ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 10:11:03 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.01 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 Apr24-2024 10:11:03 Nodes: 1 Procs: 1 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 10:11:04 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 0.04 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 Apr24-2024 10:11:03 Nodes: 1 Procs: 1 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 0 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 Apr24-2024 10:11:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 10:11:06 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.26 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 Apr24-2024 10:11:03 Nodes: 1 Procs: 1 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 0 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 Apr24-2024 10:11:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 10:11:06 Nodes: 1 Procs: 1 Apr24-2024 10:11:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 10:11:08 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 0.48 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 Apr24-2024 10:11:03 Nodes: 1 Procs: 1 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 0 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 Apr24-2024 10:11:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 10:11:06 Nodes: 1 Procs: 1 Apr24-2024 10:11:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 10:11:08 Nodes: 1 Procs: 1 Apr24-2024 10:11:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 10:11:09 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 611.7977000000001 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454.905037 15.603662 418.900200 420.927986 -74.427 178.595 -0.003 0.005 -0.002 0.035 0.02426314 20.100698 1.000000 298.150000 7162.3744 8100.6093 8484.0755 1 NOSYM 298.15 45.136 34.553 65.445 145.133 0.889 0.889 36.449 38.226 2.981 2.981 59.743 65.705 611.7977000000001 AuxInfo=1/0/N:3;6;15,16,17,14;1;2;5;7;8;9;10;11;12;13;4/E:;;(1,2,3);;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.3;;;;;;;;;;;/rA:17nOOMoWOMoO1O1O1O1O1O1O3Si3O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0864,.1412,-1.1369;1.181,1.7211,-1.1085;-.7969,1.6526,-1.0105;-1.036,-1.5139,-1.0476;.8887,-1.8884,-1.168;1.8359,-.1426,-1.0339;-1.8152,-2.6745,.0024;2.441,-.174,-2.6828;3.2185,-.2667,.0131;-1.046,2.1919,-2.6634;-1.4119,2.9077,.024;-1.3959,-2.0202,-2.6995;-.0023,-.0193,-.0085;.0068,.0192,2.211;.7321,-1.4001,2.4052;-1.5877,.106,2.3822;.8742,1.3599,2.3785;/R:/0/N:3,6,10,11,8,9,7,12,2,1,5,13,4;15,16,17,14/E:(1,2)(3,4,5,6)(7,8)(10,11);(1,2,3)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,12.3;1.1,2.1,3.1,4.3 