ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 07:06:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.41 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 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 07:06:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.04 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 0 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 07:06:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.06 1.44 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 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 0 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 07:06:16 Nodes: 1 Procs: 1 Mar10-2024 07:06:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 07:06:18 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) 0.45 0.03 0.52 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 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 0 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 07:06:16 Nodes: 1 Procs: 1 Mar10-2024 07:06:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 07:06:18 Nodes: 1 Procs: 1 Mar10-2024 07:06:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 07:06:20 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1254.162360999999 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1.099749 -0.953676 0.646061 Rho 0.3187166E+03 3,-3 13 3 -3 -3.687008 -2.234117 0.517400 Rho 0.3193778E+03 3,-3 14 3 -3 -3.024318 -1.709105 -2.079333 Rho 0.3193381E+03 3,-3 15 3 -3 2.409984 -2.281012 -0.931218 Rho 0.3189264E+03 3,-3 16 3 -3 1.624998 3.215540 -1.988302 Rho 0.3193642E+03 3,-3 17 3 -3 0.400053 0.043435 2.927808 Rho 0.3186593E+03 3,-3 18 3 -3 3.998063 -0.239008 -1.851845 Rho 0.3186930E+03 3,-3 19 3 -3 -0.163762 1.282241 0.727153 Rho 0.3187361E+03 3,-3 20 3 -3 0.832292 -3.247898 -0.381451 Rho 0.4361416E+07 3,-3 21 3 -3 1.011240 2.697292 -0.447911 Rho 0.4361415E+07 3,-3 22 3 -3 -2.470102 -1.469670 -0.445810 Rho 0.4361415E+07 3,-3 23 3 -3 -2.402490 2.272021 -0.111159 Rho 0.4361416E+07 3,-3 24 3 -3 2.912858 -0.520589 -0.344538 Rho 0.4361415E+07 3,-3 25 3 -3 -0.017884 -0.119137 1.394223 Rho 0.2439546E+04 3,-3 26 3 -3 4.958709 -0.433471 -1.826037 Rho 0.4490838E+00 3,-3 27 3 -3 1.033690 0.774843 3.085295 Rho 0.4516939E+00 3,-3 28 3 -1 -3.131625 -1.885117 0.075651 Rho 0.2493628E+00 |GRAD(Rho)| 0.3361815E-13 GRAD(Rho)x 0.2430792E-13 GRAD(Rho)y 0.1492393E-13 GRAD(Rho)z -0.1779273E-13 Laplacian 0.8743252E+00 (-1/4)Del**2(Rho)) -0.2185813E+00 Diamond 0.3271011E+01 Metallicity 0.7786214E+01 Ellipticity 0.4224641E-02 Gb(Abramov) 0.4293743E+00 Vb(Abramov) -0.6401673E+00 Hb(Abramov) -0.2107930E+00 Ex_ueg -0.1159206E+00 Ec_ueg -0.1508874E-01 Delta_ex -0.1068666E+00 Delta_ec 0.1939245E-01 Delta_et -0.2702959E+00 Pxc 0.7682592E+01 Qxc -0.5510730E+01 3,-1 29 3 -1 -2.768273 -1.598400 -1.329654 Rho 0.2412588E+00 |GRAD(Rho)| 0.3620454E-10 GRAD(Rho)x 0.1142429E-10 GRAD(Rho)y 0.4923427E-11 GRAD(Rho)z 0.3400021E-10 Laplacian 0.9094670E+00 (-1/4)Del**2(Rho)) -0.2273667E+00 Diamond 0.3197581E+01 Metallicity 0.7084321E+01 Ellipticity 0.2627320E-01 Gb(Abramov) 0.4200343E+00 Vb(Abramov) -0.6127019E+00 Hb(Abramov) -0.1926676E+00 Ex_ueg -0.1109250E+00 Ec_ueg -0.1452618E-01 Delta_ex -0.1098248E+00 Delta_ec 0.1968918E-01 Delta_et -0.2711298E+00 