ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 22:11:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 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 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 22:11:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 0.66 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 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 0 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 22:11:41 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 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 0 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb21-2023 22:11:41 Nodes: 1 Procs: 1 Feb21-2023 22:11:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 22:11:42 Hydrogen (TZP) kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 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 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 0 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb21-2023 22:11:41 Nodes: 1 Procs: 1 Feb21-2023 22:11:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb21-2023 22:11:42 Nodes: 1 Procs: 1 Feb21-2023 22:11:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 22:11:44 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 814.6623610000004 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -7.935 -7.864 -7.801 -7.787 -7.705 -7.625 -7.599 -7.545 -7.508 -7.317 -4.410 -4.294 -3.982 -3.823 -3.756 -3.693 -3.476 -3.280 -2.990 -2.866 A A A A A A A A A A A A A A A A A A A A 0.00000000041690 0.00029242717024 0.00011920254539 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 42 42 42 42 42 15 1 1 -2.973780 2.309672 1.797148 2.579456 1.140901 -0.688231 1.191167 -4.209799 0.288542 -1.271897 0.128626 0.766248 1.619560 3.820113 -1.027479 -3.804171 3.302922 -0.639252 3.818059 -0.533560 1.365017 -1.020215 -2.426829 0.137119 0.430740 -3.098572 -2.142924 -0.990649 2.811474 -0.397149 -3.325625 0.491977 -0.579173 1.104519 -0.907281 0.668028 -3.776098 -2.028469 0.791636 -2.885482 -1.900713 -1.838189 2.614547 -1.977086 -0.939372 0.528382 1.606989 -2.347875 -0.002005 -0.197194 2.907948 5.018523 -0.341850 -1.239693 0.779534 1.540950 1.173721 0.758405 -2.731047 -0.485432 0.830955 2.306590 -0.796368 -2.585111 -1.321885 -0.235787 -2.727163 2.161921 0.089802 3.394533 -0.430275 -0.293484 0.159313 0.129165 1.358248 5.842465 -0.534566 -0.740752 0.852329 -0.386315 3.353218 1 3 -3 -2.973780 2.309672 1.797148 Rho 0.3194720E+03 3,-3 2 3 -3 2.579456 1.140901 -0.688231 Rho 0.3190561E+03 3,-3 3 3 -3 1.191167 -4.209799 0.288542 Rho 0.3195152E+03 3,-3 4 3 -3 -1.271897 0.128626 0.766248 Rho 0.3187709E+03 3,-3 5 3 -3 1.619560 3.820113 -1.027479 Rho 0.3195365E+03 3,-3 6 3 -3 -3.804171 3.302922 -0.639252 Rho 0.3194736E+03 3,-3 7 3 -3 3.818059 -0.533560 1.365017 Rho 0.3195615E+03 3,-3 8 3 -3 -1.020215 -2.426829 0.137119 Rho 0.3189675E+03 3,-3 9 3 -3 0.430740 -3.098572 -2.142924 Rho 0.3195107E+03 3,-3 10 3 -3 -0.990649 2.811474 -0.397149 Rho 0.3189426E+03 3,-3 11 3 -3 -3.325625 0.491977 -0.579173 Rho 0.3190316E+03 3,-3 12 3 -3 1.104519 -0.907281 0.668028 Rho 0.3187994E+03 3,-3 13 3 -3 -3.776098 -2.028469 0.791636 Rho 0.3195110E+03 3,-3 14 3 -3 -2.885482 -1.900713 -1.838189 Rho 0.3195042E+03 3,-3 15 3 -3 2.614547 -1.977086 -0.939372 Rho 0.3190885E+03 3,-3 16 3 -3 0.528382 1.606989 -2.347875 Rho 0.3195195E+03 3,-3 17 3 -3 -0.002005 -0.197194 2.907948 Rho 0.3186641E+03 3,-3 18 3 -3 5.018523 -0.341850 -1.239693 Rho 0.3188042E+03 3,-3 19 3 -3 0.779534 1.540950 