ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 12:05:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 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 May03-2024 12:05:29 Nodes: 1 Procs: 1 May03-2024 12:05:29 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 12:05:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.03 0.65 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 May03-2024 12:05:29 Nodes: 1 Procs: 1 May03-2024 12:05:29 Nodes: 1 Procs: 1 0 May03-2024 12:05:30 Nodes: 1 Procs: 1 May03-2024 12:05:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 12:05:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 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 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 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 May03-2024 12:05:29 Nodes: 1 Procs: 1 May03-2024 12:05:29 Nodes: 1 Procs: 1 0 May03-2024 12:05:30 Nodes: 1 Procs: 1 May03-2024 12:05:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 12:05:31 Nodes: 1 Procs: 1 May03-2024 12:05:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 12:05:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 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 May03-2024 12:05:29 Nodes: 1 Procs: 1 May03-2024 12:05:29 Nodes: 1 Procs: 1 0 May03-2024 12:05:30 Nodes: 1 Procs: 1 May03-2024 12:05:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 12:05:31 Nodes: 1 Procs: 1 May03-2024 12:05:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 12:05:33 Nodes: 1 Procs: 1 May03-2024 12:05:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 12:05:36 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 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 May03-2024 12:05:29 Nodes: 1 Procs: 1 May03-2024 12:05:29 Nodes: 1 Procs: 1 0 May03-2024 12:05:30 Nodes: 1 Procs: 1 May03-2024 12:05:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 12:05:31 Nodes: 1 Procs: 1 May03-2024 12:05:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 12:05:33 Nodes: 1 Procs: 1 May03-2024 12:05:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 May03-2024 12:05:36 Nodes: 1 Procs: 1 May03-2024 12:05:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 12:05:37 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 784.7017610000003 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1308.243958 2734.404951 919.823666 83.098237 353.637697 193.578088 241.105003 187.921995 132.519233 1618.308363 1338.392603 844.218694 46.910309 61.396172 82.503715 935.702612 814.475925 1248.736324 543.771670 107.938101 198.711378 745.706258 336.409057 682.927808 912.214136 599.095743 331.985286 547.553936 541.677153 943.254094 1800.120855 875.555173 270.653597 415.580502 122.227569 9529.660078 6874.598828 4635.749474 6683.731048 1434.098453 