ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:28:26 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 12:28:26 Nodes: 1 Procs: 1 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:28:27 Hydrogen (TZP) 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 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 0 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:28:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.01 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 12:28:26 Nodes: 1 Procs: 1 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 0 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 12:28:28 Nodes: 1 Procs: 1 Apr24-2024 12:28:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:28:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.05 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 12:28:26 Nodes: 1 Procs: 1 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 0 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 12:28:28 Nodes: 1 Procs: 1 Apr24-2024 12:28:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 12:28:30 Nodes: 1 Procs: 1 Apr24-2024 12:28:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:28:33 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) 0.46 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 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 0 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 12:28:28 Nodes: 1 Procs: 1 Apr24-2024 12:28:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 12:28:30 Nodes: 1 Procs: 1 Apr24-2024 12:28:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 12:28:33 Nodes: 1 Procs: 1 Apr24-2024 12:28:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:28:34 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1251.270260999999 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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 Apr24-2024 12:28:33 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr24-2024 12:28:29 1 1 Tantalum TZP 4d t21.W ADF 2019 Apr24-2024 12:28:31 1 1 Tungsten TZP 4d t21.P ADF 2019 Apr24-2024 12:28:27 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr24-2024 12:28:26 1 1 Hydrogen TZP 1 1 -7.24662155 0.46008995 0.00100000 F 0.14595957 0.00066667 F 0.46008995 0.14595957 0.14961563 0.01000000 F 0.05908109 0.00666667 F Cartesian 1251.270260999999 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AuxInfo=1/1/N:23,6,18,25,15;24;1;3;5;7;9;11;13;14;16;17;19;20;21;22;2;8;10;4;12/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:2.1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;;;/rA:27nO1TaOWO1O1O1WO1WO1WOO1P4OOOO1O1OO1OOOHH/rB:;;s3;s2;;s4;;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s15;s8;s8;s2s12;s4;s15;s12;s4s15;s24;s23;/rC:-2.9558,2.6405,1.3849;.6624,-2.5141,-.984;2.7836,1.3283,-.4736;1.0579,2.3094,-.8437;1.0292,-4.1307,-.3292;-1.371,.2278,1.0755;1.5509,3.9654,-.7565;-2.869,-1.5608,.1563;-3.5818,2.8267,-1.2756;-2.6156,1.9104,-.1548;3.1618,-.709,1.6467;3.2673,-.4102,-.0613;-1.2219,-2.2615,-.3161;.4123,-2.6924,-2.7392;.1508,.2501,1.245;-.8765,2.3702,-.7649;-3.4808,.2086,-.3376;.889,-.5281,.0726;-3.2259,-1.9416,1.8198;-3.9938,-2.5242,-.7642;2.6698,-1.7999,-1.0645;1.1185,1.8645,-2.5273;.503,-.4492,2.6364;5.0967,-.4057,-.4518;.7554,1.6808,1.1852;5.7627,-.3092,.2616;1.4809,-.6199,2.6656;/R:/0/N:23,6,5,14,19,20,24,11,1,9,7,22,18,25,13,21,17,3,16,15,2,8,12,10,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,9.1,10.1,11.1,12.1,20.4 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 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 -7.581 -7.436 -7.275 -7.254 -7.041 -6.969 -6.904 -6.822 -6.746 -6.016 -3.491 -3.342 -2.895 -2.719 -2.403 -2.336 -2.053 -2.011 -1.706 -1.405 A A A A A A A A A A A A A A A A A A A A 0.00000000029714 0.00031232835737 0.00023199661679 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 