONVERGED -3.50723432 0.00047154 0.00100000 T 0.00017398 0.00066667 T 0.00047154 0.00017398 0.00348204 0.01000000 T 0.00112154 0.00666667 T NOSYM 1 O O Mo Mo O Mo O O O O O O H 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 4635.2362 4812.9024 8109.7779 1 NOSYM 298.15 44.125 33.558 39.222 116.906 0.889 0.889 29.721 31.499 2.981 2.981 37.430 43.391 784.99 97.01 917.98 1.012253 -96.624 -83.893 -67.940 -58.471 97.643 112.549 119.025 125.791 140.166 150.182 173.091 178.299 193.217 216.742 238.444 248.580 255.976 327.567 330.437 447.235 451.136 480.728 658.251 697.166 753.730 770.541 811.010 938.246 938.825 971.800 978.968 994.858 3528.544 O O Mo Mo O Mo O O O O O O H -0.009 0.043 -0.173 -0.004 0.006 -0.017 -0.000 0.002 0.006 -0.020 0.000 0.001 -0.009 -0.057 0.230 -0.001 -0.002 -0.006 -0.050 -0.019 -0.028 -0.041 -0.103 -0.115 0.045 0.126 -0.040 -0.044 0.076 0.101 0.050 -0.097 0.044 0.244 0.023 -0.011 -0.878 0.009 -0.011 -0.003 0.085 -0.309 -0.002 -0.082 0.227 -0.000 -0.004 0.002 -0.006 0.011 -0.026 -0.003 0.067 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0.025 0.119 0.991 -96.624187 -83.892942 -67.940255 -58.470688 97.642835 112.549361 119.024873 125.791144 140.165789 150.181899 173.091181 178.299259 193.217406 216.742412 238.444325 248.579681 255.975798 327.566701 330.437090 447.234652 451.136033 480.728034 658.250506 697.166492 753.730315 770.540746 811.010311 938.245925 938.824514 971.800140 978.967594 994.858265 3528.543856 2846.039348 261.539449 144.179202 10548.534298 380.421398 680.884490 208.400824 40.283252 411.458832 217.591043 423.565752 122.094964 921.631038 674.491236 231.326287 905.501983 143.417062 15.812758 0.026341 807.257107 229.668672 1272.122719 17.277951 3425.139156 1198.285696 12323.160845 6485.108630 3.070679 2832.745099 564.299826 285.595557 627.948501 610.095463 -68.929452 -5.499721 -2.455319 -154.599610 9.310723 19.208548 6.217492 1.270143 14.455945 8.190995 18.376968 5.456641 44.635603 36.643613 13.825793 56.420003 9.201906 1.298331 0.002182 90.495168 25.970921 153.287425 2.850766 598.539472 226.388535 2380.103245 1318.322613 0.722153 666.607182 137.456393 70.080604 156.589743 539.599309 -96.624 -83.893 -67.940 -58.471 94.004 75.099 -41.807 193.682 -0.263 0.044 0.012 -0.396 0.005 -0.066 -0.043 0.019 -0.002 0.015 0.062 -0.002 67.514 6.345 5.649 153.254 0.00477414 0.00344924 -0.00108718 0.02737847 14.275984 16.160629 16.436116 19.285594 1.000000 298.150000 4635.2362 4812.9024 8109.7779 1 NOSYM 298.15 44.125 33.558 49.005 126.688 0.889 0.889 31.558 33.335 2.981 2.981 43.197 49.159 431.8145999999999 