ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 09:30:29 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 Mar27-2024 09:30:29 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 09:30:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 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 Mar27-2024 09:30:29 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 0 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 09:30:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar27-2024 09:30:29 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 0 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 09:30:31 Nodes: 1 Procs: 1 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 09:30:32 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 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 Mar27-2024 09:30:29 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 0 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 09:30:31 Nodes: 1 Procs: 1 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Mar27-2024 09:30:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 09:30:35 Hydrogen (TZP) 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) 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 Mar27-2024 09:30:29 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 0 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 09:30:31 Nodes: 1 Procs: 1 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Mar27-2024 09:30:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 09:30:35 Nodes: 1 Procs: 1 Mar27-2024 09:30:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 09:30:36 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1078.362361 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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 Mar27-2024 09:30:35 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar27-2024 09:30:33 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Mar27-2024 09:30:32 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar27-2024 09:30:30 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar27-2024 09:30:30 1 1 Hydrogen TZP 1 1 -6.93501942 0.47493630 0.00100000 F 0.15014366 0.00066667 F 0.47493630 0.15014366 0.16283231 0.01000000 F 0.05919103 0.00666667 F Cartesian 1078.362361 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5.931140 23.253984 58.393119 21.704878 75.136991 119.175231 24.383224 25.957230 55.579987 116.246877 135.191247 161.588531 76.437996 933.407455 31.710006 2428.587960 1096.217883 3055.945813 610.812122 199.513548 335.708751 117.392017 186.128479 764.144246 777.799125 594.137648 267.502819 370.764574 166.486201 116.740552 243.081033 104.826766 429.097149 795.459167 274.944696 608.600658 -89.103 -30.855 -25.746 -8.816 164.898 53.221 54.357 45.205 0.246 0.035 0.041 -0.038 0.194 0.048 0.028 -0.022 0.094 0.029 0.055 0.009 104.255 4.283 5.328 1.940 0.01021358 0.00520140 0.00334147 0.00378914 9.925548 48.524094 29.883996 48.997588 1.000000 298.150000 18157.0876 23597.8749 37117.2701 1 NOSYM 298.15 46.824 38.006 121.381 206.211 0.889 0.889 71.833 73.610 2.981 2.981 100.586 106.548 1078.362361 AuxInfo=1/1/N:10;4;23,6,18,25,15;24;1;3;5;7;9;11;13;14;16;17;19;20;21;22;2;8;12/E:;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:27nO1WOMoO1OO1WO1MoO1WOO1P4OOOO1O1OO1OOOHH/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;s24;s23;/rC:-2.9644,2.2211,1.6705;.8414,-2.9941,-.2848;2.4037,1.2127,-.6997;.966,2.6522,-.6188;1.2288,-3.8795,1.1532;-1.2346,.0761,.639;1.6567,4.0693,.066;-2.5208,-1.3481,-.3982;-3.7492,3.2438,-.7593;-2.6743,2.1023,-.0304;3.9443,-.5146,1.0785;3.1116,-.4552,-.4189;-.9598,-2.4556,-.0897;.7078,-4.1991,-1.5294;.1614,.1339,1.3102;-.9442,2.7866,-.4816;-3.2648,.4395,-.7409;1.1664,-.8566,.5972;-3.6565,-2.0092,.7298;-2.9598,-1.9931,-1.9528;2.5123,-2.1819,-.9212;1.0875,2.8743,-2.3325;-.0787,-.3717,2.8044;4.5021,-.3657,-1.6761;.7249,1.5578,1.2814;5.4107,-.6432,-1.4337;.7417,-.3756,3.3433;/R:/0/N:10,4,1,9,7,22,23,5,14,19,20,24,11,16,17,25,3,6,18,13,21,15,2,8,12/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.1,4.1,5.1,6.1,8.1,9.1,10.1,11.1,13.1,22.4 