73 74 74 74 74 15 1 1 -2.955839 2.640482 1.384854 2.783569 1.328303 -0.473569 1.029238 -4.130652 -0.329182 -1.371039 0.227756 1.075535 1.550886 3.965391 -0.756490 -3.581815 2.826732 -1.275611 3.161777 -0.709002 1.646675 -1.221859 -2.261471 -0.316084 0.412334 -2.692444 -2.739191 -0.876539 2.370163 -0.764869 -3.480793 0.208551 -0.337556 0.888952 -0.528078 0.072561 -3.225888 -1.941617 1.819797 -3.993767 -2.524215 -0.764160 2.669845 -1.799862 -1.064525 1.118476 1.864514 -2.527260 0.503030 -0.449245 2.636431 5.096734 -0.405666 -0.451808 0.755409 1.680816 1.185192 0.662358 -2.514067 -0.983955 1.057927 2.309375 -0.843676 -2.869033 -1.560810 0.156306 -2.615569 1.910361 -0.154809 3.267346 -0.410175 -0.061265 0.150820 0.250081 1.245014 5.762711 -0.309198 0.261558 1.480927 -0.619925 2.665585 1 3 -3 -2.955839 2.640482 1.384854 Rho 0.3193395E+03 3,-3 2 3 -3 2.783569 1.328303 -0.473569 Rho 0.3189046E+03 3,-3 3 3 -3 1.029238 -4.130652 -0.329182 Rho 0.3191736E+03 3,-3 4 3 -3 -1.371039 0.227756 1.075535 Rho 0.3188413E+03 3,-3 5 3 -3 1.550886 3.965391 -0.756490 Rho 0.3193853E+03 3,-3 6 3 -3 -3.581815 2.826732 -1.275611 Rho 0.3193255E+03 3,-3 7 3 -3 3.161777 -0.709002 1.646675 Rho 0.3193525E+03 3,-3 8 3 -3 -1.221859 -2.261471 -0.316084 Rho 0.3187610E+03 3,-3 9 3 -3 0.412334 -2.692444 -2.739191 Rho 0.3191737E+03 3,-3 10 3 -3 -0.876539 2.370163 -0.764869 Rho 0.3187656E+03 3,-3 11 3 -3 -3.480793 0.208551 -0.337556 Rho 0.3188699E+03 3,-3 12 3 -3 0.888952 -0.528078 0.072561 Rho 0.3187671E+03 3,-3 13 3 -3 -3.225888 -1.941617 1.819797 Rho 0.3193096E+03 3,-3 14 3 -3 -3.993767 -2.524215 -0.764160 Rho 0.3193004E+03 3,-3 15 3 -3 2.669845 -1.799862 -1.064525 Rho 0.3190150E+03 3,-3 16 3 -3 1.118476 1.864514 -2.527260 Rho 0.3193469E+03 3,-3 17 3 -3 0.503030 -0.449245 2.636431 Rho 0.3187041E+03 3,-3 18 3 -3 5.096734 -0.405666 -0.451808 Rho 0.3186894E+03 3,-3 19 3 -3 0.755409 1.680816 1.185192 Rho 0.3188925E+03 3,-3 20 3 -3 0.662358 -2.514067 -0.983955 Rho 0.3882647E+07 3,-3 21 3 -3 1.057927 2.309375 -0.843676 Rho 0.4361415E+07 3,-3 22 3 -3 -2.869033 -1.560810 0.156306 Rho 0.4361416E+07 3,-3 23 3 -3 -2.615569 1.910361 -0.154809 Rho 0.4361416E+07 3,-3 24 3 -3 3.267346 -0.410175 -0.061265 Rho 0.4361416E+07 3,-3 25 3 -3 0.150820 0.250081 1.245014 Rho 0.2439599E+04 3,-3 26 3 -3 5.762711 -0.309198 0.261558 Rho 0.4492444E+00 3,-3 27 3 -3 1.480927 -0.619925 2.665585 Rho 0.4407100E+00 3,-3 28 3 -1 -3.061349 0.996246 -0.241264 Rho 0.1501259E+00 |GRAD(Rho)| 0.1662651E-11 GRAD(Rho)x -0.7213356E-12 GRAD(Rho)y -0.1491004E-11 GRAD(Rho)z -0.1448844E-12 Laplacian 0.5918221E+00 (-1/4)Del**2(Rho)) -0.1479555E+00 Diamond 0.1212623E+01 Metallicity 0.4937587E+01 Ellipticity 0.3548876E-01 Gb(Abramov) 0.2203942E+00 Vb(Abramov) -0.2928329E+00 Hb(Abramov) -0.7243869E-01 Ex_ueg -0.5892857E-01 Ec_ueg -0.8451574E-02 Delta_ex -0.6368948E-01 Delta_ec 0.1522747E-01 Delta_et -0.2032272E+00 Pxc 0.6972496E+01 Qxc -0.4182538E+01 3,-1 29 3 -1 -1.939803 1.048360 0.468682 Rho 0.4319824E-01 |GRAD(Rho)| 0.1460964E-15 GRAD(Rho)x 0.5132914E-16 GRAD(Rho)y -0.9760509E-16 GRAD(Rho)z 0.9582653E-16 Laplacian 0.1699728E+00 (-1/4)Del**2(Rho)) -0.4249319E-01 Diamond 0.7061384E-01 Metallicity 0.2156142E+01 Ellipticity 0.2760020E-01 Gb(Abramov) 0.4359902E-01 Vb(Abramov) -0.4470485E-01 Hb(Abramov) -0.1105829E-02 Ex_ueg -0.1119455E-01 Ec_ueg -0.2042499E-02 Delta_ex -0.1348692E-01 Delta_ec 0.5068330E-02 Delta_et -0.5142026E-01 Pxc 0.5480808E+01 Qxc -0.2661019E+01 3,-1 30 3 -1 -1.682746 2.147092 -0.470086 Rho 0.1524437E+00 |GRAD(Rho)| 0.6207437E-16 GRAD(Rho)x -0.3930233E-16 GRAD(Rho)y 0.4273789E-16 GRAD(Rho)z -0.2195509E-16 Laplacian 0.6485511E+00 (-1/4)Del**2(Rho)) -0.1621378E+00 Diamond 0.1341186E+01 Metallicity 0.4622227E+01 Ellipticity 0.2754338E-01 Gb(Abramov) 0.2329981E+00 Vb(Abramov) -0.3038585E+00 Hb(Abramov) -0.7086035E-01 