ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 04:20:05 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 Apr24-2024 04:20:05 Nodes: 1 Procs: 1 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 04:20:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.04 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 Apr24-2024 04:20:05 Nodes: 1 Procs: 1 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 0 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 04:20:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 Apr24-2024 04:20:05 Nodes: 1 Procs: 1 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 0 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Apr24-2024 04:20:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 04:20:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.02 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 Apr24-2024 04:20:05 Nodes: 1 Procs: 1 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 0 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Apr24-2024 04:20:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 04:20:10 Nodes: 1 Procs: 1 Apr24-2024 04:20:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 04:20:12 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) 0.44 0.04 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 Apr24-2024 04:20:05 Nodes: 1 Procs: 1 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 0 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Apr24-2024 04:20:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 04:20:10 Nodes: 1 Procs: 1 Apr24-2024 04:20:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 04:20:12 Nodes: 1 Procs: 1 Apr24-2024 04:20:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 04:20:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 787.5938610000003 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Rho 0.3188988E+03 3,-3 4 3 -3 -1.682508 -2.433918 0.248438 Rho 0.3193598E+03 3,-3 5 3 -3 3.044355 -0.439134 -2.689788 Rho 0.3193477E+03 3,-3 6 3 -3 3.060076 -0.243248 0.059986 Rho 0.3193577E+03 3,-3 7 3 -3 -1.318251 2.896154 -2.269915 Rho 0.3192556E+03 3,-3 8 3 -3 -0.893978 2.800774 0.532327 Rho 0.3187364E+03 3,-3 9 3 -3 -1.726524 -2.476499 -2.498809 Rho 0.3193398E+03 3,-3 10 3 -3 0.065640 -0.020023 0.454602 Rho 0.3187345E+03 3,-3 11 3 -3 1.147763 -1.009071 2.468401 Rho 0.3186835E+03 3,-3 12 3 -3 -1.337256 -0.474371 2.565942 Rho 0.3186992E+03 3,-3 13 3 -3 0.322256 1.498629 2.523644 Rho 0.3189795E+03 3,-3 14 3 -3 -0.723237 1.771028 -1.061101 Rho 0.3882647E+07 3,-3 15 3 -3 -1.084378 -1.595115 -1.147271 Rho 0.4361415E+07 3,-3 16 3 -3 2.002547 -0.253427 -1.315250 Rho 0.4361415E+07 3,-3 17 3 -3 0.073648 0.097113 2.014701 Rho 0.2439642E+04 3,-3 18 3 -3 -0.449543 2.404923 1.355870 Rho 0.4185446E+00 3,-3 19 3 -3 1.135594 -1.136169 3.440893 Rho 