Pxc 0.7636213E+01 Qxc -0.5577929E+01 3,-1 30 3 +1 -1.445404 0.413751 0.398673 Rho 0.1058256E-01 |GRAD(Rho)| 0.3709143E-15 GRAD(Rho)x -0.3219658E-15 GRAD(Rho)y -0.1703732E-15 GRAD(Rho)z -0.6991698E-16 Laplacian 0.4688264E-01 (-1/4)Del**2(Rho)) -0.1172066E-01 Diamond 0.1707992E-02 Metallicity 0.7497545E+00 Ellipticity -0.1410488E+01 Gb(Abramov) 0.9278376E-02 Vb(Abramov) -0.6836092E-02 Hb(Abramov) 0.2442284E-02 Ex_ueg -0.1715956E-02 Ec_ueg -0.3945369E-03 Delta_ex -0.2272959E-02 Delta_ec 0.6857723E-03 Delta_et -0.4922520E-02 Pxc 0.4349291E+01 Qxc -0.3314452E+01 3,+1 31 3 +1 -0.294382 -1.585176 0.310521 Rho 0.1069704E-01 |GRAD(Rho)| 0.1672202E-15 GRAD(Rho)x -0.1583804E-15 GRAD(Rho)y 0.2301187E-16 GRAD(Rho)z -0.4846346E-16 Laplacian 0.4815173E-01 (-1/4)Del**2(Rho)) -0.1203793E-01 Diamond 0.1720582E-02 Metallicity 0.7432027E+00 Ellipticity -0.1364882E+01 Gb(Abramov) 0.9516392E-02 Vb(Abramov) -0.6994852E-02 Hb(Abramov) 0.2521540E-02 Ex_ueg -0.1740750E-02 Ec_ueg -0.3997589E-03 Delta_ex -0.2320851E-02 Delta_ec 0.6684795E-03 Delta_et -0.4837477E-02 Pxc 0.4354501E+01 Qxc -0.3471835E+01 3,+1 32 3 +1 1.171000 0.583010 0.397545 Rho 0.1373580E-01 |GRAD(Rho)| 0.2287431E-14 GRAD(Rho)x 0.1881849E-15 GRAD(Rho)y 0.2264187E-14 GRAD(Rho)z -0.2653047E-15 Laplacian 0.6568515E-01 (-1/4)Del**2(Rho)) -0.1642129E-01 Diamond 0.3310572E-02 Metallicity 0.8264869E+00 Ellipticity -0.1403934E+01 Gb(Abramov) 0.1320952E-01 Vb(Abramov) -0.9997755E-02 Hb(Abramov) 0.3211766E-02 Ex_ueg -0.2429538E-02 Ec_ueg -0.5402811E-03 Delta_ex -0.3380791E-02 Delta_ec 0.9138692E-03 Delta_et -0.7037698E-02 Pxc 0.4496804E+01 Qxc -0.3699425E+01 3,+1 33 3 -1 0.417757 1.935700 0.168776 Rho 0.7536648E-01 |GRAD(Rho)| 0.1233578E-15 GRAD(Rho)x -0.8316678E-16 GRAD(Rho)y -0.6109987E-16 GRAD(Rho)z 0.6758137E-16 Laplacian 0.3228238E+00 (-1/4)Del**2(Rho)) -0.8070596E-01 Diamond 0.2836395E+00 Metallicity 0.2870415E+01 Ellipticity 0.5164930E-01 Gb(Abramov) 0.9241390E-01 Vb(Abramov) -0.1041218E+00 Hb(Abramov) -0.1170794E-01 Ex_ueg -0.2351199E-01 Ec_ueg -0.3858854E-02 Delta_ex -0.2945371E-01 Delta_ec 0.9488288E-02 Delta_et -0.1108720E+00 Pxc 0.6092997E+01 Qxc -0.3104217E+01 3,-1 34 3 -1 2.623909 -1.455927 -0.643952 Rho 0.1504299E+00 |GRAD(Rho)| 0.3540077E-13 GRAD(Rho)x -0.2273543E-13 GRAD(Rho)y -0.3996749E-14 GRAD(Rho)z -0.2683915E-13 Laplacian 0.5797223E+00 (-1/4)Del**2(Rho)) -0.1449306E+00 Diamond 0.1193988E+01 Metallicity 0.5057664E+01 Ellipticity 0.5050281E-01 Gb(Abramov) 0.2187888E+00 Vb(Abramov) -0.2926469E+00 Hb(Abramov) -0.7385818E-01 Ex_ueg -0.5908772E-01 Ec_ueg -0.8471038E-02 Delta_ex -0.6245073E-01 Delta_ec 0.1496660E-01 Delta_et -0.1999353E+00 Pxc 0.6975263E+01 Qxc -0.4172674E+01 3,-1 35 3 -1 1.954320 -0.718708 0.176500 Rho 0.9147059E-01 |GRAD(Rho)| 0.3084929E-10 GRAD(Rho)x -0.2668080E-10 GRAD(Rho)y -0.5526722E-11 GRAD(Rho)z 0.1446615E-10 Laplacian 0.3771222E+00 (-1/4)Del**2(Rho)) -0.9428054E-01 Diamond 0.4239972E+00 Metallicity 0.3393128E+01 Ellipticity 0.4233620E-01 Gb(Abramov) 0.1161714E+00 Vb(Abramov) -0.1380622E+00 Hb(Abramov) -0.2189081E-01 Ex_ueg -0.3043877E-01 Ec_ueg -0.4811335E-02 Delta_ex -0.3605542E-01 Delta_ec 0.1081923E-01 Delta_et -0.1320774E+00 Pxc 0.6326470E+01 Qxc -0.3332529E+01 3,-1 36 3 -1 2.579070 0.415623 -0.274961 Rho 0.1694695E+00 |GRAD(Rho)| 0.4495267E-13 GRAD(Rho)x -0.2994972E-13 GRAD(Rho)y 0.1470167E-13 GRAD(Rho)z -0.3012670E-13 Laplacian 0.7194294E+00 (-1/4)Del**2(Rho)) -0.1798574E+00 Diamond 0.1675331E+01 Metallicity 0.4971007E+01 Ellipticity 0.3440763E-01 Gb(Abramov) 0.2689169E+00 Vb(Abramov) -0.3579765E+00 Hb(Abramov) -0.8905957E-01 Ex_ueg -0.6926395E-01 Ec_ueg -0.9701282E-02 Delta_ex -0.7952423E-01 Delta_ec 0.1750608E-01 Delta_et -0.2361880E+00 Pxc 0.7139670E+01 Qxc -0.4542665E+01 3,-1 37 3 -1 -2.603085 -0.449860 -0.432864 Rho 0.1394899E+00 |GRAD(Rho)| 0.4112493E-15 GRAD(Rho)x 0.1355930E-15 GRAD(Rho)y -0.3881444E-15 GRAD(Rho)z 0.9188190E-17 Laplacian 0.5905033E+00 (-1/4)Del**2(Rho)) -0.1476258E+00 Diamond 0.1114562E+01 Metallicity 0.4378197E+01 Ellipticity 0.1335904E-01 Gb(Abramov) 0.2061397E+00 Vb(Abramov) -0.2646536E+00 Hb(Abramov) -0.5851389E-01 Ex_ueg -0.5342879E-01 Ec_ueg -0.7774148E-02 Delta_ex -0.6249397E-01 Delta_ec 0.1560310E-01 Delta_et -0.2062550E+00 Pxc 0.6872623E+01 Qxc -0.4005227E+01 3,-1 38 3 -1 -3.095281 2.713547 -0.569028 Rho 0.2448040E+00 |GRAD(Rho)| 0.1039935E-13 GRAD(Rho)x -0.1024820E-13 GRAD(Rho)y -0.1536640E-14 GRAD(Rho)z 0.8714817E-15 Laplacian 0.8833233E+00 (-1/4)Del**2(Rho)) -0.2208308E+00 Diamond 0.3195919E+01 Metallicity 0.7473503E+01 Ellipticity 0.1697089E-01 Gb(Abramov) 0.4222839E+00 Vb(Abramov) -0.6237369E+00 Hb(Abramov) -0.2014530E+00 Ex_ueg -0.1131036E+00 Ec_ueg -0.1477183E-01 Delta_ex -0.1072594E+00 Delta_ec 0.1936545E-01 Delta_et -0.2682623E+00 Pxc 0.7656707E+01 Qxc -0.5538699E+01 3,-1 39 3 -1 -1.646231 -2.085024 -0.526653 Rho 0.1372100E+00 |GRAD(Rho)| 0.6424974E-15 GRAD(Rho)x 0.5593263E-15 GRAD(Rho)y -0.3060838E-15 GRAD(Rho)z -0.7918064E-16 Laplacian 0.5800425E+00 (-1/4)Del**2(Rho)) -0.1450106E+00 Diamond 0.1074017E+01 Metallicity 0.4336405E+01 Ellipticity 0.1468161E-01 Gb(Abramov) 0.2014779E+00 Vb(Abramov) -0.2579451E+00 Hb(Abramov) -0.5646725E-01 Ex_ueg -0.5226764E-01 Ec_ueg -0.7629869E-02 Delta_ex -0.6115000E-01 Delta_ec 0.1540074E-01 Delta_et -0.2030782E+00 Pxc 0.6850398E+01 Qxc -0.3970588E+01 3,-1 40 3 -1 -0.108770 -2.915402 -0.498023 Rho 0.1592375E+00 |GRAD(Rho)| 0.1524072E-15 GRAD(Rho)x -0.1430876E-15 GRAD(Rho)y -0.3420658E-16 GRAD(Rho)z -0.3979700E-16 Laplacian 0.6799454E+00 (-1/4)Del**2(Rho)) -0.1699864E+00 Diamond 0.1480384E+01 Metallicity 0.4741123E+01 Ellipticity 0.1911767E-01 Gb(Abramov) 0.2476453E+00 Vb(Abramov) -0.3253042E+00 Hb(Abramov) -0.7765890E-01 Ex_ueg -0.6374489E-01 Ec_ueg -0.9037443E-02 Delta_ex -0.7410408E-01 Delta_ec 0.1699432E-01 Delta_et -0.2280428E+00 Pxc 0.7053421E+01 Qxc -0.4360520E+01 3,-1 41 3 -1 0.879228 -4.005523 -0.935380 Rho 0.2456618E+00 |GRAD(Rho)| 0.3610542E-13 GRAD(Rho)x 0.7249376E-14 GRAD(Rho)y 0.3172072E-13 GRAD(Rho)z 0.1564748E-13 Laplacian 0.8909167E+00 (-1/4)Del**2(Rho)) -0.2227292E+00 Diamond 0.3233282E+01 Metallicity 0.7453131E+01 Ellipticity 0.1854861E-01 Gb(Abramov) 0.4251577E+00 Vb(Abramov) -0.6275863E+00 Hb(Abramov) -0.2024286E+00 Ex_ueg -0.1136323E+00 Ec_ueg -0.1483137E-01 Delta_ex -0.1082614E+00 Delta_ec 0.1947724E-01 Delta_et -0.2696808E+00 Pxc 0.7661618E+01 Qxc -0.5558357E+01 3,-1 42 3 -1 0.942723 -3.585642 0.489765 Rho 0.2466797E+00 |GRAD(Rho)| 0.9743402E-14 GRAD(Rho)x -0.4342636E-15 GRAD(Rho)y 0.3084447E-14 GRAD(Rho)z -0.9232090E-14 