Ex_ueg -0.6014473E-01 Ec_ueg -0.8600127E-02 Delta_ex -0.6993689E-01 Delta_ec 0.1640897E-01 Delta_et -0.2189693E+00 Pxc 0.6993470E+01 Qxc -0.4262113E+01 3,-1 31 3 +1 1.383185 0.823974 -0.102976 Rho 0.1620223E-01 |GRAD(Rho)| 0.2204330E-16 GRAD(Rho)x -0.2187852E-16 GRAD(Rho)y 0.5816339E-18 GRAD(Rho)z 0.2626642E-17 Laplacian 0.6451860E-01 (-1/4)Del**2(Rho)) -0.1612965E-01 Diamond 0.2885342E-02 Metallicity 0.1108034E+01 Ellipticity -0.1204353E+01 Gb(Abramov) 0.1373180E-01 Vb(Abramov) -0.1133395E-01 Hb(Abramov) 0.2397851E-02 Ex_ueg -0.3027969E-02 Ec_ueg -0.6568753E-03 Delta_ex -0.3238201E-02 Delta_ec 0.4845739E-03 Delta_et -0.4125285E-02 Pxc 0.4609656E+01 Qxc -0.6682575E+01 3,+1 32 3 +1 -0.607940 1.352995 0.267788 Rho 0.1375828E-01 |GRAD(Rho)| 0.1139471E-16 GRAD(Rho)x 0.6343827E-17 GRAD(Rho)y -0.4828445E-17 GRAD(Rho)z 0.8141337E-17 Laplacian 0.5857244E-01 (-1/4)Del**2(Rho)) -0.1464311E-01 Diamond 0.2988085E-02 Metallicity 0.9293803E+00 Ellipticity -0.1555161E+01 Gb(Abramov) 0.1203024E-01 Vb(Abramov) -0.9417375E-02 Hb(Abramov) 0.2612867E-02 Ex_ueg -0.2434841E-02 Ec_ueg -0.5413338E-03 Delta_ex -0.3023074E-02 Delta_ec 0.8275365E-03 Delta_et -0.6367085E-02 Pxc 0.4497855E+01 Qxc -0.3653101E+01 3,+1 33 3 -1 0.528089 -2.611877 -1.930591 Rho 0.2180795E+00 |GRAD(Rho)| 0.7322125E-15 GRAD(Rho)x -0.1037853E-15 GRAD(Rho)y -0.2189411E-15 GRAD(Rho)z -0.6909620E-15 Laplacian 0.7930601E+00 (-1/4)Del**2(Rho)) -0.1982650E+00 Diamond 0.2510858E+01 Metallicity 0.6865391E+01 Ellipticity 0.2633779E-01 Gb(Abramov) 0.3590378E+00 Vb(Abramov) -0.5198106E+00 Hb(Abramov) -0.1607728E+00 Ex_ueg -0.9694787E-01 Ec_ueg -0.1293699E-01 Delta_ex -0.9353192E-01 Delta_ec 0.1813517E-01 Delta_et -0.2505637E+00 Pxc 0.7493850E+01 Qxc -0.5157487E+01 3,-1 34 3 +1 1.530396 -1.414447 -0.541644 Rho 0.3006355E-01 |GRAD(Rho)| 0.3436215E-15 GRAD(Rho)x 0.2124023E-15 GRAD(Rho)y -0.2602683E-15 GRAD(Rho)z -0.7225928E-16 Laplacian 0.1270847E+00 (-1/4)Del**2(Rho)) -0.3177117E-01 Diamond 0.1746612E-01 Metallicity 0.1576113E+01 Ellipticity -0.1984312E+01 Gb(Abramov) 0.2952660E-01 Vb(Abramov) -0.2728203E-01 Hb(Abramov) 0.2244567E-02 Ex_ueg -0.6904075E-02 Ec_ueg -0.1346886E-02 Delta_ex -0.7968898E-02 Delta_ec 0.1555570E-02 Delta_et -0.1440736E-01 Pxc 0.5125954E+01 Qxc -0.5122815E+01 3,+1 35 3 -1 1.325621 3.208261 -0.798592 Rho 0.2490682E+00 |GRAD(Rho)| 0.3594802E-13 GRAD(Rho)x -0.1082443E-13 GRAD(Rho)y -0.3144360E-13 GRAD(Rho)z 0.1365254E-13 Laplacian 0.8796260E+00 (-1/4)Del**2(Rho)) -0.2199065E+00 Diamond 0.3270134E+01 Metallicity 0.7724058E+01 Ellipticity 0.1662819E-01 Gb(Abramov) 0.4296994E+00 Vb(Abramov) -0.6394924E+00 Hb(Abramov) -0.2097929E+00 Ex_ueg -0.1157380E+00 Ec_ueg -0.1506822E-01 Delta_ex -0.1074000E+00 Delta_ec 0.1937195E-01 Delta_et -0.2693397E+00 Pxc 0.7680935E+01 Qxc -0.5544099E+01 3,-1 36 3 -1 -3.063156 -1.768116 1.057644 Rho 0.2406924E+00 |GRAD(Rho)| 0.1072659E-10 GRAD(Rho)x -0.2196672E-11 GRAD(Rho)y -0.2343100E-11 GRAD(Rho)z 0.1023446E-10 Laplacian 0.8559818E+00 (-1/4)Del**2(Rho)) -0.2139954E+00 Diamond 0.3055882E+01 Metallicity 0.7497549E+01 Ellipticity 0.3411054E-02 Gb(Abramov) 0.4100705E+00 Vb(Abramov) -0.6061456E+00 Hb(Abramov) -0.1960751E+00 Ex_ueg -0.1105779E+00 Ec_ueg -0.1448699E-01 Delta_ex -0.1035933E+00 Delta_ec 0.1906364E-01 Delta_et -0.2648457E+00 Pxc 0.7632909E+01 Qxc -0.5434078E+01 3,-1 37 3 -1 -2.069098 -0.645617 0.619135 Rho 0.3531736E-01 |GRAD(Rho)| 0.5757346E-13 GRAD(Rho)x 0.3534289E-13 GRAD(Rho)y 0.4062211E-13 GRAD(Rho)z 0.2038204E-13 Laplacian 0.1384980E+00 (-1/4)Del**2(Rho)) -0.3462451E-01 Diamond 0.4353075E-01 Metallicity 0.1891545E+01 Ellipticity 0.7304815E-01 Gb(Abramov) 0.3399864E-01 Vb(Abramov) -0.3337277E-01 Hb(Abramov) 0.6258682E-03 Ex_ueg -0.8557943E-02 Ec_ueg -0.1621005E-02 Delta_ex -0.1044035E-01 Delta_ec 0.4107844E-02 Delta_et -0.3946609E-01 Pxc 0.5279404E+01 Qxc -0.2541563E+01 