ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:48:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar07-2024 16:48:48 Nodes: 1 Procs: 1 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:48:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 1.42 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 Mar07-2024 16:48:48 Nodes: 1 Procs: 1 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 0 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 Mar07-2024 16:48:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:48:52 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) 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 Mar07-2024 16:48:48 Nodes: 1 Procs: 1 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 0 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 Mar07-2024 16:48:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 16:48:52 Nodes: 1 Procs: 1 Mar07-2024 16:48:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:48:53 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 695.5146000000002 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6483.5973 6704.8130 11841.2330 1 NOSYM 298.15 45.505 34.597 52.346 132.449 0.889 0.889 32.335 34.112 2.981 2.981 44.955 50.916 695.5146000000002 AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4511,-.6982,-1.0395;-.9028,1.829,-.2436;-2.6651,1.1532,-.4682;-1.0108,-1.824,-1.3177;.4937,-.7808,-1.055;.8167,1.0609,-.504;-1.0694,-3.3634,-.3074;1.688,1.935,-1.6999;1.7459,1.1473,.9387;-3.5176,2.0801,-1.6377;-3.5541,1.2773,.9969;-1.0384,-2.3834,-2.9223;-1.0614,-3.3084,.6781;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 -9.769 -9.746 -9.600 -9.353 -9.302 -9.131 -8.955 -8.917 -8.160 -8.136 -4.939 -4.615 -4.457 -4.298 -3.414 -3.173 -2.880 -2.237 -2.095 -2.000 A A A A A A A A A A A A A A A A A A A A 0.00000000015272 0.00013540811578 0.00013462931540 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 8 8 8 8 8 74 74 74 1 -2.451076 -0.698218 -1.039529 -0.902841 1.828994 -0.243600 0.493728 -0.780837 -1.055001 -1.069388 -3.363420 -0.307359 1.688039 1.934972 -1.699862 1.745869 1.147295 0.938734 -3.517591 2.080063 -1.637659 -3.554140 1.277312 0.996859 -1.038350 -2.383357 -2.922313 -2.665051 1.153240 -0.468191 -1.010761 -1.824038 -1.317700 0.816651 1.060858 -0.504004 -1.061388 -3.308362 0.678126 1 3 -3 -2.451076 -0.698218 -1.039529 Rho 0.3188786E+03 3,-3 2 3 -3 -0.902841 1.828994 -0.243600 Rho 0.3188455E+03 3,-3 3 3 -3 0.493728 -0.780837 -1.055001 Rho 0.3188781E+03 