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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 -6.288 -6.266 -6.044 -6.024 -5.384 -4.758 -4.757 -4.264 -4.252 -3.439 -2.986 -2.440 -2.365 -2.309 -1.771 -1.541 -1.503 -1.280 -0.766 -0.677 A A A A A A A A A A A A A A A A A A A A 0.00000000032613 0.00015253364911 0.00009433526485 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 42 42 74 14 -2.086433 0.141191 -1.136896 1.181001 1.721134 -1.108503 0.888666 -1.888425 -1.168000 -1.815223 -2.674470 0.002404 2.441027 -0.174019 -2.682782 3.218522 -0.266678 0.013071 -1.045986 2.191923 -2.663393 -1.411878 2.907739 0.023979 -1.395908 -2.020184 -2.699466 -0.002304 -0.019255 -0.008538 0.732074 -1.400074 2.405222 -1.587653 0.106046 2.382248 0.874161 1.359939 2.378495 -0.796897 1.652600 -1.010451 1.835918 -0.142639 -1.033879 -1.036006 -1.513919 -1.047596 0.006818 0.019192 2.210985 1 3 -3 -2.086433 0.141191 -1.136896 Rho 0.3190234E+03 3,-3 2 3 -3 1.181001 1.721134 -1.108503 Rho 0.3190811E+03 3,-3 3 3 -3 0.888666 -1.888425 -1.168000 Rho 0.3190222E+03 3,-3 4 3 -3 -1.815223 -2.674470 0.002404 Rho 0.3192855E+03 3,-3 5 3 -3 2.441027 -0.174019 -2.682782 Rho 0.3193743E+03 3,-3 6 3 -3 3.218522 -0.266678 0.013071 Rho 0.3194161E+03 3,-3 7 3 -3 -1.045986 2.191923 -2.663393 Rho 0.3193772E+03 3,-3 8 3 -3 -1.411878 2.907739 0.023979 Rho 0.3194155E+03 3,-3 9 3 -3 -1.395908 -2.020184 -2.699466 Rho 0.3192457E+03 3,-3 10 3 -3 -0.002304 -0.019255 -0.008538 Rho 0.3190974E+03 3,-3 11 3 -3 0.732074 -1.400074 2.405222 Rho 0.3188156E+03 3,-3 12 3 -3 -1.587653 0.106046 2.382248 Rho 0.3188172E+03 3,-3 13 3 -3 0.874161 1.359939 2.378495 Rho 0.3188142E+03 3,-3 14 3 -3 -0.796897 1.652600 -1.010451 Rho 0.1240646E+06 3,-3 15 3 -3 1.835918 -0.142639 -1.033879 Rho 0.1240646E+06 3,-3 16 3 -3 -1.036006 -1.513919 -1.047596 Rho 0.4361415E+07 3,-3 17 3 -3 0.006818 0.019192 2.210985 Rho 0.1943756E+04 3,-3 18 3 +1 -0.970513 0.184897 -0.680274 Rho 0.4450905E-01 |GRAD(Rho)| 0.2050482E-15 GRAD(Rho)x -0.1676967E-15 GRAD(Rho)y 0.5679985E-16 GRAD(Rho)z -0.1034231E-15 Laplacian 0.1834920E+00 (-1/4)Del**2(Rho)) -0.4587300E-01 Diamond 0.4360047E-01 Metallicity 0.2099310E+01 Ellipticity -0.3370139E+01 Gb(Abramov) 0.4663227E-01 Vb(Abramov) -0.4739155E-01 Hb(Abramov) -0.7592727E-03 Ex_ueg -0.1164974E-01 Ec_ueg -0.2113681E-02 Delta_ex -0.1286713E-01 Delta_ec 0.2253976E-02 Delta_et -0.2243598E-01 Pxc 0.5511587E+01 Qxc -0.5708640E+01 3,+1 19 3 -1 -0.000251 0.001309 1.265389 Rho 0.3790099E-01 |GRAD(Rho)| 0.7375428E-12 GRAD(Rho)x -0.2399811E-12 GRAD(Rho)y 0.4545614E-12 GRAD(Rho)z -0.5289162E-12 Laplacian 0.5687361E-01 (-1/4)Del**2(Rho)) -0.1421840E-01 Diamond 0.1217996E-01 Metallicity 0.5181473E+01 