ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 15:09:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 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 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 15:09:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 0 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 15:09:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 0 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Mar10-2024 15:09:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 15:09:43 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) 1.33 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 0 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Mar10-2024 15:09:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 15:09:43 Nodes: 1 Procs: 1 Mar10-2024 15:09:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 15:09:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1486.0005609999987 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27.972459 10.985460 10.180397 31.526731 8.568640 36.985292 26.653862 36.023766 16.284519 32.819814 86.124457 74.483416 39.091279 76.966870 196.260675 118.945341 105.325351 2954.682024 3579.891789 213.086020 1091.788658 609.199246 272.234045 1261.752814 686.567745 154.431277 293.381358 511.755932 78.841751 739.492792 202.323540 564.191069 70.902353 95.261289 77.477861 59.819605 41.517678 501.933175 906.861551 224.492032 -33.581 -32.385 -17.308 -5.536 17.299 21.308 -3.279 20.022 0.006 -0.012 0.043 0.023 0.017 -0.013 0.015 -0.022 0.021 -0.024 -0.020 0.006 0.754 0.849 2.436 1.041 0.00073191 0.00080039 -0.00003644 0.00139041 64.631234 46.583551 89.568959 91.653525 1.000000 298.150000 31395.2862 37551.2195 60296.2444 1 NOSYM 298.15 47.765 39.494 138.791 226.050 0.889 0.889 73.866 75.644 2.981 2.981 110.934 116.895 1486.0005609999987 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.570 -7.511 -7.453 -7.380 -7.284 -7.250 -7.221 -7.207 -7.184 -7.138 -2.990 -2.943 -2.853 -2.816 -2.687 -2.642 -2.535 -2.450 -2.233 -2.179 A A A A A A A A A A A A A A A A A A A A 0.00000000035407 0.00030156384361 0.00025677737533 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 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 1 -0.166593 -2.425350 2.600823 0.049193 2.284742 -2.549592 2.766564 1.889759 -0.514348 -1.377476 -2.443351 -0.960443 -2.948004 0.468358 -1.874724 2.315273 -0.027096 2.667162 1.586778 -1.808467 3.027748 0.309158 0.989247 -3.669600 -3.600530 0.688649 -3.470971 3.561057 0.578459 -1.320565 -2.714779 -1.443461 -1.938323 0.118210 -2.215492 -1.801358 0.380542 -0.271591 1.537052 -1.497959 -0.226674 -0.164706 0.570934 1.228367 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Rho 0.3193683E+03 3,-3 11 3 -3 -2.714779 -1.443461 -1.938323 Rho 0.3189030E+03 3,-3 12 3 -3 0.118210 -2.215492 -1.801358 Rho 0.3193852E+03 3,-3 13 3 -3 0.380542 -0.271591 1.537052 Rho 0.3187283E+03 3,-3 14 3 -3 -1.497959 -0.226674 -0.164706 Rho 0.3187824E+03 3,-3 15 3 -3 0.570934 1.228367 -0.546137 Rho 0.3187470E+03 3,-3 16 3 -3 -1.047522 1.777855 1.397475 Rho 0.3186771E+03 3,-3 17 3 -3 -1.896788 -4.044642 -1.392535 Rho 0.3193419E+03 3,-3 18 3 -3 -4.250817 0.847536 -0.794523 Rho 0.3193641E+03 3,-3 19 3 -3 2.544905 1.297452 1.296583 Rho 0.3187557E+03 3,-3 20 3 -3 1.795645 2.806304 -1.932014 Rho 0.3189193E+03 3,-3 21 3 -3 -0.320690 3.672743 -3.526425 Rho 0.3193437E+03 3,-3 22 3 -3 -1.704887 1.932635 -1.795382 Rho 0.3188182E+03 3,-3 23 3 -3 -1.329379 -1.596800 3.587728 Rho 0.3193526E+03 3,-3 24 3 -3 1.876305 0.901375 4.062380 Rho 0.3193691E+03 3,-3 25 3 -3 -0.923397 -2.715978 0.878941 Rho 0.3187388E+03 3,-3 26 3 -3 3.995877 3.094333 -0.268329 Rho 