ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:19:39 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 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:19:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.73 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 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 0 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:19:40 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 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 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 0 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 00:19:40 Nodes: 1 Procs: 1 Mar05-2024 00:19:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:19:42 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 159.9376 AuxInfo=1/1/N:1;5;2;3;4/rA:6nMoO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.6457,1.3517,-.0185;-.2979,2.3908,1.05;1.7427,.349,.9353;-.432,.2947,-.9353;1.6507,2.5351,-1.2052;2.2507,2.0624,-1.8174;/R:/0/N:1,5,2,3,4/E:(3,4,5)/CRV:3.1,4.1,5.1 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.Mo ADF 2019 Mar05-2024 00:19:40 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 00:19:41 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 00:19:39 1 1 Hydrogen TZP 1 1 -1.75055617 0.00099474 0.00100000 T 0.00050914 0.00066667 T 0.00099474 0.00050914 0.00097661 0.01000000 T 0.00050695 0.00666667 T Cartesian 159.9376 AuxInfo=1/1/N:1;5;2;3;4/rA:6nMoO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.646,1.3521,-.0182;-.2985,2.3906,1.0507;1.7431,.3491,.9357;-.4314,.2955,-.9363;1.6503,2.5345,-1.2054;2.2503,2.0618,-1.8175;/R:/0/N:1,5,2,3,4/E:(3,4,5)/CRV:3.1,4.1,5.1 2 2 CONVERGED -1.75055714 0.00054420 0.00100000 T 0.00024309 0.00066667 T 0.00054420 0.00024309 0.00089277 0.01000000 T 0.00050432 0.00666667 T NOSYM -1 Mo O O O O H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 60.60 28.13 93.21 0.557002 95.739 213.027 215.525 274.302 303.428 305.703 603.598 729.325 845.490 852.413 894.413 3652.085 Mo O O O O H 0.002 0.000 0.002 -0.012 -0.003 -0.006 0.017 -0.002 -0.029 -0.028 0.007 0.019 -0.034 -0.006 -0.036 0.732 0.046 0.676 0.036 -0.080 -0.041 0.192 0.231 -0.232 -0.102 -0.074 0.137 -0.127 -0.075 0.132 -0.183 0.360 0.208 -0.012 0.748 0.080 -0.108 -0.001 -0.092 0.048 -0.000 0.045 0.264 0.281 -0.250 -0.190 -0.283 0.302 0.527 0.009 0.452 0.202 -0.048 0.177 0.097 0.088 -0.116 -0.148 -0.482 0.191 -0.419 -0.110 0.242 -0.172 -0.107 0.450 0.138 0.143 -0.159 0.154 0.236 -0.212 0.080 0.004 0.069 -0.499 -0.012 -0.426 0.209 -0.228 -0.253 -0.214 0.215 0.245 0.038 0.001 0.032 -0.361 -0.032 -0.335 0.036 -0.109 -0.038 -0.001 -0.257 -0.006 0.236 0.485 0.404 -0.453 0.471 -0.176 -0.002 -0.033 0.016 -0.040 0.025 -0.064 0.085 0.095 -0.101 -0.009 -0.033 0.012 -0.043 0.002 0.004 0.001 0.001 0.045 -0.456 -0.570 0.543 -0.182 0.264 0.194 0.004 0.008 -0.005 0.028 -0.028 -0.031 0.001 -0.011 0.012 -0.010 -0.010 