ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 08:04:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.04 0.40 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 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 08:04:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.81 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 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 0 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 08:04:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 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 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 0 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 08:04:59 Nodes: 1 Procs: 1 Mar08-2024 08:04:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 08:05:00 Hydrogen (TZP) 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) 1.34 0.02 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 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 0 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 08:04:59 Nodes: 1 Procs: 1 Mar08-2024 08:04:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 08:05:00 Nodes: 1 Procs: 1 Mar08-2024 08:05:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 08:05:03 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 623.6140000000001 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0.3187162E+03 3,-3 11 3 -3 3.684424 8.618330 14.392992 Rho 0.3193831E+03 3,-3 12 3 -3 2.754435 3.784521 11.714315 Rho 0.3188557E+03 3,-3 13 3 -3 1.612437 0.871227 11.191122 Rho 0.3188105E+03 3,-3 14 3 -3 0.671776 0.760749 11.453157 Rho 0.4545505E+00 3,-3 15 3 -3 6.720173 8.513731 13.758453 Rho 0.4518633E+00 3,-3 16 3 -1 2.317902 1.962519 13.189915 Rho 0.2379366E+00 |GRAD(Rho)| 0.3493627E-15 GRAD(Rho)x 0.2222886E-15 GRAD(Rho)y 0.1301720E-16 GRAD(Rho)z -0.2692074E-15 Laplacian 0.8371426E+00 (-1/4)Del**2(Rho)) -0.2092857E+00 Diamond 0.2979697E+01 Metallicity 0.7520542E+01 Ellipticity 0.1023469E-01 Gb(Abramov) 0.4018474E+00 Vb(Abramov) -0.5944091E+00 Hb(Abramov) -0.1925617E+00 Ex_ueg -0.1088930E+00 Ec_ueg -0.1429659E-01 Delta_ex -0.1011830E+00 Delta_ec 0.1901707E-01 Delta_et -0.2654211E+00 Pxc 0.7616711E+01 Qxc -0.5320642E+01 3,-1 17 3 -1 2.722420 2.922171 12.005273 Rho 0.1343299E+00 |GRAD(Rho)| 0.4335238E-15 GRAD(Rho)x 0.8350220E-16 GRAD(Rho)y 0.4254003E-15 GRAD(Rho)z -0.2209062E-17 Laplacian 0.5722922E+00 (-1/4)Del**2(Rho)) -0.1430730E+00 Diamond 0.1014343E+01 Metallicity 0.4242449E+01 Ellipticity 0.1501768E-01 Gb(Abramov) 0.1965454E+00 Vb(Abramov) -0.2500177E+00 Hb(Abramov) -0.5347234E-01 Ex_ueg -0.5080995E-01 Ec_ueg -0.7448082E-02 Delta_ex -0.5980958E-01 Delta_ec 0.1488780E-01 Delta_et -0.1949107E+00 Pxc 0.6821884E+01 Qxc -0.4017356E+01 3,-1 18 3 -1 3.553931 5.406358 10.208699 Rho 0.2484372E+00 |GRAD(Rho)| 0.1425650E-14 GRAD(Rho)x -0.6166400E-15 GRAD(Rho)y 