ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:56:26 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.04 1.31 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 10:56:26 Nodes: 1 Procs: 1 Apr15-2024 10:56:27 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:56:29 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.04 0.75 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 10:56:26 Nodes: 1 Procs: 1 Apr15-2024 10:56:27 Nodes: 1 Procs: 1 0 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:56:30 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.21 0.02 1.29 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 10:56:26 Nodes: 1 Procs: 1 Apr15-2024 10:56:27 Nodes: 1 Procs: 1 0 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 10:56:30 Nodes: 1 Procs: 1 Apr15-2024 10:56:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:56:32 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) 0.44 0.00 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 10:56:26 Nodes: 1 Procs: 1 Apr15-2024 10:56:27 Nodes: 1 Procs: 1 0 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 10:56:30 Nodes: 1 Procs: 1 Apr15-2024 10:56:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 10:56:32 Nodes: 1 Procs: 1 Apr15-2024 10:56:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:56:34 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 699.6977000000004 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608.111599 662.043142 668.031788 824.461462 858.943131 859.449185 864.446547 907.996335 915.191547 932.808809 1025.338080 1028.328007 0.807354 0.000000 0.000000 1020.256269 463.470382 40.576744 70.530037 896.308294 843.182875 64.194580 116.253443 118.060910 50.153678 0.483508 195.352102 1250.951815 1189.538768 52.756740 1738.838605 288.637220 2975.752947 2158.145419 300.104025 267.048664 103.644849 315.459079 308.698910 95.103590 587.911180 445.442531 899.882573 925.626216 5789.307188 6131.978057 1036.475957 1858.852808 200.057781 40.511351 1044.111726 4728.173633 2188.488287 1718.616624 13.229482 1708.491400 1718.857280 -0.015291 0.000000 0.000000 6.693537 6.863231 0.676156 1.200520 23.526804 22.431409 2.335312 4.389307 4.937542 2.168596 0.021062 10.030569 65.696273 62.637120 2.992241 112.643073 22.080031 228.890623 167.718258 24.233898 21.978527 8.959694 28.753036 28.180345 10.600002 69.845428 53.371432 111.880687 133.745097 878.004850 934.677846 171.998078 311.257769 41.343180 8.722063 224.928894 1024.494499 