1481.388590 555.261841 2103.893304 638.092710 515.977328 522.443249 1737.322089 1650.794279 1011.249868 3026.138142 8.632986 1.287428 5.816942 3.536322 5.206530 4.595931 3.376032 47.980120 46.567369 30.328650 1.806565 2.541373 3.514714 43.591476 38.482282 63.002775 29.815589 6.417313 13.598035 51.725898 23.939584 53.091335 76.302011 51.021627 31.213172 53.437996 62.960807 112.497402 218.780068 109.774918 34.292278 54.107310 18.641065 1593.475000 1200.357142 854.750970 1253.810589 279.347389 290.432549 117.420620 451.387970 138.432316 115.642234 120.458252 446.082188 476.912861 331.608219 2074.099809 1.000000 298.150000 9361.7306 9474.1529 11604.7485 1 NOSYM 298.15 45.863 35.286 73.103 154.252 0.889 0.889 44.892 46.669 2.981 2.981 63.974 69.936 784.7017610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6;4/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOTaWOTaO1O1O1O1O1O1O1P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.8759,.1368,-1.3861;1.1492,1.5606,-1.5119;-.7318,1.7813,-1.0456;-1.0802,-1.5734,-1.1286;.7657,-1.8266,-1.4496;1.9808,-.2082,-1.1777;-1.6779,-2.5011,.233;2.9659,-.3964,-2.6827;3.1845,-.2422,.1568;-1.3504,2.8444,-2.3641;-.9408,2.7646,.4812;-1.7482,-2.4086,-2.5309;.0569,-.0828,.2981;-.0968,-.0366,1.9392;.8424,-1.0275,2.6043;-1.5744,-.0965,2.3024;.4719,1.4748,2.2673;-.0744,2.0856,1.6495;/R:/0/N:8,9,10,11,7,12,2,5,1,6,3,4;17,13,15,16,14/E:(1,2,3,4)(5,6)(8,9)(10,11);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4,11.4;2.1,3.1,4.1,5.4 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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 -6.247 -6.117 -6.068 -6.006 -5.850 -5.678 -5.428 -5.179 -5.155 -4.889 -1.696 -1.498 -0.640 -0.516 -0.389 -0.046 0.027 0.299 0.479 0.682 A A A A A A A A A A A A A A A A A A A A 0.00000000018841 0.00019601887409 0.00014295970703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 8 8 8 8 8 8 73 73 74 15 1 -1.875941 0.136782 -1.386144 1.149198 1.560622 -1.511869 0.765653 -1.826630 -1.449572 -1.677938 -2.501074 0.232955 2.965893 -0.396393 -2.682678 3.184491 -0.242200 0.156830 -1.350369 2.844438 -2.364148 -0.940760 2.764635 0.481187 -1.748244 -2.408612 -2.530905 0.056906 -0.082810 0.298074 0.842411 -1.027513 2.604267 -1.574422 -0.096519 2.302447 0.471944 1.474797 2.267268 -0.731795 1.781285 -1.045581 1.980783 -0.208225 -1.177661 -1.080235 -1.573367 -1.128551 -0.096808 -0.036575 1.939248 -0.074367 2.085559 1.649533 1 3 -3 -1.875941 0.136782 -1.386144 Rho 0.3188987E+03 3,-3 2 3 -3 1.149198 1.560622 -1.511869 Rho 0.3188455E+03 3,-3 3 3 -3 0.765653 -1.826630 -1.449572 Rho 0.3189022E+03 3,-3 4 3 -3 -1.677938 -2.501074 0.232955 Rho 0.3192668E+03 3,-3 5 3 -3 2.965893 -0.396393 -2.682678 Rho 0.3190771E+03 3,-3 6 3 -3 3.184491 -0.242200 0.156830 Rho 0.3191079E+03 3,-3 7 