0.7070353E-15 GRAD(Rho)z -0.1073469E-14 Laplacian 0.8847250E+00 (-1/4)Del**2(Rho)) -0.2211813E+00 Diamond 0.3278362E+01 Metallicity 0.7647143E+01 Ellipticity 0.1196302E-01 Gb(Abramov) 0.4293550E+00 Vb(Abramov) -0.6375287E+00 Hb(Abramov) -0.2081737E+00 Ex_ueg -0.1153472E+00 Ec_ueg -0.1502430E-01 Delta_ex -0.1079473E+00 Delta_ec 0.1949277E-01 Delta_et -0.2709713E+00 Pxc 0.7677378E+01 Qxc -0.5537812E+01 3,-1 19 3 -1 3.891394 5.984136 11.649418 Rho 0.1545886E+00 |GRAD(Rho)| 0.3734915E-15 GRAD(Rho)x 0.1062179E-15 GRAD(Rho)y -0.2120428E-15 GRAD(Rho)z -0.2885333E-15 Laplacian 0.6716313E+00 (-1/4)Del**2(Rho)) -0.1679078E+00 Diamond 0.1419816E+01 Metallicity 0.4568547E+01 Ellipticity 0.9436954E-02 Gb(Abramov) 0.2397877E+00 Vb(Abramov) -0.3116675E+00 Hb(Abramov) -0.7187985E-01 Ex_ueg -0.6127572E-01 Ec_ueg -0.8737896E-02 Delta_ex -0.7274642E-01 Delta_ec 0.1706005E-01 Delta_et -0.2283927E+00 Pxc 0.7012640E+01 Qxc -0.4264140E+01 3,-1 20 3 -1 4.144625 7.494757 12.476173 Rho 0.1497512E+00 |GRAD(Rho)| 0.1113703E-13 GRAD(Rho)x -0.3826495E-14 GRAD(Rho)y 0.7997211E-14 GRAD(Rho)z -0.6740620E-14 Laplacian 0.6523806E+00 (-1/4)Del**2(Rho)) -0.1630952E+00 Diamond 0.1332414E+01 Metallicity 0.4460626E+01 Ellipticity 0.1817707E-01 Gb(Abramov) 0.2299812E+00 Vb(Abramov) -0.2968672E+00 Hb(Abramov) -0.6688602E-01 Ex_ueg -0.5873252E-01 Ec_ueg -0.8427587E-02 Delta_ex -0.7016072E-01 Delta_ec 0.1679092E-01 Delta_et -0.2240018E+00 Pxc 0.6969080E+01 Qxc -0.4178491E+01 3,-1 21 3 -1 5.391139 8.553982 12.903211 Rho 0.1653184E+00 |GRAD(Rho)| 0.8024621E-15 GRAD(Rho)x -0.7918200E-15 GRAD(Rho)y -0.1787578E-16 GRAD(Rho)z 0.1290234E-15 Laplacian 0.6405021E+00 (-1/4)Del**2(Rho)) -0.1601255E+00 Diamond 0.1487335E+01 Metallicity 0.5357489E+01 Ellipticity 0.1029960E+00 Gb(Abramov) 0.2497288E+00 Vb(Abramov) -0.3393321E+00 Hb(Abramov) -0.8960328E-01 Ex_ueg -0.6701109E-01 Ec_ueg -0.9431218E-02 Delta_ex -0.7070862E-01 Delta_ec 0.1630384E-01 Delta_et -0.2209914E+00 Pxc 0.7105242E+01 Qxc -0.4336930E+01 3,-1 22 3 -1 0.882585 0.788058 11.397855 Rho 0.3292832E+00 |GRAD(Rho)| 0.2770492E-14 GRAD(Rho)x -0.1165177E-14 GRAD(Rho)y -0.7732696E-15 GRAD(Rho)z -0.2391661E-14 Laplacian -0.1737690E+01 (-1/4)Del**2(Rho)) 0.4344225E+00 Diamond 0.6288020E+01 Metallicity -0.6226684E+01 Ellipticity 0.2425335E-02 Gb(Abramov) 0.1612202E+00 Vb(Abramov) -0.7568630E+00 Hb(Abramov) -0.5956427E+00 Ex_ueg -0.1679363E+00 Ec_ueg -0.2083009E-01 Delta_ex 0.1749857E+00 Delta_ec 0.6064692E-01 Delta_et -0.1456543E+01 Pxc 0.8062197E+01 Qxc 0.2885319E+01 3,-1 23 3 -1 4.010629 8.524000 13.678731 Rho 0.2492256E+00 |GRAD(Rho)| 0.5803650E-15 GRAD(Rho)x 0.3356690E-15 GRAD(Rho)y -0.1652866E-15 GRAD(Rho)z -0.4436555E-15 Laplacian 0.8922031E+00 (-1/4)Del**2(Rho)) -0.2230508E+00 Diamond 0.3323682E+01 Metallicity 0.7623198E+01 Ellipticity 0.1364296E-01 Gb(Abramov) 0.4320939E+00 