0.3193368E+03 3,-3 27 3 -3 -0.102918 -4.037254 3.246957 Rho 0.3193350E+03 3,-3 28 3 -3 3.981073 -0.467674 2.902741 Rho 0.3193382E+03 3,-3 29 3 -3 -0.387391 0.610811 0.526827 Rho 0.2439560E+04 3,-3 30 3 -3 -1.473584 2.467903 0.843657 Rho 0.4510127E+00 3,-3 31 3 +1 -2.000783 -0.907653 -1.025529 Rho 0.3223129E-01 |GRAD(Rho)| 0.1039391E-15 GRAD(Rho)x -0.1971709E-16 GRAD(Rho)y -0.9656357E-16 GRAD(Rho)z -0.3301582E-16 Laplacian 0.1405828E+00 (-1/4)Del**2(Rho)) -0.3514569E-01 Diamond 0.2847765E-01 Metallicity 0.1600088E+01 Ellipticity -0.9844822E+01 Gb(Abramov) 0.3280316E-01 Vb(Abramov) -0.3046063E-01 Hb(Abramov) 0.2342531E-02 Ex_ueg -0.7575685E-02 Ec_ueg -0.1459264E-02 Delta_ex -0.9546973E-02 Delta_ec 0.2714990E-02 Delta_et -0.2545842E-01 Pxc 0.5191444E+01 Qxc -0.3516393E+01 3,+1 32 3 -1 -2.805715 -0.545965 -1.895335 Rho 0.1481046E+00 |GRAD(Rho)| 0.7898562E-16 GRAD(Rho)x 0.7349874E-16 GRAD(Rho)y 0.1355253E-16 GRAD(Rho)z -0.2555371E-16 Laplacian 0.5712828E+00 (-1/4)Del**2(Rho)) -0.1428207E+00 Diamond 0.1154027E+01 Metallicity 0.5000838E+01 Ellipticity 0.4720368E-01 Gb(Abramov) 0.2142510E+00 Vb(Abramov) -0.2856813E+00 Hb(Abramov) -0.7143031E-01 Ex_ueg -0.5787305E-01 Ec_ueg -0.8322290E-02 Delta_ex -0.6129960E-01 Delta_ec 0.1479144E-01 Delta_et -0.1971206E+00 Pxc 0.6953981E+01 Qxc -0.4144262E+01 3,-1 33 3 -1 -3.301373 0.587228 -2.738681 Rho 0.2430959E+00 |GRAD(Rho)| 0.1574993E-13 GRAD(Rho)x 0.1144164E-13 GRAD(Rho)y 0.9740540E-14 GRAD(Rho)z 0.4719207E-14 Laplacian 0.9021346E+00 (-1/4)Del**2(Rho)) -0.2255336E+00 Diamond 0.3218016E+01 Metallicity 0.7232767E+01 Ellipticity 0.2162820E-01 Gb(Abramov) 0.4222278E+00 Vb(Abramov) -0.6189220E+00 Hb(Abramov) -0.1966942E+00 Ex_ueg -0.1120526E+00 Ec_ueg -0.1465339E-01 Delta_ex -0.1092459E+00 Delta_ec 0.1964585E-01 Delta_et -0.2713117E+00 Pxc 0.7646873E+01 Qxc -0.5560761E+01 3,-1 34 3 -1 -2.273214 1.236136 -1.837488 Rho 0.1467255E+00 |GRAD(Rho)| 0.1084934E-15 GRAD(Rho)x -0.4542807E-16 GRAD(Rho)y 0.8741380E-16 GRAD(Rho)z -0.4545263E-16 Laplacian 0.5946835E+00 (-1/4)Del**2(Rho)) -0.1486709E+00 Diamond 0.1176895E+01 Metallicity 0.4729731E+01 Ellipticity 0.9363429E-02 Gb(Abramov) 0.2163095E+00 Vb(Abramov) -0.2839481E+00 Hb(Abramov) -0.6763859E-01 Ex_ueg -0.5715564E-01 Ec_ueg -0.8234228E-02 Delta_ex -0.6355218E-01 Delta_ec 0.1523159E-01 Delta_et -0.2022674E+00 Pxc 0.6941226E+01 Qxc -0.4172393E+01 3,-1 35 3 +1 -0.990776 1.152545 -0.821875 Rho 0.1481724E-01 |GRAD(Rho)| 0.1720572E-16 GRAD(Rho)x 0.1286643E-16 GRAD(Rho)y 0.9452888E-18 GRAD(Rho)z 0.1138412E-16 Laplacian 0.6383113E-01 (-1/4)Del**2(Rho)) -0.1595778E-01 Diamond 0.3702057E-02 Metallicity 0.9649975E+00 Ellipticity -0.1624696E+01 Gb(Abramov) 0.1320506E-01 Vb(Abramov) -0.1045233E-01 Hb(Abramov) 0.2752724E-02 Ex_ueg -0.2687869E-02 Ec_ueg -0.5911360E-03 Delta_ex -0.3380716E-02 Delta_ec 0.9395187E-03 Delta_et -0.7339117E-02 Pxc 0.4546956E+01 Qxc -0.3598349E+01 3,+1 36 3 -1 -0.880715 2.084442 -2.150661 Rho 0.1395774E+00 |GRAD(Rho)| 0.5504662E-12 GRAD(Rho)x 0.5124321E-12 GRAD(Rho)y 0.6759863E-13 GRAD(Rho)z -0.1893591E-12 Laplacian 0.5711648E+00 (-1/4)Del**2(Rho)) -0.1427912E+00 Diamond 0.1067049E+01 Metallicity 0.4531168E+01 Ellipticity 0.1010365E-01 Gb(Abramov) 0.2030293E+00 Vb(Abramov) -0.2632674E+00 Hb(Abramov) -0.6023809E-01 Ex_ueg -0.5347348E-01 Ec_ueg -0.7779692E-02 Delta_ex -0.6032687E-01 Delta_ec 0.1485835E-01 Delta_et -0.1959601E+00 Pxc 0.6873470E+01 Qxc -0.4060133E+01 3,-1 37 3 -1 -1.377799 2.312122 0.961142 Rho 0.3301971E+00 |GRAD(Rho)| 0.4814466E-15 GRAD(Rho)x 0.3881228E-15 GRAD(Rho)y 0.2584043E-16 GRAD(Rho)z 0.2836967E-15 Laplacian -0.1784516E+01 (-1/4)Del**2(Rho)) 0.4461291E+00 Diamond 0.6372536E+01 Metallicity -0.6091365E+01 Ellipticity 0.9846361E-02 Gb(Abramov) 0.1555031E+00 Vb(Abramov) -0.7571354E+00 Hb(Abramov) -0.6016322E+00 Ex_ueg -0.1685580E+00 Ec_ueg -0.2089779E-01 Delta_ex 0.1802667E+00 Delta_ec 0.6162057E-01 Delta_et -0.1484070E+01 Pxc 0.8065828E+01 Qxc 0.2925430E+01 3,-1 38 3 -1 0.190574 1.583267 -3.159312 Rho 0.2476100E+00 |GRAD(Rho)| 0.2844773E-13 GRAD(Rho)x 0.1738610E-13 GRAD(Rho)y 0.2195412E-13 GRAD(Rho)z 0.5001316E-14 Laplacian 0.8792940E+00 (-1/4)Del**2(Rho)) -0.2198235E+00 Diamond 0.3254399E+01 Metallicity 0.7651726E+01 Ellipticity 0.7347439E-02 Gb(Abramov) 0.4268872E+00 Vb(Abramov) -0.6339509E+00 Hb(Abramov) -0.2070637E+00 Ex_ueg -0.1148355E+00 Ec_ueg -0.1496676E-01 Delta_ex -0.1072381E+00 Delta_ec 0.1947654E-01 Delta_et -0.2711031E+00 Pxc 0.7672701E+01 Qxc -0.5506011E+01 3,-1 39 3 -1 0.293483 1.732379 -1.501093 Rho 0.5462401E-01 |GRAD(Rho)| 0.8240824E-13 GRAD(Rho)x -0.1244313E-13 GRAD(Rho)y 0.3267483E-13 GRAD(Rho)z -0.7462333E-13 Laplacian 0.2231808E+00 (-1/4)Del**2(Rho)) -0.5579520E-01 Diamond 0.1273059E+00 Metallicity 0.2428076E+01 Ellipticity 0.1988401E-01 Gb(Abramov) 0.5977597E-01 Vb(Abramov) -0.6375673E-01 Hb(Abramov) -0.3980768E-02 Ex_ueg -0.1530723E-01 Ec_ueg -0.2672022E-02 Delta_ex -0.1877466E-01 Delta_ec 0.6625862E-02 Delta_et -0.7148181E-01 Pxc 0.5728705E+01 Qxc -0.2833542E+01 3,-1 40 3 +1 0.668803 -1.224549 2.255726 Rho 0.3061770E-01 |GRAD(Rho)| 0.6385980E-16 GRAD(Rho)x -0.1564746E-16 GRAD(Rho)y -0.5943440E-16 GRAD(Rho)z 0.1734308E-16 Laplacian 0.1264238E+00 (-1/4)Del**2(Rho)) -0.3160596E-01 Diamond 0.1986297E-01 Metallicity 0.1633322E+01 Ellipticity -0.2701262E+01 Gb(Abramov) 0.2967442E-01 Vb(Abramov) -0.2774289E-01 Hb(Abramov) 0.1931533E-02 Ex_ueg -0.7074274E-02 Ec_ueg -0.1375513E-02 Delta_ex -0.8137547E-02 Delta_ec 0.1849559E-02 Delta_et -0.1716256E-01 Pxc 0.5143008E+01 Qxc -0.4399724E+01 3,+1 41 3 -1 3.217073 -0.267004 2.793993 Rho 0.2428573E+00 |GRAD(Rho)| 0.1350351E-15 GRAD(Rho)x 0.7014788E-16 GRAD(Rho)y 0.1507041E-16 GRAD(Rho)z -0.1143969E-15 Laplacian 0.8983907E+00 (-1/4)Del**2(Rho)) -0.2245977E+00 Diamond 0.3209237E+01 Metallicity 0.7251032E+01 Ellipticity 0.2608819E-01 Gb(Abramov) 0.4211593E+00 Vb(Abramov) -0.6177209E+00 Hb(Abramov) -0.1965616E+00 Ex_ueg -0.1119060E+00 Ec_ueg -0.1463685E-01 Delta_ex -0.1088083E+00 Delta_ec 0.1964831E-01 Delta_et -0.2716933E+00 Pxc 0.7645494E+01 Qxc -0.5537795E+01 3,-1 42 3 -1 2.232200 2.363626 -1.262050 Rho 0.1411646E+00 |GRAD(Rho)| 0.2599411E-15 GRAD(Rho)x -0.1640262E-15 GRAD(Rho)y 0.1788391E-15 GRAD(Rho)z -0.9317362E-16 Laplacian 0.5448679E+00 (-1/4)Del**2(Rho)) -0.1362170E+00 Diamond 0.1041597E+01 Metallicity 0.4840219E+01 Ellipticity 0.4635730E-01 Gb(Abramov) 0.2006980E+00 Vb(Abramov) -0.2651790E+00 Hb(Abramov) -0.6448100E-01 Ex_ueg -0.5428579E-01 Ec_ueg -0.7880343E-02 Delta_ex -0.5781325E-01 Delta_ec 0.1432349E-01 Delta_et -0.1896247E+00 Pxc 0.6888760E+01 Qxc -0.4036256E+01 3,-1 43 3 -1 -2.176395 0.132082 -0.989200 Rho 0.5190389E-01 |GRAD(Rho)| 0.1357217E-15 GRAD(Rho)x -0.7137269E-16 GRAD(Rho)y 0.4555978E-17 GRAD(Rho)z -0.1153498E-15 Laplacian 0.2111724E+00 (-1/4)Del**2(Rho)) -0.5279309E-01 Diamond 0.1125599E+00 Metallicity 0.2356727E+01 Ellipticity 0.1539872E-01 Gb(Abramov) 0.5593188E-01 Vb(Abramov) -0.5907067E-01 Hb(Abramov) -0.3138789E-02 Ex_ueg -0.1429942E-01 Ec_ueg -0.2520381E-02 Delta_ex -0.1754388E-01 Delta_ec 0.6285337E-02 Delta_et -0.6692397E-01 Pxc 0.5673513E+01 Qxc -0.2791239E+01 3,-1 44 3 -1 -1.135025 -2.576334 0.020887 Rho 0.1463527E+00 |GRAD(Rho)| 0.9098751E-16 GRAD(Rho)x 0.3855694E-17 GRAD(Rho)y 0.5396278E-16 GRAD(Rho)z -0.7315654E-16 Laplacian 0.6272343E+00 (-1/4)Del**2(Rho)) -0.1568086E+00 Diamond 0.1247601E+01 Metallicity 