AuxInfo=1/1/N:3;6;4;7;1;2;5;8;9;10;11;12/rA:13nOOMoMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4647,-.7149,-1.0559;-.9047,1.8261,-.2382;-2.6735,1.1523,-.4708;-1.0178,-1.8268,-1.3431;.4926,-.7983,-1.0739;.8191,1.0566,-.5026;-1.0617,-3.3543,-.2932;1.7037,1.9371,-1.6706;1.7382,1.1197,.9371;-3.5265,2.092,-1.6157;-3.5518,1.2673,.991;-1.0431,-2.4114,-2.9315;-1.0362,-3.2207,.6858;/R:/0/N:4,3,6,7,12,10,11,8,9,1,5,2/E:(2,3)(6,7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 -9.937 -9.727 -9.592 -9.409 -9.283 -9.196 -9.019 -8.933 -8.380 -8.344 -5.614 -5.313 -5.037 -4.944 -4.263 -4.020 -3.708 -3.034 -2.956 -2.771 A A A A A A A A A A A A A A A A A A A A 0.00000000022077 0.00011700794198 0.00005147485326 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 8 8 8 8 8 42 42 42 1 -2.464735 -0.714932 -1.055941 -0.904673 1.826084 -0.238176 0.492575 -0.798329 -1.073950 -1.061702 -3.354312 -0.293248 1.703734 1.937090 -1.670575 1.738248 1.119652 0.937149 -3.526517 2.092022 -1.615680 -3.551763 1.267317 0.990967 -1.043072 -2.411405 -2.931495 -2.673490 1.152286 -0.470766 -1.017777 -1.826766 -1.343063 0.819080 1.056569 -0.502617 -1.036223 -3.220701 0.685828 1 3 -3 -2.464735 -0.714932 -1.055941 Rho 0.3190318E+03 3,-3 2 3 -3 -0.904673 1.826084 -0.238176 Rho 0.3189909E+03 3,-3 3 3 -3 0.492575 -0.798329 -1.073950 Rho 0.3190314E+03 3,-3 4 3 -3 -1.061702 -3.354312 -0.293248 Rho 0.3189045E+03 3,-3 5 3 -3 1.703734 1.937090 -1.670575 Rho 0.3196033E+03 3,-3 6 3 -3 1.738248 1.119652 0.937149 Rho 0.3196077E+03 3,-3 7 3 -3 -3.526517 2.092022 -1.615680 Rho 0.3196038E+03 3,-3 8 3 -3 -3.551763 1.267317 0.990967 Rho 0.3196078E+03 3,-3 9 3 -3 -1.043072 -2.411405 -2.931495 Rho 0.3197028E+03 3,-3 10 3 -3 -2.673490 1.152286 -0.470766 Rho 0.1240640E+06 3,-3 11 3 -3 -1.017777 -1.826766 -1.343063 Rho 0.1240648E+06 3,-3 12 3 -3 0.819080 1.056569 -0.502617 Rho 0.1240640E+06 3,-3 13 3 -3 -1.036223 -3.220701 0.685828 Rho 0.4392301E+00 3,-3 14 3 -1 -2.550147 0.171023 -0.775258 Rho 0.1201918E+00 |GRAD(Rho)| 0.8947897E-12 GRAD(Rho)x -0.1110661E-12 GRAD(Rho)y 0.8481622E-12 GRAD(Rho)z 0.2625527E-12 Laplacian 0.5127187E+00 (-1/4)Del**2(Rho)) -0.1281797E+00 Diamond 0.7937611E+00 Metallicity 0.3934221E+01 Ellipticity 0.2506030E-01 Gb(Abramov) 0.1695010E+00 Vb(Abramov) -0.2108223E+00 Hb(Abramov) -0.4132130E-01 Ex_ueg -0.4380781E-01 Ec_ueg -0.6563666E-02 Delta_ex -0.5215239E-01 Delta_ec 0.1366401E-01 Delta_et -0.1755787E+00 Pxc 0.6674290E+01 Qxc -0.3816769E+01 3,-1 15 3 +1 -0.957683 0.148721 -0.770530 Rho 0.8453921E-02 |GRAD(Rho)| 0.1876574E-15 GRAD(Rho)x 0.1831798E-15 GRAD(Rho)y -0.3881420E-16 GRAD(Rho)z -0.1240692E-16 Laplacian 0.2802542E-01 (-1/4)Del**2(Rho)) -0.7006354E-02 Diamond 0.5978188E-03 Metallicity 0.8626304E+00 Ellipticity -0.1356443E+01 Gb(Abramov) 0.5678218E-02 Vb(Abramov) -0.4350083E-02 Hb(Abramov) 0.1328136E-02 Ex_ueg -0.1271928E-02 Ec_ueg -0.2984489E-03 Delta_ex -0.1212600E-02 Delta_ec 0.2833561E-03 