ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:49:08 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.02 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:49:09 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.74 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 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 0 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:49:10 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.27 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 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 0 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 13:49:10 Nodes: 1 Procs: 1 Apr15-2024 13:49:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:49:12 Silicon (TZP, 1s frozen) 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 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 0 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 13:49:10 Nodes: 1 Procs: 1 Apr15-2024 13:49:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 13:49:12 Nodes: 1 Procs: 1 Apr15-2024 13:49:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:49:14 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1163.3740999999995 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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 Apr15-2024 13:49:13 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr15-2024 13:49:11 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Apr15-2024 13:49:09 1 1 Molybdenum TZP 3d t21.Si ADF 2019 Apr15-2024 13:49:08 1 1 Silicon TZP 1s 1 1 -7.22845073 0.42872635 0.00100000 F 0.15394691 0.00066667 F 0.42872635 0.15394691 0.11978528 0.01000000 F 0.05524406 0.00666667 F Cartesian 1163.3740999999995 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166.932886 1686.486052 1202.783290 3169.543175 547.552927 36.791101 1066.840745 540.763833 77.288499 775.990308 1114.861472 131.792836 661.859921 112.202088 103.184320 37.775601 39.192007 45.532044 575.900182 -55.387 -34.972 -0.032 -0.040 0.004 2.592 -0.00211056 45.599444 1.000000 298.150000 18195.9112 24545.0510 37862.0434 1 NOSYM 298.15 47.038 38.067 98.752 183.857 0.889 0.889 55.236 57.013 2.981 2.981 90.059 96.021 1163.3740999999995 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -6.592 -6.589 -6.550 -6.503 -6.482 -6.458 -6.293 -6.144 -5.417 -5.358 -2.695 -2.657 -2.389 -2.228 -2.005 -1.793 -1.566 -1.357 -1.337 -1.188 A A A A A A A A A A A A A A A A A A A A 0.00000000040574 0.00025639670345 0.00018389822393 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 42 14 -2.814752 2.543928 1.855987 2.407073 1.312339 -0.384611 1.162833 -3.927261 1.260547 -1.474682 -0.431460 1.215387 1.479079 3.968265 -0.561571 -4.051902 3.455748 -0.504603 4.091304 -0.572367 1.002395 -1.033221 -2.641356 -0.098850 0.753372 -4.195834 -1.494044 -1.174367 3.015967 -0.587853 -3.182919 0.676968 -0.438456 0.984669 -0.885135 0.286831 -3.798018 -2.066882 -0.134306 -1.945322 -1.043599 -2.097869 2.585464 -2.355824 -0.748597 0.553614 1.854597 -2.300742 0.601203 -0.342783 2.998406 4.077108 -0.358617 -1.788508 0.246934 1.559499 1.062853 0.837714 -3.015249 -0.193000 0.771672 2.364870 -0.632045 -2.307418 -1.177094 -0.381814 3.029649 -0.494044 -0.382237 -2.790561 2.412187 0.113571 0.126671 -0.047062 1.528130 1 3 -3 -2.814752 2.543928 1.855987 Rho 0.3193800E+03 3,-3 2 3 -3 2.407073 1.312339 -0.384611 Rho 0.3188283E+03 3,-3 3 3 -3 1.162833 -3.927261 1.260547 Rho 0.3192877E+03 3,-3 4 3 -3 -1.474682 -0.431460 1.215387 Rho 0.3187308E+03 3,-3 5 3 -3 1.479079 3.968265 -0.561571 Rho 0.3192775E+03 3,-3 6 3 -3 -4.051902 3.455748 -0.504603 Rho 0.3193634E+03 3,-3 7 3 -3 4.091304 -0.572367 1.002395 Rho 0.3192880E+03 3,-3 8 3 -3 -1.033221 -2.641356 -0.098850 Rho 0.3188292E+03 3,-3 9 3 -3 0.753372 -4.195834 -1.494044 Rho 0.3192549E+03 3,-3 10 3 -3 -1.174367 3.015967 -0.587853 Rho 0.3189513E+03 3,-3 11 3 -3 -3.182919 0.676968 -0.438456 Rho 0.3189471E+03 3,-3 12 3 -3 0.984669 -0.885135 0.286831 Rho 0.3186854E+03 3,-3 13 3 -3 -3.798018 -2.066882 -0.134306 Rho 0.3192787E+03 3,-3 14 3 -3 -1.945322 -1.043599 -2.097869 Rho 0.3192721E+03 3,-3 15 3 -3 2.585464 -2.355824 -0.748597 Rho 0.3189280E+03 3,-3 16 3 -3 0.553614 1.854597 -2.300742 Rho 0.3192734E+03 3,-3 17 3 -3 0.601203 -0.342783 2.998406 Rho 0.3188292E+03 3,-3 18 3 -3 4.077108 -0.358617 -1.788508 Rho 0.3192554E+03 3,-3 19 3 -3 0.246934 1.559499 1.062853 Rho 0.3187278E+03 3,-3 20 3 -3 0.837714 -3.015249 -0.193000 Rho 0.4361416E+07 3,-3 21 3 -3 0.771672 2.364870 -0.632045 Rho 0.4361415E+07 3,-3 22 3 -3 -2.307418 -1.177094 -0.381814 Rho 0.4361415E+07 3,-3 23 3 -3 3.029649 -0.494044 -0.382237 Rho 0.4361416E+07 3,-3 24 3 -3 -2.790561 2.412187 0.113571 Rho 0.1240652E+06 3,-3 25 3 -3 0.126671 -0.047062 1.528130 Rho 0.1943406E+04 3,-3 26 3 +1 -1.473941 1.272320 0.659655 Rho 0.5427495E-02 |GRAD(Rho)| 0.6325058E-12 GRAD(Rho)x -0.1137559E-12 GRAD(Rho)y -0.4861749E-12 GRAD(Rho)z -0.3882746E-12 Laplacian 0.1969102E-01 (-1/4)Del**2(Rho)) -0.4922756E-02 Diamond 0.2416946E-03 Metallicity 0.5866025E+00 Ellipticity -0.1166901E+01 Gb(Abramov) 0.3763121E-02 Vb(Abramov) -0.2603485E-02 Hb(Abramov) 0.1159635E-02 Ex_ueg -0.7044512E-03 Ec_ueg -0.1653558E-03 Delta_ex -0.7691207E-03 Delta_ec 0.2172417E-03 Delta_et -0.1370452E-02 Pxc 0.4260215E+01 Qxc -0.3540391E+01 3,+1 27 3 +1 -0.451490 -1.325359 0.383688 Rho 0.1358129E-01 |GRAD(Rho)| 0.1961573E-17 GRAD(Rho)x -0.1741500E-17 GRAD(Rho)y -0.8944668E-18 GRAD(Rho)z -0.1219727E-18 Laplacian 0.5999566E-01 (-1/4)Del**2(Rho)) -0.1499892E-01 Diamond 0.2399866E-02 Metallicity 0.8879637E+00 Ellipticity -0.1267952E+01 Gb(Abramov) 0.1221903E-01 Vb(Abramov) -0.9439136E-02 Hb(Abramov) 0.2779890E-02 Ex_ueg -0.2393168E-02 Ec_ueg -0.5330504E-03 Delta_ex -0.2937296E-02 Delta_ec 0.5821445E-03 Delta_et -0.4638828E-02 Pxc 0.4489572E+01 Qxc -0.5045647E+01 3,+1 28 3 -1 -0.531148 -0.210769 1.385916 Rho 0.1281961E+00 |GRAD(Rho)| 0.3454156E-15 GRAD(Rho)x -0.3340491E-15 GRAD(Rho)y -0.8772388E-16 GRAD(Rho)z 0.5256160E-17 Laplacian 0.6617573E+00 (-1/4)Del**2(Rho)) -0.1654393E+00 Diamond 0.1338331E+01 Metallicity 0.3393953E+01 Ellipticity 0.1924639E-01 Gb(Abramov) 0.2038751E+00 Vb(Abramov) -0.2423108E+00 Hb(Abramov) -0.3843576E-01 Ex_ueg -0.4774026E-01 Ec_ueg -0.7062731E-02 Delta_ex -0.7120161E-01 Delta_ec 0.2244105E-01 Delta_et -0.3008000E+00 