ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 18:37:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 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 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 18:37:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.73 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 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 0 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 18:37:44 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 0 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar17-2023 18:37:44 Nodes: 1 Procs: 1 Mar17-2023 18:37:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 18:37:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 911.6274000000004 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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 Mar17-2023 18:37:44 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar17-2023 18:37:43 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar17-2023 18:37:42 1 1 Hydrogen TZP 1 1 -8.86479020 0.14128696 0.00100000 F 0.02702925 0.00066667 F 0.14128696 0.02702925 0.07665396 0.01000000 F 0.02563536 0.00666667 F Cartesian 911.6274000000004 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.249 -6.228 -6.206 -6.167 -6.064 -6.016 -6.010 -5.951 -5.919 -5.891 -2.984 -2.812 -2.647 -2.486 -2.393 -2.284 -2.163 -2.095 -1.934 -1.786 A A A A A A A A A A A A A A A A A A A A 0.00000000047535 0.00021994549078 0.00010420222464 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 42 42 1 4.154483 -1.945089 0.822748 -2.688912 -0.144197 0.692013 0.022841 4.980554 0.673101 0.001463 -5.282157 1.172277 1.948202 -1.643924 -1.486463 -3.768984 2.419080 1.059685 1.672349 2.764923 0.460010 0.584725 3.821858 -1.910016 -2.081637 -3.945792 -0.179108 1.552184 -3.011216 0.775830 3.219622 0.333811 -0.580717 -3.997372 -2.558445 1.368528 4.303987 2.104757 1.547133 4.119425 3.026438 -1.150607 -1.960368 3.548383 -0.721068 0.434777 -4.108323 -1.475591 -3.387825 -1.862093 -1.384733 -3.288126 1.328216 -1.602599 -0.846757 -2.060968 0.753779 1.924611 -0.374539 1.694516 -0.694123 1.722687 0.339538 -0.126920 3.536419 -0.326446 -0.206243 -3.856495 0.160191 -2.747411 -2.042803 0.242801 3.322846 2.049091 0.080984 2.520634 -1.433268 0.427734 -2.604762 1.647819 -0.014071 1.470296 -2.506267 -1.579532 1 3 -3 4.154483 -1.945089 0.822748 Rho 0.3193416E+03 3,-3 2 3 -3 -2.688912 -0.144197 0.692013 Rho 0.3189638E+03 3,-3 3 3 -3 0.022841 4.980554 0.673101 Rho 0.3193287E+03 3,-3 4 3 -3 0.001463 -5.282157 1.172277 Rho 0.3193404E+03 3,-3 5 3 -3 1.948202 -1.643924 -1.486463 Rho 0.3188117E+03 3,-3 6 3 -3 -3.768984 2.419080 1.059685 Rho 0.3193383E+03 3,-3 7 3 -3 1.672349 2.764923 0.460010 Rho 0.3189938E+03 3,-3 8 3 -3 0.584725 3.821858 -1.910016 Rho 0.3193416E+03 3,-3 9 3 -3 -2.081637 -3.945792 -0.179108 Rho 0.3190870E+03 3,-3 10 3 -3 1.552184 -3.011216 0.775830 Rho 0.3190049E+03 3,-3 11 3 -3 3.219622 0.333811 -0.580717 Rho 0.3190533E+03 3,-3 12 3 -3 -3.997372 -2.558445 1.368528 Rho 0.3193426E+03 3,-3 13 3 -3 4.303987 2.104757 1.547133 Rho 0.3192978E+03 3,-3 14 3 -3 4.119425 3.026438 -1.150607 Rho 0.3193021E+03 3,-3 15 3 -3 -1.960368 3.548383 -0.721068 Rho 0.3191090E+03 3,-3 16 3 -3 0.434777 -4.108323 -1.475591 Rho 0.3193141E+03 3,-3 17 3 -3 -3.387825 -1.862093 -1.384733 Rho 0.3193736E+03 3,-3 18 3 -3 -3.288126 1.328216 -1.602599 Rho 0.3193662E+03 3,-3 19 3 -3 -0.846757 -2.060968 0.753779 Rho 0.3191607E+03 3,-3 20 3 -3 1.924611 -0.374539 1.694516 