0.4465305E+01 Ellipticity 0.3867372E-02 Gb(Abramov) 0.2212388E+00 Vb(Abramov) -0.2856689E+00 Hb(Abramov) -0.6443017E-01 Ex_ueg -0.5696210E-01 Ec_ueg -0.8210443E-02 Delta_ex -0.6709276E-01 Delta_ec 0.1626053E-01 Delta_et -0.2162624E+00 Pxc 0.6937761E+01 Qxc -0.4126112E+01 3,-1 45 3 -1 -1.412833 -1.290748 -0.539539 Rho 0.5033239E-01 |GRAD(Rho)| 0.3565609E-13 GRAD(Rho)x 0.2824117E-14 GRAD(Rho)y -0.3185757E-13 GRAD(Rho)z -0.1576312E-13 Laplacian 0.2045122E+00 (-1/4)Del**2(Rho)) -0.5112804E-01 Diamond 0.1053203E+00 Metallicity 0.2311923E+01 Ellipticity 0.2933298E-01 Gb(Abramov) 0.5378604E-01 Vb(Abramov) -0.5644404E-01 Hb(Abramov) -0.2658000E-02 Ex_ueg -0.1372509E-01 Ec_ueg -0.2433256E-02 Delta_ex -0.1689232E-01 Delta_ec 0.6147458E-02 Delta_et -0.6495161E-01 Pxc 0.5640628E+01 Qxc -0.2747855E+01 3,-1 46 3 -1 -0.565897 -2.321841 -1.417966 Rho 0.2485544E+00 |GRAD(Rho)| 0.1098154E-14 GRAD(Rho)x -0.9741557E-15 GRAD(Rho)y 0.9421717E-16 GRAD(Rho)z 0.4980825E-15 Laplacian 0.8787356E+00 (-1/4)Del**2(Rho)) -0.2196839E+00 Diamond 0.3266654E+01 Metallicity 0.7705322E+01 Ellipticity 0.6729740E-02 Gb(Abramov) 0.4285784E+00 Vb(Abramov) -0.6374730E+00 Hb(Abramov) -0.2088945E+00 Ex_ueg -0.1154198E+00 Ec_ueg -0.1503246E-01 Delta_ex -0.1072736E+00 Delta_ec 0.1943640E-01 Delta_et -0.2705501E+00 Pxc 0.7678040E+01 Qxc -0.5519214E+01 3,-1 47 3 +1 -0.645693 -1.200738 0.774582 Rho 0.1032683E-01 |GRAD(Rho)| 0.7139700E-17 GRAD(Rho)x -0.5533221E-17 GRAD(Rho)y 0.9487199E-18 GRAD(Rho)z -0.4411202E-17 Laplacian 0.4733983E-01 (-1/4)Del**2(Rho)) -0.1183496E-01 Diamond 0.1648773E-02 Metallicity 0.7128500E+00 Ellipticity -0.1359797E+01 Gb(Abramov) 0.9296062E-02 Vb(Abramov) -0.6757168E-02 Hb(Abramov) 0.2538894E-02 Ex_ueg -0.1660891E-02 Ec_ueg -0.3828912E-03 Delta_ex -0.2274024E-02 Delta_ec 0.6803573E-03 Delta_et -0.4861982E-02 Pxc 0.4337762E+01 Qxc -0.3342397E+01 3,+1 48 3 -1 -0.797357 -1.977169 3.137311 Rho 0.2454870E+00 |GRAD(Rho)| 0.1068319E-11 GRAD(Rho)x 0.7182705E-12 GRAD(Rho)y -0.4935411E-12 GRAD(Rho)z -0.6179074E-12 Laplacian 0.8721821E+00 (-1/4)Del**2(Rho)) -0.2180455E+00 Diamond 0.3191630E+01 Metallicity 0.7604199E+01 Ellipticity 0.5429902E-02 Gb(Abramov) 0.4217073E+00 Vb(Abramov) -0.6253690E+00 Hb(Abramov) -0.2036617E+00 Ex_ueg -0.1135245E+00 Ec_ueg -0.1481924E-01 Delta_ex -0.1061151E+00 Delta_ec 0.1933962E-01 Delta_et -0.2689920E+00 Pxc 0.7660619E+01 Qxc -0.5486929E+01 3,-1 49 3 -1 -0.150836 3.036758 -3.078224 Rho 0.2440715E+00 |GRAD(Rho)| 0.2256303E-13 GRAD(Rho)x -0.4749646E-14 GRAD(Rho)y 0.1978083E-13 GRAD(Rho)z 0.9759608E-14 Laplacian 0.8990408E+00 (-1/4)Del**2(Rho)) -0.2247602E+00 Diamond 0.3229152E+01 Metallicity 0.7306267E+01 Ellipticity 0.2307159E-01 Gb(Abramov) 0.4235331E+00 Vb(Abramov) -0.6223060E+00 Hb(Abramov) -0.1987729E+00 Ex_ueg -0.1126526E+00 Ec_ueg -0.1472102E-01 Delta_ex -0.1090203E+00 Delta_ec 0.1961694E-01 Delta_et -0.2712225E+00 Pxc 0.7652499E+01 Qxc -0.5557455E+01 3,-1 50 3 -1 0.762674 -2.078816 2.819398 Rho 0.1555429E+00 |GRAD(Rho)| 0.1529362E-15 GRAD(Rho)x 0.5602615E-16 GRAD(Rho)y -0.9771372E-16 GRAD(Rho)z 0.1034532E-15 Laplacian 0.6025868E+00 (-1/4)Del**2(Rho)) -0.1506467E+00 Diamond 0.1289508E+01 Metallicity 0.5144509E+01 Ellipticity 0.4104371E-01 Gb(Abramov) 0.2295983E+00 Vb(Abramov) -0.3085500E+00 Hb(Abramov) -0.7895165E-01 Ex_ueg -0.6178058E-01 Ec_ueg -0.8799279E-02 Delta_ex -0.6542592E-01 Delta_ec 0.1538780E-01 Delta_et -0.2064305E+00 Pxc 0.7021096E+01 Qxc -0.4251805E+01 3,-1 51 3 -1 2.079150 0.476511 3.425329 Rho 0.2475330E+00 |GRAD(Rho)| 0.2186549E-13 GRAD(Rho)x -0.1997659E-13 GRAD(Rho)y 0.8552837E-14 GRAD(Rho)z 0.2425794E-14 Laplacian 0.8724193E+00 (-1/4)Del**2(Rho)) -0.2181048E+00 Diamond 