Pxc 0.6759462E+01 Qxc -0.3172829E+01 3,-1 29 3 +1 1.224080 0.602237 0.246343 Rho 0.1351570E-01 |GRAD(Rho)| 0.2022845E-12 GRAD(Rho)x 0.4055445E-13 GRAD(Rho)y -0.1796114E-12 GRAD(Rho)z 0.8375012E-13 Laplacian 0.5980360E-01 (-1/4)Del**2(Rho)) -0.1495090E-01 Diamond 0.2388743E-02 Metallicity 0.8836562E+00 Ellipticity -0.1269634E+01 Gb(Abramov) 0.1216918E-01 Vb(Abramov) -0.9387451E-02 Hb(Abramov) 0.2781724E-02 Ex_ueg -0.2377769E-02 Ec_ueg -0.5299833E-03 Delta_ex -0.2927064E-02 Delta_ec 0.5857873E-03 Delta_et -0.4657739E-02 Pxc 0.4486498E+01 Qxc -0.4996803E+01 3,+1 30 3 -1 0.181155 0.612482 1.322829 Rho 0.1278959E+00 |GRAD(Rho)| 0.2192011E-12 GRAD(Rho)x -0.2789126E-13 GRAD(Rho)y -0.2080717E-12 GRAD(Rho)z 0.6306646E-13 Laplacian 0.6599374E+00 (-1/4)Del**2(Rho)) -0.1649844E+00 Diamond 0.1330966E+01 Metallicity 0.3390039E+01 Ellipticity 0.1881597E-01 Gb(Abramov) 0.2032068E+00 Vb(Abramov) -0.2414293E+00 Hb(Abramov) -0.3822245E-01 Ex_ueg -0.4759126E-01 Ec_ueg -0.7043934E-02 Delta_ex -0.7096907E-01 Delta_ec 0.2239214E-01 Delta_et -0.2999997E+00 Pxc 0.6756346E+01 Qxc -0.3169375E+01 3,-1 31 3 -1 1.154060 3.232859 -0.594438 Rho 0.2341125E+00 |GRAD(Rho)| 0.5136360E-15 GRAD(Rho)x -0.2190630E-15 GRAD(Rho)y -0.4638217E-15 GRAD(Rho)z -0.2650874E-16 Laplacian 0.8440879E+00 (-1/4)Del**2(Rho)) -0.2110220E+00 Diamond 0.2900000E+01 Metallicity 0.7259942E+01 Ellipticity 0.2944546E-01 Gb(Abramov) 0.3960158E+00 Vb(Abramov) -0.5810097E+00 Hb(Abramov) -0.1849939E+00 Ex_ueg -0.1065658E+00 Ec_ueg -0.1403308E-01 Delta_ex -0.1013389E+00 Delta_ec 0.1880933E-01 Delta_et -0.2604104E+00 Pxc 0.7593901E+01 Qxc -0.5387692E+01 3,-1 32 3 -1 -2.984469 1.487762 -0.169635 Rho 0.1610394E+00 |GRAD(Rho)| 0.1026904E-12 GRAD(Rho)x 0.4420969E-13 GRAD(Rho)y 0.8707523E-13 GRAD(Rho)z 0.3176031E-13 Laplacian 0.6434573E+00 (-1/4)Del**2(Rho)) -0.1608643E+00 Diamond 0.1397230E+01 Metallicity 0.5104819E+01 Ellipticity 0.3695931E-01 Gb(Abramov) 0.2441068E+00 Vb(Abramov) -0.3273492E+00 Hb(Abramov) -0.8324245E-01 Ex_ueg -0.6470849E-01 Ec_ueg -0.9153900E-02 Delta_ex -0.7011698E-01 Delta_ec 0.1566814E-01 Delta_et -0.2096077E+00 Pxc 0.7068954E+01 Qxc -0.4475132E+01 3,-1 33 3 -1 -2.804135 2.483228 1.045920 Rho 0.2220358E+00 |GRAD(Rho)| 0.3000026E-15 GRAD(Rho)x -0.1205057E-15 GRAD(Rho)y 0.1395978E-15 GRAD(Rho)z 0.2366271E-15 Laplacian 0.7937009E+00 (-1/4)Del**2(Rho)) -0.1984252E+00 Diamond 0.2578512E+01 Metallicity 0.7068510E+01 Ellipticity 0.5531115E-03 Gb(Abramov) 0.3660453E+00 Vb(Abramov) -0.5336653E+00 Hb(Abramov) -0.1676200E+00 Ex_ueg -0.9929994E-01 Ec_ueg -0.1320614E-01 Delta_ex -0.9410632E-01 Delta_ec 0.1817012E-01 Delta_et -0.2517610E+00 Pxc 0.7519223E+01 Qxc -0.5179180E+01 3,-1 34 3 -1 -0.257172 2.693759 -0.593085 Rho 0.1055866E+00 |GRAD(Rho)| 0.2626476E-12 GRAD(Rho)x -0.2349589E-12 GRAD(Rho)y 0.6272496E-13 GRAD(Rho)z 0.9921511E-13 Laplacian 0.4302206E+00 (-1/4)Del**2(Rho)) -0.1075552E+00 Diamond 0.5765726E+00 Metallicity 0.3778070E+01 Ellipticity 0.2360324E-01 Gb(Abramov) 0.1394286E+00 Vb(Abramov) -0.1713020E+00 Hb(Abramov) -0.3187343E-01 Ex_ueg -0.3685786E-01 Ec_ueg -0.5664694E-02 Delta_ex -0.4254571E-01 Delta_ec 0.1200165E-01 Delta_et -0.1508744E+00 Pxc 0.6506594E+01 Qxc -0.3544990E+01 3,-1 35 3 -1 0.477191 -0.389616 1.017306 Rho 0.1146509E+00 |GRAD(Rho)| 0.1800714E-15 GRAD(Rho)x 0.1657522E-15 GRAD(Rho)y 0.2473489E-16 GRAD(Rho)z -0.6587932E-16 Laplacian 0.5387571E+00 (-1/4)Del**2(Rho)) -0.1346893E+00 Diamond 0.9265658E+00 Metallicity 0.3460847E+01 Ellipticity 0.3366212E-01 Gb(Abramov) 0.1674827E+00 Vb(Abramov) -0.2002761E+00 Hb(Abramov) -0.3279340E-01 Ex_ueg -0.4113595E-01 Ec_ueg -0.6220792E-02 Delta_ex -0.5616330E-01 Delta_ec 0.1804163E-01 Delta_et -0.2353254E+00 Pxc 0.6612654E+01 Qxc -0.3112983E+01 3,-1 36 3 -1 1.964469 -0.683724 -0.021955 Rho 0.7951318E-01 |GRAD(Rho)| 0.1108520E-15 GRAD(Rho)x 0.1097246E-15 GRAD(Rho)y 0.1512123E-16 GRAD(Rho)z -0.4474028E-17 Laplacian 0.3061815E+00 (-1/4)Del**2(Rho)) -0.7654537E-01 Diamond 0.2794638E+00 Metallicity 0.3309021E+01 Ellipticity 0.5543252E-01 Gb(Abramov) 0.9324528E-01 Vb(Abramov) -0.1099452E+00 Hb(Abramov) -0.1669991E-01 Ex_ueg -0.2525247E-01 Ec_ueg -0.4101777E-02 Delta_ex -0.2809783E-01 Delta_ec 0.8585681E-02 Delta_et -0.1012904E+00 Pxc 0.6156471E+01 Qxc -0.3272639E+01 3,-1 37 3 -1 2.773682 -1.478296 -0.567955 Rho 0.1422396E+00 |GRAD(Rho)| 0.1878987E-15 GRAD(Rho)x -0.1313104E-15 GRAD(Rho)y -0.8749512E-16 GRAD(Rho)z -0.1020200E-15 Laplacian 0.5354953E+00 (-1/4)Del**2(Rho)) -0.1338738E+00 Diamond 0.1037877E+01 Metallicity 0.4987603E+01 Ellipticity 0.6959931E-01 Gb(Abramov) 0.2005341E+00 Vb(Abramov) -0.2671945E+00 Hb(Abramov) -0.6666031E-01 Ex_ueg -0.5483770E-01 Ec_ueg -0.7948605E-02 Delta_ex -0.5697517E-01 Delta_ec 0.1414338E-01 Delta_et -0.1876510E+00 Pxc 0.6899035E+01 Qxc -0.4028397E+01 3,-1 38 3 +1 1.775945 -1.615400 -0.207482 Rho 0.3989472E-01 |GRAD(Rho)| 0.4041475E-14 GRAD(Rho)x 0.3294951E-14 GRAD(Rho)y -0.1599341E-14 GRAD(Rho)z -0.1708485E-14 Laplacian 0.1739728E+00 (-1/4)Del**2(Rho)) -0.4349320E-01 Diamond 0.4274067E-01 Metallicity 0.1844977E+01 Ellipticity -0.6393615E+01 Gb(Abramov) 0.4236945E-01 Vb(Abramov) -0.4124571E-01 Hb(Abramov) 0.1123744E-02 Ex_ueg -0.1006790E-01 Ec_ueg -0.1864421E-02 Delta_ex -0.1224566E-01 Delta_ec 0.2889768E-02 Delta_et -0.2843868E-01 Pxc 0.5400014E+01 Qxc -0.4237592E+01 3,+1 39 3 -1 2.677250 0.461287 -0.386865 Rho 0.1510503E+00 |GRAD(Rho)| 0.1992707E-12 GRAD(Rho)x 0.8724374E-13 GRAD(Rho)y -0.1791467E-12 GRAD(Rho)z 0.1945432E-14 Laplacian 0.6196244E+00 (-1/4)Del**2(Rho)) -0.1549061E+00 Diamond 0.1268071E+01 Metallicity 0.4764534E+01 Ellipticity 0.3512507E-01 Gb(Abramov) 0.2262800E+00 Vb(Abramov) -0.2976539E+00 Hb(Abramov) -0.7137387E-01 Ex_ueg -0.5941285E-01 Ec_ueg -0.8510780E-02 Delta_ex -0.6667421E-01 Delta_ec 0.1572638E-01 Delta_et -0.2096269E+00 Pxc 0.6980893E+01 Qxc -0.4239642E+01 3,-1 40 3 -1 3.593395 -0.422443 -1.144471 Rho 0.2307831E+00 |GRAD(Rho)| 0.5967948E-15 GRAD(Rho)x -0.1839349E-15 GRAD(Rho)y -0.5811324E-16 GRAD(Rho)z 0.5647609E-15 Laplacian 0.8604944E+00 (-1/4)Del**2(Rho)) -0.2151236E+00 Diamond 0.2896664E+01 Metallicity 0.6953526E+01 Ellipticity 0.2475291E-01 Gb(Abramov) 0.3927270E+00 Vb(Abramov) -0.5703304E+00 Hb(Abramov) -0.1776034E+00 Ex_ueg -0.1045499E+00 Ec_ueg -0.1380430E-01 Delta_ex -0.1028728E+00 Delta_ec 