ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 11:35:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 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 Mar08-2024 11:35:55 Nodes: 1 Procs: 1 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 11:35:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 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 11:35:55 Nodes: 1 Procs: 1 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 0 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 Mar08-2024 11:35:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 11:35:58 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 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 11:35:55 Nodes: 1 Procs: 1 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 0 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 Mar08-2024 11:35:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 11:35:58 Nodes: 1 Procs: 1 Mar08-2024 11:35:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 11:36:00 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1439.027399999999 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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 Mar08-2024 11:35:59 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar08-2024 11:35:57 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar08-2024 11:35:56 1 1 Hydrogen TZP 1 1 -9.23693378 0.02365198 0.00100000 F 0.00607233 0.00066667 F 0.02365198 0.00607233 0.06039339 0.01000000 F 0.01763378 0.00666667 F Cartesian 1439.027399999999 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Ec_ueg -0.7361167E-02 Delta_ex -0.4965598E-01 Delta_ec 0.1243400E-01 Delta_et -0.1625475E+00 Pxc 0.6808045E+01 Qxc -0.3993565E+01 3,-1 33 3 -1 -0.564933 2.417768 -0.020060 Rho 0.1352406E+00 |GRAD(Rho)| 0.2289200E-13 GRAD(Rho)x 0.1075276E-13 GRAD(Rho)y 0.1994974E-13 GRAD(Rho)z -0.3229496E-14 Laplacian 0.4820532E+00 (-1/4)Del**2(Rho)) -0.1205133E+00 Diamond 0.8644954E+00 Metallicity 0.5093660E+01 Ellipticity 0.9047407E-01 Gb(Abramov) 0.1826512E+00 Vb(Abramov) -0.2447890E+00 Hb(Abramov) -0.6213786E-01 Ex_ueg -0.5126974E-01 Ec_ueg -0.7505503E-02 Delta_ex -0.5049718E-01 Delta_ec 0.1258378E-01 Delta_et -0.1650473E+00 Pxc 0.6830954E+01 Qxc -0.4012880E+01 3,-1 34 3 -1 2.615457 -1.760636 -0.597241 Rho 0.1362242E+00 |GRAD(Rho)| 0.2502442E-15 GRAD(Rho)x 0.6244327E-16 GRAD(Rho)y 0.1421525E-15 GRAD(Rho)z 0.1962541E-15 Laplacian 0.4913237E+00 (-1/4)Del**2(Rho)) -0.1228309E+00 Diamond 0.9028725E+00 Metallicity 0.5058277E+01 Ellipticity 0.1446407E+00 Gb(Abramov) 0.1854394E+00 Vb(Abramov) -0.2480479E+00 Hb(Abramov) -0.6260850E-01 Ex_ueg -0.5176753E-01 Ec_ueg -0.7567585E-02 Delta_ex -0.5171789E-01 Delta_ec 0.1308744E-01 Delta_et -0.1724144E+00 Pxc 0.6840694E+01 Qxc -0.3951719E+01 3,-1 35 3 -1 3.604450 -1.800477 0.750836 Rho 0.2328237E+00 |GRAD(Rho)| 0.2568149E-14 GRAD(Rho)x -0.2440648E-14 GRAD(Rho)y 0.5430498E-15 GRAD(Rho)z -0.5862823E-15 Laplacian 0.8317977E+00 (-1/4)Del**2(Rho)) -0.2079494E+00 Diamond 0.2846466E+01 Metallicity 0.7299742E+01 Ellipticity 0.1430193E-01 Gb(Abramov) 0.3916292E+00 Vb(Abramov) -0.5753089E+00 Hb(Abramov) -0.1836797E+00 Ex_ueg -0.1057843E+00 Ec_ueg -0.1394445E-01 Delta_ex -0.9976215E-01 Delta_ec 0.1864073E-01 Delta_et -0.2583360E+00 Pxc 0.7586125E+01 Qxc -0.5351836E+01 3,-1 36 3 -1 -3.511758 -2.274459 0.583877 Rho 0.2275629E+00 |GRAD(Rho)| 0.8758429E-15 GRAD(Rho)x -0.5311506E-15 GRAD(Rho)y -0.3210323E-15 GRAD(Rho)z 0.6179952E-15 Laplacian 0.8249894E+00 (-1/4)Del**2(Rho)) -0.2062474E+00 Diamond 0.2741787E+01 Metallicity 0.7084904E+01 Ellipticity 0.2088241E-01 Gb(Abramov) 0.3810387E+00 Vb(Abramov) -0.5558300E+00 Hb(Abramov) -0.1747913E+00 Ex_ueg -0.1026094E+00 Ec_ueg -0.1358361E-01 Delta_ex -0.9833257E-01 Delta_ec 0.1856205E-01 Delta_et -0.2567663E+00 Pxc 0.7553910E+01 Qxc -0.5297506E+01 3,-1 37 3 -1 -3.102660 -1.899347 -0.883950 Rho 0.2279357E+00 |GRAD(Rho)| 0.2245503E-15 GRAD(Rho)x 0.5564668E-16 GRAD(Rho)y -0.9721905E-16 GRAD(Rho)z 0.1946143E-15 Laplacian 0.8333932E+00 (-1/4)Del**2(Rho)) -0.2083483E+00 Diamond 0.2776906E+01 Metallicity 0.7032619E+01 Ellipticity 0.2355309E-01 Gb(Abramov) 0.3831046E+00 Vb(Abramov) -0.5578608E+00 Hb(Abramov) -0.1747563E+00 Ex_ueg -0.1028336E+00 Ec_ueg -0.1360913E-01 Delta_ex -0.9938632E-01 Delta_ec 0.1875989E-01 Delta_et -0.2595963E+00 Pxc 0.7556218E+01 Qxc -0.5297810E+01 3,-1 38 3 -1 -1.824561 1.690441 0.071459 Rho 0.1348308E+00 |GRAD(Rho)| 0.5024870E-13 GRAD(Rho)x -0.3365690E-13 GRAD(Rho)y -0.3656102E-13 GRAD(Rho)z 0.7445556E-14 Laplacian 0.4803018E+00 (-1/4)Del**2(Rho)) -0.1200755E+00 Diamond 0.8567881E+00 Metallicity 0.5086441E+01 Ellipticity 0.8686010E-01 Gb(Abramov) 0.1818431E+00 Vb(Abramov) -0.2436107E+00 Hb(Abramov) -0.6176763E-01 Ex_ueg -0.5106270E-01 Ec_ueg -0.7479656E-02 Delta_ex -0.5026031E-01 Delta_ec 0.1251788E-01 Delta_et -0.1640471E+00 Pxc 0.6826878E+01 Qxc -0.4015083E+01 3,-1 39 3 +1 -1.538935 2.575970 -0.100459 Rho 0.4821653E-01 |GRAD(Rho)| 0.3481641E-13 GRAD(Rho)x -0.3005401E-13 GRAD(Rho)y -0.1748990E-13 GRAD(Rho)z 0.1744139E-14 Laplacian 0.1775645E+00 (-1/4)Del**2(Rho)) -0.4439113E-01 Diamond 0.4159947E-01 Metallicity 0.2478850E+01 Ellipticity -0.2975848E+01 Gb(Abramov) 0.4793391E-01 Vb(Abramov) -0.5147670E-01 Hb(Abramov) -0.3542783E-02 Ex_ueg -0.1296123E-01 Ec_ueg -0.2316530E-02 Delta_ex -0.1248894E-01 Delta_ec 0.1732123E-02 Delta_et -0.1718762E-01 Pxc 0.5595107E+01 Qxc -0.7210194E+01 3,+1 40 3 -1 -0.583836 -2.657694 0.486046 Rho 0.1380723E+00 |GRAD(Rho)| 0.8978534E-16 GRAD(Rho)x 0.5318012E-16 GRAD(Rho)y -0.7064932E-16 GRAD(Rho)z -0.1555491E-16 Laplacian 0.4901284E+00 (-1/4)Del**2(Rho)) -0.1225321E+00 Diamond 0.9044368E+00 Metallicity 0.5185781E+01 Ellipticity 0.9365851E-01 Gb(Abramov) 0.1875922E+00 Vb(Abramov) -0.2526523E+00 Hb(Abramov) -0.6506009E-01 Ex_ueg -0.5270605E-01 Ec_ueg -0.7684398E-02 Delta_ex -0.5163859E-01 Delta_ec 0.1279626E-01 Delta_et -0.1685085E+00 Pxc 0.6858839E+01 Qxc -0.4035442E+01 3,-1 41 3 +1 2.977238 0.376849 0.321955 Rho 0.3663864E-01 |GRAD(Rho)| 0.3106163E-16 GRAD(Rho)x -0.2859199E-18 GRAD(Rho)y -0.2527864E-17 GRAD(Rho)z 0.3095727E-16 Laplacian 0.1315914E+00 (-1/4)Del**2(Rho)) -0.3289785E-01 Diamond 0.1868897E-01 Metallicity 0.2116498E+01 Ellipticity -0.1929180E+01 Gb(Abramov) 0.3353661E-01 Vb(Abramov) -0.3417536E-01 Hb(Abramov) -0.6387555E-03 Ex_ueg -0.8987471E-02 Ec_ueg -0.1690852E-02 Delta_ex -0.8392487E-02 Delta_ec 0.1014660E-02 Delta_et -0.9676078E-02 Pxc 0.5315350E+01 Qxc -0.8271234E+01 3,+1 42 3 -1 2.534229 -0.653106 0.885614 Rho 0.2063044E+00 |GRAD(Rho)| 0.1425347E-15 GRAD(Rho)x 0.8578750E-17 GRAD(Rho)y 0.1349290E-15 GRAD(Rho)z 0.4512992E-16 Laplacian 0.7492264E+00 (-1/4)Del**2(Rho)) -0.1873066E+00 Diamond 0.2235788E+01 Metallicity 0.6624923E+01 Ellipticity 0.4855036E-01 Gb(Abramov) 0.3316864E+00 Vb(Abramov) -0.4760662E+00 Hb(Abramov) -0.1443798E+00 Ex_ueg -0.9003188E-01 Ec_ueg -0.1214102E-01 Delta_ex -0.8721982E-01 Delta_ec 0.1759707E-01 Delta_et -0.2429214E+00 Pxc 0.7415515E+01 Qxc -0.4956498E+01 3,-1 43 3 +1 1.473154 -2.903839 -0.544851 Rho 0.1442382E-01 |GRAD(Rho)| 0.9121932E-14 GRAD(Rho)x 0.3267912E-14 GRAD(Rho)y 0.2880226E-14 GRAD(Rho)z 0.8014655E-14 Laplacian 0.6314307E-01 (-1/4)Del**2(Rho)) -0.1578577E-01 Diamond 0.3092712E-02 Metallicity 0.9327275E+00 Ellipticity -0.1414495E+01 Gb(Abramov) 0.1297781E-01 Vb(Abramov) -0.1016986E-01 Hb(Abramov) 0.2807953E-02 Ex_ueg -0.2593137E-02 Ec_ueg -0.5725862E-03 Delta_ex -0.3221969E-02 Delta_ec 0.7531022E-03 Delta_et -0.5949950E-02 Pxc 0.4528816E+01 Qxc -0.4278262E+01 3,+1 44 3 -1 2.768153 0.827237 0.675109 Rho 0.4809123E-01 |GRAD(Rho)| 0.1297892E-15 GRAD(Rho)x -0.6923033E-16 GRAD(Rho)y -0.9945395E-16 GRAD(Rho)z 0.4648983E-16 Laplacian 0.1819576E+00 (-1/4)Del**2(Rho)) -0.4548941E-01 Diamond 0.8296894E-01 Metallicity 0.2408534E+01 Ellipticity 0.7313780E-01 Gb(Abramov) 0.4858674E-01 Vb(Abramov) -0.5168406E-01 Hb(Abramov) -0.3097326E-02 Ex_ueg -0.1291634E-01 Ec_ueg -0.2309639E-02 Delta_ex -0.1462649E-01 Delta_ec 0.5057125E-02 Delta_et -0.5269331E-01 Pxc 0.5592365E+01 Qxc -0.2892255E+01 3,-1 45 3 -1 -2.446330 2.769210 -0.174285 Rho 0.1265628E+00 |GRAD(Rho)| 0.7674941E-12 GRAD(Rho)x 0.3873377E-12 GRAD(Rho)y 0.6524460E-12 GRAD(Rho)z -0.1154596E-12 Laplacian 0.4776215E+00 (-1/4)Del**2(Rho)) -0.1194054E+00 Diamond 0.7943254E+00 Metallicity 0.4602983E+01 Ellipticity 0.7432207E-01 Gb(Abramov) 0.1712071E+00 Vb(Abramov) -0.2230088E+00 