3,-1 38 3 -1 -3.178074 -0.612944 -0.096139 Rho 0.1426560E+00 |GRAD(Rho)| 0.2566575E-13 GRAD(Rho)x 0.6270517E-14 GRAD(Rho)y -0.2428120E-13 GRAD(Rho)z 0.5462116E-14 Laplacian 0.5713723E+00 (-1/4)Del**2(Rho)) -0.1428431E+00 Diamond 0.1098718E+01 Metallicity 0.4697253E+01 Ellipticity 0.3406597E-01 Gb(Abramov) 0.2070571E+00 Vb(Abramov) -0.2712711E+00 Hb(Abramov) -0.6421399E-01 Ex_ueg -0.5505183E-01 Ec_ueg -0.7975062E-02 Delta_ex -0.6070143E-01 Delta_ec 0.1484088E-01 Delta_et -0.1964945E+00 Pxc 0.6902997E+01 Qxc -0.4090150E+01 3,-1 39 3 -1 0.311942 -0.032514 1.799332 Rho 0.1888238E+00 |GRAD(Rho)| 0.2731851E-11 GRAD(Rho)x -0.7717824E-12 GRAD(Rho)y 0.1213055E-11 GRAD(Rho)z -0.2322899E-11 Laplacian 0.5388031E+00 (-1/4)Del**2(Rho)) -0.1347008E+00 Diamond 0.1666579E+01 Metallicity 0.7948358E+01 Ellipticity 0.9550035E-01 Gb(Abramov) 0.2682422E+00 Vb(Abramov) -0.4017836E+00 Hb(Abramov) -0.1335414E+00 Ex_ueg -0.8000686E-01 Ec_ueg -0.1097360E-01 Delta_ex -0.6294665E-01 Delta_ec 0.1585384E-01 Delta_et -0.2263161E+00 Pxc 0.7290847E+01 Qxc -0.3970437E+01 3,-1 40 3 -1 0.447336 -0.071557 0.776601 Rho 0.1887726E+00 |GRAD(Rho)| 0.2313056E-14 GRAD(Rho)x 0.2034717E-14 GRAD(Rho)y 0.8892626E-15 GRAD(Rho)z 0.6475862E-15 Laplacian 0.5965436E+00 (-1/4)Del**2(Rho)) -0.1491359E+00 Diamond 0.1749529E+01 Metallicity 0.7175782E+01 Ellipticity 0.3570543E-01 Gb(Abramov) 0.2777851E+00 Vb(Abramov) -0.4064342E+00 Hb(Abramov) -0.1286492E+00 Ex_ueg -0.7997796E-01 Ec_ueg -0.1097021E-01 Delta_ex -0.6899087E-01 Delta_ec 0.1630984E-01 Delta_et -0.2295961E+00 Pxc 0.7290467E+01 Qxc -0.4230016E+01 3,-1 41 3 -1 0.395609 0.829248 1.215696 Rho 0.2052094E+00 |GRAD(Rho)| 0.2609217E-15 GRAD(Rho)x -0.8998253E-16 GRAD(Rho)y -0.2441056E-15 GRAD(Rho)z 0.1989367E-16 Laplacian 0.7314223E+00 (-1/4)Del**2(Rho)) -0.1828556E+00 Diamond 0.2340974E+01 Metallicity 0.6726263E+01 Ellipticity 0.4485888E-01 Gb(Abramov) 0.3268928E+00 Vb(Abramov) -0.4709301E+00 Hb(Abramov) -0.1440373E+00 Ex_ueg -0.8939533E-01 Ec_ueg -0.1206739E-01 Delta_ex -0.8616110E-01 Delta_ec 0.1922103E-01 Delta_et -0.2723675E+00 Pxc 0.7408009E+01 Qxc -0.4482649E+01 3,-1 42 3 -1 1.957317 1.775178 -0.639352 Rho 0.1147250E+00 |GRAD(Rho)| 0.2210738E-12 GRAD(Rho)x 0.5048490E-13 GRAD(Rho)y -0.2033821E-12 GRAD(Rho)z 0.7043172E-13 Laplacian 0.4649069E+00 (-1/4)Del**2(Rho)) -0.1162267E+00 Diamond 0.6954823E+00 Metallicity 0.4014926E+01 Ellipticity 0.2189561E-01 Gb(Abramov) 0.1552581E+00 Vb(Abramov) -0.1942895E+00 Hb(Abramov) -0.3903138E-01 Ex_ueg -0.4117144E-01 Ec_ueg -0.6225369E-02 Delta_ex -0.4698069E-01 Delta_ec 0.1290430E-01 Delta_et -0.1650440E+00 Pxc 0.6613494E+01 Qxc -0.3640701E+01 3,-1 43 3 -1 0.889484 1.951835 0.209049 Rho 0.8771600E-01 |GRAD(Rho)| 0.1921847E-15 GRAD(Rho)x 0.3015691E-16 GRAD(Rho)y 0.2469609E-16 GRAD(Rho)z -0.1881904E-15 Laplacian 0.3403666E+00 (-1/4)Del**2(Rho)) -0.8509164E-01 Diamond 0.3530296E+00 Metallicity 0.3505885E+01 Ellipticity 0.1157828E-01 Gb(Abramov) 0.1064480E+00 Vb(Abramov) -0.1278044E+00 Hb(Abramov) -0.2135637E-01 Ex_ueg -0.2878438E-01 Ec_ueg -0.4587148E-02 Delta_ex -0.3201196E-01 Delta_ec 0.9461646E-02 Delta_et -0.1141035E+00 Pxc 0.6275005E+01 Qxc -0.3383340E+01 3,-1 44 3 -1 4.247419 -0.404565 -0.238129 Rho 0.1701489E+00 |GRAD(Rho)| 0.5095966E-15 GRAD(Rho)x 0.4755311E-15 GRAD(Rho)y -0.3913885E-16 GRAD(Rho)z -0.1789611E-15 Laplacian 0.6644226E+00 (-1/4)Del**2(Rho)) -0.1661057E+00 Diamond 0.1589908E+01 Metallicity 0.5418560E+01 Ellipticity 0.1180339E+00 Gb(Abramov) 0.2607460E+00 Vb(Abramov) -0.3553864E+00 Hb(Abramov) -0.9464036E-01 Ex_ueg -0.6963440E-01 Ec_ueg -0.9745574E-02 Delta_ex -0.7381405E-01 Delta_ec 0.1668029E-01 Delta_et -0.2266266E+00 Pxc 0.7145233E+01 Qxc -0.4425226E+01 3,-1 45 3 -1 -1.984981 -1.929439 -0.098274 Rho 0.1739903E+00 |GRAD(Rho)| 0.4625180E-13 GRAD(Rho)x 0.3858356E-13 GRAD(Rho)y 0.1719050E-13 GRAD(Rho)z 