3,-3 4 3 -3 -1.069388 -3.363420 -0.307359 Rho 0.3187854E+03 3,-3 5 3 -3 1.688039 1.934972 -1.699862 Rho 0.3194580E+03 3,-3 6 3 -3 1.745869 1.147295 0.938734 Rho 0.3194608E+03 3,-3 7 3 -3 -3.517591 2.080063 -1.637659 Rho 0.3194579E+03 3,-3 8 3 -3 -3.554140 1.277312 0.996859 Rho 0.3194606E+03 3,-3 9 3 -3 -1.038350 -2.383357 -2.922313 Rho 0.3195677E+03 3,-3 10 3 -3 -2.665051 1.153240 -0.468191 Rho 0.4361413E+07 3,-3 11 3 -3 -1.010761 -1.824038 -1.317700 Rho 0.4361415E+07 3,-3 12 3 -3 0.816651 1.060858 -0.504004 Rho 0.4361413E+07 3,-3 13 3 -3 -1.061388 -3.308362 0.678126 Rho 0.4351981E+00 3,-3 14 3 +1 -0.952166 0.153143 -0.763418 Rho 0.9162117E-02 |GRAD(Rho)| 0.1065690E-12 GRAD(Rho)x -0.3034773E-14 GRAD(Rho)y -0.1024793E-12 GRAD(Rho)z -0.2908139E-13 Laplacian 0.3084881E-01 (-1/4)Del**2(Rho)) -0.7712201E-02 Diamond 0.7231851E-03 Metallicity 0.8961235E+00 Ellipticity -0.1348677E+01 Gb(Abramov) 0.6293315E-02 Vb(Abramov) -0.4874429E-02 Hb(Abramov) 0.1418886E-02 Ex_ueg -0.1415944E-02 Ec_ueg -0.3302004E-03 Delta_ex -0.1358914E-02 Delta_ec 0.3033725E-03 Delta_et -0.2211541E-02 Pxc 0.4288136E+01 Qxc -0.4479358E+01 3,+1 15 3 -1 -1.720562 1.502438 -0.352465 Rho 0.1519612E+00 |GRAD(Rho)| 0.4140325E-13 GRAD(Rho)x -0.3623493E-13 GRAD(Rho)y -0.1978714E-13 GRAD(Rho)z 0.3118985E-14 Laplacian 0.6450833E+00 (-1/4)Del**2(Rho)) -0.1612708E+00 Diamond 0.1322442E+01 Metallicity 0.4622587E+01 Ellipticity 0.1839018E-01 Gb(Abramov) 0.2317619E+00 Vb(Abramov) -0.3022530E+00 Hb(Abramov) -0.7049112E-01 Ex_ueg -0.5989104E-01 Ec_ueg -0.8569175E-02 Delta_ex -0.6944499E-01 Delta_ec 0.1622048E-01 Delta_et -0.2160931E+00 Pxc 0.6989126E+01 Qxc -0.4281316E+01 3,-1 16 3 -1 -0.212522 -1.254934 -1.174076 Rho 0.1747538E+00 |GRAD(Rho)| 0.4385105E-15 GRAD(Rho)x 0.2586364E-15 GRAD(Rho)y 0.3541004E-15 GRAD(Rho)z -0.3394908E-17 Laplacian 0.7233068E+00 (-1/4)Del**2(Rho)) -0.1808267E+00 Diamond 0.1761340E+01 Metallicity 0.5203970E+01 Ellipticity 0.2586814E-01 Gb(Abramov) 0.2773873E+00 Vb(Abramov) -0.3739478E+00 Hb(Abramov) -0.9656056E-01 Ex_ueg -0.7215843E-01 Ec_ueg -0.1004652E-01 Delta_ex -0.8068222E-01 Delta_ec 0.1765901E-01 Delta_et -0.2396394E+00 Pxc 0.7182431E+01 Qxc -0.4568898E+01 3,-1 17 3 -1 1.323795 1.109681 0.278993 Rho 0.2573958E+00 |GRAD(Rho)| 0.1755640E-15 GRAD(Rho)x -0.1881091E-16 GRAD(Rho)y 0.2600730E-16 GRAD(Rho)z 0.1726050E-15 Laplacian 0.9005996E+00 (-1/4)Del**2(Rho)) -0.2251499E+00 Diamond 0.3492062E+01 Metallicity 0.7969243E+01 Ellipticity 0.1346750E-01 Gb(Abramov) 0.4491457E+00 