0.4558620E+00 3,-3 20 3 -3 -1.779579 0.218476 3.099368 Rho 0.4562098E+00 3,-3 21 3 -1 -1.484980 -1.375913 1.356484 Rho 0.6560669E-02 |GRAD(Rho)| 0.4891537E-17 GRAD(Rho)x -0.7629649E-18 GRAD(Rho)y 0.4101334E-17 GRAD(Rho)z 0.2554228E-17 Laplacian 0.2799501E-01 (-1/4)Del**2(Rho)) -0.6998754E-02 Diamond 0.1364526E-02 Metallicity 0.5659517E+00 Ellipticity 0.3889960E+00 Gb(Abramov) 0.5325995E-02 Vb(Abramov) -0.3653237E-02 Hb(Abramov) 0.1672758E-02 Ex_ueg -0.9070877E-03 Ec_ueg -0.2146809E-03 Delta_ex -0.1742182E-02 Delta_ec 0.1370429E-02 Delta_et -0.7883587E-02 Pxc 0.4225284E+01 Qxc -0.1271268E+01 3,-1 22 3 -1 -0.493047 -0.783181 -0.310925 Rho 0.3525054E-01 |GRAD(Rho)| 0.4656012E-13 GRAD(Rho)x 0.2105753E-13 GRAD(Rho)y 0.2897963E-13 GRAD(Rho)z 0.2974233E-13 Laplacian 0.1342949E+00 (-1/4)Del**2(Rho)) -0.3357372E-01 Diamond 0.4042982E-01 Metallicity 0.1944599E+01 Ellipticity 0.6798253E-01 Gb(Abramov) 0.3326372E-01 Vb(Abramov) -0.3295371E-01 Hb(Abramov) 0.3100026E-03 Ex_ueg -0.8536361E-02 Ec_ueg -0.1617483E-02 Delta_ex -0.1000399E-01 Delta_ec 0.3778261E-02 Delta_et -0.3627351E-01 Pxc 0.5277560E+01 Qxc -0.2647777E+01 3,-1 23 3 -1 0.069247 0.044835 1.383233 Rho 0.1978812E+00 |GRAD(Rho)| 0.4020281E-12 GRAD(Rho)x -0.2120486E-13 GRAD(Rho)y -0.4516806E-13 GRAD(Rho)z -0.3989196E-12 Laplacian 0.6854207E+00 (-1/4)Del**2(Rho)) -0.1713552E+00 Diamond 0.2132169E+01 Metallicity 0.6755591E+01 Ellipticity 0.1193174E-01 Gb(Abramov) 0.3071710E+00 Vb(Abramov) -0.4429869E+00 Hb(Abramov) -0.1358159E+00 Ex_ueg -0.8516431E-01 Ec_ueg -0.1157635E-01 Delta_ex -0.8023362E-01 Delta_ec 0.1857829E-01 Delta_et -0.2633234E+00 Pxc 0.7356752E+01 Qxc -0.4318675E+01 3,-1 24 3 -1 -0.318516 0.854891 -0.253165 Rho 0.3939870E-01 |GRAD(Rho)| 0.5702458E-15 GRAD(Rho)x -0.2726536E-15 GRAD(Rho)y -0.4861359E-15 GRAD(Rho)z -0.1204667E-15 Laplacian 0.1603819E+00 (-1/4)Del**2(Rho)) -0.4009548E-01 Diamond 0.6137294E-01 Metallicity 0.1960022E+01 Ellipticity 0.3375387E-01 Gb(Abramov) 0.3982832E-01 Vb(Abramov) -0.3956117E-01 Hb(Abramov) 0.2671542E-03 Ex_ueg -0.9901347E-02 Ec_ueg -0.1837852E-02 Delta_ex -0.1259130E-01 Delta_ec 0.5058397E-02 Delta_et -0.5009512E-01 Pxc 0.5387456E+01 Qxc -0.2489188E+01 3,-1 25 3 -1 -1.433004 -2.073453 -1.878089 Rho 0.2444358E+00 |GRAD(Rho)| 0.9315837E-14 GRAD(Rho)x -0.9081169E-14 GRAD(Rho)y -0.1112283E-14 GRAD(Rho)z -0.1754998E-14 Laplacian 0.8890532E+00 (-1/4)Del**2(Rho)) -0.2222633E+00 Diamond 0.3200526E+01 Metallicity 0.7406733E+01 Ellipticity 0.2081306E-01 Gb(Abramov) 0.4225497E+00 Vb(Abramov) -0.6228361E+00 Hb(Abramov) -0.2002864E+00 Ex_ueg -0.1128768E+00 Ec_ueg -0.1474628E-01 Delta_ex -0.1078591E+00 Delta_ec 0.1940432E-01 Delta_et -0.2683569E+00 Pxc 0.7654594E+01 Qxc -0.5558510E+01 3,-1 26 3 -1 -1.409802 -2.051162 -0.390792 Rho 0.2464628E+00 |GRAD(Rho)| 0.6467567E-15 GRAD(Rho)x -0.5656283E-15 GRAD(Rho)y 0.2731105E-15 GRAD(Rho)z -0.1541735E-15 Laplacian 0.8723963E+00 (-1/4)Del**2(Rho)) -0.2180991E+00 Diamond 0.3205640E+01 Metallicity 0.7652762E+01 Ellipticity 0.2211022E-02 Gb(Abramov) 0.4235761E+00 Vb(Abramov) -0.6290532E+00 Hb(Abramov) -0.2054770E+00 Ex_ueg -0.1141266E+00 Ec_ueg -0.1488701E-01 Delta_ex -0.1062408E+00 Delta_ec 0.1930263E-01 Delta_et -0.2684265E+00 Pxc 0.7666186E+01 Qxc -0.5503954E+01 3,-1 27 3 -1 -0.069750 -1.667006 -1.279997 Rho 0.1442626E+00 |GRAD(Rho)| 0.1740490E-14 GRAD(Rho)x -0.1730685E-14 GRAD(Rho)y 0.7345470E-17 GRAD(Rho)z 0.1843449E-15 Laplacian 0.5807531E+00 (-1/4)Del**2(Rho)) -0.1451883E+00 Diamond 0.1119376E+01 Metallicity 0.4708450E+01 Ellipticity 0.2983528E-01 Gb(Abramov) 0.2107275E+00 Vb(Abramov) -0.2762667E+00 Hb(Abramov) -0.6553921E-01 Ex_ueg -0.5588005E-01 Ec_ueg -0.8077257E-02 Delta_ex -0.6173549E-01 Delta_ec 0.1480910E-01 Delta_et -0.1958969E+00 Pxc 0.6918197E+01 Qxc -0.4168753E+01 3,-1 28 3 +1 -1.199794 -1.164487 1.142748 Rho 0.6107987E-02 |GRAD(Rho)| 0.6370440E-17 GRAD(Rho)x 0.8061636E-18 GRAD(Rho)y 0.6117272E-17 GRAD(Rho)z -0.1584799E-17 Laplacian 0.2693485E-01 (-1/4)Del**2(Rho)) -0.6733714E-02 Diamond 0.6986675E-03 Metallicity 0.5221501E+00 Ellipticity -0.1746769E+01 Gb(Abramov) 0.5075144E-02 Vb(Abramov) -0.3416574E-02 Hb(Abramov) 0.1658570E-02 Ex_ueg -0.8246111E-03 Ec_ueg -0.1949012E-03 Delta_ex -0.1304874E-02 Delta_ec 0.6913265E-03 Delta_et -0.4048263E-02 Pxc 0.4230918E+01 Qxc -0.1887492E+01 3,+1 29 3 -1 1.000276 -0.129693 -0.401062 Rho 0.2778839E-01 |GRAD(Rho)| 0.3398395E-16 GRAD(Rho)x -0.2948384E-16 GRAD(Rho)y 0.9864493E-18 GRAD(Rho)z 0.1687126E-16 Laplacian 0.1024202E+00 (-1/4)Del**2(Rho)) -0.2560506E-01 Diamond 0.2138849E-01 Metallicity 0.1715272E+01 Ellipticity 0.1145324E+00 Gb(Abramov) 0.2438998E-01 Vb(Abramov) -0.2317490E-01 Hb(Abramov) 0.1215079E-02 Ex_ueg -0.6216361E-02 Ec_ueg -0.1230105E-02 Delta_ex -0.7108943E-02 Delta_ec 0.2730428E-02 Delta_et -0.2457625E-01 Pxc 0.5053523E+01 Qxc -0.2603600E+01 3,-1 30 3 +1 1.816337 -0.472809 1.112636 Rho 0.5212542E-02 |GRAD(Rho)| 0.6562353E-17 GRAD(Rho)x 0.5668735E-17 GRAD(Rho)y -0.3331635E-18 GRAD(Rho)z -0.3289213E-17 Laplacian 0.2267242E-01 (-1/4)Del**2(Rho)) -0.5668106E-02 Diamond 0.5555774E-03 Metallicity 0.4762823E+00 Ellipticity -0.2211411E+01 Gb(Abramov) 0.4228674E-02 Vb(Abramov) -0.2789241E-02 Hb(Abramov) 0.1439432E-02 Ex_ueg -0.6674997E-03 Ec_ueg -0.1560708E-03 Delta_ex -0.1133223E-02 Delta_ec 0.7083208E-03 Delta_et -0.3897409E-02 Pxc 0.4276904E+01 Qxc -0.1599873E+01 3,+1 31 3 +1 0.696191 0.502737 -0.593565 Rho 0.2225746E-01 |GRAD(Rho)| 0.2399151E-16 GRAD(Rho)x 0.1941166E-16 GRAD(Rho)y -0.1591438E-17 GRAD(Rho)z -0.1400883E-16 Laplacian 0.8077822E-01 (-1/4)Del**2(Rho)) -0.2019456E-01 Diamond 0.8887723E-02 Metallicity 0.1502375E+01 Ellipticity -0.4585701E+01 Gb(Abramov) 0.1851967E-01 Vb(Abramov) -0.1684478E-01 Hb(Abramov) 0.1674887E-02 Ex_ueg -0.4624015E-02 Ec_ueg -0.9516482E-03 Delta_ex -0.4856293E-02 Delta_ec 0.1344448E-02 Delta_et -0.1154036E-01 Pxc 0.4858954E+01 Qxc -0.3612109E+01 3,+1 32 3 +1 0.645875 -0.659837 -0.540916 Rho 0.2288475E-01 |GRAD(Rho)| 0.6246635E-14 GRAD(Rho)x 0.4878765E-14 GRAD(Rho)y -0.1144463E-15 GRAD(Rho)z -0.3899360E-14 Laplacian 0.8525679E-01 (-1/4)Del**2(Rho)) -0.2131420E-01 Diamond 0.9280477E-02 Metallicity 0.1490943E+01 Ellipticity -0.3253156E+01 Gb(Abramov) 0.1950584E-01 Vb(Abramov) -0.1769748E-01 Hb(Abramov) 0.1808357E-02 Ex_ueg -0.4798585E-02 Ec_ueg -0.9828156E-03 Delta_ex -0.5106681E-02 Delta_ec 0.1317394E-02 Delta_et -0.1141614E-01 Pxc 0.4882488E+01 Qxc -0.3876351E+01 3,+1 33 3 -1 2.016850 -0.570414 1.233815 Rho 0.5299832E-02 |GRAD(Rho)| 0.2304544E-16 GRAD(Rho)x -0.1490657E-16 GRAD(Rho)y -0.5325518E-17 GRAD(Rho)z 0.1674889E-16 Laplacian 0.2232419E-01 (-1/4)Del**2(Rho)) -0.5581048E-02 Diamond 0.7912173E-03 Metallicity 0.4972875E+00 Ellipticity 0.8057412E+00 Gb(Abramov) 0.4183263E-02 Vb(Abramov) -0.2785478E-02 Hb(Abramov) 0.1397785E-02 Ex_ueg -0.6824453E-03 Ec_ueg -0.1598385E-03 Delta_ex -0.1318611E-02 Delta_ec 0.1053052E-02 Delta_et -0.5679228E-02 Pxc 0.4269592E+01 Qxc -0.1252181E+01 3,-1 34 3 -1 1.361519 -1.045996 -1.358095 Rho 0.1491012E+00 |GRAD(Rho)| 0.5345467E-09 GRAD(Rho)x -0.3352705E-09 GRAD(Rho)y -0.4157498E-09 GRAD(Rho)z -0.2204437E-10 Laplacian 0.5998871E+00 (-1/4)Del**2(Rho)) -0.1499718E+00 Diamond 0.1201995E+01 Metallicity 0.4815918E+01 Ellipticity 0.3171619E-01 Gb(Abramov) 0.2203565E+00 Vb(Abramov) -0.2907412E+00 Hb(Abramov) -0.7038470E-01 Ex_ueg -0.5839290E-01 Ec_ueg -0.8386005E-02 Delta_ex -0.6427763E-01 Delta_ec 0.1515481E-01 Delta_et -0.2013690E+00 Pxc 0.6963137E+01 Qxc -0.4241402E+01 3,-1 35 3 +1 -0.774844 0.241477 -0.496358 Rho 0.2549927E-01 |GRAD(Rho)| 0.1818956E-14 GRAD(Rho)x -0.3444357E-15 GRAD(Rho)y -0.1666619E-14 GRAD(Rho)z -0.6421407E-15 Laplacian 0.9775325E-01 (-1/4)Del**2(Rho)) -0.2443831E-01 Diamond 0.1292529E-01 Metallicity 0.1557262E+01 Ellipticity -0.4545843E+01 Gb(Abramov) 0.2263502E-01 Vb(Abramov) -0.2083172E-01 Hb(Abramov) 0.1803296E-02 Ex_ueg -0.5543135E-02 Ec_ueg -0.1113884E-02 Delta_ex -0.6089450E-02 Delta_ec 0.1618648E-02 Delta_et -0.1436602E-01 Pxc 0.4976400E+01 Qxc -0.3762059E+01 3,+1 36 3 +1 -0.320909 1.397355 0.896368 Rho 0.1316169E-01 |GRAD(Rho)| 0.1393617E-14 GRAD(Rho)x 0.5404963E-15 GRAD(Rho)y -0.1401147E-15 GRAD(Rho)z 0.1276871E-14 Laplacian 0.5475846E-01 (-1/4)Del**2(Rho)) -0.1368961E-01 Diamond 0.2839504E-02 Metallicity 0.9233105E+00 Ellipticity -0.1694211E+01 Gb(Abramov) 0.1123304E-01 Vb(Abramov) -0.8776460E-02 Hb(Abramov) 0.2456577E-02 Ex_ueg -0.2295094E-02 Ec_ueg -0.5134586E-03 Delta_ex -0.2847348E-02 Delta_ec 