498.088360 394.247619 3.093240 439.094456 443.046747 -75.559 -14.774 -17.097 48.779 0.016 0.035 -0.009 0.030 -0.003 -0.030 0.327 2.915 -0.00023040 0.00390671 20.828745 43.385760 1.000000 298.150000 7835.4972 8877.6594 9595.8632 1 NOSYM 298.15 45.526 34.856 69.381 149.763 0.889 0.889 36.546 38.323 2.981 2.981 59.704 65.666 699.6977000000004 AuxInfo=1/0/N:4;15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;6/E:;(1,2,3);;;;;;;;;;;;/CRV:;1.1,2.1,3.1,4.3;;;;;;;;;;;;/rA:17nOOWMoOWO1O1O1O1O1O1O3Si3O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0792,.1754,-1.144;1.1767,1.7202,-1.2344;-.7911,1.6512,-1.0717;-1.0211,-1.5113,-1.0312;.9329,-1.8742,-1.1678;1.8354,-.1346,-1.0869;-1.7904,-2.6514,.0295;2.4832,-.2025,-2.726;3.2056,-.2102,-.0056;-1.1006,2.2266,-2.7098;-1.3597,2.9029,.0065;-1.3829,-2.0154,-2.6726;.0245,.0176,-.0608;-.0313,-.0228,2.3293;.6649,-1.4595,2.4629;-1.626,.0892,2.4355;.8591,1.2991,2.5041;/R:/0/N:4,7,12,8,9,10,11,5,1,2,13,6,3;15,16,17,14/E:(2,3)(4,5,6,7)(8,9)(12,13);(1,2,3)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,11.3;1.1,2.1,3.1,4.3 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -6.310 -6.294 -6.112 -6.094 -5.555 -4.793 -4.787 -4.341 -4.336 -3.475 -2.880 -2.230 -2.142 -1.886 -1.658 -1.360 -1.045 -0.784 -0.689 -0.542 A A A A A A A A A A A A A A A A A A A A 0.00000000030323 0.00017924850485 0.00012217319018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 42 14 -2.079202 0.175365 -1.144029 1.176698 1.720248 -1.234412 0.932886 -1.874211 -1.167755 -1.790414 -2.651420 0.029510 2.483165 -0.202540 -2.725985 3.205604 -0.210239 -0.005608 -1.100642 2.226606 -2.709801 -1.359690 2.902859 0.006457 -1.382892 -2.015398 -2.672647 0.024501 0.017577 -0.060758 0.664904 -1.459503 2.462856 -1.626014 0.089250 2.435527 0.859078 1.299063 2.504054 -0.791144 1.651163 -1.071720 1.835392 -0.134631 -1.086903 -1.021073 -1.511334 -1.031183 -0.031256 -0.022755 2.329297 1 3 -3 -2.079202 0.175365 -1.144029 Rho 0.3190256E+03 3,-3 2 3 -3 1.176698 1.720248 -1.234412 Rho 0.3189675E+03 3,-3 3 3 -3 0.932886 -1.874211 -1.167755 Rho 0.3190239E+03 3,-3 4 3 -3 -1.790414 -2.651420 0.029510 Rho 0.3194251E+03 3,-3 5 3 -3 2.483165 -0.202540 -2.725985 Rho 0.3192498E+03 3,-3 6 3 -3 3.205604 -0.210239 -0.005608 Rho 0.3192908E+03 3,-3 7 3 -3 -1.100642 2.226606 -2.709801 Rho 0.3192498E+03 3,-3 8 3 -3 -1.359690 2.902859 0.006457 Rho 0.3192910E+03 3,-3 9 3 -3 -1.382892 -2.015398 -2.672647 Rho 0.3193837E+03 3,-3 10 3 -3 0.024501 0.017577 -0.060758 Rho 0.3190865E+03 3,-3 11 3 -3 0.664904 -1.459503 2.462856 Rho 0.3188209E+03 3,-3 12 3 -3 -1.626014 0.089250 2.435527 Rho 0.3188222E+03 3,-3 13 3 -3 0.859078 1.299063 2.504054 Rho 0.3188224E+03 3,-3 14 3 -3 -0.791144 1.651163 -1.071720 Rho 0.4361415E+07 3,-3 15 3 -3 1.835392 -0.134631 -1.086903 Rho 0.4361415E+07 3,-3 16 3 -3 -1.021073 -1.511334 -1.031183 Rho 0.1240646E+06 3,-3 17 3 -3 -0.031256 -0.022755 2.329297 Rho 0.1943807E+04 3,-3 18 3 -1 -1.562484 -0.617212 -1.084969 Rho 0.1221676E+00 |GRAD(Rho)| 0.2087063E-14 GRAD(Rho)x 0.1108163E-14 GRAD(Rho)y -0.1767609E-14 GRAD(Rho)z 0.5802642E-16 Laplacian 0.4272998E+00 (-1/4)Del**2(Rho)) -0.1068250E+00 Diamond 0.6761445E+00 Metallicity 0.4850732E+01 Ellipticity 0.8264366E-01 Gb(Abramov) 0.1575799E+00 Vb(Abramov) -0.2083348E+00 Hb(Abramov) -0.5075489E-01 Ex_ueg -0.4477063E-01 Ec_ueg -0.6686450E-02 Delta_ex -0.4365353E-01 Delta_ec 0.1137983E-01 Delta_et -0.1466989E+00 Pxc 0.6695725E+01 Qxc -0.3836045E+01 3,-1 19 3 -1 -1.463587 0.860345 -1.104902 Rho 0.1405133E+00 |GRAD(Rho)| 0.1892453E-14 GRAD(Rho)x 0.1202719E-14 GRAD(Rho)y 0.1460718E-14 GRAD(Rho)z 0.3388725E-16 Laplacian 0.5021144E+00 (-1/4)Del**2(Rho)) -0.1255286E+00 Diamond 0.9515608E+00 Metallicity 0.5212021E+01 Ellipticity 0.8226008E-01 Gb(Abramov) 0.1927287E+00 Vb(Abramov) -0.2599288E+00 Hb(Abramov) -0.6720009E-01 Ex_ueg -0.5395209E-01 Ec_ueg -0.7839021E-02 Delta_ex -0.5318464E-01 Delta_ec 0.1315635E-01 Delta_et -0.1739299E+00 Pxc 0.6882503E+01 Qxc -0.4042509E+01 3,-1 20 3 -1 -0.362301 0.792477 -0.547721 Rho 0.1045587E+00 |GRAD(Rho)| 0.2575632E-15 GRAD(Rho)x -0.5079487E-16 GRAD(Rho)y 0.1677193E-15 GRAD(Rho)z 0.1887562E-15 Laplacian 0.3886994E+00 (-1/4)Del**2(Rho)) -0.9717484E-01 Diamond 0.5038420E+00 Metallicity 0.4114020E+01 Ellipticity 0.8627703E-01 Gb(Abramov) 0.1314131E+00 Vb(Abramov) -0.1656514E+00 Hb(Abramov) -0.3423826E-01 Ex_ueg -0.3638022E-01 Ec_ueg -0.5602021E-02 Delta_ex -0.3817484E-01 Delta_ec 0.1055108E-01 Delta_et -0.1319761E+00 Pxc 0.6494125E+01 Qxc -0.3618097E+01 3,-1 21 3 -1 -0.007509 -0.004686 1.252692 Rho 0.2800992E-01 |GRAD(Rho)| 0.4132644E-17 GRAD(Rho)x 0.1724559E-17 GRAD(Rho)y 0.3754050E-17 GRAD(Rho)z 0.1084202E-18 Laplacian 0.4375991E-01 (-1/4)Del**2(Rho)) -0.1093998E-01 Diamond 0.6304039E-02 Metallicity 0.4068083E+01 Ellipticity 0.1227018E-01 Gb(Abramov) 0.1471078E-01 Vb(Abramov) -0.1848157E-01 Hb(Abramov) -0.3770797E-02 Ex_ueg -0.6282525E-02 Ec_ueg -0.1241421E-02 Delta_ex -0.2769511E-02 