0.1884211E-13 Laplacian 0.7244661E+00 (-1/4)Del**2(Rho)) -0.1811165E+00 Diamond 0.1745896E+01 Metallicity 0.5157867E+01 Ellipticity 0.9566137E-02 Gb(Abramov) 0.2764402E+00 Vb(Abramov) -0.3717638E+00 Hb(Abramov) -0.9532366E-01 Ex_ueg -0.7173841E-01 Ec_ueg -0.9996539E-02 Delta_ex -0.8064922E-01 Delta_ec 0.1757594E-01 Delta_et -0.2380211E+00 Pxc 0.7176325E+01 Qxc -0.4588616E+01 3,-1 46 3 +1 -2.372288 -0.084990 0.378074 Rho 0.2692847E-01 |GRAD(Rho)| 0.1043576E-14 GRAD(Rho)x -0.4937611E-15 GRAD(Rho)y -0.8712642E-15 GRAD(Rho)z -0.2935127E-15 Laplacian 0.1085807E+00 (-1/4)Del**2(Rho)) -0.2714517E-01 Diamond 0.1549399E-01 Metallicity 0.1535371E+01 Ellipticity -0.3389949E+01 Gb(Abramov) 0.2504310E-01 Vb(Abramov) -0.2294103E-01 Hb(Abramov) 0.2102074E-02 Ex_ueg -0.5961203E-02 Ec_ueg -0.1186291E-02 Delta_ex -0.6865493E-02 Delta_ec 0.1800867E-02 Delta_et -0.1619375E-01 Pxc 0.5025075E+01 Qxc -0.3812326E+01 3,+1 47 3 -1 0.030070 2.330667 -0.786605 Rho 0.1390995E+00 |GRAD(Rho)| 0.9121036E-16 GRAD(Rho)x -0.7909255E-16 GRAD(Rho)y 0.4539673E-16 GRAD(Rho)z -0.1683901E-17 Laplacian 0.5844885E+00 (-1/4)Del**2(Rho)) -0.1461221E+00 Diamond 0.1095202E+01 Metallicity 0.4402639E+01 Ellipticity 0.1866273E-01 Gb(Abramov) 0.2046353E+00 Vb(Abramov) -0.2631484E+00 Hb(Abramov) -0.5851311E-01 Ex_ueg -0.5322951E-01 Ec_ueg -0.7749418E-02 Delta_ex -0.6176808E-01 Delta_ec 0.1537005E-01 Delta_et -0.2029146E+00 Pxc 0.6868839E+01 Qxc -0.4018731E+01 3,-1 48 3 -1 0.759095 -1.485874 -0.415633 Rho 0.6072459E-01 |GRAD(Rho)| 0.1191326E-15 GRAD(Rho)x -0.7946016E-17 GRAD(Rho)y -0.1187371E-15 GRAD(Rho)z -0.5563312E-17 Laplacian 0.2732390E+00 (-1/4)Del**2(Rho)) -0.6830975E-01 Diamond 0.1893797E+00 Metallicity 0.2365982E+01 Ellipticity 0.1086451E+00 Gb(Abramov) 0.7247644E-01 Vb(Abramov) -0.7664314E-01 Hb(Abramov) -0.4166691E-02 Ex_ueg -0.1762806E-01 Ec_ueg -0.3015744E-02 Delta_ex -0.2392586E-01 Delta_ec 0.8663007E-02 Delta_et -0.9627632E-01 Pxc 0.5845344E+01 Qxc -0.2761843E+01 3,-1 49 3 -1 2.931245 -1.155313 -0.593816 Rho 0.1988891E+00 |GRAD(Rho)| 0.5545911E-14 GRAD(Rho)x 0.4939029E-14 GRAD(Rho)y 0.2448237E-14 GRAD(Rho)z 0.6076682E-15 Laplacian 0.7370643E+00 (-1/4)Del**2(Rho)) -0.1842661E+00 Diamond 0.2097257E+01 Metallicity 0.6335672E+01 Ellipticity 0.3580146E-01 Gb(Abramov) 0.3174190E+00 Vb(Abramov) -0.4505719E+00 Hb(Abramov) -0.1331529E+00 Ex_ueg -0.8574320E-01 Ec_ueg -0.1164371E-01 Delta_ex -0.8495446E-01 Delta_ec 0.1739317E-01 Delta_et -0.2390700E+00 Pxc 0.7363908E+01 Qxc -0.4884358E+01 3,-1 50 3 -1 -0.467477 0.238594 1.172529 Rho 0.2141553E+00 |GRAD(Rho)| 0.1307206E-15 GRAD(Rho)x 0.1269711E-15 GRAD(Rho)y -0.2041296E-17 GRAD(Rho)z -0.3101667E-16 Laplacian 0.8378027E+00 (-1/4)Del**2(Rho)) -0.2094507E+00 Diamond 0.2823677E+01 Metallicity 0.6305013E+01 Ellipticity 0.3165810E-01 Gb(Abramov) 0.3597320E+00 Vb(Abramov) -0.5100133E+00 Hb(Abramov) -0.1502813E+00 Ex_ueg -0.9462881E-01 Ec_ueg -0.1267087E-01 Delta_ex -0.9976304E-01 Delta_ec 0.2178408E-01 Delta_et -0.3102017E+00 Pxc 0.7468219E+01 Qxc -0.4579630E+01 3,-1 51 3 -1 0.860348 -3.386321 -0.632291 Rho 0.2178010E+00 |GRAD(Rho)| 0.1431004E-14 GRAD(Rho)x -0.4609486E-15 GRAD(Rho)y 0.1158253E-14 GRAD(Rho)z -0.7026714E-15 Laplacian 0.7940208E+00 (-1/4)Del**2(Rho)) -0.1985052E+00 Diamond 0.2510148E+01 Metallicity 0.6842494E+01 Ellipticity 0.2736487E-01 Gb(Abramov) 0.3587152E+00 Vb(Abramov) -0.5189252E+00 Hb(Abramov) -0.1602100E+00 Ex_ueg -0.9678281E-01 Ec_ueg -0.1291807E-01 Delta_ex -0.9361501E-01 Delta_ec 0.1816490E-01 Delta_et -0.2509593E+00 Pxc 0.7492046E+01 Qxc -0.5153622E+01 3,-1 52 3 -1 3.204450 -0.572146 0.864303 Rho 0.2443144E+00 |GRAD(Rho)| 0.4706597E-14 GRAD(Rho)x 0.5510796E-15 GRAD(Rho)y 0.9051733E-15 GRAD(Rho)z -0.4585742E-14 Laplacian 0.8824184E+00 (-1/4)Del**2(Rho)) -0.2206046E+00 Diamond 0.3212930E+01 Metallicity 0.7456247E+01 Ellipticity 0.4848831E-02 Gb(Abramov) 