0.001 -0.026 0.053 0.024 -0.317 -0.851 0.410 0.145 0.008 0.128 -0.021 -0.012 -0.039 -0.416 0.367 -0.376 -0.439 -0.406 -0.361 -0.003 0.001 -0.004 -0.112 -0.010 -0.102 0.065 -0.134 -0.064 -0.316 0.350 0.356 -0.233 0.232 -0.179 0.185 0.225 0.181 -0.020 0.045 0.020 -0.206 -0.510 0.248 0.052 0.039 -0.062 -0.333 0.354 0.377 0.326 -0.308 0.300 -0.334 -0.323 -0.268 0.025 0.049 -0.031 -0.035 -0.165 0.051 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.039 0.029 0.040 0.617 -0.467 -0.630 95.738639 213.027048 215.524893 274.302309 303.428181 305.703220 603.598310 729.325215 845.490298 852.412850 894.413202 3652.085358 8898.952173 128.997218 359.118914 600.876735 1.632666 72.293536 2152.919534 441.730810 2555.395915 2696.199831 317.567040 211.779367 213.552271 6.888000 19.400539 41.313589 0.124174 5.539589 325.727093 80.752689 541.557899 576.076468 71.195360 193.866440 1.000000 298.150000 477.1087 532.3318 539.0897 1 NOSYM 298.15 41.172 26.418 13.107 80.697 0.889 0.889 15.071 16.849 2.981 2.981 14.095 20.056 159.9376 AuxInfo=1/1/N:1;5;2;3;4/rA:6nMoO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.646,1.3521,-.0182;-.2985,2.3906,1.0507;1.7431,.3491,.9357;-.4314,.2955,-.9363;1.6503,2.5345,-1.2054;2.2503,2.0618,-1.8175;/R:/0/N:1,5,2,3,4/E:(3,4,5)/CRV:3.1,4.1,5.1 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -9.270 -9.211 -9.001 -8.396 -7.855 -7.202 -7.145 -6.618 -6.531 -6.248 -2.101 -1.913 -0.916 -0.453 0.070 0.212 0.904 3.386 3.556 3.566 A A A A A A A A A A A A A A A A A A A A 0.00000000008435 0.00002526921534 0.00002250416840 1 2 3 4 5 6 42 8 8 8 8 1 0.646029 1.352133 -0.018193 -0.298458 2.390599 1.050744 1.743055 0.349136 0.935664 -0.431372 0.295542 -0.936297 1.650322 2.534505 -1.205398 2.250330 2.061766 -1.817522 1 3 -3 0.646029 1.352133 -0.018193 Rho 0.1240652E+06 3,-3 2 3 -3 -0.298458 2.390599 1.050744 Rho 0.3193066E+03 3,-3 3 3 -3 1.743055 0.349136 0.935664 Rho 0.3192978E+03 3,-3 4 3 -3 -0.431372 0.295542 -0.936297 Rho 0.3192953E+03 3,-3 5 3 -3 1.650322 2.534505 -1.205398 Rho 0.3187203E+03 3,-3 6 3 -3 2.250330 2.061766 -1.817522 Rho 0.4669677E+00 3,-3 7 3 -1 1.230543 0.815459 0.492173 Rho 0.2114899E+00 |GRAD(Rho)| 0.1150445E-15 GRAD(Rho)x 0.7567731E-16 GRAD(Rho)y -0.3726945E-16 GRAD(Rho)z -0.7822519E-16 Laplacian 0.7635182E+00 (-1/4)Del**2(Rho)) -0.1908795E+00 Diamond 0.2330201E+01 Metallicity 0.6775530E+01 Ellipticity 0.8612192E-02 Gb(Abramov) 0.3428047E+00 Vb(Abramov) -0.4947299E+00 Hb(Abramov) -0.1519252E+00 Ex_ueg -0.9306177E-01 Ec_ueg -0.1249060E-01 Delta_ex -0.8934186E-01 Delta_ec 0.1761589E-01 Delta_et -0.2429228E+00 Pxc 0.7450543E+01 Qxc -0.5071664E+01 3,-1 8 3 -1 1.184888 1.948981 -0.652280 Rho 0.1313008E+00 |GRAD(Rho)| 0.1665452E-15 GRAD(Rho)x -0.5393906E-17 GRAD(Rho)y -0.1533807E-15 GRAD(Rho)z 0.6467266E-16 Laplacian 0.5047101E+00 (-1/4)Del**2(Rho)) -0.1261775E+00 Diamond 0.8745120E+00 Metallicity 0.4631094E+01 Ellipticity 0.1007614E+00 