Delta_ec 0.6776973E-03 Delta_et -0.6158717E-02 Pxc 0.5060753E+01 Qxc -0.4086649E+01 3,-1 22 3 -1 -0.473862 -0.711004 -0.533900 Rho 0.9894711E-01 |GRAD(Rho)| 0.9275504E-16 GRAD(Rho)x -0.1869910E-16 GRAD(Rho)y -0.8516747E-16 GRAD(Rho)z 0.3162821E-16 Laplacian 0.3541743E+00 (-1/4)Del**2(Rho)) -0.8854356E-01 Diamond 0.4290580E+00 Metallicity 0.4118459E+01 Ellipticity 0.8844823E-01 Gb(Abramov) 0.1198062E+00 Vb(Abramov) -0.1510689E+00 Hb(Abramov) -0.3126265E-01 Ex_ueg -0.3380046E-01 Ec_ueg -0.5261316E-02 Delta_ex -0.3432889E-01 Delta_ec 0.9718075E-02 Delta_et -0.1202466E+00 Pxc 0.6424335E+01 Qxc -0.3532479E+01 3,-1 23 3 -1 0.250940 1.673587 -1.152008 Rho 0.1349257E+00 |GRAD(Rho)| 0.4229121E-14 GRAD(Rho)x 0.1140635E-14 GRAD(Rho)y -0.3029277E-14 GRAD(Rho)z -0.2721746E-14 Laplacian 0.4840624E+00 (-1/4)Del**2(Rho)) -0.1210156E+00 Diamond 0.8700638E+00 Metallicity 0.5052846E+01 Ellipticity 0.7974611E-01 Gb(Abramov) 0.1825893E+00 Vb(Abramov) -0.2441629E+00 Hb(Abramov) -0.6157367E-01 Ex_ueg -0.5111062E-01 Ec_ueg -0.7485639E-02 Delta_ex -0.5072943E-01 Delta_ec 0.1273331E-01 Delta_et -0.1671244E+00 Pxc 0.6827823E+01 Qxc -0.3983993E+01 3,-1 24 3 +1 -0.974465 -0.033942 -0.713387 Rho 0.4501359E-01 |GRAD(Rho)| 0.2762329E-16 GRAD(Rho)x 0.2053862E-16 GRAD(Rho)y -0.1551622E-16 GRAD(Rho)z 0.1002288E-16 Laplacian 0.1851662E+00 (-1/4)Del**2(Rho)) -0.4629156E-01 Diamond 0.4436030E-01 Metallicity 0.2119780E+01 Ellipticity -0.3360896E+01 Gb(Abramov) 0.4721570E-01 Vb(Abramov) -0.4813983E-01 Hb(Abramov) -0.9241360E-03 Ex_ueg -0.1182615E-01 Ec_ueg -0.2141156E-02 Delta_ex -0.1301000E-01 Delta_ec 0.2245039E-02 Delta_et -0.2237419E-01 Pxc 0.5523253E+01 Qxc -0.5794997E+01 3,+1 25 3 -1 -0.696798 0.023991 2.369924 Rho 0.1553117E+00 |GRAD(Rho)| 0.1403563E-15 GRAD(Rho)x 0.1157554E-15 GRAD(Rho)y 0.1522208E-17 GRAD(Rho)z 0.7936168E-16 Laplacian 0.9308759E+00 (-1/4)Del**2(Rho)) -0.2327190E+00 Diamond 0.2269797E+01 Metallicity 0.3321963E+01 Ellipticity 0.8423058E-01 Gb(Abramov) 0.2839933E+00 Vb(Abramov) -0.3352676E+00 Hb(Abramov) -0.5127431E-01 Ex_ueg -0.6165814E-01 Ec_ueg -0.8784399E-02 Delta_ex -0.1037082E+00 Delta_ec 0.2855637E-01 Delta_et -0.3944196E+00 Pxc 0.7019051E+01 Qxc -0.3631702E+01 3,-1 26 3 -1 1.345358 -1.050148 -1.124493 Rho 0.1400477E+00 |GRAD(Rho)| 0.2868864E-09 GRAD(Rho)x -0.1352562E-09 GRAD(Rho)y -0.2527891E-09 GRAD(Rho)z -0.1035534E-10 Laplacian 0.5007862E+00 (-1/4)Del**2(Rho)) -0.1251965E+00 Diamond 0.9449247E+00 Metallicity 0.5197014E+01 Ellipticity 