0.3225298E+01 Metallicity 0.7708024E+01 Ellipticity 0.1106372E-01 Gb(Abramov) 0.4255961E+00 Vb(Abramov) -0.6330874E+00 Hb(Abramov) -0.2074913E+00 Ex_ueg -0.1147878E+00 Ec_ueg -0.1496140E-01 Delta_ex -0.1063785E+00 Delta_ec 0.1930374E-01 Delta_et -0.2685939E+00 Pxc 0.7672265E+01 Qxc -0.5510769E+01 3,-1 52 3 +1 1.231271 0.854314 0.822604 Rho 0.1312951E-01 |GRAD(Rho)| 0.1935094E-13 GRAD(Rho)x -0.1336210E-13 GRAD(Rho)y -0.1433371E-14 GRAD(Rho)z -0.1392331E-13 Laplacian 0.6033641E-01 (-1/4)Del**2(Rho)) -0.1508410E-01 Diamond 0.2971871E-02 Metallicity 0.8345420E+00 Ellipticity -0.1472168E+01 Gb(Abramov) 0.1215412E-01 Vb(Abramov) -0.9224139E-02 Hb(Abramov) 0.2929981E-02 Ex_ueg -0.2287617E-02 Ec_ueg -0.5119592E-03 Delta_ex -0.3097888E-02 Delta_ec 0.8913993E-03 Delta_et -0.6753056E-02 Pxc 0.4468358E+01 Qxc -0.3475309E+01 3,+1 53 3 -1 1.623117 1.539346 -0.503419 Rho 0.5809690E-01 |GRAD(Rho)| 0.1633844E-14 GRAD(Rho)x 0.1568451E-14 GRAD(Rho)y 0.4574046E-15 GRAD(Rho)z -0.1369429E-16 Laplacian 0.2413388E+00 (-1/4)Del**2(Rho)) -0.6033469E-01 Diamond 0.1506873E+00 Metallicity 0.2488328E+01 Ellipticity 0.6317005E-02 Gb(Abramov) 0.6524521E-01 Vb(Abramov) -0.7015574E-01 Hb(Abramov) -0.4910524E-02 Ex_ueg -0.1661839E-01 Ec_ueg -0.2867099E-02 Delta_ex -0.2065762E-01 Delta_ec 0.7223927E-02 Delta_et -0.7919858E-01 Pxc 0.5796239E+01 Qxc -0.2859610E+01 3,-1 54 3 -1 3.431599 2.542725 -0.381312 Rho 0.2431376E+00 |GRAD(Rho)| 0.1557427E-11 GRAD(Rho)x -0.1104218E-11 GRAD(Rho)y -0.1075412E-11 GRAD(Rho)z -0.2230965E-12 Laplacian 0.8953537E+00 (-1/4)Del**2(Rho)) -0.2238384E+00 Diamond 0.3203654E+01 Metallicity 0.7289629E+01 Ellipticity 0.2448791E-01 Gb(Abramov) 0.4211755E+00 Vb(Abramov) -0.6185125E+00 Hb(Abramov) -0.1973370E+00 Ex_ueg -0.1120782E+00 Ec_ueg -0.1465628E-01 Delta_ex -0.1084776E+00 Delta_ec 0.1958280E-01 Delta_et -0.2708307E+00 Pxc 0.7647114E+01 Qxc -0.5539430E+01 3,-1 55 3 -1 -0.564268 -2.569639 1.678749 Rho 0.1504965E+00 |GRAD(Rho)| 0.3396582E-12 GRAD(Rho)x 0.1235112E-12 GRAD(Rho)y 0.3526698E-13 GRAD(Rho)z 0.3144343E-12 Laplacian 0.6446909E+00 (-1/4)Del**2(Rho)) -0.1611727E+00 Diamond 0.1319356E+01 Metallicity 0.4551338E+01 Ellipticity 0.3307111E-02 Gb(Abramov) 0.2297071E+00 Vb(Abramov) -0.2982414E+00 Hb(Abramov) -0.6853434E-01 Ex_ueg -0.5912262E-01 Ec_ueg -0.8475306E-02 Delta_ex -0.6936630E-01 Delta_ec 0.1648010E-01 Delta_et -0.2197990E+00 Pxc 0.6975868E+01 Qxc -0.4209096E+01 3,-1 56 3 -1 0.101954 -1.307861 2.036769 Rho 0.3871116E-01 |GRAD(Rho)| 0.9270537E-13 GRAD(Rho)x -0.3163115E-13 GRAD(Rho)y -0.7106339E-13 GRAD(Rho)z 0.5043559E-13 Laplacian 0.1574152E+00 (-1/4)Del**2(Rho)) -0.3935379E-01 Diamond 0.5636818E-01 Metallicity 0.1939219E+01 Ellipticity 0.1020031E+00 Gb(Abramov) 0.3895513E-01 Vb(Abramov) -0.3855648E-01 Hb(Abramov) 0.3986597E-03 Ex_ueg -0.9671637E-02 Ec_ueg -0.1801099E-02 Delta_ex -0.1215709E-01 Delta_ec 0.4700611E-02 Delta_et -0.4630462E-01 Pxc 0.5369853E+01 Qxc -0.2586278E+01 3,-1 57 3 +1 1.114007 1.990859 -1.272420 Rho 0.3464809E-01 |GRAD(Rho)| 0.1764960E-15 GRAD(Rho)x 0.3600212E-16 GRAD(Rho)y 0.1235648E-15 GRAD(Rho)z -0.1207742E-15 Laplacian 0.1556408E+00 (-1/4)Del**2(Rho)) -0.3891020E-01 Diamond 0.3565501E-01 Metallicity 0.1630379E+01 Ellipticity -0.2197741E+02 Gb(Abramov) 0.3651319E-01 Vb(Abramov) -0.3411619E-01 Hb(Abramov) 0.2397003E-02 Ex_ueg -0.8342396E-02 Ec_ueg -0.1585760E-02 Delta_ex -0.1083368E-01 Delta_ec 0.3110001E-02 Delta_et -0.2968459E-01 Pxc 0.5260819E+01 Qxc -0.3483497E+01 3,+1 58 3 -1 -0.836085 0.272957 0.242301 Rho 0.2042169E+00 |GRAD(Rho)| 0.3504108E-15 GRAD(Rho)x 0.1523275E-15 GRAD(Rho)y 0.2627360E-15 GRAD(Rho)z 0.1747966E-15 Laplacian 0.7287597E+00 (-1/4)Del**2(Rho)) -0.1821899E+00 