1.173721 Rho 0.3188964E+03 3,-3 20 3 -3 0.758405 -2.731047 -0.485432 Rho 0.1240647E+06 3,-3 21 3 -3 0.830955 2.306590 -0.796368 Rho 0.1240645E+06 3,-3 22 3 -3 -2.585111 -1.321885 -0.235787 Rho 0.1240647E+06 3,-3 23 3 -3 -2.727163 2.161921 0.089802 Rho 0.1240649E+06 3,-3 24 3 -3 3.394533 -0.430275 -0.293484 Rho 0.1240650E+06 3,-3 25 3 -3 0.159313 0.129165 1.358248 Rho 0.2439551E+04 3,-3 26 3 -3 5.842465 -0.534566 -0.740752 Rho 0.4524985E+00 3,-3 27 3 -3 0.852329 -0.386315 3.353218 Rho 0.4493550E+00 3,-3 28 3 -1 -2.860187 2.241394 1.004806 Rho 0.2318296E+00 |GRAD(Rho)| 0.4078084E-10 GRAD(Rho)x -0.5807017E-11 GRAD(Rho)y 0.3466310E-11 GRAD(Rho)z 0.4021617E-10 Laplacian 0.8126195E+00 (-1/4)Del**2(Rho)) -0.2031549E+00 Diamond 0.2794556E+01 Metallicity 0.7418920E+01 Ellipticity 0.1972200E-02 Gb(Abramov) 0.3866349E+00 Vb(Abramov) -0.5701149E+00 Hb(Abramov) -0.1834800E+00 Ex_ueg -0.1051825E+00 Ec_ueg -0.1387614E-01 Delta_ex -0.9750972E-01 Delta_ec 0.1851234E-01 Delta_et -0.2576783E+00 Pxc 0.7580096E+01 Qxc -0.5267283E+01 3,-1 29 3 -1 -1.747978 -1.889044 -0.049829 Rho 0.1283143E+00 |GRAD(Rho)| 0.2482978E-14 GRAD(Rho)x -0.2094028E-14 GRAD(Rho)y 0.1295188E-14 GRAD(Rho)z -0.3204936E-15 Laplacian 0.5215189E+00 (-1/4)Del**2(Rho)) -0.1303797E+00 Diamond 0.8745799E+00 Metallicity 0.4313221E+01 Ellipticity 0.1305251E-01 Gb(Abramov) 0.1806459E+00 Vb(Abramov) -0.2309121E+00 Hb(Abramov) -0.5026618E-01 Ex_ueg -0.4779898E-01 Ec_ueg -0.7070135E-02 Delta_ex -0.5390034E-01 Delta_ec 0.1371105E-01 Delta_et -0.1781802E+00 Pxc 0.6760688E+01 Qxc -0.3931161E+01 3,-1 30 3 +1 -0.433541 -1.171575 0.539265 Rho 0.1429357E-01 |GRAD(Rho)| 0.7649439E-17 GRAD(Rho)x -0.7512653E-17 GRAD(Rho)y 0.9215718E-18 GRAD(Rho)z -0.1106649E-17 Laplacian 0.6565113E-01 (-1/4)Del**2(Rho)) -0.1641278E-01 Diamond 0.3496912E-02 Metallicity 0.8836330E+00 Ellipticity -0.1463637E+01 Gb(Abramov) 0.1335900E-01 Vb(Abramov) -0.1030522E-01 Hb(Abramov) 0.3053781E-02 Ex_ueg -0.2561961E-02 Ec_ueg -0.5664568E-03 Delta_ex -0.3415268E-02 Delta_ec 0.9142995E-03 Delta_et -0.7109812E-02 Pxc 0.4522782E+01 Qxc -0.3735393E+01 3,+1 31 3 -1 -0.132468 2.554419 -0.574014 Rho 0.1337950E+00 |GRAD(Rho)| 0.2485808E-15 GRAD(Rho)x 0.2469270E-15 GRAD(Rho)y 0.2436067E-16 GRAD(Rho)z -0.1503314E-16 Laplacian 0.5511184E+00 (-1/4)Del**2(Rho)) -0.1377796E+00 Diamond 0.9690584E+00 Metallicity 0.4376241E+01 Ellipticity 0.2615640E-02 Gb(Abramov) 0.1923458E+00 Vb(Abramov) -0.2469121E+00 Hb(Abramov) -0.5456625E-01 Ex_ueg -0.5054033E-01 Ec_ueg -0.7414375E-02 Delta_ex -0.5750531E-01 Delta_ec 0.1428689E-01 Delta_et -0.1868019E+00 Pxc 0.6816533E+01 Qxc -0.4025039E+01 3,-1 32 3 +1 1.563635 0.505587 0.229274 Rho 0.1179644E-01 |GRAD(Rho)| 0.3267812E-16 GRAD(Rho)x -0.9147638E-17 GRAD(Rho)y 0.2760298E-16 GRAD(Rho)z 0.1490826E-16 Laplacian 0.5363280E-01 (-1/4)Del**2(Rho)) -0.1340820E-01 Diamond 0.2080335E-02 Metallicity 0.7854183E+00 Ellipticity -0.1336495E+01 Gb(Abramov) 0.1069398E-01 Vb(Abramov) -0.7979749E-02 Hb(Abramov) 0.2714226E-02 Ex_ueg -0.1983291E-02 Ec_ueg -0.4501802E-03 Delta_ex -0.2618835E-02 Delta_ec 0.6861713E-03 Delta_et -0.5131379E-02 Pxc 0.4405549E+01 Qxc -0.3816591E+01 3,+1 33 3 -1 0.409744 0.700644 1.276049 Rho 0.2048200E+00 |GRAD(Rho)| 0.4204264E-15 GRAD(Rho)x -0.1408803E-15 GRAD(Rho)y -0.3960715E-15 GRAD(Rho)z -0.6198863E-17 Laplacian 0.7383663E+00 (-1/4)Del**2(Rho)) -0.1845916E+00 Diamond 0.2362381E+01 Metallicity 0.6641943E+01 Ellipticity 0.2862178E-01 Gb(Abramov) 0.3274022E+00 Vb(Abramov) -0.4702128E+00 