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 -7.961 -7.930 -7.788 -7.705 -7.606 -7.568 -7.432 -7.335 -7.281 -7.235 -4.099 -3.865 -3.637 -3.424 -3.350 -3.239 -2.850 -2.830 -2.694 -2.407 A A A A A A A A A A A A A A A A A A A A 0.00000000034870 0.00029560108691 0.00018560756537 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 74 74 74 42 42 15 1 1 -2.964435 2.221085 1.670475 2.403651 1.212727 -0.699665 1.228763 -3.879491 1.153219 -1.234560 0.076101 0.639020 1.656696 4.069253 0.066002 -3.749161 3.243809 -0.759254 3.944298 -0.514628 1.078462 -0.959813 -2.455607 -0.089711 0.707803 -4.199134 -1.529407 -0.944210 2.786572 -0.481592 -3.264755 0.439518 -0.740928 1.166389 -0.856596 0.597172 -3.656454 -2.009240 0.729762 -2.959816 -1.993085 -1.952789 2.512330 -2.181912 -0.921176 1.087456 2.874255 -2.332490 -0.078736 -0.371666 2.804449 4.502112 -0.365741 -1.676100 0.724891 1.557816 1.281434 0.841384 -2.994138 -0.284782 -2.520789 -1.348148 -0.398179 3.111578 -0.455213 -0.418940 0.965962 2.652206 -0.618810 -2.674253 2.102308 -0.030376 0.161449 0.133895 1.310154 5.410682 -0.643240 -1.433727 0.741738 -0.375605 3.343278 1 3 -3 -2.964435 2.221085 1.670475 Rho 0.3194789E+03 3,-3 2 3 -3 2.403651 1.212727 -0.699665 Rho 0.3189165E+03 3,-3 3 3 -3 1.228763 -3.879491 1.153219 Rho 0.3193677E+03 3,-3 4 3 -3 -1.234560 0.076101 0.639020 Rho 0.3187113E+03 3,-3 5 3 -3 1.656696 4.069253 0.066002 Rho 0.3195351E+03 3,-3 6 3 -3 -3.749161 3.243809 -0.759254 Rho 0.3194770E+03 3,-3 7 3 -3 3.944298 -0.514628 1.078462 Rho 0.3194657E+03 3,-3 8 3 -3 -0.959813 -2.455607 -0.089711 Rho 0.3187573E+03 3,-3 9 3 -3 0.707803 -4.199134 -1.529407 Rho 0.3193467E+03 3,-3 10 3 -3 -0.944210 2.786572 -0.481592 Rho 0.3189086E+03 3,-3 11 3 -3 -3.264755 0.439518 -0.740928 Rho 0.3189705E+03 3,-3 12 3 -3 1.166389 -0.856596 0.597172 Rho 0.3187209E+03 3,-3 13 3 -3 -3.656454 -2.009240 0.729762 Rho 0.3193722E+03 3,-3 14 3 -3 -2.959816 -1.993085 -1.952789 Rho 0.3193454E+03 3,-3 15 3 -3 2.512330 -2.181912 -0.921176 Rho 0.3189403E+03 3,-3 16 3 -3 1.087456 2.874255 -2.332490 Rho 0.3195016E+03 3,-3 17 3 -3 -0.078736 -0.371666 2.804449 Rho 0.3186689E+03 3,-3 18 3 -3 4.502112 -0.365741 -1.676100 Rho 0.3186945E+03 3,-3 19 3 -3 0.724891 1.557816 1.281434 Rho 0.3188961E+03 3,-3 20 3 -3 0.841384 -2.994138 -0.284782 Rho 0.4361416E+07 3,-3 21 3 -3 -2.520789 -1.348148 -0.398179 Rho 0.4361415E+07 3,-3 22 3 -3 3.111578 -0.455213 -0.418940 Rho 0.4361415E+07 3,-3 23 3 -3 0.965962 2.652206 -0.618810 Rho 0.1240645E+06 3,-3 24 3 -3 -2.674253 2.102308 -0.030376 Rho 0.1240649E+06 3,-3 25 3 -3 0.161449 0.133895 1.310154 Rho 0.2439541E+04 3,-3 26 3 -3 5.410682 -0.643240 -1.433727 Rho 0.4502968E+00 3,-3 27 3 -3 0.741738 -0.375605 3.343278 Rho 0.4506059E+00 3,-3 28 3 -1 -1.827281 -0.621776 0.149441 Rho 0.7540839E-01 |GRAD(Rho)| 0.5613986E-13 GRAD(Rho)x 0.4341123E-13 GRAD(Rho)y 0.2293346E-13 GRAD(Rho)z 0.2722508E-13 Laplacian 0.3217883E+00 (-1/4)Del**2(Rho)) -0.8044708E-01 Diamond 0.2831579E+00 Metallicity 0.2882321E+01 Ellipticity 0.5328917E-01 Gb(Abramov) 0.9227710E-01 Vb(Abramov) -0.1041071E+00 Hb(Abramov) -0.1183002E-01 Ex_ueg -0.2352942E-01 Ec_ueg -0.3861301E-02 Delta_ex -0.2936881E-01 Delta_ec 0.9467351E-02 Delta_et -0.1106492E+00 Pxc 0.6093652E+01 Qxc -0.3102115E+01 3,-1 29 3 -1 -1.682119 -1.925402 -0.238563 Rho 0.1377253E+00 |GRAD(Rho)| 0.1175609E-11 GRAD(Rho)x 0.9583680E-12 GRAD(Rho)y -0.6562228E-12 GRAD(Rho)z 0.1815480E-12 Laplacian 0.5906174E+00 (-1/4)Del**2(Rho)) -0.1476543E+00 Diamond 0.1094219E+01 Metallicity 0.4285449E+01 Ellipticity 0.1262445E-01 Gb(Abramov) 0.2038971E+00 