Diamond 0.2349303E+01 Metallicity 0.6696505E+01 Ellipticity 0.2681752E-01 Gb(Abramov) 0.3247992E+00 Vb(Abramov) -0.4674085E+00 Hb(Abramov) -0.1426093E+00 Ex_ueg -0.8881927E-01 Ec_ueg -0.1200071E-01 Delta_ex -0.8594398E-01 Delta_ec 0.1953353E-01 Delta_et -0.2777685E+00 Pxc 0.7401171E+01 Qxc -0.4399818E+01 3,-1 59 3 -1 -0.071558 0.257436 0.937973 Rho 0.2069111E+00 |GRAD(Rho)| 0.6098034E-15 GRAD(Rho)x -0.3539092E-15 GRAD(Rho)y 0.3237163E-15 GRAD(Rho)z -0.3765849E-15 Laplacian 0.7588779E+00 (-1/4)Del**2(Rho)) -0.1897195E+00 Diamond 0.2514558E+01 Metallicity 0.6572758E+01 Ellipticity 0.3097722E-01 Gb(Abramov) 0.3343097E+00 Vb(Abramov) -0.4788999E+00 Hb(Abramov) -0.1445902E+00 Ex_ueg -0.9038510E-01 Ec_ueg -0.1218184E-01 Delta_ex -0.8997943E-01 Delta_ec 0.2061181E-01 Delta_et -0.2946327E+00 Pxc 0.7419658E+01 Qxc -0.4365430E+01 3,-1 60 3 -1 0.976789 2.547316 -2.204697 Rho 0.1499489E+00 |GRAD(Rho)| 0.4729457E-09 GRAD(Rho)x 0.4284746E-09 GRAD(Rho)y 0.1213514E-09 GRAD(Rho)z 0.1592513E-09 Laplacian 0.5730992E+00 (-1/4)Del**2(Rho)) -0.1432748E+00 Diamond 0.1176467E+01 Metallicity 0.5088882E+01 Ellipticity 0.4747628E-01 Gb(Abramov) 0.2170346E+00 Vb(Abramov) -0.2907945E+00 Hb(Abramov) -0.7375983E-01 Ex_ueg -0.5883598E-01 Ec_ueg -0.8440246E-02 Delta_ex -0.6169533E-01 Delta_ec 0.1481887E-01 Delta_et -0.1978972E+00 Pxc 0.6970884E+01 Qxc -0.4163296E+01 3,-1 61 3 -1 1.308352 -0.128762 2.065261 Rho 0.6371738E-01 |GRAD(Rho)| 0.1525706E-15 GRAD(Rho)x -0.1392319E-15 GRAD(Rho)y -0.1636086E-16 GRAD(Rho)z -0.6020456E-16 Laplacian 0.2673664E+00 (-1/4)Del**2(Rho)) -0.6684160E-01 Diamond 0.1890158E+00 Metallicity 0.2619808E+01 Ellipticity 0.2242164E-01 Gb(Abramov) 0.7374643E-01 Vb(Abramov) -0.8065126E-01 Hb(Abramov) -0.6904829E-02 Ex_ueg -0.1879586E-01 Ec_ueg -0.3186085E-02 Delta_ex -0.2342311E-01 Delta_ec 0.7983301E-02 Delta_et -0.8958474E-01 Pxc 0.5899360E+01 Qxc -0.2934013E+01 3,-1 62 3 -1 2.430999 0.666763 1.925260 Rho 0.1453346E+00 |GRAD(Rho)| 0.2509890E-12 GRAD(Rho)x 0.2100483E-12 GRAD(Rho)y -0.1305452E-12 GRAD(Rho)z 0.4281517E-13 Laplacian 0.6138534E+00 (-1/4)Del**2(Rho)) -0.1534633E+00 Diamond 0.1206466E+01 Metallicity 0.4509864E+01 Ellipticity 0.3807227E-02 Gb(Abramov) 0.2176587E+00 Vb(Abramov) -0.2818540E+00 Hb(Abramov) -0.6419535E-01 Ex_ueg -0.5643437E-01 Ec_ueg -0.8145532E-02 Delta_ex -0.6550472E-01 Delta_ec 0.1586062E-01 Delta_et -0.2105525E+00 Pxc 0.6928261E+01 Qxc -0.4130023E+01 3,-1 63 3 -1 2.641456 1.564669 0.445749 Rho 0.1458686E+00 |GRAD(Rho)| 0.6607031E-15 GRAD(Rho)x -0.2660022E-16 GRAD(Rho)y 0.1081221E-15 GRAD(Rho)z -0.6512531E-15 Laplacian 0.6182393E+00 (-1/4)Del**2(Rho)) -0.1545598E+00 Diamond 0.1220749E+01 Metallicity 0.4505325E+01 Ellipticity 0.6094970E-02 Gb(Abramov) 0.2190969E+00 Vb(Abramov) -0.2836340E+00 Hb(Abramov) -0.6453710E-01 Ex_ueg -0.5671101E-01 Ec_ueg -0.8179570E-02 Delta_ex -0.6603497E-01 Delta_ec 0.1596509E-01 Delta_et -0.2120655E+00 Pxc 0.6933251E+01 Qxc -0.4136210E+01 3,-1 64 3 -1 -2.085190 -1.894267 -1.465667 Rho 0.1445507E+00 |GRAD(Rho)| 0.5155103E-14 GRAD(Rho)x 0.2471303E-14 GRAD(Rho)y 0.2742503E-14 GRAD(Rho)z -0.3598115E-14 Laplacian 0.5648750E+00 (-1/4)Del**2(Rho)) -0.1412187E+00 Diamond 0.1107969E+01 Metallicity 0.4856925E+01 Ellipticity 0.4131543E-01 Gb(Abramov) 0.2084606E+00 Vb(Abramov) -0.2757025E+00 Hb(Abramov) -0.6724190E-01 Ex_ueg -0.5602891E-01 Ec_ueg -0.8095601E-02 Delta_ex -0.6025049E-01 Delta_ec 0.1470700E-01 Delta_et -0.1952826E+00 Pxc 0.6920908E+01 Qxc -0.4096721E+01 3,-1 65 3 -1 -3.656559 0.674067 -1.290152 Rho 0.2463902E+00 |GRAD(Rho)| 0.6072881E-15 GRAD(Rho)x 0.5883965E-15 GRAD(Rho)y -0.5610746E-16 GRAD(Rho)z -0.1394284E-15 Laplacian 0.8666754E+00 (-1/4)Del**2(Rho)) -0.2166688E+00 