0.4212168E+00 Vb(Abramov) -0.6218290E+00 Hb(Abramov) -0.2006122E+00 Ex_ueg -0.1128021E+00 Ec_ueg -0.1473786E-01 Delta_ex -0.1072388E+00 Delta_ec 0.1961679E-01 Delta_et -0.2729033E+00 Pxc 0.7653896E+01 Qxc -0.5466682E+01 3,-1 53 3 -1 -3.478162 -2.082559 -0.340670 Rho 0.2397999E+00 |GRAD(Rho)| 0.4987840E-15 GRAD(Rho)x 0.5095750E-16 GRAD(Rho)y 0.1347121E-15 GRAD(Rho)z 0.4775368E-15 Laplacian 0.8763376E+00 (-1/4)Del**2(Rho)) -0.2190844E+00 Diamond 0.3087291E+01 Metallicity 0.7278189E+01 Ellipticity 0.1715781E-01 Gb(Abramov) 0.4118126E+00 Vb(Abramov) -0.6045407E+00 Hb(Abramov) -0.1927281E+00 Ex_ueg -0.1100315E+00 Ec_ueg -0.1442528E-01 Delta_ex -0.1058086E+00 Delta_ec 0.1927863E-01 Delta_et -0.2666593E+00 Pxc 0.7627685E+01 Qxc -0.5488388E+01 3,-1 54 3 +1 -0.638492 -0.994796 0.291428 Rho 0.1078136E-01 |GRAD(Rho)| 0.1754130E-16 GRAD(Rho)x 0.1672107E-16 GRAD(Rho)y 0.5098582E-17 GRAD(Rho)z -0.1451814E-17 Laplacian 0.4765445E-01 (-1/4)Del**2(Rho)) -0.1191361E-01 Diamond 0.1853464E-02 Metallicity 0.7608500E+00 Ellipticity -0.1472329E+01 Gb(Abramov) 0.9453153E-02 Vb(Abramov) -0.6992694E-02 Hb(Abramov) 0.2460459E-02 Ex_ueg -0.1759070E-02 Ec_ueg -0.4036087E-03 Delta_ex -0.2345641E-02 Delta_ec 0.7402921E-03 Delta_et -0.5308178E-02 Pxc 0.4358355E+01 Qxc -0.3168535E+01 3,+1 55 3 +1 1.692955 -0.454833 1.495407 Rho 0.1160170E-01 |GRAD(Rho)| 0.1132225E-14 GRAD(Rho)x -0.5334546E-15 GRAD(Rho)y 0.9844014E-15 GRAD(Rho)z -0.1682682E-15 Laplacian 0.5172070E-01 (-1/4)Del**2(Rho)) -0.1293018E-01 Diamond 0.2016871E-02 Metallicity 0.7921690E+00 Ellipticity -0.1386292E+01 Gb(Abramov) 0.1032726E-01 Vb(Abramov) -0.7724353E-02 Hb(Abramov) 0.2602911E-02 Ex_ueg -0.1939755E-02 Ec_ueg -0.4412132E-03 Delta_ex -0.2531324E-02 Delta_ec 0.6919197E-03 Delta_et -0.5129419E-02 Pxc 0.4396413E+01 Qxc -0.3658408E+01 3,+1 56 3 -1 1.710249 -2.128011 -1.013294 Rho 0.8421213E-01 |GRAD(Rho)| 0.1573929E-15 GRAD(Rho)x 0.1466383E-15 GRAD(Rho)y 0.5664618E-16 GRAD(Rho)z 0.7806044E-17 Laplacian 0.3672262E+00 (-1/4)Del**2(Rho)) -0.9180656E-01 Diamond 0.3908608E+00 Metallicity 0.3036015E+01 Ellipticity 0.4131109E-01 Gb(Abramov) 0.1076587E+00 Vb(Abramov) -0.1235109E+00 Hb(Abramov) -0.1585216E-01 Ex_ueg -0.2726159E-01 Ec_ueg -0.4379059E-02 Delta_ex -0.3482460E-01 Delta_ec 0.1138440E-01 Delta_et -0.1371202E+00 Pxc 0.6225445E+01 Qxc -0.3058976E+01 3,-1 57 3 -1 -0.333031 -2.372395 -0.628144 Rho 0.1101960E+00 |GRAD(Rho)| 0.6186421E-14 GRAD(Rho)x -0.1136583E-14 GRAD(Rho)y 0.7345233E-15 GRAD(Rho)z 0.6036594E-14 Laplacian 0.5025368E+00 (-1/4)Del**2(Rho)) -0.1256342E+00 Diamond 0.7370467E+00 Metallicity 0.3473134E+01 Ellipticity 0.1616947E-01 Gb(Abramov) 0.1564802E+00 Vb(Abramov) -0.1873262E+00 Hb(Abramov) -0.3084599E-01 Ex_ueg -0.3901869E-01 Ec_ueg -0.5946722E-02 Delta_ex -0.5061823E-01 Delta_ec 0.1463591E-01 Delta_et -0.1865628E+00 Pxc 0.6561378E+01 Qxc -0.3458495E+01 3,-1 58 3 -1 2.043750 -0.455580 0.021185 Rho 0.4851559E-01 |GRAD(Rho)| 0.2969122E-16 GRAD(Rho)x -0.2965124E-16 GRAD(Rho)y 0.7244514E-18 GRAD(Rho)z -0.1359329E-17 Laplacian 0.1899501E+00 (-1/4)Del**2(Rho)) -0.4748753E-01 Diamond 0.8722643E-01 Metallicity 0.2341221E+01 Ellipticity 0.5855829E-01 Gb(Abramov) 0.5018815E-01 Vb(Abramov) -0.5288878E-01 Hb(Abramov) -0.2700625E-02 Ex_ueg -0.1306853E-01 Ec_ueg -0.2332987E-02 Delta_ex -0.1528393E-01 Delta_ec 0.5244552E-02 Delta_et -0.5476033E-01 Pxc 0.5601631E+01 Qxc -0.2914248E+01 3,-1 59 3 -1 2.049392 -0.630225 2.234867 Rho 0.2300732E-01 |GRAD(Rho)| 0.9575133E-15 GRAD(Rho)x -0.8983790E-15 GRAD(Rho)y 0.2151035E-15 GRAD(Rho)z -0.2519475E-15 Laplacian 0.8125690E-01 (-1/4)Del**2(Rho)) -0.2031422E-01 Diamond 0.2127273E-01 Metallicity 0.1578325E+01 Ellipticity 0.7276486E-01 Gb(Abramov) 0.1888656E-01 Vb(Abramov) -0.1745889E-01 Hb(Abramov) 0.1427668E-02 Ex_ueg -0.4832885E-02 Ec_ueg -0.9889187E-03 Delta_ex -0.6373958E-02 Delta_ec 