Vb(Abramov) -0.2601398E+00 Hb(Abramov) -0.5624274E-01 Ex_ueg -0.5252950E-01 Ec_ueg -0.7662446E-02 Delta_ex -0.6227312E-01 Delta_ec 0.1558146E-01 Delta_et -0.2054126E+00 Pxc 0.6855447E+01 Qxc -0.3996617E+01 3,-1 30 3 +1 -0.336454 -1.211452 0.400538 Rho 0.1267021E-01 |GRAD(Rho)| 0.7112282E-15 GRAD(Rho)x 0.7085455E-15 GRAD(Rho)y -0.6106001E-16 GRAD(Rho)z 0.8969232E-17 Laplacian 0.5880716E-01 (-1/4)Del**2(Rho)) -0.1470179E-01 Diamond 0.2748049E-02 Metallicity 0.8069058E+00 Ellipticity -0.1441503E+01 Gb(Abramov) 0.1177835E-01 Vb(Abramov) -0.8854917E-02 Hb(Abramov) 0.2923437E-02 Ex_ueg -0.2181542E-02 Ec_ueg -0.4905962E-03 Delta_ex -0.2988691E-02 Delta_ec 0.8637157E-03 Delta_et -0.6488011E-02 Pxc 0.4446717E+01 Qxc -0.3460271E+01 3,+1 31 3 -1 -0.116501 -2.693419 -0.187081 Rho 0.1565531E+00 |GRAD(Rho)| 0.8497895E-16 GRAD(Rho)x -0.3922101E-16 GRAD(Rho)y 0.6705790E-16 GRAD(Rho)z 0.3444375E-16 Laplacian 0.6626795E+00 (-1/4)Del**2(Rho)) -0.1656699E+00 Diamond 0.1419201E+01 Metallicity 0.4728745E+01 Ellipticity 0.1595706E-01 Gb(Abramov) 0.2410150E+00 Vb(Abramov) -0.3163602E+00 Hb(Abramov) -0.7534513E-01 Ex_ueg -0.6231617E-01 Ec_ueg -0.8864320E-02 Delta_ex -0.7197151E-01 Delta_ec 0.1672753E-01 Delta_et -0.2241965E+00 Pxc 0.7030000E+01 Qxc -0.4302579E+01 3,-1 32 3 -1 0.984726 -1.880187 0.179935 Rho 0.5328930E-01 |GRAD(Rho)| 0.1296828E-13 GRAD(Rho)x -0.9866004E-15 GRAD(Rho)y -0.1220682E-13 GRAD(Rho)z -0.4265729E-14 Laplacian 0.2170424E+00 (-1/4)Del**2(Rho)) -0.5426059E-01 Diamond 0.1209998E+00 Metallicity 0.2395900E+01 Ellipticity 0.4106839E-02 Gb(Abramov) 0.5784089E-01 Vb(Abramov) -0.6142118E-01 Hb(Abramov) -0.3580295E-02 Ex_ueg -0.1481057E-01 Ec_ueg -0.2597485E-02 Delta_ex -0.1819528E-01 Delta_ec 0.6536016E-02 Delta_et -0.7009574E-01 Pxc 0.5701888E+01 Qxc -0.2783848E+01 3,-1 33 3 -1 -1.925260 1.057337 0.308452 Rho 0.2900771E-01 |GRAD(Rho)| 0.7604102E-16 GRAD(Rho)x -0.4436388E-16 GRAD(Rho)y 0.3285021E-16 GRAD(Rho)z -0.5229671E-16 Laplacian 0.1203317E+00 (-1/4)Del**2(Rho)) -0.3008293E-01 Diamond 0.2924940E-01 Metallicity 0.1568275E+01 Ellipticity 0.2410605E+00 Gb(Abramov) 0.2791834E-01 Vb(Abramov) -0.2575374E-01 Hb(Abramov) 0.2164594E-02 Ex_ueg -0.6582684E-02 Ec_ueg -0.1292538E-02 Delta_ex -0.8673539E-02 Delta_ec 0.3621841E-02 Delta_et -0.3295327E-01 Pxc 0.5092835E+01 Qxc -0.2394787E+01 3,-1 34 3 -1 1.051521 -3.476487 0.494474 Rho 0.2475272E+00 |GRAD(Rho)| 0.2692249E-15 GRAD(Rho)x 0.5765245E-16 GRAD(Rho)y 0.2583112E-15 GRAD(Rho)z 0.4933120E-16 Laplacian 0.8725792E+00 (-1/4)Del**2(Rho)) -0.2181448E+00 Diamond 0.3225034E+01 Metallicity 0.7706309E+01 Ellipticity 0.7794146E-02 Gb(Abramov) 0.4256117E+00 Vb(Abramov) -0.6330786E+00 Hb(Abramov) -0.2074669E+00 Ex_ueg -0.1147842E+00 Ec_ueg -0.1496099E-01 Delta_ex -0.1063934E+00 Delta_ec 0.1930045E-01 Delta_et -0.2685162E+00 Pxc 0.7672232E+01 Qxc -0.5512483E+01 3,-1 35 3 -1 1.721630 -2.546059 -0.612374 Rho 0.1341778E+00 |GRAD(Rho)| 0.9915424E-16 GRAD(Rho)x 0.8959576E-16 GRAD(Rho)y -0.4243974E-16 GRAD(Rho)z -0.1741500E-17 Laplacian 0.5269183E+00 (-1/4)Del**2(Rho)) -0.1317296E+00 Diamond 0.9510663E+00 Metallicity 0.4599083E+01 Ellipticity 0.4973318E-01 Gb(Abramov) 0.1887923E+00 Vb(Abramov) -0.2458549E+00 Hb(Abramov) -0.5706268E-01 Ex_ueg -0.5073326E-01 Ec_ueg -0.7438497E-02 Delta_ex -0.5526534E-01 Delta_ec 0.1409116E-01 Delta_et -0.1851930E+00 Pxc 0.6820365E+01 Qxc -0.3921985E+01 3,-1 36 3 +1 1.475017 0.629071 0.282530 Rho 0.1355577E-01 |GRAD(Rho)| 0.1763442E-16 GRAD(Rho)x 0.6112938E-17 GRAD(Rho)y 0.1653409E-16 GRAD(Rho)z 0.4781915E-18 Laplacian 0.6365173E-01 (-1/4)Del**2(Rho)) -0.1591293E-01 Diamond 0.2955542E-02 Metallicity 0.8343400E+00 Ellipticity -0.1349770E+01 Gb(Abramov) 0.1282142E-01 Vb(Abramov) -0.9729910E-02 Hb(Abramov) 0.3091512E-02 Ex_ueg -0.2387173E-02 Ec_ueg -0.5318566E-03 Delta_ex -0.3216862E-02 Delta_ec 0.8000707E-03 Delta_et -0.6198321E-02 