Diamond 0.3181896E+01 Metallicity 0.7699501E+01 Ellipticity 0.6625988E-02 Gb(Abramov) 0.4224862E+00 Vb(Abramov) -0.6283036E+00 Hb(Abramov) -0.2058174E+00 Ex_ueg -0.1140818E+00 Ec_ueg -0.1488197E-01 Delta_ex -0.1055278E+00 Delta_ec 0.1916311E-01 Delta_et -0.2664176E+00 Pxc 0.7665773E+01 Qxc -0.5506821E+01 3,-1 66 3 -1 -1.658746 -3.309946 -1.194862 Rho 0.2434445E+00 |GRAD(Rho)| 0.2405020E-14 GRAD(Rho)x -0.7166305E-15 GRAD(Rho)y -0.2270103E-14 GRAD(Rho)z -0.3423368E-15 Laplacian 0.9009483E+00 (-1/4)Del**2(Rho)) -0.2252371E+00 Diamond 0.3219134E+01 Metallicity 0.7259608E+01 Ellipticity 0.2228420E-01 Gb(Abramov) 0.4226802E+00 Vb(Abramov) -0.6201233E+00 Hb(Abramov) -0.1974431E+00 Ex_ueg -0.1122669E+00 Ec_ueg -0.1467754E-01 Delta_ex -0.1091421E+00 Delta_ec 0.1960973E-01 Delta_et -0.2708144E+00 Pxc 0.7648886E+01 Qxc -0.5565714E+01 3,-1 67 3 -1 -0.132822 -3.297617 2.951765 Rho 0.2436318E+00 |GRAD(Rho)| 0.8045754E-15 GRAD(Rho)x -0.1427149E-15 GRAD(Rho)y 0.7900581E-15 GRAD(Rho)z 0.5274644E-16 Laplacian 0.8895077E+00 (-1/4)Del**2(Rho)) -0.2223769E+00 Diamond 0.3190730E+01 Metallicity 0.7362409E+01 Ellipticity 0.1785217E-01 Gb(Abramov) 0.4211229E+00 Vb(Abramov) -0.6198689E+00 Hb(Abramov) -0.1987460E+00 Ex_ueg -0.1123820E+00 Ec_ueg -0.1469053E-01 Delta_ex -0.1078277E+00 Delta_ec 0.1944502E-01 Delta_et -0.2689487E+00 Pxc 0.7649966E+01 Qxc -0.5545259E+01 3,-1 68 3 -1 -0.660597 1.092094 0.855466 Rho 0.1876099E+00 |GRAD(Rho)| 0.1570992E-15 GRAD(Rho)x 0.1146367E-15 GRAD(Rho)y -0.9914460E-16 GRAD(Rho)z -0.4133906E-16 Laplacian 0.5311077E+00 (-1/4)Del**2(Rho)) -0.1327769E+00 Diamond 0.1625716E+01 Metallicity 0.7977318E+01 Ellipticity 0.8491591E-01 Gb(Abramov) 0.2650519E+00 Vb(Abramov) -0.3973269E+00 Hb(Abramov) -0.1322750E+00 Ex_ueg -0.7932184E-01 Ec_ueg -0.1089318E-01 Delta_ex -0.6191809E-01 Delta_ec 0.1559397E-01 Delta_et -0.2222383E+00 Pxc 0.7281791E+01 Qxc -0.3970643E+01 3,-1 69 3 -1 1.908163 -0.965705 2.845337 Rho 0.1364917E+00 |GRAD(Rho)| 0.1760154E-12 GRAD(Rho)x -0.1720145E-12 GRAD(Rho)y -0.3695807E-13 GRAD(Rho)z -0.5149005E-14 Laplacian 0.5332603E+00 (-1/4)Del**2(Rho)) -0.1333151E+00 Diamond 0.9793196E+00 Metallicity 0.4675745E+01 Ellipticity 0.4090371E-01 Gb(Abramov) 0.1927679E+00 Vb(Abramov) -0.2522208E+00 Hb(Abramov) -0.5945286E-01 Ex_ueg -0.5190309E-01 Ec_ueg -0.7584477E-02 Delta_ex -0.5612573E-01 Delta_ec 0.1413878E-01 Delta_et -0.1862077E+00 Pxc 0.6843332E+01 Qxc -0.3969631E+01 3,-1 70 3 -1 3.199639 1.179255 -0.952086 Rho 0.2475369E+00 |GRAD(Rho)| 0.7767332E-14 GRAD(Rho)x 0.1672057E-14 GRAD(Rho)y 0.4690259E-15 GRAD(Rho)z -0.7570713E-14 Laplacian 0.8775323E+00 (-1/4)Del**2(Rho)) -0.2193831E+00 Diamond 0.3247499E+01 Metallicity 0.7663317E+01 Ellipticity 0.8848468E-02 Gb(Abramov) 0.4264557E+00 Vb(Abramov) -0.6335283E+00 Hb(Abramov) -0.2070726E+00 Ex_ueg -0.1147903E+00 Ec_ueg -0.1496168E-01 Delta_ex -0.1070189E+00 Delta_ec 0.1944630E-01 Delta_et -0.2707117E+00 Pxc 0.7672287E+01 Qxc -0.5503304E+01 3,-1 71 3 -1 0.000631 0.863662 0.094253 Rho 0.1981195E+00 |GRAD(Rho)| 0.3669652E-15 GRAD(Rho)x 0.1903561E-15 GRAD(Rho)y 0.1470739E-15 GRAD(Rho)z -0.2771232E-15 Laplacian 0.6786104E+00 (-1/4)Del**2(Rho)) -0.1696526E+00 Diamond 0.2116354E+01 Metallicity 0.6837088E+01 Ellipticity 0.4369737E-01 Gb(Abramov) 0.3064234E+00 Vb(Abramov) -0.4431942E+00 Hb(Abramov) -0.1367708E+00 Ex_ueg -0.8530109E-01 Ec_ueg -0.1159227E-01 Delta_ex -0.7947608E-01 Delta_ec 0.1841649E-01 Delta_et -0.2611543E+00 Pxc 0.7358447E+01 Qxc -0.4315485E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 50 56 48 55 67 69 38 39 60 49 36 33 70 53 63 42 54 64 46 45 66 44 32 43 65 34 61 62 51 41 59 58 71 68 37 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.907124 