3 -3 -1.350369 2.844438 -2.364148 Rho 0.3190928E+03 3,-3 8 3 -3 -0.940760 2.764635 0.481187 Rho 0.3190401E+03 3,-3 9 3 -3 -1.748244 -2.408612 -2.530905 Rho 0.3192175E+03 3,-3 10 3 -3 0.056906 -0.082810 0.298074 Rho 0.3187262E+03 3,-3 11 3 -3 0.842411 -1.027513 2.604267 Rho 0.3188752E+03 3,-3 12 3 -3 -1.574422 -0.096519 2.302447 Rho 0.3188829E+03 3,-3 13 3 -3 0.471944 1.474797 2.267268 Rho 0.3186986E+03 3,-3 14 3 -3 -0.731795 1.781285 -1.045581 Rho 0.3882648E+07 3,-3 15 3 -3 1.980783 -0.208225 -1.177661 Rho 0.3882647E+07 3,-3 16 3 -3 -1.080235 -1.573367 -1.128551 Rho 0.4361416E+07 3,-3 17 3 -3 -0.096808 -0.036575 1.939248 Rho 0.2439678E+04 3,-3 18 3 -3 -0.074367 2.085559 1.649533 Rho 0.4165791E+00 3,-3 19 3 -1 -1.494450 -0.656291 -1.255755 Rho 0.1581651E+00 |GRAD(Rho)| 0.1831000E-15 GRAD(Rho)x -0.9619584E-16 GRAD(Rho)y 0.1519509E-15 GRAD(Rho)z -0.3439293E-16 Laplacian 0.5989953E+00 (-1/4)Del**2(Rho)) -0.1497488E+00 Diamond 0.1291443E+01 Metallicity 0.5321582E+01 Ellipticity 0.4488899E-01 Gb(Abramov) 0.2326493E+00 Vb(Abramov) -0.3155498E+00 Hb(Abramov) -0.8290049E-01 Ex_ueg -0.6317315E-01 Ec_ueg -0.8968228E-02 Delta_ex -0.6515255E-01 Delta_ec 0.1496096E-01 Delta_et -0.2004935E+00 Pxc 0.7044105E+01 Qxc -0.4354838E+01 3,-1 20 3 +1 -0.794110 0.335768 -0.596876 Rho 0.2865200E-01 |GRAD(Rho)| 0.1464594E-16 GRAD(Rho)x 0.4198095E-18 GRAD(Rho)y 0.1181919E-16 GRAD(Rho)z 0.8639094E-17 Laplacian 0.1065030E+00 (-1/4)Del**2(Rho)) -0.2662575E-01 Diamond 0.1310223E-01 Metallicity 0.1735840E+01 Ellipticity -0.2225940E+01 Gb(Abramov) 0.2545350E-01 Vb(Abramov) -0.2428126E-01 Hb(Abramov) 0.1172242E-02 Ex_ueg -0.6475278E-02 Ec_ueg -0.1274288E-02 Delta_ex -0.6535188E-02 Delta_ec 0.1208296E-02 Delta_et -0.1110008E-01 Pxc 0.5081487E+01 Qxc -0.5408600E+01 3,+1 21 3 -1 -0.699423 -0.058219 2.083675 Rho 0.2179483E+00 |GRAD(Rho)| 0.2589192E-15 GRAD(Rho)x 0.2579593E-15 GRAD(Rho)y 0.1877178E-16 GRAD(Rho)z -0.1198992E-16 Laplacian 0.9028027E+00 (-1/4)Del**2(Rho)) -0.2257007E+00 Diamond 0.2977504E+01 Metallicity 0.6024800E+01 Ellipticity 0.1570428E-01 Gb(Abramov) 0.3771007E+00 Vb(Abramov) -0.5285007E+00 Hb(Abramov) -0.1514000E+00 Ex_ueg -0.9687006E-01 Ec_ueg -0.1292808E-01 Delta_ex -0.1071922E+00 Delta_ec 0.2195874E-01 Delta_et -0.3084578E+00 Pxc 0.7493000E+01 Qxc -0.4881528E+01 3,-1 22 3 -1 -1.323236 0.904132 -1.217138 Rho 0.1111415E+00 |GRAD(Rho)| 0.7527050E-16 GRAD(Rho)x 0.4315125E-16 GRAD(Rho)y -0.4109126E-16 GRAD(Rho)z -0.4599050E-16 Laplacian 0.4624447E+00 (-1/4)Del**2(Rho)) -0.1156112E+00 Diamond 0.6636673E+00 Metallicity 0.3828368E+01 Ellipticity 0.5362391E-01 Gb(Abramov) 0.1508411E+00 Vb(Abramov) -0.1860711E+00 Hb(Abramov) -0.3522996E-01 Ex_ueg -0.3946571E-01 Ec_ueg -0.6004770E-02 Delta_ex -0.4635167E-01 Delta_ec 0.1287007E-01 Delta_et -0.1635476E+00 Pxc 