0.8698020E-03 Delta_et -0.6554588E-02 Pxc 0.4469871E+01 Qxc -0.3273559E+01 3,+1 37 3 -1 1.134211 -1.104078 3.224922 Rho 0.3321949E+00 |GRAD(Rho)| 0.2609334E-15 GRAD(Rho)x -0.1504726E-15 GRAD(Rho)y 0.2114974E-15 GRAD(Rho)z -0.2670356E-16 Laplacian -0.1776105E+01 (-1/4)Del**2(Rho)) 0.4440262E+00 Diamond 0.6422422E+01 Metallicity -0.6182053E+01 Ellipticity 0.1038250E-01 Gb(Abramov) 0.1614815E+00 Vb(Abramov) -0.7669892E+00 Hb(Abramov) -0.6055077E+00 Ex_ueg -0.1699191E+00 Ec_ueg -0.2104596E-01 Delta_ex 0.1797235E+00 Delta_ec 0.6154036E-01 Delta_et -0.1485013E+01 Pxc 0.8073716E+01 Qxc 0.2920416E+01 3,-1 38 3 -1 0.498559 -0.345820 2.217809 Rho 0.1838844E+00 |GRAD(Rho)| 0.1124442E-15 GRAD(Rho)x -0.8309918E-16 GRAD(Rho)y 0.7107206E-16 GRAD(Rho)z 0.2621043E-16 Laplacian 0.5030319E+00 (-1/4)Del**2(Rho)) -0.1257580E+00 Diamond 0.1519730E+01 Metallicity 0.8145648E+01 Ellipticity 0.8284819E-01 Gb(Abramov) 0.2545687E+00 Vb(Abramov) -0.3833794E+00 Hb(Abramov) -0.1288107E+00 Ex_ueg -0.7722859E-01 Ec_ueg -0.1064685E-01 Delta_ex -0.5848630E-01 Delta_ec 0.1506646E-01 Delta_et -0.2146229E+00 Pxc 0.7253654E+01 Qxc -0.3881886E+01 3,-1 39 3 -1 -1.283909 0.899419 -1.222536 Rho 0.1263747E+00 |GRAD(Rho)| 0.1347703E-15 GRAD(Rho)x 0.8098990E-16 GRAD(Rho)y 0.9378349E-16 GRAD(Rho)z 0.5299377E-16 Laplacian 0.5257946E+00 (-1/4)Del**2(Rho)) -0.1314487E+00 Diamond 0.8831446E+00 Metallicity 0.4170906E+01 Ellipticity 0.3235375E-01 Gb(Abramov) 0.1790091E+00 Vb(Abramov) -0.2265696E+00 Hb(Abramov) -0.4756045E-01 Ex_ueg -0.4683801E-01 Ec_ueg -0.6948783E-02 Delta_ex -0.5436119E-01 Delta_ec 0.1426225E-01 Delta_et -0.1855733E+00 Pxc 0.6740463E+01 Qxc -0.3811544E+01 3,-1 40 3 -1 2.568825 -0.353993 -2.058792 Rho 0.2457850E+00 |GRAD(Rho)| 0.3462923E-15 GRAD(Rho)x -0.1177444E-15 GRAD(Rho)y 0.4567202E-16 GRAD(Rho)z 0.3224417E-15 Laplacian 0.8834344E+00 (-1/4)Del**2(Rho)) -0.2208586E+00 Diamond 0.3210852E+01 Metallicity 0.7522541E+01 Ellipticity 0.1917588E-01 Gb(Abramov) 0.4241420E+00 Vb(Abramov) -0.6274255E+00 Hb(Abramov) -0.2032834E+00 Ex_ueg -0.1137083E+00 Ec_ueg -0.1483993E-01 Delta_ex -0.1073807E+00 Delta_ec 0.1933641E-01 Delta_et -0.2678517E+00 Pxc 0.7662322E+01 Qxc -0.5553290E+01 3,-1 41 3 -1 2.577540 -0.248075 -0.569974 Rho 0.2464057E+00 |GRAD(Rho)| 0.4668728E-15 GRAD(Rho)x -0.1492946E-15 GRAD(Rho)y 0.1959187E-17 GRAD(Rho)z -0.4423545E-15 Laplacian 0.8731907E+00 (-1/4)Del**2(Rho)) -0.2182977E+00 Diamond 0.3206368E+01 Metallicity 0.7642852E+01 Ellipticity 0.4264347E-02 Gb(Abramov) 0.4236012E+00 Vb(Abramov) -0.6289048E+00 Hb(Abramov) -0.2053036E+00 Ex_ueg -0.1140914E+00 Ec_ueg -0.1488305E-01 Delta_ex -0.1063244E+00 Delta_ec 0.1930964E-01 Delta_et -0.2684682E+00 Pxc 0.7665861E+01 Qxc -0.5506287E+01 3,-1 42 3 -1 -1.044484 2.378175 -1.712550 Rho 0.2334241E+00 |GRAD(Rho)| 0.5933472E-15 GRAD(Rho)x 0.2931683E-15 