Rho 0.3193803E+03 3,-3 21 3 -3 -0.694123 1.722687 0.339538 Rho 0.3191583E+03 3,-3 22 3 -3 -0.126920 3.536419 -0.326446 Rho 0.1240650E+06 3,-3 23 3 -3 -0.206243 -3.856495 0.160191 Rho 0.1240650E+06 3,-3 24 3 -3 -2.747411 -2.042803 0.242801 Rho 0.1240649E+06 3,-3 25 3 -3 3.322846 2.049091 0.080984 Rho 0.1240654E+06 3,-3 26 3 -3 2.520634 -1.433268 0.427734 Rho 0.1240648E+06 3,-3 27 3 -3 -2.604762 1.647819 -0.014071 Rho 0.1240648E+06 3,-3 28 3 -3 1.470296 -2.506267 -1.579532 Rho 0.4596786E+00 3,-3 29 3 -1 -2.709070 -1.039817 0.467016 Rho 0.1278008E+00 |GRAD(Rho)| 0.1277162E-12 GRAD(Rho)x -0.1487961E-13 GRAD(Rho)y -0.1249753E-12 GRAD(Rho)z -0.2170728E-13 Laplacian 0.5364123E+00 (-1/4)Del**2(Rho)) -0.1341031E+00 Diamond 0.8971789E+00 Metallicity 0.4165532E+01 Ellipticity 0.9718416E-02 Gb(Abramov) 0.1825038E+00 Vb(Abramov) -0.2309045E+00 Hb(Abramov) -0.4840074E-01 Ex_ueg -0.4754409E-01 Ec_ueg -0.7037982E-02 Delta_ex -0.5541014E-01 Delta_ec 0.1415896E-01 Delta_et -0.1839579E+00 Pxc 0.6755357E+01 Qxc -0.3913433E+01 3,-1 30 3 -1 -3.245017 -0.260058 -1.305725 Rho 0.5552651E-02 |GRAD(Rho)| 0.5063003E-16 GRAD(Rho)x 0.1698822E-16 GRAD(Rho)y 0.6357408E-17 GRAD(Rho)z 0.4726927E-16 Laplacian 0.2249819E-01 (-1/4)Del**2(Rho)) -0.5624548E-02 Diamond 0.7212073E-03 Metallicity 0.5332933E+00 Ellipticity 0.5122649E+01 Gb(Abramov) 0.4249621E-02 Vb(Abramov) -0.2874694E-02 Hb(Abramov) 0.1374927E-02 Ex_ueg -0.7261932E-03 Ec_ueg -0.1707726E-03 Delta_ex -0.1236187E-02 Delta_ec 0.8772815E-03 Delta_et -0.4849223E-02 Pxc 0.4252399E+01 Qxc -0.1409111E+01 3,-1 31 3 +1 -3.221796 -0.256697 -1.241057 Rho 0.5550950E-02 |GRAD(Rho)| 0.4370348E-17 GRAD(Rho)x 0.9963925E-18 GRAD(Rho)y 0.4155993E-19 GRAD(Rho)z 0.4255046E-17 Laplacian 0.2298837E-01 (-1/4)Del**2(Rho)) -0.5747092E-02 Diamond 0.6801366E-03 Metallicity 0.5216556E+00 Ellipticity -0.6523699E+01 Gb(Abramov) 0.4331062E-02 Vb(Abramov) -0.2915032E-02 Hb(Abramov) 0.1416030E-02 Ex_ueg -0.7258967E-03 Ec_ueg -0.1706989E-03 Delta_ex -0.1217427E-02 Delta_ec 0.8149397E-03 Delta_et -0.4530454E-02 Pxc 0.4252497E+01 Qxc -0.1493886E+01 3,+1 32 3 -1 -2.642657 0.697248 0.345954 Rho 0.1351382E+00 |GRAD(Rho)| 0.1546625E-13 GRAD(Rho)x 0.9998789E-14 GRAD(Rho)y 0.1166908E-13 GRAD(Rho)z -0.1749760E-14 Laplacian 0.5757167E+00 (-1/4)Del**2(Rho)) -0.1439292E+00 Diamond 0.1022542E+01 Metallicity 0.4259591E+01 Ellipticity 0.9688315E-02 Gb(Abramov) 0.1981327E+00 Vb(Abramov) -0.2523362E+00 Hb(Abramov) -0.5420350E-01 Ex_ueg -0.5121799E-01 Ec_ueg -0.7499044E-02 Delta_ex -0.6019490E-01 Delta_ec 0.1484787E-01 Delta_et -0.1943579E+00 Pxc 0.6829936E+01 Qxc -0.4054109E+01 3,-1 33 3 +1 -1.447539 2.565462 -0.181752 Rho 0.4318024E-01 |GRAD(Rho)| 0.1824150E-16 GRAD(Rho)x 0.1339536E-16 GRAD(Rho)y 0.9535073E-17 GRAD(Rho)z 0.7899313E-17 Laplacian 0.1595664E+00 (-1/4)Del**2(Rho)) -0.3989159E-01 Diamond 0.3209761E-01 Metallicity 0.2295163E+01 Ellipticity -0.2593991E+01 Gb(Abramov) 0.4185401E-01 Vb(Abramov) -0.4381644E-01 Hb(Abramov) -0.1962423E-02 Ex_ueg -0.1118833E-01 Ec_ueg -0.2041524E-02 Delta_ex -0.1086989E-01 Delta_ec 0.1562169E-02 Delta_et -0.1530869E-01 Pxc 0.5480380E+01 Qxc -0.6958205E+01 3,+1 34 3 -1 -2.968079 1.479278 -0.864911 Rho 0.2162986E+00 |GRAD(Rho)| 0.4312257E-15 GRAD(Rho)x 0.1540109E-15 GRAD(Rho)y 0.1603399E-15 GRAD(Rho)z 0.3694961E-15 Laplacian 0.7773572E+00 (-1/4)Del**2(Rho)) -0.1943393E+00 Diamond 0.2441777E+01 Metallicity 0.6909000E+01 Ellipticity 0.2891992E-01 Gb(Abramov) 0.3533413E+00 Vb(Abramov) -0.5123432E+00 Hb(Abramov) -0.1590020E+00 Ex_ueg -0.9589366E-01 Ec_ueg -0.1281611E-01 Delta_ex -0.9151556E-01 Delta_ec 0.1786958E-01 Delta_et -0.2469686E+00 Pxc 0.7482275E+01 Qxc -0.5121303E+01 3,-1 35 3 -1 -1.098836 3.530956 -0.529546 Rho 0.1629567E+00 |GRAD(Rho)| 0.4554568E-15 GRAD(Rho)x -0.4443603E-15 GRAD(Rho)y -0.5511008E-18 GRAD(Rho)z -0.9992278E-16 Laplacian 0.5939444E+00 (-1/4)Del**2(Rho)) -0.1484861E+00 Diamond 0.1342336E+01 Metallicity 0.5640542E+01 Ellipticity 0.9686034E-01 Gb(Abramov) 0.2385811E+00 Vb(Abramov) -0.3286761E+00 Hb(Abramov) -0.9009499E-01 Ex_ueg -0.6573770E-01 Ec_ueg -0.9278021E-02 Delta_ex -0.6521762E-01 Delta_ec 0.1496253E-01 Delta_et -0.2018967E+00 Pxc 0.7085315E+01 Qxc -0.4358730E+01 3,-1 36 3 +1 0.843807 0.920099 0.943514 Rho 0.2358885E-02 |GRAD(Rho)| 0.1774744E-17 GRAD(Rho)x 0.1464169E-17 GRAD(Rho)y -0.7487242E-18 GRAD(Rho)z 0.6673362E-18 Laplacian 0.8248010E-02 (-1/4)Del**2(Rho)) -0.2062003E-02 Diamond 0.7466070E-04 Metallicity 0.3492275E+00 Ellipticity -0.2259582E+01 Gb(Abramov) 0.1494686E-02 Vb(Abramov) -0.9273702E-03 Hb(Abramov) 0.5673162E-03 Ex_ueg -0.2319142E-03 Ec_ueg -0.3508785E-04 Delta_ex -0.3689660E-03 Delta_ec 0.2798073E-03 Delta_et -0.1202215E-02 Pxc 0.6609530E+01 Qxc -0.1318643E+01 3,+1 37 3 +1 1.212099 -2.916780 -0.706310 Rho 0.1345121E-01 |GRAD(Rho)| 0.2603276E-14 GRAD(Rho)x -0.5560013E-15 GRAD(Rho)y -0.1787205E-14 GRAD(Rho)z 0.1809367E-14 Laplacian 0.5437367E-01 (-1/4)Del**2(Rho)) -0.1359342E-01 Diamond 0.2341651E-02 Metallicity 0.9641844E+00 Ellipticity -0.1436280E+01 Gb(Abramov) 0.1124671E-01 Vb(Abramov) -0.8899993E-02 Hb(Abramov) 0.2346712E-02 Ex_ueg -0.2362654E-02 Ec_ueg -0.5269696E-03 Delta_ex -0.2703477E-02 Delta_ec 0.6141720E-03 Delta_et -0.4800733E-02 Pxc 0.4483473E+01 Qxc -0.4401824E+01 3,+1 38 3 -1 3.394602 -1.705528 0.637922 Rho 0.2167518E+00 |GRAD(Rho)| 0.9390312E-15 GRAD(Rho)x -0.8812937E-15 GRAD(Rho)y 0.3224146E-15 GRAD(Rho)z -0.3390842E-16 Laplacian 0.7718727E+00 (-1/4)Del**2(Rho)) -0.1929682E+00 Diamond 0.2435638E+01 Metallicity 0.6982410E+01 Ellipticity 0.2310572E-01 Gb(Abramov) 0.3532093E+00 Vb(Abramov) -0.5134503E+00 Hb(Abramov) -0.1602411E+00 Ex_ueg -0.9616167E-01 Ec_ueg -0.1284686E-01 Delta_ex -0.9094926E-01 Delta_ec 0.1778723E-01 Delta_et -0.2460712E+00 Pxc 0.7485230E+01 Qxc -0.5113177E+01 3,-1 39 3 -1 2.880147 -0.507597 -0.090692 Rho 0.7973702E-01 |GRAD(Rho)| 0.1001522E-15 GRAD(Rho)x -0.5125650E-16 GRAD(Rho)y -0.7858772E-16 GRAD(Rho)z -0.3503159E-16 Laplacian 0.3127631E+00 (-1/4)Del**2(Rho)) -0.7819078E-01 Diamond 0.2967389E+00 Metallicity 0.3254600E+01 Ellipticity 0.3337557E-01 Gb(Abramov) 0.9454047E-01 Vb(Abramov) -0.1108902E+00 Hb(Abramov) -0.1634969E-01 Ex_ueg -0.2534730E-01 Ec_ueg -0.4114938E-02 Delta_ex -0.2895837E-01 Delta_ec 0.9190207E-02 Delta_et -0.1088492E+00 Pxc 0.6159826E+01 Qxc -0.3151003E+01 3,-1 40 3 -1 -2.258141 2.634917 -0.378635 Rho 0.8735629E-01 |GRAD(Rho)| 0.5700360E-13 GRAD(Rho)x 0.1750322E-13 GRAD(Rho)y 0.5092429E-13 GRAD(Rho)z -0.1870201E-13 Laplacian 0.3303202E+00 (-1/4)Del**2(Rho)) -0.8258005E-01 Diamond 0.3413019E+00 Metallicity 0.3587856E+01 Ellipticity 0.3740903E-01 Gb(Abramov) 0.1044343E+00 Vb(Abramov) -0.1262885E+00 Hb(Abramov) -0.2185420E-01 Ex_ueg -0.2862710E-01 Ec_ueg -0.4565735E-02 Delta_ex -0.3104568E-01 Delta_ec 0.9204775E-02 Delta_et -0.1109243E+00 Pxc 0.6269987E+01 Qxc -0.3372780E+01 3,-1 41 3 -1 -0.046280 4.306870 0.209901 Rho 0.2140145E+00 |GRAD(Rho)| 0.6245702E-12 GRAD(Rho)x -0.6255208E-13 GRAD(Rho)y -0.5000784E-12 GRAD(Rho)z -0.3689130E-12 Laplacian 0.7664488E+00 (-1/4)Del**2(Rho)) -0.1916122E+00 Diamond 0.2377280E+01 Metallicity 0.6884442E+01 Ellipticity 0.2306369E-01 Gb(Abramov) 0.3475987E+00 Vb(Abramov) -0.5035851E+00 Hb(Abramov) -0.1559865E+00 Ex_ueg -0.9454591E-01 Ec_ueg -0.1266134E-01 Delta_ex -0.8998698E-01 Delta_ec 0.1767485E-01 Delta_et -0.2441199E+00 Pxc 0.7467292E+01 Qxc -0.5091243E+01 3,-1 42 3 -1 1.992195 -2.261498 0.595245 Rho 0.1539718E+00 |GRAD(Rho)| 0.5143321E-13 GRAD(Rho)x 0.2320572E-14 GRAD(Rho)y -0.4415687E-13 GRAD(Rho)z -0.2627090E-13 Laplacian 0.6129644E+00 (-1/4)Del**2(Rho)) -0.1532411E+00 Diamond 0.1276693E+01 Metallicity 0.4972558E+01 Ellipticity 0.3771830E-01 Gb(Abramov) 0.2291608E+00 Vb(Abramov) -0.3050805E+00 Hb(Abramov) -0.7591969E-01 Ex_ueg -0.6094995E-01 Ec_ueg -0.8698250E-02 Delta_ex -0.6620264E-01 Delta_ec 0.1536391E-01 Delta_et -0.2050474E+00 Pxc 0.7007151E+01 Qxc -0.4308970E+01 3,-1 43 3 -1 0.817376 3.129235 0.073128 Rho 0.8624828E-01 |GRAD(Rho)| 0.1057576E-15 GRAD(Rho)x 0.9811013E-16 GRAD(Rho)y -0.2946319E-16 GRAD(Rho)z 0.2628682E-16 Laplacian 0.3564571E+00 (-1/4)Del**2(Rho)) -0.8911428E-01 Diamond 0.3738151E+00 Metallicity 0.3254792E+01 Ellipticity 0.2347273E-01 Gb(Abramov) 0.1077509E+00 Vb(Abramov) -0.1263876E+00 Hb(Abramov) -0.1863665E-01 Ex_ueg -0.2814399E-01 Ec_ueg -0.4499848E-02 Delta_ex -0.3363621E-01 Delta_ec 0.1037506E-01 Delta_et -0.1250931E+00 Pxc 0.6254431E+01 Qxc -0.3242025E+01 3,-1 44 3 -1 -2.387814 -3.033578 0.023160 Rho 0.1034111E+00 |GRAD(Rho)| 0.3400736E-15 GRAD(Rho)x 0.5421011E-17 GRAD(Rho)y -0.3256198E-15 GRAD(Rho)z -0.9794073E-16 Laplacian 0.3854714E+00 (-1/4)Del**2(Rho)) -0.9636786E-01 Diamond 0.4961009E+00 Metallicity 0.4072860E+01 Ellipticity 0.6072110E-01 Gb(Abramov) 0.1296607E+00 Vb(Abramov) -0.1629535E+00 Hb(Abramov) -0.3329285E-01 Ex_ueg -0.3584879E-01 Ec_ueg -0.5532143E-02 Delta_ex -0.3780958E-01 Delta_ec 0.1057843E-01 Delta_et -0.1321569E+00 Pxc 0.6480092E+01 Qxc -0.3574216E+01 3,-1 45 3 +1 -1.541741 -2.944116 0.261322 Rho 0.4479466E-01 |GRAD(Rho)| 0.2597894E-13 GRAD(Rho)x -0.2013902E-13 GRAD(Rho)y 0.1617756E-13 GRAD(Rho)z -0.2758898E-14 Laplacian 0.1693874E+00 (-1/4)Del**2(Rho)) -0.4234685E-01 Diamond 0.3697804E-01 Metallicity 0.2298489E+01 Ellipticity -0.2817866E+01 Gb(Abramov) 0.4445353E-01 Vb(Abramov) -0.4656020E-01 Hb(Abramov) -0.2106677E-02 Ex_ueg -0.1174952E-01 Ec_ueg -0.2129229E-02 Delta_ex -0.1171866E-01 Delta_ec 0.1757228E-02 Delta_et -0.1735607E-01 Pxc 0.5518203E+01 Qxc -0.6668831E+01 3,+1 46 3 -1 -1.197845 -3.890557 -0.013581 Rho 0.1502370E+00 |GRAD(Rho)| 0.4985635E-15 GRAD(Rho)x 0.4896528E-15 GRAD(Rho)y 0.4818601E-16 GRAD(Rho)z 0.8052234E-16 Laplacian 0.5527165E+00 (-1/4)Del**2(Rho)) -0.1381791E+00 Diamond 0.1131425E+01 Metallicity 0.5293449E+01 Ellipticity 0.9664332E-01 Gb(Abramov) 0.2140268E+00 Vb(Abramov) -0.2898744E+00 Hb(Abramov) -0.7584765E-01 Ex_ueg -0.5898670E-01 Ec_ueg -0.8458685E-02 Delta_ex -0.5947122E-01 Delta_ec 0.1418181E-01 Delta_et -0.1892075E+00 Pxc 0.6973507E+01 Qxc -0.4193486E+01 3,-1 47 3 -1 -1.745641 -2.062194 0.507528 Rho 0.1326595E+00 |GRAD(Rho)| 0.3434415E-13 GRAD(Rho)x 0.2220790E-13 GRAD(Rho)y -0.2619782E-13 GRAD(Rho)z -0.6305313E-16 Laplacian 0.4544929E+00 (-1/4)Del**2(Rho)) -0.1136232E+00 Diamond 0.8003394E+00 Metallicity 0.5231785E+01 Ellipticity 0.8088525E-01 Gb(Abramov) 0.1748242E+00 Vb(Abramov) -0.2360252E+00 Hb(Abramov) -0.6120097E-01 Ex_ueg -0.4996925E-01 Ec_ueg -0.7342892E-02 Delta_ex -0.4743473E-01 Delta_ec 0.1200160E-01 Delta_et -0.1570894E+00 Pxc 0.6805117E+01 Qxc -0.3952366E+01 3,-1 48 3 -1 2.210383 -1.557742 -0.570713 Rho 0.1191598E+00 |GRAD(Rho)| 0.1790061E-12 GRAD(Rho)x 0.6413107E-13 GRAD(Rho)y 0.2577041E-13 GRAD(Rho)z 0.1651250E-12 Laplacian 0.4197299E+00 (-1/4)Del**2(Rho)) -0.1049325E+00 Diamond 0.6521939E+00 Metallicity 0.4737247E+01 Ellipticity 0.1440021E+00 Gb(Abramov) 0.1528035E+00 Vb(Abramov) -0.2006745E+00 Hb(Abramov) -0.4787102E-01 Ex_ueg -0.4330699E-01 Ec_ueg -0.6499640E-02 Delta_ex -0.4272920E-01 Delta_ec 0.1142831E-01 Delta_et -0.1469900E+00 Pxc 0.6662982E+01 Qxc -0.3738892E+01 3,-1 49 3 -1 -3.086934 -1.947954 -0.628693 Rho 0.2163282E+00 |GRAD(Rho)| 0.1651958E-13 GRAD(Rho)x -0.7380327E-14 GRAD(Rho)y 0.1407032E-13 GRAD(Rho)z -0.4522533E-14 Laplacian 0.7837705E+00 (-1/4)Del**2(Rho)) -0.1959426E+00 Diamond 0.2458128E+01 Metallicity 0.6854032E+01 Ellipticity 0.3131444E-01 Gb(Abramov) 0.3544613E+00 Vb(Abramov) -0.5129799E+00 Hb(Abramov) -0.1585186E+00 Ex_ueg -0.9591118E-01 Ec_ueg -0.1281812E-01 Delta_ex -0.9224816E-01 Delta_ec 0.1797048E-01 Delta_et -0.2481899E+00 Pxc 0.7482469E+01 Qxc -0.5133317E+01 3,-1 50 3 -1 -3.414445 -2.319701 0.845201 Rho 0.2157564E+00 |GRAD(Rho)| 0.6998617E-14 GRAD(Rho)x 0.4138074E-14 GRAD(Rho)y -0.4719017E-14 GRAD(Rho)z -0.3096427E-14 Laplacian 0.7723429E+00 (-1/4)Del**2(Rho)) -0.1930857E+00 Diamond 0.2416712E+01 Metallicity 0.6924828E+01 Ellipticity 0.2630380E-01 Gb(Abramov) 0.3515714E+00 Vb(Abramov) -0.5100571E+00 Hb(Abramov) -0.1584857E+00 Ex_ueg -0.9557329E-01 Ec_ueg -0.1277934E-01 Delta_ex -0.9085418E-01 Delta_ec 0.1774492E-01 Delta_et -0.2451222E+00 Pxc 0.7478733E+01 Qxc -0.5120011E+01 3,-1 51 3 -1 0.137187 -3.988378 -0.712960 Rho 0.2079678E+00 |GRAD(Rho)| 0.1943248E-15 GRAD(Rho)x 0.1159283E-15 GRAD(Rho)y -0.5678509E-17 GRAD(Rho)z -0.1558541E-15 Laplacian 0.7429305E+00 (-1/4)Del**2(Rho)) -0.1857326E+00 Diamond 0.2225400E+01 Metallicity 0.6771088E+01 Ellipticity 0.1997612E-01 Gb(Abramov) 0.3334237E+00 Vb(Abramov) -0.4811149E+00 Hb(Abramov) -0.1476911E+00 Ex_ueg -0.9100107E-01 Ec_ueg -0.1225299E-01 Delta_ex -0.8658037E-01 Delta_ec 0.1725983E-01 Delta_et -0.2378711E+00 Pxc 0.7426845E+01 Qxc -0.5016292E+01 3,-1 52 3 -1 -0.426087 2.584762 0.023467 Rho 0.1173253E+00 |GRAD(Rho)| 0.6948748E-16 GRAD(Rho)x -0.2960888E-16 GRAD(Rho)y 0.6243649E-16 GRAD(Rho)z -0.7314977E-17 Laplacian 0.4155785E+00 (-1/4)Del**2(Rho)) -0.1038946E+00 Diamond 0.6243413E+00 Metallicity 0.4662433E+01 Ellipticity 0.8801678E-01 Gb(Abramov) 0.1499967E+00 Vb(Abramov) -0.1960988E+00 Hb(Abramov) -0.4610208E-01 Ex_ueg -0.4242030E-01 Ec_ueg -0.6386012E-02 Delta_ex -0.4202037E-01 Delta_ec 0.1112233E-01 Delta_et -0.1422921E+00 Pxc 0.6642689E+01 Qxc -0.3778018E+01 3,-1 53 3 -1 0.254396 3.686954 -1.173150 Rho 0.2157888E+00 |GRAD(Rho)| 0.2281759E-13 GRAD(Rho)x -0.1061643E-13 GRAD(Rho)y -0.6104817E-14 GRAD(Rho)z 0.1925267E-13 Laplacian 0.7716946E+00 (-1/4)Del**2(Rho)) -0.1929236E+00 Diamond 0.2417515E+01 Metallicity 0.6932383E+01 Ellipticity 0.2409985E-01 Gb(Abramov) 0.3515192E+00 Vb(Abramov) -0.5101147E+00 Hb(Abramov) -0.1585955E+00 Ex_ueg -0.9559245E-01 Ec_ueg -0.1278154E-01 Delta_ex -0.9079613E-01 Delta_ec 0.1775551E-01 Delta_et -0.2453710E+00 Pxc 0.7478945E+01 Qxc -0.5113687E+01 3,-1 54 3 -1 2.200880 -0.863639 1.102119 Rho 0.2182567E+00 |GRAD(Rho)| 0.1050867E-15 GRAD(Rho)x -0.1916327E-16 GRAD(Rho)y -0.2168404E-18 GRAD(Rho)z -0.1033245E-15 Laplacian 0.7865248E+00 (-1/4)Del**2(Rho)) -0.1966312E+00 Diamond 0.2495174E+01 Metallicity 0.6931808E+01 Ellipticity 0.2540667E-01 Gb(Abramov) 0.3582558E+00 Vb(Abramov) -0.5198804E+00 