Ellipticity 0.2832688E-01 Gb(Abramov) 0.2175765E-01 Vb(Abramov) -0.2929689E-01 Hb(Abramov) -0.7539244E-02 Ex_ueg -0.9402697E-02 Ec_ueg -0.1757904E-02 Delta_ex -0.3894991E-02 Delta_ec 0.8514446E-03 Delta_et -0.8271989E-02 Pxc 0.5348811E+01 Qxc -0.4574568E+01 3,-1 20 3 -1 -0.658165 0.055330 2.278571 Rho 0.1543819E+00 |GRAD(Rho)| 0.4798168E-15 GRAD(Rho)x 0.4755650E-15 GRAD(Rho)y -0.1949182E-16 GRAD(Rho)z -0.6068109E-16 Laplacian 0.9135211E+00 (-1/4)Del**2(Rho)) -0.2283803E+00 Diamond 0.2216038E+01 Metallicity 0.3351365E+01 Ellipticity 0.6947488E-01 Gb(Abramov) 0.2798178E+00 Vb(Abramov) -0.3312553E+00 Hb(Abramov) -0.5143753E-01 Ex_ueg -0.6116648E-01 Ec_ueg -0.8724605E-02 Delta_ex -0.1016742E+00 Delta_ec 0.2814072E-01 Delta_et -0.3884181E+00 Pxc 0.7010802E+01 Qxc -0.3613061E+01 3,-1 21 3 -1 -1.461459 0.848362 -1.071022 Rho 0.1230620E+00 |GRAD(Rho)| 0.6593283E-14 GRAD(Rho)x 0.3962298E-14 GRAD(Rho)y 0.5267196E-14 GRAD(Rho)z 0.1679802E-15 Laplacian 0.4325086E+00 (-1/4)Del**2(Rho)) -0.1081271E+00 Diamond 0.6899370E+00 Metallicity 0.4850928E+01 Ellipticity 0.8072612E-01 Gb(Abramov) 0.1595043E+00 Vb(Abramov) -0.2108814E+00 Hb(Abramov) -0.5137711E-01 Ex_ueg -0.4520816E-01 Ec_ueg -0.6742116E-02 Delta_ex -0.4425665E-01 Delta_ec 0.1148777E-01 Delta_et -0.1482561E+00 Pxc 0.6705337E+01 Qxc -0.3852502E+01 3,-1 22 3 -1 -0.382160 0.779150 -0.495365 Rho 0.9589908E-01 |GRAD(Rho)| 0.1269690E-13 GRAD(Rho)x -0.4903623E-14 GRAD(Rho)y 0.1060232E-13 GRAD(Rho)z -0.4975587E-14 Laplacian 0.3423545E+00 (-1/4)Del**2(Rho)) -0.8558864E-01 Diamond 0.3988799E+00 Metallicity 0.4044155E+01 Ellipticity 0.7682036E-01 Gb(Abramov) 0.1147480E+00 Vb(Abramov) -0.1439075E+00 Hb(Abramov) -0.2915941E-01 Ex_ueg -0.3241935E-01 Ec_ueg -0.5077310E-02 Delta_ex -0.3293327E-01 Delta_ec 0.9443001E-02 Delta_et -0.1160998E+00 Pxc 0.6385144E+01 Qxc -0.3487585E+01 3,-1 23 3 +1 0.555236 0.805932 -0.656396 Rho 0.4366859E-01 |GRAD(Rho)| 0.3752334E-16 GRAD(Rho)x 0.1729523E-17 GRAD(Rho)y 0.3613031E-16 GRAD(Rho)z -0.9980519E-17 Laplacian 0.1826914E+00 (-1/4)Del**2(Rho)) -0.4567284E-01 Diamond 0.4694363E-01 Metallicity 0.2042570E+01 Ellipticity -0.7160749E+01 Gb(Abramov) 0.4599689E-01 Vb(Abramov) -0.4632094E-01 Hb(Abramov) -0.3240523E-03 Ex_ueg -0.1135736E-01 Ec_ueg -0.2068008E-02 Delta_ex -0.1298235E-01 Delta_ec 0.2674539E-02 Delta_et -0.2672273E-01 Pxc 0.5491932E+01 Qxc -0.4854051E+01 3,+1 24 3 -1 0.242682 1.672893 -1.056269 Rho 0.1261715E+00 |GRAD(Rho)| 0.7097221E-16 GRAD(Rho)x -0.6867066E-16 GRAD(Rho)y 0.9072146E-17 GRAD(Rho)z -0.1546259E-16 Laplacian 0.4409245E+00 (-1/4)Del**2(Rho)) -0.1102311E+00 Diamond 0.7279150E+00 Metallicity 0.4960411E+01 Ellipticity 0.8219143E-01 Gb(Abramov) 0.1646194E+00 Vb(Abramov) -0.2190076E+00 