Vb(Abramov) -0.6731414E+00 Hb(Abramov) -0.2239957E+00 Ex_ueg -0.1209262E+00 Ec_ueg -0.1564991E-01 Delta_ex -0.1109563E+00 Delta_ec 0.1971241E-01 Delta_et -0.2746407E+00 Pxc 0.7726954E+01 Qxc -0.5628752E+01 3,-1 18 3 -1 1.292419 1.536818 -1.152089 Rho 0.2572214E+00 |GRAD(Rho)| 0.6054210E-15 GRAD(Rho)x -0.2602085E-16 GRAD(Rho)y -0.4174720E-15 GRAD(Rho)z 0.4376924E-15 Laplacian 0.9007475E+00 (-1/4)Del**2(Rho)) -0.2251869E+00 Diamond 0.3487102E+01 Metallicity 0.7958943E+01 Ellipticity 0.1401013E-01 Gb(Abramov) 0.4488328E+00 Vb(Abramov) -0.6724788E+00 Hb(Abramov) -0.2236460E+00 Ex_ueg -0.1208170E+00 Ec_ueg -0.1563770E-01 Delta_ex -0.1109417E+00 Delta_ec 0.1969645E-01 Delta_et -0.2743039E+00 Pxc 0.7726007E+01 Qxc -0.5632571E+01 3,-1 19 3 -1 -2.538269 0.170972 -0.768733 Rho 0.1331501E+00 |GRAD(Rho)| 0.2979964E-15 GRAD(Rho)x 0.7523347E-16 GRAD(Rho)y 0.2876117E-15 GRAD(Rho)z 0.2052530E-16 Laplacian 0.5762378E+00 (-1/4)Del**2(Rho)) -0.1440594E+00 Diamond 0.1019487E+01 Metallicity 0.4151901E+01 Ellipticity 0.2519244E-01 Gb(Abramov) 0.1957264E+00 Vb(Abramov) -0.2473933E+00 Hb(Abramov) -0.5166694E-01 Ex_ueg -0.5021578E-01 Ec_ueg -0.7373765E-02 Delta_ex -0.6019757E-01 Delta_ec 0.1520827E-01 Delta_et -0.1991899E+00 Pxc 0.6810059E+01 Qxc -0.3958214E+01 3,-1 20 3 -1 -0.105690 1.459553 -0.369036 Rho 0.1517549E+00 |GRAD(Rho)| 0.3710202E-15 GRAD(Rho)x 0.3167226E-15 GRAD(Rho)y -0.1875399E-15 GRAD(Rho)z -0.4660036E-16 Laplacian 0.6442039E+00 (-1/4)Del**2(Rho)) -0.1610510E+00 Diamond 0.1318367E+01 Metallicity 0.4618429E+01 Ellipticity 0.1842996E-01 Gb(Abramov) 0.2313344E+00 Vb(Abramov) -0.3016179E+00 Hb(Abramov) -0.7028344E-01 Ex_ueg -0.5978267E-01 Ec_ueg -0.8555947E-02 Delta_ex -0.6932594E-01 Delta_ec 0.1620178E-01 Delta_et -0.2157994E+00 Pxc 0.6987265E+01 Qxc -0.4278909E+01 3,-1 21 3 -1 -1.773975 -1.211087 -1.165660 Rho 0.1749378E+00 |GRAD(Rho)| 0.1406086E-15 GRAD(Rho)x 0.5884507E-16 GRAD(Rho)y -0.1043816E-15 GRAD(Rho)z -0.7356989E-16 Laplacian 0.7231368E+00 (-1/4)Del**2(Rho)) -0.1807842E+00 Diamond 0.1763441E+01 Metallicity 0.5214333E+01 Ellipticity 0.2626701E-01 Gb(Abramov) 0.2776343E+00 Vb(Abramov) -0.3744844E+00 Hb(Abramov) -0.9685012E-01 Ex_ueg -0.7225977E-01 Ec_ueg -0.1005857E-01 Delta_ex -0.8068688E-01 Delta_ec 0.1765417E-01 Delta_et -0.2396137E+00 Pxc 0.7183900E+01 Qxc -0.4570414E+01 3,-1 22 3 -1 0.632317 0.084511 -0.793740 Rho 0.1331948E+00 |GRAD(Rho)| 0.3366734E-09 GRAD(Rho)x -0.5905050E-10 GRAD(Rho)y -0.3177642E-09 GRAD(Rho)z -0.9427572E-10 Laplacian 