ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:03:06 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 0.82 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 21:03:06 Nodes: 1 Procs: 1 Mar03-2024 21:03:07 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:03:08 Molybdenum (TZP, 3d frozen) 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 21:03:06 Nodes: 1 Procs: 1 Mar03-2024 21:03:07 Nodes: 1 Procs: 1 0 Mar03-2024 21:03:08 Nodes: 1 Procs: 1 Mar03-2024 21:03:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:03:09 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 159.9376 AuxInfo=1/0/N:1;2;3;4;5/rA:5nMoO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0411,1.0411,1.0411;1.0411,-1.0411,1.0411;-1.0411,-1.0411,-1.0411;1.0411,1.0411,-1.0411;/R:/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:2.1,3.1,4.1,5.1 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 Mar03-2024 21:03:07 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 21:03:08 1 1 Oxygen TZP 1s T(D) -2 Mo O O O O 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 31.59 5.73 39.28 0.287204 284.867 284.867 291.240 291.240 291.240 782.255 782.255 782.255 842.699 Mo O O O O 0.000 -0.000 -0.000 0.379 0.321 0.057 -0.379 -0.321 0.057 0.379 -0.321 -0.057 -0.379 0.321 -0.057 0.000 0.000 0.000 -0.152 0.252 -0.404 0.152 -0.252 -0.404 -0.152 -0.252 0.404 0.152 0.252 0.404 -0.067 0.159 -0.085 -0.005 -0.269 0.456 -0.250 -0.024 -0.197 0.210 -0.462 0.263 0.455 -0.217 -0.004 -0.136 0.015 0.135 -0.009 0.369 0.012 0.382 -0.022 -0.424 0.425 -0.024 -0.381 0.034 -0.415 -0.031 0.118 0.107 0.107 -0.491 -0.179 -0.181 -0.180 -0.490 -0.147 0.129 0.163 0.162 -0.181 -0.147 -0.490 0.016 0.144 0.140 0.355 -0.386 -0.385 -0.019 -0.012 -0.043 -0.404 -0.429 -0.428 -0.031 -0.055 0.000 0.109 0.111 -0.127 -0.189 0.146 0.192 0.152 -0.195 0.198 -0.146 -0.146 -0.100 -0.486 -0.487 0.490 0.168 -0.086 0.069 -0.280 0.264 0.234 -0.465 0.449 -0.446 -0.235 -0.186 -0.216 -0.050 -0.001 0.004 0.000 0.000 -0.000 0.289 -0.289 -0.289 -0.289 0.289 -0.289 0.289 0.289 0.289 -0.289 -0.289 0.289 284.867458 284.867458 291.240096 291.240096 291.240096 782.254967 782.254967 782.254967 842.698931 0.000000 0.000000 347.626007 347.592085 347.646880 3347.501230 3347.564851 3347.568530 0.000000 0.000000 0.000000 25.377071 25.374595 25.378595 656.367615 656.380089 656.380811 0.000000 1.000000 298.150000 495.3261 495.3261 495.3261 T(D 298.15 41.154 21.361 8.251 70.766 0.889 0.889 8.186 9.963 2.981 2.981 11.098 17.060 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 1 2 3 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 0.000 6.000 6.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -65.640 -20.893 -6.766 -0.330 3.868 12.832 14.778 40.360 59.003 81.576 118.005 904.841 -7.952 -0.732 4.452 21.095 27.527 33.339 58.962 129.583 -5.324 15.129 31.817 35.108 116.404 -40.018 -20.526 -8.163 -5.971 0.938 3.818 4.690 13.836 17.579 21.618 32.051 37.839 45.149 47.661 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 E E E E E E E E T1 T1 T1 T1 T1 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 A1 T2 A1 T2 T2 E A1 T2 T1 E A1 T2 T2 A1 E T2 A1 T2 A1 T1 T2 E T2 E T1 T2 E T1 T2 A1 T2 T2 E A1 T2 A1 T1 A1 T2 T2 T2 E T2 A1 1 1 2 2 3 1 3 4 1 2 4 5 6 5 3 7 6 8 7 2 9 4 10 5 3 11 6 4 12 8 13 14 7 9 15 10 5 11 16 17 18 8 19 12 2.00 6.00 2.00 6.00 6.00 4.00 2.00 6.00 6.00 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 -65.6400 -40.0176 -20.8933 -20.5255 -8.1633 -7.9522 -6.7665 -5.9709 -5.3237 -0.7316 -0.3296 0.9384 3.8180 3.8675 4.4520 4.6903 12.8316 13.8359 14.7779 15.1286 17.5792 21.0946 21.6181 27.5275 31.8170 32.0509 