ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:44:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 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 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:44:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 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 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 0 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:44:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 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 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 0 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:44:38 Hydrogen (TZP) 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 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 0 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Apr15-2024 11:44:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:44:41 Hydrogen (TZP) 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 0.74 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 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 0 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Apr15-2024 11:44:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 11:44:41 Nodes: 1 Procs: 1 Apr15-2024 11:44:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:44:42 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.8812,.2219,-1.5432;1.1328,1.5182,-1.5432;-.748,1.747,-1.1901;-1.139,-1.5213,-1.1901;.7484,-1.7401,-1.5432;1.887,-.2257,-1.1901;-1.8302,-2.4234,.4799;3.2108,-.3746,-2.7085;3.0138,-.3733,.4799;-1.281,2.968,-2.7085;-1.1836,2.7967,.4799;-1.9299,-2.5933,-2.7085;0,0,.1819;0,0,1.9419;1.3075,-1.0153,2.5396;-1.533,-.6247,2.5396;.2255,1.64,2.5396;.2665,2.2481,1.7978;/R:/0/N:4,7,12,8,9,10,11,5,1,2,6,3;17,13,15,16,14/E:(2,3)(4,5,6,7)(8,9)(11,12);(2,3,4)/CRV:2.1,3.1,4.1,5.1,6.1,7.1;2.1,3.1,4.1 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 11:44:41 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr15-2024 11:44:39 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Apr15-2024 11:44:38 1 1 Molybdenum TZP 3d t21.Si ADF 2019 Apr15-2024 11:44:37 1 1 Silicon TZP 1s t21.H ADF 2019 Apr15-2024 11:44:36 1 1 Hydrogen TZP 1 1 -5.29051905 0.23463351 0.00100000 F 0.10327871 0.00066667 F 0.23463351 0.10327871 0.15689044 0.01000000 F 0.06243412 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.8749,.2326,-1.5175;1.1284,1.5244,-1.53;-.7427,1.7374,-1.1644;-1.1215,-1.5189,-1.1681;.7718,-1.7357,-1.5314;1.8856,-.2165,-1.1815;-1.7524,-2.348,.3788;3.0803,-.3379,-2.6093;2.9547,-.3419,.323;-1.2344,2.8504,-2.5732;-1.138,2.7327,.3533;-1.854,-2.502,-2.5937;.0126,-.0038,.2034;-.0071,-.0434,1.9657;1.2084,-1.0365,2.5437;-1.521,-.5137,2.5185;.2647,1.5758,2.5003;.2059,2.1932,1.7369;/R:/0/N:4,7,12,8,9,10,11,5,1,2,6,3;17,13,15,16,14/E:(2,3)(4,5,6,7)(8,9)(11,12);(2,3,4)/CRV:2.1,3.1,4.1,5.1,6.1,7.1;2.1,3.1,4.1 2 2 -5.50585920 0.15658466 0.00100000 F 0.06777874 0.00066667 F 0.15658466 0.06777874 0.29856592 0.01000000 F 0.12505693 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.8935,.2333,-1.4469;1.1251,1.5539,-1.4764;-.7454,1.7155,-1.0812;-1.0873,-1.5261,-1.1219;.819,-1.7491,-1.5054;1.8846,-.198,-1.144;-1.6019,-2.2752,.1354;2.8457,-.2678,-2.4096;2.8527,-.2895,.056;-1.1628,2.6461,-2.2916;-1.0728,2.5779,.1962;-1.6908,-2.3204,-2.3733;.0285,-.0242,.2435;-.0542,-.1116,2.0192;1.0189,-1.0794,2.5253;-1.5471,-.2151,2.4366;.4301,1.4977,2.3041;.1177,2.0801,1.5886;/R:/0/N:4,7,12,8,9,10,11,5,1,2,6,3;17,13,15,16,14/E:(2,3)(4,5,6,7)(8,9)(11,12);(2,3,4)/CRV:2.1,3.1,4.1,5.1,6.1,7.1;2.1,3.1,4.1 3 3 -5.37039932 0.61779085 0.00100000 F 0.20859380 0.00066667 F 0.61779085 0.20859380 0.09357663 0.01000000 F 0.03814756 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9048,.2252,-1.452;1.1244,1.5603,-1.4888;-.7511,1.7129,-1.0891;-1.0859,-1.5313,-1.1233;.8221,-1.759,-1.5093;1.8839,-.1958,-1.151;-1.6341,-2.3374,.2165;2.8983,-.2691,-2.5029;2.9463,-.2879,.1437;-1.1978,2.6995,-2.3846;-1.1016,2.6439,.2717;-1.7176,-2.3645,-2.4388;.0284,-.0238,.2368;-.0629,-.1146,2.0161;1.0168,-1.115,2.5273;-1.5804,-.176,2.4288;.4632,1.4881,2.3177;.1192,2.0927,1.6358;/R:/0/N:4,7,12,8,9,10,11,5,1,2,6,3;17,13,15,16,14/E:(2,3)(4,5,6,7)(8,9)(11,12);(2,3,4)/CRV:2.1,3.1,4.1,5.1,6.1,7.1;2.1,3.1,4.1 4 4 -5.55930975 0.15553767 0.00100000 F 0.05974692 0.00066667 F 0.15553767 0.05974692 0.29708533 0.01000000 F 0.06291611 