0.1916328E-01 Delta_et -0.2647612E+00 Pxc 0.7573720E+01 Qxc -0.5368226E+01 3,-1 41 3 -1 -1.926647 2.719238 -0.248988 Rho 0.1614085E+00 |GRAD(Rho)| 0.4300653E-15 GRAD(Rho)x 0.3977125E-15 GRAD(Rho)y -0.3365770E-16 GRAD(Rho)z -0.1601502E-15 Laplacian 0.6422241E+00 (-1/4)Del**2(Rho)) -0.1605560E+00 Diamond 0.1399332E+01 Metallicity 0.5134175E+01 Ellipticity 0.3833230E-01 Gb(Abramov) 0.2444245E+00 Vb(Abramov) -0.3282929E+00 Hb(Abramov) -0.8386846E-01 Ex_ueg -0.6490633E-01 Ec_ueg -0.9177779E-02 Delta_ex -0.7003105E-01 Delta_ec 0.1564409E-01 Delta_et -0.2093832E+00 Pxc 0.7072117E+01 Qxc -0.4476519E+01 3,-1 42 3 -1 0.492690 1.917044 0.259207 Rho 0.1397301E+00 |GRAD(Rho)| 0.5386505E-13 GRAD(Rho)x 0.3760332E-13 GRAD(Rho)y -0.2900872E-13 GRAD(Rho)z 0.2541511E-13 Laplacian 0.5601855E+00 (-1/4)Del**2(Rho)) -0.1400464E+00 Diamond 0.1034592E+01 Metallicity 0.4628402E+01 Ellipticity 0.4753754E-01 Gb(Abramov) 0.2013961E+00 Vb(Abramov) -0.2627458E+00 Hb(Abramov) -0.6134969E-01 Ex_ueg -0.5355149E-01 Ec_ueg -0.7789367E-02 Delta_ex -0.5903709E-01 Delta_ec 0.1430845E-01 Delta_et -0.1882019E+00 Pxc 0.6874947E+01 Qxc -0.4126031E+01 3,-1 43 3 -1 0.652194 2.086837 -1.533617 Rho 0.2316821E+00 |GRAD(Rho)| 0.3452005E-13 GRAD(Rho)x -0.2824169E-13 GRAD(Rho)y 0.1543435E-13 GRAD(Rho)z 0.1248285E-13 Laplacian 0.8500739E+00 (-1/4)Del**2(Rho)) -0.2125185E+00 Diamond 0.2884704E+01 Metallicity 0.7084525E+01 Ellipticity 0.3033447E-01 Gb(Abramov) 0.3926110E+00 Vb(Abramov) -0.5727036E+00 Hb(Abramov) -0.1800926E+00 Ex_ueg -0.1050933E+00 Ec_ueg -0.1386602E-01 Delta_ex -0.1017840E+00 Delta_ec 0.1900636E-01 Delta_et -0.2630457E+00 Pxc 0.7579200E+01 Qxc -0.5355261E+01 3,-1 44 3 -1 -1.618621 -1.940861 -0.230540 Rho 0.1330181E+00 |GRAD(Rho)| 0.3611644E-15 GRAD(Rho)x 0.1619663E-15 GRAD(Rho)y -0.3197583E-15 GRAD(Rho)z 0.4428627E-16 Laplacian 0.5428533E+00 (-1/4)Del**2(Rho)) -0.1357133E+00 Diamond 0.9649335E+00 Metallicity 0.4399958E+01 Ellipticity 0.6119945E-02 Gb(Abramov) 0.1899977E+00 Vb(Abramov) -0.2442821E+00 Hb(Abramov) -0.5428438E-01 Ex_ueg -0.5014943E-01 Ec_ueg -0.7365459E-02 Delta_ex -0.5676255E-01 Delta_ec 0.1444861E-01 Delta_et -0.1894356E+00 Pxc 0.6808731E+01 Qxc -0.3928583E+01 3,-1 45 3 -1 0.901314 -1.906664 0.069781 Rho 0.7922232E-01 |GRAD(Rho)| 0.1082366E-10 GRAD(Rho)x -0.7365893E-12 GRAD(Rho)y -0.1051429E-10 GRAD(Rho)z -0.2461458E-11 Laplacian 0.3052356E+00 (-1/4)Del**2(Rho)) -0.7630891E-01 Diamond 0.2773326E+00 Metallicity 0.3299062E+01 Ellipticity 0.5473836E-01 Gb(Abramov) 0.9283058E-01 Vb(Abramov) -0.1093523E+00 Hb(Abramov) -0.1652167E-01 Ex_ueg -0.2512938E-01 Ec_ueg -0.4084683E-02 Delta_ex -0.2798684E-01 Delta_ec 0.8564348E-02 Delta_et -0.1009565E+00 Pxc 0.6152101E+01 Qxc -0.3267831E+01 3,-1 46 3 -1 3.606336 -0.536551 0.366991 Rho 0.2383936E+00 |GRAD(Rho)| 0.1764699E-14 GRAD(Rho)x -0.5733803E-15 GRAD(Rho)y 0.1146408E-15 GRAD(Rho)z -0.1665009E-14 Laplacian 0.8447740E+00 (-1/4)Del**2(Rho)) -0.2111935E+00 Diamond 0.2985826E+01 Metallicity 0.7476474E+01 Ellipticity 0.8786813E-02 Gb(Abramov) 0.4039594E+00 Vb(Abramov) -0.5967254E+00 Hb(Abramov) -0.1927660E+00 Ex_ueg -0.1091720E+00 Ec_ueg -0.1432814E-01 Delta_ex -0.1020060E+00 