ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 12:00:58 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.02 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 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 12:00:59 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.47 0.01 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 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 0 Mar10-2024 12:00:59 Nodes: 1 Procs: 1 Mar10-2024 12:00:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 12:01:00 Phosphorus (TZP, 1s frozen) 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) 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 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 0 Mar10-2024 12:00:59 Nodes: 1 Procs: 1 Mar10-2024 12:00:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 12:01:00 Nodes: 1 Procs: 1 Mar10-2024 12:01:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 12:01:03 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1486.0005609999987 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -7.107 -7.083 -7.033 -6.995 -6.981 -6.967 -6.949 -6.919 -6.729 -6.642 -2.801 -2.693 -2.622 -2.554 -2.456 -2.270 -2.262 -2.047 -1.965 -1.930 A A A A A A A A A A A A A A A A A A A A 0.00000000035390 0.00029458526709 0.00024724855035 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 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 -0.241040 -2.358717 2.589744 0.106945 2.198461 -2.587974 2.676915 2.105872 -0.380018 -1.447179 -2.502071 -0.953860 -2.896171 0.467438 -1.739947 2.303561 -0.110612 2.573091 1.494044 -1.824543 3.144450 0.374151 0.854783 -3.655290 -3.635573 0.686690 -3.306328 3.911171 1.075139 -1.038693 -2.812019 -1.463919 -1.842077 -0.029057 -2.470811 -1.952331 0.567463 -0.461626 1.346159 -1.333753 -0.296364 -0.287817 0.686583 1.205974 -0.592088 -0.946590 1.660527 1.382963 -2.163927 -4.063774 -1.251503 -4.124766 0.909376 -0.594926 2.437340 1.401510 1.391632 1.834789 2.798844 -2.007373 -0.278413 3.542829 -3.629631 -1.636390 1.913882 -1.812527 -1.430925 -1.381438 3.397566 2.212490 0.731962 4.093022 -0.868271 -2.793450 0.844609 3.463428 3.596667 0.071585 -0.334506 -3.916472 3.367708 3.923930 -0.730116 2.415918 -0.308929 0.610859 0.534639 1 3 -3 -0.241040 -2.358717 2.589744 Rho 0.4361416E+07 3,-3 2 3 -3 0.106945 2.198461 -2.587974 Rho 0.4361416E+07 3,-3 3 3 -3 2.676915 2.105872 -0.380018 Rho 0.4361416E+07 3,-3 4 3 -3 -1.447179 -2.502071 -0.953860 Rho 0.4361416E+07 3,-3 5 3 -3 -2.896171 0.467438 -1.739947 Rho 0.4361416E+07 3,-3 6 3 -3 2.303561 -0.110612 2.573091 Rho 0.4361415E+07 3,-3 7 3 -3 1.494044 -1.824543 3.144450 Rho 0.3189238E+03 3,-3 8 3 -3 0.374151 0.854783 -3.655290 Rho 0.3193528E+03 3,-3 9 3 -3 -3.635573 0.686690 -3.306328 Rho 0.3193100E+03 3,-3 10 3 -3 3.911171 1.075139 -1.038693 Rho 0.3193381E+03 3,-3 11 3 -3 -2.812019 -1.463919 -1.842077 Rho 0.3189154E+03 3,-3 12 3 -3 -0.029057 -2.470811 -1.952331 Rho 0.3193547E+03 3,-3 13 3 -3 0.567463 -0.461626 1.346159 Rho 0.3187451E+03 3,-3 14 3 -3 -1.333753 -0.296364 -0.287817 Rho 0.3187182E+03 3,-3 15 3 -3 0.686583 1.205974 -0.592088 Rho 0.3187345E+03 3,-3 16 3 -3 -0.946590 1.660527 1.382963 Rho 0.3190032E+03 3,-3 17 3 -3 -2.163927 -4.063774 -1.251503 Rho 0.3193149E+03 3,-3 18 3 -3 -4.124766 0.909376 -0.594926 Rho 0.3193432E+03 3,-3 19 3 -3 2.437340 1.401510 1.391632 Rho 0.3187843E+03 3,-3 20 3 -3 1.834789 2.798844 -2.007373 Rho 0.3189249E+03 3,-3 21 3 -3 -0.278413 3.542829 -3.629631 Rho 0.3193127E+03 3,-3 22 3 -3 -1.636390 1.913882 -1.812527 Rho 0.3188277E+03 3,-3 23 3 -3 -1.430925 -1.381438 3.397566 Rho 0.3193358E+03 3,-3 24 3 -3 2.212490 