0.8173235E-01 Gb(Abramov) 0.1919057E+00 Vb(Abramov) -0.2586149E+00 Hb(Abramov) -0.6670919E-01 Ex_ueg -0.5371384E-01 Ec_ueg -0.7809497E-02 Delta_ex -0.5299749E-01 Delta_ec 0.1312542E-01 Delta_et -0.1734187E+00 Pxc 0.6878015E+01 Qxc -0.4037776E+01 3,-1 27 3 +1 0.340057 -0.925015 -0.723031 Rho 0.4498316E-01 |GRAD(Rho)| 0.1836399E-16 GRAD(Rho)x 0.1571760E-16 GRAD(Rho)y 0.5758550E-18 GRAD(Rho)z 0.9479532E-17 Laplacian 0.1849971E+00 (-1/4)Del**2(Rho)) -0.4624928E-01 Diamond 0.4435704E-01 Metallicity 0.2119328E+01 Ellipticity -0.3390447E+01 Gb(Abramov) 0.4716908E-01 Vb(Abramov) -0.4808888E-01 Hb(Abramov) -0.9198026E-03 Ex_ueg -0.1181549E-01 Ec_ueg -0.2139497E-02 Delta_ex -0.1299951E-01 Delta_ec 0.2249985E-02 Delta_et -0.2242445E-01 Pxc 0.5522552E+01 Qxc -0.5777598E+01 3,+1 28 3 -1 0.883364 -0.054577 -0.554825 Rho 0.1045725E+00 |GRAD(Rho)| 0.2086916E-15 GRAD(Rho)x -0.1015491E-15 GRAD(Rho)y 0.2334296E-16 GRAD(Rho)z 0.1808178E-15 Laplacian 0.3889732E+00 (-1/4)Del**2(Rho)) -0.9724329E-01 Diamond 0.5043001E+00 Metallicity 0.4112028E+01 Ellipticity 0.8614353E-01 Gb(Abramov) 0.1314734E+00 Vb(Abramov) -0.1657035E+00 Hb(Abramov) -0.3423008E-01 Ex_ueg -0.3638662E-01 Ec_ueg -0.5602861E-02 Delta_ex -0.3820329E-01 Delta_ec 0.1055886E-01 Delta_et -0.1320777E+00 Pxc 0.6494293E+01 Qxc -0.3618125E+01 3,-1 29 3 -1 1.473383 0.842569 -1.159147 Rho 0.1355771E+00 |GRAD(Rho)| 0.2399623E-09 GRAD(Rho)x -0.8314484E-10 GRAD(Rho)y 0.2244863E-09 GRAD(Rho)z -0.1657557E-10 Laplacian 0.4860499E+00 (-1/4)Del**2(Rho)) -0.1215125E+00 Diamond 0.8789529E+00 Metallicity 0.5072742E+01 Ellipticity 0.8016735E-01 Gb(Abramov) 0.1837419E+00 Vb(Abramov) -0.2459713E+00 Hb(Abramov) -0.6222943E-01 Ex_ueg -0.5143990E-01 Ec_ueg -0.7526735E-02 Delta_ex -0.5099991E-01 Delta_ec 0.1277583E-01 Delta_et -0.1678202E+00 Pxc 0.6834292E+01 Qxc -0.3991907E+01 3,-1 30 3 +1 0.561201 0.817235 -0.751029 Rho 0.4650583E-01 |GRAD(Rho)| 0.1766194E-14 GRAD(Rho)x -0.5991141E-15 GRAD(Rho)y 0.4759661E-15 GRAD(Rho)z -0.1591842E-14 Laplacian 0.1919536E+00 (-1/4)Del**2(Rho)) -0.4798840E-01 Diamond 0.5003965E-01 Metallicity 0.2159050E+01 Ellipticity -0.4724158E+01 Gb(Abramov) 0.4926049E-01 Vb(Abramov) -0.5053257E-01 Hb(Abramov) -0.1272089E-02 Ex_ueg -0.1235174E-01 Ec_ueg -0.2222659E-02 Delta_ex -0.1370477E-01 Delta_ec 0.2489931E-02 Delta_et -0.2503420E-01 Pxc 0.5557192E+01 Qxc -0.5504077E+01 3,+1 31 3 -1 0.007741 -1.685706 -1.097238 Rho 0.1227734E+00 |GRAD(Rho)| 0.1123064E-15 GRAD(Rho)x -0.1034058E-15 