Delta_ec 0.1891136E-01 Delta_et -0.2628240E+00 Pxc 0.7619411E+01 Qxc -0.5393904E+01 3,-1 47 3 -1 -3.114452 -1.658355 -0.248525 Rho 0.2343400E+00 |GRAD(Rho)| 0.1206236E-12 GRAD(Rho)x 0.1016740E-12 GRAD(Rho)y 0.6330158E-13 GRAD(Rho)z -0.1433016E-13 Laplacian 0.8439200E+00 (-1/4)Del**2(Rho)) -0.2109800E+00 Diamond 0.2903084E+01 Metallicity 0.7273149E+01 Ellipticity 0.2886354E-01 Gb(Abramov) 0.3964015E+00 Vb(Abramov) -0.5818230E+00 Hb(Abramov) -0.1854215E+00 Ex_ueg -0.1067039E+00 Ec_ueg -0.1404873E-01 Delta_ex -0.1013458E+00 Delta_ec 0.1880290E-01 Delta_et -0.2603431E+00 Pxc 0.7595269E+01 Qxc -0.5389904E+01 3,-1 48 3 -1 -1.845812 -0.778202 0.455742 Rho 0.1394964E+00 |GRAD(Rho)| 0.1678253E-15 GRAD(Rho)x -0.9658886E-16 GRAD(Rho)y -0.8788814E-16 GRAD(Rho)z -0.1054116E-15 Laplacian 0.5587131E+00 (-1/4)Del**2(Rho)) -0.1396783E+00 Diamond 0.1029577E+01 Metallicity 0.4627675E+01 Ellipticity 0.4500954E-01 Gb(Abramov) 0.2008498E+00 Vb(Abramov) -0.2620213E+00 Hb(Abramov) -0.6117152E-01 Ex_ueg -0.5343214E-01 Ec_ueg -0.7774563E-02 Delta_ex -0.5885544E-01 Delta_ec 0.1427232E-01 Delta_et -0.1876709E+00 Pxc 0.6872687E+01 Qxc -0.4123747E+01 3,-1 49 3 -1 -2.754509 -0.193837 -0.397235 Rho 0.1058453E+00 |GRAD(Rho)| 0.3072363E-15 GRAD(Rho)x -0.1678514E-15 GRAD(Rho)y 0.2573286E-15 GRAD(Rho)z -0.1416345E-17 Laplacian 0.4318926E+00 (-1/4)Del**2(Rho)) -0.1079731E+00 Diamond 0.5806488E+00 Metallicity 0.3778825E+01 Ellipticity 0.2301195E-01 Gb(Abramov) 0.1399840E+00 Vb(Abramov) -0.1719949E+00 Hb(Abramov) -0.3201089E-01 Ex_ueg -0.3697832E-01 Ec_ueg -0.5680480E-02 Delta_ex -0.4273751E-01 Delta_ec 0.1204528E-01 Delta_et -0.1514994E+00 Pxc 0.6509718E+01 Qxc -0.3548072E+01 3,-1 50 3 -1 1.628309 1.792325 -0.497687 Rho 0.1332933E+00 |GRAD(Rho)| 0.2814683E-13 GRAD(Rho)x -0.8242539E-14 GRAD(Rho)y 0.2683930E-13 GRAD(Rho)z -0.1989104E-14 Laplacian 0.5451137E+00 (-1/4)Del**2(Rho)) -0.1362784E+00 Diamond 0.9712193E+00 Metallicity 0.4396834E+01 Ellipticity 0.6377838E-02 Gb(Abramov) 0.1907179E+00 Vb(Abramov) -0.2451573E+00 Hb(Abramov) -0.5443945E-01 Ex_ueg -0.5028783E-01 Ec_ueg -0.7382784E-02 Delta_ex -0.5702564E-01 Delta_ec 0.1449868E-01 Delta_et -0.1901504E+00 Pxc 0.6811500E+01 Qxc -0.3933161E+01 3,-1 51 3 -1 -0.155247 -2.794960 -0.148320 Rho 0.1512503E+00 |GRAD(Rho)| 0.1977797E-14 GRAD(Rho)x -0.1531571E-14 GRAD(Rho)y 0.7977627E-15 GRAD(Rho)z -0.9641302E-15 Laplacian 0.6198888E+00 (-1/4)Del**2(Rho)) -0.1549722E+00 Diamond 0.1270288E+01 Metallicity 0.4773018E+01 Ellipticity 0.3637538E-01 Gb(Abramov) 0.2265956E+00 Vb(Abramov) -0.2982191E+00 Hb(Abramov) -0.7162344E-01 Ex_ueg -0.5951777E-01 Ec_ueg -0.8523598E-02 Delta_ex -0.6672100E-01 Delta_ec 0.1572190E-01 Delta_et -0.2095915E+00 Pxc 0.6982705E+01 Qxc -0.4243827E+01 3,-1 52 3 -1 0.325707 -0.171209 2.143287 Rho 0.1686810E+00 |GRAD(Rho)| 0.2269139E-15 GRAD(Rho)x 0.5876090E-16 GRAD(Rho)y -0.2106214E-15 GRAD(Rho)z 0.6062747E-16 Laplacian 0.1045871E+01 (-1/4)Del**2(Rho)) -0.2614677E+00 Diamond 0.2813200E+01 Metallicity 0.3392961E+01 Ellipticity 0.7962327E-02 Gb(Abramov) 0.3221701E+00 Vb(Abramov) -0.3828725E+00 Hb(Abramov) -0.6070238E-01 Ex_ueg -0.6883459E-01 Ec_ueg -0.9649905E-02 