Delta_et -0.2018865E-02 Pxc 0.4261796E+01 Qxc -0.4279420E+01 3,+1 16 3 -1 -1.776040 -1.226071 -1.187999 Rho 0.1657460E+00 |GRAD(Rho)| 0.3691645E-11 GRAD(Rho)x -0.2848926E-11 GRAD(Rho)y 0.2269329E-11 GRAD(Rho)z 0.6016726E-12 Laplacian 0.6727428E+00 (-1/4)Del**2(Rho)) -0.1681857E+00 Diamond 0.1526708E+01 Metallicity 0.5122744E+01 Ellipticity 0.3000751E-01 Gb(Abramov) 0.2557192E+00 Vb(Abramov) -0.3432527E+00 Hb(Abramov) -0.8753349E-01 Ex_ueg -0.6724231E-01 Ec_ueg -0.9458992E-02 Delta_ex -0.7396354E-01 Delta_ec 0.1648517E-01 Delta_et -0.2218981E+00 Pxc 0.7108824E+01 Qxc -0.4486671E+01 3,-1 17 3 -1 -0.225247 -1.269702 -1.197603 Rho 0.1658387E+00 |GRAD(Rho)| 0.1895751E-14 GRAD(Rho)x -0.1427379E-14 GRAD(Rho)y 0.1214767E-14 GRAD(Rho)z 0.2842575E-15 Laplacian 0.6734779E+00 (-1/4)Del**2(Rho)) -0.1683695E+00 Diamond 0.1529671E+01 Metallicity 0.5121922E+01 Ellipticity 0.2974523E-01 Gb(Abramov) 0.2559756E+00 Vb(Abramov) -0.3435816E+00 Hb(Abramov) -0.8760608E-01 Ex_ueg -0.6729244E-01 Ec_ueg -0.9465013E-02 Delta_ex -0.7405702E-01 Delta_ec 0.1650498E-01 Delta_et -0.2221906E+00 Pxc 0.7109599E+01 Qxc -0.4486950E+01 3,-1 18 3 -1 -3.147036 1.215683 0.313235 Rho 0.2456006E+00 |GRAD(Rho)| 0.3047203E-15 GRAD(Rho)x 0.1328148E-15 GRAD(Rho)y 0.4317158E-16 GRAD(Rho)z 0.2708337E-15 Laplacian 0.8376156E+00 (-1/4)Del**2(Rho)) -0.2094039E+00 Diamond 0.3115110E+01 Metallicity 0.7924114E+01 Ellipticity 0.4498872E-02 Gb(Abramov) 0.4161593E+00 Vb(Abramov) -0.6229148E+00 Hb(Abramov) -0.2067554E+00 Ex_ueg -0.1135946E+00 Ec_ueg -0.1482712E-01 Delta_ex -0.1021710E+00 Delta_ec 0.1901539E-01 Delta_et -0.2664877E+00 Pxc 0.7661268E+01 Qxc -0.5373071E+01 3,-1 19 3 -1 -3.133511 1.657688 -1.084044 Rho 0.2456252E+00 |GRAD(Rho)| 0.5843471E-10 GRAD(Rho)x -0.2922445E-10 GRAD(Rho)y 0.3212267E-10 GRAD(Rho)z -0.3909835E-10 Laplacian 0.8375585E+00 (-1/4)Del**2(Rho)) -0.2093896E+00 Diamond 0.3114517E+01 Metallicity 0.7925980E+01 Ellipticity 0.4408619E-02 Gb(Abramov) 0.4161961E+00 Vb(Abramov) -0.6230025E+00 Hb(Abramov) -0.2068064E+00 Ex_ueg -0.1136098E+00 Ec_ueg -0.1482884E-01 Delta_ex -0.1021628E+00 Delta_ec 0.1900655E-01 Delta_et -0.2663343E+00 Pxc 0.7661409E+01 Qxc -0.5375137E+01 3,-1 20 3 -1 0.634029 0.082659 -0.799704 Rho 0.1200859E+00 |GRAD(Rho)| 0.2004610E-15 GRAD(Rho)x 0.7585349E-16 GRAD(Rho)y 0.1530351E-15 GRAD(Rho)z 0.1049338E-15 Laplacian 0.5121751E+00 (-1/4)Del**2(Rho)) -0.1280438E+00 Diamond 0.7923706E+00 Metallicity 0.3932614E+01 Ellipticity 0.2512032E-01 Gb(Abramov) 0.1692870E+00 Vb(Abramov) -0.2105302E+00 Hb(Abramov) -0.4124319E-01 Ex_ueg -0.4375634E-01 Ec_ueg -0.6557091E-02 Delta_ex -0.5209003E-01 Delta_ec 0.1365931E-01 Delta_et -0.1755030E+00 Pxc 0.6673133E+01 Qxc -0.3813518E+01 3,-1 21 3 -1 -1.734290 1.496587 -0.352233 Rho 0.1412480E+00 |GRAD(Rho)| 0.1715785E-15 GRAD(Rho)x -0.1534688E-15 GRAD(Rho)y -0.6132519E-16 GRAD(Rho)z -0.4610570E-16 Laplacian 0.5895733E+00 (-1/4)Del**2(Rho)) -0.1473933E+00 Diamond 0.1096282E+01 Metallicity 0.4477606E+01 Ellipticity 0.1832510E-01 Gb(Abramov) 0.2082571E+00 Vb(Abramov) -0.2691209E+00 Hb(Abramov) -0.6086377E-01 Ex_ueg -0.5432856E-01 Ec_ueg -0.7885636E-02 Delta_ex -0.6222490E-01 Delta_ec 0.1488803E-01 Delta_et -0.1958578E+00 Pxc 0.6889559E+01 Qxc -0.4179525E+01 3,-1 22 3 -1 -0.097079 1.451732 -0.367122 Rho 0.1415600E+00 |GRAD(Rho)| 0.6771540E-16 GRAD(Rho)x 0.5019856E-16 GRAD(Rho)y -0.4093541E-16 GRAD(Rho)z 0.1974264E-16 Laplacian 0.5912624E+00 (-1/4)Del**2(Rho)) -0.1478156E+00 Diamond 0.1102228E+01 Metallicity 0.4481261E+01 Ellipticity 0.1861000E-01 Gb(Abramov) 0.2089438E+00 Vb(Abramov) -0.2700720E+00 Hb(Abramov) -0.6112819E-01 Ex_ueg -0.5448860E-01 Ec_ueg -0.7905438E-02 Delta_ex -0.6243569E-01 Delta_ec 0.1492042E-01 Delta_et -0.1963417E+00 Pxc 0.6892546E+01 Qxc -0.4184581E+01 3,-1 23 3 -1 -1.039627 -2.616433 -0.763246 Rho 0.1688488E+00 |GRAD(Rho)| 0.9703901E-15 GRAD(Rho)x 0.6293455E-17 GRAD(Rho)y 0.7465816E-15 GRAD(Rho)z -0.6198655E-15 Laplacian 0.6189844E+00 (-1/4)Del**2(Rho)) -0.1547461E+00 Diamond 0.1468529E+01 Metallicity 0.5742442E+01 Ellipticity 0.1309427E+00 Gb(Abramov) 0.2512675E+00 Vb(Abramov) -0.3477888E+00 Hb(Abramov) -0.9652137E-01 Ex_ueg -0.6892586E-01 Ec_ueg -0.9660831E-02 Delta_ex -0.6864294E-01 Delta_ec 0.1558419E-01 Delta_et -0.2115727E+00 Pxc 0.7134569E+01 Qxc -0.4404653E+01 3,-1 24 3 -1 -1.031358 -2.140308 -2.196909 Rho 0.2561414E+00 |GRAD(Rho)| 0.1057932E-14 GRAD(Rho)x -0.1760643E-16 GRAD(Rho)y 0.3301396E-15 GRAD(Rho)z 0.1004947E-14 Laplacian 0.8667672E+00 (-1/4)Del**2(Rho)) -0.2166918E+00 Diamond 0.3382877E+01 Metallicity 0.8213161E+01 Ellipticity 0.1147118E-01 Gb(Abramov) 0.4410820E+00 Vb(Abramov) -0.6654722E+00 Hb(Abramov) -0.2243902E+00 Ex_ueg -0.1201411E+00 Ec_ueg -0.1556205E-01 Delta_ex -0.1068546E+00 Delta_ec 0.1936363E-01 Delta_et -0.2714759E+00 Pxc 0.7720129E+01 Qxc -0.5518316E+01 3,-1 25 3 -1 -1.041635 -3.244608 0.470433 Rho 0.3213256E+00 |GRAD(Rho)| 0.1666610E-15 GRAD(Rho)x 0.1361864E-15 GRAD(Rho)y -0.6547205E-16 GRAD(Rho)z 0.7030331E-16 Laplacian -0.1751697E+01 (-1/4)Del**2(Rho)) 0.4379242E+00 Diamond 0.6131454E+01 Metallicity -0.5930116E+01 Ellipticity 0.3834992E-02 Gb(Abramov) 0.1408741E+00 Vb(Abramov) -0.7196723E+00 Hb(Abramov) -0.5787982E+00 Ex_ueg -0.1625470E+00 Ec_ueg -0.2024253E-01 Delta_ex 0.1747977E+00 Delta_ec 0.6098041E-01 Delta_et -0.1450496E+01 Pxc 0.8029973E+01 Qxc 0.2866457E+01 3,-1 26 3 -1 1.314611 1.092015 0.269551 Rho 0.2455205E+00 |GRAD(Rho)| 0.2167011E-14 GRAD(Rho)x -0.1235177E-14 GRAD(Rho)y -0.1855917E-15 GRAD(Rho)z -0.1770827E-14 Laplacian 