ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:21:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 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 00:21:15 Nodes: 1 Procs: 1 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:21:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 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 00:21:15 Nodes: 1 Procs: 1 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 0 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:21:17 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 00:21:15 Nodes: 1 Procs: 1 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 0 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:21:19 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 159.9376 AuxInfo=1/1/N:1;3;5;2;4/rA:7nMoO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6968;.9536,1.0392,.2982;1.1083,-1.1175,-1.7692;-.9536,-1.0392,.2982;-1.1083,1.1175,-1.7692;1.991,-.747,-1.9868;-1.991,.747,-1.9868;/R:/0/N:1,3,5,2,4/E:(2,3)(4,5)/CRV: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 00:21:17 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 00:21:17 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 00:21:16 1 1 Hydrogen TZP 1 1 -1.72573354 0.00025058 0.00100000 T 0.00014250 0.00066667 T 0.00025058 0.00014250 0.00046164 0.01000000 T 0.00021893 0.00666667 T Cartesian 159.9376 AuxInfo=1/1/N:1;3;5;2;4/rA:7nMoO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6968;.9535,1.0393,.2985;1.1085,-1.1178,-1.7691;-.9535,-1.0393,.2985;-1.1085,1.1178,-1.7691;1.9909,-.747,-1.9872;-1.9909,.747,-1.9872;/R:/0/N:1,3,5,2,4/E:(2,3)(4,5)/CRV:4.1,5.1 2 2 CONVERGED -1.72573622 0.00013995 0.00100000 T 0.00005514 0.00066667 T 0.00013995 0.00005514 0.00050504 0.01000000 T 0.00022890 0.00666667 T C(2) 0 Mo O O O O H H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 47.12 20.22 70.83 0.832457 148.206 162.579 184.258 222.348 240.013 251.080 311.802 653.540 661.889 737.358 740.377 921.787 950.019 3619.165 3624.009 Mo O O O O H H 0.000 0.000 -0.009 0.039 -0.053 0.007 0.046 0.050 -0.015 -0.039 0.053 0.007 -0.046 -0.050 -0.015 0.310 -0.232 0.584 -0.310 0.232 0.584 0.028 0.012 0.000 -0.028 0.017 0.036 -0.073 -0.027 -0.059 -0.028 0.017 -0.036 -0.073 -0.027 0.059 0.233 -0.432 0.497 0.233 -0.432 -0.497 0.000 0.000 0.124 0.034 -0.012 0.117 -0.291 0.326 -0.487 -0.034 0.012 0.117 0.291 -0.326 -0.487 -0.121 0.128 -0.135 0.121 -0.128 -0.135 0.055 0.036 -0.000 -0.051 0.023 0.146 -0.097 -0.134 0.012 -0.051 0.023 -0.146 -0.097 -0.134 -0.012 -0.304 0.003 -0.594 -0.304 0.003 0.594 0.075 -0.130 -0.000 -0.319 0.306 -0.093 0.091 0.079 -0.250 -0.319 0.306 0.093 0.091 0.079 0.250 -0.006 0.228 -0.394 -0.006 0.228 0.394 -0.000 0.000 0.011 0.190 -0.120 -0.042 0.122 0.106 0.030 -0.190 0.120 -0.042 -0.122 -0.106 0.030 -0.145 0.522 -0.357 0.145 -0.522 -0.357 -0.000 0.000 -0.103 -0.210 -0.321 0.391 0.090 -0.025 -0.052 0.210 0.321 0.391 -0.090 0.025 -0.052 -0.068 0.149 -0.395 0.068 -0.149 -0.395 0.095 -0.096 0.000 -0.025 -0.006 -0.019 -0.261 0.325 0.281 -0.025 -0.006 0.019 -0.261 0.325 -0.281 -0.097 -0.406 -0.250 -0.097 -0.406 0.250 -0.000 0.000 0.107 0.014 0.025 -0.014 0.287 -0.346 -0.323 -0.014 -0.025 -0.014 -0.287 0.346 -0.323 0.126 0.376 0.173 -0.126 -0.376 0.173 0.000 -0.000 0.012 0.018 0.006 0.001 0.049 0.017 -0.012 -0.018 -0.006 0.001 -0.049 -0.017 -0.012 0.178 -0.549 -0.404 -0.178 0.549 -0.404 0.017 -0.013 -0.000 0.010 0.020 0.020 -0.051 -0.015 0.010 0.010 0.020 -0.020 -0.051 -0.015 -0.010 -0.181 0.553 0.397 -0.181 0.553 -0.397 -0.118 -0.125 -0.000 0.335 0.367 0.332 0.018 0.036 -0.003 0.335 0.367 -0.332 0.018 0.036 0.003 0.137 -0.316 -0.087 0.137 -0.316 0.087 0.000 -0.000 -0.129 0.368 0.404 0.416 0.025 -0.040 -0.026 -0.368 -0.404 0.416 -0.025 0.040 -0.026 0.004 0.111 0.071 -0.004 -0.111 0.071 0.000 0.000 -0.000 -0.000 0.000 0.000 0.040 0.016 -0.010 -0.000 0.000 -0.000 0.040 0.016 0.010 -0.637 -0.257 0.162 -0.637 -0.257 -0.162 0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.040 -0.016 0.010 0.000 0.001 -0.000 0.040 0.016 0.010 0.637 0.257 -0.161 -0.637 -0.257 -0.161 148.206006 162.578966 184.258033 222.347840 240.013350 251.080462 311.802498 653.540161 661.888983 737.358153 740.377040 921.786598 950.018738 3619.164644 3624.008647 4438.287613 4046.608417 287.543914 120.905104 276.117482 350.904975 278.399091 2912.638562 1496.154249 289.542429 216.601783 1995.911146 582.150454 571.781267 140.415159 164.876711 164.904918 13.280324 6.738382 16.611444 22.084141 21.758326 477.130244 248.221613 53.514167 40.196944 461.157911 138.626252 518.700102 127.550243 1.000000 298.150000 488.3202 542.8941 566.4446 2 C(2 298.15 41.191 25.132 15.808 82.131 0.889 0.889 21.910 23.688 2.981 2.981 16.897 22.859 159.9376 AuxInfo=1/1/N:1;3;5;2;4/rA:7nMoO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6968;.9535,1.0393,.2985;1.1085,-1.1178,-1.7691;-.9535,-1.0393,.2985;-1.1085,1.1178,-1.7691;1.9909,-.747,-1.9872;-1.9909,.747,-1.9872;/R:/0/N:1,3,5,2,4/E:(2,3)(4,5)/CRV:4.1,5.1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 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 -68.213 -42.569 -25.056 -23.126 -12.862 -10.537 -10.173 -9.658 -8.676 -8.253 -3.464 -3.312 -1.328 -0.827 1.192 2.927 3.506 3.913 4.140 5.624 -42.758 -42.435 -24.930 -22.911 -12.836 -10.503 -9.610 -8.488 -7.907 -7.610 -2.062 -1.133 0.369 3.250 3.575 4.240 5.476 7.201 11.904 13.112 A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B A B A B A B A B A B A B A A B A B A B B A A B A B A B A A B A B A A B B A B A A B B A A B B A B A B A A A B B B A A B A A B B A B A A B B B A A B B A A A B B A B B A A A B A B B A A A B B B B A A B A B A B A A B B A B A B A 1 1 2 2 3 3 4 4 5 5 6 6 7 8 7 9 8 10 9 10 11 12 11 13 12 14 13 15 16 14 17 15 18 19 16 17 20 18 21 22 19 20 23 24 21 22 25 23 26 24 27 28 29 25 26 27 30 31 28 32 33 29 30 34 31 35 36 32 33 34 37 38 35 36 39 40 41 37 38 42 39 40 43 44 45 41 46 42 43 47 48 49 44 45 46 47 50 51 48 52 49 53 50 54 55 51 52 56 53 57 54 58 