GRAD(Rho)y -0.2486076E-15 GRAD(Rho)z 0.4520039E-15 Laplacian 0.8622250E+00 (-1/4)Del**2(Rho)) -0.2155563E+00 Diamond 0.2923849E+01 Metallicity 0.7072430E+01 Ellipticity 0.3720205E-02 Gb(Abramov) 0.3977886E+00 Vb(Abramov) -0.5800209E+00 Hb(Abramov) -0.1822323E+00 Ex_ueg -0.1061482E+00 Ec_ueg -0.1398572E-01 Delta_ex -0.1032825E+00 Delta_ec 0.1895406E-01 Delta_et -0.2612073E+00 Pxc 0.7589753E+01 Qxc -0.5449094E+01 3,-1 43 3 -1 -0.800750 2.300382 -0.200803 Rho 0.1579439E+00 |GRAD(Rho)| 0.7074340E-15 GRAD(Rho)x -0.7930261E-16 GRAD(Rho)y 0.3459147E-15 GRAD(Rho)z 0.6119779E-15 Laplacian 0.6026853E+00 (-1/4)Del**2(Rho)) -0.1506713E+00 Diamond 0.1331782E+01 Metallicity 0.5276681E+01 Ellipticity 0.1146643E+00 Gb(Abramov) 0.2329550E+00 Vb(Abramov) -0.3152386E+00 Hb(Abramov) -0.8228365E-01 Ex_ueg -0.6305541E-01 Ec_ueg -0.8953965E-02 Delta_ex -0.6585262E-01 Delta_ec 0.1563230E-01 Delta_et -0.2108818E+00 Pxc 0.7042178E+01 Qxc -0.4212599E+01 3,-1 44 3 -1 0.258520 1.561950 -1.337313 Rho 0.1312456E+00 |GRAD(Rho)| 0.5362853E-15 GRAD(Rho)x 0.5261091E-15 GRAD(Rho)y -0.6484207E-16 GRAD(Rho)z -0.8128128E-16 Laplacian 0.5481523E+00 (-1/4)Del**2(Rho)) -0.1370381E+00 Diamond 0.9692415E+00 Metallicity 0.4261081E+01 Ellipticity 0.2380744E-01 Gb(Abramov) 0.1886804E+00 Vb(Abramov) -0.2403228E+00 Hb(Abramov) -0.5164235E-01 Ex_ueg -0.4926040E-01 Ec_ueg -0.7254001E-02 Delta_ex -0.5725649E-01 Delta_ec 0.1485874E-01 Delta_et -0.1947983E+00 Pxc 0.6790791E+01 Qxc -0.3853388E+01 3,-1 45 3 -1 -0.206885 2.081877 1.715057 Rho 0.5070576E-01 |GRAD(Rho)| 0.4672148E-16 GRAD(Rho)x 0.4001586E-16 GRAD(Rho)y -0.2397849E-16 GRAD(Rho)z -0.2580618E-17 Laplacian 0.1270346E+00 (-1/4)Del**2(Rho)) -0.3175865E-01 Diamond 0.1041588E+00 Metallicity 0.3768078E+01 Ellipticity 0.1940788E-01 Gb(Abramov) 0.4111728E-01 Vb(Abramov) -0.5047591E-01 Hb(Abramov) -0.9358630E-02 Ex_ueg -0.1386101E-01 Ec_ueg -0.2453923E-02 Delta_ex -0.1212311E-01 Delta_ec 0.6694216E-02 Delta_et -0.7171078E-01 Pxc 0.5648510E+01 Qxc -0.1810983E+01 3,-1 46 3 -1 1.525754 0.626395 -1.456822 Rho 0.1584064E+00 |GRAD(Rho)| 0.5276950E-12 GRAD(Rho)x 0.4811689E-12 GRAD(Rho)y -0.1295248E-12 GRAD(Rho)z -0.1736716E-12 Laplacian 0.6264258E+00 (-1/4)Del**2(Rho)) -0.1566065E+00 Diamond 0.1352614E+01 Metallicity 0.5101501E+01 Ellipticity 0.1844309E-01 Gb(Abramov) 0.2375590E+00 Vb(Abramov) -0.3185115E+00 Hb(Abramov) -0.8095251E-01 Ex_ueg -0.6330169E-01 Ec_ueg -0.8983797E-02 Delta_ex -0.6815777E-01 Delta_ec 0.1563270E-01 Delta_et -0.2095184E+00 Pxc 0.7046206E+01 Qxc -0.4359948E+01 3,-1 47 3 -1 -0.495520 -0.118036 2.243814 Rho 0.1800761E+00 |GRAD(Rho)| 0.1208501E-15 GRAD(Rho)x -0.7424189E-16 GRAD(Rho)y -0.5796807E-16 GRAD(Rho)z -0.7571387E-16 Laplacian 0.4687075E+00 (-1/4)Del**2(Rho)) -0.1171769E+00 Diamond 0.1362975E+01 Metallicity 0.8442505E+01 Ellipticity 