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2-1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1OSiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4;s13;s14;s14;s14;s17;/rC:-1.9186,.1978,-1.4789;1.1122,1.5701,-1.5312;-.7724,1.7065,-1.1464;-1.0725,-1.5414,-1.1165;.8397,-1.7652,-1.4902;1.8828,-.1774,-1.1603;-1.6373,-2.3672,.256;2.9087,-.2675,-2.5472;2.9576,-.238,.1462;-1.233,2.6767,-2.4957;-1.1482,2.6889,.2138;-1.7084,-2.4196,-2.4639;.0231,.0066,.2009;-.0739,-.0828,1.9948;.9181,-1.2258,2.4802;-1.6151,-.1052,2.4186;.6159,1.438,2.4418;.1875,2.1536,1.9329;/R:/0/N:4,7,12,17,15,16,8,9,10,11,13,5,1,2,14,6,3/E:(2,3)(5,6)(7,8,9,10)(12,13)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1 5 5 -5.58315237 0.08946368 0.00100000 F 0.02578388 0.00066667 F 0.08946368 0.02578388 0.15448017 0.01000000 F 0.04552336 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9267,.1807,-1.4374;1.1133,1.5793,-1.4808;-.7766,1.6929,-1.0871;-1.0582,-1.5571,-1.1186;.852,-1.778,-1.4959;1.8875,-.1792,-1.1518;-1.632,-2.444,.2428;2.9071,-.2459,-2.5806;3.0065,-.2615,.1776;-1.2592,2.6966,-2.4424;-1.1487,2.653,.3239;-1.7,-2.4055,-2.5072;.0351,-.0211,.187;-.0886,-.0694,1.9848;.8578,-1.2321,2.553;-1.647,.0309,2.3607;.6829,1.4548,2.2873;.1612,2.1537,1.8396;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 6 6 -5.59045984 0.04155674 0.00100000 F 0.00755569 0.00066667 F 0.04155674 0.00755569 0.09388666 0.01000000 F 0.01804289 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.931,.1735,-1.4234;1.1163,1.5785,-1.4856;-.7754,1.6884,-1.0884;-1.0535,-1.5601,-1.1106;.8551,-1.7876,-1.4838;1.8876,-.1816,-1.1556;-1.6325,-2.46,.2585;2.8994,-.2549,-2.5994;3.0244,-.2658,.1796;-1.2671,2.6892,-2.4576;-1.1463,2.6721,.3218;-1.6961,-2.3988,-2.5102;.0426,-.0199,.1594;-.0866,-.0502,1.965;.8365,-1.2248,2.5258;-1.6434,.0395,2.3237;.7057,1.4545,2.3019;.1307,2.156,1.9335;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 7 7 -5.59072016 0.03339331 0.00100000 F 0.01071586 0.00066667 F 0.03339331 0.01071586 0.02260538 0.01000000 F 0.00637088 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9341,.171,-1.4179;1.114,1.581,-1.4812;-.7784,1.686,-1.084;-1.0514,-1.5609,-1.1072;.8584,-1.7881,-1.4768;1.8855,-.1787,-1.1499;-1.6297,-2.4641,.2535;2.8915,-.2503,-2.5919;3.0187,-.2612,.1762;-1.2684,2.6779,-2.4537;-1.1521,2.6726,.3162;-1.6872,-2.3928,-2.5099;.0423,-.0207,.1548;-.0877,-.0498,1.9648;.8251,-1.2343,2.5169;-1.6429,.0621,2.3141;.7169,1.4469,2.3002;.1459,2.1515,1.9307;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 8 8 -5.59170111 0.03040878 0.00100000 F 0.00717590 0.00066667 F 0.03040878 0.00717590 0.05481994 0.01000000 F 0.01846747 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9453,.1653,-1.3819;1.1158,1.5875,-1.4638;-.7789,1.6771,-1.0591;-1.0432,-1.5619,-1.0915;.8675,-1.799,-1.4524;1.88,-.1769,-1.1357;-1.6243,-2.4891,.2422;2.8597,-.2456,-2.5881;3.0203,-.2616,.1646;-1.2686,2.6418,-2.4387;-1.15,2.6803,.3172;-1.6634,-2.3604,-2.5154;.051,-.0273,.1267;-.0874,-.0412,1.9568;.8021,-1.2445,2.4943;-1.6425,.1169,2.2612;.7369,1.4429,2.2746;.1369,2.144,1.9436;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 9 9 -5.59288465 0.01699313 0.00100000 F 0.00405767 0.00066667 F 0.01699313 0.00405767 0.02226501 0.01000000 F 0.00917632 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.955,.1666,-1.3629;1.1196,1.5934,-1.4538;-.7779,1.6751,-1.0501;-1.0423,-1.5578,-1.0832;.8694,-1.8074,-1.4359;1.8749,-.1769,-1.1263;-1.6304,-2.501,.2346;2.8417,-.2481,-2.5876;3.0252,-.2615,.1677;-1.2636,2.6198,-2.444;-1.1495,2.6957,.3125;-1.6498,-2.3381,-2.522;.0534,-.0283,.1095;-.086,-.0408,1.9552;.8102,-1.2432,2.4797;-1.6414,.1189,2.2538;.7422,1.4418,2.257;.1255,2.14,1.9506;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 10 10 -5.59322945 0.00870719 0.00100000 F 0.00297578 0.00066667 F 0.00870719 0.00297578 0.03090928 0.01000000 F 0.01209758 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9689,.1729,-1.3336;1.1275,1.6026,-1.4411;-.7737,1.6752,-1.0413;-1.0424,-1.5489,-1.072;.8712,-1.8191,-1.4174;1.8697,-.1777,-1.1188;-1.6406,-2.5148,.2266;2.8166,-.2522,-2.5951;3.0389,-.2586,.1626;-1.2534,2.5919,-2.4566;-1.1459,2.7177,.3076;-1.6324,-2.3072,-2.5304;.0585,-.0277,.0927;-.0823,-.0468,1.9613;.8195,-1.2453,2.482;-1.6409,.1007,2.2427;.7322,1.4445,2.2447;.113,2.1411,1.9407;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 11 11 -5.59344248 0.00570039 0.00100000 F 0.00142491 0.00066667 F 0.00570039 0.00142491 0.03197271 0.01000000 F 0.00825844 0.00666667 F Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9752,.179,-1.3211;1.1327,1.6049,-1.4343;-.7705,1.6768,-1.0427;-1.0457,-1.5435,-1.0685;.87,-1.8252,-1.4092;1.8684,-.1808,-1.1168;-1.6512,-2.5202,.2208;2.807,-.2559,-2.6003;3.047,-.2576,.159;-1.2442,2.5845,-2.4669;-1.1437,2.7271,.3022;-1.627,-2.2923,-2.5367;.0584,-.0251,.0918;-.0815,-.0506,1.9717;.8382,-1.2376,2.4847;-1.6432,.0687,2.249;.7176,1.4491,2.2467;.1093,2.1469,1.9252;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 12 12 -5.59354922 0.00404720 0.00100000 F 0.00112911 