Laplacian 0.8763875E+00 (-1/4)Del**2(Rho)) -0.2190969E+00 Diamond 0.3226389E+01 Metallicity 0.7629089E+01 Ellipticity 0.5492209E-02 Gb(Abramov) 0.4246495E+00 Vb(Abramov) -0.6302021E+00 Hb(Abramov) -0.2055526E+00 Ex_ueg -0.1142605E+00 Ec_ueg -0.1490208E-01 Delta_ex -0.1067651E+00 Delta_ec 0.1941031E-01 Delta_et -0.2700420E+00 Pxc 0.7667421E+01 Qxc -0.5500434E+01 3,-1 43 3 -1 -1.564168 2.732478 -0.453123 Rho 0.1540181E+00 |GRAD(Rho)| 0.9333701E-16 GRAD(Rho)x 0.5992928E-16 GRAD(Rho)y -0.7100169E-16 GRAD(Rho)z 0.8890458E-17 Laplacian 0.6084382E+00 (-1/4)Del**2(Rho)) -0.1521096E+00 Diamond 0.1281246E+01 Metallicity 0.5012061E+01 Ellipticity 0.4064122E-01 Gb(Abramov) 0.2284701E+00 Vb(Abramov) -0.3048306E+00 Hb(Abramov) -0.7636054E-01 Ex_ueg -0.6097439E-01 Ec_ueg -0.8701226E-02 Delta_ex -0.6584870E-01 Delta_ec 0.1548147E-01 Delta_et -0.2071842E+00 Pxc 0.7007563E+01 Qxc -0.4253388E+01 3,-1 44 3 +1 -0.955646 2.045262 0.085976 Rho 0.2680593E-01 |GRAD(Rho)| 0.6801714E-16 GRAD(Rho)x -0.2451168E-16 GRAD(Rho)y 0.5786331E-16 GRAD(Rho)z -0.2602588E-16 Laplacian 0.1051068E+00 (-1/4)Del**2(Rho)) -0.2627669E-01 Diamond 0.1284569E-01 Metallicity 0.1574105E+01 Ellipticity -0.2260852E+01 Gb(Abramov) 0.2441151E-01 Vb(Abramov) -0.2254632E-01 Hb(Abramov) 0.1865183E-02 Ex_ueg -0.5925060E-02 Ec_ueg -0.1180063E-02 Delta_ex -0.6433960E-02 Delta_ec 0.1379522E-02 Delta_et -0.1245866E-01 Pxc 0.5020971E+01 Qxc -0.4663905E+01 3,+1 45 3 -1 0.016773 2.922962 -0.606672 Rho 0.1410756E+00 |GRAD(Rho)| 0.2925699E-15 GRAD(Rho)x -0.2859312E-15 GRAD(Rho)y 0.8524540E-17 GRAD(Rho)z -0.6138278E-16 Laplacian 0.5538937E+00 (-1/4)Del**2(Rho)) -0.1384734E+00 Diamond 0.1059647E+01 Metallicity 0.4756342E+01 Ellipticity 0.4231008E-01 Gb(Abramov) 0.2020868E+00 Vb(Abramov) -0.2657001E+00 Hb(Abramov) -0.6361335E-01 Ex_ueg -0.5424014E-01 Ec_ueg -0.7874692E-02 Delta_ex -0.5877921E-01 Delta_ec 0.1459382E-01 Delta_et -0.1932485E+00 Pxc 0.6887906E+01 Qxc -0.4027678E+01 3,-1 46 3 -1 0.441323 -0.444711 1.090426 Rho 0.1896152E+00 |GRAD(Rho)| 0.5876702E-15 GRAD(Rho)x -0.4631805E-15 GRAD(Rho)y 0.3474012E-15 GRAD(Rho)z 0.1006604E-15 Laplacian 0.6164415E+00 (-1/4)Del**2(Rho)) -0.1541104E+00 Diamond 0.1827175E+01 Metallicity 0.6995892E+01 Ellipticity 0.3210483E-01 Gb(Abramov) 0.2824302E+00 Vb(Abramov) -0.4107500E+00 Hb(Abramov) -0.1283198E+00 Ex_ueg -0.8045428E-01 Ec_ueg -0.1102608E-01 Delta_ex -0.7144042E-01 Delta_ec 0.1695986E-01 Delta_et -0.2392389E+00 Pxc 0.7296723E+01 Qxc -0.4212324E+01 3,-1 47 3 -1 0.168492 -0.034370 2.004375 Rho 0.1872771E+00 |GRAD(Rho)| 0.1761281E-15 GRAD(Rho)x -0.8301480E-16 GRAD(Rho)y -0.1634333E-16 GRAD(Rho)z -0.1544751E-15 Laplacian 0.5345638E+00 (-1/4)Del**2(Rho)) -0.1336409E+00 Diamond 0.1639172E+01 Metallicity 0.7902324E+01 Ellipticity 0.9111925E-01 Gb(Abramov) 0.2651063E+00 Vb(Abramov) -0.3965717E+00 Hb(Abramov) -0.1314654E+00 Ex_ueg -0.7913429E-01 Ec_ueg -0.1087114E-01 Delta_ex -0.6234128E-01 Delta_ec 0.1578637E-01 Delta_et -0.2251358E+00 Pxc 0.7279299E+01 Qxc -0.3949056E+01 3,-1 48 3 -1 0.894163 0.614325 3.044333 Rho 0.3312373E+00 |GRAD(Rho)| 0.3414676E-12 GRAD(Rho)x -0.2784113E-12 GRAD(Rho)y 0.5390301E-13 GRAD(Rho)z -0.1902148E-12 Laplacian -0.1801577E+01 (-1/4)Del**2(Rho)) 0.4503942E+00 Diamond 0.6458200E+01 Metallicity -0.6065394E+01 