0.731962 4.093022 Rho 0.3193302E+03 3,-3 25 3 -3 -0.868271 -2.793450 0.844609 Rho 0.3187512E+03 3,-3 26 3 -3 3.463428 3.596667 0.071585 Rho 0.3193107E+03 3,-3 27 3 -3 -0.334506 -3.916472 3.367708 Rho 0.3193086E+03 3,-3 28 3 -3 3.923930 -0.730116 2.415918 Rho 0.3193248E+03 3,-3 29 3 -3 -0.308929 0.610859 0.534639 Rho 0.2439648E+04 3,-3 30 3 -1 -1.364513 -1.357075 -0.594976 Rho 0.5699301E-01 |GRAD(Rho)| 0.3336524E-15 GRAD(Rho)x -0.1797287E-16 GRAD(Rho)y -0.3244280E-15 GRAD(Rho)z -0.7581157E-16 Laplacian 0.2323167E+00 (-1/4)Del**2(Rho)) -0.5807918E-01 Diamond 0.1407033E+00 Metallicity 0.2503622E+01 Ellipticity 0.9970415E-02 Gb(Abramov) 0.6295417E-01 Vb(Abramov) -0.6782916E-01 Hb(Abramov) -0.4874991E-02 Ex_ueg -0.1619871E-01 Ec_ueg -0.2804919E-02 Delta_ex -0.1976634E-01 Delta_ec 0.6915019E-02 Delta_et -0.7542523E-01 Pxc 0.5775110E+01 Qxc -0.2858466E+01 3,-1 31 3 +1 -0.569666 -1.280583 0.666982 Rho 0.1047196E-01 |GRAD(Rho)| 0.1243585E-13 GRAD(Rho)x -0.6827468E-14 GRAD(Rho)y -0.1018646E-13 GRAD(Rho)z -0.2066887E-14 Laplacian 0.4844803E-01 (-1/4)Del**2(Rho)) -0.1211201E-01 Diamond 0.1615724E-02 Metallicity 0.7129352E+00 Ellipticity -0.1297916E+01 Gb(Abramov) 0.9513851E-02 Vb(Abramov) -0.6915694E-02 Hb(Abramov) 0.2598156E-02 Ex_ueg -0.1692085E-02 Ec_ueg -0.3894967E-03 Delta_ex -0.2299523E-02 Delta_ec 0.6318625E-03 Delta_et -0.4579247E-02 Pxc 0.4344285E+01 Qxc -0.3639277E+01 3,+1 32 3 -1 0.157320 -1.368909 1.940513 Rho 0.4545972E-01 |GRAD(Rho)| 0.4885617E-13 GRAD(Rho)x -0.3768559E-13 GRAD(Rho)y 0.1396126E-13 GRAD(Rho)z -0.2778138E-13 Laplacian 0.1808442E+00 (-1/4)Del**2(Rho)) -0.4521105E-01 Diamond 0.7973884E-01 Metallicity 0.2206412E+01 Ellipticity 0.5706853E-01 Gb(Abramov) 0.4676640E-01 Vb(Abramov) -0.4832175E-01 Hb(Abramov) -0.1555348E-02 Ex_ueg -0.1198268E-01 Ec_ueg -0.2165485E-02 Delta_ex -0.1449488E-01 Delta_ec 0.5321669E-02 Delta_et -0.5471366E-01 Pxc 0.5533487E+01 Qxc -0.2723746E+01 3,-1 33 3 +1 1.104682 1.989991 -1.385003 Rho 0.3652562E-01 |GRAD(Rho)| 0.4252089E-16 GRAD(Rho)x -0.3231823E-16 GRAD(Rho)y 0.1047492E-16 GRAD(Rho)z -0.2557018E-16 Laplacian 0.1572945E+00 (-1/4)Del**2(Rho)) -0.3932362E-01 Diamond 0.3421465E-01 Metallicity 0.1761552E+01 Ellipticity -0.4792749E+01 Gb(Abramov) 0.3776085E-01 Vb(Abramov) -0.3619808E-01 Hb(Abramov) 0.1562772E-02 Ex_ueg -0.8950524E-02 Ec_ueg -0.1684864E-02 Delta_ex -0.1080689E-01 Delta_ec 0.2613131E-02 Delta_et -0.2521987E-01 Pxc 0.5312313E+01 Qxc -0.4135609E+01 3,+1 34 3 -1 1.024927 2.506139 -2.262364 Rho 0.1523231E+00 |GRAD(Rho)| 0.3390891E-15 GRAD(Rho)x 0.3276459E-15 GRAD(Rho)y 0.6488272E-16 GRAD(Rho)z 0.5847915E-16 Laplacian 0.5798657E+00 (-1/4)Del**2(Rho)) -0.1449664E+00 Diamond 0.1214656E+01 Metallicity 0.5162918E+01 Ellipticity 0.5961374E-01 Gb(Abramov) 0.2213859E+00 Vb(Abramov) -0.2978054E+00 Hb(Abramov) -0.7641948E-01 Ex_ueg -0.6008130E-01 Ec_ueg -0.8592390E-02 Delta_ex -0.6268046E-01 Delta_ec 0.1496417E-01 Delta_et -0.2003509E+00 Pxc 0.6992385E+01 Qxc -0.4188704E+01 3,-1 35 3 +1 1.226236 0.873346 0.831220 Rho 0.1485497E-01 |GRAD(Rho)| 0.7991103E-17 GRAD(Rho)x -0.7399680E-17 GRAD(Rho)y -0.2111653E-17 GRAD(Rho)z 0.2154852E-17 Laplacian 0.6770101E-01 (-1/4)Del**2(Rho)) -0.1692525E-01 Diamond 0.3713313E-02 Metallicity 0.9137016E+00 Ellipticity -0.1450563E+01 Gb(Abramov) 0.1386094E-01 Vb(Abramov) -0.1079663E-01 Hb(Abramov) 0.3064312E-02 Ex_ueg -0.2696999E-02 Ec_ueg -0.5929180E-03 Delta_ex -0.3538744E-02 Delta_ec 0.9083976E-03 Delta_et -0.7152521E-02 Pxc 0.4548689E+01 Qxc -0.3895590E+01 3,+1 36 3 -1 1.635287 1.634677 -0.462868 Rho 0.7561549E-01 |GRAD(Rho)| 0.8037190E-16 GRAD(Rho)x 0.7049008E-16 GRAD(Rho)y 