Hb(Abramov) -0.5180170E-01 Ex_ueg -0.4693100E-01 Ec_ueg -0.6960541E-02 Delta_ex -0.4928147E-01 Delta_ec 0.1274266E-01 Delta_et -0.1654800E+00 Pxc 0.6742435E+01 Qxc -0.3867441E+01 3,-1 46 3 -1 0.708650 -3.093728 0.612892 Rho 0.1107234E+00 |GRAD(Rho)| 0.7512718E-13 GRAD(Rho)x -0.1863162E-13 GRAD(Rho)y -0.6499488E-13 GRAD(Rho)z 0.3275089E-13 Laplacian 0.4582403E+00 (-1/4)Del**2(Rho)) -0.1145601E+00 Diamond 0.6547255E+00 Metallicity 0.3839299E+01 Ellipticity 0.1782081E-01 Gb(Abramov) 0.1496785E+00 Vb(Abramov) -0.1847969E+00 Hb(Abramov) -0.3511838E-01 Ex_ueg -0.3926788E-01 Ec_ueg -0.5979092E-02 Delta_ex -0.4589067E-01 Delta_ec 0.1276577E-01 Delta_et -0.1621094E+00 Pxc 0.6567532E+01 Qxc -0.3594822E+01 3,-1 47 3 -1 3.493501 0.827103 -0.397872 Rho 0.1640901E+00 |GRAD(Rho)| 0.4454871E-13 GRAD(Rho)x -0.1398305E-13 GRAD(Rho)y 0.4157132E-13 GRAD(Rho)z 0.7803003E-14 Laplacian 0.6005867E+00 (-1/4)Del**2(Rho)) -0.1501467E+00 Diamond 0.1368723E+01 Metallicity 0.5642976E+01 Ellipticity 0.7398518E-01 Gb(Abramov) 0.2413101E+00 Vb(Abramov) -0.3324736E+00 Hb(Abramov) -0.9116346E-01 Ex_ueg -0.6634808E-01 Ec_ueg -0.9351504E-02 Delta_ex -0.6606067E-01 Delta_ec 0.1510376E-01 Delta_et -0.2039836E+00 Pxc 0.7094910E+01 Qxc -0.4373789E+01 3,-1 48 3 -1 3.807478 1.945865 0.761624 Rho 0.2290370E+00 |GRAD(Rho)| 0.5047890E-12 GRAD(Rho)x -0.2808423E-12 GRAD(Rho)y -0.1156045E-12 GRAD(Rho)z -0.4032061E-12 Laplacian 0.8211447E+00 (-1/4)Del**2(Rho)) -0.2052862E+00 Diamond 0.2760760E+01 Metallicity 0.7195090E+01 Ellipticity 0.2037059E-02 Gb(Abramov) 0.3830329E+00 Vb(Abramov) -0.5607796E+00 Hb(Abramov) -0.1777467E+00 Ex_ueg -0.1034966E+00 Ec_ueg -0.1368457E-01 Delta_ex -0.9809780E-01 Delta_ec 0.1854695E-01 Delta_et -0.2570767E+00 Pxc 0.7563014E+01 Qxc -0.5289159E+01 3,-1 49 3 -1 3.645717 2.282804 -0.687772 Rho 0.2288779E+00 |GRAD(Rho)| 0.2137200E-12 GRAD(Rho)x -0.9170683E-13 GRAD(Rho)y -0.1213357E-12 GRAD(Rho)z 0.1501457E-12 Laplacian 0.8634623E+00 (-1/4)Del**2(Rho)) -0.2158656E+00 Diamond 0.2870696E+01 Metallicity 0.6834543E+01 Ellipticity 0.1358439E-01 Gb(Abramov) 0.3898008E+00 Vb(Abramov) -0.5637360E+00 Hb(Abramov) -0.1739352E+00 Ex_ueg -0.1034007E+00 Ec_ueg -0.1367366E-01 Delta_ex -0.1029650E+00 Delta_ec 0.1920384E-01 Delta_et -0.2649245E+00 Pxc 0.7562034E+01 Qxc -0.5361691E+01 3,-1 50 3 -1 -0.124088 -4.297352 0.935213 Rho 0.2283801E+00 |GRAD(Rho)| 0.1017690E-13 GRAD(Rho)x 0.1215120E-15 GRAD(Rho)y 0.7454540E-14 GRAD(Rho)z -0.6927076E-14 Laplacian 0.8304321E+00 (-1/4)Del**2(Rho)) -0.2076080E+00 Diamond 0.2766743E+01 Metallicity 0.7080644E+01 Ellipticity 0.2225846E-01 Gb(Abramov) 0.3834051E+00 Vb(Abramov) -0.5592022E+00 Hb(Abramov) -0.1757971E+00 Ex_ueg -0.1031010E+00 Ec_ueg -0.1363956E-01 Delta_ex -0.9904465E-01 Delta_ec 0.1861378E-01 Delta_et -0.2573145E+00 Pxc 0.7558964E+01 Qxc -0.5321039E+01 