Ellipticity 0.1033807E-01 Gb(Abramov) 0.1550403E+00 Vb(Abramov) -0.7604747E+00 Hb(Abramov) -0.6054345E+00 Ex_ueg -0.1692664E+00 Ec_ueg -0.2097491E-01 Delta_ex 0.1822124E+00 Delta_ec 0.6221311E-01 Delta_et -0.1500262E+01 Pxc 0.8069943E+01 Qxc 0.2928843E+01 3,-1 49 3 -1 1.665247 -2.720371 -0.663538 Rho 0.1457520E+00 |GRAD(Rho)| 0.9736434E-16 GRAD(Rho)x 0.8139648E-16 GRAD(Rho)y -0.5220433E-16 GRAD(Rho)z -0.1136379E-16 Laplacian 0.5740527E+00 (-1/4)Del**2(Rho)) -0.1435132E+00 Diamond 0.1137667E+01 Metallicity 0.4845653E+01 Ellipticity 0.4001112E-01 Gb(Abramov) 0.2115780E+00 Vb(Abramov) -0.2796428E+00 Hb(Abramov) -0.6806479E-01 Ex_ueg -0.5665060E-01 Ec_ueg -0.8172139E-02 Delta_ex -0.6135776E-01 Delta_ec 0.1492406E-01 Delta_et -0.1984267E+00 Pxc 0.6932163E+01 Qxc -0.4111331E+01 3,-1 50 3 +1 1.385316 -1.936736 -0.078395 Rho 0.2942868E-01 |GRAD(Rho)| 0.4542138E-16 GRAD(Rho)x -0.1457530E-16 GRAD(Rho)y 0.3837812E-16 GRAD(Rho)z 0.1943662E-16 Laplacian 0.1186457E+00 (-1/4)Del**2(Rho)) -0.2966142E-01 Diamond 0.1563082E-01 Metallicity 0.1629219E+01 Ellipticity -0.2063252E+01 Gb(Abramov) 0.2782844E-01 Vb(Abramov) -0.2599545E-01 Hb(Abramov) 0.1832984E-02 Ex_ueg -0.6710366E-02 Ec_ueg -0.1314176E-02 Delta_ex -0.7377757E-02 Delta_ec 0.1421186E-02 Delta_et -0.1311110E-01 Pxc 0.5106140E+01 Qxc -0.5191270E+01 3,+1 51 3 -1 -2.574225 1.294026 -0.278342 Rho 0.1568692E+00 |GRAD(Rho)| 0.2135033E-15 GRAD(Rho)x -0.6911789E-17 GRAD(Rho)y 0.1979753E-15 GRAD(Rho)z 0.7963465E-16 Laplacian 0.6742163E+00 (-1/4)Del**2(Rho)) -0.1685541E+00 Diamond 0.1441679E+01 Metallicity 0.4663480E+01 Ellipticity 0.1860615E-01 Gb(Abramov) 0.2433775E+00 Vb(Abramov) -0.3182009E+00 Hb(Abramov) -0.7482341E-01 Ex_ueg -0.6248398E-01 Ec_ueg -0.8884683E-02 Delta_ex -0.7320718E-01 Delta_ec 0.1691409E-01 Delta_et -0.2265227E+00 Pxc 0.7032776E+01 Qxc -0.4328177E+01 3,-1 52 3 -1 -0.065046 0.448656 1.120873 Rho 0.1994618E+00 |GRAD(Rho)| 0.1568443E-15 GRAD(Rho)x 0.3554531E-16 GRAD(Rho)y 0.3547457E-16 GRAD(Rho)z 0.1485874E-15 Laplacian 0.7181695E+00 (-1/4)Del**2(Rho)) -0.1795424E+00 Diamond 0.2238777E+01 Metallicity 0.6533600E+01 Ellipticity 0.2987091E-01 Gb(Abramov) 0.3152046E+00 Vb(Abramov) -0.4508668E+00 Hb(Abramov) -0.1356622E+00 Ex_ueg -0.8607258E-01 Ec_ueg -0.1168201E-01 Delta_ex -0.8411946E-01 Delta_ec 0.1922316E-01 Delta_et -0.2721316E+00 Pxc 0.7367960E+01 Qxc -0.4375943E+01 3,-1 53 3 -1 0.960036 -2.055377 0.145844 Rho 0.3405025E-01 |GRAD(Rho)| 0.2792117E-16 GRAD(Rho)x 0.4288872E-17 GRAD(Rho)y 0.2752666E-16 GRAD(Rho)z 0.1865537E-17 Laplacian 0.1340955E+00 (-1/4)Del**2(Rho)) -0.3352387E-01 Diamond 0.3948845E-01 Metallicity 0.1838228E+01 Ellipticity 0.1529787E+00 Gb(Abramov) 0.3262000E-01 Vb(Abramov) -0.3171613E-01 Hb(Abramov) 0.9038684E-03 Ex_ueg -0.8151022E-02 Ec_ueg -0.1554354E-02 Delta_ex -0.9973977E-02 Delta_ec 0.3899026E-02 Delta_et -0.3708576E-01 Pxc 0.5243993E+01 Qxc -0.2558069E+01 3,-1 54 3 -1 -1.838973 -1.159691 0.494634 Rho 0.6676629E-01 |GRAD(Rho)| 0.4758535E-14 GRAD(Rho)x -0.3237708E-14 GRAD(Rho)y -0.1602296E-14 GRAD(Rho)z -0.3097345E-14 Laplacian 0.2755487E+00 (-1/4)Del**2(Rho)) -0.6888716E-01 Diamond 0.2062162E+00 Metallicity 0.2747959E+01 Ellipticity 0.7957534E-02 Gb(Abramov) 0.7747463E-01 Vb(Abramov) -0.8606210E-01 Hb(Abramov) -0.8587467E-02 