0.3556691E-16 GRAD(Rho)z -0.1502615E-16 Laplacian 0.3043116E+00 (-1/4)Del**2(Rho)) -0.7607791E-01 Diamond 0.2637227E+00 Metallicity 0.3061817E+01 Ellipticity 0.6562778E-01 Gb(Abramov) 0.8954137E-01 Vb(Abramov) -0.1030048E+00 Hb(Abramov) -0.1346347E-01 Ex_ueg -0.2361562E-01 Ec_ueg -0.3873393E-02 Delta_ex -0.2766798E-01 Delta_ec 0.8728786E-02 Delta_et -0.1019198E+00 Pxc 0.6096882E+01 Qxc -0.3169739E+01 3,-1 37 3 -1 2.210565 2.459726 -1.238505 Rho 0.1374053E+00 |GRAD(Rho)| 0.3281747E-15 GRAD(Rho)x 0.2115211E-15 GRAD(Rho)y 0.5130309E-16 GRAD(Rho)z 0.2456124E-15 Laplacian 0.5304936E+00 (-1/4)Del**2(Rho)) -0.1326234E+00 Diamond 0.9840952E+00 Metallicity 0.4752684E+01 Ellipticity 0.5557224E-01 Gb(Abramov) 0.1934685E+00 Vb(Abramov) -0.2543135E+00 Hb(Abramov) -0.6084505E-01 Ex_ueg -0.5236685E-01 Ec_ueg -0.7642215E-02 Delta_ex -0.5594723E-01 Delta_ec 0.1408325E-01 Delta_et -0.1857530E+00 Pxc 0.6852314E+01 Qxc -0.3972609E+01 3,-1 38 3 -1 -2.831131 -0.557961 -1.782872 Rho 0.1455174E+00 |GRAD(Rho)| 0.4786248E-14 GRAD(Rho)x -0.6647616E-15 GRAD(Rho)y 0.4737882E-14 GRAD(Rho)z 0.1368780E-15 Laplacian 0.5548824E+00 (-1/4)Del**2(Rho)) -0.1387206E+00 Diamond 0.1102479E+01 Metallicity 0.4999623E+01 Ellipticity 0.5334979E-01 Gb(Abramov) 0.2080722E+00 Vb(Abramov) -0.2774238E+00 Hb(Abramov) -0.6935159E-01 Ex_ueg -0.5652906E-01 Ec_ueg -0.8157186E-02 Delta_ex -0.5933656E-01 Delta_ec 0.1452264E-01 Delta_et -0.1932414E+00 Pxc 0.6929971E+01 Qxc -0.4085797E+01 3,-1 39 3 -1 -2.071055 0.094434 -0.982243 Rho 0.6419794E-01 |GRAD(Rho)| 0.1547502E-15 GRAD(Rho)x -0.1081144E-15 GRAD(Rho)y 0.5174567E-16 GRAD(Rho)z -0.9788397E-16 Laplacian 0.2579310E+00 (-1/4)Del**2(Rho)) -0.6448275E-01 Diamond 0.1812919E+00 Metallicity 0.2749866E+01 Ellipticity 0.3380147E-01 Gb(Abramov) 0.7254165E-01 Vb(Abramov) -0.8060055E-01 Hb(Abramov) -0.8058900E-02 Ex_ueg -0.1898511E-01 Ec_ueg -0.3213538E-02 Delta_ex -0.2254967E-01 Delta_ec 0.7539795E-02 Delta_et -0.8468215E-01 Pxc 0.5907855E+01 Qxc -0.2990753E+01 3,-1 40 3 -1 -3.295087 0.584667 -2.587715 Rho 0.2383297E+00 |GRAD(Rho)| 0.5080428E-15 GRAD(Rho)x -0.4361745E-15 GRAD(Rho)y 0.7277707E-16 GRAD(Rho)z -0.2501254E-15 Laplacian 0.8954771E+00 (-1/4)Del**2(Rho)) -0.2238693E+00 Diamond 0.3115097E+01 Metallicity 0.7049997E+01 Ellipticity 0.2491235E-01 Gb(Abramov) 0.4122925E+00 Vb(Abramov) -0.6007156E+00 Hb(Abramov) -0.1884232E+00 Ex_ueg -0.1091330E+00 Ec_ueg -0.1432373E-01 Delta_ex -0.1078581E+00 Delta_ec 0.1957875E-01 Delta_et -0.2700655E+00 Pxc 0.7619034E+01 Qxc -0.5508934E+01 3,-1 41 3 -1 -1.835800 -3.346271 -1.115040 Rho 0.2395514E+00 |GRAD(Rho)| 0.6331958E-08 GRAD(Rho)x -0.2604140E-08 GRAD(Rho)y -0.5669017E-08 GRAD(Rho)z -0.1083696E-08 Laplacian 0.8956677E+00 (-1/4)Del**2(Rho)) -0.2239169E+00 Diamond 0.3135211E+01 Metallicity 0.7108818E+01 Ellipticity 0.2414576E-01 Gb(Abramov) 0.4145754E+00 Vb(Abramov) -0.6052338E+00 Hb(Abramov) -0.1906585E+00 Ex_ueg -0.1098795E+00 Ec_ueg -0.1440811E-01 Delta_ex -0.1080265E+00 Delta_ec 0.1955518E-01 Delta_et -0.2697905E+00 Pxc 0.7626226E+01 Qxc -0.5524191E+01 3,-1 42 3 -1 -1.139558 -2.642166 0.006935 Rho 0.1476496E+00 |GRAD(Rho)| 0.4930729E-12 GRAD(Rho)x 0.1489854E-12 GRAD(Rho)y -0.6865168E-13 GRAD(Rho)z 0.4649852E-12 Laplacian 0.6287924E+00 (-1/4)Del**2(Rho)) -0.1571981E+00 Diamond 0.1265296E+01 Metallicity 0.4520222E+01 Ellipticity 0.8809534E-02 Gb(Abramov) 0.2232271E+00 Vb(Abramov) -0.2892562E+00 Hb(Abramov) -0.6602903E-01 Ex_ueg -0.5763614E-01 Ec_ueg -0.8293226E-02 Delta_ex -0.6741752E-01 Delta_ec 0.1628878E-01 Delta_et -0.2169691E+00 Pxc 0.6949785E+01 Qxc -0.4138893E+01 3,-1 43 3 -1 -2.167493 -1.932289 -1.412264 Rho 