GRAD(Rho)y 0.1538042E-16 GRAD(Rho)z -0.4102943E-16 Laplacian 0.4303464E+00 (-1/4)Del**2(Rho)) -0.1075866E+00 Diamond 0.6851782E+00 Metallicity 0.4856264E+01 Ellipticity 0.8259640E-01 Gb(Abramov) 0.1588026E+00 Vb(Abramov) -0.2100185E+00 Hb(Abramov) -0.5121596E-01 Ex_ueg -0.4506689E-01 Ec_ueg -0.6724151E-02 Delta_ex -0.4401880E-01 Delta_ec 0.1145116E-01 Delta_et -0.1477495E+00 Pxc 0.6702242E+01 Qxc -0.3844046E+01 3,-1 32 3 -1 -1.433590 -2.122637 -0.463156 Rho 0.2283177E+00 |GRAD(Rho)| 0.6414306E-15 GRAD(Rho)x 0.2751976E-15 GRAD(Rho)y 0.3657014E-15 GRAD(Rho)z -0.4494018E-15 Laplacian 0.7958004E+00 (-1/4)Del**2(Rho)) -0.1989501E+00 Diamond 0.2686773E+01 Metallicity 0.7385416E+01 Ellipticity 0.7327869E-02 Gb(Abramov) 0.3775216E+00 Vb(Abramov) -0.5560932E+00 Hb(Abramov) -0.1785715E+00 Ex_ueg -0.1030634E+00 Ec_ueg -0.1363529E-01 Delta_ex -0.9511386E-01 Delta_ec 0.1820749E-01 Delta_et -0.2532215E+00 Pxc 0.7558579E+01 Qxc -0.5223886E+01 3,-1 33 3 -1 -1.211632 -1.776439 -1.910503 Rho 0.2177967E+00 |GRAD(Rho)| 0.5640327E-15 GRAD(Rho)x 0.8304989E-16 GRAD(Rho)y 0.9305165E-16 GRAD(Rho)z 0.5500700E-15 Laplacian 0.8037847E+00 (-1/4)Del**2(Rho)) -0.2009462E+00 Diamond 0.2530817E+01 Metallicity 0.6759153E+01 Ellipticity 0.3925765E-01 Gb(Abramov) 0.3603351E+00 Vb(Abramov) -0.5197241E+00 Hb(Abramov) -0.1593889E+00 Ex_ueg -0.9678027E-01 Ec_ueg -0.1291778E-01 Delta_ex -0.9470428E-01 Delta_ec 0.1827871E-01 Delta_et -0.2521069E+00 Pxc 0.7492018E+01 Qxc -0.5181126E+01 3,-1 34 3 -1 -1.099614 2.330052 -0.488210 Rho 0.2378796E+00 |GRAD(Rho)| 0.8682614E-15 GRAD(Rho)x 0.3605243E-15 GRAD(Rho)y -0.7186634E-15 GRAD(Rho)z -0.3277543E-15 Laplacian 0.8501937E+00 (-1/4)Del**2(Rho)) -0.2125484E+00 Diamond 0.2984088E+01 Metallicity 0.7402138E+01 Ellipticity 0.8586495E-02 Gb(Abramov) 0.4039177E+00 Vb(Abramov) -0.5952870E+00 Hb(Abramov) -0.1913693E+00 Ex_ueg -0.1088582E+00 Ec_ueg -0.1429266E-01 Delta_ex -0.1025322E+00 Delta_ec 0.1891879E-01 Delta_et -0.2623601E+00 Pxc 0.7616374E+01 Qxc -0.5419598E+01 3,-1 35 3 -1 0.259374 -0.622396 2.381325 Rho 0.1553365E+00 |GRAD(Rho)| 0.5822049E-15 GRAD(Rho)x 0.2794327E-15 GRAD(Rho)y -0.5028280E-15 GRAD(Rho)z 0.8968765E-16 Laplacian 0.9312824E+00 (-1/4)Del**2(Rho)) -0.2328206E+00 Diamond 0.2272120E+01 Metallicity 0.3321397E+01 Ellipticity 0.8366799E-01 Gb(Abramov) 0.2840953E+00 Vb(Abramov) -0.3353701E+00 Hb(Abramov) -0.5127474E-01 Ex_ueg -0.6167128E-01 Ec_ueg -0.8785995E-02 Delta_ex -0.1037659E+00 Delta_ec 0.2858301E-01 Delta_et -0.3948291E+00 Pxc 0.7019271E+01 Qxc -0.3630336E+01 3,-1 36 3 -1 2.180784 -0.170914 -1.974180 Rho 0.2277827E+00 |GRAD(Rho)| 0.2333173E-10 GRAD(Rho)x 0.8431655E-11 GRAD(Rho)y -0.8867522E-12 GRAD(Rho)z -0.2173685E-10 Laplacian 0.8549915E+00 (-1/4)Del**2(Rho)) -0.2137479E+00 Diamond 0.2828251E+01 Metallicity 0.6847298E+01 Ellipticity 0.3443268E-01 Gb(Abramov) 0.3864312E+00 Vb(Abramov) -0.5591145E+00 Hb(Abramov) -0.1726833E+00 Ex_ueg -0.1027415E+00 Ec_ueg -0.1359866E-01 Delta_ex -0.1018397E+00 Delta_ec 0.1906312E-01 Delta_et -0.2630155E+00 Pxc 0.7555271E+01 Qxc -0.5342237E+01 3,-1 37 3 -1 2.578647 -0.175714 -0.501768 Rho 0.2378828E+00 |GRAD(Rho)| 0.1924788E-15 GRAD(Rho)x -0.1700029E-15 GRAD(Rho)y 0.8853188E-17 GRAD(Rho)z -0.8982615E-16 Laplacian 0.8502746E+00 (-1/4)Del**2(Rho)) -0.2125686E+00 Diamond 0.2984492E+01 Metallicity 0.7401603E+01 Ellipticity 0.8190219E-02 Gb(Abramov) 0.4039372E+00 Vb(Abramov) -0.5953058E+00 Hb(Abramov) -0.1913686E+00 Ex_ueg -0.1088602E+00 Ec_ueg -0.1429288E-01 Delta_ex -0.1025427E+00 Delta_ec 0.1892119E-01 Delta_et -0.2623966E+00 Pxc 0.7616393E+01 Qxc -0.5419464E+01 3,-1 38 3 -1 -0.956301 1.957997 -1.958519 Rho 0.2279046E+00 |GRAD(Rho)| 0.6257863E-15 GRAD(Rho)x 0.9482703E-16 GRAD(Rho)y -0.1647987E-15 GRAD(Rho)z 0.5962028E-15 Laplacian 0.8540271E+00 (-1/4)Del**2(Rho)) -0.2135068E+00 Diamond 0.2828483E+01 Metallicity 0.6861147E+01 Ellipticity 0.3444824E-01 Gb(Abramov) 0.3864881E+00 Vb(Abramov) -0.5594694E+00 Hb(Abramov) -0.1729813E+00 Ex_ueg -0.1028149E+00 Ec_ueg -0.1360700E-01 Delta_ex -0.1017481E+00 Delta_ec 0.1905498E-01 Delta_et -0.2629773E+00 Pxc 0.7556026E+01 Qxc -0.5339713E+01 3,-1 39 3 -1 0.340400 0.528879 2.398699 Rho 0.1549443E+00 |GRAD(Rho)| 0.2781810E-15 GRAD(Rho)x -0.6291476E-16 GRAD(Rho)y -0.2601832E-15 GRAD(Rho)z 0.7570414E-16 Laplacian 0.9258428E+00 (-1/4)Del**2(Rho)) -0.2314607E+00 Diamond 0.2251443E+01 Metallicity 0.3326864E+01 Ellipticity 0.8283305E-01 Gb(Abramov) 0.2826468E+00 Vb(Abramov) -0.3338330E+00 Hb(Abramov) -0.5118614E-01 Ex_ueg -0.6146375E-01 Ec_ueg -0.8760765E-02 Delta_ex -0.1030929E+00 Delta_ec 0.2842305E-01 Delta_et -0.3924244E+00 Pxc 0.7015797E+01 Qxc -0.3627088E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 18 23 29 38 34 20 31 32 33 22 26 36 37 28 21 35 25 39 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 1.960179 1.994323 1.975764 1.973882 1.763585 1.747128 2.087085 1.992056 1.736880 1.754822 2.091057 1.961426 1.763749 1.747111 2.086976 2.391046 1.602099 