0.00066667 F 0.00404720 0.00112911 0.01410250 0.01000000 F 0.00516425 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9793,.1812,-1.3139;1.1348,1.6048,-1.43;-.7694,1.6761,-1.0459;-1.048,-1.5417,-1.0674;.8701,-1.8293,-1.4022;1.8683,-.1836,-1.1166;-1.6585,-2.5275,.2125;2.7999,-.2577,-2.6048;3.0533,-.2561,.154;-1.2397,2.5806,-2.4739;-1.1445,2.7282,.2976;-1.6216,-2.2809,-2.5436;.0573,-.0236,.0926;-.0819,-.0496,1.9808;.8461,-1.2319,2.4871;-1.6444,.0546,2.2556;.7108,1.4518,2.2537;.113,2.1526,1.9191;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 13 13 -5.59360952 0.00378564 0.00100000 F 0.00087344 0.00066667 F 0.00378564 0.00087344 0.01047598 0.01000000 F 0.00423350 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.981,.1823,-1.3087;1.1365,1.6026,-1.4278;-.7678,1.6743,-1.0469;-1.0495,-1.5415,-1.0673;.8702,-1.8321,-1.396;1.8694,-.1868,-1.1176;-1.6646,-2.5354,.2039;2.7941,-.2607,-2.6096;3.0591,-.2577,.1475;-1.2376,2.5804,-2.4743;-1.1423,2.7246,.2979;-1.6169,-2.2704,-2.5507;.0574,-.0245,.0935;-.081,-.0467,1.9869;.8533,-1.2245,2.4926;-1.6438,.0515,2.2581;.7044,1.4571,2.256;.1065,2.1557,1.917;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 14 14 -5.59365432 0.00161185 0.00100000 F 0.00045311 0.00066667 T 0.00161185 0.00045311 0.00629119 0.01000000 T 0.00269849 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9817,.1825,-1.3077;1.1362,1.6003,-1.4294;-.7678,1.6731,-1.0477;-1.0505,-1.5417,-1.0675;.8704,-1.8328,-1.3898;1.8703,-.1882,-1.1182;-1.6698,-2.5405,.1976;2.7912,-.2643,-2.6119;3.0625,-.2577,.1445;-1.2385,2.5817,-2.473;-1.1417,2.7215,.2981;-1.6114,-2.2643,-2.5558;.0569,-.0254,.0943;-.08,-.0438,1.9896;.8566,-1.2203,2.4945;-1.6429,.0534,2.2606;.7042,1.4597,2.2576;.1026,2.1554,1.9188;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 15 15 -5.59368368 0.00081980 0.00100000 T 0.00031300 0.00066667 T 0.00081980 0.00031300 0.01209915 0.01000000 F 0.00413429 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9834,.1841,-1.3064;1.1358,1.5975,-1.4322;-.7679,1.6728,-1.0488;-1.0525,-1.5405,-1.0663;.8704,-1.835,-1.3777;1.8706,-.1898,-1.1177;-1.6801,-2.5453,.19;2.7873,-.2714,-2.6136;3.0661,-.2557,.1422;-1.2386,2.5828,-2.4731;-1.1407,2.7208,.2977;-1.6023,-2.2553,-2.5622;.0556,-.0254,.095;-.0772,-.0422,1.9927;.8653,-1.2162,2.4921;-1.6399,.0483,2.266;.7024,1.4637,2.2579;.0954,2.1551,1.9191;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 16 16 -5.59367176 0.00151496 0.00100000 F 0.00044726 0.00066667 T 0.00151496 0.00044726 0.00328405 0.01000000 T 0.00131139 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9836,.1839,-1.308;1.1346,1.597,-1.4322;-.7691,1.673,-1.0481;-1.0526,-1.5407,-1.0669;.8705,-1.8353,-1.3773;1.8702,-.1896,-1.1163;-1.6823,-2.5455,.1886;2.7885,-.2723,-2.6114;3.0646,-.255,.1448;-1.2397,2.584,-2.4719;-1.1421,2.7204,.2992;-1.6004,-2.2556,-2.5636;.0542,-.0255,.0954;-.076,-.0425,1.9917;.866,-1.2168,2.4913;-1.6382,.0495,2.2687;.7048,1.4641,2.2548;.0973,2.1551,1.9158;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 17 17 -5.59367519 0.00107109 0.00100000 F 0.00028807 0.00066667 T 0.00107109 0.00028807 0.00468627 0.01000000 T 0.00207634 0.00666667 T Cartesian 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9841,.1833,-1.3108;1.1324,1.5961,-1.4326;-.7714,1.6736,-1.0477;-1.0526,-1.5411,-1.0679;.8707,-1.836,-1.3774;1.8694,-.1894,-1.114;-1.6857,-2.545,.1867;2.7909,-.2734,-2.6072;3.0618,-.2533,.1492;-1.2419,2.5857,-2.4706;-1.1445,2.7198,.3005;-1.5978,-2.2566,-2.5652;.0514,-.0252,.0961;-.0742,-.043,1.9896;.8667,-1.218,2.4895;-1.6354,.0508,2.2727;.7088,1.4642,2.2513;.102,2.1558,1.9126;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 18 18 CONVERGED -5.59367364 0.00054363 0.00100000 T 0.00016638 0.00066667 T 0.00054363 0.00016638 0.00222149 0.01000000 T 0.00090614 0.00666667 T NOSYM -3 O O W Mo O W O O O O O O O Si O O O H 15.99491400 15.99491400 183.95093200 97.90540600 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 27.97692600 15.99491400 15.99491400 15.99491400 1.00782500 1766.41 302.75 2163.08 1.450602 27.290 36.444 42.332 70.947 77.431 87.803 119.025 124.708 140.786 154.811 158.442 159.521 176.955 183.655 196.826 202.783 203.014 233.400 268.632 271.198 280.779 316.944 331.210 337.024 340.742 347.704 357.736 437.411 446.570 459.856 481.707 538.631 584.806 588.792 597.068 652.182 669.648 700.132 866.711 872.308 880.368 919.527 921.351 928.469 944.360 972.049 1100.770 3588.936 O O W Mo O W O O O O O O O Si O O O H -0.043 -0.045 0.117 -0.021 -0.006 -0.059 -0.011 -0.033 0.040 0.015 -0.010 0.021 0.012 0.072 -0.140 0.034 0.031 -0.048 0.141 -0.022 0.077 0.156 0.067 0.025 -0.069 -0.010 0.051 -0.078 -0.114 0.008 0.111 0.064 -0.010 -0.063 -0.043 0.065 0.037 -0.006 -0.008 -0.116 