Hb(Abramov) -0.1616246E+00 Ex_ueg -0.9705287E-01 Ec_ueg -0.1294902E-01 Delta_ex -0.9279615E-01 Delta_ec 0.1800937E-01 Delta_et -0.2489457E+00 Pxc 0.7494995E+01 Qxc -0.5152659E+01 3,-1 55 3 -1 3.847940 2.078841 0.863521 Rho 0.2122595E+00 |GRAD(Rho)| 0.3865867E-12 GRAD(Rho)x -0.2155900E-12 GRAD(Rho)y -0.1284389E-13 GRAD(Rho)z -0.3206326E-12 Laplacian 0.7600318E+00 (-1/4)Del**2(Rho)) -0.1900080E+00 Diamond 0.2327038E+01 Metallicity 0.6847941E+01 Ellipticity 0.2944588E-02 Gb(Abramov) 0.3435325E+00 Vb(Abramov) -0.4970571E+00 Hb(Abramov) -0.1535246E+00 Ex_ueg -0.9351357E-01 Ec_ueg -0.1254261E-01 Delta_ex -0.8900022E-01 Delta_ec 0.1748769E-01 Delta_et -0.2411026E+00 Pxc 0.7455670E+01 Qxc -0.5089308E+01 3,-1 56 3 -1 -0.546680 -2.914278 0.473060 Rho 0.1235081E+00 |GRAD(Rho)| 0.8780117E-13 GRAD(Rho)x 0.2998964E-13 GRAD(Rho)y -0.7789294E-13 GRAD(Rho)z -0.2724622E-13 Laplacian 0.4240497E+00 (-1/4)Del**2(Rho)) -0.1060124E+00 Diamond 0.6826641E+00 Metallicity 0.4977624E+01 Ellipticity 0.8981508E-01 Gb(Abramov) 0.1586233E+00 Vb(Abramov) -0.2112341E+00 Hb(Abramov) -0.5261086E-01 Ex_ueg -0.4542681E-01 Ec_ueg -0.6769904E-02 Delta_ex -0.4347094E-01 Delta_ec 0.1132889E-01 Delta_et -0.1464257E+00 Pxc 0.6710111E+01 Qxc -0.3837174E+01 3,-1 57 3 -1 2.444049 2.429579 0.268336 Rho 0.1703257E+00 |GRAD(Rho)| 0.7284787E-11 GRAD(Rho)x 0.6564025E-11 GRAD(Rho)y -0.2834669E-11 GRAD(Rho)z -0.1395113E-11 Laplacian 0.6846732E+00 (-1/4)Del**2(Rho)) -0.1711683E+00 Diamond 0.1580972E+01 Metallicity 0.5267406E+01 Ellipticity 0.3413277E-01 Gb(Abramov) 0.2643810E+00 Vb(Abramov) -0.3575938E+00 Hb(Abramov) -0.9321273E-01 Ex_ueg -0.6973091E-01 Ec_ueg -0.9757108E-02 Delta_ex -0.7558365E-01 Delta_ec 0.1629175E-01 Delta_et -0.2189608E+00 Pxc 0.7146678E+01 Qxc -0.4639382E+01 3,-1 58 3 -1 0.709701 -3.397392 0.477332 Rho 0.1028145E+00 |GRAD(Rho)| 0.9913444E-16 GRAD(Rho)x 0.9603998E-16 GRAD(Rho)y 0.2450975E-16 GRAD(Rho)z 0.1797404E-17 Laplacian 0.4146491E+00 (-1/4)Del**2(Rho)) -0.1036623E+00 Diamond 0.5342205E+00 Metallicity 0.3749930E+01 Ellipticity 0.1706489E-01 Gb(Abramov) 0.1338959E+00 Vb(Abramov) -0.1641295E+00 Hb(Abramov) -0.3023363E-01 Ex_ueg -0.3557331E-01 Ec_ueg -0.5495859E-02 Delta_ex -0.4068692E-01 Delta_ec 0.1151975E-01 Delta_et -0.1439186E+00 Pxc 0.6472749E+01 Qxc -0.3531929E+01 3,-1 59 3 -1 -1.596778 1.698812 0.166964 Rho 0.1398017E+00 |GRAD(Rho)| 0.4773630E-16 GRAD(Rho)x 0.1568027E-16 GRAD(Rho)y 0.3747358E-16 GRAD(Rho)z 0.2507218E-16 Laplacian 0.4833868E+00 (-1/4)Del**2(Rho)) -0.1208467E+00 Diamond 0.9049278E+00 Metallicity 0.5368328E+01 Ellipticity 0.7094064E-01 Gb(Abramov) 0.1886886E+00 Vb(Abramov) -0.2565305E+00 Hb(Abramov) -0.6784189E-01 Ex_ueg -0.5358809E-01 Ec_ueg -0.7793906E-02 Delta_ex -0.5107696E-01 Delta_ec 0.1257236E-01 Delta_et -0.1658567E+00 Pxc 0.6875640E+01 Qxc -0.4062639E+01 3,-1 60 3 -1 3.263667 1.133633 -0.254706 Rho 0.1731780E+00 |GRAD(Rho)| 0.4429332E-12 GRAD(Rho)x 0.3540765E-13 GRAD(Rho)y 0.4224813E-12 GRAD(Rho)z 0.1282408E-12 Laplacian 0.6541358E+00 (-1/4)Del**2(Rho)) -0.1635339E+00 Diamond 0.1562173E+01 Metallicity 0.5668043E+01 Ellipticity 0.4692648E-01 Gb(Abramov) 0.2635089E+00 Vb(Abramov) -0.3634838E+00 Hb(Abramov) -0.9997492E-01 Ex_ueg -0.7129220E-01 Ec_ueg -0.9943399E-02 Delta_ex -0.7269004E-01 Delta_ec 0.1580978E-01 Delta_et -0.2137667E+00 Pxc 0.7169802E+01 Qxc -0.4597788E+01 3,-1 61 3 -1 -3.225716 2.062216 0.559686 Rho 0.2146533E+00 |GRAD(Rho)| 0.1550388E-12 GRAD(Rho)x 0.9941733E-13 GRAD(Rho)y -0.7251841E-13 GRAD(Rho)z -0.9430960E-13 Laplacian 