ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 17:05:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.04 1.17 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 Jan11-2024 17:05:40 Nodes: 1 Procs: 1 Jan11-2024 17:05:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 17:05:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Jan11-2024 17:05:40 Nodes: 1 Procs: 1 Jan11-2024 17:05:42 Nodes: 1 Procs: 1 0 Jan11-2024 17:05:43 Nodes: 1 Procs: 1 Jan11-2024 17:05:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 17:05:44 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.26 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 Jan11-2024 17:05:40 Nodes: 1 Procs: 1 Jan11-2024 17:05:42 Nodes: 1 Procs: 1 0 Jan11-2024 17:05:43 Nodes: 1 Procs: 1 Jan11-2024 17:05:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan11-2024 17:05:44 Nodes: 1 Procs: 1 Jan11-2024 17:05:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan11-2024 17:05:47 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 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0.1225696E-01 Gb(Abramov) 0.4213098E+00 Vb(Abramov) -0.6242337E+00 Hb(Abramov) -0.2029238E+00 Ex_ueg -0.1133193E+00 Ec_ueg -0.1479612E-01 Delta_ex -0.1061842E+00 Delta_ec 0.1927235E-01 Delta_et -0.2675717E+00 Pxc 0.7658713E+01 Qxc -0.5509662E+01 3,-1 17 3 -1 3.662268 6.118163 11.389931 Rho 0.1695914E+00 |GRAD(Rho)| 0.7400922E-15 GRAD(Rho)x -0.1010239E-15 GRAD(Rho)y 0.5349454E-15 GRAD(Rho)z 0.5013622E-15 Laplacian 0.7115103E+00 (-1/4)Del**2(Rho)) -0.1778776E+00 Diamond 0.1666183E+01 Metallicity 0.5032361E+01 Ellipticity 0.1421640E-01 Gb(Abramov) 0.2677758E+00 Vb(Abramov) -0.3576739E+00 Hb(Abramov) -0.8989818E-01 Ex_ueg -0.6933038E-01 Ec_ueg -0.9709227E-02 Delta_ex -0.7872952E-01 Delta_ec 0.1742886E-01 Delta_et -0.2354952E+00 Pxc 0.7140669E+01 Qxc -0.4517193E+01 3,-1 18 3 -1 3.998937 7.548035 12.292446 Rho 0.1274418E+00 |GRAD(Rho)| 0.3416540E-13 GRAD(Rho)x 0.1332325E-13 GRAD(Rho)y 0.2654669E-13 GRAD(Rho)z 0.1688310E-13 Laplacian 0.5642327E+00 (-1/4)Del**2(Rho)) -0.1410582E+00 Diamond 0.9506231E+00 Metallicity 0.3941620E+01 Ellipticity 0.1165077E-01 Gb(Abramov) 0.1867051E+00 Vb(Abramov) -0.2323520E+00 Hb(Abramov) -0.4564689E-01 Ex_ueg -0.4736610E-01 Ec_ueg -0.7015515E-02 Delta_ex -0.5836952E-01 Delta_ec 0.1512643E-01 Delta_et -0.1968395E+00 Pxc 0.6751621E+01 Qxc -0.3858776E+01 3,-1 19 3 -1 4.169376 8.343259 13.713197 Rho 0.2275940E+00 |GRAD(Rho)| 0.2328244E-14 GRAD(Rho)x -0.8023638E-15 GRAD(Rho)y -0.2329036E-15 GRAD(Rho)z 0.2173175E-14 Laplacian 0.8282753E+00 (-1/4)Del**2(Rho)) -0.2070688E+00 Diamond 0.2747729E+01 Metallicity 0.7058402E+01 Ellipticity 0.1357396E-01 Gb(Abramov) 0.3816417E+00 Vb(Abramov) -0.5562146E+00 Hb(Abramov) -0.1745729E+00 Ex_ueg -0.1026281E+00 Ec_ueg -0.1358574E-01 Delta_ex -0.9869670E-01 Delta_ec 0.1857986E-01 Delta_et -0.2567864E+00 Pxc 0.7554102E+01 Qxc -0.5312027E+01 3,-1 20 3 -1 4.168363 9.173431 12.408307 Rho 0.2275635E+00 |GRAD(Rho)| 0.8984193E-15 GRAD(Rho)x 0.2302845E-15 GRAD(Rho)y -0.7074419E-15 GRAD(Rho)z 0.5036390E-15 Laplacian 