Hb(Abramov) -0.5438824E-01 Ex_ueg -0.4673763E-01 Ec_ueg -0.6936086E-02 Delta_ex -0.4542796E-01 Delta_ec 0.1171271E-01 Delta_et -0.1519205E+00 Pxc 0.6738330E+01 Qxc -0.3878520E+01 3,-1 25 3 -1 -0.013757 -1.698824 -1.105779 Rho 0.1389383E+00 |GRAD(Rho)| 0.3235076E-14 GRAD(Rho)x 0.3233958E-14 GRAD(Rho)y 0.6404586E-16 GRAD(Rho)z 0.5593551E-16 Laplacian 0.4978250E+00 (-1/4)Del**2(Rho)) -0.1244563E+00 Diamond 0.9293608E+00 Metallicity 0.5159087E+01 Ellipticity 0.7945361E-01 Gb(Abramov) 0.1899843E+00 Vb(Abramov) -0.2555123E+00 Hb(Abramov) -0.6552802E-01 Ex_ueg -0.5314725E-01 Ec_ueg -0.7739208E-02 Delta_ex -0.5257102E-01 Delta_ec 0.1305233E-01 Delta_et -0.1721991E+00 Pxc 0.6867273E+01 Qxc -0.4027713E+01 3,-1 26 3 -1 -0.493803 -0.729670 -0.506868 Rho 0.1029715E+00 |GRAD(Rho)| 0.2181308E-16 GRAD(Rho)x -0.1459946E-16 GRAD(Rho)y -0.1618172E-16 GRAD(Rho)z 0.9046312E-18 Laplacian 0.3825909E+00 (-1/4)Del**2(Rho)) -0.9564772E-01 Diamond 0.4870188E+00 Metallicity 0.4074494E+01 Ellipticity 0.7629838E-01 Gb(Abramov) 0.1287178E+00 Vb(Abramov) -0.1617879E+00 Hb(Abramov) -0.3307010E-01 Ex_ueg -0.3564576E-01 Ec_ueg -0.5505404E-02 Delta_ex -0.3744267E-01 Delta_ec 0.1042560E-01 Delta_et -0.1300320E+00 Pxc 0.6474684E+01 Qxc -0.3591415E+01 3,-1 27 3 -1 1.477031 0.831511 -1.067385 Rho 0.1275752E+00 |GRAD(Rho)| 0.1742769E-15 GRAD(Rho)x 0.7414249E-16 GRAD(Rho)y -0.1556372E-15 GRAD(Rho)z 0.2554186E-16 Laplacian 0.4458841E+00 (-1/4)Del**2(Rho)) -0.1114710E+00 Diamond 0.7461661E+00 Metallicity 0.4996530E+01 Ellipticity 0.8402350E-01 Gb(Abramov) 0.1671420E+00 Vb(Abramov) -0.2228131E+00 Hb(Abramov) -0.5567104E-01 Ex_ueg -0.4743223E-01 Ec_ueg -0.7023864E-02 Delta_ex -0.4606373E-01 Delta_ec 0.1181810E-01 Delta_et -0.1535790E+00 Pxc 0.6753010E+01 Qxc -0.3897728E+01 3,-1 28 3 -1 -1.227849 -1.783684 -1.941695 Rho 0.2272360E+00 |GRAD(Rho)| 0.5154995E-15 GRAD(Rho)x 0.3076424E-17 GRAD(Rho)y 0.1348476E-15 GRAD(Rho)z 0.4975404E-15 Laplacian 0.8496592E+00 (-1/4)Del**2(Rho)) -0.2124148E+00 Diamond 0.2806496E+01 Metallicity 0.6862729E+01 Ellipticity 0.3249991E-01 Gb(Abramov) 0.3845674E+00 Vb(Abramov) -0.5567200E+00 Hb(Abramov) -0.1721526E+00 Ex_ueg -0.1024129E+00 Ec_ueg -0.1356124E-01 Delta_ex -0.1011643E+00 Delta_ec 0.1899831E-01 Delta_et -0.2622620E+00 Pxc 0.7551882E+01 Qxc -0.5324908E+01 3,-1 29 3 +1 0.535504 -0.836815 -0.694627 Rho 0.4448227E-01 |GRAD(Rho)| 0.1254534E-15 GRAD(Rho)x 0.8913144E-16 GRAD(Rho)y 0.3060320E-17 GRAD(Rho)z -0.8823139E-16 Laplacian 0.1838166E+00 (-1/4)Del**2(Rho)) -0.4595414E-01 Diamond 0.4374010E-01 Metallicity 0.2093502E+01 Ellipticity -0.3365025E+01 Gb(Abramov) 0.4667028E-01 Vb(Abramov) -0.4738641E-01 Hb(Abramov) -0.7161355E-03 Ex_ueg -0.1164039E-01 Ec_ueg -0.2112224E-02 Delta_ex -0.1289266E-01 Delta_ec 0.2266871E-02 Delta_et -0.2256621E-01 Pxc 0.5510965E+01 Qxc -0.5687427E+01 3,+1 30 3 -1 0.309240 -0.572859 2.288133 Rho 0.1544860E+00 |GRAD(Rho)| 0.2160619E-15 GRAD(Rho)x -0.1540385E-15 GRAD(Rho)y 0.5969577E-16 GRAD(Rho)z -0.1392527E-15 Laplacian 0.9149774E+00 (-1/4)Del**2(Rho)) -0.2287444E+00 Diamond 0.2222015E+01 Metallicity 0.3349794E+01 Ellipticity 0.6907022E-01 Gb(Abramov) 0.2802040E+00 Vb(Abramov) -0.3316636E+00 Hb(Abramov) -0.5145964E-01 Ex_ueg -0.6122151E-01 Ec_ueg -0.8731300E-02 Delta_ex -0.1018587E+00 Delta_ec 0.2819228E-01 Delta_et -0.3891983E+00 Pxc 0.7011728E+01 Qxc -0.3612999E+01 3,-1 31 3 -1 0.875578 -0.078279 -0.507028 Rho 0.9498644E-01 |GRAD(Rho)| 0.1997217E-15 GRAD(Rho)x 0.1899488E-15 GRAD(Rho)y -0.5013800E-17 GRAD(Rho)z -0.6150645E-16 Laplacian 0.3404908E+00 (-1/4)Del**2(Rho)) -0.8512271E-01 Diamond 0.3918297E+00 Metallicity 0.4002000E+01 Ellipticity 0.7590926E-01 Gb(Abramov) 0.1135253E+00 Vb(Abramov) -0.1419279E+00 Hb(Abramov) -0.2840261E-01 Ex_ueg -0.3200864E-01 Ec_ueg -0.5022362E-02 Delta_ex -0.3267528E-01 Delta_ec 0.9400684E-02 Delta_et -0.1153453E+00 Pxc 0.6373224E+01 Qxc -0.3475840E+01 3,-1 32 3 -1 -0.927790 1.936151 -1.895762 Rho 0.2169435E+00 |GRAD(Rho)| 0.6372981E-15 GRAD(Rho)x 0.1126351E-15 GRAD(Rho)y -0.1709516E-15 GRAD(Rho)z 0.6035211E-15 Laplacian 0.7987733E+00 (-1/4)Del**2(Rho)) -0.1996933E+00 Diamond 0.2503222E+01 Metallicity 0.6757212E+01 Ellipticity 0.3706742E-01 Gb(Abramov) 0.3580239E+00 Vb(Abramov) -0.5163545E+00 Hb(Abramov) -0.1583306E+00 Ex_ueg -0.9627511E-01 Ec_ueg -0.1285987E-01 Delta_ex -0.9401867E-01 Delta_ec 0.1818527E-01 Delta_et -0.2507605E+00 Pxc 0.7486478E+01 Qxc -0.5170045E+01 3,-1 33 3 -1 1.324185 -1.051457 -1.098211 Rho 0.1230803E+00 |GRAD(Rho)| 0.1947023E-15 GRAD(Rho)x 0.1838061E-15 GRAD(Rho)y 0.5479287E-16 GRAD(Rho)z 0.3349676E-16 Laplacian 0.4323594E+00 (-1/4)Del**2(Rho)) -0.1080898E+00 Diamond 0.6898575E+00 Metallicity 0.4853809E+01 Ellipticity 0.8130048E-01 Gb(Abramov) 0.1595011E+00 Vb(Abramov) -0.2109124E+00 Hb(Abramov) -0.5141130E-01 Ex_ueg -0.4521716E-01 Ec_ueg -0.6743260E-02 Delta_ex -0.4424341E-01 Delta_ec 0.1148420E-01 Delta_et -0.1482153E+00 Pxc 0.6705534E+01 Qxc -0.3852545E+01 3,-1 34 3 -1 -1.580996 -0.629691 -1.089575 Rho 0.1396415E+00 |GRAD(Rho)| 0.3847916E-15 GRAD(Rho)x -0.1902097E-15 GRAD(Rho)y 0.3344086E-15 GRAD(Rho)z 0.7463207E-17 Laplacian 0.5008032E+00 (-1/4)Del**2(Rho)) -0.1252008E+00 Diamond 0.9407719E+00 Metallicity 0.5171742E+01 Ellipticity 0.7912871E-01 Gb(Abramov) 0.1913849E+00 Vb(Abramov) -0.2575690E+00 Hb(Abramov) -0.6618411E-01 Ex_ueg -0.5350623E-01 Ec_ueg -0.7783754E-02 Delta_ex -0.5295215E-01 Delta_ec 0.1311760E-01 Delta_et -0.1732020E+00 Pxc 0.6874091E+01 Qxc -0.4036726E+01 3,-1 35 3 -1 -1.458602 -2.143265 -0.479417 Rho 0.2371267E+00 |GRAD(Rho)| 0.3094072E-13 GRAD(Rho)x 0.9826341E-14 GRAD(Rho)y 0.1460431E-13 GRAD(Rho)z -0.2544574E-13 Laplacian 0.8481330E+00 (-1/4)Del**2(Rho)) -0.2120332E+00 Diamond 0.2966145E+01 Metallicity 0.7381023E+01 Ellipticity 0.8070114E-02 Gb(Abramov) 0.4021925E+00 Vb(Abramov) -0.5923518E+00 Hb(Abramov) -0.1901593E+00 Ex_ueg -0.1083991E+00 Ec_ueg -0.1424071E-01 Delta_ex -0.1022026E+00 Delta_ec 0.1889659E-01 Delta_et -0.2620462E+00 Pxc 0.7611913E+01 Qxc -0.5408520E+01 3,-1 36 3 -1 2.577162 -0.209104 -0.473419 Rho 0.2272215E+00 |GRAD(Rho)| 0.1312723E-13 GRAD(Rho)x 0.5436732E-15 GRAD(Rho)y -0.1764810E-15 GRAD(Rho)z 0.1311478E-13 Laplacian 0.7926730E+00 (-1/4)Del**2(Rho)) -0.1981683E+00 Diamond 0.2659789E+01 Metallicity 0.7355319E+01 Ellipticity 0.5366651E-02 Gb(Abramov) 0.3750440E+00 Vb(Abramov) -0.5519197E+00 Hb(Abramov) -0.1768757E+00 Ex_ueg -0.1024042E+00 Ec_ueg -0.1356025E-01 Delta_ex -0.9461659E-01 Delta_ec 0.1815098E-01 Delta_et -0.2523271E+00 Pxc 0.7551792E+01 Qxc -0.5212755E+01 3,-1 37 3 -1 -1.126498 2.325448 -0.456558 Rho 0.2271684E+00 |GRAD(Rho)| 0.2719686E-15 GRAD(Rho)x -0.6600081E-16 GRAD(Rho)y 0.1068481E-15 GRAD(Rho)z 0.2412350E-15 Laplacian 0.7923337E+00 (-1/4)Del**2(Rho)) -0.1980834E+00 Diamond 0.2658202E+01 Metallicity 0.7355603E+01 Ellipticity 0.6301668E-02 Gb(Abramov) 0.3748928E+00 Vb(Abramov) -0.5517021E+00 Hb(Abramov) -0.1768094E+00 Ex_ueg -0.1023723E+00 Ec_ueg -0.1355661E-01 Delta_ex -0.9457207E-01 Delta_ec 0.1814747E-01 Delta_et -0.2522874E+00 Pxc 0.7551463E+01 Qxc -0.5211308E+01 3,-1 38 3 -1 0.368651 0.578359 2.276635 Rho 0.1545199E+00 |GRAD(Rho)| 0.5708151E-15 GRAD(Rho)x -0.2521993E-15 GRAD(Rho)y -0.5085891E-15 GRAD(Rho)z -0.5968746E-16 Laplacian 0.9155568E+00 (-1/4)Del**2(Rho)) -0.2288892E+00 Diamond 0.2222317E+01 Metallicity 0.3348899E+01 Ellipticity 0.7155067E-01 Gb(Abramov) 0.2803472E+00 Vb(Abramov) -0.3318053E+00 Hb(Abramov) -0.5145805E-01 Ex_ueg -0.6123941E-01 Ec_ueg -0.8733479E-02 Delta_ex -0.1019122E+00 Delta_ec 0.2817982E-01 Delta_et -0.3889846E+00 Pxc 0.7012030E+01 Qxc -0.3616498E+01 3,-1 39 3 -1 2.154058 -0.159102 -1.916975 Rho 0.2167327E+00 |GRAD(Rho)| 0.2132354E-15 GRAD(Rho)x 0.1242225E-15 GRAD(Rho)y -0.1367111E-17 GRAD(Rho)z 0.1733097E-15 Laplacian 0.8006552E+00 (-1/4)Del**2(Rho)) -0.2001638E+00 Diamond 0.2503709E+01 Metallicity 0.6730412E+01 Ellipticity 0.3693582E-01 Gb(Abramov) 0.3579733E+00 Vb(Abramov) -0.5157829E+00 Hb(Abramov) -0.1578095E+00 Ex_ueg -0.9615036E-01 Ec_ueg -0.1284556E-01 Delta_ex -0.9420142E-01 Delta_ec 0.1820616E-01 Delta_et -0.2509294E+00 Pxc 0.7485105E+01 Qxc -0.5174151E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 