Gb(Abramov) 0.1815083E+00 Vb(Abramov) -0.2368391E+00 Hb(Abramov) -0.5533081E-01 Ex_ueg -0.4928805E-01 Ec_ueg -0.7257471E-02 Delta_ex -0.5250562E-01 Delta_ec 0.1328969E-01 Delta_et -0.1735267E+00 Pxc 0.6791353E+01 Qxc -0.3950853E+01 3,-1 9 3 -1 0.069938 0.786937 -0.507122 Rho 0.2114119E+00 |GRAD(Rho)| 0.2121590E-15 GRAD(Rho)x 0.1407294E-15 GRAD(Rho)y 0.1929880E-16 GRAD(Rho)z 0.1575888E-15 Laplacian 0.7629353E+00 (-1/4)Del**2(Rho)) -0.1907338E+00 Diamond 0.2327488E+01 Metallicity 0.6776539E+01 Ellipticity 0.8061292E-02 Gb(Abramov) 0.3425751E+00 Vb(Abramov) -0.4944163E+00 Hb(Abramov) -0.1518412E+00 Ex_ueg -0.9301601E-01 Ec_ueg -0.1248533E-01 Delta_ex -0.8926581E-01 Delta_ec 0.1760535E-01 Delta_et -0.2427754E+00 Pxc 0.7450023E+01 Qxc -0.5070379E+01 3,-1 10 3 -1 0.140439 1.904263 0.554043 Rho 0.2123099E+00 |GRAD(Rho)| 0.2253333E-15 GRAD(Rho)x 0.1423015E-16 GRAD(Rho)y 0.2190088E-15 GRAD(Rho)z -0.5106592E-16 Laplacian 0.7626895E+00 (-1/4)Del**2(Rho)) -0.1906724E+00 Diamond 0.2332014E+01 Metallicity 0.6826780E+01 Ellipticity 0.1572021E-01 Gb(Abramov) 0.3440613E+00 Vb(Abramov) -0.4974502E+00 Hb(Abramov) -0.1533889E+00 Ex_ueg -0.9354318E-01 Ec_ueg -0.1254602E-01 Delta_ex -0.8929289E-01 Delta_ec 0.1750483E-01 Delta_et -0.2411822E+00 Pxc 0.7456005E+01 Qxc -0.5101043E+01 3,-1 11 3 -1 2.112219 2.166588 -1.676344 Rho 0.3342693E+00 |GRAD(Rho)| 0.7677039E-15 GRAD(Rho)x 0.7067025E-15 GRAD(Rho)y 0.2992500E-15 GRAD(Rho)z -0.1975831E-16 Laplacian -0.1685517E+01 (-1/4)Del**2(Rho)) 0.4213793E+00 Diamond 0.6239955E+01 Metallicity -0.6582244E+01 Ellipticity 0.2872093E-02 Gb(Abramov) 0.1813507E+00 Vb(Abramov) -0.7840808E+00 Hb(Abramov) -0.6027301E+00 Ex_ueg -0.1713354E+00 Ec_ueg -0.2120006E-01 Delta_ex 0.1706322E+00 Delta_ec 0.5901072E-01 Delta_et -0.1425296E+01 Pxc 0.8081835E+01 Qxc 0.2891545E+01 3,-1 1 2 3 4 5 10 7 9 8 11 1 1 1 1 5 2 3 4 5 6 1.764396 1.766157 1.766378 1.953475 0.978870 1.764508 1.766213 1.766428 1.954634 0.979022 21 21 21 23 17 1 2 3 4 5 6 Mo O O O O H 2.0256 -0.8326 -0.8403 -0.8419 -0.8290 0.3182 2.0163 1.9655 1.9641 1.9639 1.8814 0.5800 6.2072 4.8388 4.8480 4.8500 4.9180 0.1019 3.7509 0.0283 0.0281 0.0280 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 Mo O O O O H 3.038621 -1.118232 -1.127790 -1.130272 -0.754998 0.092670 2.237408 -0.894876 -0.913188 -0.916079 -0.902490 0.389225 0.286636 -0.319583 -0.436958 -0.438800 -0.505310 0.414015 -0.46838669 -5.70824915 -2.86899541 6.40582774 4.91903929 0.92515267 -7.95878382 -9.65710872 -5.58609968 4.73806942 -26.5569 44.6473 -25.3308 -37.6611 -2.7337 -47.6351 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 0 Mar05-2024 00:19:39 Nodes: 1 Procs: 1 Mar05-2024 00:19:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 00:19:40 Nodes: 1 Procs: 1 Mar05-2024 00:19:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 00:19:42 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.75055617 -1.75055714 GEOMETRY CONVERGED