0.1468333E+00 |GRAD(Rho)| 0.1420835E-12 GRAD(Rho)x 0.5183953E-13 GRAD(Rho)y 0.1016669E-12 GRAD(Rho)z 0.8464167E-13 Laplacian 0.5656614E+00 (-1/4)Del**2(Rho)) -0.1414154E+00 Diamond 0.1134033E+01 Metallicity 0.4978488E+01 Ellipticity 0.4927704E-01 Gb(Abramov) 0.2116160E+00 Vb(Abramov) -0.2818167E+00 Hb(Abramov) -0.7020067E-01 Ex_ueg -0.5721165E-01 Ec_ueg -0.8241108E-02 Delta_ex -0.6060078E-01 Delta_ec 0.1473421E-01 Delta_et -0.1962368E+00 Pxc 0.6942227E+01 Qxc -0.4112930E+01 3,-1 44 3 -1 -0.717901 0.243424 0.198738 Rho 0.1852788E+00 |GRAD(Rho)| 0.5326488E-14 GRAD(Rho)x 0.2557967E-14 GRAD(Rho)y 0.3977718E-14 GRAD(Rho)z 0.2450722E-14 Laplacian 0.5491354E+00 (-1/4)Del**2(Rho)) -0.1372839E+00 Diamond 0.1610401E+01 Metallicity 0.7556309E+01 Ellipticity 0.3716739E-01 Gb(Abramov) 0.2644158E+00 Vb(Abramov) -0.3915477E+00 Hb(Abramov) -0.1271319E+00 Ex_ueg -0.7801041E-01 Ec_ueg -0.1073895E-01 Delta_ex -0.6348423E-01 Delta_ec 0.1556229E-01 Delta_et -0.2198165E+00 Pxc 0.7264246E+01 Qxc -0.4079363E+01 3,-1 45 3 +1 -0.862705 1.129107 -0.865118 Rho 0.1400115E-01 |GRAD(Rho)| 0.2335927E-16 GRAD(Rho)x 0.1881091E-16 GRAD(Rho)y 0.2276825E-17 GRAD(Rho)z 0.1366095E-16 Laplacian 0.6219589E-01 (-1/4)Del**2(Rho)) -0.1554897E-01 Diamond 0.3178700E-02 Metallicity 0.9011376E+00 Ellipticity -0.1456243E+01 Gb(Abramov) 0.1270127E-01 Vb(Abramov) -0.9853578E-02 Hb(Abramov) 0.2847697E-02 Ex_ueg -0.2492318E-02 Ec_ueg -0.5527196E-03 Delta_ex -0.3208134E-02 Delta_ec 0.8487603E-03 Delta_et -0.6578017E-02 Pxc 0.4509190E+01 Qxc -0.3779788E+01 3,+1 46 3 -1 0.050349 0.183686 0.861844 Rho 0.1820456E+00 |GRAD(Rho)| 0.1196892E-12 GRAD(Rho)x -0.6780112E-13 GRAD(Rho)y 0.7777943E-13 GRAD(Rho)z -0.6065378E-13 Laplacian 0.5200293E+00 (-1/4)Del**2(Rho)) -0.1300073E+00 Diamond 0.1499468E+01 Metallicity 0.7748525E+01 Ellipticity 0.3007243E-01 Gb(Abramov) 0.2545657E+00 Vb(Abramov) -0.3791241E+00 Hb(Abramov) -0.1245584E+00 Ex_ueg -0.7620065E-01 Ec_ueg -0.1052557E-01 Delta_ex -0.5991009E-01 Delta_ec 0.1488810E-01 Delta_et -0.2099754E+00 Pxc 0.7239573E+01 Qxc -0.4024026E+01 3,-1 47 3 -1 -0.818002 2.033415 -2.175808 Rho 0.1437524E+00 |GRAD(Rho)| 0.8574401E-13 GRAD(Rho)x 0.7557583E-13 GRAD(Rho)y 0.1774897E-13 GRAD(Rho)z -0.3640470E-13 Laplacian 0.5905937E+00 (-1/4)Del**2(Rho)) -0.1476484E+00 Diamond 0.1143763E+01 Metallicity 0.4602735E+01 Ellipticity 0.7816958E-02 Gb(Abramov) 0.2116967E+00 Vb(Abramov) -0.2757450E+00 Hb(Abramov) -0.6404829E-01 Ex_ueg -0.5561668E-01 Ec_ueg -0.8044782E-02 Delta_ex -0.6283526E-01 Delta_ec 0.1526618E-01 Delta_et -0.2022598E+00 Pxc 0.6913385E+01 Qxc -0.4115978E+01 3,-1 48 3 -1 0.381600 1.681979 -1.542301 Rho 0.5850131E-01 |GRAD(Rho)| 0.1028802E-15 GRAD(Rho)x -0.1285309E-16 GRAD(Rho)y 0.3482364E-16 GRAD(Rho)z -0.9595020E-16 Laplacian 0.2340155E+00 (-1/4)Del**2(Rho)) -0.5850387E-01 Diamond 0.1452989E+00 Metallicity 0.2596039E+01 Ellipticity 0.1472748E-01 Gb(Abramov) 0.6431564E-01 Vb(Abramov) -0.7012740E-01 Hb(Abramov) -0.5811763E-02 Ex_ueg -0.1677281E-01 Ec_ueg -0.2889919E-02 Delta_ex -0.1998923E-01 Delta_ec 0.6867024E-02 Delta_et -0.7536010E-01 Pxc 0.5803904E+01 Qxc -0.2910901E+01 3,-1 49 3 -1 3.181464 -0.447564 2.487378 Rho 0.2414767E+00 |GRAD(Rho)| 0.6141223E-08 GRAD(Rho)x 0.5710929E-08 GRAD(Rho)y -0.2189095E-08 GRAD(Rho)z -0.5547711E-09 Laplacian 0.8743439E+00 (-1/4)Del**2(Rho)) -0.2185860E+00 Diamond 0.3126651E+01 Metallicity 0.7379996E+01 Ellipticity 0.2792100E-01 Gb(Abramov) 0.4145846E+00 Vb(Abramov) -0.6105832E+00 Hb(Abramov) -0.1959986E+00 Ex_ueg -0.1110585E+00 Ec_ueg -0.1454125E-01 Delta_ex -0.1058683E+00 Delta_ec 0.1938760E-01 Delta_et -0.2690863E+00 Pxc 0.7637482E+01 