0.1082627E+00 Gb(Abramov) 0.2429956E+00 Vb(Abramov) -0.3688144E+00 Hb(Abramov) -0.1258188E+00 Ex_ueg -0.7510343E-01 Ec_ueg -0.1039588E-01 Delta_ex -0.5408139E-01 Delta_ec 0.1385901E-01 Delta_et -0.1961622E+00 Pxc 0.7224347E+01 Qxc -0.3902255E+01 3,-1 48 3 -1 0.174020 0.668992 2.221669 Rho 0.2242077E+00 |GRAD(Rho)| 0.5461712E-16 GRAD(Rho)x -0.1197891E-16 GRAD(Rho)y -0.2851131E-16 GRAD(Rho)z -0.4501823E-16 Laplacian 0.9586045E+00 (-1/4)Del**2(Rho)) -0.2396511E+00 Diamond 0.3251410E+01 Metallicity 0.5948279E+01 Ellipticity 0.1171779E-01 Gb(Abramov) 0.3973527E+00 Vb(Abramov) -0.5550543E+00 Hb(Abramov) -0.1577016E+00 Ex_ueg -0.1005972E+00 Ec_ueg -0.1335427E-01 Delta_ex -0.1145304E+00 Delta_ec 0.2293026E-01 Delta_et -0.3220737E+00 Pxc 0.7532958E+01 Qxc -0.4994726E+01 3,-1 49 3 -1 -1.457846 -0.661917 -1.263014 Rho 0.1584401E+00 |GRAD(Rho)| 0.1934164E-13 GRAD(Rho)x 0.9949723E-14 GRAD(Rho)y -0.1639257E-13 GRAD(Rho)z 0.2526991E-14 Laplacian 0.6181525E+00 (-1/4)Del**2(Rho)) -0.1545381E+00 Diamond 0.1333683E+01 Metallicity 0.5171612E+01 Ellipticity 0.2436340E-01 Gb(Abramov) 0.2362273E+00 Vb(Abramov) -0.3179165E+00 Hb(Abramov) -0.8168918E-01 Ex_ueg -0.6331965E-01 Ec_ueg -0.8985972E-02 Delta_ex -0.6724811E-01 Delta_ec 0.1540213E-01 Delta_et -0.2063755E+00 Pxc 0.7046500E+01 Qxc -0.4366157E+01 3,-1 50 3 -1 -1.677493 0.067879 2.979872 Rho 0.3333948E+00 |GRAD(Rho)| 0.5177147E-15 GRAD(Rho)x -0.2331530E-15 GRAD(Rho)y -0.3598658E-15 GRAD(Rho)z -0.2901117E-15 Laplacian -0.1791666E+01 (-1/4)Del**2(Rho)) 0.4479165E+00 Diamond 0.6478515E+01 Metallicity -0.6165298E+01 Ellipticity 0.1411094E-01 Gb(Abramov) 0.1616454E+00 Vb(Abramov) -0.7712074E+00 Hb(Abramov) -0.6095620E+00 Ex_ueg -0.1707380E+00 Ec_ueg -0.2113507E-01 Delta_ex 0.1816508E+00 Delta_ec 0.6190729E-01 Delta_et -0.1496727E+01 Pxc 0.8078421E+01 Qxc 0.2934239E+01 3,-1 51 3 -1 -0.548151 2.489551 1.170804 Rho 0.2979658E+00 |GRAD(Rho)| 0.6447548E-14 GRAD(Rho)x -0.3627369E-14 GRAD(Rho)y 0.5078966E-14 GRAD(Rho)z 0.1617769E-14 Laplacian -0.1463570E+01 (-1/4)Del**2(Rho)) 0.3658925E+00 Diamond 0.4873583E+01 Metallicity -0.6258598E+01 Ellipticity 0.3190869E-02 Gb(Abramov) 0.1377340E+00 Vb(Abramov) -0.6413605E+00 Hb(Abramov) -0.5036265E+00 Ex_ueg -0.1469852E+00 Ec_ueg -0.1853820E-01 Delta_ex 0.1409968E+00 Delta_ec 0.5234976E-01 Delta_et -0.1202251E+01 Pxc 0.7928776E+01 Qxc 0.2693361E+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 39 49 44 46 42 43 24 27 26 25 22 34 40 41 29 21 33 51 23 38 47 48 37 50 45 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 9 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 16 15 18 14 15 16 17 19 20 18 1.978626 1.898166 1.961906 1.896137 1.755329 1.904874 2.475389 1.930140 1.734749 1.736618 2.523777 1.917672 1.734706 1.734861 2.634096 3.054479 3.169209 1.016092 1.564512 1.607237 1.618985 