3,-1 51 3 -1 0.262322 -3.843723 -0.533740 Rho 0.2162499E+00 |GRAD(Rho)| 0.2025215E-12 GRAD(Rho)x -0.9496979E-13 GRAD(Rho)y 0.4669352E-13 GRAD(Rho)z 0.1726714E-12 Laplacian 0.7921074E+00 (-1/4)Del**2(Rho)) -0.1980269E+00 Diamond 0.2478318E+01 Metallicity 0.6777803E+01 Ellipticity 0.1392433E-01 Gb(Abramov) 0.3557157E+00 Vb(Abramov) -0.5134046E+00 Hb(Abramov) -0.1576889E+00 Ex_ueg -0.9586489E-01 Ec_ueg -0.1281281E-01 Delta_ex -0.9319088E-01 Delta_ec 0.1811024E-01 Delta_et -0.2499103E+00 Pxc 0.7481958E+01 Qxc -0.5145756E+01 3,-1 52 3 -1 -2.367216 -2.917728 -0.131087 Rho 0.1107949E+00 |GRAD(Rho)| 0.1364092E-15 GRAD(Rho)x -0.2130796E-16 GRAD(Rho)y 0.1340548E-15 GRAD(Rho)z 0.1351865E-16 Laplacian 0.4214019E+00 (-1/4)Del**2(Rho)) -0.1053505E+00 Diamond 0.5919445E+00 Metallicity 0.4179420E+01 Ellipticity 0.6023647E-01 Gb(Abramov) 0.1436176E+00 Vb(Abramov) -0.1818848E+00 Hb(Abramov) -0.3826716E-01 Ex_ueg -0.3930169E-01 Ec_ueg -0.5983482E-02 Delta_ex -0.4204950E-01 Delta_ec 0.1145505E-01 Delta_et -0.1450817E+00 Pxc 0.6568364E+01 Qxc -0.3670825E+01 3,-1 53 3 -1 2.104800 -2.085387 0.650551 Rho 0.1669180E+00 |GRAD(Rho)| 0.4272482E-16 GRAD(Rho)x -0.3564315E-16 GRAD(Rho)y -0.1851275E-16 GRAD(Rho)z -0.1456897E-16 Laplacian 0.6952878E+00 (-1/4)Del**2(Rho)) -0.1738219E+00 Diamond 0.1599558E+01 Metallicity 0.5015188E+01 Ellipticity 0.3305630E-01 Gb(Abramov) 0.2611729E+00 Vb(Abramov) -0.3485239E+00 Hb(Abramov) -0.8735096E-01 Ex_ueg -0.6787700E-01 Ec_ueg -0.9535164E-02 Delta_ex -0.7664829E-01 Delta_ec 0.1713442E-01 Delta_et -0.2311752E+00 Pxc 0.7118597E+01 Qxc -0.4473353E+01 3,-1 54 3 -1 -1.144362 -3.696567 -0.010955 Rho 0.1605310E+00 |GRAD(Rho)| 0.4511811E-15 GRAD(Rho)x 0.4428966E-15 GRAD(Rho)y 0.6731879E-16 GRAD(Rho)z 0.5362057E-16 Laplacian 0.6006876E+00 (-1/4)Del**2(Rho)) -0.1501719E+00 Diamond 0.1338296E+01 Metallicity 0.5439547E+01 Ellipticity 0.9178200E-01 Gb(Abramov) 0.2362591E+00 Vb(Abramov) -0.3223463E+00 Hb(Abramov) -0.8608722E-01 Ex_ueg -0.6443626E-01 Ec_ueg -0.9121023E-02 Delta_ex -0.6575866E-01 Delta_ec 0.1527027E-01 Delta_et -0.2058517E+00 Pxc 0.7064587E+01 Qxc -0.4306318E+01 3,-1 55 3 -1 0.070091 3.723736 -1.036493 Rho 0.2274991E+00 |GRAD(Rho)| 0.2570611E-15 GRAD(Rho)x 0.1236262E-15 GRAD(Rho)y 0.7838782E-16 GRAD(Rho)z 0.2113110E-15 Laplacian 0.8307712E+00 (-1/4)Del**2(Rho)) -0.2076928E+00 Diamond 0.2757289E+01 Metallicity 0.7032305E+01 Ellipticity 0.2381732E-01 Gb(Abramov) 0.3818884E+00 Vb(Abramov) -0.5560840E+00 Hb(Abramov) -0.1741956E+00 Ex_ueg -0.1025710E+00 Ec_ueg -0.1357924E-01 Delta_ex -0.9899862E-01 Delta_ec 0.1866527E-01 Delta_et -0.2580738E+00 Pxc 0.7553514E+01 Qxc -0.5303894E+01 3,-1 56 3 -1 -0.026494 4.031114 0.499370 Rho 0.2265866E+00 |GRAD(Rho)| 0.1753485E-15 GRAD(Rho)x 0.3668669E-16 GRAD(Rho)y -0.4016969E-16 GRAD(Rho)z 0.1666961E-15 