0.3933444E-02 Delta_et -0.3328281E-01 Pxc 0.4887040E+01 Qxc -0.1620453E+01 3,-1 60 3 -1 2.990040 0.516094 -0.281412 Rho 0.1772416E+00 |GRAD(Rho)| 0.3399619E-14 GRAD(Rho)x 0.3188923E-14 GRAD(Rho)y 0.1141773E-14 GRAD(Rho)z -0.2907424E-15 Laplacian 0.7034285E+00 (-1/4)Del**2(Rho)) -0.1758571E+00 Diamond 0.1727701E+01 Metallicity 0.5478595E+01 Ellipticity 0.4091809E-01 Gb(Abramov) 0.2778131E+00 Vb(Abramov) -0.3797690E+00 Hb(Abramov) -0.1019560E+00 Ex_ueg -0.7353135E-01 Ec_ueg -0.1020962E-01 Delta_ex -0.7862759E-01 Delta_ec 0.1690310E-01 Delta_et -0.2291320E+00 Pxc 0.7202165E+01 Qxc -0.4651668E+01 3,-1 61 3 -1 -3.138993 2.406351 -0.760484 Rho 0.2417328E+00 |GRAD(Rho)| 0.2648665E-15 GRAD(Rho)x 0.2585822E-15 GRAD(Rho)y -0.3702550E-16 GRAD(Rho)z 0.4380177E-16 Laplacian 0.8917690E+00 (-1/4)Del**2(Rho)) -0.2229423E+00 Diamond 0.3161463E+01 Metallicity 0.7248590E+01 Ellipticity 0.2056132E-01 Gb(Abramov) 0.4179643E+00 Vb(Abramov) -0.6129864E+00 Hb(Abramov) -0.1950221E+00 Ex_ueg -0.1112157E+00 Ec_ueg -0.1455898E-01 Delta_ex -0.1078416E+00 Delta_ec 0.1947057E-01 Delta_et -0.2689308E+00 Pxc 0.7638972E+01 Qxc -0.5538698E+01 3,-1 62 3 -1 -2.801016 2.307035 0.679864 Rho 0.2444237E+00 |GRAD(Rho)| 0.1404507E-15 GRAD(Rho)x 0.6960578E-16 GRAD(Rho)y -0.8283305E-16 GRAD(Rho)z 0.8955510E-16 Laplacian 0.8669969E+00 (-1/4)Del**2(Rho)) -0.2167492E+00 Diamond 0.3160939E+01 Metallicity 0.7594533E+01 Ellipticity 0.3019908E-02 Gb(Abramov) 0.4188510E+00 Vb(Abramov) -0.6209528E+00 Hb(Abramov) -0.2021018E+00 Ex_ueg -0.1128694E+00 Ec_ueg -0.1474545E-01 Delta_ex -0.1053897E+00 Delta_ec 0.1929420E-01 Delta_et -0.2685215E+00 Pxc 0.7654524E+01 Qxc -0.5462247E+01 3,-1 63 3 -1 1.090621 2.064888 -1.754267 Rho 0.2412727E+00 |GRAD(Rho)| 0.2004338E-15 GRAD(Rho)x -0.9737491E-16 GRAD(Rho)y 0.6700369E-16 GRAD(Rho)z -0.1618714E-15 Laplacian 0.8938495E+00 (-1/4)Del**2(Rho)) -0.2234624E+00 Diamond 0.3167178E+01 Metallicity 0.7208790E+01 Ellipticity 0.3351513E-01 Gb(Abramov) 0.4174571E+00 Vb(Abramov) -0.6114519E+00 Hb(Abramov) -0.1939947E+00 Ex_ueg -0.1109335E+00 Ec_ueg -0.1452713E-01 Delta_ex -0.1080689E+00 Delta_ec 0.1957995E-01 Delta_et -0.2706643E+00 Pxc 0.7636294E+01 Qxc -0.5519365E+01 3,-1 64 3 -1 5.613170 -0.330207 0.106430 Rho 0.3293460E+00 |GRAD(Rho)| 0.1121797E-13 GRAD(Rho)x 0.4931023E-14 GRAD(Rho)y -0.9481238E-14 GRAD(Rho)z 0.3410871E-14 Laplacian -0.1796321E+01 (-1/4)Del**2(Rho)) 0.4490802E+00 Diamond 0.6413743E+01 Metallicity -0.6025363E+01 Ellipticity 0.1203991E-02 Gb(Abramov) 0.1515917E+00 Vb(Abramov) -0.7522636E+00 Hb(Abramov) -0.6006719E+00 Ex_ueg -0.1679790E+00 Ec_ueg -0.2083474E-01 Delta_ex 0.1812103E+00 Delta_ec 0.6214524E-01 Delta_et -0.1494682E+01 Pxc 0.8062447E+01 Qxc 0.2915916E+01 3,-1 65 3 -1 1.265497 -0.579960 2.655116 Rho 0.3209640E+00 |GRAD(Rho)| 0.6709226E-15 GRAD(Rho)x 0.5231343E-15 GRAD(Rho)y 0.6577793E-16 GRAD(Rho)z -0.4148987E-15 Laplacian -0.1707994E+01 (-1/4)Del**2(Rho)) 0.4269985E+00 Diamond 0.5939474E+01 Metallicity -0.6070448E+01 Ellipticity 0.9005342E-02 Gb(Abramov) 0.1473464E+00 Vb(Abramov) -0.7216912E+00 Hb(Abramov) -0.5743449E+00 Ex_ueg -0.1623031E+00 Ec_ueg -0.2021592E-01 Delta_ex 0.1704732E+00 Delta_ec 0.5925949E-01 Delta_et -0.1409638E+01 Pxc 0.8028482E+01 Qxc 0.2876725E+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 62 51 57 33 48 56 42 60 35 47 63 43 37 29 50 45 38 36 53 61 30 28 52 59 58 49 44 40 39 41 65 64 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 27 18 21 24 18 23 25 27 26 1.737648 1.782323 2.014976 1.781904 2.260912 2.132273 2.019238 1.851037 1.730029 1.937025 1.742418 2.145440 2.507576 2.427707 1.531429 1.851287 1.936178 1.743434 1.743684 1.740564 1.899426 1.917855 1.737096 1.967580 2.385073 1.815150 1.870616 1.589029 1.596606 1.554385 0.993108 0.980675 1.737709 1.782364 2.015101 1.781948 2.262155 2.132689 2.019801 1.851518 1.730127 1.937484 1.742451 