ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:11:55 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 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 Mar08-2024 18:11:55 Nodes: 1 Procs: 1 Mar08-2024 18:11:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:11:57 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Mar08-2024 18:11:55 Nodes: 1 Procs: 1 Mar08-2024 18:11:56 Nodes: 1 Procs: 1 0 Mar08-2024 18:11:57 Nodes: 1 Procs: 1 Mar08-2024 18:11:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:11:58 Molybdenum (TZP, 3d frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar08-2024 18:11:55 Nodes: 1 Procs: 1 Mar08-2024 18:11:56 Nodes: 1 Procs: 1 0 Mar08-2024 18:11:57 Nodes: 1 Procs: 1 Mar08-2024 18:11:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 18:11:58 Nodes: 1 Procs: 1 Mar08-2024 18:11:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:12:00 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 535.7139999999999 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857.475618 900.521947 911.220318 936.343722 942.834060 313.681163 463.764068 0.000000 0.000000 966.484918 144.259486 160.539547 72.015187 77.269389 131.478921 110.062526 42.120248 471.526804 810.402818 83.886295 438.552460 86.922451 78.720832 61.051313 94.891602 39.330149 396.752856 435.499571 16557.048440 4796.051563 2240.514175 2192.557268 2500.213036 2365.021555 1978.813963 27.514303 82.446304 250.350529 -3.169837 -2.540361 0.000000 0.000000 4.871531 1.299867 4.037082 2.736680 2.958751 5.255774 4.681479 2.261634 29.158670 54.099754 5.853890 30.677440 6.662368 6.040163 4.702554 7.333617 3.129252 37.080721 43.548683 3024.646781 954.870065 475.880097 467.150129 535.072887 508.317373 446.660285 6.284344 19.350160 59.164588 -40.315 -21.853 -18.197 16.080 -7.120 -10.777 -0.005 -0.016 0.022 0.057 -0.015 -0.002 -0.016 -0.049 -0.009 3.398 2.780 0.556 0.00018138 -0.00010963 -0.00009907 18.534784 57.151985 22.540531 1.000000 298.150000 2699.7068 15823.8651 17164.8456 1 NOSYM 298.15 44.743 34.949 44.837 124.530 0.889 0.889 25.340 27.117 2.981 2.981 39.111 45.072 535.7139999999999 AuxInfo=1/0/N:1;2;4;5;6;7;8;9;10;11;12;13;3/rA:13nMoMoWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.8845,2.0403,12.3608;3.6229,5.3013,10.8124;4.3871,8.2873,12.8471;2.8919,5.7182,9.294;5.2832,4.9141,10.5046;4.5579,1.5011,12.3924;2.2817,2.1261,14.0125;3.5091,6.7831,11.9768;4.76,9.5448,11.6647;5.8939,7.7844,13.6178;3.3183,8.9649,14.0798;2.7252,3.8252,11.5253;1.9207,.8763,11.4581;/R:/0/N:1,2,6,7,13,4,5,9,10,11,12,8,3/E:(3,4,5)(6,7)(8,9,10)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 -7.533 -7.403 -7.360 -7.241 -6.785 -6.770 -6.667 -6.656 -6.422 -6.296 -3.323 -3.128 -2.505 -2.131 -1.964 -1.628 -1.247 -1.118 -0.804 -0.620 A A A A A A A A A A A A A A A A A A A A 0.00000000020853 0.00008127510502 0.00007505441053 1 2 3 4 5 6 7 8 9 10 11 12 13 42 42 74 8 8 8 8 8 8 8 8 8 8 2.884512 2.040273 12.360838 3.622850 5.301347 10.812380 4.387124 8.287275 12.847124 2.891888 5.718155 9.293962 5.283218 4.914075 10.504570 4.557929 1.501130 12.392447 2.281703 2.126092 14.012488 3.509119 6.783143 11.976766 4.759987 9.544819 11.664678 5.893916 7.784446 13.617764 3.318281 8.964915 14.079779 2.725167 3.825152 11.525305 1.920706 0.876277 11.458092 1 3 -3 2.884512 2.040273 12.360838 Rho 0.1240648E+06 3,-3 2 3 -3 3.622850 5.301347 10.812380 Rho 0.1240650E+06 3,-3 3 3 -3 4.387124 8.287275 12.847124 Rho 0.4361417E+07 3,-3 4 3 -3 2.891888 5.718155 9.293962 Rho 0.3194394E+03 3,-3 5 3 -3 5.283218 4.914075 10.504570 Rho 0.3194555E+03 3,-3 6 3 -3 4.557929 1.501130 12.392447 Rho 0.3193390E+03 3,-3 7 3 -3 2.281703 2.126092 14.012488 Rho 0.3193337E+03 3,-3 8 3 -3 3.509119 6.783143 11.976766 Rho 0.3188264E+03 3,-3 9 3 -3 4.759987 9.544819 11.664678 Rho 0.3192222E+03 3,-3 10 3 -3 5.893916 7.784446 13.617764 Rho 0.3192219E+03 3,-3 11 3 -3 3.318281 8.964915 14.079779 Rho 0.3192211E+03 3,-3 12 3 -3 2.725167 3.825152 11.525305 Rho 0.3189041E+03 3,-3 13 3 -3 1.920706 0.876277 11.458092 Rho 0.3193302E+03 3,-3 14 3 -1 2.369893 1.416309 11.879806 Rho 0.2148776E+00 |GRAD(Rho)| 0.4431662E-15 GRAD(Rho)x 0.1041918E-15 GRAD(Rho)y 0.3966554E-15 GRAD(Rho)z -0.1679429E-15 Laplacian 0.7696824E+00 (-1/4)Del**2(Rho)) -0.1924206E+00 Diamond 0.2393997E+01 Metallicity 0.6901658E+01 Ellipticity 0.1036268E-01 Gb(Abramov) 0.3496172E+00 Vb(Abramov) -0.5068139E+00 Hb(Abramov) -0.1571967E+00 Ex_ueg -0.9505461E-01 Ec_ueg -0.1271979E-01 Delta_ex -0.9043007E-01 Delta_ec 0.1767549E-01 Delta_et -0.2439896E+00 Pxc 0.7472972E+01 Qxc -0.5116129E+01 3,-1 15 3 -1 2.562671 2.083761 13.244015 Rho 0.2148333E+00 |GRAD(Rho)| 0.1956207E-14 GRAD(Rho)x 0.8396333E-15 GRAD(Rho)y -0.1543701E-15 GRAD(Rho)z -0.1760094E-14 Laplacian 0.7701180E+00 (-1/4)Del**2(Rho)) -0.1925295E+00 Diamond 0.2394431E+01 Metallicity 0.6895385E+01 Ellipticity 0.1112210E-01 Gb(Abramov) 0.3496138E+00 Vb(Abramov) -0.5066982E+00 Hb(Abramov) -0.1570843E+00 Ex_ueg -0.9502849E-01 Ec_ueg -0.1271679E-01 Delta_ex -0.9047444E-01 