Delta_ex -0.1188067E+00 Delta_ec 0.3143119E-01 Delta_et -0.4402447E+00 Pxc 0.7133188E+01 Qxc -0.3779897E+01 3,-1 53 3 -1 -2.109482 -1.102935 -1.309165 Rho 0.2314596E+00 |GRAD(Rho)| 0.2501159E-14 GRAD(Rho)x -0.9020562E-16 GRAD(Rho)y 0.1136542E-14 GRAD(Rho)z -0.2226192E-14 Laplacian 0.8501294E+00 (-1/4)Del**2(Rho)) -0.2125324E+00 Diamond 0.2880927E+01 Metallicity 0.7072724E+01 Ellipticity 0.3071209E-01 Gb(Abramov) 0.3922187E+00 Vb(Abramov) -0.5719050E+00 Hb(Abramov) -0.1796863E+00 Ex_ueg -0.1049587E+00 Ec_ueg -0.1385074E-01 Delta_ex -0.1017617E+00 Delta_ec 0.1900663E-01 Delta_et -0.2630118E+00 Pxc 0.7577845E+01 Qxc -0.5354011E+01 3,-1 54 3 -1 1.014079 -3.510936 0.593672 Rho 0.2384182E+00 |GRAD(Rho)| 0.8303641E-15 GRAD(Rho)x 0.1178528E-15 GRAD(Rho)y -0.4807895E-15 GRAD(Rho)z 0.6666759E-15 Laplacian 0.8449228E+00 (-1/4)Del**2(Rho)) -0.2112307E+00 Diamond 0.2986700E+01 Metallicity 0.7476445E+01 Ellipticity 0.8567750E-02 Gb(Abramov) 0.4040296E+00 Vb(Abramov) -0.5968285E+00 Hb(Abramov) -0.1927989E+00 Ex_ueg -0.1091870E+00 Ec_ueg -0.1432984E-01 Delta_ex -0.1020266E+00 Delta_ec 0.1891389E-01 Delta_et -0.2628593E+00 Pxc 0.7619556E+01 Qxc -0.5394272E+01 3,-1 55 3 -1 1.759294 -2.645200 -0.480440 Rho 0.1422055E+00 |GRAD(Rho)| 0.1157118E-15 GRAD(Rho)x 0.1102634E-15 GRAD(Rho)y -0.5549760E-17 GRAD(Rho)z -0.3464704E-16 Laplacian 0.5351696E+00 (-1/4)Del**2(Rho)) -0.1337924E+00 Diamond 0.1036835E+01 Metallicity 0.4988641E+01 Ellipticity 0.6971483E-01 Gb(Abramov) 0.2004353E+00 Vb(Abramov) -0.2670782E+00 Hb(Abramov) -0.6664290E-01 Ex_ueg -0.5482013E-01 Ec_ueg -0.7946433E-02 Delta_ex -0.5693600E-01 Delta_ec 0.1413347E-01 Delta_et -0.1875081E+00 Pxc 0.6898709E+01 Qxc -0.4028450E+01 3,-1 56 3 -1 -3.465404 2.970666 -0.215010 Rho 0.2206023E+00 |GRAD(Rho)| 0.5250012E-15 GRAD(Rho)x -0.3878191E-15 GRAD(Rho)y 0.2944693E-15 GRAD(Rho)z -0.1962406E-15 Laplacian 0.7737058E+00 (-1/4)Del**2(Rho)) -0.1934265E+00 Diamond 0.2488798E+01 Metallicity 0.7173327E+01 Ellipticity 0.8711009E-02 Gb(Abramov) 0.3602028E+00 Vb(Abramov) -0.5269792E+00 Hb(Abramov) -0.1667764E+00 Ex_ueg -0.9844607E-01 Ec_ueg -0.1310852E-01 Delta_ex -0.9155102E-01 Delta_ec 0.1768914E-01 Delta_et -0.2447829E+00 Pxc 0.7510082E+01 Qxc -0.5175549E+01 3,-1 57 3 -1 0.793228 -3.650948 -0.898636 Rho 0.2306821E+00 |GRAD(Rho)| 0.8551634E-13 GRAD(Rho)x 0.3957833E-14 GRAD(Rho)y 0.5588536E-13 GRAD(Rho)z 0.6460810E-13 Laplacian 0.8607436E+00 (-1/4)Del**2(Rho)) -0.2151859E+00 Diamond 0.2895317E+01 Metallicity 0.6946443E+01 Ellipticity 0.2469981E-01 Gb(Abramov) 0.3925867E+00 Vb(Abramov) -0.5699875E+00 Hb(Abramov) -0.1774008E+00 Ex_ueg -0.1044889E+00 Ec_ueg -0.1379737E-01 Delta_ex -0.1028872E+00 Delta_ec 0.1916466E-01 Delta_et -0.2647475E+00 Pxc 0.7573103E+01 Qxc -0.5368588E+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 33 54 51 57 45 55 50 39 31 34 43 42 48 28 44 49 47 53 56 41 32 46 36 37 40 35 52 30 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 1.747557 1.746502 1.910250 1.758866 2.188429 1.948887 1.960506 1.910661 1.753929 2.052547 1.758544 1.948500 1.949479 1.676276 1.961558 2.051159 1.753531 1.758914 1.749898 1.862425 1.862703 1.746554 2.186904 