Hb(Abramov) -0.1428106E+00 Ex_ueg -0.8916919E-01 Ec_ueg -0.1204122E-01 Delta_ex -0.8696778E-01 Delta_ec 0.1946675E-01 Delta_et -0.2759585E+00 Pxc 0.7405329E+01 Qxc -0.4467504E+01 3,-1 34 3 -1 4.265476 -0.392325 -0.765221 Rho 0.1566354E+00 |GRAD(Rho)| 0.1943884E-13 GRAD(Rho)x 0.1438205E-13 GRAD(Rho)y -0.1307414E-13 GRAD(Rho)z -0.3031971E-15 Laplacian 0.5892338E+00 (-1/4)Del**2(Rho)) -0.1473085E+00 Diamond 0.1269917E+01 Metallicity 0.5322824E+01 Ellipticity 0.1252523E+00 Gb(Abramov) 0.2288885E+00 Vb(Abramov) -0.3104685E+00 Hb(Abramov) -0.8158002E-01 Ex_ueg -0.6235984E-01 Ec_ueg -0.8869621E-02 Delta_ex -0.6407092E-01 Delta_ec 0.1499269E-01 Delta_et -0.2012544E+00 Pxc 0.7030723E+01 Qxc -0.4273476E+01 3,-1 35 3 -1 3.618851 -0.485851 0.596942 Rho 0.2417798E+00 |GRAD(Rho)| 0.6415375E-15 GRAD(Rho)x -0.1385610E-15 GRAD(Rho)y -0.1834335E-16 GRAD(Rho)z -0.6261268E-15 Laplacian 0.8514056E+00 (-1/4)Del**2(Rho)) -0.2128514E+00 Diamond 0.3091864E+01 Metallicity 0.7594687E+01 Ellipticity 0.1585843E-01 Gb(Abramov) 0.4113242E+00 Vb(Abramov) -0.6097971E+00 Hb(Abramov) -0.1984728E+00 Ex_ueg -0.1112444E+00 Ec_ueg -0.1456223E-01 Delta_ex -0.1033494E+00 Delta_ec 0.1927321E-01 Delta_et -0.2692891E+00 Pxc 0.7639245E+01 Qxc -0.5362333E+01 3,-1 36 3 -1 -3.224526 -1.701247 0.314431 Rho 0.2359952E+00 |GRAD(Rho)| 0.1057971E-13 GRAD(Rho)x -0.8871105E-14 GRAD(Rho)y -0.1875805E-14 GRAD(Rho)z 0.5451152E-14 Laplacian 0.8212725E+00 (-1/4)Del**2(Rho)) -0.2053181E+00 Diamond 0.2888402E+01 Metallicity 0.7561902E+01 Ellipticity 0.1911364E-01 Gb(Abramov) 0.3956447E+00 Vb(Abramov) -0.5859712E+00 Hb(Abramov) -0.1903265E+00 Ex_ueg -0.1077100E+00 Ec_ueg -0.1416271E-01 Delta_ex -0.9902047E-01 Delta_ec 0.1864149E-01 Delta_et -0.2598252E+00 Pxc 0.7605180E+01 Qxc -0.5311832E+01 3,-1 37 3 -1 -1.970571 1.110194 0.426951 Rho 0.2782275E-01 |GRAD(Rho)| 0.4592434E-16 GRAD(Rho)x -0.2297556E-16 GRAD(Rho)y 0.3975491E-16 GRAD(Rho)z 0.8461859E-18 Laplacian 0.1158495E+00 (-1/4)Del**2(Rho)) -0.2896237E-01 Diamond 0.2637540E-01 Metallicity 0.1519565E+01 Ellipticity 0.2894385E+00 Gb(Abramov) 0.2664328E-01 Vb(Abramov) -0.2432418E-01 Hb(Abramov) 0.2319092E-02 Ex_ueg -0.6226611E-02 Ec_ueg -0.1231859E-02 Delta_ex -0.8245197E-02 Delta_ec 0.3448508E-02 Delta_et -0.3101530E-01 Pxc 0.5054646E+01 Qxc -0.2390946E+01 3,-1 38 3 +1 -0.650728 1.463357 0.297891 Rho 0.1116164E-01 |GRAD(Rho)| 0.1455127E-16 GRAD(Rho)x 0.6640553E-17 GRAD(Rho)y -0.1181471E-16 GRAD(Rho)z 0.5296709E-17 Laplacian 0.4733125E-01 (-1/4)Del**2(Rho)) -0.1183281E-01 Diamond 0.1760001E-02 Metallicity 0.8116053E+00 Ellipticity -0.1415872E+01 Gb(Abramov) 0.9489138E-02 Vb(Abramov) -0.7145463E-02 Hb(Abramov) 0.2343676E-02 Ex_ueg -0.1842279E-02 Ec_ueg -0.4210068E-03 Delta_ex -0.2296216E-02 Delta_ec 0.6385981E-03 Delta_et -0.4684746E-02 Pxc 0.4375890E+01 Qxc -0.3595714E+01 3,+1 39 3 -1 -1.805707 2.488999 -0.167010 Rho 0.1386627E+00 |GRAD(Rho)| 0.1928581E-15 GRAD(Rho)x -0.1312562E-15 GRAD(Rho)y -0.1412919E-15 GRAD(Rho)z -0.1633080E-17 Laplacian 0.5720912E+00 (-1/4)Del**2(Rho)) -0.1430228E+00 Diamond 0.1043347E+01 Metallicity 0.4474530E+01 Ellipticity 0.2325504E-01 Gb(Abramov) 0.2020085E+00 Vb(Abramov) -0.2609942E+00 Hb(Abramov) -0.5898571E-01 Ex_ueg -0.5300678E-01 Ec_ueg -0.7721764E-02 Delta_ex -0.6013995E-01 Delta_ec 0.1456994E-01 Delta_et -0.1912770E+00 Pxc 0.6864594E+01 Qxc -0.4127672E+01 3,-1 40 3 -1 0.583984 -2.925719 -1.374499 Rho 0.2329086E+00 |GRAD(Rho)| 0.1358828E-15 GRAD(Rho)x -0.4519768E-16 GRAD(Rho)y -0.6399503E-16 GRAD(Rho)z -0.1110223E-15 