2.463665 1.735669 1.903180 1.737750 1.958063 1.732139 2.324214 1.924454 1.737114 1.941548 1.738483 1.732257 2.293304 1.918185 1.947438 1.738601 1.935047 1.730935 2.358255 1.737965 1.914118 1.927042 2.347310 1.734339 1.922431 2.253909 1.919803 1.732451 1.739107 1.545610 1.553370 1.565571 1.598685 0.982043 1.907725 2.464557 1.735739 1.903415 1.737782 1.958927 1.732232 2.325541 1.925123 1.737126 1.941836 1.738493 1.732338 2.294660 1.918422 1.948204 1.738614 1.935785 1.731029 2.359543 1.737979 1.914334 1.927747 2.348776 1.734443 1.922875 2.255233 1.920261 1.732544 1.739114 1.545693 1.553429 1.565614 1.599811 0.982492 23 29 21 23 21 23 23 27 23 23 23 21 21 27 23 25 23 23 24 27 21 23 23 27 23 23 27 26 21 20 19 19 19 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 W O W O O W O W W O W O O O O O P O O O O O O O O O O O O H 2.4301 -1.0021 2.4186 -0.7530 -0.7642 2.4366 -0.7601 2.4263 2.3679 -1.0039 2.4085 -0.7479 -1.0190 -1.0051 -1.0247 -0.6816 2.1930 -0.7682 -0.7621 -1.0231 -1.0053 -0.7700 -1.0381 -0.7730 -0.7589 -1.0213 -0.7733 -0.7752 -0.7688 0.3178 2.0969 1.9401 2.1094 1.9730 1.9672 2.1034 1.9705 2.1061 2.1123 1.9411 2.1117 1.9741 1.8913 1.8931 1.8883 1.8654 2.5524 1.9682 1.9709 1.9260 1.9409 1.9691 1.9339 1.9708 1.9706 1.9262 1.9682 1.9681 1.9679 0.5862 6.0977 5.0277 6.1022 4.7418 4.7608 6.0912 4.7521 6.0968 6.1203 5.0280 6.0999 4.7356 5.0901 5.0732 5.0988 4.7735 7.4374 4.7638 4.7542 5.0666 5.0300 4.7644 5.0708 4.7654 4.7508 5.0660 4.7689 4.7707 4.7648 0.0959 3.3487 0.0343 3.3434 0.0382 0.0362 3.3422 0.0376 3.3440 3.3731 0.0348 3.3531 0.0382 0.0376 0.0387 0.0377 0.0427 0.8171 0.0363 0.0370 0.0305 0.0344 0.0364 0.0334 0.0368 0.0375 0.0291 0.0362 0.0363 0.0361 0.0000 14.0266 0.0000 14.0265 0.0000 0.0000 14.0267 0.0000 14.0268 14.0265 0.0000 14.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 W O W O O W O W W O W O O O O O P O O O O O O O O O O O O H 2.450938 -0.942463 2.440408 -0.794670 -0.811697 2.455729 -0.797374 2.457392 2.430374 -0.943342 2.457262 -0.790648 -0.988259 -0.994779 -0.998271 -0.513765 2.045120 -0.805196 -0.796649 -0.977588 -0.943359 -0.805990 -0.969030 -0.808338 -0.793103 -0.968180 -0.809705 -0.811492 -0.810025 0.136696 1.943623 -0.749544 1.932853 -0.678209 -0.700178 1.947563 -0.681207 1.948247 1.921479 -0.745104 1.948225 -0.678889 -0.759069 -0.782597 -0.776053 -0.638667 1.579816 -0.691485 -0.668747 -0.727314 -0.746066 -0.690252 -0.733086 -0.694509 -0.677069 -0.711331 -0.698054 -0.697586 -0.696372 0.399583 2.095409 -0.833654 2.064698 -0.696811 -0.703907 2.112898 -0.700683 2.095452 2.006047 -0.822244 2.102241 -0.697245 -0.827588 -0.840784 -0.872504 -0.637511 1.684490 -0.686631 -0.667960 -0.847292 -0.808457 -0.704730 -0.830579 -0.712349 -0.691882 -0.851939 -0.718986 -0.706834 -0.716396 0.415729 -4.20862795 3.63641429 2.41976102 6.06558336 -5.07920139 -24.86671384 -33.47053860 29.33210828 34.50144976 -24.25290689 -218.8588 223.4672 -34.9670 -217.2162 -6.2360 -253.8108 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 0 Mar10-2024 15:09:41 Nodes: 1 Procs: 1 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 15:09:42 Nodes: 1 Procs: 1 Mar10-2024 15:09:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 15:09:43 Nodes: 1 Procs: 1 Mar10-2024 15:09:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 15:09:46 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -9.32528067 -9.32602937 -9.32643018 -9.32662042 -9.32686810 -9.32706614 -9.32730056 -9.32737682 -9.32745082 -9.32756145 -9.32758816 -9.32760863 -9.32761905 -9.32757736 -9.32760977 -9.32759439 -9.32741799 -9.32747711 -9.32749997 -9.32738547 -9.32729028 -9.32733297 -9.32737461 GEOMETRY CONVERGED