Ex_ueg -0.2000452E-01 Ec_ueg -0.3360714E-02 Delta_ex -0.2439101E-01 Delta_ec 0.8153234E-02 Delta_et -0.9252385E-01 Pxc 0.5952460E+01 Qxc -0.2991576E+01 3,-1 55 3 -1 -2.547880 2.476471 0.796783 Rho 0.2450823E+00 |GRAD(Rho)| 0.1810610E-13 GRAD(Rho)x 0.2654872E-14 GRAD(Rho)y -0.4407607E-14 GRAD(Rho)z -0.1735959E-13 Laplacian 0.8731559E+00 (-1/4)Del**2(Rho)) -0.2182890E+00 Diamond 0.3187524E+01 Metallicity 0.7574860E+01 Ellipticity 0.5174434E-02 Gb(Abramov) 0.4211107E+00 Vb(Abramov) -0.6239325E+00 Hb(Abramov) -0.2028218E+00 Ex_ueg -0.1132751E+00 Ec_ueg -0.1479115E-01 Delta_ex -0.1061809E+00 Delta_ec 0.1935845E-01 Delta_et -0.2691842E+00 Pxc 0.7658302E+01 Qxc -0.5484991E+01 3,-1 56 3 -1 -1.242265 1.752993 0.313580 Rho 0.2988731E-01 |GRAD(Rho)| 0.8711392E-12 GRAD(Rho)x -0.2524134E-12 GRAD(Rho)y -0.6689416E-12 GRAD(Rho)z 0.4976828E-12 Laplacian 0.1154640E+00 (-1/4)Del**2(Rho)) -0.2886600E-01 Diamond 0.2780652E-01 Metallicity 0.1717821E+01 Ellipticity 0.2341017E+00 Gb(Abramov) 0.2750843E-01 Vb(Abramov) -0.2615087E-01 Hb(Abramov) 0.1357564E-02 Ex_ueg -0.6850160E-02 Ec_ueg -0.1337796E-02 Delta_ex -0.8261097E-02 Delta_ec 0.3257399E-02 Delta_et -0.2989688E-01 Pxc 0.5120483E+01 Qxc -0.2536102E+01 3,-1 57 3 -1 1.304372 3.341763 0.168045 Rho 0.2501909E+00 |GRAD(Rho)| 0.1404181E-10 GRAD(Rho)x 0.4379546E-11 GRAD(Rho)y 0.9629667E-11 GRAD(Rho)z 0.9233713E-11 Laplacian 0.8805980E+00 (-1/4)Del**2(Rho)) -0.2201495E+00 Diamond 0.3298191E+01 Metallicity 0.7773584E+01 Ellipticity 0.1561986E-01 Gb(Abramov) 0.4319914E+00 Vb(Abramov) -0.6438334E+00 Hb(Abramov) -0.2118419E+00 Ex_ueg -0.1164342E+00 Ec_ueg -0.1514642E-01 Delta_ex -0.1076791E+00 Delta_ec 0.1942708E-01 Delta_et -0.2704157E+00 Pxc 0.7687238E+01 Qxc -0.5542729E+01 3,-1 58 3 -1 4.746239 -0.391655 -1.828506 Rho 0.3294118E+00 |GRAD(Rho)| 0.1221084E-12 GRAD(Rho)x -0.7229381E-13 GRAD(Rho)y -0.4206971E-13 GRAD(Rho)z 0.8896181E-13 Laplacian -0.1796289E+01 (-1/4)Del**2(Rho)) 0.4490724E+00 Diamond 0.6404183E+01 Metallicity -0.6027477E+01 Ellipticity 0.2016810E-02 Gb(Abramov) 0.1517473E+00 Vb(Abramov) -0.7525669E+00 Hb(Abramov) -0.6008196E+00 Ex_ueg -0.1680238E+00 Ec_ueg -0.2083961E-01 Delta_ex 0.1812596E+00 Delta_ec 0.6207575E-01 Delta_et -0.1493390E+01 Pxc 0.8062709E+01 Qxc 0.2919975E+01 3,-1 59 3 -1 1.342692 2.976047 -1.282907 Rho 0.2440634E+00 |GRAD(Rho)| 0.4914013E-13 GRAD(Rho)x -0.1763487E-13 GRAD(Rho)y -0.1408091E-13 GRAD(Rho)z 0.4365193E-13 Laplacian 0.9092548E+00 (-1/4)Del**2(Rho)) -0.2273137E+00 Diamond 0.3261450E+01 Metallicity 0.7223794E+01 Ellipticity 0.3308543E-01 Gb(Abramov) 0.4252203E+00 Vb(Abramov) -0.6231270E+00 Hb(Abramov) -0.1979066E+00 Ex_ueg -0.1126476E+00 Ec_ueg -0.1472046E-01 Delta_ex -0.1102357E+00 Delta_ec 0.1980043E-01 Delta_et -0.2735794E+00 Pxc 0.7652453E+01 Qxc -0.5567339E+01 3,-1 60 3 -1 1.690189 1.912073 -0.320875 Rho 0.1261551E+00 |GRAD(Rho)| 0.1759200E-15 GRAD(Rho)x 0.1203058E-15 GRAD(Rho)y 0.1283153E-15 GRAD(Rho)z 0.3089976E-17 Laplacian 0.5360056E+00 (-1/4)Del**2(Rho)) -0.1340014E+00 Diamond 0.9016880E+00 Metallicity 0.4079611E+01 Ellipticity 0.2322210E-01 Gb(Abramov) 0.1804465E+00 Vb(Abramov) -0.2268917E+00 Hb(Abramov) -0.4644514E-01 Ex_ueg -0.4672956E-01 Ec_ueg -0.6935065E-02 Delta_ex -0.5543495E-01 Delta_ec 0.1461844E-01 Delta_et -0.1902783E+00 Pxc 0.6738158E+01 Qxc -0.3792124E+01 3,-1 61 3 -1 -0.546628 -0.441307 1.386437 Rho 0.2198963E+00 |GRAD(Rho)| 0.3094022E-11 GRAD(Rho)x 0.2641904E-11 GRAD(Rho)y 0.1608013E-11 GRAD(Rho)z 0.8726304E-13 Laplacian 0.8906057E+00 (-1/4)Del**2(Rho)) -0.2226514E+00 Diamond 0.3085662E+01 Metallicity 0.6198562E+01 Ellipticity 0.3849535E-01 Gb(Abramov) 0.3784541E+00 Vb(Abramov) -0.5342567E+00 Hb(Abramov) -0.1558026E+00 Ex_ueg -0.9802624E-01 Ec_ueg -0.1306048E-01 Delta_ex -0.1066832E+00 Delta_ec 0.2285642E-01 Delta_et -0.3259016E+00 Pxc 0.7505559E+01 Qxc -0.4667539E+01 3,-1 62 3 -1 3.513814 -0.383757 -1.133002 Rho 0.1675002E+00 |GRAD(Rho)| 0.3322723E-12 GRAD(Rho)x -0.2196059E-12 GRAD(Rho)y -0.3626999E-13 GRAD(Rho)z 0.2467036E-12 Laplacian 0.6602353E+00 (-1/4)Del**2(Rho)) -0.1650588E+00 Diamond 0.1559377E+01 Metallicity 0.5312184E+01 Ellipticity 0.1258671E+00 Gb(Abramov) 0.2561764E+00 Vb(Abramov) -0.3472939E+00 Hb(Abramov) -0.9111755E-01 Ex_ueg -0.6819283E-01 Ec_ueg -0.9573033E-02 Delta_ex -0.7314052E-01 Delta_ec 0.1677945E-01 Delta_et -0.2278962E+00 Pxc 0.7123430E+01 Qxc -0.4358935E+01 3,-1 63 3 -1 3.508626 -0.641791 0.356828 Rho 0.2648962E+00 |GRAD(Rho)| 0.7241092E-15 GRAD(Rho)x -0.1948311E-15 GRAD(Rho)y 0.5819455E-16 GRAD(Rho)z -0.6949736E-15 Laplacian 0.9272398E+00 (-1/4)Del**2(Rho)) -0.2318099E+00 Diamond 0.3742192E+01 Metallicity 0.8119836E+01 Ellipticity 0.1069285E-01 Gb(Abramov) 0.4682498E+00 Vb(Abramov) -0.7046896E+00 Hb(Abramov) -0.2364398E+00 Ex_ueg -0.1256472E+00 Ec_ueg -0.1617708E-01 Delta_ex -0.1151999E+00 Delta_ec 0.2028593E-01 Delta_et -0.2835960E+00 Pxc 0.7766988E+01 Qxc -0.5678807E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 55 42 40 41 53 49 60 36 57 45 59 33 54 61 39 37 28 29 38 43 51 56 63 35 34 62 46 47 52 48 58 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 27 26 1.736460 1.733984 1.881412 1.734684 2.527997 1.930344 1.974631 1.861042 1.728530 1.943398 1.737263 2.182607 2.242119 1.520151 1.940625 1.933997 1.730032 1.741517 1.736064 1.907938 1.886313 2.587342 1.706749 2.110975 1.922541 1.878544 1.582816 1.597806 1.558885 0.980436 0.980470 1.736522 1.734050 1.881669 1.734728 2.528658 1.930793 1.975095 1.861453 1.728616 1.944234 1.737273 2.184118 2.243988 1.520263 1.940923 1.934272 1.730130 1.741521 1.736115 1.908466 1.886524 2.588042 1.706758 2.112329 1.923413 1.879940 1.583162 1.599080 1.559208 0.980924 0.980715 25 21 23 21 29 23 23 22 21 23 20 25 26 19 23 23 21 20 22 23 23 29 23 25 24 23 19 21 20 17 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O W O W O O O W O W O W O O P O O O O O O O O O O H H -0.7778 2.4501 -0.9811 2.4444 -0.7673 -0.9013 -0.7423 2.4009 -0.7706 2.4374 -0.6805 2.6118 -1.0101 -0.7622 2.0715 -1.0027 -1.0134 -1.0179 -0.7525 -0.7580 -0.9900 -0.7490 -0.6772 -0.7052 -1.0019 0.3205 0.3245 1.9705 2.0889 1.9329 2.1003 1.9715 1.9059 1.9722 2.1126 1.9692 2.0896 1.9847 2.0859 1.9267 1.9702 2.5655 1.9404 1.9261 1.8874 1.9722 1.9657 1.9430 1.9699 1.8645 1.8810 1.8866 0.5820 0.5836 4.7707 6.0916 5.0161 6.0870 4.7587 4.9541 4.7318 6.1041 4.7648 6.1004 4.6533 6.0693 5.0532 4.7550 7.5317 5.0275 5.0574 5.0927 4.7427 4.7565 5.0121 4.7425 4.7708 4.7926 5.0784 0.0974 0.0919 0.0367 3.3430 0.0321 3.3416 0.0372 0.0414 0.0383 3.3552 0.0367 3.3461 0.0425 3.2052 