0.6572394E+01 Qxc -0.3601509E+01 3,-1 23 3 -1 -0.092470 -1.697091 -1.290829 Rho 0.1633900E+00 |GRAD(Rho)| 0.2481077E-10 GRAD(Rho)x 0.1815943E-10 GRAD(Rho)y 0.1677814E-10 GRAD(Rho)z 0.2074410E-11 Laplacian 0.6171151E+00 (-1/4)Del**2(Rho)) -0.1542788E+00 Diamond 0.1384195E+01 Metallicity 0.5452840E+01 Ellipticity 0.4317621E-01 Gb(Abramov) 0.2430621E+00 Vb(Abramov) -0.3318454E+00 Hb(Abramov) -0.8878333E-01 Ex_ueg -0.6597089E-01 Ec_ueg -0.9306105E-02 Delta_ex -0.6767350E-01 Delta_ec 0.1529835E-01 Delta_et -0.2058874E+00 Pxc 0.7088990E+01 Qxc -0.4423582E+01 3,-1 24 3 +1 -0.268706 1.348444 0.786768 Rho 0.1303275E-01 |GRAD(Rho)| 0.2425950E-16 GRAD(Rho)x -0.3736287E-17 GRAD(Rho)y 0.1880458E-16 GRAD(Rho)z 0.1486443E-16 Laplacian 0.5259697E-01 (-1/4)Del**2(Rho)) -0.1314924E-01 Diamond 0.2075243E-02 Metallicity 0.9456116E+00 Ellipticity -0.1382125E+01 Gb(Abramov) 0.1083851E-01 Vb(Abramov) -0.8527773E-02 Hb(Abramov) 0.2310735E-02 Ex_ueg -0.2265166E-02 Ec_ueg -0.5074520E-03 Delta_ex -0.2568665E-02 Delta_ec 0.5509221E-03 Delta_et -0.4311517E-02 Pxc 0.4463803E+01 Qxc -0.4662482E+01 3,+1 25 3 -1 -1.404407 -2.075935 -0.391751 Rho 0.2347883E+00 |GRAD(Rho)| 0.2391367E-15 GRAD(Rho)x 0.6743738E-16 GRAD(Rho)y 0.3594130E-16 GRAD(Rho)z 0.2265983E-15 Laplacian 0.8435378E+00 (-1/4)Del**2(Rho)) -0.2108845E+00 Diamond 0.2918492E+01 Metallicity 0.7299659E+01 Ellipticity 0.4049936E-02 Gb(Abramov) 0.3971537E+00 Vb(Abramov) -0.5834230E+00 Hb(Abramov) -0.1862693E+00 Ex_ueg -0.1069761E+00 Ec_ueg -0.1407958E-01 Delta_ex -0.1014054E+00 Delta_ec 0.1888212E-01 Delta_et -0.2618817E+00 Pxc 0.7597961E+01 Qxc -0.5370446E+01 3,-1 26 3 -1 -1.440465 -2.023675 -1.885522 Rho 0.2271882E+00 |GRAD(Rho)| 0.4722344E-15 GRAD(Rho)x 0.1618172E-15 GRAD(Rho)y 0.1598656E-15 GRAD(Rho)z 0.4138400E-15 Laplacian 0.8590485E+00 (-1/4)Del**2(Rho)) -0.2147621E+00 Diamond 0.2817136E+01 Metallicity 0.6785342E+01 Ellipticity 0.1984369E-01 Gb(Abramov) 0.3860471E+00 Vb(Abramov) -0.5573322E+00 Hb(Abramov) -0.1712850E+00 Ex_ueg -0.1023841E+00 Ec_ueg -0.1355797E-01 Delta_ex -0.1021641E+00 Delta_ec 0.1900845E-01 Delta_et -0.2615689E+00 Pxc 0.7551585E+01 Qxc -0.5374665E+01 3,-1 27 3 -1 -0.331216 0.826903 -0.332932 Rho 0.4460590E-01 |GRAD(Rho)| 0.1607124E-12 GRAD(Rho)x 0.1198216E-12 GRAD(Rho)y 0.4511317E-13 GRAD(Rho)z 0.9713930E-13 Laplacian 0.1784477E+00 (-1/4)Del**2(Rho)) -0.4461192E-01 Diamond 0.7966050E-01 Metallicity 0.2166487E+01 Ellipticity 0.2397894E-01 Gb(Abramov) 0.4584981E-01 Vb(Abramov) -0.4708769E-01 Hb(Abramov) -0.1237884E-02 Ex_ueg -0.1168355E-01 Ec_ueg -0.2118952E-02 Delta_ex -0.1438461E-01 Delta_ec 0.5518975E-02 Delta_et -0.5651063E-01 Pxc 0.5513834E+01 Qxc -0.2606392E+01 3,-1 28 3 -1 0.267461 1.653185 -1.285061 Rho 0.1377581E+00 |GRAD(Rho)| 0.3135310E-14 GRAD(Rho)x 0.2385597E-14 GRAD(Rho)y -0.1590704E-14 GRAD(Rho)z -0.1268367E-14 Laplacian 0.5547205E+00 (-1/4)Del**2(Rho)) -0.1386801E+00 Diamond 0.1026077E+01 Metallicity 0.4564579E+01 Ellipticity 0.3970519E-01 Gb(Abramov) 0.1979562E+00 Vb(Abramov) -0.2572322E+00 Hb(Abramov) -0.5927602E-01 Ex_ueg -0.5254618E-01 Ec_ueg -0.7664521E-02 Delta_ex -0.5847007E-01 Delta_ec 0.1459512E-01 Delta_et -0.1923400E+00 Pxc 0.6855768E+01 Qxc -0.4006138E+01 3,-1 29 3 -1 -0.348281 2.282447 1.262719 Rho 0.5942828E-01 |GRAD(Rho)| 0.1192340E-15 GRAD(Rho)x 0.7171815E-16 GRAD(Rho)y 0.2027416E-17 GRAD(Rho)z 0.9523202E-16 Laplacian 0.1348361E+00 (-1/4)Del**2(Rho)) -0.3370903E-01 Diamond 0.1423255E+00 Metallicity 0.4625182E+01 Ellipticity 0.2401936E-01 Gb(Abramov) 0.4845775E-01 Vb(Abramov) -0.6320648E-01 Hb(Abramov) -0.1474872E-01 Ex_ueg -0.1712810E-01 Ec_ueg -0.2942304E-02 Delta_ex -0.1350820E-01 Delta_ec 0.7427670E-02 Delta_et -0.8341100E-01 Pxc 0.5821323E+01 Qxc -0.1818632E+01 3,-1 30 3 +1 0.646887 0.619244 -0.643557 Rho 0.2594329E-01 |GRAD(Rho)| 0.2896931E-16 GRAD(Rho)x 0.6150584E-17 GRAD(Rho)y 0.1665389E-16 GRAD(Rho)z -0.2289190E-16 Laplacian 0.9112651E-01 (-1/4)Del**2(Rho)) -0.2278163E-01 Diamond 0.1186874E-01 Metallicity 0.1719268E+01 Ellipticity -0.6232766E+01 Gb(Abramov) 0.2171571E-01 Vb(Abramov) -0.2064978E-01 Hb(Abramov) 0.1065921E-02 Ex_ueg -0.5672204E-02 Ec_ueg -0.1136324E-02 Delta_ex -0.5654404E-02 Delta_ec 0.1422112E-02 Delta_et -0.1269265E-01 Pxc 0.4991714E+01 Qxc -0.3976060E+01 3,+1 31 3 -1 2.509840 -0.309516 -1.985890 Rho 0.2024510E+00 |GRAD(Rho)| 0.7878741E-15 GRAD(Rho)x -0.5804818E-15 GRAD(Rho)y 0.2505862E-16 GRAD(Rho)z 0.5321264E-15 Laplacian 0.7711302E+00 (-1/4)Del**2(Rho)) -0.1927826E+00 Diamond 0.2215115E+01 Metallicity 0.6237616E+01 Ellipticity 0.2421102E-01 Gb(Abramov) 0.3289390E+00 Vb(Abramov) -0.4650954E+00 Hb(Abramov) -0.1361564E+00 Ex_ueg -0.8779671E-01 Ec_ueg -0.1188220E-01 Delta_ex -0.8910812E-01 Delta_ec 0.1779440E-01 Delta_et -0.2438442E+00 Pxc 0.7388925E+01 Qxc -0.5007649E+01 3,-1 32 3 -1 2.630184 -0.226647 -0.460455 Rho 0.2093211E+00 |GRAD(Rho)| 0.3465270E-15 GRAD(Rho)x -0.1245748E-15 GRAD(Rho)y 0.1016778E-16 GRAD(Rho)z -0.3232007E-15 Laplacian 0.7643579E+00 (-1/4)Del**2(Rho)) -0.1910895E+00 Diamond 0.2302815E+01 Metallicity 0.6652803E+01 Ellipticity 0.5958361E-02 Gb(Abramov) 0.3392731E+00 Vb(Abramov) -0.4874567E+00 Hb(Abramov) -0.1481836E+00 Ex_ueg -0.9179147E-01 Ec_ueg -0.1234421E-01 Delta_ex -0.8919584E-01 Delta_ec 0.1767217E-01 Delta_et -0.2434724E+00 Pxc 0.7435996E+01 Qxc -0.5047250E+01 3,-1 33 3 -1 0.289317 -0.438975 2.207573 Rho 0.2196425E+00 |GRAD(Rho)| 0.3669877E-15 GRAD(Rho)x 0.7441188E-16 GRAD(Rho)y 0.3549080E-15 GRAD(Rho)z -0.5641969E-16 Laplacian 0.9205454E+00 (-1/4)Del**2(Rho)) -0.2301363E+00 Diamond 0.3084171E+01 Metallicity 0.5985429E+01 