1.948781 1.758724 1.726079 1.573004 1.676897 1.747591 1.746565 1.910883 1.758892 2.189057 1.949555 1.960949 1.911292 1.753950 2.053120 1.758563 1.949174 1.950173 1.676635 1.962012 2.051719 1.753554 1.758932 1.749951 1.862877 1.863159 1.746615 2.187531 1.949454 1.758751 1.726135 1.573005 1.677263 21 21 23 21 25 23 23 23 21 25 21 23 23 23 23 24 21 21 21 23 23 21 25 23 21 22 21 21 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 O W O W O O O W O Mo O W O O Si O O O O O O O O O O -0.7871 2.3613 -1.0007 2.3364 -0.8182 -1.0117 -0.8265 2.3348 -0.7846 2.2113 -0.8182 2.3611 -1.0005 -0.8259 1.7515 -0.9830 -0.9831 -1.1475 -0.8258 -0.8190 -1.0023 -0.8187 -1.0645 -0.8257 -1.0136 1.9727 2.1154 1.9280 2.1119 1.9616 1.9022 1.9602 2.1123 1.9715 1.9565 1.9616 2.1155 1.9281 1.9574 2.4139 1.9393 1.9389 1.8976 1.9604 1.9585 1.9371 1.9587 1.8982 1.9574 1.9019 4.7836 6.1195 5.0414 6.1507 4.8219 5.0791 4.8324 6.1510 4.7825 6.1538 4.8219 6.1196 5.0410 4.8357 7.2283 5.0151 5.0158 5.2209 4.8314 4.8273 5.0307 4.8267 5.1427 4.8355 5.0813 0.0308 3.3768 0.0313 3.3734 0.0347 0.0304 0.0338 3.3742 0.0305 3.6783 0.0347 3.3768 0.0314 0.0327 0.6063 0.0286 0.0284 0.0290 0.0339 0.0332 0.0345 0.0333 0.0237 0.0327 0.0304 0.0000 14.0270 0.0000 14.0277 0.0000 0.0000 0.0000 14.0276 0.0000 0.0000 0.0000 14.0270 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 O W O W O O O W O Mo O W O O Si O O O O O O O O O O -1.063794 2.424943 -0.990672 2.451486 -0.865055 -1.008905 -0.867992 2.451681 -1.068752 3.079567 -0.864960 2.425067 -0.990389 -0.881508 1.741210 -1.143156 -1.143704 -1.068102 -0.867112 -0.880657 -0.981690 -0.880144 -1.115405 -0.881279 -1.010675 -0.846382 1.921854 -0.770702 1.952503 -0.758023 -0.839617 -0.752254 1.953574 -0.850268 2.303782 -0.757965 1.921620 -0.771636 -0.781582 1.457691 -0.906783 -0.905472 -0.759299 -0.751029 -0.772707 -0.795755 -0.771734 -1.100651 -0.781152 -0.838012 -0.840847 2.055918 -0.868480 2.038054 -0.764043 -0.904571 -0.728142 2.035694 -0.849603 2.388101 -0.766209 2.058966 -0.873646 -0.785369 1.512219 -0.971447 -0.968512 -0.863147 -0.724776 -0.776371 -0.861183 -0.775717 -1.074878 -0.787440 -0.904570 -2.27093823 2.60270630 -2.39951129 4.20581680 -25.37697397 26.64450646 1.30014794 -18.96151179 1.85503939 44.33848576 -171.4503 200.3172 -34.4377 -195.1167 -22.9106 -223.5981 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 Apr15-2024 13:49:08 Nodes: 1 Procs: 1 0 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Apr15-2024 13:49:09 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 13:49:10 Nodes: 1 Procs: 1 Apr15-2024 13:49:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 13:49:12 Nodes: 1 Procs: 1 Apr15-2024 13:49:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 13:49:14 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -7.22845073 -7.61576597 -7.93732072 -8.07222713 -8.13890087 -8.16508332 -8.18982416 -8.19640297 -8.20481507 -8.20678484 -8.20992845 -8.21265916 -8.21372084 -8.21510783 -8.21570657 -8.21615226 -8.21637864 -8.21648364 -8.21658349 -8.21665193 -8.21678627 -8.21689955 -8.21696976 -8.21701993 -8.21704223 -8.21706933 -8.21708295 -8.21707932 GEOMETRY CONVERGED