Vb(Abramov) -0.6411370E+00 Hb(Abramov) -0.2090431E+00 Ex_ueg -0.1158356E+00 Ec_ueg -0.1507918E-01 Delta_ex -0.1089753E+00 Delta_ec 0.1968377E-01 Delta_et -0.2738570E+00 Pxc 0.7681820E+01 Qxc -0.5536301E+01 3,-1 24 3 -1 4.053198 9.073467 12.268606 Rho 0.2477514E+00 |GRAD(Rho)| 0.1127138E-14 GRAD(Rho)x -0.6407635E-15 GRAD(Rho)y 0.2837357E-15 GRAD(Rho)z -0.8828116E-15 Laplacian 0.8822971E+00 (-1/4)Del**2(Rho)) -0.2205743E+00 Diamond 0.3252226E+01 Metallicity 0.7632938E+01 Ellipticity 0.1487392E-01 Gb(Abramov) 0.4276545E+00 Vb(Abramov) -0.6347347E+00 Hb(Abramov) -0.2070802E+00 Ex_ueg -0.1149229E+00 Ec_ueg -0.1497659E-01 Delta_ex -0.1075411E+00 Delta_ec 0.1939823E-01 Delta_et -0.2693750E+00 Pxc 0.7673502E+01 Qxc -0.5543864E+01 3,-1 25 3 -1 3.502030 1.595157 12.363047 Rho 0.2370011E+00 |GRAD(Rho)| 0.1760000E-13 GRAD(Rho)x 0.1074932E-13 GRAD(Rho)y -0.2163932E-14 GRAD(Rho)z -0.1376697E-13 Laplacian 0.8300198E+00 (-1/4)Del**2(Rho)) -0.2075049E+00 Diamond 0.2930973E+01 Metallicity 0.7535440E+01 Ellipticity 0.1184283E-01 Gb(Abramov) 0.3989435E+00 Vb(Abramov) -0.5903820E+00 Hb(Abramov) -0.1914385E+00 Ex_ueg -0.1083225E+00 Ec_ueg -0.1423205E-01 Delta_ex -0.1001686E+00 Delta_ec 0.1878607E-01 Delta_et -0.2617629E+00 Pxc 0.7611167E+01 Qxc -0.5332068E+01 3,-1 26 3 -1 2.083373 1.391288 11.749556 Rho 0.1524619E+00 |GRAD(Rho)| 0.3210833E-13 GRAD(Rho)x 0.2349798E-13 GRAD(Rho)y 0.1479189E-13 GRAD(Rho)z 0.1612420E-13 Laplacian 0.5766101E+00 (-1/4)Del**2(Rho)) -0.1441525E+00 Diamond 0.1205882E+01 Metallicity 0.5199956E+01 Ellipticity 0.1108175E+00 Gb(Abramov) 0.2210328E+00 Vb(Abramov) -0.2979131E+00 Hb(Abramov) -0.7688029E-01 Ex_ueg -0.6015431E-01 Ec_ueg -0.8601295E-02 Delta_ex -0.6231053E-01 Delta_ec 0.1481978E-01 Delta_et -0.1983115E+00 Pxc 0.6993633E+01 Qxc -0.4204550E+01 3,-1 27 3 -1 3.281623 4.419118 11.409648 Rho 0.1589933E+00 |GRAD(Rho)| 0.8398348E-12 GRAD(Rho)x 0.4575559E-12 GRAD(Rho)y 0.6426937E-12 GRAD(Rho)z -0.2879407E-12 Laplacian 0.6644482E+00 (-1/4)Del**2(Rho)) -0.1661121E+00 Diamond 0.1449288E+01 Metallicity 0.4839309E+01 Ellipticity 0.1370292E-01 Gb(Abramov) 0.2447193E+00 Vb(Abramov) -0.3233265E+00 Hb(Abramov) -0.7860725E-01 Ex_ueg -0.6361460E-01 Ec_ueg -0.9021678E-02 Delta_ex -0.7243651E-01 Delta_ec 0.1670079E-01 Delta_et -0.2242788E+00 Pxc 0.7051305E+01 Qxc -0.4337311E+01 3,-1 28 3 -1 4.735107 4.841544 10.944291 Rho 0.2491060E+00 |GRAD(Rho)| 0.3958899E-10 GRAD(Rho)x 0.3683978E-10 GRAD(Rho)y -0.1362984E-10 GRAD(Rho)z -0.4934210E-11 Laplacian 0.8896345E+00 (-1/4)Del**2(Rho)) -0.2224086E+00 Diamond 0.3311563E+01 Metallicity 0.7639092E+01 Ellipticity 0.1161720E-01 Gb(Abramov) 0.4314391E+00 Vb(Abramov) -0.6404695E+00 Hb(Abramov) -0.2090304E+00 Ex_ueg -0.1157614E+00 Ec_ueg -0.1507085E-01 Delta_ex -0.1086447E+00 Delta_ec 0.1962419E-01 Delta_et -0.2729980E+00 Pxc 0.7681147E+01 Qxc -0.5536263E+01 3,-1 29 3 -1 