Delta_ec 0.1768291E-01 Delta_et -0.2440752E+00 Pxc 0.7472681E+01 Qxc -0.5116489E+01 3,-1 16 3 -1 2.814513 2.977655 11.921258 Rho 0.1170259E+00 |GRAD(Rho)| 0.1106859E-15 GRAD(Rho)x 0.4729832E-16 GRAD(Rho)y 0.3946496E-16 GRAD(Rho)z -0.9196067E-16 Laplacian 0.5062802E+00 (-1/4)Del**2(Rho)) -0.1265701E+00 Diamond 0.7582633E+00 Metallicity 0.3810883E+01 Ellipticity 0.8418121E-02 Gb(Abramov) 0.1647706E+00 Vb(Abramov) -0.2029712E+00 Hb(Abramov) -0.3820059E-01 Ex_ueg -0.4227605E-01 Ec_ueg -0.6367494E-02 Delta_ex -0.5116024E-01 Delta_ec 0.1355764E-01 Delta_et -0.1733693E+00 Pxc 0.6639355E+01 Qxc -0.3773537E+01 3,-1 17 3 -1 3.778544 1.750050 12.378687 Rho 0.2157863E+00 |GRAD(Rho)| 0.4330296E-13 GRAD(Rho)x -0.8995896E-14 GRAD(Rho)y -0.1971836E-13 GRAD(Rho)z -0.3748875E-13 Laplacian 0.7760769E+00 (-1/4)Del**2(Rho)) -0.1940192E+00 Diamond 0.2428155E+01 Metallicity 0.6893105E+01 Ellipticity 0.1046137E-01 Gb(Abramov) 0.3522453E+00 Vb(Abramov) -0.5104714E+00 Hb(Abramov) -0.1582261E+00 Ex_ueg -0.9559098E-01 Ec_ueg -0.1278137E-01 Delta_ex -0.9129274E-01 Delta_ec 0.1782294E-01 Delta_et -0.2461751E+00 Pxc 0.7478929E+01 Qxc -0.5122205E+01 3,-1 18 3 -1 4.512065 5.094084 10.645544 Rho 0.2306408E+00 |GRAD(Rho)| 0.3952190E-13 GRAD(Rho)x -0.3771029E-13 GRAD(Rho)y 0.8628989E-14 GRAD(Rho)z 0.8090452E-14 Laplacian 0.8187472E+00 (-1/4)Del**2(Rho)) -0.2046868E+00 Diamond 0.2797127E+01 Metallicity 0.7300570E+01 Ellipticity 0.5705655E-02 Gb(Abramov) 0.3855129E+00 Vb(Abramov) -0.5663390E+00 Hb(Abramov) -0.1808261E+00 Ex_ueg -0.1044640E+00 Ec_ueg -0.1379454E-01 Delta_ex -0.9810778E-01 Delta_ec 0.1866818E-01 Delta_et -0.2597305E+00 Pxc 0.7572851E+01 Qxc -0.5255348E+01 3,-1 19 3 -1 3.811326 8.655658 13.514161 Rho 0.2259608E+00 |GRAD(Rho)| 0.2263645E-13 GRAD(Rho)x 0.1322396E-13 GRAD(Rho)y -0.9111066E-14 GRAD(Rho)z -0.1595382E-13 Laplacian 0.8223885E+00 (-1/4)Del**2(Rho)) -0.2055971E+00 Diamond 0.2702657E+01 Metallicity 0.7024112E+01 Ellipticity 0.1269791E-01 Gb(Abramov) 0.3777543E+00 Vb(Abramov) -0.5499114E+00 Hb(Abramov) -0.1721572E+00 Ex_ueg -0.1016473E+00 Ec_ueg -0.1347403E-01 Delta_ex -0.9780069E-01 Delta_ec 0.1846554E-01 Delta_et -0.2550323E+00 Pxc 0.7543945E+01 Qxc -0.5296389E+01 3,-1 20 3 -1 3.160580 4.512914 11.190104 Rho 0.1564609E+00 |GRAD(Rho)| 0.2505948E-15 GRAD(Rho)x 0.1388185E-15 GRAD(Rho)y -0.1228401E-15 GRAD(Rho)z -0.1686341E-15 Laplacian 0.6419785E+00 (-1/4)Del**2(Rho)) -0.1604946E+00 Diamond 0.1348360E+01 Metallicity 0.4876436E+01 Ellipticity 0.2030601E-01 Gb(Abramov) 