Laplacian 0.8388663E+00 (-1/4)Del**2(Rho)) -0.2097166E+00 Diamond 0.2885163E+01 Metallicity 0.7242631E+01 Ellipticity 0.3207018E-01 Gb(Abramov) 0.3929610E+00 Vb(Abramov) -0.5762054E+00 Hb(Abramov) -0.1832444E+00 Ex_ueg -0.1058358E+00 Ec_ueg -0.1395028E-01 Delta_ex -0.1006929E+00 Delta_ec 0.1892819E-01 Delta_et -0.2628779E+00 Pxc 0.7586639E+01 Qxc -0.5319730E+01 3,-1 41 3 -1 -0.180511 -2.550462 -0.165265 Rho 0.1428151E+00 |GRAD(Rho)| 0.1361546E-15 GRAD(Rho)x -0.1318390E-15 GRAD(Rho)y -0.2786061E-16 GRAD(Rho)z 0.1950209E-16 Laplacian 0.5804162E+00 (-1/4)Del**2(Rho)) -0.1451040E+00 Diamond 0.1101207E+01 Metallicity 0.4632660E+01 Ellipticity 0.1722850E-01 Gb(Abramov) 0.2087723E+00 Vb(Abramov) -0.2724406E+00 Hb(Abramov) -0.6366827E-01 Ex_ueg -0.5513370E-01 Ec_ueg -0.7985174E-02 Delta_ex -0.6150459E-01 Delta_ec 0.1476034E-01 Delta_et -0.1947999E+00 Pxc 0.6904509E+01 Qxc -0.4166880E+01 3,-1 42 3 -1 1.726512 -2.317692 -0.706715 Rho 0.1009486E+00 |GRAD(Rho)| 0.1718386E-12 GRAD(Rho)x -0.1638227E-12 GRAD(Rho)y -0.4565768E-13 GRAD(Rho)z 0.2461692E-13 Laplacian 0.3971953E+00 (-1/4)Del**2(Rho)) -0.9929883E-01 Diamond 0.5036437E+00 Metallicity 0.3797022E+01 Ellipticity 0.5422028E-01 Gb(Abramov) 0.1290392E+00 Vb(Abramov) -0.1587796E+00 Hb(Abramov) -0.2974036E-01 Ex_ueg -0.3471514E-01 Ec_ueg -0.5382553E-02 Delta_ex -0.3886029E-01 Delta_ec 0.1117286E-01 Delta_et -0.1391984E+00 Pxc 0.6449569E+01 Qxc -0.3478099E+01 3,-1 43 3 -1 0.911073 -1.778829 0.117758 Rho 0.7192509E-01 |GRAD(Rho)| 0.1378934E-12 GRAD(Rho)x 0.1198088E-12 GRAD(Rho)y 0.6576683E-13 GRAD(Rho)z 0.1830800E-13 Laplacian 0.2977118E+00 (-1/4)Del**2(Rho)) -0.7442796E-01 Diamond 0.2451545E+00 Metallicity 0.2879284E+01 Ellipticity 0.6437706E-01 Gb(Abramov) 0.8533517E-01 Vb(Abramov) -0.9624238E-01 Hb(Abramov) -0.1090721E-01 Ex_ueg -0.2209152E-01 Ec_ueg -0.3658573E-02 Delta_ex -0.2682709E-01 Delta_ec 0.8738635E-02 Delta_et -0.1009536E+00 Pxc 0.6038288E+01 Qxc -0.3069940E+01 3,-1 44 3 +1 2.121723 -1.063461 -0.039160 Rho 0.2897923E-01 |GRAD(Rho)| 0.4427597E-16 GRAD(Rho)x 0.2217761E-16 GRAD(Rho)y 0.3766628E-16 GRAD(Rho)z -0.7054489E-17 Laplacian 0.1174258E+00 (-1/4)Del**2(Rho)) -0.2935644E-01 Diamond 0.1682091E-01 Metallicity 0.1604456E+01 Ellipticity -0.2568468E+01 Gb(Abramov) 0.2742115E-01 Vb(Abramov) -0.2548585E-01 Hb(Abramov) 0.1935294E-02 Ex_ueg -0.6574067E-02 Ec_ueg -0.1291076E-02 Delta_ex -0.7419958E-02 Delta_ec 0.1673788E-02 Delta_et -0.1534932E-01 Pxc 0.5091930E+01 Qxc -0.4433034E+01 3,+1 45 3 -1 -1.881116 -0.587629 0.288750 Rho 0.6914797E-01 |GRAD(Rho)| 0.8903938E-13 GRAD(Rho)x -0.6106203E-13 GRAD(Rho)y -0.5287337E-13 GRAD(Rho)z -0.3746795E-13 Laplacian 0.2905794E+00 (-1/4)Del**2(Rho)) -0.7264486E-01 Diamond 0.2282716E+00 Metallicity 0.2762574E+01 Ellipticity 0.5018946E-01 Gb(Abramov) 0.8187771E-01 Vb(Abramov) -0.9111056E-01 Hb(Abramov) -0.9232851E-02 Ex_ueg -0.2096159E-01 Ec_ueg -0.3497864E-02 Delta_ex -0.2596014E-01 Delta_ec 0.8605184E-02 Delta_et -0.9850652E-01 Pxc 0.5992683E+01 Qxc -0.3016802E+01 3,-1 46 3 +1 -2.198869 0.815264 0.227217 Rho 0.2554737E-01 |GRAD(Rho)| 0.5937436E-16 GRAD(Rho)x -0.1260366E-16 GRAD(Rho)y 0.5802120E-16 GRAD(Rho)z -0.5415551E-19 Laplacian 0.1059419E+00 (-1/4)Del**2(Rho)) -0.2648547E-01 Diamond 0.1270933E-01 Metallicity 0.1441415E+01 Ellipticity -0.2187336E+01 Gb(Abramov) 0.2401974E-01 Vb(Abramov) -0.2155401E-01 Hb(Abramov) 0.2465733E-02 Ex_ueg -0.5557079E-02 Ec_ueg -0.1116313E-02 Delta_ex -0.6462022E-02 Delta_ec 0.1502726E-02 Delta_et -0.1339904E-01 