ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 2.21 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 Jun19-2024 12:14:02 Nodes: 1 Procs: 1 Jun19-2024 12:14:04 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.06 2.20 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 12:14:02 Nodes: 1 Procs: 1 Jun19-2024 12:14:04 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.44 0.08 3.36 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 12:14:02 Nodes: 1 Procs: 1 Jun19-2024 12:14:04 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:12 Nodes: 1 Procs: 1 Jun19-2024 12:14:15 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.43 0.08 3.39 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 Jun19-2024 12:14:02 Nodes: 1 Procs: 1 Jun19-2024 12:14:04 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:12 Nodes: 1 Procs: 1 Jun19-2024 12:14:15 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:14:19 Nodes: 1 Procs: 1 Jun19-2024 12:14:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:25 Hydrogen (TZP) c1-44 c1-44 c1-44 c1-44 c1-44 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.90 0.05 1.68 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 Jun19-2024 12:14:02 Nodes: 1 Procs: 1 Jun19-2024 12:14:04 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:12 Nodes: 1 Procs: 1 Jun19-2024 12:14:15 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:14:19 Nodes: 1 Procs: 1 Jun19-2024 12:14:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:14:25 Nodes: 1 Procs: 1 Jun19-2024 12:14:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:31 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1292.3259999999989 AuxInfo=1/1/N:15,23,6,18,25;24;1;3;5;7;9;11;13;14;16;17;19;20;21;22;10;4;2;8;12/E:(3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:27nO1WOTaO1OO1WO1TaO1WOO1As4OOO3O1O1OO1OOOHH/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;s24;s23;/rC:-2.1771,1.9918,2.0965;.6564,-2.765,-.4913;2.7615,1.6688,-.308;.8399,2.3311,-.734;1.248,-3.0799,1.4874;-1.4101,-.3826,1.2327;1.2923,4.1226,.2396;-2.2671,-1.2489,-.4792;-4.1383,3.5479,-.0355;-2.5423,2.1763,.0253;3.2773,-.75,1.3056;2.7378,-.377,-.679;-1.3324,-3.0235,.0529;.7918,-4.8288,-.7863;.1018,-.0539,1.0497;-1.062,3.1051,-1.1621;-3.3035,.4968,-1.0065;.6581,-.6421,-.2993;-3.9258,-1.8336,.6486;-3.0801,-2.1656,-2.1728;2.6598,-2.4447,-1.0217;1.5089,3.1413,-2.5395;.8447,-.6104,2.2391;4.7703,-.2644,-1.1622;.2253,1.4985,1.095;5.2493,-.3062,-.2967;1.7757,-.5775,2.0072;/R:/0/N:15,23,1,9,7,22,19,20,24,11,5,14,25,6,16,17,3,13,21,18,10,4,8,12,2/E:(3,4)(5,6)(7,8)(11,12)/CRV:1.4,3.1,4.1,5.1,6.1,7.1,8.1,10.1,11.1,12.1,20.3,21.4 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.O ADF 2019.304 Jun19-2024 12:14:27 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun19-2024 12:14:22 1 1 Tungsten TZP 4d t21.Ta ADF 2019.304 Jun19-2024 12:14:15 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun19-2024 12:14:10 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 12:14:04 1 1 Hydrogen TZP NOSYM -3 3333.61 22.11 3380.46 Jun19-2024 12:14:02 Nodes: 1 Procs: 1 Jun19-2024 12:14:04 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:12 Nodes: 1 Procs: 1 Jun19-2024 12:14:15 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:14:19 Nodes: 1 Procs: 1 Jun19-2024 12:14:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:14:25 Nodes: 1 Procs: 1 Jun19-2024 12:14:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 12:14:31 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 GEOMETRY DID NOT CONVERGE