0.8279324E+00 (-1/4)Del**2(Rho)) -0.2069831E+00 Diamond 0.2745586E+01 Metallicity 0.7059750E+01 Ellipticity 0.1355411E-01 Gb(Abramov) 0.3815302E+00 Vb(Abramov) -0.5560773E+00 Hb(Abramov) -0.1745471E+00 Ex_ueg -0.1026097E+00 Ec_ueg -0.1358365E-01 Delta_ex -0.9864919E-01 Delta_ec 0.1856714E-01 Delta_et -0.2565853E+00 Pxc 0.7553913E+01 Qxc -0.5313106E+01 3,-1 21 3 -1 2.735060 3.029650 12.013140 Rho 0.1523117E+00 |GRAD(Rho)| 0.1325191E-12 GRAD(Rho)x -0.9680389E-14 GRAD(Rho)y -0.1200167E-12 GRAD(Rho)z 0.5534986E-13 Laplacian 0.6521136E+00 (-1/4)Del**2(Rho)) -0.1630284E+00 Diamond 0.1354193E+01 Metallicity 0.4590346E+01 Ellipticity 0.1360377E-01 Gb(Abramov) 0.2334117E+00 Vb(Abramov) -0.3037951E+00 Hb(Abramov) -0.7038332E-01 Ex_ueg -0.6007533E-01 Ec_ueg -0.8591661E-02 Delta_ex -0.7037479E-01 Delta_ec 0.1662539E-01 Delta_et -0.2221200E+00 Pxc 0.6992283E+01 Qxc -0.4232971E+01 3,-1 22 3 -1 2.283073 2.170747 13.270681 Rho 0.2483876E+00 |GRAD(Rho)| 0.7301190E-08 GRAD(Rho)x -0.3237099E-08 GRAD(Rho)y 0.4822072E-09 GRAD(Rho)z 0.6526564E-08 Laplacian 0.8903699E+00 (-1/4)Del**2(Rho)) -0.2225925E+00 Diamond 0.3302854E+01 Metallicity 0.7596134E+01 Ellipticity 0.1362491E-01 Gb(Abramov) 0.4302020E+00 Vb(Abramov) -0.6378116E+00 Hb(Abramov) -0.2076096E+00 Ex_ueg -0.1153166E+00 Ec_ueg -0.1502085E-01 Delta_ex -0.1086526E+00 Delta_ec 0.1965796E-01 Delta_et -0.2734475E+00 Pxc 0.7677099E+01 Qxc -0.5527155E+01 3,-1 23 3 -1 4.619537 5.035660 10.756398 Rho 0.2468319E+00 |GRAD(Rho)| 0.6886356E-13 GRAD(Rho)x 0.3778271E-13 GRAD(Rho)y -0.1932975E-13 GRAD(Rho)z 0.5423114E-13 Laplacian 0.8858361E+00 (-1/4)Del**2(Rho)) -0.2214590E+00 Diamond 0.3260450E+01 Metallicity 0.7555476E+01 Ellipticity 0.1111766E-01 Gb(Abramov) 0.4265107E+00 Vb(Abramov) -0.6315624E+00 Hb(Abramov) -0.2050517E+00 Ex_ueg -0.1143545E+00 Ec_ueg -0.1491266E-01 Delta_ex -0.1079175E+00 Delta_ec 0.1958717E-01 Delta_et -0.2723775E+00 Pxc 0.7668286E+01 Qxc -0.5509600E+01 3,-1 24 3 -1 5.387923 8.292869 12.762213 Rho 0.2284432E+00 |GRAD(Rho)| 0.9333492E-15 GRAD(Rho)x 0.8108748E-15 GRAD(Rho)y -0.3141544E-15 GRAD(Rho)z 0.3390131E-15 Laplacian 0.8328487E+00 (-1/4)Del**2(Rho)) -0.2082122E+00 Diamond 0.2778325E+01 Metallicity 0.7063353E+01 Ellipticity 0.1311956E-01 Gb(Abramov) 0.3839208E+00 Vb(Abramov) -0.5596294E+00 Hb(Abramov) -0.1757086E+00 Ex_ueg -0.1031390E+00 Ec_ueg -0.1364389E-01 Delta_ex -0.9935483E-01 Delta_ec 0.1869291E-01 Delta_et -0.2585214E+00 Pxc 0.7559354E+01 Qxc -0.5315106E+01 3,-1 25 3 -1 3.573651 1.793484 12.571603 Rho 0.2473974E+00 |GRAD(Rho)| 0.5738407E-13 GRAD(Rho)x 0.3332252E-13 GRAD(Rho)y -0.5762480E-14 GRAD(Rho)z -0.4636092E-13 Laplacian 0.8834842E+00 (-1/4)Del**2(Rho)) -0.2208711E+00 Diamond 0.3252477E+01 Metallicity 0.7604538E+01 Ellipticity 0.1496746E-01 Gb(Abramov) 0.4271844E+00 Vb(Abramov) -0.6334978E+00 Hb(Abramov) -0.2063134E+00 Ex_ueg -0.1147040E+00 Ec_ueg -0.1495197E-01 Delta_ex -0.1076531E+00 Delta_ec 0.1944615E-01 Delta_et -0.2700913E+00 Pxc 0.7671496E+01 Qxc -0.5535957E+01 3,-1 26 3 -1 3.209123 4.503093 11.282622 Rho 0.1501141E+00 |GRAD(Rho)| 0.5732071E-12 