Pxc 0.4978067E+01 Qxc -0.4300200E+01 3,+1 47 3 -1 0.990813 -3.524658 -0.071109 Rho 0.2360743E+00 |GRAD(Rho)| 0.6510430E-15 GRAD(Rho)x -0.1450120E-15 GRAD(Rho)y 0.5174355E-15 GRAD(Rho)z -0.3675445E-15 Laplacian 0.8217598E+00 (-1/4)Del**2(Rho)) -0.2054400E+00 Diamond 0.2889766E+01 Metallicity 0.7561642E+01 Ellipticity 0.2113732E-01 Gb(Abramov) 0.3958705E+00 Vb(Abramov) -0.5863011E+00 Hb(Abramov) -0.1904306E+00 Ex_ueg -0.1077581E+00 Ec_ueg -0.1416816E-01 Delta_ex -0.9907961E-01 Delta_ec 0.1863601E-01 Delta_et -0.2596906E+00 Pxc 0.7605652E+01 Qxc -0.5316569E+01 3,-1 48 3 -1 -3.304105 2.772854 -0.298755 Rho 0.2317738E+00 |GRAD(Rho)| 0.1029361E-13 GRAD(Rho)x -0.8619895E-14 GRAD(Rho)y 0.4601679E-14 GRAD(Rho)z -0.3237346E-14 Laplacian 0.8263603E+00 (-1/4)Del**2(Rho)) -0.2065901E+00 Diamond 0.2815848E+01 Metallicity 0.7292631E+01 Ellipticity 0.1334660E-01 Gb(Abramov) 0.3888242E+00 Vb(Abramov) -0.5710584E+00 Hb(Abramov) -0.1822342E+00 Ex_ueg -0.1051488E+00 Ec_ueg -0.1387231E-01 Delta_ex -0.9901216E-01 Delta_ec 0.1857639E-01 Delta_et -0.2575310E+00 Pxc 0.7579757E+01 Qxc -0.5330001E+01 3,-1 49 3 -1 -2.744500 -1.630282 -1.095198 Rho 0.2322297E+00 |GRAD(Rho)| 0.2197947E-14 GRAD(Rho)x 0.3966283E-15 GRAD(Rho)y 0.7391548E-15 GRAD(Rho)z 0.2031578E-14 Laplacian 0.8411268E+00 (-1/4)Del**2(Rho)) -0.2102817E+00 Diamond 0.2877777E+01 Metallicity 0.7188108E+01 Ellipticity 0.3261812E-01 Gb(Abramov) 0.3921091E+00 Vb(Abramov) -0.5739365E+00 Hb(Abramov) -0.1818274E+00 Ex_ueg -0.1054246E+00 Ec_ueg -0.1390363E-01 Delta_ex -0.1008598E+00 Delta_ec 0.1894547E-01 Delta_et -0.2628729E+00 Pxc 0.7582526E+01 Qxc -0.5323690E+01 3,-1 50 3 -1 2.211538 -0.671160 0.181983 Rho 0.3192032E-01 |GRAD(Rho)| 0.9636805E-16 GRAD(Rho)x -0.8824887E-16 GRAD(Rho)y -0.2374281E-16 GRAD(Rho)z 0.3058133E-16 Laplacian 0.1314540E+00 (-1/4)Del**2(Rho)) -0.3286351E-01 Diamond 0.3426135E-01 Metallicity 0.1683777E+01 Ellipticity 0.2632546E+00 Gb(Abramov) 0.3113148E-01 Vb(Abramov) -0.2939945E-01 Hb(Abramov) 0.1732031E-02 Ex_ueg -0.7478390E-02 Ec_ueg -0.1443079E-02 Delta_ex -0.9530168E-02 Delta_ec 0.3656562E-02 Delta_et -0.3417251E-01 Pxc 0.5182247E+01 Qxc -0.2606319E+01 3,-1 51 3 -1 2.945846 0.398806 -0.495478 Rho 0.1813012E+00 |GRAD(Rho)| 0.3295461E-14 GRAD(Rho)x 0.2472171E-14 GRAD(Rho)y -0.8077306E-16 GRAD(Rho)z -0.2177593E-14 Laplacian 0.7230653E+00 (-1/4)Del**2(Rho)) -0.1807663E+00 Diamond 0.1793811E+01 Metallicity 0.5534818E+01 Ellipticity 0.1717879E-01 Gb(Abramov) 0.2872623E+00 Vb(Abramov) -0.3937583E+00 Hb(Abramov) -0.1064960E+00 Ex_ueg -0.7578546E-01 Ec_ueg -0.1047652E-01 Delta_ex -0.8104478E-01 Delta_ec 0.1684182E-01 Delta_et -0.2275212E+00 Pxc 0.7233836E+01 Qxc -0.4812115E+01 3,-1 52 3 -1 -0.420684 0.117573 1.116687 Rho 0.2051616E+00 |GRAD(Rho)| 0.6114580E-13 GRAD(Rho)x 0.5655778E-13 GRAD(Rho)y 0.3311747E-14 GRAD(Rho)z 0.2300129E-13 Laplacian 0.7541802E+00 (-1/4)Del**2(Rho)) -0.1885450E+00 Diamond 0.2450248E+01 Metallicity 0.6520761E+01 Ellipticity 0.1769747E-01 Gb(Abramov) 0.3306062E+00 Vb(Abramov) -0.4726674E+00 Hb(Abramov) -0.1420612E+00 Ex_ueg -0.8936756E-01 Ec_ueg -0.1206418E-01 Delta_ex -0.8908027E-01 Delta_ec 0.2025500E-01 Delta_et -0.2883884E+00 Pxc 0.7407680E+01 Qxc -0.4397939E+01 3,-1 53 3 -1 1.254649 3.118276 -0.920981 Rho 0.2374802E+00 |GRAD(Rho)| 0.9900211E-14 GRAD(Rho)x 0.9629667E-14 GRAD(Rho)y 0.6354509E-15 GRAD(Rho)z -0.2209048E-14 Laplacian 0.8230012E+00 (-1/4)Del**2(Rho)) -0.2057503E+00 Diamond 0.2916037E+01 Metallicity 0.7625323E+01 Ellipticity 0.2775218E-01 