Laplacian 0.8281791E+00 (-1/4)Del**2(Rho)) -0.2070448E+00 Diamond 0.2734452E+01 Metallicity 0.7007224E+01 Ellipticity 0.2356460E-01 Gb(Abramov) 0.3798314E+00 Vb(Abramov) -0.5526179E+00 Hb(Abramov) -0.1727866E+00 Ex_ueg -0.1020228E+00 Ec_ueg -0.1351681E-01 Delta_ex -0.9858126E-01 Delta_ec 0.1861862E-01 Delta_et -0.2573369E+00 Pxc 0.7547846E+01 Qxc -0.5294767E+01 3,-1 57 3 -1 0.742311 2.870358 -0.017589 Rho 0.1160428E+00 |GRAD(Rho)| 0.1928388E-15 GRAD(Rho)x 0.7929584E-16 GRAD(Rho)y -0.1710261E-15 GRAD(Rho)z 0.4060845E-16 Laplacian 0.5061207E+00 (-1/4)Del**2(Rho)) -0.1265302E+00 Diamond 0.7718832E+00 Metallicity 0.3758862E+01 Ellipticity 0.2422521E-01 Gb(Abramov) 0.1636217E+00 Vb(Abramov) -0.2007132E+00 Hb(Abramov) -0.3709152E-01 Ex_ueg -0.4180320E-01 Ec_ueg -0.6306724E-02 Delta_ex -0.5134334E-01 Delta_ec 0.1411865E-01 Delta_et -0.1811189E+00 Pxc 0.6628355E+01 Qxc -0.3636561E+01 3,-1 58 3 -1 1.433938 -3.225455 -1.369799 Rho 0.4064487E-01 |GRAD(Rho)| 0.6373151E-16 GRAD(Rho)x 0.4676665E-16 GRAD(Rho)y 0.4131005E-16 GRAD(Rho)z -0.1296398E-16 Laplacian 0.1177344E+00 (-1/4)Del**2(Rho)) -0.2943359E-01 Diamond 0.6663435E-01 Metallicity 0.2812242E+01 Ellipticity 0.2866158E-01 Gb(Abramov) 0.3341813E-01 Vb(Abramov) -0.3740266E-01 Hb(Abramov) -0.3984534E-02 Ex_ueg -0.1032110E-01 Ec_ueg -0.1904688E-02 Delta_ex -0.1042926E-01 Delta_ec 0.5704121E-02 Delta_et -0.5720909E-01 Pxc 0.5418786E+01 Qxc -0.1828373E+01 3,-1 59 3 -1 -1.195043 3.498743 -0.267258 Rho 0.1460710E+00 |GRAD(Rho)| 0.2505741E-15 GRAD(Rho)x 0.2486076E-15 GRAD(Rho)y 0.1373210E-16 GRAD(Rho)z 0.2816215E-16 Laplacian 0.5443638E+00 (-1/4)Del**2(Rho)) -0.1360910E+00 Diamond 0.1084074E+01 Metallicity 0.5128582E+01 Ellipticity 0.8827121E-01 Gb(Abramov) 0.2070529E+00 Vb(Abramov) -0.2780149E+00 Hb(Abramov) -0.7096195E-01 Ex_ueg -0.5681597E-01 Ec_ueg -0.8192478E-02 Delta_ex -0.5824035E-01 Delta_ec 0.1418902E-01 Delta_et -0.1888115E+00 Pxc 0.6935138E+01 Qxc -0.4104608E+01 3,-1 60 3 -1 2.357218 2.101214 0.066260 Rho 0.1687143E+00 |GRAD(Rho)| 0.2965157E-15 GRAD(Rho)x -0.2957161E-15 GRAD(Rho)y 0.1912262E-16 GRAD(Rho)z -0.1038462E-16 Laplacian 0.7122803E+00 (-1/4)Del**2(Rho)) -0.1780701E+00 Diamond 0.1649125E+01 Metallicity 0.4983663E+01 Ellipticity 0.1740569E-01 Gb(Abramov) 0.2666202E+00 Vb(Abramov) -0.3551704E+00 Hb(Abramov) -0.8855017E-01 Ex_ueg -0.6885268E-01 Ec_ueg -0.9652071E-02 Delta_ex -0.7864022E-01 Delta_ec 0.1734179E-01 Delta_et -0.2338234E+00 Pxc 0.7133462E+01 Qxc -0.4534724E+01 3,-1 61 3 -1 3.265997 -0.652488 -0.224074 Rho 0.1081772E+00 |GRAD(Rho)| 0.3818742E-10 GRAD(Rho)x -0.2784639E-12 GRAD(Rho)y -0.3799427E-10 GRAD(Rho)z -0.3825865E-11 Laplacian 0.4069489E+00 (-1/4)Del**2(Rho)) -0.1017372E+00 Diamond 0.5607384E+00 Metallicity 0.4158784E+01 Ellipticity 0.5304382E-01 Gb(Abramov) 0.1383420E+00 