1.602212 1.603258 1.960518 1.994841 1.976164 1.974279 1.763351 1.747166 2.087630 1.992569 1.736924 1.754914 2.091765 1.961765 1.763495 1.747150 2.087534 2.391073 1.602122 1.602235 1.603280 23 23 23 23 21 21 25 23 21 21 24 23 21 21 25 27 19 19 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O W Mo O W O O O O O O O Si O O O -0.9333 -0.9673 2.2735 2.1092 -0.9350 2.2756 -0.7468 -0.8261 -0.8189 -0.8257 -0.8185 -0.7467 -1.1047 1.4375 -1.1249 -1.1235 -1.1243 1.9456 1.9431 2.1362 2.0166 1.9455 2.1352 1.9726 1.9555 1.9596 1.9555 1.9595 1.9670 1.9433 2.5970 1.8931 1.8932 1.8929 4.9566 4.9906 6.1450 6.1475 4.9583 6.1441 4.7419 4.8387 4.8249 4.8383 4.8245 4.7501 5.1165 7.4018 5.2104 5.2089 5.2101 0.0312 0.0336 3.4192 3.7267 0.0312 3.4190 0.0322 0.0319 0.0344 0.0319 0.0344 0.0296 0.0450 0.5638 0.0214 0.0214 0.0213 0.0000 0.0000 14.0261 0.0000 0.0000 14.0262 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 O O W Mo O W O O O O O O O Si O O O -1.074637 -0.971087 2.377224 3.055458 -1.076230 2.377119 -1.046286 -0.897643 -0.876593 -0.897571 -0.876840 -1.049888 -1.119970 1.628709 -1.184580 -1.183280 -1.183905 -0.909087 -0.828056 1.909464 2.305174 -0.911603 1.908493 -0.802266 -0.798385 -0.735031 -0.798375 -0.734576 -0.844987 -0.644918 1.435973 -1.186393 -1.185056 -1.180370 -0.937878 -0.866344 1.916148 2.303845 -0.945994 1.926161 -0.774448 -0.793923 -0.708599 -0.795507 -0.703188 -0.837334 -0.620246 0.991814 -1.051587 -1.052087 -1.050832 -0.42815558 -0.85783384 -10.45714192 10.50100059 17.12749391 2.17382306 1.84165056 18.94332884 2.19653573 -36.07082275 -107.7159 130.2769 -9.1445 -136.9119 -27.2119 -150.7073 Apr15-2024 10:56:26 Nodes: 1 Procs: 1 Apr15-2024 10:56:27 Nodes: 1 Procs: 1 0 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Apr15-2024 10:56:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 10:56:30 Nodes: 1 Procs: 1 Apr15-2024 10:56:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 10:56:32 Nodes: 1 Procs: 1 Apr15-2024 10:56:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 10:56:34 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -5.23663220 -5.43831522 -5.42972356 -5.51123894 -5.51988352 -5.52317893 -5.52698321 -5.53102561 -5.53303644 -5.53363236 -5.53439123 -5.53545198 -5.53582337 -5.53619712 -5.53646889 -5.53668221 -5.53681464 -5.53698235 -5.53714197 -5.53727121 -5.53741046 -5.53756683 -5.53770060 -5.53782862 -5.53807856 -5.53814581 -5.53826498 -5.53828372 -5.53834246 -5.53839223 GEOMETRY CONVERGED