Ellipticity 0.1984465E-01 Gb(Abramov) 0.3830017E+00 Vb(Abramov) -0.5358670E+00 Hb(Abramov) -0.1528653E+00 Ex_ueg -0.9787541E-01 Ec_ueg -0.1304322E-01 Delta_ex -0.1096335E+00 Delta_ec 0.2255396E-01 Delta_et -0.3178007E+00 Pxc 0.7503929E+01 Qxc -0.4860944E+01 3,-1 34 3 -1 0.998579 -0.141131 -0.395329 Rho 0.4337986E-01 |GRAD(Rho)| 0.1215568E-15 GRAD(Rho)x -0.1029475E-15 GRAD(Rho)y 0.5356954E-18 GRAD(Rho)z 0.6463412E-16 Laplacian 0.1783641E+00 (-1/4)Del**2(Rho)) -0.4459102E-01 Diamond 0.7769238E-01 Metallicity 0.2069122E+01 Ellipticity 0.1642946E-01 Gb(Abramov) 0.4510472E-01 Vb(Abramov) -0.4561842E-01 Hb(Abramov) -0.5136998E-03 Ex_ueg -0.1125734E-01 Ec_ueg -0.2052344E-02 Delta_ex -0.1433259E-01 Delta_ec 0.5613052E-02 Delta_et -0.5706109E-01 Pxc 0.5485114E+01 Qxc -0.2553440E+01 3,-1 35 3 +1 0.672209 -0.727298 -0.647422 Rho 0.2798526E-01 |GRAD(Rho)| 0.2311545E-16 GRAD(Rho)x -0.1865059E-16 GRAD(Rho)y -0.4778126E-17 GRAD(Rho)z 0.1279254E-16 Laplacian 0.1059998E+00 (-1/4)Del**2(Rho)) -0.2649995E-01 Diamond 0.1237890E-01 Metallicity 0.1676964E+01 Ellipticity -0.2059456E+01 Gb(Abramov) 0.2507321E-01 Vb(Abramov) -0.2364647E-01 Hb(Abramov) 0.1426741E-02 Ex_ueg -0.6275152E-02 Ec_ueg -0.1240161E-02 Delta_ex -0.6438550E-02 Delta_ec 0.1162317E-02 Delta_et -0.1063794E-01 Pxc 0.5059950E+01 Qxc -0.5539411E+01 3,+1 36 3 -1 0.123447 0.574291 2.058901 Rho 0.1695496E+00 |GRAD(Rho)| 0.6260246E-13 GRAD(Rho)x -0.3705582E-13 GRAD(Rho)y -0.5045365E-13 GRAD(Rho)z -0.6033197E-15 Laplacian 0.3826315E+00 (-1/4)Del**2(Rho)) -0.9565788E-01 Diamond 0.1042582E+01 Metallicity 0.9353920E+01 Ellipticity 0.6274518E-01 Gb(Abramov) 0.2129013E+00 Vb(Abramov) -0.3301447E+00 Hb(Abramov) -0.1172434E+00 Ex_ueg -0.6930757E-01 Ec_ueg -0.9706499E-02 Delta_ex -0.4357815E-01 Delta_ec 0.1159104E-01 Delta_et -0.1627282E+00 Pxc 0.7140326E+01 Qxc -0.3759640E+01 3,-1 37 3 -1 -0.841803 2.306796 -0.224684 Rho 0.1933479E+00 |GRAD(Rho)| 0.3692803E-16 GRAD(Rho)x 0.3644275E-16 GRAD(Rho)y 0.5421011E-17 GRAD(Rho)z 0.2493665E-17 Laplacian 0.7168450E+00 (-1/4)Del**2(Rho)) -0.1792112E+00 Diamond 0.1966147E+01 Metallicity 0.6214701E+01 Ellipticity 0.2784341E-01 Gb(Abramov) 0.3050982E+00 Vb(Abramov) -0.4309852E+00 Hb(Abramov) -0.1258870E+00 Ex_ueg -0.8257291E-01 Ec_ueg -0.1127409E-01 Delta_ex -0.8199323E-01 Delta_ec 0.1697652E-01 Delta_et -0.2325376E+00 Pxc 0.7324129E+01 Qxc -0.4829803E+01 3,-1 38 3 -1 -1.064217 2.352415 -1.753675 Rho 0.2052561E+00 |GRAD(Rho)| 0.1394390E-12 GRAD(Rho)x 0.5008762E-13 GRAD(Rho)y -0.8256682E-13 GRAD(Rho)z 0.1005842E-12 Laplacian 0.7835463E+00 (-1/4)Del**2(Rho)) -0.1958866E+00 Diamond 0.2282921E+01 Metallicity 0.6281192E+01 Ellipticity 0.1763212E-01 Gb(Abramov) 0.3356579E+00 Vb(Abramov) -0.4754292E+00 Hb(Abramov) -0.1397713E+00 Ex_ueg -0.8942244E-01 Ec_ueg -0.1207053E-01 