0.0301 0.0370 0.8313 0.0348 0.0299 0.0378 0.0376 0.0358 0.0349 0.0366 0.0418 0.0317 0.0370 0.0000 0.0000 0.0000 14.0265 0.0000 14.0266 0.0000 0.0000 0.0000 14.0272 0.0000 14.0265 0.0000 14.0278 0.0000 0.0000 0.0000 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 16 17 18 19 20 21 22 23 24 25 26 27 O W O W O O O W O W O W O O P O O O O O O O O O O H H -0.811423 2.450060 -0.931630 2.472292 -0.800371 -0.932573 -0.774570 2.480818 -0.806028 2.444461 -0.697797 2.538708 -0.961426 -0.796419 2.033526 -0.937211 -0.965681 -0.995106 -0.779958 -0.803840 -0.922057 -0.788248 -0.505797 -0.514483 -0.996788 0.155044 0.146497 -0.696261 1.938340 -0.687743 1.958530 -0.686038 -0.771488 -0.654569 1.960437 -0.687995 1.937096 -0.574651 1.980372 -0.714866 -0.678238 1.590236 -0.741246 -0.717043 -0.761029 -0.655429 -0.704068 -0.711152 -0.670793 -0.633985 -0.686259 -0.785362 0.439108 0.414097 -0.707331 2.074895 -0.857784 2.168054 -0.703646 -0.828873 -0.673354 2.139612 -0.681940 2.053167 -0.588385 2.179323 -0.839673 -0.683117 1.718281 -0.823436 -0.851188 -0.847045 -0.663059 -0.714528 -0.815246 -0.697516 -0.628011 -0.666651 -0.896834 0.421994 0.412292 13.92969216 0.99988154 -0.65470984 13.98087021 16.19005760 1.50946325 -7.72900114 -49.33677266 6.31361444 33.14671506 -192.0183 190.3856 -27.5930 -185.9569 -3.2664 -218.4490 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 Mar10-2024 07:06:14 Nodes: 1 Procs: 1 0 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Mar10-2024 07:06:15 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 07:06:16 Nodes: 1 Procs: 1 Mar10-2024 07:06:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 07:06:18 Nodes: 1 Procs: 1 Mar10-2024 07:06:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 07:06:20 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -7.00872355 -7.42971035 -7.76687158 -7.88771553 -7.94724495 -7.96993886 -7.99653031 -8.00018207 -8.00590318 -8.00827591 -8.01028592 -8.01203321 -8.01391206 -8.01460482 -8.01524284 -8.01568039 -8.01604438 -8.01642315 -8.01676114 -8.01709993 -8.01742987 -8.01757097 -8.01766259 -8.01773788 -8.01786421 -8.01793998 -8.01796677 -8.01798575 -8.01798423 -8.01798884 -8.01783031 -8.01780845 -8.01779799 -8.01774736 -8.01767338 -8.01773911 -8.01776499 -8.01779137 -8.01775457 -8.01767447 -8.01764933 -8.01758909 -8.01751493 -8.01754325 -8.01758285 -8.01754287 -8.01717617 -8.01736982 -8.01746740 -8.01756961 -8.01764646 -8.01769038 -8.01760676 -8.01762247 -8.01761968 -8.01766436 -8.01762888 -8.01768377 -8.01768054 -8.01773323 -8.01777245 -8.01778449 -8.01780659 -8.01777895 -8.01778878 -8.01786244 -8.01788369 -8.01789542 -8.01800974 -8.01799326 -8.01803743 -8.01817430 -8.01821604 -8.01828220 -8.01835451 -8.01838687 -8.01850580 -8.01854044 -8.01858059 -8.01880609 -8.01892349 -8.01896523 -8.01901146 -8.01920434 -8.01934430 -8.01975043 -8.02077079 -8.02352864 -8.02571335 -8.02331692 -8.02532398 -8.02623113 -8.02588168 -8.02644561 -8.02663471 -8.02692937 -8.02697309 -8.02724982 -8.02773084 -8.02782114 -8.02784871 -8.02785539 -8.02782617 -8.02781710 -8.02780989 -8.02778208 -8.02775749 -8.02772707 -8.02776719 -8.02779678 -8.02781328 -8.02785412 -8.02785316 -8.02782071 -8.02783559 -8.02783608 -8.02783284 -8.02781689 -8.02783532 -8.02785238 GEOMETRY CONVERGED