Qxc -0.5460619E+01 3,-1 50 3 -1 -2.211990 1.225210 -1.782540 Rho 0.1476137E+00 |GRAD(Rho)| 0.1990670E-15 GRAD(Rho)x -0.7094748E-16 GRAD(Rho)y -0.1829049E-15 GRAD(Rho)z 0.3376273E-16 Laplacian 0.5997596E+00 (-1/4)Del**2(Rho)) -0.1499399E+00 Diamond 0.1199209E+01 Metallicity 0.4737114E+01 Ellipticity 0.9208321E-02 Gb(Abramov) 0.2183403E+00 Vb(Abramov) -0.2867408E+00 Hb(Abramov) -0.6840043E-01 Ex_ueg -0.5761745E-01 Ec_ueg -0.8290933E-02 Delta_ex -0.6422645E-01 Delta_ec 0.1540474E-01 Delta_et -0.2048919E+00 Pxc 0.6949453E+01 Qxc -0.4169264E+01 3,-1 51 3 -1 -3.564195 0.707285 -1.120230 Rho 0.2448459E+00 |GRAD(Rho)| 0.3024811E-14 GRAD(Rho)x 0.2573354E-14 GRAD(Rho)y -0.7851250E-15 GRAD(Rho)z -0.1382358E-14 Laplacian 0.8614722E+00 (-1/4)Del**2(Rho)) -0.2153680E+00 Diamond 0.3141393E+01 Metallicity 0.7665258E+01 Ellipticity 0.6734841E-02 Gb(Abramov) 0.4187206E+00 Vb(Abramov) -0.6220732E+00 Hb(Abramov) -0.2033526E+00 Ex_ueg -0.1131294E+00 Ec_ueg -0.1477474E-01 Delta_ex -0.1047346E+00 Delta_ec 0.1910649E-01 Delta_et -0.2656794E+00 Pxc 0.7656948E+01 Qxc -0.5481623E+01 3,-1 52 3 -1 -0.678301 -2.486957 -1.496464 Rho 0.2461058E+00 |GRAD(Rho)| 0.8147878E-15 GRAD(Rho)x -0.8147779E-15 GRAD(Rho)y 0.3179762E-17 GRAD(Rho)z -0.2439455E-17 Laplacian 0.8699493E+00 (-1/4)Del**2(Rho)) -0.2174873E+00 Diamond 0.3196054E+01 Metallicity 0.7655773E+01 Ellipticity 0.5482784E-02 Gb(Abramov) 0.4224972E+00 Vb(Abramov) -0.6275070E+00 Hb(Abramov) -0.2050098E+00 Ex_ueg -0.1139063E+00 Ec_ueg -0.1486221E-01 Delta_ex -0.1059283E+00 Delta_ec 0.1930257E-01 Delta_et -0.2686200E+00 Pxc 0.7664152E+01 Qxc -0.5487780E+01 3,-1 53 3 -1 -0.572180 -2.578136 1.655490 Rho 0.1502575E+00 |GRAD(Rho)| 0.2279790E-15 GRAD(Rho)x 0.1726592E-16 GRAD(Rho)y 0.9525394E-16 GRAD(Rho)z 0.2064050E-15 Laplacian 0.6405871E+00 (-1/4)Del**2(Rho)) -0.1601468E+00 Diamond 0.1311721E+01 Metallicity 0.4568375E+01 Ellipticity 0.5526598E-02 Gb(Abramov) 0.2286996E+00 Vb(Abramov) -0.2972524E+00 Hb(Abramov) -0.6855282E-01 Ex_ueg -0.5899744E-01 Ec_ueg -0.8459998E-02 Delta_ex -0.6893030E-01 Delta_ec 0.1643956E-01 Delta_et -0.2193422E+00 Pxc 0.6973694E+01 Qxc -0.4192953E+01 3,-1 54 3 -1 -0.291719 -3.200930 3.011219 Rho 0.2396450E+00 |GRAD(Rho)| 0.2288995E-13 GRAD(Rho)x 0.1371905E-13 GRAD(Rho)y -0.1723686E-13 GRAD(Rho)z -0.6215135E-14 Laplacian 0.8867698E+00 (-1/4)Del**2(Rho)) -0.2216924E+00 Diamond 0.3111011E+01 Metallicity 0.7184828E+01 Ellipticity 0.1918313E-01 Gb(Abramov) 0.4132653E+00 Vb(Abramov) -0.6048382E+00 Hb(Abramov) -0.1915729E+00 Ex_ueg -0.1099368E+00 Ec_ueg -0.1441458E-01 Delta_ex -0.1069936E+00 Delta_ec 0.1941089E-01 Delta_et -0.2680359E+00 Pxc 0.7626776E+01 Qxc -0.5512039E+01 3,-1 55 3 -1 0.682387 -2.059321 2.874862 Rho 0.1599858E+00 |GRAD(Rho)| 0.1911452E-13 GRAD(Rho)x -0.1637411E-13 GRAD(Rho)y -0.7381004E-14 GRAD(Rho)z -0.6540192E-14 Laplacian 0.6113523E+00 (-1/4)Del**2(Rho)) -0.1528381E+00 Diamond 0.1354885E+01 Metallicity 0.5314436E+01 Ellipticity 0.5550225E-01 Gb(Abramov) 0.2372667E+00 Vb(Abramov) -0.3216954E+00 Hb(Abramov) -0.8442866E-01 Ex_ueg -0.6414461E-01 Ec_ueg -0.9085780E-02 Delta_ex -0.6685513E-01 Delta_ec 0.1552827E-01 Delta_et -0.2091698E+00 Pxc 0.7059890E+01 Qxc -0.4305382E+01 3,-1 56 3 +1 -1.973305 -0.976117 -1.032987 Rho 0.3469406E-01 |GRAD(Rho)| 0.4369035E-15 GRAD(Rho)x -0.2620148E-15 GRAD(Rho)y -0.2402490E-15 GRAD(Rho)z -0.2539948E-15 Laplacian 0.1519616E+00 (-1/4)Del**2(Rho)) -0.3799039E-01 Diamond 0.3216835E-01 Metallicity 0.1673547E+01 Ellipticity -0.5806795E+01 Gb(Abramov) 0.3592338E-01 Vb(Abramov) -0.3385637E-01 Hb(Abramov) 0.2067014E-02 Ex_ueg -0.8357156E-02 Ec_ueg -0.1588178E-02 Delta_ex -0.1039136E-01 Delta_ec 0.2697347E-02 Delta_et -0.2574087E-01 Pxc 0.5262104E+01 Qxc -0.3852437E+01 3,+1 57 3 -1 -0.886315 -1.829905 3.029152 Rho 0.2433908E+00 |GRAD(Rho)| 0.2136361E-12 GRAD(Rho)x 0.1464269E-12 GRAD(Rho)y -0.1173496E-12 GRAD(Rho)z -0.1021206E-12 Laplacian 0.8673353E+00 (-1/4)Del**2(Rho)) -0.2168338E+00 Diamond 0.3140937E+01 Metallicity 0.7538176E+01 Ellipticity 0.3850875E-02 Gb(Abramov) 0.4169778E+00 Vb(Abramov) -0.6171218E+00 Hb(Abramov) -0.2001440E+00 Ex_ueg -0.1122338E+00 Ec_ueg -0.1467382E-01 Delta_ex -0.1052874E+00 Delta_ec 0.1927791E-01 Delta_et -0.2680411E+00 Pxc 0.7648576E+01 Qxc -0.5461554E+01 3,-1 58 3 -1 1.853467 -1.012439 2.860331 Rho 0.1299420E+00 |GRAD(Rho)| 0.2726660E-13 GRAD(Rho)x -0.4350029E-14 GRAD(Rho)y -0.2190538E-13 GRAD(Rho)z -0.1564286E-13 Laplacian 0.5059183E+00 (-1/4)Del**2(Rho)) -0.1264796E+00 Diamond 0.8768166E+00 Metallicity 0.4540622E+01 Ellipticity 0.4787712E-01 Gb(Abramov) 0.1800357E+00 Vb(Abramov) -0.2335919E+00 Hb(Abramov) -0.5355614E-01 Ex_ueg -0.4860913E-01 Ec_ueg -0.7172162E-02 Delta_ex -0.5263343E-01 Delta_ec 0.1359368E-01 Delta_et -0.1776391E+00 Pxc 0.6777472E+01 Qxc -0.3871904E+01 3,-1 59 3 -1 2.541409 1.717510 0.556260 Rho 0.1455213E+00 |GRAD(Rho)| 0.5823604E-14 GRAD(Rho)x 0.1423131E-14 GRAD(Rho)y -0.3789598E-14 GRAD(Rho)z 0.4186647E-14 Laplacian 0.6106321E+00 (-1/4)Del**2(Rho)) -0.1526580E+00 Diamond 0.1204423E+01 Metallicity 0.4543369E+01 Ellipticity 0.1318295E-01 Gb(Abramov) 0.2173690E+00 Vb(Abramov) -0.2820799E+00 Hb(Abramov) -0.6471095E-01 Ex_ueg -0.5653108E-01 Ec_ueg -0.8157435E-02 Delta_ex -0.6520669E-01 Delta_ec 0.1581752E-01 Delta_et -0.2101185E+00 Pxc 0.6930008E+01 Qxc -0.4122433E+01 3,-1 60 3 -1 3.100992 2.913912 -0.135483 Rho 0.2393107E+00 |GRAD(Rho)| 0.1422428E-14 GRAD(Rho)x -0.9606031E-16 GRAD(Rho)y -0.1268083E-14 GRAD(Rho)z -0.6372127E-15 Laplacian 0.8785018E+00 (-1/4)Del**2(Rho)) -0.2196255E+00 Diamond 0.3091870E+01 Metallicity 0.7235590E+01 Ellipticity 0.2895852E-01 Gb(Abramov) 0.4112703E+00 Vb(Abramov) -0.6029151E+00 Hb(Abramov) -0.1916448E+00 Ex_ueg -0.1097323E+00 Ec_ueg -0.1439148E-01 Delta_ex -0.1060377E+00 Delta_ec 0.1938139E-01 Delta_et -0.2682547E+00 Pxc 0.7624812E+01 Qxc -0.5471106E+01 3,-1 61 3 +1 0.739649 -1.281644 2.230870 Rho 0.3370162E-01 |GRAD(Rho)| 0.1925994E-13 GRAD(Rho)x -0.1630185E-13 GRAD(Rho)y 0.5243552E-15 GRAD(Rho)z -0.1024304E-13 Laplacian 0.1391257E+00 (-1/4)Del**2(Rho)) -0.3478143E-01 Diamond 0.2412101E-01 Metallicity 0.1741635E+01 Ellipticity -0.2733851E+01 Gb(Abramov) 0.3328371E-01 Vb(Abramov) -0.3178599E-01 Hb(Abramov) 0.1497718E-02 Ex_ueg -0.8039940E-02 Ec_ueg -0.1536074E-02 Delta_ex -0.9134727E-02 Delta_ec 0.1925820E-02 Delta_et -0.1824447E-01 Pxc 0.5234082E+01 Qxc -0.4743292E+01 3,+1 62 3 -1 -0.101122 2.926496 -3.150776 Rho 0.2397009E+00 |GRAD(Rho)| 0.3364948E-10 GRAD(Rho)x -0.7442376E-11 GRAD(Rho)y 0.2600319E-10 GRAD(Rho)z -0.2001830E-10 Laplacian 0.8911897E+00 (-1/4)Del**2(Rho)) -0.2227974E+00 Diamond 0.3128589E+01 Metallicity 0.7151974E+01 Ellipticity 0.2309063E-01 Gb(Abramov) 0.4141052E+00 Vb(Abramov) -0.6054129E+00 Hb(Abramov) -0.1913077E+00 Ex_ueg -0.1099710E+00 Ec_ueg -0.1441844E-01 Delta_ex -0.1075398E+00 Delta_ec 0.1951765E-01 Delta_et -0.2695627E+00 Pxc 0.7627104E+01 Qxc -0.5509872E+01 3,-1 63 3 -1 1.392763 -0.266437 1.928069 Rho 0.8347388E-01 |GRAD(Rho)| 0.8694000E-16 GRAD(Rho)x 0.8293808E-16 GRAD(Rho)y 0.9894192E-17 GRAD(Rho)z 0.2412350E-16 Laplacian 0.3336603E+00 (-1/4)Del**2(Rho)) -0.8341508E-01 Diamond 0.3275160E+00 Metallicity 0.3292756E+01 Ellipticity 0.7863859E-01 Gb(Abramov) 0.1013876E+00 Vb(Abramov) -0.1193602E+00 