0.8369546E+00 (-1/4)Del**2(Rho)) -0.2092386E+00 Diamond 0.3111606E+01 Metallicity 0.7926064E+01 Ellipticity 0.4529702E-02 Gb(Abramov) 0.4158989E+00 Vb(Abramov) -0.6225592E+00 Hb(Abramov) -0.2066603E+00 Ex_ueg -0.1135452E+00 Ec_ueg -0.1482156E-01 Delta_ex -0.1020826E+00 Delta_ec 0.1900383E-01 Delta_et -0.2663290E+00 Pxc 0.7660810E+01 Qxc -0.5371688E+01 3,-1 27 3 -1 1.296100 1.530094 -1.128306 Rho 0.2455490E+00 |GRAD(Rho)| 0.1452238E-13 GRAD(Rho)x -0.7639722E-14 GRAD(Rho)y -0.7784301E-14 GRAD(Rho)z 0.9588467E-14 Laplacian 0.8371686E+00 (-1/4)Del**2(Rho)) -0.2092921E+00 Diamond 0.3111956E+01 Metallicity 0.7925570E+01 Ellipticity 0.4276969E-02 Gb(Abramov) 0.4159880E+00 Vb(Abramov) -0.6226839E+00 Hb(Abramov) -0.2066959E+00 Ex_ueg -0.1135628E+00 Ec_ueg -0.1482354E-01 Delta_ex -0.1021073E+00 Delta_ec 0.1899992E-01 Delta_et -0.2662399E+00 Pxc 0.7660973E+01 Qxc -0.5374090E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 21 22 19 18 17 23 24 20 27 26 25 1 1 2 2 3 3 4 4 4 5 6 6 7 3 4 3 6 10 11 5 7 12 6 8 9 13 1.967869 1.847242 1.907044 1.906150 1.709265 1.709169 1.846962 1.854033 1.692796 1.968165 1.709402 1.709320 0.988480 1.968179 1.847546 1.907285 1.906392 1.709370 1.709289 1.847267 1.855306 1.692817 1.968469 1.709504 1.709438 0.988851 23 23 23 23 21 21 23 23 20 23 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 O O Mo Mo O Mo O O O O O O H -0.9284 -0.9464 2.3301 2.4712 -0.9284 2.3315 -0.6423 -0.6201 -0.6174 -0.6199 -0.6174 -0.5658 0.3532 1.9557 1.9504 1.9320 1.9220 1.9557 1.9317 1.9001 1.9942 1.9946 1.9942 1.9946 2.0052 0.5596 4.9422 4.9657 6.0934 6.0709 4.9423 6.0929 4.7077 4.5882 4.5850 4.5879 4.5850 4.5197 0.0872 0.0305 0.0302 3.6445 3.5359 0.0304 3.6439 0.0344 0.0377 0.0378 0.0378 0.0379 0.0409 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 O O Mo Mo O Mo O O O O O O H -1.168977 -1.196513 3.109308 3.162066 -1.168583 3.109723 -0.609844 -0.895782 -0.892283 -0.895615 -0.892503 -0.831778 0.170782 -0.910254 -0.941261 2.334855 2.322106 -0.910166 2.335257 -0.653897 -0.623499 -0.618136 -0.623120 -0.618531 -0.518828 0.425475 -0.861853 -1.225578 2.710753 1.386169 -0.859585 2.715122 -0.372525 -0.676885 -0.666354 -0.674564 -0.665541 -0.230120 0.420961 -4.77408432 -6.43131127 -1.76856842 8.20252888 -4.06893167 7.30112135 1.94186371 8.88155232 -1.76715764 -4.81262065 -74.7992 87.9620 -44.1127 -60.5170 -3.9697 -95.4367 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 Mar03-2024 21:58:17 Nodes: 1 Procs: 1 0 Mar03-2024 21:58:18 Nodes: 1 Procs: 1 Mar03-2024 21:58:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:58:19 Nodes: 1 Procs: 1 Mar03-2024 21:58:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 21:58:20 Nodes: 1 Procs: 24 *** (NO TITLE) *** 1 -3.50722286 -3.50723432 GEOMETRY CONVERGED