Pxc 0.4488376E+01 Qxc -0.4020722E+01 3,+1 37 3 -1 1.708572 1.887387 -0.652769 Rho 0.1024069E+00 |GRAD(Rho)| 0.1889104E-14 GRAD(Rho)x -0.1055972E-14 GRAD(Rho)y 0.1566137E-14 GRAD(Rho)z -0.2918897E-16 Laplacian 0.4256139E+00 (-1/4)Del**2(Rho)) -0.1064035E+00 Diamond 0.5523876E+00 Metallicity 0.3629214E+01 Ellipticity 0.3384463E-01 Gb(Abramov) 0.1352958E+00 Vb(Abramov) -0.1641882E+00 Hb(Abramov) -0.2889234E-01 Ex_ueg -0.3538538E-01 Ec_ueg -0.5471082E-02 Delta_ex -0.4183448E-01 Delta_ec 0.1203186E-01 Delta_et -0.1504499E+00 Pxc 0.6467713E+01 Qxc -0.3476974E+01 3,-1 38 3 +1 1.617150 -1.707172 -0.133804 Rho 0.3433210E-01 |GRAD(Rho)| 0.3127385E-16 GRAD(Rho)x -0.2011472E-16 GRAD(Rho)y 0.1312714E-16 GRAD(Rho)z 0.2002823E-16 Laplacian 0.1457590E+00 (-1/4)Del**2(Rho)) -0.3643976E-01 Diamond 0.2655207E-01 Metallicity 0.1714530E+01 Ellipticity -0.2734849E+01 Gb(Abramov) 0.3470601E-01 Vb(Abramov) -0.3297227E-01 Hb(Abramov) 0.1733745E-02 Ex_ueg -0.8241107E-02 Ec_ueg -0.1569151E-02 Delta_ex -0.9664301E-02 Delta_ec 0.2096845E-02 Delta_et -0.1994445E-01 Pxc 0.5251952E+01 Qxc -0.4608972E+01 3,+1 39 3 -1 -3.250091 2.713495 -0.418955 Rho 0.2323869E+00 |GRAD(Rho)| 0.4455301E-10 GRAD(Rho)x -0.2769837E-10 GRAD(Rho)y 0.2941756E-10 GRAD(Rho)z -0.1877174E-10 Laplacian 0.8299394E+00 (-1/4)Del**2(Rho)) -0.2074848E+00 Diamond 0.2834924E+01 Metallicity 0.7293226E+01 Ellipticity 0.1458586E-01 Gb(Abramov) 0.3905289E+00 Vb(Abramov) -0.5735729E+00 Hb(Abramov) -0.1830440E+00 Ex_ueg -0.1055198E+00 Ec_ueg -0.1391443E-01 Delta_ex -0.9949750E-01 Delta_ec 0.1862144E-01 Delta_et -0.2580982E+00 Pxc 0.7583480E+01 Qxc -0.5343169E+01 3,-1 40 3 +1 -2.162671 0.748725 0.088885 Rho 0.2616227E-01 |GRAD(Rho)| 0.4707077E-16 GRAD(Rho)x 0.3116380E-16 GRAD(Rho)y 0.2627054E-16 GRAD(Rho)z 0.2354429E-16 Laplacian 0.1085491E+00 (-1/4)Del**2(Rho)) -0.2713729E-01 Diamond 0.1315473E-01 Metallicity 0.1463679E+01 Ellipticity -0.2117501E+01 Gb(Abramov) 0.2471157E-01 Vb(Abramov) -0.2228586E-01 Hb(Abramov) 0.2425716E-02 Ex_ueg -0.5736130E-02 Ec_ueg -0.1147409E-02 Delta_ex -0.6633485E-02 Delta_ec 0.1484473E-02 Delta_et -0.1332080E-01 Pxc 0.4999203E+01 Qxc -0.4468579E+01 3,+1 41 3 -1 0.390950 0.712342 1.291548 Rho 0.2142758E+00 |GRAD(Rho)| 0.2826607E-12 GRAD(Rho)x -0.1059146E-12 GRAD(Rho)y -0.2617792E-12 GRAD(Rho)z 0.1228105E-13 Laplacian 0.8433286E+00 (-1/4)Del**2(Rho)) -0.2108321E+00 Diamond 0.2818348E+01 Metallicity 0.6269577E+01 Ellipticity 0.2525633E-01 Gb(Abramov) 0.3608595E+00 Vb(Abramov) -0.5108869E+00 Hb(Abramov) -0.1500274E+00 Ex_ueg -0.9469984E-01 Ec_ueg -0.1267903E-01 Delta_ex -0.1002751E+00 Delta_ec 0.2163844E-01 Delta_et -0.3071883E+00 Pxc 0.7469014E+01 Qxc -0.4634116E+01 3,-1 42 3 -1 0.088921 -0.068251 1.915988 Rho 0.1882269E+00 |GRAD(Rho)| 0.4374765E-11 GRAD(Rho)x 0.3313507E-12 GRAD(Rho)y 0.1309141E-11 GRAD(Rho)z -0.4161121E-11 Laplacian 0.5430923E+00 (-1/4)Del**2(Rho)) -0.1357731E+00 Diamond 0.1676553E+01 Metallicity 0.7844083E+01 Ellipticity 0.8598621E-01 Gb(Abramov) 0.2680179E+00 Vb(Abramov) -0.4002628E+00 Hb(Abramov) -0.1322448E+00 Ex_ueg -0.7966982E-01 Ec_ueg -0.1093404E-01 Delta_ex -0.6342165E-01 Delta_ec 0.1603283E-01 Delta_et -0.2288649E+00 Pxc 0.7286401E+01 Qxc -0.3955737E+01 3,-1 43 3 -1 0.567277 -0.265333 1.020784 Rho 0.1913472E+00 |GRAD(Rho)| 0.3145620E-15 GRAD(Rho)x 0.1643147E-15 GRAD(Rho)y -0.2461308E-15 GRAD(Rho)z -0.1066282E-15 Laplacian 0.6233704E+00 (-1/4)Del**2(Rho)) -0.1558426E+00 Diamond 0.1868477E+01 Metallicity 0.7023774E+01 Ellipticity 0.5353671E-01 Gb(Abramov) 0.2863289E+00 Vb(Abramov) -0.4168153E+00 Hb(Abramov) -0.1304863E+00 Ex_ueg -0.8143565E-01 Ec_ueg -0.1114107E-01 Delta_ex -0.7240907E-01 Delta_ec 0.1711752E-01 Delta_et -0.2417764E+00 Pxc 0.7309502E+01 Qxc -0.4230115E+01 3,-1 44 3 -1 -0.043100 2.707236 -0.536146 Rho 0.1373367E+00 |GRAD(Rho)| 0.2895455E-11 GRAD(Rho)x -0.2200638E-11 GRAD(Rho)y 