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -68.2126 -42.7583 -42.5693 -42.4352 -25.0562 -24.9296 -23.1261 -22.9107 -12.8619 -12.8356 -10.5371 -10.5032 -10.1733 -9.6580 -9.6099 -8.6762 -8.4878 -8.2534 -7.9072 -7.6098 -3.4644 -3.3117 -2.0621 -1.3284 -1.1332 -0.8269 0.3689 1.1916 2.9268 3.2501 3.5064 3.5752 3.9129 4.1398 4.2403 5.4760 5.6237 7.2014 7.4029 11.3491 11.9039 13.1117 13.1741 13.3383 13.4581 14.3669 15.0991 15.7773 17.3234 17.5161 18.2014 18.6396 19.6326 19.7365 21.2606 21.6576 22.1240 23.1187 25.7330 25.8702 29.5040 29.6540 30.4144 30.5047 31.1039 31.1593 32.2985 33.1088 34.1685 35.1006 35.1820 36.3297 36.9073 38.8704 40.5344 42.1887 43.0200 43.9453 44.4541 44.8726 45.7777 48.3073 52.9244 54.3893 56.1693 59.9970 62.4606 63.1458 65.5404 67.0480 79.4327 89.5385 91.3236 114.1155 116.0853 117.4553 118.1993 118.7617 122.4112 123.2547 123.6996 124.5683 127.8024 128.0559 130.6694 130.7444 144.4471 145.1041 898.0028 908.1568 946.0282 947.4500 0.00000000008461 0.00002685681748 0.00002582013555 1 2 3 4 5 6 7 42 8 8 8 8 1 1 0.000000 0.000000 -0.696765 0.953462 1.039336 0.298483 1.108480 -1.117752 -1.769062 -0.953462 -1.039336 0.298483 -1.108480 1.117752 -1.769062 1.990907 -0.747009 -1.987234 -1.990907 0.747009 -1.987234 1 3 -3 0.000000 0.000000 -0.696765 Rho 0.1240651E+06 3,-3 2 3 -3 0.953462 1.039336 0.298483 Rho 0.3194831E+03 3,-3 3 3 -3 1.108480 -1.117752 -1.769062 Rho 0.3187870E+03 3,-3 4 3 -3 -0.953462 -1.039336 0.298483 Rho 0.3194831E+03 3,-3 5 3 -3 -1.108480 1.117752 -1.769062 Rho 0.3187870E+03 3,-3 6 3 -3 1.990907 -0.747009 -1.987234 Rho 0.4573210E+00 3,-3 7 3 -3 -1.990907 0.747009 -1.987234 Rho 0.4573228E+00 3,-3 8 3 -1 -1.791866 0.826773 -1.936270 Rho 0.3305052E+00 |GRAD(Rho)| 0.3354785E-12 GRAD(Rho)x 0.2951251E-12 GRAD(Rho)y 0.9671524E-13 GRAD(Rho)z -0.1268588E-12 Laplacian -0.1728332E+01 (-1/4)Del**2(Rho)) 0.4320830E+00 Diamond 0.6287883E+01 Metallicity -0.6299167E+01 Ellipticity 0.1852981E-02 Gb(Abramov) 0.1655718E+00 Vb(Abramov) -0.7632267E+00 Hb(Abramov) -0.5976549E+00 Ex_ueg -0.1687677E+00 Ec_ueg -0.2092063E-01 Delta_ex 0.1742758E+00 Delta_ec 0.6035730E-01 Delta_et -0.1451651E+01 Pxc 0.8067049E+01 Qxc 0.2887402E+01 3,-1 9 3 -1 0.509951 0.555881 -0.161724 Rho 0.2341827E+00 |GRAD(Rho)| 0.1964841E-15 GRAD(Rho)x -0.1795439E-15 GRAD(Rho)y -0.4949383E-16 GRAD(Rho)z -0.6261268E-16 Laplacian 0.8269489E+00 (-1/4)Del**2(Rho)) -0.2067372E+00 Diamond 0.2878239E+01 Metallicity 0.7414115E+01 Ellipticity 0.1404606E-01 Gb(Abramov) 0.3932871E+00 Vb(Abramov) -0.5798369E+00 Hb(Abramov) -0.1865498E+00 Ex_ueg -0.1066084E+00 Ec_ueg -0.1403791E-01 Delta_ex -0.9948751E-01 Delta_ec 0.1878026E-01 Delta_et -0.2615260E+00 Pxc 0.7594324E+01 Qxc -0.5297452E+01 3,-1 10 3 -1 0.604827 -0.568378 -1.259620 Rho 0.1483173E+00 |GRAD(Rho)| 0.1401070E-15 GRAD(Rho)x -0.7640915E-16 GRAD(Rho)y 0.7298036E-16 GRAD(Rho)z 0.9200811E-16 Laplacian 0.5633179E+00 (-1/4)Del**2(Rho)) -0.1408295E+00 Diamond 0.1138610E+01 Metallicity 0.5083693E+01 Ellipticity 0.1084779E+00 Gb(Abramov) 