0.7673448E+00 (-1/4)Del**2(Rho)) -0.1918362E+00 Diamond 0.2388226E+01 Metallicity 0.6910643E+01 Ellipticity 0.2483313E-01 Gb(Abramov) 0.3488427E+00 Vb(Abramov) -0.5058492E+00 Hb(Abramov) -0.1570065E+00 Ex_ueg -0.9492232E-01 Ec_ueg -0.1270459E-01 Delta_ex -0.9015895E-01 Delta_ec 0.1767656E-01 Delta_et -0.2441762E+00 Pxc 0.7471498E+01 Qxc -0.5100480E+01 3,-1 62 3 -1 -0.095258 -4.616802 0.703432 Rho 0.2149604E+00 |GRAD(Rho)| 0.1995328E-15 GRAD(Rho)x 0.9603321E-16 GRAD(Rho)y -0.1614919E-15 GRAD(Rho)z 0.6716632E-16 Laplacian 0.7747780E+00 (-1/4)Del**2(Rho)) -0.1936945E+00 Diamond 0.2411865E+01 Metallicity 0.6860670E+01 Ellipticity 0.2699586E-01 Gb(Abramov) 0.3506087E+00 Vb(Abramov) -0.5075229E+00 Hb(Abramov) -0.1569142E+00 Ex_ueg -0.9510344E-01 Ec_ueg -0.1272540E-01 Delta_ex -0.9104335E-01 Delta_ec 0.1780051E-01 Delta_et -0.2457594E+00 Pxc 0.7473516E+01 Qxc -0.5114648E+01 3,-1 63 3 -1 1.089253 -3.052007 -1.505483 Rho 0.2849814E-01 |GRAD(Rho)| 0.4192856E-16 GRAD(Rho)x 0.4036377E-16 GRAD(Rho)y 0.1113217E-16 GRAD(Rho)z 0.2201091E-17 Laplacian 0.9029541E-01 (-1/4)Del**2(Rho)) -0.2257385E-01 Diamond 0.3023086E-01 Metallicity 0.2029123E+01 Ellipticity 0.5947704E-01 Gb(Abramov) 0.2268342E-01 Vb(Abramov) -0.2279299E-01 Hb(Abramov) -0.1095703E-03 Ex_ueg -0.6428956E-02 Ec_ueg -0.1266403E-02 Delta_ex -0.7283840E-02 Delta_ec 0.4151775E-02 Delta_et -0.3748097E-01 Pxc 0.5076548E+01 Qxc -0.1754392E+01 3,-1 64 3 -1 1.580316 -2.309648 -1.555332 Rho 0.3281879E+00 |GRAD(Rho)| 0.8890854E-15 GRAD(Rho)x -0.8728014E-15 GRAD(Rho)y 0.2082261E-16 GRAD(Rho)z 0.1680981E-15 Laplacian -0.1623482E+01 (-1/4)Del**2(Rho)) 0.4058706E+00 Diamond 0.5831814E+01 Metallicity -0.6627806E+01 Ellipticity 0.7706035E-02 Gb(Abramov) 0.1777582E+00 Vb(Abramov) -0.7613869E+00 Hb(Abramov) -0.5836288E+00 Ex_ueg -0.1671918E+00 Ec_ueg -0.2074900E-01 Delta_ex 0.1633400E+00 Delta_ec 0.5653849E-01 Delta_et -0.1356474E+01 Pxc 0.8057826E+01 Qxc 0.2889005E+01 3,-1 65 3 -1 3.749087 2.571783 -0.575732 Rho 0.2133365E+00 |GRAD(Rho)| 0.9345263E-14 GRAD(Rho)x -0.4198708E-14 GRAD(Rho)y -0.5214741E-14 GRAD(Rho)z 0.6520067E-14 Laplacian 0.7653529E+00 (-1/4)Del**2(Rho)) -0.1913382E+00 Diamond 0.2358368E+01 Metallicity 0.6857937E+01 Ellipticity 0.4301430E-02 Gb(Abramov) 0.3462564E+00 Vb(Abramov) -0.5011746E+00 Hb(Abramov) -0.1549182E+00 Ex_ueg -0.9414676E-01 Ec_ueg -0.1261545E-01 Delta_ex -0.8974469E-01 Delta_ec 0.1759330E-01 Delta_et -0.2426713E+00 Pxc 0.7462813E+01 Qxc -0.5101071E+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 38 41 43 53 35 52 29 32 62 46 58 51 56 44 50 49 47 57 60 55 65 48 64 42 39 54 61 40 34 59 63 30 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 10 28 16 17 26 12 21 24 27 28 24 1.757117 1.762682 2.109761 1.759434 1.875474 2.013672 1.951901 1.927942 1.760674 1.907932 2.045867 1.774854 1.996628 2.059765 1.759417 1.758310 1.968226 1.838536 1.841383 1.765030 1.762544 2.009030 0.990299 1.883875 2.151307 1.755246 1.761592 2.127729 1.758565 1.944528 1.910416 3.199293 1.757164 1.762722 2.110266 1.759474 1.875764 2.013696 1.952252 1.928262 1.760708 1.908292 2.046473 1.774889 1.996743 2.060138 1.759448 1.758388 1.968465 1.838870 1.841864 1.765056 1.762580 2.009515 0.990432 1.884690 2.151623 1.755358 1.761643 2.128058 1.758630 1.944788 1.915972 3.235646 21 21 25 21 23 23 23 23 21 23 24 21 23 25 21 22 23 22 22 21 21 23 18 23 25 21 21 25 21 23 24 35 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 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H -0.8001 2.0729 -0.9474 2.0829 -0.8049 2.1257 -0.8001 2.1487 -0.8502 2.2030 -0.8046 2.1229 -0.9571 -0.7980 -0.9315 -0.9446 -0.9621 -0.8017 -0.8437 -0.8368 -0.9255 -0.8255 -0.7789 -0.7850 -0.9370 -0.7843 -0.9245 0.2874 1.9662 1.9965 1.9327 1.9926 1.9631 1.9755 1.9642 1.9525 1.8758 1.9898 1.9644 1.9718 1.9402 1.9651 1.9412 1.9376 1.9464 1.9647 1.9645 1.9650 1.9427 1.9649 1.9672 1.9665 1.9506 1.9728 1.9502 0.5683 4.8044 6.1923 4.9904 6.1884 4.8132 6.1809 4.8071 6.1884 4.9442 6.1505 4.8115 6.1868 4.9911 4.8038 4.9610 4.9806 4.9879 4.8079 4.8510 4.8433 4.9534 4.8307 4.7823 4.7892 4.9555 4.7807 4.9437 0.1444 0.0295 3.7383 0.0243 3.7361 0.0285 3.7178 0.0288 3.7105 0.0302 3.6566 0.0288 3.7185 0.0258 0.0291 0.0293 0.0264 0.0278 0.0291 0.0282 0.0285 0.0294 0.0298 0.0295 0.0293 0.0309 0.0308 0.0307 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 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 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H -1.079348 3.089668 -1.236523 3.094456 -1.090650 3.095631 -1.084625 3.066264 -0.784211 3.110967 -1.085378 3.093141 -1.237766 -1.090255 -1.221315 -1.209959 -1.222919 -1.082647 -1.122307 -1.119092 -1.215595 -1.032597 -1.064046 -1.068663 -1.225494 -1.067788 -1.216124 0.007172 -0.859442 2.312936 -0.959386 2.303374 -0.879776 2.312317 -0.869462 2.289751 -0.894034 2.320115 -0.879845 2.307788 -0.976022 -0.871255 -1.001191 -0.980012 -0.973742 -0.873248 -0.917164 -0.911433 -1.000368 -0.846291 -0.843407 -0.849058 -0.957099 -0.847367 -0.936708 0.280030 -0.851528 2.464715 -1.009649 2.408152 -0.923352 2.450916 -0.877084 2.382238 -0.531347 2.430346 -0.899104 2.446499 -0.994156 -0.921629 -0.994647 -1.053557 -1.154595 -0.890881 -0.938947 -0.915667 -1.000714 -0.814687 -0.876884 -0.891921 -1.121697 -0.813528 -1.052861 -0.054429 -2.67114427 -2.19805198 -0.24014436 3.46758036 -50.25139571 -28.55678118 -8.76947163 -80.77028930 15.24132659 131.02168501 -151.6808 227.6847 -95.0791 -189.4408 -33.6368 -242.1528 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 0 Mar17-2023 18:37:42 Nodes: 1 Procs: 1 Mar17-2023 18:37:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar17-2023 18:37:44 Nodes: 1 Procs: 1 Mar17-2023 18:37:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar17-2023 18:37:45 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -8.86479020 -8.87807071 -8.88271715 -8.88912180 -8.88995186 -8.89068065 -8.89326361 -8.89375428 -8.89447474 -8.89479427 -8.89507669 -8.89554784 -8.89565637 -8.89577530 -8.89552924 -8.89575158 -8.89602820 -8.89609804 -8.89619679 -8.89618574 -8.89614094 -8.89605517 -8.89603684 -8.89609034 -8.89613955 -8.89628438 -8.89633633 -8.89618459 -8.89609867 -8.89617699 -8.89617690 -8.89623651 -8.89614702 -8.89601790 -8.89606741 -8.89617617 -8.89617257 -8.89607808 -8.89601152 -8.89602634 -8.89593304 -8.89595860 -8.89583410 -8.89610705 -8.89644283 -8.89657189 -8.89657751 -8.89659188 -8.89606672 -8.89624745 -8.89665920 -8.89673580 -8.89669049 -8.89619486 -8.89683397 -8.89683038 -8.89662169 -8.89702529 -8.89701548 -8.89696712 -8.89705044 -8.89706344 -8.89709585 -8.89710222 -8.89708455 -8.89706235 -8.89704727 -8.89707531 -8.89720781 -8.89731220 -8.89733998 -8.89741730 -8.89745564 -8.89750901 -8.89742322 -8.89751044 -8.89784946 -8.89738832 -8.89825955 -8.89838356 -8.89841355 -8.89841856 -8.89858482 -8.89864024 -8.89866716 -8.89862601 -8.89864685 -8.89879304 -8.89885617 -8.89888028 -8.89891517 -8.89892621 -8.89893669 -8.89895948 -8.89903539 -8.89900242 -8.89896971 -8.89896682 -8.89891178 -8.89895779 -8.89895087 GEOMETRY CONVERGED