0.9627741E-14 GRAD(Rho)z 0.1881691E-11 Laplacian 0.5657421E+00 (-1/4)Del**2(Rho)) -0.1414355E+00 Diamond 0.1031660E+01 Metallicity 0.4452860E+01 Ellipticity 0.1048588E-01 Gb(Abramov) 0.1992558E+00 Vb(Abramov) -0.2570760E+00 Hb(Abramov) -0.5782026E-01 Ex_ueg -0.5233199E-01 Ec_ueg -0.7637877E-02 Delta_ex -0.5946478E-01 Delta_ec 0.1467685E-01 Delta_et -0.1928869E+00 Pxc 0.6851641E+01 Qxc -0.4051604E+01 3,-1 45 3 -1 2.717946 0.436077 -0.560084 Rho 0.1823448E+00 |GRAD(Rho)| 0.2914973E-15 GRAD(Rho)x -0.2225867E-15 GRAD(Rho)y 0.8809143E-16 GRAD(Rho)z -0.1663302E-15 Laplacian 0.7574114E+00 (-1/4)Del**2(Rho)) -0.1893529E+00 Diamond 0.1909804E+01 Metallicity 0.5334623E+01 Ellipticity 0.3822170E-01 Gb(Abramov) 0.2945896E+00 Vb(Abramov) -0.3998263E+00 Hb(Abramov) -0.1052367E+00 Ex_ueg -0.7636769E-01 Ec_ueg -0.1054529E-01 Delta_ex -0.8515474E-01 Delta_ec 0.1785841E-01 Delta_et -0.2421498E+00 Pxc 0.7241873E+01 Qxc -0.4768326E+01 3,-1 46 3 -1 0.828814 2.050069 0.352459 Rho 0.7008659E-01 |GRAD(Rho)| 0.2719426E-16 GRAD(Rho)x 0.3697722E-17 GRAD(Rho)y 0.2683739E-16 GRAD(Rho)z 0.2368304E-17 Laplacian 0.2859539E+00 (-1/4)Del**2(Rho)) -0.7148848E-01 Diamond 0.2275487E+00 Metallicity 0.2871058E+01 Ellipticity 0.9507234E-02 Gb(Abramov) 0.8186691E-01 Vb(Abramov) -0.9224535E-01 Hb(Abramov) -0.1037844E-01 Ex_ueg -0.2134183E-01 Ec_ueg -0.3552088E-02 Delta_ex -0.2560168E-01 Delta_ec 0.8406217E-02 Delta_et -0.9650927E-01 Pxc 0.6008249E+01 Qxc -0.3045565E+01 3,-1 47 3 +1 -0.621766 1.483552 0.298876 Rho 0.1045318E-01 |GRAD(Rho)| 0.7485946E-17 GRAD(Rho)x -0.4914776E-17 GRAD(Rho)y 0.5517864E-17 GRAD(Rho)z 0.1198975E-17 Laplacian 0.4554461E-01 (-1/4)Del**2(Rho)) -0.1138615E-01 Diamond 0.1598396E-02 Metallicity 0.7561192E+00 Ellipticity -0.1398986E+01 Gb(Abramov) 0.9025650E-02 Vb(Abramov) -0.6665147E-02 Hb(Abramov) 0.2360503E-02 Ex_ueg -0.1688041E-02 Ec_ueg -0.3886417E-03 Delta_ex -0.2189613E-02 Delta_ec 0.6456095E-03 Delta_et -0.4634640E-02 Pxc 0.4343438E+01 Qxc -0.3391544E+01 3,+1 48 3 -1 5.208702 -0.582787 -1.484072 Rho 0.3299973E+00 |GRAD(Rho)| 0.9706015E-12 GRAD(Rho)x -0.4383806E-12 GRAD(Rho)y 0.7472211E-12 GRAD(Rho)z 0.4376647E-12 Laplacian -0.1797002E+01 (-1/4)Del**2(Rho)) 0.4492505E+00 Diamond 0.6423817E+01 Metallicity -0.6042942E+01 Ellipticity 0.1780549E-02 Gb(Abramov) 0.1529655E+00 Vb(Abramov) -0.7551815E+00 Hb(Abramov) -0.6022160E+00 Ex_ueg -0.1684220E+00 Ec_ueg -0.2088298E-01 Delta_ex 0.1814455E+00 Delta_ec 0.6212213E-01 Delta_et -0.1495513E+01 Pxc 0.8065035E+01 Qxc 0.2920787E+01 3,-1 49 3 -1 -2.973175 1.214792 -0.393194 Rho 0.1477918E+00 |GRAD(Rho)| 0.3605941E-16 GRAD(Rho)x -0.1638501E-16 GRAD(Rho)y -0.1713039E-16 GRAD(Rho)z -0.2717282E-16 Laplacian 0.5704016E+00 (-1/4)Del**2(Rho)) -0.1426004E+00 Diamond 0.1134818E+01 Metallicity 0.4990948E+01 Ellipticity 0.4423161E-01 Gb(Abramov) 0.2136855E+00 Vb(Abramov) -0.2847705E+00 Hb(Abramov) -0.7108506E-01 Ex_ueg -0.5771015E-01 Ec_ueg -0.8302308E-02 Delta_ex -0.6102603E-01 Delta_ec 0.1451314E-01 Delta_et -0.1927684E+00 Pxc 0.6951097E+01 Qxc -0.4204881E+01 3,-1 50 3 -1 1.031793 2.766317 -1.536128 Rho 0.2305792E+00 |GRAD(Rho)| 0.4148659E-15 GRAD(Rho)x 0.3281744E-16 GRAD(Rho)y -0.1593371E-15 GRAD(Rho)z -0.3816392E-15 Laplacian 0.8562975E+00 (-1/4)Del**2(Rho)) -0.2140744E+00 Diamond 0.2873222E+01 Metallicity 0.6977320E+01 Ellipticity 0.3027626E-01 Gb(Abramov) 0.3916605E+00 Vb(Abramov) -0.5692466E+00 Hb(Abramov) -0.1775861E+00 Ex_ueg -0.1044268E+00 Ec_ueg -0.1379031E-01 Delta_ex -0.1023124E+00 Delta_ec 0.1901208E-01 Delta_et -0.2623985E+00 Pxc 0.7572474E+01 Qxc -0.5381444E+01 3,-1 51 3 -1 1.336875 3.413337 -0.253122 Rho 0.2395031E+00 |GRAD(Rho)| 0.5644670E-15 GRAD(Rho)x -0.1120794E-15 GRAD(Rho)y -0.4956972E-15 GRAD(Rho)z -0.2456531E-15 Laplacian 0.8209769E+00 (-1/4)Del**2(Rho)) -0.2052442E+00 Diamond 0.2954393E+01 Metallicity 0.7752959E+01 Ellipticity 0.3362973E-02 