0.2132086E+00 Vb(Abramov) -0.2855878E+00 Hb(Abramov) -0.7237915E-01 Ex_ueg -0.5798391E-01 Ec_ueg -0.8335885E-02 Delta_ex -0.6045312E-01 Delta_ec 0.1455677E-01 Delta_et -0.1939818E+00 Pxc 0.6955940E+01 Qxc -0.4152921E+01 3,-1 11 3 -1 -0.604827 0.568378 -1.259620 Rho 0.1483173E+00 |GRAD(Rho)| 0.2313998E-15 GRAD(Rho)x 0.1328825E-15 GRAD(Rho)y -0.1766572E-15 GRAD(Rho)z 0.6841316E-16 Laplacian 0.5633179E+00 (-1/4)Del**2(Rho)) -0.1408295E+00 Diamond 0.1138610E+01 Metallicity 0.5083693E+01 Ellipticity 0.1084779E+00 Gb(Abramov) 0.2132086E+00 Vb(Abramov) -0.2855878E+00 Hb(Abramov) -0.7237915E-01 Ex_ueg -0.5798391E-01 Ec_ueg -0.8335885E-02 Delta_ex -0.6045312E-01 Delta_ec 0.1455677E-01 Delta_et -0.1939818E+00 Pxc 0.6955940E+01 Qxc -0.4152921E+01 3,-1 12 3 -1 -0.509951 -0.555881 -0.161724 Rho 0.2341827E+00 |GRAD(Rho)| 0.3399965E-15 GRAD(Rho)x -0.1171480E-15 GRAD(Rho)y -0.2702374E-15 GRAD(Rho)z 0.1698403E-15 Laplacian 0.8269489E+00 (-1/4)Del**2(Rho)) -0.2067372E+00 Diamond 0.2878239E+01 Metallicity 0.7414115E+01 Ellipticity 0.1404606E-01 Gb(Abramov) 0.3932871E+00 Vb(Abramov) -0.5798369E+00 Hb(Abramov) -0.1865498E+00 Ex_ueg -0.1066084E+00 Ec_ueg -0.1403791E-01 Delta_ex -0.9948751E-01 Delta_ec 0.1878026E-01 Delta_et -0.2615260E+00 Pxc 0.7594324E+01 Qxc -0.5297452E+01 3,-1 13 3 -1 1.791866 -0.826773 -1.936270 Rho 0.3305052E+00 |GRAD(Rho)| 0.3135153E-12 GRAD(Rho)x -0.2524186E-12 GRAD(Rho)y -0.1092645E-12 GRAD(Rho)z -0.1504591E-12 Laplacian -0.1728332E+01 (-1/4)Del**2(Rho)) 0.4320830E+00 Diamond 0.6287883E+01 Metallicity -0.6299167E+01 Ellipticity 0.1852981E-02 Gb(Abramov) 0.1655718E+00 Vb(Abramov) -0.7632267E+00 Hb(Abramov) -0.5976549E+00 Ex_ueg -0.1687677E+00 Ec_ueg -0.2092063E-01 Delta_ex 0.1742758E+00 Delta_ec 0.6035730E-01 Delta_et -0.1451651E+01 Pxc 0.8067049E+01 Qxc 0.2887402E+01 3,-1 1 2 3 4 5 6 9 10 12 11 13 8 1 1 1 1 3 5 2 3 4 5 6 7 1.726218 1.904709 1.726218 1.904709 0.981696 0.981696 1.726287 1.905883 1.726285 1.905880 0.981905 0.981904 21 23 21 23 18 17 1 2 3 4 5 6 7 Mo O O O O H H 2.2608 -0.7128 -0.7525 -0.7128 -0.7525 0.3349 0.3349 1.9940 1.9835 1.8893 1.9835 1.8893 0.5702 0.5702 6.1115 4.6947 4.8323 4.6947 4.8323 0.0949 0.0949 3.6336 0.0345 0.0309 0.0345 0.0309 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 Mo O O O O H H 3.100823 -0.984208 -0.692811 -0.984208 -0.692811 0.126607 0.126607 2.222472 -0.723977 -0.803538 -0.723977 -0.803538 0.416279 0.416279 -0.894407 0.151084 -0.179566 0.151084 -0.179566 0.475685 0.475685 0.00000000 0.00000000 -3.80525612 3.80525612 7.59327173 -3.35632891 -0.00000000 -9.60768585 0.00000000 2.01441412 -30.2036 43.0380 -25.2817 -33.8499 -0.6625 -46.9597 Mar05-2024 00:21:15 Nodes: 1 Procs: 1 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 0 Mar05-2024 00:21:16 Nodes: 1 Procs: 1 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Mar05-2024 00:21:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 00:21:19 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -1.72573354 -1.72573622 GEOMETRY CONVERGED