34 24 27 32 37 22 25 35 28 26 33 39 36 31 19 30 20 38 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 1.990792 1.962335 1.981512 1.976901 1.756454 1.738856 2.104830 1.964462 1.748302 1.764797 2.093371 1.990740 1.756708 1.738701 2.108462 2.219874 1.605628 1.605993 1.605598 1.991309 1.962693 1.981978 1.977358 1.756544 1.738901 2.105472 1.964831 1.748342 1.764851 2.093881 1.991260 1.756800 1.738748 2.109140 2.219918 1.605653 1.606018 1.605627 23 23 23 23 21 21 25 23 21 22 25 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 Mo W O Mo O O O O O O O Si O O O -0.9362 -0.9141 2.1046 2.2637 -0.9374 2.1075 -0.8225 -0.7545 -0.7516 -0.7518 -0.7517 -0.8288 -1.1052 1.4495 -1.1237 -1.1222 -1.1255 1.9452 1.9472 1.9916 2.1391 1.9451 1.9900 1.9591 1.9664 1.9710 1.9666 1.9710 1.9552 1.9406 2.5752 1.8934 1.8936 1.8935 4.9598 4.9382 6.1611 6.1464 4.9612 6.1602 4.8292 4.7588 4.7486 4.7557 4.7488 4.8419 5.1211 7.4016 5.2093 5.2076 5.2110 0.0312 0.0287 3.7427 3.4247 0.0311 3.7424 0.0342 0.0294 0.0320 0.0295 0.0319 0.0318 0.0435 0.5738 0.0209 0.0210 0.0210 0.0000 0.0000 0.0000 14.0261 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 O O Mo W O Mo O O O O O O O Si O O O -1.079379 -1.192283 3.051164 2.372926 -1.080563 3.051656 -0.882076 -1.056441 -1.052155 -1.054154 -1.053160 -0.901116 -1.200501 1.639739 -1.187433 -1.186287 -1.189937 -0.911149 -0.993989 2.301540 1.906702 -0.912979 2.300980 -0.735484 -0.851679 -0.805741 -0.848889 -0.806379 -0.800342 -0.703507 1.434604 -1.188681 -1.188324 -1.196683 -0.953522 -1.043097 2.303002 1.908622 -0.962392 2.314027 -0.694155 -0.838635 -0.777546 -0.838542 -0.771948 -0.795096 -0.652738 1.022416 -1.071796 -1.075640 -1.072961 0.57058469 0.80125044 -10.47817341 10.52424283 17.54673173 -1.93883896 -1.24748875 16.10929451 -2.22750774 -33.65602624 -101.9901 129.7484 -17.4814 -132.1254 -27.3734 -149.2219 Apr24-2024 10:11:03 Nodes: 1 Procs: 1 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 0 Apr24-2024 10:11:04 Nodes: 1 Procs: 1 Apr24-2024 10:11:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 10:11:06 Nodes: 1 Procs: 1 Apr24-2024 10:11:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 10:11:08 Nodes: 1 Procs: 1 Apr24-2024 10:11:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 10:11:09 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -5.19545974 -5.38547952 -5.25442720 -5.43461574 -5.46536944 -5.47126124 -5.47308993 -5.47520643 -5.47835183 -5.48034340 -5.48074770 -5.48177906 -5.48228575 -5.48256118 -5.48275142 -5.48295988 -5.48307349 -5.48321398 -5.48324422 -5.48325371 -5.48325199 -5.48328340 -5.48338592 -5.48351015 -5.48363343 -5.48369996 -5.48383812 -5.48399234 -5.48380452 GEOMETRY CONVERGED