Gb(Abramov) 0.4020378E+00 Vb(Abramov) -0.5988314E+00 Hb(Abramov) -0.1967936E+00 Ex_ueg -0.1098500E+00 Ec_ueg -0.1440477E-01 Delta_ex -0.9944696E-01 Delta_ec 0.1870059E-01 Delta_et -0.2614545E+00 Pxc 0.7625943E+01 Qxc -0.5317852E+01 3,-1 52 3 -1 -1.755536 2.452745 -0.262344 Rho 0.1379501E+00 |GRAD(Rho)| 0.5595505E-13 GRAD(Rho)x 0.4872371E-13 GRAD(Rho)y -0.2287520E-13 GRAD(Rho)z 0.1528704E-13 Laplacian 0.5831035E+00 (-1/4)Del**2(Rho)) -0.1457759E+00 Diamond 0.1057723E+01 Metallicity 0.4352489E+01 Ellipticity 0.2344803E-01 Gb(Abramov) 0.2029319E+00 Vb(Abramov) -0.2600879E+00 Hb(Abramov) -0.5715602E-01 Ex_ueg -0.5264387E-01 Ec_ueg -0.7676669E-02 Delta_ex -0.6123012E-01 Delta_ec 0.1488612E-01 Delta_et -0.1953130E+00 Pxc 0.6857646E+01 Qxc -0.4113237E+01 3,-1 53 3 -1 0.769871 -3.646297 -0.958925 Rho 0.2437678E+00 |GRAD(Rho)| 0.5279945E-15 GRAD(Rho)x 0.2617671E-16 GRAD(Rho)y 0.3235259E-15 GRAD(Rho)z 0.4164421E-15 Laplacian 0.9019110E+00 (-1/4)Del**2(Rho)) -0.2254778E+00 Diamond 0.3232377E+01 Metallicity 0.7267919E+01 Ellipticity 0.2230255E-01 Gb(Abramov) 0.4234442E+00 Vb(Abramov) -0.6214106E+00 Hb(Abramov) -0.1979664E+00 Ex_ueg -0.1124657E+00 Ec_ueg -0.1469996E-01 Delta_ex -0.1093210E+00 Delta_ec 0.1966613E-01 Delta_et -0.2717994E+00 Pxc 0.7650751E+01 Qxc -0.5558847E+01 3,-1 54 3 -1 2.092218 -0.635389 0.107291 Rho 0.6816131E-01 |GRAD(Rho)| 0.2700316E-15 GRAD(Rho)x 0.2209469E-15 GRAD(Rho)y 0.1653324E-16 GRAD(Rho)z -0.1543574E-15 Laplacian 0.2785504E+00 (-1/4)Del**2(Rho)) -0.6963761E-01 Diamond 0.2127223E+00 Metallicity 0.2813666E+01 Ellipticity 0.1175702E-01 Gb(Abramov) 0.7908124E-01 Vb(Abramov) -0.8852486E-01 Hb(Abramov) -0.9443628E-02 Ex_ueg -0.2056375E-01 Ec_ueg -0.3440970E-02 Delta_ex -0.2474030E-01 Delta_ec 0.8154939E-02 Delta_et -0.9296556E-01 Pxc 0.5976148E+01 Qxc -0.3033781E+01 3,-1 55 3 -1 -2.830601 2.166333 0.881251 Rho 0.2329250E+00 |GRAD(Rho)| 0.6010583E-14 GRAD(Rho)x 0.8981260E-15 GRAD(Rho)y -0.5128276E-15 GRAD(Rho)z -0.5920936E-14 Laplacian 0.8174758E+00 (-1/4)Del**2(Rho)) -0.2043689E+00 Diamond 0.2830407E+01 Metallicity 0.7433017E+01 Ellipticity 0.1320233E-02 Gb(Abramov) 0.3894256E+00 Vb(Abramov) -0.5744823E+00 Hb(Abramov) -0.1850567E+00 Ex_ueg -0.1058457E+00 Ec_ueg -0.1395141E-01 Delta_ex -0.9822995E-01 Delta_ec 0.1862887E-01 Delta_et -0.2594931E+00 Pxc 0.7586738E+01 Qxc -0.5272995E+01 3,-1 56 3 -1 3.870897 -0.421464 -1.067617 Rho 0.1681009E+00 |GRAD(Rho)| 0.3371416E-15 GRAD(Rho)x 0.2331577E-15 GRAD(Rho)y 0.1789781E-16 GRAD(Rho)z -0.2428613E-15 Laplacian 0.6582357E+00 (-1/4)Del**2(Rho)) -0.1645589E+00 Diamond 0.1557763E+01 Metallicity 0.5360210E+01 Ellipticity 0.1255296E+00 Gb(Abramov) 0.2567177E+00 Vb(Abramov) -0.3488764E+00 Hb(Abramov) -0.9215876E-01 Ex_ueg -0.6851912E-01 Ec_ueg -0.9612130E-02 Delta_ex -0.7295305E-01 Delta_ec 0.1665861E-01 Delta_et -0.2262135E+00 Pxc 0.7128402E+01 Qxc -0.4379299E+01 3,-1 57 3 -1 3.562890 -0.487565 0.395514 Rho 0.2596749E+00 |GRAD(Rho)| 0.3609632E-15 GRAD(Rho)x -0.1993848E-15 GRAD(Rho)y 0.4445229E-17 GRAD(Rho)z -0.3008661E-15 Laplacian 0.9229238E+00 (-1/4)Del**2(Rho)) -0.2307309E+00 Diamond 0.3628219E+01 Metallicity 0.7891580E+01 Ellipticity 0.1804700E-01 Gb(Abramov) 0.4572926E+00 Vb(Abramov) -0.6838542E+00 Hb(Abramov) -0.2265616E+00 Ex_ueg -0.1223559E+00 Ec_ueg -0.1580978E-01 Delta_ex -0.1140251E+00 Delta_ec 0.2024417E-01 Delta_et -0.2825664E+00 Pxc 0.7739258E+01 Qxc -0.5632492E+01 3,-1 58 3 -1 -2.896781 -0.390267 -0.564387 Rho 0.1334984E+00 |GRAD(Rho)| 0.1237526E-12 GRAD(Rho)x 0.3484360E-13 GRAD(Rho)y -0.1178684E-12 GRAD(Rho)z 0.1441009E-13 Laplacian 0.5230273E+00 (-1/4)Del**2(Rho)) -0.1307568E+00 Diamond 0.9363377E+00 Metallicity 0.4594258E+01 Ellipticity 0.4241197E-01 Gb(Abramov) 0.1872930E+00 Vb(Abramov) -0.2438291E+00 Hb(Abramov) -0.5653615E-01 Ex_ueg -0.5039100E-01 Ec_ueg -0.7395695E-02 Delta_ex -0.5476737E-01 Delta_ec 