Gb(Abramov) 0.3986523E+00 Vb(Abramov) -0.5915542E+00 Hb(Abramov) -0.1929020E+00 Ex_ueg -0.1086146E+00 Ec_ueg -0.1426510E-01 Delta_ex -0.9938875E-01 Delta_ec 0.1864302E-01 Delta_et -0.2599080E+00 Pxc 0.7614009E+01 Qxc -0.5331150E+01 3,-1 54 3 -1 0.792641 1.879139 0.219605 Rho 0.8850953E-01 |GRAD(Rho)| 0.9494470E-15 GRAD(Rho)x 0.5577183E-16 GRAD(Rho)y 0.4114429E-15 GRAD(Rho)z -0.8538465E-15 Laplacian 0.3442976E+00 (-1/4)Del**2(Rho)) -0.8607439E-01 Diamond 0.3623436E+00 Metallicity 0.3518270E+01 Ellipticity 0.2161963E-01 Gb(Abramov) 0.1078551E+00 Vb(Abramov) -0.1296358E+00 Hb(Abramov) -0.2178070E-01 Ex_ueg -0.2913210E-01 Ec_ueg -0.4634427E-02 Delta_ex -0.3247574E-01 Delta_ec 0.9600057E-02 Delta_et -0.1160393E+00 Pxc 0.6286019E+01 Qxc -0.3382869E+01 3,-1 55 3 -1 0.118962 -0.005532 1.984234 Rho 0.1896108E+00 |GRAD(Rho)| 0.1651997E-15 GRAD(Rho)x 0.1195241E-16 GRAD(Rho)y -0.5367220E-16 GRAD(Rho)z 0.1557799E-15 Laplacian 0.5564558E+00 (-1/4)Del**2(Rho)) -0.1391139E+00 Diamond 0.1731193E+01 Metallicity 0.7749751E+01 Ellipticity 0.9050354E-01 Gb(Abramov) 0.2724257E+00 Vb(Abramov) -0.4057375E+00 Hb(Abramov) -0.1333118E+00 Ex_ueg -0.8045183E-01 Ec_ueg -0.1102580E-01 Delta_ex -0.6508486E-01 Delta_ec 0.1637485E-01 Delta_et -0.2339490E+00 Pxc 0.7296691E+01 Qxc -0.3974683E+01 3,-1 56 3 -1 1.735071 1.685160 -0.725270 Rho 0.8667885E-01 |GRAD(Rho)| 0.3566033E-15 GRAD(Rho)x -0.2932123E-15 GRAD(Rho)y 0.1986089E-15 GRAD(Rho)z -0.4179684E-16 Laplacian 0.3585826E+00 (-1/4)Del**2(Rho)) -0.8964565E-01 Diamond 0.3785869E+00 Metallicity 0.3262465E+01 Ellipticity 0.2765651E-01 Gb(Abramov) 0.1085081E+00 Vb(Abramov) -0.1273705E+00 Hb(Abramov) -0.1886242E-01 Ex_ueg -0.2833148E-01 Ec_ueg -0.4525438E-02 Delta_ex -0.3388076E-01 Delta_ec 0.1043601E-01 Delta_et -0.1259733E+00 Pxc 0.6260494E+01 Qxc -0.3246524E+01 3,-1 57 3 -1 -3.030452 1.270888 -0.251956 Rho 0.1503454E+00 |GRAD(Rho)| 0.3975413E-13 GRAD(Rho)x 0.8848926E-14 GRAD(Rho)y 0.3712522E-13 GRAD(Rho)z 0.1112677E-13 Laplacian 0.5787979E+00 (-1/4)Del**2(Rho)) -0.1446995E+00 Diamond 0.1174256E+01 Metallicity 0.5061004E+01 Ellipticity 0.4669558E-01 Gb(Abramov) 0.2185204E+00 Vb(Abramov) -0.2923413E+00 Hb(Abramov) -0.7382094E-01 Ex_ueg -0.5904350E-01 Ec_ueg -0.8465631E-02 Delta_ex -0.6217351E-01 Delta_ec 0.1464295E-01 Delta_et -0.1949100E+00 Pxc 0.6974495E+01 Qxc -0.4245967E+01 3,-1 58 3 -1 -2.954431 -0.357253 -0.398906 Rho 0.1193808E+00 |GRAD(Rho)| 0.2463467E-15 GRAD(Rho)x -0.9546400E-16 GRAD(Rho)y -0.2172199E-15 GRAD(Rho)z 0.6624814E-16 Laplacian 0.4609590E+00 (-1/4)Del**2(Rho)) -0.1152397E+00 Diamond 0.7131499E+00 Metallicity 0.4326884E+01 Ellipticity 0.4430276E-01 Gb(Abramov) 0.1599313E+00 Vb(Abramov) -0.2046229E+00 Hb(Abramov) -0.4469158E-01 Ex_ueg -0.4341414E-01 Ec_ueg -0.6513348E-02 Delta_ex -0.4688349E-01 Delta_ec 0.1243203E-01 Delta_et -0.1597701E+00 Pxc 0.6665411E+01 Qxc -0.3771186E+01 3,-1 59 3 -1 2.964797 -1.248043 -0.622175 Rho 0.1704402E+00 |GRAD(Rho)| 0.2476310E-14 GRAD(Rho)x 0.2092375E-14 GRAD(Rho)y 0.1207476E-14 GRAD(Rho)z -0.5441340E-15 Laplacian 0.6352494E+00 (-1/4)Del**2(Rho)) -0.1588123E+00 Diamond 0.1500897E+01 Metallicity 0.5683583E+01 Ellipticity 0.4498242E-01 Gb(Abramov) 0.2563121E+00 Vb(Abramov) -0.3538118E+00 Hb(Abramov) -0.9749974E-01 Ex_ueg -0.6979340E-01 Ec_ueg -0.9764575E-02 Delta_ex -0.7041552E-01 Delta_ec 0.1560600E-01 Delta_et -0.2111679E+00 Pxc 0.7147612E+01 Qxc -0.4512078E+01 3,-1 60 3 -1 5.657178 -0.492290 -0.848329 Rho 0.3291892E+00 |GRAD(Rho)| 0.5242728E-13 GRAD(Rho)x -0.4517797E-13 