Delta_ex -0.9082748E-01 Delta_ec 0.1794885E-01 Delta_et -0.2459782E+00 Pxc 0.7408330E+01 Qxc -0.5060350E+01 3,-1 39 3 -1 -0.499818 -0.806951 -0.377835 Rho 0.5365541E-01 |GRAD(Rho)| 0.8224416E-12 GRAD(Rho)x -0.3918917E-12 GRAD(Rho)y -0.5177061E-12 GRAD(Rho)z -0.5047886E-12 Laplacian 0.2034431E+00 (-1/4)Del**2(Rho)) -0.5086078E-01 Diamond 0.1090086E+00 Metallicity 0.2585390E+01 Ellipticity 0.3159305E-01 Gb(Abramov) 0.5582301E-01 Vb(Abramov) -0.6078524E-01 Hb(Abramov) -0.4962228E-02 Ex_ueg -0.1494639E-01 Ec_ueg -0.2617906E-02 Delta_ex -0.1687013E-01 Delta_ec 0.5743040E-02 Delta_et -0.6156920E-01 Pxc 0.5709294E+01 Qxc -0.2937491E+01 3,-1 40 3 -1 1.326844 -1.052263 -1.312639 Rho 0.1079595E+00 |GRAD(Rho)| 0.1635760E-14 GRAD(Rho)x -0.1440295E-14 GRAD(Rho)y -0.7274319E-15 GRAD(Rho)z 0.2685247E-15 Laplacian 0.4534245E+00 (-1/4)Del**2(Rho)) -0.1133561E+00 Diamond 0.6287266E+00 Metallicity 0.3719999E+01 Ellipticity 0.5576139E-01 Gb(Abramov) 0.1458515E+00 Vb(Abramov) -0.1783469E+00 Hb(Abramov) -0.3249540E-01 Ex_ueg -0.3796640E-01 Ec_ueg -0.5809681E-02 Delta_ex -0.4514488E-01 Delta_ec 0.1271205E-01 Delta_et -0.1606621E+00 Pxc 0.6535023E+01 Qxc -0.3551346E+01 3,-1 41 3 -1 -0.035275 -0.054309 1.279664 Rho 0.1641630E+00 |GRAD(Rho)| 0.3192807E-16 GRAD(Rho)x 0.1467201E-16 GRAD(Rho)y -0.2173532E-17 GRAD(Rho)z -0.2827383E-16 Laplacian 0.3993818E+00 (-1/4)Del**2(Rho)) -0.9984545E-01 Diamond 0.9920418E+00 Metallicity 0.8492139E+01 Ellipticity 0.1362165E-01 Gb(Abramov) 0.2078806E+00 Vb(Abramov) -0.3159157E+00 Hb(Abramov) -0.1080351E+00 Ex_ueg -0.6638738E-01 Ec_ueg -0.9356232E-02 Delta_ex -0.4465299E-01 Delta_ec 0.1132587E-01 Delta_et -0.1562926E+00 Pxc 0.7095525E+01 Qxc -0.3942565E+01 3,-1 42 3 -1 1.529751 0.725129 -1.345144 Rho 0.1263369E+00 |GRAD(Rho)| 0.3587924E-09 GRAD(Rho)x 0.1536405E-09 GRAD(Rho)y -0.3191741E-09 GRAD(Rho)z 0.5704827E-10 Laplacian 0.5172336E+00 (-1/4)Del**2(Rho)) -0.1293084E+00 Diamond 0.8609341E+00 Metallicity 0.4237830E+01 Ellipticity 0.4242699E-01 Gb(Abramov) 0.1775368E+00 Vb(Abramov) -0.2257651E+00 Hb(Abramov) -0.4822837E-01 Ex_ueg -0.4681935E-01 Ec_ueg -0.6946423E-02 Delta_ex -0.5337809E-01 Delta_ec 0.1386289E-01 Delta_et -0.1800753E+00 Pxc 0.6740066E+01 Qxc -0.3850431E+01 3,-1 43 3 -1 0.045886 1.946901 1.787123 Rho 0.2924981E+00 |GRAD(Rho)| 0.5628340E-12 GRAD(Rho)x 0.2051613E-13 GRAD(Rho)y 0.3152275E-12 GRAD(Rho)z 0.4658248E-12 Laplacian -0.1381359E+01 (-1/4)Del**2(Rho)) 0.3453397E+00 Diamond 0.4612325E+01 Metallicity -0.6429519E+01 Ellipticity 0.1196935E-01 Gb(Abramov) 0.1398349E+00 Vb(Abramov) -0.6250094E+00 Hb(Abramov) -0.4851746E+00 Ex_ueg -0.1434000E+00 Ec_ueg -0.1814365E-01 Delta_ex 0.1316349E+00 Delta_ec 0.5024986E-01 Delta_et -0.1142492E+01 Pxc 0.7903590E+01 Qxc 0.2619608E+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 