0.5762932E+00 (-1/4)Del**2(Rho)) -0.1440733E+00 Diamond 0.1019859E+01 Metallicity 0.4153825E+01 Ellipticity 0.2486531E-01 Gb(Abramov) 0.1957914E+00 Vb(Abramov) -0.2475095E+00 Hb(Abramov) -0.5171812E-01 Ex_ueg -0.5023826E-01 Ec_ueg -0.7376579E-02 Delta_ex -0.6020664E-01 Delta_ec 0.1520565E-01 Delta_et -0.1991610E+00 Pxc 0.6810509E+01 Qxc -0.3959490E+01 3,-1 23 3 -1 -1.041044 -2.629146 -0.751247 Rho 0.1840665E+00 |GRAD(Rho)| 0.4987783E-15 GRAD(Rho)x 0.2351533E-16 GRAD(Rho)y 0.3434752E-15 GRAD(Rho)z -0.3609038E-15 Laplacian 0.6975369E+00 (-1/4)Del**2(Rho)) -0.1743842E+00 Diamond 0.1836413E+01 Metallicity 0.5883974E+01 Ellipticity 0.1271852E+00 Gb(Abramov) 0.2872682E+00 Vb(Abramov) -0.4001521E+00 Hb(Abramov) -0.1128840E+00 Ex_ueg -0.7733063E-01 Ec_ueg -0.1065888E-01 Delta_ex -0.7904691E-01 Delta_ec 0.1718530E-01 Delta_et -0.2356859E+00 Pxc 0.7255042E+01 Qxc -0.4599681E+01 3,-1 24 3 -1 -1.025749 -2.128185 -2.191410 Rho 0.2704356E+00 |GRAD(Rho)| 0.7985293E-15 GRAD(Rho)x 0.5323771E-16 GRAD(Rho)y 0.1907654E-15 GRAD(Rho)z 0.7735783E-15 Laplacian 0.9351999E+00 (-1/4)Del**2(Rho)) -0.2338000E+00 Diamond 0.3839772E+01 Metallicity 0.8333265E+01 Ellipticity 0.5307590E-02 Gb(Abramov) 0.4805862E+00 Vb(Abramov) -0.7273724E+00 Hb(Abramov) -0.2467862E+00 Ex_ueg -0.1291626E+00 Ec_ueg -0.1656839E-01 Delta_ex -0.1166890E+00 Delta_ec 0.2008734E-01 Delta_et -0.2796805E+00 Pxc 0.7795726E+01 Qxc -0.5809080E+01 3,-1 25 3 -1 -1.062920 -3.315639 0.463811 Rho 0.3207343E+00 |GRAD(Rho)| 0.1767786E-13 GRAD(Rho)x -0.3701586E-14 GRAD(Rho)y 0.1716467E-13 GRAD(Rho)z -0.2044275E-14 Laplacian -0.1784867E+01 (-1/4)Del**2(Rho)) 0.4462167E+00 Diamond 0.6204487E+01 Metallicity -0.5802070E+01 Ellipticity 0.4826262E-02 Gb(Abramov) 0.1340190E+00 Vb(Abramov) -0.7142547E+00 Hb(Abramov) -0.5802357E+00 Ex_ueg -0.1621482E+00 Ec_ueg -0.2019901E-01 Delta_ex 0.1780849E+00 Delta_ec 0.6194612E-01 Delta_et -0.1473041E+01 Pxc 0.8027534E+01 Qxc 0.2874835E+01 3,-1 26 3 -1 -3.150311 1.222630 0.326991 Rho 0.2574280E+00 |GRAD(Rho)| 0.5351773E-15 GRAD(Rho)x -0.2510470E-15 GRAD(Rho)y -0.5990217E-17 GRAD(Rho)z 0.4726037E-15 Laplacian 0.9007738E+00 (-1/4)Del**2(Rho)) -0.2251934E+00 Diamond 0.3493549E+01 Metallicity 0.7969366E+01 Ellipticity 0.1341108E-01 Gb(Abramov) 0.4492371E+00 Vb(Abramov) -0.6732808E+00 Hb(Abramov) -0.2240437E+00 Ex_ueg -0.1209464E+00 Ec_ueg -0.1565217E-01 Delta_ex -0.1109827E+00 Delta_ec 0.1971793E-01 Delta_et -0.2747301E+00 Pxc 0.7727128E+01 Qxc -0.5628519E+01 3,-1 27 3 -1 -3.130481 