Hb(Abramov) -0.1797256E-01 Ex_ueg -0.2694341E-01 Ec_ueg -0.4335358E-02 Delta_ex -0.3106032E-01 Delta_ec 0.9435557E-02 Delta_et -0.1126541E+00 Pxc 0.6214805E+01 Qxc -0.3291837E+01 3,-1 64 3 -1 3.347532 1.547995 -0.737312 Rho 0.2440435E+00 |GRAD(Rho)| 0.1155755E-15 GRAD(Rho)x 0.3968180E-16 GRAD(Rho)y -0.6266689E-16 GRAD(Rho)z -0.8863353E-16 Laplacian 0.8671451E+00 (-1/4)Del**2(Rho)) -0.2167863E+00 Diamond 0.3153971E+01 Metallicity 0.7573563E+01 Ellipticity 0.1489161E-01 Gb(Abramov) 0.4181649E+00 Vb(Abramov) -0.6195436E+00 Hb(Abramov) -0.2013787E+00 Ex_ueg -0.1126354E+00 Ec_ueg -0.1471908E-01 Delta_ex -0.1053566E+00 Delta_ec 0.1929165E-01 Delta_et -0.2684055E+00 Pxc 0.7652338E+01 Qxc -0.5461255E+01 3,-1 65 3 -1 -0.569802 1.040890 0.881373 Rho 0.2323439E+00 |GRAD(Rho)| 0.5783247E-15 GRAD(Rho)x 0.3520147E-15 GRAD(Rho)y -0.2213060E-15 GRAD(Rho)z -0.4019562E-15 Laplacian 0.1080305E+01 (-1/4)Del**2(Rho)) -0.2700763E+00 Diamond 0.3771706E+01 Metallicity 0.5601256E+01 Ellipticity 0.7167084E-02 Gb(Abramov) 0.4321787E+00 Vb(Abramov) -0.5942810E+00 Hb(Abramov) -0.1621023E+00 Ex_ueg -0.1054938E+00 Ec_ueg -0.1391147E-01 Delta_ex -0.1299644E+00 Delta_ec 0.2505793E-01 Delta_et -0.3507504E+00 Pxc 0.7583219E+01 Qxc -0.5186559E+01 3,-1 66 3 -1 0.094889 0.850170 0.083708 Rho 0.1777724E+00 |GRAD(Rho)| 0.1218182E-13 GRAD(Rho)x 0.5658432E-14 GRAD(Rho)y 0.3158464E-14 GRAD(Rho)z -0.1031518E-13 Laplacian 0.4807501E+00 (-1/4)Del**2(Rho)) -0.1201875E+00 Diamond 0.1349691E+01 Metallicity 0.8056279E+01 Ellipticity 0.3009075E-01 Gb(Abramov) 0.2415024E+00 Vb(Abramov) -0.3628172E+00 Hb(Abramov) -0.1213149E+00 Ex_ueg -0.7382514E-01 Ec_ueg -0.1024447E-01 Delta_ex -0.5508543E-01 Delta_ec 0.1387815E-01 Delta_et -0.1951176E+00 Pxc 0.7206344E+01 Qxc -0.3969220E+01 3,-1 67 3 -1 2.367269 0.682957 1.929260 Rho 0.1444853E+00 |GRAD(Rho)| 0.2650069E-15 GRAD(Rho)x -0.7049347E-16 GRAD(Rho)y 0.1951564E-17 GRAD(Rho)z 0.2554516E-15 Laplacian 0.6087197E+00 (-1/4)Del**2(Rho)) -0.1521799E+00 Diamond 0.1189928E+01 Metallicity 0.4503692E+01 Ellipticity 0.7379667E-02 Gb(Abramov) 0.2156819E+00 Vb(Abramov) -0.2791838E+00 Hb(Abramov) -0.6350193E-01 Ex_ueg -0.5599509E-01 Ec_ueg -0.8091434E-02 Delta_ex -0.6488438E-01 Delta_ec 0.1578691E-01 Delta_et -0.2094716E+00 Pxc 0.6920293E+01 Qxc -0.4110011E+01 3,-1 68 3 -1 2.254712 0.345856 3.397340 Rho 0.2426099E+00 |GRAD(Rho)| 0.2242081E-15 GRAD(Rho)x 0.6485562E-16 GRAD(Rho)y -0.1701113E-15 GRAD(Rho)z 0.1308632E-15 Laplacian 0.8665990E+00 (-1/4)Del**2(Rho)) -0.2166498E+00 Diamond 0.3121252E+01 Metallicity 0.7504283E+01 Ellipticity 0.2327449E-01 Gb(Abramov) 0.4154000E+00 Vb(Abramov) -0.6141502E+00 Hb(Abramov) -0.1987502E+00 Ex_ueg -0.1117540E+00 Ec_ueg -0.1461972E-01 Delta_ex -0.1050840E+00 Delta_ec 0.1923398E-01 Delta_et -0.2671964E+00 Pxc 0.7644062E+01 Qxc -0.5463457E+01 3,-1 69 3 -1 0.252265 1.471086 -3.168687 Rho 0.2446878E+00 |GRAD(Rho)| 0.2631379E-15 GRAD(Rho)x 0.1043545E-16 GRAD(Rho)y -0.2099015E-15 GRAD(Rho)z -0.1583477E-15 Laplacian 0.8696213E+00 (-1/4)Del**2(Rho)) -0.2174053E+00 Diamond 0.3173033E+01 Metallicity 0.7585256E+01 Ellipticity 0.6021525E-02 Gb(Abramov) 0.4197827E+00 Vb(Abramov) -0.6221601E+00 Hb(Abramov) -0.2023774E+00 Ex_ueg -0.1130320E+00 Ec_ueg -0.1476377E-01 Delta_ex -0.1057303E+00 Delta_ec 0.1933160E-01 Delta_et -0.2689858E+00 Pxc 0.7656041E+01 Qxc -0.5469298E+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 33 34 55 32 57 53 54 58 69 48 34 62 47 40 64 36 59 37 60 43 52 30 41 42 38 39 51 50 63 67 68 49 46 44 66 65 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 1.898305 2.408139 1.738815 1.904706 1.743722 1.979729 1.736673 2.303165 1.919116 