0.2374367E+00 Vb(Abramov) -0.3143788E+00 Hb(Abramov) -0.7694208E-01 Ex_ueg -0.6226723E-01 Ec_ueg -0.8858381E-02 Delta_ex -0.6947263E-01 Delta_ec 0.1577806E-01 Delta_et -0.2104077E+00 Pxc 0.7029189E+01 Qxc -0.4403116E+01 3,-1 21 3 -1 3.232992 5.524209 9.998124 Rho 0.2289223E+00 |GRAD(Rho)| 0.8102807E-15 GRAD(Rho)x 0.4657733E-15 GRAD(Rho)y -0.2859312E-15 GRAD(Rho)z 0.5982085E-15 Laplacian 0.8039434E+00 (-1/4)Del**2(Rho)) -0.2009858E+00 Diamond 0.2713959E+01 Metallicity 0.7342904E+01 Ellipticity 0.7577272E-02 Gb(Abramov) 0.3799605E+00 Vb(Abramov) -0.5589352E+00 Hb(Abramov) -0.1789747E+00 Ex_ueg -0.1034275E+00 Ec_ueg -0.1367671E-01 Delta_ex -0.9610214E-01 Delta_ec 0.1828921E-01 Delta_et -0.2540259E+00 Pxc 0.7562308E+01 Qxc -0.5254582E+01 3,-1 22 3 -1 3.931303 7.486115 12.380519 Rho 0.1340464E+00 |GRAD(Rho)| 0.2041708E-13 GRAD(Rho)x 0.8403868E-14 GRAD(Rho)y 0.1589020E-13 GRAD(Rho)z 0.9681614E-14 Laplacian 0.5828554E+00 (-1/4)Del**2(Rho)) -0.1457138E+00 Diamond 0.1036461E+01 Metallicity 0.4150918E+01 Ellipticity 0.1104355E-01 Gb(Abramov) 0.1979503E+00 Vb(Abramov) -0.2501867E+00 Hb(Abramov) -0.5223643E-01 Ex_ueg -0.5066700E-01 Ec_ueg -0.7430214E-02 Delta_ex -0.6095196E-01 Delta_ec 0.1529459E-01 Delta_et -0.2004132E+00 Pxc 0.6819050E+01 Qxc -0.3985197E+01 3,-1 23 3 -1 3.576948 6.088066 11.423980 Rho 0.1480959E+00 |GRAD(Rho)| 0.1338639E-14 GRAD(Rho)x 0.8310909E-15 GRAD(Rho)y 0.9700357E-15 GRAD(Rho)z -0.4003417E-15 Laplacian 0.6204972E+00 (-1/4)Del**2(Rho)) -0.1551243E+00 Diamond 0.1223770E+01 Metallicity 0.4603751E+01 Ellipticity 0.1118748E-01 Gb(Abramov) 0.2224418E+00 Vb(Abramov) -0.2897593E+00 Hb(Abramov) -0.6731751E-01 Ex_ueg -0.5786854E-01 Ec_ueg -0.8321737E-02 Delta_ex -0.6627967E-01 Delta_ec 0.1553071E-01 Delta_et -0.2057797E+00 Pxc 0.6953901E+01 Qxc -0.4267653E+01 3,-1 24 3 -1 5.202136 8.018085 13.264719 Rho 0.2265487E+00 |GRAD(Rho)| 0.6834247E-14 GRAD(Rho)x -0.2101401E-14 GRAD(Rho)y -0.1189641E-15 GRAD(Rho)z -0.6502069E-14 Laplacian 0.8270278E+00 (-1/4)Del**2(Rho)) -0.2067569E+00 Diamond 0.2728907E+01 Metallicity 0.7015022E+01 Ellipticity 0.1218573E-01 Gb(Abramov) 0.3795721E+00 Vb(Abramov) -0.5523872E+00 Hb(Abramov) -0.1728151E+00 Ex_ueg -0.1020001E+00 Ec_ueg -0.1351422E-01 Delta_ex -0.9843308E-01 Delta_ec 0.1858139E-01 Delta_et -0.2567700E+00 Pxc 0.7547610E+01 Qxc -0.5297402E+01 3,-1 25 3 -1 4.589757 8.968787 12.210005 Rho 0.2263005E+00 |GRAD(Rho)| 0.2076535E-14 GRAD(Rho)x -0.6918565E-15 GRAD(Rho)y -0.1073902E-14 GRAD(Rho)z 0.1637091E-14 Laplacian 