1.657952 -1.101878 Rho 0.2572137E+00 |GRAD(Rho)| 0.2009621E-15 GRAD(Rho)x 0.1380189E-15 GRAD(Rho)y -0.1113476E-15 GRAD(Rho)z 0.9454243E-16 Laplacian 0.9006543E+00 (-1/4)Del**2(Rho)) -0.2251636E+00 Diamond 0.3486501E+01 Metallicity 0.7959368E+01 Ellipticity 0.1402457E-01 Gb(Abramov) 0.4488023E+00 Vb(Abramov) -0.6724410E+00 Hb(Abramov) -0.2236387E+00 Ex_ueg -0.1208121E+00 Ec_ueg -0.1563716E-01 Delta_ex -0.1109288E+00 Delta_ec 0.1969361E-01 Delta_et -0.2742594E+00 Pxc 0.7725965E+01 Qxc -0.5632730E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 19 21 15 20 27 26 16 23 24 22 18 17 25 1 1 2 2 3 3 4 4 4 5 6 6 7 3 4 3 6 10 11 5 7 12 6 8 9 13 1.949386 1.849151 1.900649 1.901183 1.718570 1.718210 1.849531 1.842260 1.699524 1.949287 1.718566 1.718258 0.987055 1.949662 1.849396 1.900871 1.901404 1.718659 1.718310 1.849771 1.843716 1.699538 1.949555 1.718652 1.718357 0.987416 23 22 23 23 21 21 22 22 21 23 21 21 16 1 2 3 4 5 6 7 8 9 10 11 12 13 O O W W O W O O O O O O H -0.9674 -0.9852 2.4923 2.6504 -0.9685 2.4921 -0.6690 -0.6959 -0.6946 -0.6959 -0.6948 -0.6261 0.3627 1.9462 1.9422 2.0613 2.0558 1.9462 2.0614 1.8940 1.9805 1.9808 1.9806 1.9808 1.9925 0.5511 4.9852 5.0069 6.0943 6.0645 4.9865 6.0943 4.7391 4.6751 4.6734 4.6750 4.6736 4.5897 0.0862 0.0359 0.0360 3.3266 3.2032 0.0358 3.3266 0.0358 0.0403 0.0403 0.0403 0.0403 0.0439 0.0000 0.0000 0.0000 14.0256 14.0262 0.0000 14.0256 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 O O W W O W O O O O O O H -0.879002 -0.904664 2.466525 2.538731 -0.879663 2.466386 -0.459813 -0.723580 -0.721339 -0.723454 -0.721606 -0.642873 0.184352 -0.666643 -0.702282 1.976961 1.998541 -0.666698 1.977001 -0.577949 -0.580171 -0.576677 -0.579760 -0.577258 -0.474782 0.449717 -0.669802 -0.853945 2.099438 1.553472 -0.665153 2.104341 -0.406571 -0.573486 -0.563658 -0.569975 -0.562844 -0.324680 0.432864 -4.78750444 -8.19690146 -1.43618717 9.60062633 -6.65931679 9.29306418 1.48885197 12.53699317 -1.60262763 -5.87767638 -91.8663 83.9101 -12.2296 -74.6562 -4.5517 -99.3937 Mar07-2024 16:48:48 Nodes: 1 Procs: 1 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 0 Mar07-2024 16:48:49 Nodes: 1 Procs: 1 Mar07-2024 16:48:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 16:48:52 Nodes: 1 Procs: 1 Mar07-2024 16:48:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 16:48:53 Nodes: 1 Procs: 24 *** (NO TITLE) *** 1 -3.63743076 -3.65034246 -3.65198643 -3.65247779 -3.65259461 -3.65263635 -3.65264534 -3.65265215 GEOMETRY CONVERGED