GRAD(Rho)y 0.9047001E-14 GRAD(Rho)z -0.2501445E-13 Laplacian -0.1760810E+01 (-1/4)Del**2(Rho)) 0.4402025E+00 Diamond 0.6346140E+01 Metallicity -0.6142002E+01 Ellipticity 0.1442917E-02 Gb(Abramov) 0.1571524E+00 Vb(Abramov) -0.7545073E+00 Hb(Abramov) -0.5973549E+00 Ex_ueg -0.1678723E+00 Ec_ueg -0.2082312E-01 Delta_ex 0.1773757E+00 Delta_ec 0.6130811E-01 Delta_et -0.1472792E+01 Pxc 0.8061823E+01 Qxc 0.2893184E+01 3,-1 61 3 -1 0.533957 -0.296726 1.077390 Rho 0.1988440E+00 |GRAD(Rho)| 0.2345784E-15 GRAD(Rho)x 0.1699307E-15 GRAD(Rho)y 0.1613759E-15 GRAD(Rho)z 0.1041340E-16 Laplacian 0.6956798E+00 (-1/4)Del**2(Rho)) -0.1739200E+00 Diamond 0.2162006E+01 Metallicity 0.6710030E+01 Ellipticity 0.3932193E-01 Gb(Abramov) 0.3104480E+00 Vb(Abramov) -0.4469760E+00 Hb(Abramov) -0.1365280E+00 Ex_ueg -0.8571726E-01 Ec_ueg -0.1164069E-01 Delta_ex -0.8143194E-01 Delta_ec 0.1865314E-01 Delta_et -0.2640124E+00 Pxc 0.7363589E+01 Qxc -0.4365588E+01 3,-1 62 3 -1 0.667089 -0.343696 3.249920 Rho 0.3297753E+00 |GRAD(Rho)| 0.1087571E-14 GRAD(Rho)x -0.1079080E-14 GRAD(Rho)y 0.6648605E-16 GRAD(Rho)z -0.1182246E-15 Laplacian -0.1801110E+01 (-1/4)Del**2(Rho)) 0.4502775E+00 Diamond 0.6423909E+01 Metallicity -0.6022402E+01 Ellipticity 0.8908692E-02 Gb(Abramov) 0.1517737E+00 Vb(Abramov) -0.7538249E+00 Hb(Abramov) -0.6020512E+00 Ex_ueg -0.1682710E+00 Ec_ueg -0.2086654E-01 Delta_ex 0.1818452E+00 Delta_ec 0.6220551E-01 Delta_et -0.1497328E+01 Pxc 0.8064154E+01 Qxc 0.2923297E+01 3,-1 63 3 -1 0.669801 1.928872 -1.627148 Rho 0.2337720E+00 |GRAD(Rho)| 0.5639061E-15 GRAD(Rho)x 0.1064415E-15 GRAD(Rho)y -0.8619407E-17 GRAD(Rho)z 0.5537020E-15 Laplacian 0.8272759E+00 (-1/4)Del**2(Rho)) -0.2068190E+00 Diamond 0.2871789E+01 Metallicity 0.7389533E+01 Ellipticity 0.3434598E-01 Gb(Abramov) 0.3925953E+00 Vb(Abramov) -0.5783716E+00 Hb(Abramov) -0.1857763E+00 Ex_ueg -0.1063592E+00 Ec_ueg -0.1400965E-01 Delta_ex -0.9947317E-01 Delta_ec 0.1878235E-01 Delta_et -0.2614703E+00 Pxc 0.7591852E+01 Qxc -0.5296097E+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 28 47 41 40 43 42 56 51 53 31 63 54 45 37 52 29 58 36 49 48 39 57 35 50 59 34 61 55 33 62 60 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 1.731382 1.724246 1.908824 1.729081 2.185495 2.054210 2.104229 1.813496 1.722226 1.931974 1.728631 2.114260 2.198315 2.590303 1.548815 1.951630 1.989063 1.724328 1.730016 1.730130 1.916904 1.895889 1.714838 2.529072 1.848830 1.881615 1.563342 1.591887 1.553017 0.981794 0.982325 1.731439 1.724310 1.909483 1.729106 2.186874 2.055035 2.104819 1.813966 1.722296 1.932607 1.728671 2.115657 2.199939 2.591302 1.549081 1.952353 1.990246 1.724396 1.730055 1.730185 1.917316 1.896466 1.714888 2.530144 1.849450 1.883005 1.563568 1.593195 1.553183 0.982268 0.982559 21 21 23 21 25 25 25 23 21 23 21 25 25 29 20 23 23 21 23 21 25 23 21 29 23 23 19 23 21 17 19 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 Mo O Mo O O O Mo O Mo O Mo O O P O O O O O O O O O O H H -0.7146 2.2110 -0.9057 2.1415 -0.6818 -0.9870 -0.6685 2.2084 -0.7023 2.2712 -0.6723 2.4620 -0.9365 -0.6726 2.0744 -0.9431 -0.9441 -0.9963 -0.6845 -0.6748 -0.9202 -0.6616 -0.6725 -0.6996 -0.8862 0.3242 0.3316 1.9819 1.9896 1.9484 2.0159 1.9840 1.8921 1.9863 1.9920 1.9808 1.9465 1.9913 1.9094 1.9397 1.9838 2.5494 1.9386 1.9448 1.8930 1.9833 1.9832 1.9501 1.9848 1.8651 1.8883 1.9094 0.5789 0.5779 4.6990 6.1177 4.9289 6.1511 4.6626 5.0576 4.6466 6.1209 4.6877 6.1164 4.6439 6.0777 4.9685 4.6544 7.5445 4.9782 4.9705 5.0659 4.6660 4.6574 