0.8256966E+00 (-1/4)Del**2(Rho)) -0.2064241E+00 Diamond 0.2720511E+01 Metallicity 0.7013504E+01 Ellipticity 0.1259504E-01 Gb(Abramov) 0.3789089E+00 Vb(Abramov) -0.5513936E+00 Hb(Abramov) -0.1724847E+00 Ex_ueg -0.1018511E+00 Ec_ueg -0.1349725E-01 Delta_ex -0.9824432E-01 Delta_ec 0.1855311E-01 Delta_et -0.2563480E+00 Pxc 0.7546064E+01 Qxc -0.5295302E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 17 15 16 14 21 18 23 20 22 25 24 19 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 13 4 5 8 12 8 9 10 11 1.758409 1.760311 1.977194 1.760329 1.735980 1.732499 1.887974 1.869023 1.947005 1.765962 1.765544 1.766652 1.758500 1.760408 1.977511 1.760419 1.736029 1.732546 1.888297 1.869341 1.947208 1.766039 1.765615 1.766737 21 21 23 21 21 21 23 23 23 23 23 23 1 2 3 4 5 6 7 8 9 10 11 12 13 Mo Mo W O O O O O O O O O O 2.0658 2.2588 2.2357 -0.7398 -0.7350 -0.8111 -0.8115 -1.0164 -0.8784 -0.8788 -0.8770 -0.9980 -0.8143 1.9874 1.9511 2.1061 1.9799 1.9811 1.9687 1.9677 1.9356 1.9564 1.9566 1.9567 1.9417 1.9674 6.1984 6.1474 6.1864 4.7270 4.7204 4.8130 4.8147 5.0538 4.8898 4.8900 4.8882 5.0309 4.8178 3.7484 3.6426 3.4462 0.0329 0.0335 0.0293 0.0291 0.0271 0.0322 0.0322 0.0321 0.0254 0.0291 0.0000 0.0000 14.0256 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 Mo Mo W O O O O O O O O O O 3.044241 3.099437 2.351907 -1.014250 -1.012447 -1.094969 -1.095930 -1.139068 -0.925255 -0.925064 -0.924081 -1.265448 -1.099073 2.281474 2.321680 1.913629 -0.772805 -0.778400 -0.882578 -0.879307 -0.876837 -0.818482 -0.819378 -0.808026 -0.999831 -0.881138 2.142780 2.493577 2.253895 -0.824674 -0.821596 -0.850543 -0.849359 -0.986239 -0.904900 -0.905851 -0.897318 -1.012668 -0.837105 -37.89556177 -50.89281683 -119.75742905 135.52857344 584.09232272 -253.22728200 -527.07850381 335.20655797 -715.81149188 -919.29888069 -76.0603 108.8585 -51.7632 -89.7264 -6.6940 -115.3854 Mar08-2024 18:11:55 Nodes: 1 Procs: 1 Mar08-2024 18:11:56 Nodes: 1 Procs: 1 0 Mar08-2024 18:11:57 Nodes: 1 Procs: 1 Mar08-2024 18:11:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 18:11:58 Nodes: 1 Procs: 1 Mar08-2024 18:11:59 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 18:12:00 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.21592325 -4.23696107 -4.24010668 -4.24082292 -4.24087873 -4.24086327 -4.24082520 -4.24075851 -4.24067234 -4.24042777 -4.24052348 -4.24048829 -4.24045014 -4.24046118 -4.24045391 -4.24043095 -4.24041750 -4.24034597 -4.24022799 -4.24029715 -4.24033416 GEOMETRY CONVERGED