33.3389 35.1079 37.8387 40.3601 45.1490 47.6613 58.9622 59.0030 63.2867 81.5761 116.4041 118.0053 119.4094 126.1120 128.8643 129.5833 896.6747 904.8406 0.00000000008416 0.00002417871999 0.00001983594907 1 2 3 4 5 42 8 8 8 8 0.000000 0.000000 0.000000 -1.041144 1.041144 1.041144 1.041144 -1.041144 1.041144 -1.041144 -1.041144 -1.041144 1.041144 1.041144 -1.041144 1 3 -3 0.000000 0.000000 0.000000 Rho 0.1240656E+06 3,-3 2 3 -3 -1.041144 1.041144 1.041144 Rho 0.3191590E+03 3,-3 3 3 -3 1.041144 -1.041144 1.041144 Rho 0.3191590E+03 3,-3 4 3 -3 -1.041144 -1.041144 -1.041144 Rho 0.3191591E+03 3,-3 5 3 -3 1.041144 1.041144 -1.041144 Rho 0.3191590E+03 3,-3 6 3 -1 0.554253 -0.554253 0.554253 Rho 0.1923726E+00 |GRAD(Rho)| 0.1467362E-13 GRAD(Rho)x 0.1421508E-13 GRAD(Rho)y -0.2605148E-14 GRAD(Rho)z 0.2541587E-14 Laplacian 0.7026176E+00 (-1/4)Del**2(Rho)) -0.1756544E+00 Diamond 0.1899452E+01 Metallicity 0.6287331E+01 Ellipticity 0.2082778E-12 Gb(Abramov) 0.3011692E+00 Vb(Abramov) -0.4266839E+00 Hb(Abramov) -0.1255148E+00 Ex_ueg -0.8201805E-01 Ec_ueg -0.1120922E-01 Delta_ex -0.8014834E-01 Delta_ec 0.1645809E-01 Delta_et -0.2246648E+00 Pxc 0.7317017E+01 Qxc -0.4869843E+01 3,-1 7 3 -1 0.554253 0.554253 -0.554253 Rho 0.1923726E+00 |GRAD(Rho)| 0.9918530E-16 GRAD(Rho)x -0.7535205E-16 GRAD(Rho)y 0.8239937E-17 GRAD(Rho)z -0.6396793E-16 Laplacian 0.7026176E+00 (-1/4)Del**2(Rho)) -0.1756544E+00 Diamond 0.1899452E+01 Metallicity 0.6287331E+01 Ellipticity 0.2113865E-12 Gb(Abramov) 0.3011692E+00 Vb(Abramov) -0.4266839E+00 Hb(Abramov) -0.1255148E+00 Ex_ueg -0.8201805E-01 Ec_ueg -0.1120922E-01 Delta_ex -0.8014834E-01 Delta_ec 0.1645809E-01 Delta_et -0.2246648E+00 Pxc 0.7317017E+01 Qxc -0.4869843E+01 3,-1 8 3 -1 -0.554253 0.554253 0.554253 Rho 0.1923726E+00 |GRAD(Rho)| 0.3142413E-15 GRAD(Rho)x 0.1741500E-15 GRAD(Rho)y -0.1813599E-15 GRAD(Rho)z -0.1884885E-15 Laplacian 0.7026176E+00 (-1/4)Del**2(Rho)) -0.1756544E+00 Diamond 0.1899452E+01 Metallicity 0.6287331E+01 Ellipticity 0.4440892E-15 Gb(Abramov) 0.3011692E+00 Vb(Abramov) -0.4266839E+00 Hb(Abramov) -0.1255148E+00 Ex_ueg -0.8201805E-01 Ec_ueg -0.1120922E-01 Delta_ex -0.8014834E-01 Delta_ec 0.1645809E-01 Delta_et -0.2246648E+00 Pxc 0.7317017E+01 Qxc -0.4869843E+01 3,-1 9 3 -1 -0.554253 -0.554253 -0.554253 Rho 0.1923726E+00 |GRAD(Rho)| 0.7243535E-15 GRAD(Rho)x 0.4131894E-15 GRAD(Rho)y 0.4134334E-15 GRAD(Rho)z 0.4278262E-15 Laplacian 0.7026176E+00 (-1/4)Del**2(Rho)) -0.1756544E+00 Diamond 0.1899452E+01 Metallicity 0.6287331E+01 Ellipticity 0.6661338E-15 Gb(Abramov) 0.3011692E+00 Vb(Abramov) -0.4266839E+00 Hb(Abramov) -0.1255148E+00 Ex_ueg -0.8201805E-01 Ec_ueg -0.1120922E-01 Delta_ex -0.8014834E-01 Delta_ec 0.1645809E-01 Delta_et -0.2246648E+00 Pxc 0.7317017E+01 Qxc -0.4869843E+01 3,-1 1 2 3 4 8 6 9 7 1 1 1 1 2 3 4 5 1.803314 1.803314 1.803314 1.803314 1.803314 1.803314 1.803314 1.803314 21 21 21 21 1 2 3 4 5 Mo O O O O 1.7880 -0.9470 -0.9470 -0.9470 -0.9470 2.0387 1.9496 1.9496 1.9496 1.9496 6.3221 4.9741 4.9741 4.9741 4.9741 3.8513 0.0233 0.0233 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 Mo O O O O 2.994227 -1.248557 -1.248557 -1.248557 -1.248557 2.251507 -1.062877 -1.062877 -1.062877 -1.062877 2.487910 -1.121978 -1.121978 -1.121978 -1.121978 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -22.9765 44.4673 -18.6661 -40.9369 -9.3909 -47.5030 Mar03-2024 21:03:06 Nodes: 1 Procs: 1 Mar03-2024 21:03:07 Nodes: 1 Procs: 1 0 Mar03-2024 21:03:08 Nodes: 1 Procs: 1 Mar03-2024 21:03:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 21:03:09 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -1.74570422 GEOMETRY CONVERGED