4.9400 4.6420 4.7653 4.7802 4.9352 0.0970 0.0905 0.0337 3.6817 0.0284 3.6915 0.0352 0.0373 0.0355 3.6788 0.0338 3.6659 0.0372 3.5509 0.0283 0.0344 0.8317 0.0263 0.0288 0.0374 0.0352 0.0341 0.0301 0.0348 0.0421 0.0311 0.0415 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 O Mo O Mo O O O Mo O Mo O Mo O O P O O O O O O O O O O H H -0.987403 3.108241 -1.162456 3.115262 -0.954241 -1.096087 -0.938138 3.111467 -0.977740 3.103189 -0.928277 3.146770 -1.209647 -0.955611 2.023326 -1.215870 -1.193391 -1.097073 -0.957623 -0.957318 -1.161797 -0.954721 -0.499805 -0.656588 -1.003298 0.144661 0.154168 -0.741094 2.331043 -0.908237 2.347952 -0.692261 -0.920047 -0.668465 2.333858 -0.735786 2.328778 -0.670438 2.309414 -0.936962 -0.717902 1.569497 -0.955879 -0.966473 -0.920430 -0.696500 -0.722871 -0.922360 -0.725709 -0.612503 -0.749585 -0.838799 0.437228 0.444529 -0.757885 2.477131 -1.082441 2.421776 -0.725646 -0.933876 -0.631979 2.489198 -0.723563 2.402734 -0.782516 2.749723 -1.084681 -0.719170 1.704492 -1.057182 -1.034158 -0.957487 -0.721021 -0.732347 -1.074662 -0.769515 -0.629683 -0.778930 -0.903394 0.404955 0.450130 14.50055273 -0.36775214 5.54456219 15.52879393 15.93121869 2.10814379 6.32102781 -33.56986021 -5.86917444 17.63864151 -162.4691 193.9116 -78.4732 -161.3748 -2.5085 -210.9141 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 Feb21-2023 22:11:39 Nodes: 1 Procs: 1 0 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Feb21-2023 22:11:40 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb21-2023 22:11:41 Nodes: 1 Procs: 1 Feb21-2023 22:11:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb21-2023 22:11:42 Nodes: 1 Procs: 1 Feb21-2023 22:11:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb21-2023 22:11:44 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -6.81850146 -7.19428067 -7.52881036 -7.63282421 -7.68643051 -7.70664421 -7.72708723 -7.73330306 -7.73610174 -7.74042832 -7.74196225 -7.74364994 -7.74507737 -7.74604476 -7.74646950 -7.74678959 -7.74731837 -7.74755153 -7.74788644 -7.74816704 -7.74831236 -7.74842326 -7.74868724 -7.74882312 -7.74896611 -7.74906510 -7.74908251 -7.74905694 -7.74907671 -7.74892272 -7.74887866 -7.74882933 -7.74882489 -7.74895538 -7.74909886 -7.74919399 -7.74920603 -7.74929905 -7.74856665 -7.74680632 -7.74777223 -7.74912101 -7.74931179 -7.74953851 -7.74955896 -7.74967708 -7.74974519 -7.74982780 -7.74987887 -7.74994100 -7.74997345 -7.74998748 -7.74999277 -7.74999680 -7.74999377 -7.74995805 -7.74986208 -7.74976160 -7.74979405 -7.75003963 -7.75005493 -7.75012170 -7.75023073 -7.75031081 -7.75039403 -7.75070506 -7.75104159 -7.75129798 -7.75160443 -7.75216761 -7.75304132 -7.75284581 -7.75303770 -7.75326837 -7.75341370 -7.75360080 -7.75372041 -7.75383041 -7.75396207 -7.75404174 -7.75421404 -7.75427687 -7.75424544 -7.75429526 -7.75440245 -7.75445274 -7.75453604 -7.75445272 -7.75424119 -7.75416956 -7.75407255 -7.75413208 -7.75411293 -7.75406342 -7.75399879 -7.75395711 -7.75388596 -7.75393448 -7.75410338 -7.75415175 -7.75421636 -7.75418757 -7.75416290 -7.75395728 -7.75380210 -7.75393399 -7.75392407 -7.75381176 -7.75352036 -7.75329870 -7.75299119 -7.75276624 -7.75276729 -7.75254323 -7.75248643 -7.75245323 -7.75223193 -7.75210873 -7.75195168 -7.75165438 -7.75165049 -7.75133928 -7.75104090 -7.75111168 -7.75111369 -7.75113761 -7.75110972 -7.75102447 -7.75093931 -7.75073148 -7.75091906 -7.75093830 -7.75101914 -7.75100490 -7.75096981 -7.75096665 -7.75095020 -7.75094381 -7.75095078 GEOMETRY CONVERGED