1.743811 1.929123 1.745949 1.737714 2.194586 1.921527 1.958997 1.744999 1.931185 1.734644 2.306864 1.743915 1.911682 1.935885 2.265662 1.736614 1.919510 2.154672 1.923605 1.740234 1.741862 1.605257 1.596794 1.617010 1.492672 1.898756 2.409255 1.738883 1.904968 1.743742 1.980688 1.736749 2.304480 1.919719 1.743821 1.929414 1.745956 1.737768 2.196005 1.921929 1.959788 1.745006 1.931925 1.734727 2.308171 1.743924 1.912005 1.936647 2.266893 1.736706 1.919969 2.155931 1.924134 1.740264 1.741875 1.605378 1.596803 1.617045 1.492680 23 27 23 23 22 23 21 27 25 23 23 20 21 25 23 23 20 23 21 27 21 23 25 27 21 23 25 23 21 23 21 20 21 20 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 W O W O O W O W W O W O O O O O P O O O O O O O O O O O O 2.4173 -0.9985 2.4157 -0.7755 -0.7824 2.4090 -0.7814 2.4289 2.3657 -1.0021 2.3873 -0.7689 -1.0411 -1.0521 -1.0560 -0.8593 2.0452 -0.7841 -0.7781 -1.0127 -1.0050 -0.7895 -1.0182 -0.7869 -0.7848 -1.0215 -0.7932 -0.7925 -0.7856 2.0981 1.9399 2.1080 1.9698 1.9635 2.1085 1.9667 2.1036 2.1136 1.9404 2.1158 1.9695 1.8949 1.8915 1.8936 1.9097 2.6038 1.9647 1.9679 1.9257 1.9393 1.9651 1.9334 1.9691 1.9667 1.9266 1.9654 1.9646 1.9658 6.1041 5.0237 6.1052 4.7686 4.7840 6.1034 4.7782 6.0947 6.1202 5.0264 6.1139 4.7623 5.1079 5.1246 5.1251 4.9094 7.5422 4.7842 4.7737 5.0553 5.0310 4.7891 5.0509 4.7814 4.7820 5.0653 4.7927 4.7926 4.7841 3.3536 0.0349 3.3443 0.0372 0.0349 3.3523 0.0365 3.3457 3.3737 0.0354 3.3563 0.0371 0.0382 0.0361 0.0373 0.0401 0.8087 0.0352 0.0364 0.0316 0.0347 0.0352 0.0339 0.0363 0.0361 0.0296 0.0351 0.0353 0.0356 14.0270 0.0000 14.0268 0.0000 0.0000 14.0268 0.0000 14.0270 14.0268 0.0000 14.0267 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 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 29 W O W O O W O W W O W O O O O O P O O O O O O O O O O O O 2.443381 -0.951584 2.438810 -0.816754 -0.834905 2.446780 -0.820670 2.456448 2.433148 -0.951431 2.447525 -0.808833 -1.007952 -1.017845 -1.011254 -0.945484 2.002556 -0.825538 -0.815355 -0.983052 -0.954920 -0.830289 -0.974179 -0.828665 -0.824091 -0.972500 -0.833836 -0.833292 -0.826217 1.936671 -0.767030 1.937057 -0.700744 -0.727821 1.936768 -0.702797 1.945343 1.930095 -0.757147 1.934921 -0.696214 -0.772806 -0.780133 -0.769167 -0.874848 1.623602 -0.720644 -0.691786 -0.741144 -0.762468 -0.720361 -0.752312 -0.718483 -0.716828 -0.715833 -0.726994 -0.723415 -0.705483 2.086144 -0.832086 2.063918 -0.713939 -0.735600 2.121664 -0.731795 2.097572 2.022128 -0.838462 2.071753 -0.707876 -0.834308 -0.852093 -0.879438 -0.859491 1.677288 -0.718986 -0.685909 -0.837495 -0.821682 -0.736566 -0.822414 -0.744719 -0.730576 -0.849095 -0.754098 -0.729092 -0.724747 -1.56300299 -2.40754667 -0.06162317 2.87107240 -2.77333712 -26.72959524 -35.91391624 17.85261314 31.94265166 -15.07927601 -215.5531 225.7913 -31.4883 -221.0455 -12.3493 -254.6448 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 Mar10-2024 12:00:58 Nodes: 1 Procs: 1 0 Mar10-2024 12:00:59 Nodes: 1 Procs: 1 Mar10-2024 12:00:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 12:01:00 Nodes: 1 Procs: 1 Mar10-2024 12:01:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 12:01:03 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -9.33031860 -9.34908931 -9.35214670 -9.35344552 -9.35561514 -9.35613534 -9.35677881 -9.35699718 -9.35730327 -9.35744622 -9.35757848 -9.35761087 -9.35765058 -9.35776363 -9.35782305 -9.35784511 -9.35785707 -9.35786792 -9.35786829 -9.35788518 -9.35786919 -9.35786301 -9.35785943 -9.35787323 -9.35790417 -9.35791145 -9.35789137 -9.35789181 -9.35790471 -9.35794680 -9.35802612 GEOMETRY CONVERGED