GRAD(Rho)x -0.2880970E-12 GRAD(Rho)y -0.4351952E-12 GRAD(Rho)z 0.2370057E-12 Laplacian 0.6426376E+00 (-1/4)Del**2(Rho)) -0.1606594E+00 Diamond 0.1311649E+01 Metallicity 0.4546561E+01 Ellipticity 0.1099287E-01 Gb(Abramov) 0.2288476E+00 Vb(Abramov) -0.2970357E+00 Hb(Abramov) -0.6818817E-01 Ex_ueg -0.5892241E-01 Ec_ueg -0.8450821E-02 Delta_ex -0.6910726E-01 Delta_ec 0.1644697E-01 Delta_et -0.2192994E+00 Pxc 0.6972389E+01 Qxc -0.4201822E+01 3,-1 27 3 -1 2.213656 1.431494 11.871091 Rho 0.1642156E+00 |GRAD(Rho)| 0.1374339E-13 GRAD(Rho)x 0.7403122E-14 GRAD(Rho)y 0.9227455E-14 GRAD(Rho)z 0.6994893E-14 Laplacian 0.6342762E+00 (-1/4)Del**2(Rho)) -0.1585690E+00 Diamond 0.1459179E+01 Metallicity 0.5350059E+01 Ellipticity 0.1050906E+00 Gb(Abramov) 0.2471050E+00 Vb(Abramov) -0.3356409E+00 Hb(Abramov) -0.8853595E-01 Ex_ueg -0.6641570E-01 Ec_ueg -0.9359640E-02 Delta_ex -0.6988856E-01 Delta_ec 0.1614260E-01 Delta_et -0.2185391E+00 Pxc 0.7095968E+01 Qxc -0.4329450E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 25 22 21 27 16 23 17 26 18 20 24 19 15 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.732249 1.730550 1.898804 1.886831 1.736041 1.733086 1.859721 1.904373 1.963914 1.763985 1.762330 1.763871 0.981183 1.732317 1.730615 1.899008 1.888081 1.736100 1.733143 1.859952 1.904597 1.964111 1.764071 1.762420 1.763966 0.981409 21 21 23 23 21 21 22 23 23 23 23 23 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 W W W O O O O O O O O O O H 2.4548 2.4792 2.2538 -0.7808 -0.7765 -0.7687 -0.7679 -1.0363 -0.8722 -0.8701 -0.8699 -1.0332 -0.7590 0.3468 2.0880 2.0691 2.1024 1.9715 1.9726 1.9729 1.9730 1.9333 1.9571 1.9578 1.9573 1.9333 1.8883 0.5604 6.1099 6.1069 6.1789 4.7722 4.7663 4.7583 4.7568 5.0729 4.8826 4.8795 4.8801 5.0700 4.8375 0.0928 3.3218 3.3188 3.4394 0.0371 0.0376 0.0376 0.0381 0.0301 0.0325 0.0327 0.0325 0.0299 0.0331 0.0000 14.0255 14.0261 14.0255 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 W W W O O O O O O O O O O H 2.450667 2.445697 2.362109 -0.808287 -0.805061 -0.797040 -0.791242 -0.967238 -0.916788 -0.912808 -0.914872 -0.951233 -0.536899 0.142994 1.948414 1.964348 1.919181 -0.688319 -0.682634 -0.663323 -0.672721 -0.730402 -0.808465 -0.804399 -0.807221 -0.702923 -0.703415 0.431878 -1.030227 2.004755 2.010772 -0.717142 -0.671191 0.075560 0.082993 -0.803665 -0.823294 -0.833276 -0.831764 0.109753 -0.050696 0.477420 -27.29301093 -40.80134274 -61.99409142 79.07544111 333.76518915 -221.08878229 -382.33543480 93.17591555 -579.38287217 -426.94110470 -91.1072 105.1001 -32.6713 -95.3656 -3.3301 -117.3740 Jan11-2024 17:05:40 Nodes: 1 Procs: 1 Jan11-2024 17:05:42 Nodes: 1 Procs: 1 0 Jan11-2024 17:05:43 Nodes: 1 Procs: 1 Jan11-2024 17:05:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan11-2024 17:05:44 Nodes: 1 Procs: 1 Jan11-2024 17:05:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jan11-2024 17:05:47 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -4.31342689 -4.31335927 -4.31338962 -4.31343317 -4.31340531 -4.31340625 -4.31341002 -4.31341355 -4.31341758 -4.31341596 GEOMETRY CONVERGED