Vb(Abramov) -0.1749468E+00 Hb(Abramov) -0.3660478E-01 Ex_ueg -0.3806854E-01 Ec_ueg -0.5823007E-02 Delta_ex -0.4046097E-01 Delta_ec 0.1126875E-01 Delta_et -0.1422919E+00 Pxc 0.6537608E+01 Qxc -0.3590546E+01 3,-1 62 3 -1 -3.364348 1.778211 -0.795730 Rho 0.2278586E+00 |GRAD(Rho)| 0.1400741E-11 GRAD(Rho)x 0.7139839E-12 GRAD(Rho)y 0.5688744E-13 GRAD(Rho)z 0.1203771E-11 Laplacian 0.8322128E+00 (-1/4)Del**2(Rho)) -0.2080532E+00 Diamond 0.2770272E+01 Metallicity 0.7038625E+01 Ellipticity 0.2298535E-01 Gb(Abramov) 0.3827702E+00 Vb(Abramov) -0.5574872E+00 Hb(Abramov) -0.1747170E+00 Ex_ueg -0.1027872E+00 Ec_ueg -0.1360385E-01 Delta_ex -0.9922786E-01 Delta_ec 0.1871913E-01 Delta_et -0.2589620E+00 Pxc 0.7555741E+01 Qxc -0.5300881E+01 3,-1 63 3 -1 -3.415330 2.112003 0.739353 Rho 0.2259912E+00 |GRAD(Rho)| 0.4251557E-15 GRAD(Rho)x 0.1156302E-15 GRAD(Rho)y 0.1720900E-15 GRAD(Rho)z 0.3711766E-15 Laplacian 0.8251950E+00 (-1/4)Del**2(Rho)) -0.2062987E+00 Diamond 0.2716289E+01 Metallicity 0.7001789E+01 Ellipticity 0.2322272E-01 Gb(Abramov) 0.3782759E+00 Vb(Abramov) -0.5502530E+00 Hb(Abramov) -0.1719771E+00 Ex_ueg -0.1016655E+00 Ec_ueg -0.1347610E-01 Delta_ex -0.9816077E-01 Delta_ec 0.1856873E-01 Delta_et -0.2566265E+00 Pxc 0.7544135E+01 Qxc -0.5286348E+01 3,-1 64 3 -1 1.996994 -2.647262 -1.469646 Rho 0.3166104E+00 |GRAD(Rho)| 0.3940708E-15 GRAD(Rho)x 0.4656775E-16 GRAD(Rho)y 0.3432262E-15 GRAD(Rho)z 0.1879336E-15 Laplacian -0.1565300E+01 (-1/4)Del**2(Rho)) 0.3913251E+00 Diamond 0.5460566E+01 Metallicity -0.6474766E+01 Ellipticity 0.5400587E-02 Gb(Abramov) 0.1614063E+00 Vb(Abramov) -0.7141377E+00 Hb(Abramov) -0.5527314E+00 Ex_ueg -0.1593744E+00 Ec_ueg -0.1989605E-01 Delta_ex 0.1550072E+00 Delta_ec 0.5500390E-01 Delta_et -0.1298560E+01 Pxc 0.8010353E+01 Qxc 0.2818112E+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 32 35 56 57 55 59 33 29 30 50 54 46 51 40 52 36 37 32 60 47 48 49 44 34 64 53 61 42 63 45 62 38 58 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 9 9 10 10 10 11 12 12 12 22 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 26 10 28 16 17 26 12 21 24 27 28 1.756204 1.766566 2.004611 1.764977 1.942516 1.980830 1.914796 1.953430 1.763549 1.904710 2.034813 1.785278 1.972288 2.051324 1.764914 1.764278 1.986820 1.860964 1.895625 1.762540 1.760410 2.395856 1.975154 1.000679 1.871733 2.062344 1.806455 1.767583 1.998813 1.764275 1.981849 1.750680 1.756212 1.766574 2.004754 1.764986 1.942728 1.980940 1.915061 1.953695 1.763555 1.904909 2.035105 1.785311 1.972369 2.051594 1.764928 1.764300 1.987048 1.861027 1.895896 1.762566 1.760424 2.396456 1.975747 1.000827 1.872303 2.062504 1.806574 1.767594 1.999074 1.764288 1.982012 1.755017 21 21 25 22 23 23 23 23 22 23 25 23 23 25 22 22 23 22 23 23 21 27 23 19 23 25 23 23 23 22 23 22 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 