19 28 42 38 37 27 23 25 26 39 40 31 32 34 29 41 33 21 36 43 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 18 2.032102 1.903710 1.950449 1.982940 1.803204 1.828022 2.429467 1.890635 1.752594 1.763651 2.355867 2.041987 1.808570 1.797480 2.427926 1.605245 1.649006 1.518664 1.522777 1.647824 1.026199 2.032596 1.904055 1.950764 1.983309 1.803215 1.828068 2.430431 1.890962 1.752623 1.763660 2.356708 2.042483 1.808589 1.797525 2.429308 1.609263 1.649008 1.518749 1.522872 1.648172 1.026290 24 23 23 23 22 22 27 23 21 21 27 24 22 23 27 21 20 21 19 20 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O Ta W O Ta O O O O O O O P O O O H -1.0220 -1.0555 2.0908 2.2884 -1.0171 2.0380 -0.8354 -0.9705 -0.9585 -0.9601 -0.9906 -0.8502 -1.0847 1.7695 -0.9663 -0.9529 -0.8096 0.2867 1.9379 1.9324 2.1332 2.1304 1.9383 2.1347 1.9586 1.9375 1.9392 1.9399 1.9370 1.9526 1.8845 2.6684 1.8978 1.8943 1.8565 0.5460 5.0529 5.0940 6.1069 6.1440 5.0467 6.1178 4.8429 5.0080 4.9929 4.9945 5.0253 4.8659 5.1653 7.7478 5.0336 5.0239 4.9130 0.1673 0.0312 0.0291 2.6383 3.4102 0.0321 2.6790 0.0339 0.0250 0.0265 0.0257 0.0283 0.0317 0.0349 0.8142 0.0348 0.0347 0.0401 0.0000 0.0000 0.0000 14.0308 14.0270 0.0000 14.0304 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 O O Ta W O Ta O O O O O O O P O O O H -1.013190 -1.054752 2.241992 2.387675 -1.007898 2.229158 -0.893942 -1.068472 -1.045425 -1.054500 -0.945974 -0.914504 -1.073844 1.969174 -1.048791 -1.051335 -0.676490 0.021117 -0.834888 -0.880599 1.815302 1.921422 -0.839468 1.824278 -0.770920 -0.998262 -0.947670 -0.972617 -0.901242 -0.812864 -0.745690 1.638991 -0.985551 -1.007395 -0.800137 0.297310 -0.849748 -0.923879 1.885887 1.961081 -0.871739 1.874177 -0.755006 -1.002859 -0.928781 -0.983020 -1.008126 -0.815285 -0.815595 1.573834 -0.963541 -0.991027 -0.951816 0.565445 -3.97130723 -1.53493945 2.44813235 4.91128010 0.47248176 7.54375472 8.39518336 15.10194890 8.30965806 -15.57443066 -116.5236 132.8055 1.8288 -149.9467 -26.1357 -157.9717 May03-2024 12:05:29 Nodes: 1 Procs: 1 May03-2024 12:05:29 Nodes: 1 Procs: 1 0 May03-2024 12:05:30 Nodes: 1 Procs: 1 May03-2024 12:05:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 12:05:31 Nodes: 1 Procs: 1 May03-2024 12:05:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 12:05:33 Nodes: 1 Procs: 1 May03-2024 12:05:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 May03-2024 12:05:36 Nodes: 1 Procs: 1 May03-2024 12:05:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 May03-2024 12:05:37 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -5.51912407 -5.71997581 -5.78571914 -5.79468121 -5.80091685 -5.80245609 -5.80433609 -5.80486267 -5.80505171 -5.80519972 -5.80528969 -5.80530966 -5.80532911 -5.80534242 -5.80534504 -5.80535499 GEOMETRY CONVERGED