6.614985 8.552915 13.571718 Rho 0.3293271E+00 |GRAD(Rho)| 0.2235627E-14 GRAD(Rho)x -0.6173938E-16 GRAD(Rho)y -0.6410069E-15 GRAD(Rho)z 0.2140871E-14 Laplacian -0.1765291E+01 (-1/4)Del**2(Rho)) 0.4413228E+00 Diamond 0.6353797E+01 Metallicity -0.6130690E+01 Ellipticity 0.2827396E-02 Gb(Abramov) 0.1567203E+00 Vb(Abramov) -0.7547635E+00 Hb(Abramov) -0.5980431E+00 Ex_ueg -0.1679661E+00 Ec_ueg -0.2083334E-01 Delta_ex 0.1778971E+00 Delta_ec 0.6139133E-01 Delta_et -0.1475316E+01 Pxc 0.8062372E+01 Qxc 0.2897756E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 25 16 17 26 18 28 19 27 20 24 21 23 29 22 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.722049 1.720356 1.924314 1.893870 1.730936 1.729745 1.890114 1.885427 1.902406 1.731848 1.883814 1.729286 0.981400 0.982706 1.722127 1.720429 1.924616 1.895105 1.731000 1.729811 1.890237 1.885709 1.902508 1.731920 1.885079 1.729357 0.981631 0.982931 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo W W O O O O O O O O O O H H 2.2948 2.5019 2.4548 -0.7617 -0.7586 -0.6883 -0.6889 -1.0324 -0.7645 -0.7544 -0.7614 -0.9972 -0.7322 0.3383 0.3499 1.9742 2.0675 2.0870 1.9751 1.9754 1.9871 1.9873 1.9302 1.9728 1.8890 1.9737 1.9395 1.8916 0.5680 0.5586 6.1060 6.0972 6.1082 4.7486 4.7450 4.6659 4.6657 5.0737 4.7540 4.8321 4.7494 5.0293 4.8092 0.0937 0.0915 3.6250 3.3074 3.3244 0.0380 0.0383 0.0353 0.0359 0.0285 0.0376 0.0333 0.0383 0.0285 0.0314 0.0000 0.0000 0.0000 14.0260 14.0256 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 14 15 Mo W W O O O O O O O O O O H H 3.110719 2.456483 2.456798 -0.785709 -0.784681 -0.961834 -0.956234 -0.951376 -0.792331 -0.533182 -0.784438 -1.080337 -0.674842 0.135429 0.145536 2.276280 1.972388 1.950533 -0.659421 -0.667437 -0.698401 -0.704614 -0.688275 -0.658923 -0.699450 -0.665293 -0.824484 -0.785473 0.418921 0.433648 -4.950268 1.793068 1.128843 -0.646297 -0.566127 1.118747 1.155395 -0.487745 -0.461621 -0.496737 -0.443370 1.102468 0.823240 0.515278 0.415124 -1.42940551 -2.53455388 2.49454906 3.83274556 3.09531349 12.36270553 5.51220496 -51.77819914 -9.81514042 48.68288565 -89.1724 103.4934 -40.9948 -86.7910 -1.6519 -115.1167 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 0 Mar08-2024 08:04:57 Nodes: 1 Procs: 1 Mar08-2024 08:04:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 08:04:59 Nodes: 1 Procs: 1 Mar08-2024 08:04:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 08:05:00 Nodes: 1 Procs: 1 Mar08-2024 08:05:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 08:05:03 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -4.22920631 -4.22980864 -4.23008554 -4.23023769 -4.23032005 -4.23040225 -4.23044563 -4.23049210 -4.23045682 -4.23049996 -4.23053531 -4.23052657 -4.23050528 -4.23044142 -4.23041982 -4.23045600 -4.23039553 -4.23041710 -4.23037235 -4.23040682 -4.23049170 -4.23046146 GEOMETRY CONVERGED