2.146822 2.508849 2.429321 1.531514 1.851364 1.936813 1.743489 1.743713 1.740584 1.899718 1.918435 1.737157 1.997090 2.386021 1.815549 1.872088 1.589164 1.597308 1.554524 0.993390 0.980918 21 22 25 22 27 25 25 22 21 23 21 25 29 27 21 22 25 21 21 21 23 23 21 26 27 22 23 19 21 22 19 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O Ta O W O O O W O W O W O O P O O O O O O O O O O H H -0.7820 2.1172 -0.9694 2.3421 -0.9049 -0.9584 -0.7495 2.3947 -0.7768 2.4110 -0.7871 2.5869 -1.0170 -0.9065 2.0480 -1.0032 -1.0214 -1.0471 -0.8042 -0.7981 -0.9490 -0.7526 -0.6972 -0.7191 -0.8993 0.3163 0.3268 1.9687 2.1227 1.9397 2.1315 1.9477 1.8988 1.9722 2.1018 1.9664 2.1039 1.9767 2.0747 1.9253 1.9477 2.5835 1.9256 1.9388 1.8930 1.9661 1.9639 1.9499 1.9673 1.8683 1.8792 1.9102 0.5853 0.5535 4.7771 6.0998 4.9961 6.1280 4.9284 5.0208 4.7395 6.1132 4.7746 6.1058 4.7718 6.0863 5.0636 4.9299 7.5427 5.0469 5.0489 5.1155 4.8028 4.7990 4.9639 4.7494 4.7853 4.8076 4.9462 0.0984 0.1197 0.0362 2.6308 0.0336 3.3718 0.0288 0.0388 0.0378 3.3636 0.0359 3.3526 0.0385 3.2247 0.0281 0.0288 0.8258 0.0307 0.0338 0.0387 0.0353 0.0352 0.0353 0.0359 0.0436 0.0323 0.0429 0.0000 0.0000 0.0000 14.0295 0.0000 14.0267 0.0000 0.0000 0.0000 14.0268 0.0000 14.0267 0.0000 14.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O Ta O W O O O W O W O W O O P O O O O O O O O O O H H -0.816695 2.270504 -0.928867 2.456344 -0.975334 -0.982560 -0.779285 2.436170 -0.816833 2.448252 -0.751511 2.488807 -1.000938 -0.975937 2.011369 -0.973966 -0.955237 -1.029877 -0.839952 -0.840460 -0.914329 -0.810113 -0.526882 -0.519280 -0.935327 0.155124 0.106812 -0.699283 1.830854 -0.716071 1.944233 -0.885822 -0.775693 -0.641830 1.930517 -0.708066 1.938307 -0.616675 1.925998 -0.757500 -0.879556 1.582380 -0.726982 -0.748010 -0.806441 -0.725339 -0.732839 -0.729411 -0.708187 -0.629446 -0.677376 -0.792463 0.441081 0.363621 -0.705821 1.946941 -0.830365 2.043043 -0.908339 -0.835547 -0.634994 2.053262 -0.711750 2.073484 -0.754141 2.196530 -0.893381 -0.888735 1.667810 -0.855054 -0.820269 -0.837340 -0.728738 -0.731376 -0.812278 -0.716611 -0.697463 -0.690149 -0.836775 0.437576 0.470482 16.02473567 7.20509823 7.73467876 19.19715732 29.89945532 1.67304625 20.11801141 -52.77025062 -11.70617813 22.87079531 -187.3943 194.1673 -28.3782 -194.1916 -7.1610 -222.9579 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 Apr24-2024 12:28:26 Nodes: 1 Procs: 1 0 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Apr24-2024 12:28:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr24-2024 12:28:28 Nodes: 1 Procs: 1 Apr24-2024 12:28:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 12:28:30 Nodes: 1 Procs: 1 Apr24-2024 12:28:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 12:28:33 Nodes: 1 Procs: 1 Apr24-2024 12:28:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 12:28:34 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -7.24662155 -7.63671983 -7.94470816 -8.06116490 -8.11803352 -8.13926714 -8.16265913 -8.16910405 -8.17298082 -8.17730875 -8.17887977 -8.18101758 -8.18298386 -8.18401158 -8.18449363 -8.18509357 -8.18572122 -8.18634028 -8.18664022 -8.18701518 -8.18703570 -8.18755871 -8.18780044 -8.18857905 -8.18886172 -8.18921715 -8.18916540 -8.18922554 -8.18922592 -8.18923720 -8.18925002 -8.18926047 -8.18927282 -8.18926085 -8.18927741 -8.18933136 -8.18936157 -8.18942853 -8.18948868 -8.18962948 -8.18979778 -8.19006990 -8.19042868 -8.19081613 -8.19114073 -8.19072550 -8.19107436 -8.19155536 -8.19205770 -8.19237692 -8.19258006 -8.19268428 -8.19277088 -8.19288020 -8.19291354 -8.19297435 -8.19303040 -8.19304674 -8.19317665 -8.19331645 -8.19340952 -8.19343727 -8.19345964 -8.19347187 -8.19347224 -8.19347979 -8.19349137 -8.19351043 -8.19352711 -8.19354596 -8.19355239 -8.19355302 -8.19354582 -8.19353893 -8.19353820 -8.19355108 GEOMETRY CONVERGED