O W O W O W O W O W O W O O O O O O O O O O O O O O O H -0.8487 2.2883 -0.9918 2.3076 -0.8642 2.3022 -0.8589 2.2959 -0.8477 2.3777 -0.8671 2.2873 -0.9867 -0.8593 -0.9845 -0.9910 -0.9974 -0.8649 -0.8704 -0.8539 -0.9911 -0.8901 -0.8559 -0.8578 -0.9812 -0.9156 -0.9778 0.2968 1.9578 2.1258 1.9236 2.1249 1.9535 2.1180 1.9550 2.1208 1.8752 2.1175 1.9531 2.1213 1.9232 1.9541 1.9369 1.9326 1.9412 1.9540 1.9555 1.9544 1.9345 1.9554 1.9545 1.9539 1.9432 1.9526 1.9422 0.5484 4.8579 6.1650 5.0402 6.1547 4.8790 6.1584 4.8719 6.1522 4.9402 6.1415 4.8824 6.1638 5.0350 4.8733 5.0134 5.0279 5.0217 4.8789 4.8827 4.8672 5.0224 4.9017 4.8694 4.8719 5.0026 4.9288 5.0004 0.1548 0.0330 3.3929 0.0280 3.3849 0.0317 3.3937 0.0321 3.4036 0.0323 3.3354 0.0315 3.3999 0.0285 0.0319 0.0342 0.0305 0.0345 0.0319 0.0321 0.0323 0.0342 0.0331 0.0320 0.0320 0.0354 0.0341 0.0352 0.0000 0.0000 14.0279 0.0000 14.0279 0.0000 14.0277 0.0000 14.0275 0.0000 14.0279 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 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 28 O W O W O W O W O W O W O O O O O O O O O O O O O O O H -0.895518 2.422678 -0.991183 2.418131 -0.918176 2.416308 -0.910777 2.406132 -0.674829 2.434848 -0.921067 2.418176 -0.990674 -0.914014 -0.998358 -0.969183 -0.988906 -0.916063 -0.917447 -0.906011 -1.005303 -0.852165 -0.910681 -0.911307 -0.998033 -0.949960 -0.997757 0.021138 -0.783684 1.912256 -0.752278 1.902801 -0.822170 1.917467 -0.811518 1.913702 -0.812217 1.929891 -0.832221 1.911244 -0.714357 -0.812252 -0.848246 -0.773128 -0.814436 -0.823661 -0.822384 -0.811560 -0.859129 -0.768885 -0.798877 -0.806365 -0.772445 -0.809630 -0.732818 0.294900 -0.784360 2.041937 -0.835589 2.018474 -0.827868 2.052767 -0.810491 2.029767 -0.831412 2.034694 -0.832242 2.049358 -0.803686 -0.828454 -0.869928 -0.838945 -0.879683 -0.825016 -0.833369 -0.819500 -0.871663 -0.820280 -0.821827 -0.824629 -0.887755 -0.819087 -0.901480 0.340270 1.00627087 -2.99804590 -0.38492219 3.18575350 -68.96387414 -17.24569749 -7.70078024 -66.67851001 11.86650237 135.64238414 -189.6424 228.6220 -36.9126 -220.1084 -33.4667 -251.5080 Mar08-2024 11:35:55 Nodes: 1 Procs: 1 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 0 Mar08-2024 11:35:56 Nodes: 1 Procs: 1 Mar08-2024 11:35:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 11:35:58 Nodes: 1 Procs: 1 Mar08-2024 11:35:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 11:36:00 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -9.23693378 -9.23802589 -9.23909138 -9.23942723 -9.24012339 -9.24052030 -9.24068037 -9.24098723 -9.24120462 -9.24133036 -9.24142767 -9.24150535 -9.24167754 -9.24178827 -9.24192925 -9.24204792 -9.24214401 -9.24231643 -9.24251629 -9.24252098 -9.24259608 -9.24268393 -9.24273661 -9.24274880 GEOMETRY CONVERGED