0.1396320E-01 Delta_et -0.1832820E+00 Pxc 0.6813559E+01 Qxc -0.3922265E+01 3,-1 59 3 -1 -2.757418 -1.695934 -1.241204 Rho 0.2428635E+00 |GRAD(Rho)| 0.4047783E-13 GRAD(Rho)x 0.1012832E-13 GRAD(Rho)y 0.1485606E-13 GRAD(Rho)z 0.3626526E-13 Laplacian 0.8960977E+00 (-1/4)Del**2(Rho)) -0.2240244E+00 Diamond 0.3207446E+01 Metallicity 0.7269898E+01 Ellipticity 0.3032744E-01 Gb(Abramov) 0.4207888E+00 Vb(Abramov) -0.6175531E+00 Hb(Abramov) -0.1967643E+00 Ex_ueg -0.1119098E+00 Ec_ueg -0.1463729E-01 Delta_ex -0.1085644E+00 Delta_ec 0.1965695E-01 Delta_et -0.2720788E+00 Pxc 0.7645530E+01 Qxc -0.5522950E+01 3,-1 60 3 -1 -3.138160 -1.707800 0.212500 Rho 0.2480281E+00 |GRAD(Rho)| 0.2065155E-15 GRAD(Rho)x 0.1015897E-15 GRAD(Rho)y -0.8841669E-16 GRAD(Rho)z 0.1565588E-15 Laplacian 0.8752818E+00 (-1/4)Del**2(Rho)) -0.2188205E+00 Diamond 0.3245080E+01 Metallicity 0.7708442E+01 Ellipticity 0.1650140E-01 Gb(Abramov) 0.4270078E+00 Vb(Abramov) -0.6351951E+00 Hb(Abramov) -0.2081873E+00 Ex_ueg -0.1150940E+00 Ec_ueg -0.1499583E-01 Delta_ex -0.1067905E+00 Delta_ec 0.1936829E-01 Delta_et -0.2695665E+00 Pxc 0.7675067E+01 Qxc -0.5513678E+01 3,-1 61 3 -1 -0.403463 0.097884 1.035861 Rho 0.2039481E+00 |GRAD(Rho)| 0.2470326E-15 GRAD(Rho)x 0.8009206E-16 GRAD(Rho)y 0.7750565E-16 GRAD(Rho)z 0.2204614E-15 Laplacian 0.7477764E+00 (-1/4)Del**2(Rho)) -0.1869441E+00 Diamond 0.2427319E+01 Metallicity 0.6511899E+01 Ellipticity 0.1656777E-01 Gb(Abramov) 0.3275229E+00 Vb(Abramov) -0.4681017E+00 Hb(Abramov) -0.1405788E+00 Ex_ueg -0.8866347E-01 Ec_ueg -0.1198266E-01 Delta_ex -0.8829343E-01 Delta_ec 0.2029237E-01 Delta_et -0.2892605E+00 Pxc 0.7399314E+01 Qxc -0.4351066E+01 3,-1 62 3 -1 2.773697 -1.373930 -0.673962 Rho 0.1618484E+00 |GRAD(Rho)| 0.7427583E-15 GRAD(Rho)x 0.8052912E-16 GRAD(Rho)y 0.6906097E-15 GRAD(Rho)z 0.2612724E-15 Laplacian 0.6116804E+00 (-1/4)Del**2(Rho)) -0.1529201E+00 Diamond 0.1374029E+01 Metallicity 0.5415051E+01 Ellipticity 0.4835037E-01 Gb(Abramov) 0.2399584E+00 Vb(Abramov) -0.3269967E+00 Hb(Abramov) -0.8703832E-01 Ex_ueg -0.6514227E-01 Ec_ueg -0.9206246E-02 Delta_ex -0.6707770E-01 Delta_ec 0.1548242E-01 Delta_et -0.2088466E+00 Pxc 0.7075878E+01 Qxc -0.4332506E+01 3,-1 63 3 -1 0.563771 -0.372987 3.219649 Rho 0.3303540E+00 |GRAD(Rho)| 0.1700505E-13 GRAD(Rho)x 0.6323336E-14 GRAD(Rho)y -0.9061549E-14 GRAD(Rho)z -0.1292577E-13 Laplacian -0.1798914E+01 (-1/4)Del**2(Rho)) 0.4497285E+00 Diamond 0.6429530E+01 Metallicity -0.6047401E+01 Ellipticity 0.9090445E-02 Gb(Abramov) 0.1534624E+00 Vb(Abramov) -0.7566534E+00 Hb(Abramov) -0.6031909E+00 Ex_ueg -0.1686648E+00 Ec_ueg -0.2090942E-01 Delta_ex 0.1817482E+00 Delta_ec 0.6212975E-01 Delta_et -0.1496579E+01 Pxc 0.8066450E+01 Qxc 0.2925300E+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 55 34 31 53 32 35 37 45 51 44 50 46 28 33 61 29 58 60 59 39 52 49 57 54 62 56 43 42 41 63 48 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 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 18 21 24 18 23 25 27 26 1.729510 1.732559 1.890073 1.737513 2.335071 1.963866 2.036071 1.833573 1.718751 1.919803 1.732271 2.206068 2.181433 2.574164 1.550033 1.938625 1.966396 1.731770 1.739397 1.729079 1.914383 1.902222 1.714400 2.230998 1.895476 1.876710 1.580924 1.595681 1.531615 0.981596 0.980433 1.729573 1.732650 1.890381 1.737524 2.336276 1.964458 2.036468 1.833977 1.718859 1.920299 1.732366 2.208337 2.182832 2.574979 1.550346 1.938931 1.967339 1.731847 1.739408 1.729137 1.914682 1.902819 1.714406 2.232276 1.896149 1.878160 1.580947 1.596730 1.531720 0.982048 0.980676 23 21 23 21 28 23 24 23 21 23 22 25 25 29 20 23 23 21 21 22 23 23 20 25 23 23 20 21 20 19 18 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 W O Mo O O O W O Mo O W O O P O O O O O O O O O O H H -0.7107 2.4437 -0.9405 2.1901 -0.7589 -1.0048 -0.6668 2.4248 -0.6984 2.2763 -0.7015 2.6053 -1.0147 -0.7640 2.0880 -0.9545 -0.9690 -1.0425 -0.7564 -0.7644 -0.9895 -0.6629 -0.6758 -0.7109 -0.8891 0.3179 0.3293 1.9826 2.0975 1.9366 2.0097 1.9711 1.8880 1.9864 2.1089 1.9810 1.9609 1.9820 2.0809 1.9265 1.9685 2.5484 1.9366 1.9432 1.8888 1.9706 1.9684 1.9444 1.9794 1.8644 1.8798 1.9064 0.5844 0.5804 4.6941 6.0863 4.9738 6.1244 4.7504 5.0798 4.6445 6.0972 4.6835 6.1080 4.6784 6.0713 5.0573 4.7591 7.5333 4.9921 4.9942 5.1161 4.7481 4.7599 5.0096 4.6500 4.7693 4.7989 4.9418 0.0977 0.0903 0.0340 3.3457 0.0302 3.6759 0.0374 0.0370 0.0359 3.3424 0.0339 3.6549 0.0410 3.2148 0.0309 0.0364 0.8304 0.0258 0.0315 0.0376 0.0377 0.0361 0.0354 0.0335 0.0421 0.0322 0.0409 0.0000 0.0000 0.0000 14.0267 0.0000 0.0000 0.0000 0.0000 0.0000 14.0268 0.0000 0.0000 0.0000 14.0276 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 W O Mo O O O W O Mo O W O O P O O O O O O O O O O H H -0.983375 2.456169 -1.023720 3.128533 -0.793089 -1.020443 -0.936421 2.469129 -0.974119 3.110700 -0.722432 2.518692 -0.967736 -0.802036 2.030001 -1.228028 -1.079538 -1.002092 -0.789406 -0.805338 -0.921548 -0.946905 -0.505407 -0.516840 -1.000161 0.153569 0.151840 -0.738611 1.943411 -0.788288 2.350775 -0.678692 -0.816552 -0.673304 1.961448 -0.736129 2.329167 -0.597964 1.970938 -0.718372 -0.686178 1.578655 -0.964991 -0.866278 -0.772083 -0.669178 -0.685540 -0.716566 -0.725411 -0.636130 -0.683461 -0.856368 0.440693 0.435012 -0.753058 2.114760 -0.934073 2.532844 -0.700586 -0.896332 -0.680477 2.164077 -0.712326 2.408493 -0.644238 2.212390 -0.878535 -0.702900 1.709854 -1.096548 -0.949573 -0.846927 -0.688330 -0.705552 -0.833087 -0.740711 -0.619337 -0.689055 -0.937703 0.434565 0.432366 13.75979735 1.29169028 1.50812485 13.90233532 14.33179886 -3.24346943 -4.56879769 -45.38030785 -1.82774651 31.04850899 -180.4453 191.2336 -47.1215 -176.2415 -2.9872 -215.5618 Mar27-2024 09:30:29 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 0 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Mar27-2024 09:30:30 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 09:30:31 Nodes: 1 Procs: 1 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 09:30:32 Nodes: 1 Procs: 1 Mar27-2024 09:30:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 09:30:35 Nodes: 1 Procs: 1 Mar27-2024 09:30:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 09:30:36 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -6.93501942 -7.33768626 -7.66585811 -7.78614960 -7.84364034 -7.86578443 -7.89300265 -7.89665152 -7.90186334 -7.90455537 -7.90663292 -7.90806992 -7.91000423 -7.91083994 -7.91132872 -7.91183945 -7.91226706 -7.91278636 -7.91310153 -7.91344484 -7.91373469 -7.91385502 -7.91394900 -7.91408777 -7.91425180 -7.91428116 -7.91431763 -7.91435964 -7.91438472 -7.91429990 -7.91432243 -7.91434997 -7.91440181 -7.91449906 -7.91455229 -7.91478313 -7.91481635 -7.91481262 -7.91481025 -7.91484466 -7.91488912 -7.91493951 -7.91498409 -7.91502083 -7.91509908 -7.91517141 -7.91519270 -7.91513110 -7.91521940 -7.91526556 -7.91520731 -7.91522383 -7.91521693 -7.91526172 -7.91533528 -7.91532158 -7.91529932 -7.91531472 -7.91535207 -7.91489890 -7.91496778 -7.91500478 -7.91517223 -7.91523835 -7.91529665 -7.91531377 -7.91531597 -7.91533352 -7.91527962 -7.91536572 -7.91540207 -7.91546502 -7.91565153 -7.91590145 -7.91622952 -7.91677953 -7.91688608 -7.91692751 -7.91707008 -7.91747918 -7.91770453 -7.91813938 -7.91798948 -7.91802381 -7.91809825 -7.91859955 -7.91870105 -7.91881971 -7.91944871 -7.91925711 -7.91934730 -7.91999302 -7.92037335 -7.92034057 -7.92023687 -7.92010008 -7.92006470 -7.92003622 -7.92025847 -7.92078572 -7.92114949 -7.92141318 -7.92153925 -7.92148871 -7.92136695 -7.92142652 -7.92161572 -7.92167537 -7.92168644 -7.92175751 -7.92185025 -7.92190734 -7.92205003 -7.92202055 -7.92193317 -7.92188546 -7.92185210 -7.92185997 -7.92184097 -7.92184504 -7.92181975 -7.92175032 GEOMETRY CONVERGED