1.511646 0.980838 0.979913 1.667554 1.979208 1.898528 1.962424 1.896468 1.755330 1.905850 2.476524 1.930608 1.734799 1.736654 2.524405 1.918115 1.734752 1.734907 2.634711 3.064199 3.181671 1.016213 1.564575 1.608067 1.619487 1.511672 0.981218 0.980286 1.672187 23 23 23 23 20 23 29 23 21 21 29 23 21 21 29 33 35 16 20 21 21 20 19 18 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Ta W O W O O O O O O O P O O O H H H -0.9929 -0.9957 2.2979 2.3621 -0.9873 2.3804 -0.7652 -0.7652 -0.7685 -0.8354 -0.8159 -0.7668 -1.0272 1.9855 -0.6947 -0.7035 -0.8682 0.2911 0.3355 0.3339 1.9431 1.9435 2.1029 2.1084 1.9444 2.1001 1.9706 1.9690 1.9712 1.9586 1.8795 1.9674 1.8813 2.6324 1.8668 1.8670 1.9081 0.5435 0.5751 0.5748 5.0164 5.0184 6.0620 6.1260 5.0072 6.1243 4.7574 4.7595 4.7602 4.8446 4.9051 4.7630 5.1106 7.5691 4.7853 4.7941 4.9177 0.1653 0.0894 0.0914 0.0333 0.0338 2.5063 3.3772 0.0357 3.3689 0.0372 0.0367 0.0371 0.0322 0.0313 0.0363 0.0353 0.8131 0.0425 0.0424 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 14.0309 14.0263 0.0000 14.0262 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 O O Ta W O W O O O O O O O P O O O H H H -0.953371 -0.949812 2.333970 2.416884 -0.934674 2.418600 -0.802207 -0.804749 -0.805730 -0.890432 -0.640749 -0.809566 -1.032940 2.027993 -0.517848 -0.525186 -0.842588 0.043520 0.138736 0.130149 -0.770357 -0.765337 1.877949 1.929338 -0.743610 1.931157 -0.667120 -0.678997 -0.673909 -0.767972 -0.756278 -0.687596 -0.801978 1.572109 -0.659887 -0.657927 -0.796305 0.309740 0.408193 0.398787 -0.818933 -0.826725 1.894492 1.979236 -0.777928 1.977169 -0.673155 -0.672769 -0.676695 -0.728488 -0.979806 -0.691621 -0.843235 1.692977 -0.653467 -0.626564 -0.963329 0.651218 0.380955 0.356669 -1.21747740 -1.68277095 8.69934634 8.94385801 -2.18962324 -3.32606260 -5.77897373 -12.49737159 -2.98424825 14.68699483 -128.8518 130.6174 -17.6561 -135.1458 -2.6540 -153.6904 Apr24-2024 04:20:05 Nodes: 1 Procs: 1 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 0 Apr24-2024 04:20:06 Nodes: 1 Procs: 1 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 04:20:07 Nodes: 1 Procs: 1 Apr24-2024 04:20:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 04:20:10 Nodes: 1 Procs: 1 Apr24-2024 04:20:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 04:20:12 Nodes: 1 Procs: 1 Apr24-2024 04:20:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 04:20:13 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -5.28467357 -5.53258935 -5.60825663 -5.60994852 -5.62240501 -5.62658486 -5.62999437 -5.63200959 -5.63000205 -5.63658086 -5.63812704 -5.64259148 -5.64406338 -5.64479173 -5.64607441 -5.64648903 -5.64675388 -5.64700422 -5.64716720 -5.64726899 -5.64740035 -5.64751192 -5.64761280 -5.64768841 -5.64783909 -5.64790905 -5.64797238 -5.64799659 -5.64801692 GEOMETRY CONVERGED