0.030 -0.038 -0.488 -0.232 0.045 -0.115 0.478 -0.180 0.255 -0.169 0.033 0.369 -0.019 0.143 0.035 -0.030 -0.194 -0.016 0.032 0.054 -0.029 0.010 -0.052 -0.004 -0.023 -0.056 0.014 -0.025 0.101 -0.035 0.022 0.089 -0.125 0.129 0.007 -0.066 0.012 0.071 -0.003 0.071 0.059 0.013 0.072 -0.030 -0.096 -0.074 -0.014 0.070 -0.144 -0.026 -0.088 0.013 -0.018 0.163 -0.048 -0.022 0.030 -0.253 -0.258 0.237 0.232 0.299 0.452 -0.175 -0.109 0.438 -0.075 0.131 -0.046 0.042 0.123 -0.120 -0.139 -0.364 -0.042 0.041 -0.055 0.049 0.054 0.114 0.085 -0.102 0.309 0.018 -0.025 -0.008 -0.143 -0.088 -0.098 0.045 -0.253 0.021 0.007 0.314 0.022 -0.242 0.124 0.064 0.241 0.007 0.054 0.270 0.250 -0.058 0.024 0.072 -0.007 -0.025 -0.125 -0.008 -0.072 -0.213 -0.130 -0.035 -0.134 -0.062 -0.007 -0.169 0.155 0.070 -0.139 0.074 -0.159 0.004 0.251 -0.054 -0.084 -0.038 -0.051 -0.051 0.050 -0.021 0.040 -0.085 0.006 -0.003 -0.011 0.025 -0.035 0.022 -0.119 -0.209 -0.328 0.152 -0.034 0.099 -0.071 -0.020 0.114 -0.072 -0.195 -0.033 0.025 0.103 -0.047 0.123 0.368 -0.291 -0.026 -0.051 -0.007 0.112 0.158 0.017 0.123 0.203 0.097 0.132 0.200 0.101 0.159 0.175 -0.239 0.120 0.156 -0.209 -0.084 0.041 0.044 -0.038 -0.077 -0.205 -0.014 -0.012 -0.049 -0.062 0.047 -0.005 -0.095 0.144 -0.304 0.032 0.013 0.008 0.180 0.082 0.139 0.464 -0.015 0.274 -0.292 0.015 0.308 -0.082 0.015 -0.009 0.093 -0.019 -0.015 -0.311 -0.037 0.124 -0.019 0.016 0.013 0.073 -0.090 -0.000 0.181 -0.038 -0.068 0.087 -0.227 0.154 -0.033 -0.036 0.044 -0.050 -0.072 -0.001 -0.127 0.027 0.264 0.098 0.091 0.215 0.016 -0.027 -0.031 -0.058 0.045 0.092 -0.050 0.081 0.025 0.022 0.048 0.015 -0.032 -0.111 -0.014 -0.089 0.080 -0.054 0.105 -0.040 -0.063 0.189 -0.391 -0.323 -0.138 0.231 -0.279 -0.051 0.205 0.014 -0.016 0.049 -0.018 0.001 -0.130 -0.018 0.032 -0.199 -0.257 0.011 -0.151 0.020 -0.012 -0.146 0.100 -0.056 -0.090 0.306 0.041 0.038 0.152 -0.057 0.036 0.108 -0.041 0.099 -0.106 0.099 -0.032 0.066 0.032 -0.046 -0.187 -0.051 -0.054 0.082 0.395 -0.333 -0.024 -0.149 0.267 0.001 0.021 -0.393 -0.002 -0.157 0.188 -0.004 0.072 0.021 -0.010 -0.114 0.241 0.014 0.086 -0.115 -0.007 0.065 -0.058 -0.022 -0.002 -0.034 0.167 0.045 -0.020 -0.155 0.120 -0.070 -0.133 0.171 -0.076 -0.244 0.042 -0.066 0.172 0.012 0.054 -0.198 0.097 -0.006 0.022 -0.042 -0.116 -0.146 -0.090 -0.027 0.023 -0.096 0.067 0.102 0.166 -0.139 -0.057 -0.263 -0.172 0.007 0.039 0.350 -0.010 -0.203 -0.206 -0.007 0.454 0.206 -0.039 -0.291 -0.136 -0.044 0.114 0.069 -0.036 0.068 0.023 -0.062 0.087 0.041 -0.057 0.031 -0.036 -0.263 0.011 0.023 0.098 0.087 0.034 -0.021 0.019 -0.017 -0.002 0.016 0.048 -0.033 0.059 -0.047 -0.082 0.026 0.017 -0.038 0.002 0.032 -0.062 -0.070 0.045 -0.046 -0.029 -0.022 -0.092 -0.076 0.089 -0.055 -0.074 -0.007 -0.046 -0.034 -0.061 -0.063 0.158 -0.061 -0.049 0.073 0.099 -0.096 -0.004 -0.022 0.168 -0.022 -0.034 0.394 -0.085 -0.046 0.492 -0.003 0.019 0.476 0.035 -0.068 0.367 0.139 -0.055 0.206 0.090 0.026 -0.099 0.122 0.105 0.133 0.086 -0.018 -0.010 -0.055 -0.117 0.154 -0.056 0.008 0.004 -0.079 0.084 -0.055 -0.149 -0.416 -0.113 0.154 -0.065 0.088 -0.311 0.262 0.161 0.311 0.199 0.055 -0.062 -0.185 0.076 0.028 0.178 -0.008 -0.057 -0.098 -0.045 0.039 -0.014 -0.058 -0.014 0.002 0.081 0.027 -0.017 -0.134 0.092 -0.015 -0.274 0.069 -0.040 -0.289 -0.030 0.088 0.004 0.044 -0.090 -0.025 -0.034 -0.025 -0.010 0.042 0.020 -0.046 -0.065 -0.033 0.000 0.038 -0.006 0.018 0.347 -0.106 0.003 -0.119 -0.372 -0.051 0.182 0.293 -0.097 0.260 0.170 0.012 -0.282 -0.193 0.047 -0.420 0.278 -0.005 -0.006 0.007 0.023 -0.055 0.038 0.047 -0.079 -0.010 -0.020 -0.032 0.112 0.153 -0.005 0.014 0.052 -0.047 0.027 0.158 0.111 -0.010 -0.044 -0.002 -0.029 -0.021 -0.004 0.113 0.079 0.136 -0.047 -0.038 0.073 -0.138 0.089 -0.100 -0.062 -0.072 0.343 -0.116 0.010 0.141 -0.202 0.079 -0.325 0.013 0.129 0.183 -0.171 -0.160 -0.174 0.370 -0.156 0.170 -0.112 -0.022 -0.070 0.071 0.014 -0.022 0.004 0.035 0.016 -0.040 -0.155 0.009 0.031 0.211 -0.060 0.020 0.091 -0.168 0.046 0.352 0.021 0.019 -0.033 -0.025 -0.027 -0.008 -0.057 0.024 0.009 -0.005 0.031 -0.034 -0.012 -0.032 0.016 0.004 -0.003 -0.001 -0.102 0.163 0.015 0.017 -0.154 0.003 -0.038 0.117 0.048 0.158 -0.050 -0.098 -0.253 0.100 -0.110 -0.014 -0.064 0.014 0.131 -0.034 0.032 0.189 -0.122 0.025 0.084 -0.006 0.526 0.108 -0.104 -0.464 0.219 -0.145 0.123 0.238 -0.095 0.202 0.023 -0.026 -0.034 0.020 0.024 -0.023 -0.006 -0.007 -0.015 -0.026 -0.026 0.012 -0.042 0.037 -0.020 -0.002 -0.001 -0.001 -0.044 -0.154 -0.095 0.041 -0.015 0.021 -0.045 -0.184 0.028 -0.008 0.071 0.026 -0.107 -0.128 0.037 0.032 0.010 -0.015 0.060 0.100 0.028 0.082 0.131 -0.014 0.093 0.064 -0.197 0.056 0.137 -0.167 0.029 0.081 0.512 0.034 0.156 0.667 0.153 -0.051 -0.071 -0.031 -0.046 -0.006 -0.040 0.162 -0.001 -0.141 -0.240 0.003 -0.076 0.101 -0.069 0.160 0.011 -0.015 -0.295 -0.390 -0.180 0.133 -0.124 -0.008 0.267 0.017 -0.116 -0.191 0.033 -0.022 -0.072 0.284 -0.106 -0.188 -0.203 0.009 -0.039 -0.049 0.133 -0.042 -0.035 -0.003 -0.089 -0.006 0.214 0.003 -0.008 0.347 -0.020 -0.019 0.046 -0.017 0.006 0.105 0.130 -0.015 0.028 0.104 0.148 0.010 0.072 0.020 -0.000 0.058 0.003 0.002 0.015 0.000 0.042 -0.011 0.048 -0.006 -0.110 0.123 0.021 0.004 -0.407 0.029 -0.089 -0.277 0.041 -0.567 -0.248 0.039 -0.392 -0.192 0.029 -0.121 0.159 -0.015 0.053 0.022 -0.022 -0.015 -0.028 -0.014 -0.048 -0.038 0.019 -0.008 -0.023 -0.000 -0.004 -0.011 -0.138 -0.097 -0.035 -0.018 0.153 -0.042 -0.012 -0.028 -0.044 0.008 0.019 0.015 0.005 0.099 -0.074 0.007 0.109 -0.184 -0.000 -0.014 -0.068 -0.012 -0.336 0.204 0.006 0.088 0.501 0.019 -0.048 0.328 0.032 -0.091 -0.094 -0.032 -0.118 0.012 -0.022 -0.418 0.290 0.024 0.053 -0.048 0.005 0.007 0.024 -0.004 0.009 -0.005 -0.076 0.008 0.067 -0.020 -0.052 0.038 0.107 -0.118 0.028 0.207 0.047 -0.069 -0.077 -0.042 0.027 -0.006 -0.089 -0.038 0.010 0.140 -0.095 0.002 0.088 -0.030 0.100 0.003 0.098 -0.008 -0.295 0.195 0.012 -0.002 -0.284 0.012 -0.064 -0.465 0.019 0.311 0.116 -0.024 0.408 0.199 -0.023 -0.296 0.209 0.016 -0.014 0.021 -0.006 -0.004 0.001 -0.004 0.024 0.007 -0.048 -0.005 -0.041 0.007 -0.030 0.009 0.000 0.056 -0.000 -0.182 0.050 0.006 -0.459 -0.038 -0.048 -0.231 0.013 -0.023 0.031 -0.058 0.039 0.001 0.012 -0.024 0.460 0.019 0.010 -0.008 0.208 -0.182 -0.042 0.036 0.241 0.002 0.007 -0.175 -0.010 -0.048 -0.143 -0.040 -0.011 0.024 0.006 -0.197 0.112 0.024 -0.152 0.229 -0.009 -0.007 0.015 0.022 -0.015 0.036 0.080 -0.028 -0.137 -0.045 0.154 -0.060 -0.045 0.318 0.026 -0.168 -0.017 0.009 -0.297 0.117 0.132 0.648 -0.039 -0.007 -0.019 -0.010 0.032 0.005 0.016 -0.035 0.057 0.026 -0.031 -0.031 0.133 0.009 0.063 0.075 -0.166 0.012 -0.038 0.203 0.026 -0.287 -0.059 0.029 0.303 0.084 -0.003 -0.036 0.100 -0.034 -0.200 -0.134 -0.024 -0.005 0.005 -0.011 0.113 0.100 -0.001 -0.016 0.045 -0.070 0.044 -0.054 0.150 0.177 0.023 0.072 0.173 -0.003 -0.538 -0.089 -0.114 -0.217 0.001 -0.023 0.040 0.035 0.044 0.089 -0.081 0.163 -0.559 -0.024 -0.005 0.044 -0.072 -0.060 -0.018 -0.113 -0.105 0.007 0.146 0.063 -0.090 -0.040 -0.149 -0.009 0.008 0.167 -0.082 0.129 0.176 0.003 -0.025 -0.093 0.040 0.012 -0.020 0.083 0.062 -0.041 -0.087 -0.004 0.074 -0.073 -0.045 0.018 -0.044 -0.165 -0.035 0.058 -0.017 0.006 -0.059 0.009 0.013 0.001 0.005 -0.023 -0.002 -0.032 0.010 -0.006 0.010 -0.028 0.128 0.021 0.008 -0.005 0.052 -0.030 0.005 -0.066 0.032 -0.067 -0.078 -0.031 0.091 -0.056 0.116 0.112 -0.025 0.118 -0.120 -0.031 0.007 -0.008 0.039 -0.034 -0.024 0.139 -0.114 0.061 0.016 -0.224 0.035 0.148 0.252 -0.041 -0.305 0.128 -0.045 -0.741 -0.223 0.004 0.011 0.034 -0.064 0.000 0.011 0.086 -0.032 0.030 0.001 0.044 0.064 0.007 0.017 0.024 -0.088 0.045 -0.022 -0.003 -0.106 -0.137 -0.246 -0.260 -0.033 -0.200 -0.213 0.061 0.256 0.042 -0.215 -0.187 0.121 -0.175 0.225 -0.113 -0.189 0.194 0.070 0.085 -0.042 0.095 0.104 0.060 -0.205 -0.165 -0.022 0.078 -0.146 0.013 -0.028 0.178 -0.024 0.047 0.041 -0.467 -0.040 0.036 0.003 0.019 0.091 0.040 -0.019 0.031 -0.003 0.009 0.026 -0.005 0.041 -0.101 0.041 -0.053 0.002 0.001 -0.038 -0.074 -0.115 0.385 -0.038 0.269 0.293 -0.023 -0.336 0.057 -0.151 -0.155 0.085 -0.164 0.195 -0.070 -0.124 0.091 0.004 0.021 -0.108 0.068 -0.035 0.215 0.036 -0.149 -0.027 0.034 0.127 -0.130 -0.130 0.077 -0.071 -0.269 -0.169 -0.353 -0.094 0.017 0.032 0.073 0.062 0.083 0.019 -0.065 -0.001 0.080 0.096 0.004 0.051 -0.035 -0.023 -0.027 -0.012 -0.001 -0.137 -0.159 -0.336 0.081 -0.023 0.065 0.054 0.027 -0.079 -0.136 0.301 0.287 -0.136 0.297 -0.339 -0.164 -0.254 0.271 0.029 0.065 0.031 -0.029 0.088 0.094 -0.073 -0.005 -0.081 -0.059 -0.183 -0.019 0.150 0.017 -0.051 0.268 0.149 0.012 0.150 -0.040 -0.052 -0.028 -0.022 0.124 -0.007 -0.029 -0.002 -0.004 0.020 -0.002 -0.084 0.080 0.038 -0.051 -0.007 -0.001 0.065 0.057 0.049 0.155 -0.012 0.143 0.133 0.021 -0.184 0.001 -0.015 0.027 0.045 0.023 -0.034 0.070 0.115 -0.050 0.120 0.066 0.321 0.183 0.105 -0.382 -0.412 -0.194 0.133 0.231 -0.242 0.138 -0.080 0.266 0.080 -0.070 0.162 -0.153 -0.048 -0.039 -0.005 0.086 0.118 0.007 -0.011 0.004 0.002 -0.054 -0.098 -0.009 -0.032 -0.026 -0.074 0.021 -0.017 0.001 0.070 0.127 0.250 0.027 -0.001 -0.014 0.012 0.028 0.020 -0.030 0.108 0.055 -0.055 0.095 -0.062 0.107 0.155 -0.207 0.022 0.125 -0.236 0.074 0.187 0.334 -0.205 -0.190 -0.120 -0.006 -0.292 -0.122 0.120 0.197 -0.030 0.276 0.150 -0.436 -0.113 0.082 -0.020 -0.063 -0.091 -0.054 0.019 0.009 0.002 -0.008 0.007 0.007 0.128 -0.121 0.007 0.000 0.029 0.004 0.014 0.003 0.005 -0.011 -0.006 0.006 0.022 -0.041 -0.010 -0.003 -0.030 -0.004 -0.006 -0.002 -0.001 -0.023 -0.030 0.014 -0.152 -0.335 -0.128 0.040 0.073 -0.022 -0.100 -0.010 0.012 0.048 -0.092 0.004 0.034 0.060 0.044 -0.291 0.136 0.798 0.194 0.026 0.023 -0.146 -0.122 0.050 -0.001 0.003 -0.012 -0.043 0.023 -0.017 0.010 -0.036 0.116 0.005 0.024 -0.011 0.048 0.008 0.006 0.025 -0.006 -0.021 -0.042 -0.025 0.019 0.011 -0.023 -0.012 -0.025 0.009 -0.008 -0.015 -0.023 -0.031 0.195 -0.324 0.357 -0.039 0.030 0.127 0.058 -0.047 -0.192 -0.105 -0.015 -0.089 0.064 0.071 -0.029 0.356 0.037 -0.637 -0.130 0.037 0.089 -0.050 -0.202 0.031 0.031 0.011 -0.005 0.053 -0.036 -0.008 -0.030 0.192 -0.001 -0.001 0.000 -0.008 -0.024 0.040 -0.001 -0.038 0.004 -0.003 0.014 -0.003 -0.014 -0.025 0.016 0.001 -0.052 -0.021 0.004 -0.013 -0.021 -0.007 -0.467 0.063 0.195 0.052 -0.015 0.028 0.028 -0.075 -0.006 0.017 0.020 -0.140 -0.011 0.073 0.039 0.244 -0.062 -0.719 0.028 -0.031 0.016 0.008 -0.023 0.024 -0.003 0.002 -0.004 0.006 -0.002 -0.005 -0.038 0.059 0.019 0.000 -0.005 -0.003 -0.001 0.004 -0.000 0.003 0.005 -0.007 -0.002 0.005 0.002 -0.005 0.009 -0.014 0.040 -0.026 0.010 -0.004 -0.002 -0.010 -0.011 0.054 0.093 -0.003 0.007 0.042 0.005 -0.015 -0.011 -0.026 -0.024 -0.041 0.041 0.014 -0.098 -0.470 0.025 0.859 0.082 -0.592 0.061 -0.373 0.277 0.002 0.031 0.015 -0.003 -0.077 0.057 0.003 0.562 0.162 -0.063 -0.003 -0.034 0.001 0.027 -0.019 -0.004 -0.022 -0.116 -0.003 0.011 0.029 0.005 0.102 0.058 0.002 -0.023 -0.020 -0.006 -0.091 0.060 0.003 -0.141 0.038 0.013 0.009 -0.003 0.000 0.002 -0.008 0.007 0.005 -0.000 -0.017 -0.001 0.009 0.004 0.001 -0.002 -0.022 0.692 -0.095 0.243 0.052 -0.061 -0.028 -0.029 -0.025 -0.001 0.012 0.066 0.003 -0.265 0.244 0.133 -0.003 -0.007 -0.000 0.007 -0.011 -0.037 0.020 0.031 -0.002 0.022 0.002 -0.005 0.006 0.046 -0.003 0.008 0.033 -0.013 -0.021 -0.066 -0.017 -0.258 -0.180 -0.405 0.022 0.032 0.030 -0.033 0.018 0.019 0.043 -0.013 0.010 -0.027 -0.034 0.054 0.057 -0.006 -0.047 -0.234 0.017 -0.075 0.205 0.571 -0.282 -0.018 0.012 0.004 0.060 -0.023 -0.001 -0.143 0.461 0.203 -0.000 -0.063 0.001 -0.013 0.024 -0.014 -0.006 0.029 0.009 -0.005 0.043 -0.002 0.051 -0.044 0.011 0.006 0.005 0.016 -0.034 -0.001 0.001 0.014 -0.412 0.126 -0.002 0.007 -0.014 -0.001 -0.008 -0.027 -0.007 -0.006 -0.006 0.009 0.030 0.021 0.074 0.049 -0.053 0.279 0.119 0.117 0.423 0.327 -0.240 -0.048 -0.018 0.003 -0.054 0.023 0.000 0.184 -0.452 -0.191 0.024 0.004 0.001 0.030 0.002 -0.004 -0.075 0.023 0.025 -0.007 -0.005 0.016 0.015 -0.008 0.003 0.040 -0.007 -0.002 0.037 -0.012 0.009 -0.364 0.045 0.335 0.008 -0.024 -0.032 0.022 -0.034 0.001 -0.019 0.004 -0.050 0.026 0.063 -0.010 -0.033 0.014 -0.001 -0.187 -0.634 -0.035 -0.004 0.027 -0.033 0.016 0.041 0.000 0.050 0.068 0.011 -0.561 -0.393 -0.021 0.034 0.027 -0.002 -0.024 -0.043 0.024 -0.029 0.036 0.062 -0.040 -0.010 -0.028 0.044 -0.015 0.050 0.003 -0.047 -0.030 -0.008 -0.013 -0.057 -0.084 -0.105 0.044 -0.009 -0.024 -0.010 0.004 -0.022 0.001 -0.011 -0.007 -0.008 0.016 0.066 0.015 0.106 0.072 -0.120 -0.085 -0.342 -0.037 0.662 -0.425 -0.036 -0.034 0.039 0.002 -0.027 0.021 0.001 0.273 0.184 0.028 -0.044 0.015 0.003 0.001 -0.003 0.001 0.039 0.024 -0.091 0.062 -0.009 0.048 0.001 -0.050 0.087 0.030 -0.067 -0.058 -0.029 0.021 0.001 0.116 -0.089 -0.020 -0.008 -0.016 0.001 0.008 -0.007 -0.006 -0.007 -0.000 0.011 -0.005 0.031 0.008 0.183 0.083 -0.197 0.023 0.052 0.001 -0.035 0.008 0.011 0.001 -0.006 0.003 0.001 -0.001 -0.000 0.015 0.031 0.004 -0.003 -0.003 0.002 -0.006 -0.008 -0.002 -0.005 -0.002 0.009 0.001 0.003 -0.004 -0.001 0.000 -0.004 0.013 -0.008 -0.006 0.011 0.013 0.032 0.022 0.021 -0.164 -0.153 -0.313 -0.088 0.146 -0.161 0.079 -0.227 0.026 0.045 0.328 0.650 0.099 0.042 0.415 0.117 -0.008 -0.007 -0.015 0.011 -0.000 -0.014 0.004 0.001 0.081 -0.001 -0.002 -0.016 -0.000 0.005 0.005 0.001 -0.000 -0.015 -0.011 -0.017 0.023 -0.076 0.007 0.125 0.048 -0.003 0.053 -0.170 0.327 -0.525 0.109 -0.292 -0.387 0.029 0.037 0.079 0.024 -0.045 0.005 -0.002 -0.010 0.007 -0.004 -0.005 -0.002 0.033 0.000 -0.004 -0.053 -0.003 -0.016 0.402 0.360 0.005 0.003 -0.025 0.006 -0.023 0.036 -0.020 0.002 0.001 0.011 -0.010 -0.013 -0.074 -0.057 -0.038 -0.008 -0.006 0.003 0.083 -0.036 -0.057 0.081 0.403 -0.037 -0.667 -0.245 0.014 -0.280 -0.022 0.043 -0.070 0.015 -0.042 -0.056 0.138 0.180 0.379 -0.077 -0.025 0.017 -0.006 -0.006 0.000 -0.014 0.006 -0.000 0.028 -0.004 -0.006 -0.009 0.002 -0.001 0.050 0.050 0.004 0.015 -0.058 0.023 0.014 -0.027 0.016 0.001 -0.002 -0.020 -0.023 -0.024 -0.143 -0.039 0.013 0.032 0.003 0.001 -0.044 -0.078 -0.124 0.177 -0.185 0.017 0.313 0.154 -0.010 0.176 0.019 -0.037 0.068 -0.041 0.108 0.142 0.241 0.316 0.672 -0.004 -0.047 -0.019 0.019 0.039 0.013 0.023 -0.026 0.000 -0.054 -0.005 -0.002 0.012 -0.025 -0.001 -0.182 -0.188 -0.024 -0.024 -0.067 -0.005 0.067 -0.028 -0.005 0.011 -0.026 -0.003 -0.007 -0.003 0.008 0.002 0.002 -0.001 0.003 0.002 0.000 0.027 0.041 -0.052 -0.015 0.002 0.022 -0.032 0.003 -0.032 -0.081 0.158 -0.236 -0.075 0.211 0.267 0.002 0.004 0.005 0.016 -0.026 0.040 -0.093 -0.161 0.061 -0.197 0.264 -0.100 0.297 -0.021 -0.047 0.090 0.066 0.036 -0.471 -0.500 -0.193 0.032 0.119 0.010 -0.072 0.031 0.010 -0.015 0.029 0.002 0.040 0.054 -0.055 0.041 0.017 0.006 -0.003 -0.005 -0.007 -0.210 -0.330 0.413 -0.001 -0.000 0.006 0.050 -0.001 0.057 0.093 -0.180 0.269 0.091 -0.238 -0.301 -0.044 -0.059 -0.092 -0.008 0.040 0.030 -0.098 -0.163 0.082 -0.202 0.259 -0.107 0.333 -0.025 -0.060 0.046 0.058 0.016 -0.157 -0.185 -0.109 -0.018 0.011 0.001 0.097 -0.070 -0.006 0.003 -0.022 -0.003 0.034 0.067 -0.041 0.113 0.065 0.001 0.039 -0.004 0.020 -0.204 -0.321 0.399 -0.145 0.014 0.212 -0.405 0.023 -0.431 -0.056 0.108 -0.160 -0.056 0.152 0.193 -0.063 -0.084 -0.149 0.042 -0.009 -0.011 0.042 0.085 -0.041 0.096 -0.135 0.056 -0.147 0.007 0.024 -0.028 -0.028 -0.008 0.107 0.132 0.074 -0.028 -0.002 -0.003 -0.005 0.048 -0.008 0.012 -0.026 -0.004 0.036 0.050 -0.018 -0.019 -0.050 -0.005 -0.046 0.003 -0.012 -0.137 -0.216 0.266 0.178 -0.016 -0.271 0.385 -0.022 0.404 -0.062 0.122 -0.182 -0.065 0.175 0.226 -0.061 -0.081 -0.153 -0.018 -0.001 0.038 0.022 0.040 -0.044 0.068 -0.091 0.041 -0.084 0.010 0.020 -0.038 -0.010 -0.012 0.304 0.347 0.134 -0.003 -0.000 -0.002 0.002 0.002 -0.002 -0.000 0.001 0.005 0.003 0.004 0.001 0.001 -0.003 -0.001 -0.002 0.000 0.001 -0.008 -0.012 0.014 0.010 -0.001 -0.016 0.013 -0.001 0.012 -0.006 0.012 -0.021 0.007 -0.021 -0.038 -0.005 -0.007 -0.015 0.001 -0.007 -0.007 0.041 0.024 -0.018 -0.003 0.015 -0.002 -0.097 -0.007 0.021 0.068 -0.004 0.034 -0.614 -0.714 -0.301 -0.001 0.002 0.002 -0.002 -0.000 0.001 0.000 -0.001 -0.003 0.000 -0.001 -0.001 -0.001 0.002 0.000 0.001 -0.000 0.001 -0.001 0.000 0.002 -0.002 0.000 0.004 -0.008 0.001 -0.011 0.002 -0.004 0.007 -0.004 0.008 0.021 0.001 0.002 0.004 -0.006 0.005 0.004 0.345 -0.201 0.042 -0.234 0.280 -0.117 -0.336 0.031 0.054 -0.056 0.003 -0.025 0.478 0.541 0.222 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.001 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.037 0.045 -0.021 0.599 -0.728 0.328 27.290038 36.444443 42.332481 70.946659 77.430994 87.803384 119.024537 124.707987 140.785508 154.810773 158.442288 159.520529 176.954536 183.654827 196.826151 202.783424 203.014324 233.399814 268.632144 271.197931 280.779082 316.943869 331.209976 337.024251 340.741765 347.704390 357.736264 437.410526 446.570452 459.855752 481.707013 538.630939 584.806285 588.791755 597.067516 652.181584 669.647625 700.131957 866.710697 872.307629 880.367914 919.527227 921.351089 928.468651 944.360122 972.049203 1100.769512 3588.935732 1366.981638 328.846635 443.355507 356.649100 996.145459 1787.441195 7.860743 87.120984 527.804968 16.296810 155.428252 60.568029 288.211298 177.911816 1329.367722 1365.923619 1222.401749 20.184723 110.098904 60.475185 889.632239 418.536813 287.233696 1036.783148 242.619643 4708.175971 2581.590397 2147.951866 708.682866 2174.851855 1217.846603 200.865395 302.928390 447.863165 490.115136 7374.127848 6610.287152 1343.922076 1123.866114 663.071543 4357.995770 2097.633035 327.094656 1727.774927 221.103911 240.084176 1604.500061 151.771587 9.350717 3.004020 4.704396 6.342364 19.333731 39.338798 0.234519 2.723298 18.625567 0.632385 6.172756 2.421799 12.783529 8.190025 65.585223 69.428365 62.204058 1.180868 7.413427 4.110945 62.611388 33.250187 23.846073 87.584479 20.721892 410.337237 231.487942 235.500506 79.326809 250.685592 147.046140 27.119051 44.404816 66.097515 73.349917 1205.472380 1109.544510 235.847925 244.155664 144.980012 961.676670 483.472947 75.539947 402.098527 52.337399 58.496496 442.704769 136.531929 1.000000 298.150000 7625.6362 8840.1811 9740.1016 1 NOSYM 298.15 45.530 34.839 77.227 157.596 0.889 0.889 44.989 46.766 2.981 2.981 65.589 71.551 699.6977000000004 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2.1,3.1,4.1;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9841,.1833,-1.3108;1.1324,1.5961,-1.4326;-.7714,1.6736,-1.0477;-1.0526,-1.5411,-1.0679;.8707,-1.836,-1.3774;1.8694,-.1894,-1.114;-1.6857,-2.545,.1867;2.7909,-.2734,-2.6072;3.0618,-.2533,.1492;-1.2419,2.5857,-2.4706;-1.1445,2.7198,.3005;-1.5978,-2.2566,-2.5652;.0514,-.0252,.0961;-.0742,-.043,1.9896;.8667,-1.218,2.4895;-1.6354,.0508,2.2727;.7088,1.4642,2.2513;.102,2.1558,1.9126;/R:/0/N:4,7,12,17,15,16,8,9,10,11,5,1,2,13,14,6,3/E:(2,3)(5,6)(7,8,9,10)(11,12)(16,17)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,14.4 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 -6.867 -6.731 -6.720 -6.655 -6.512 -6.229 -5.348 -5.129 -4.681 -4.362 -3.194 -3.092 -2.409 -2.153 -2.116 -1.999 -1.652 -1.137 -0.975 -0.876 A A A A A A A A A A A A A A A A A A A A 0.00000000030381 0.00018488315893 0.00012413601493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 42 14 1 -1.984087 0.183269 -1.310803 1.132375 1.596075 -1.432605 0.870741 -1.835971 -1.377418 -1.685703 -2.545040 0.186686 2.790887 -0.273378 -2.607159 3.061804 -0.253288 0.149172 -1.241873 2.585686 -2.470642 -1.144475 2.719807 0.300538 -1.597843 -2.256620 -2.565246 0.051369 -0.025212 0.096061 0.866735 -1.218003 2.489496 -1.635439 0.050757 2.272708 0.708754 1.464163 2.251342 -0.771352 1.673587 -1.047673 1.869379 -0.189381 -1.114046 -1.052638 -1.541071 -1.067918 -0.074236 -0.042969 1.989601 0.102002 2.155787 1.912606 1 3 -3 -1.984087 0.183269 -1.310803 Rho 0.3190251E+03 3,-3 2 3 -3 1.132375 1.596075 -1.432605 Rho 0.3189662E+03 3,-3 3 3 -3 0.870741 -1.835971 -1.377418 Rho 0.3190226E+03 3,-3 4 3 -3 -1.685703 -2.545040 0.186686 Rho 0.3194838E+03 3,-3 5 3 -3 2.790887 -0.273378 -2.607159 Rho 0.3192803E+03 3,-3 6 3 -3 3.061804 -0.253288 0.149172 Rho 0.3193360E+03 3,-3 7 3 -3 -1.241873 2.585686 -2.470642 Rho 0.3192864E+03 3,-3 8 3 -3 -1.144475 2.719807 0.300538 Rho 0.3193074E+03 3,-3 9 3 -3 -1.597843 -2.256620 -2.565246 Rho 0.3194222E+03 3,-3 10 3 -3 0.051369 -0.025212 0.096061 Rho 0.3188494E+03 3,-3 11 3 -3 0.866735 -1.218003 2.489496 Rho 0.3187990E+03 3,-3 12 3 -3 -1.635439 0.050757 2.272708 Rho 0.3188068E+03 3,-3 13 3 -3 0.708754 1.464163 2.251342 Rho 0.3186329E+03 3,-3 14 3 -3 -0.771352 1.673587 -1.047673 Rho 0.4361415E+07 3,-3 15 3 -3 1.869379 -0.189381 -1.114046 Rho 0.4361415E+07 3,-3 16 3 -3 -1.052638 -1.541071 -1.067918 Rho 0.1240646E+06 3,-3 17 3 -3 -0.074236 -0.042969 1.989601 Rho 0.1943609E+04 3,-3 18 3 -3 0.102002 2.155787 1.912606 Rho 0.4695397E+00 3,-3 19 3 -1 -1.405506 0.872990 -1.178338 Rho 0.1461861E+00 |GRAD(Rho)| 0.1113299E-15 GRAD(Rho)x -0.7947202E-16 GRAD(Rho)y -0.7650402E-16 GRAD(Rho)z -0.1502298E-16 Laplacian 0.5390504E+00 (-1/4)Del**2(Rho)) -0.1347626E+00 Diamond 0.1067769E+01 Metallicity 0.5185938E+01 Ellipticity 0.7075356E-01 Gb(Abramov) 0.2063201E+00 Vb(Abramov) -0.2778777E+00 Hb(Abramov) -0.7155754E-01 Ex_ueg -0.5687567E-01 Ec_ueg -0.8199819E-02 Delta_ex -0.5761349E-01 Delta_ec 0.1392378E-01 Delta_et -0.1850336E+00 Pxc 0.6936211E+01 Qxc -0.4137778E+01 3,-1 20 3 -1 -0.973595 2.240610 -0.317313 Rho 0.2384270E+00 |GRAD(Rho)| 0.6791463E-15 GRAD(Rho)x 0.5505037E-16 GRAD(Rho)y -0.4341688E-15 GRAD(Rho)z -0.5193328E-15 Laplacian 0.8508160E+00 (-1/4)Del**2(Rho)) -0.2127040E+00 Diamond 0.3002177E+01 Metallicity 0.7425116E+01 Ellipticity 0.4315858E-02 Gb(Abramov) 0.4050280E+00 Vb(Abramov) -0.5973519E+00 Hb(Abramov) -0.1923240E+00 Ex_ueg -0.1091924E+00 Ec_ueg -0.1433044E-01 Delta_ex -0.1027098E+00 Delta_ec 0.1899299E-01 Delta_et -0.2637312E+00 Pxc 0.7619608E+01 Qxc -0.5407774E+01 3,-1 21 3 -1 -1.024362 2.163750 -1.817981 Rho 0.2326113E+00 |GRAD(Rho)| 0.2616678E-15 GRAD(Rho)x -0.1816039E-16 GRAD(Rho)y -0.1327606E-15 GRAD(Rho)z 0.2247551E-15 Laplacian 0.8979385E+00 (-1/4)Del**2(Rho)) -0.2244846E+00 Diamond 0.3013079E+01 Metallicity 0.6751775E+01 Ellipticity 0.2968697E-01 Gb(Abramov) 0.4022680E+00 Vb(Abramov) -0.5800514E+00 Hb(Abramov) -0.1777834E+00 Ex_ueg -0.1056557E+00 Ec_ueg -0.1392985E-01 Delta_ex -0.1073565E+00 Delta_ec 0.1956995E-01 Delta_et -0.2688463E+00 Pxc 0.7584840E+01 Qxc -0.5485782E+01 3,-1 22 3 -1 -0.343806 0.788557 -0.451589 Rho 0.7844581E-01 |GRAD(Rho)| 0.4003963E-15 GRAD(Rho)x 0.1670730E-15 GRAD(Rho)y -0.2725312E-15 GRAD(Rho)z 0.2411028E-15 Laplacian 0.2955372E+00 (-1/4)Del**2(Rho)) -0.7388430E-01 Diamond 0.2618051E+00 Metallicity 0.3351845E+01 Ellipticity 0.2926113E-01 Gb(Abramov) 0.9053099E-01 Vb(Abramov) -0.1071777E+00 Hb(Abramov) -0.1664668E-01 Ex_ueg -0.2480151E-01 Ec_ueg -0.4039086E-02 Delta_ex -0.2695337E-01 Delta_ec 0.8160374E-02 Delta_et -0.9586425E-01 Pxc 0.6140376E+01 Qxc -0.3302958E+01 3,-1 23 3 +1 -0.218269 1.466234 0.860436 Rho 0.9245456E-02 |GRAD(Rho)| 0.6685065E-17 GRAD(Rho)x 0.8131516E-19 GRAD(Rho)y 0.6179952E-17 GRAD(Rho)z 0.2547875E-17 Laplacian 0.3661034E-01 (-1/4)Del**2(Rho)) -0.9152584E-02 Diamond 0.9148957E-03 Metallicity 0.7665786E+00 Ellipticity -0.1289282E+01 Gb(Abramov) 0.7271085E-02 Vb(Abramov) -0.5389587E-02 Hb(Abramov) 0.1881499E-02 Ex_ueg -0.1433143E-02 Ec_ueg -0.3339513E-03 Delta_ex -0.1635424E-02 Delta_ec 0.3935734E-03 Delta_et -0.2836937E-02 Pxc 0.4291473E+01 Qxc -0.4155323E+01 3,+1 24 3 +1 0.548686 0.731043 -0.740214 Rho 0.3912873E-01 |GRAD(Rho)| 0.3300609E-11 GRAD(Rho)x 0.2682773E-11 GRAD(Rho)y -0.1762958E-11 GRAD(Rho)z -0.7672873E-12 Laplacian 0.1518399E+00 (-1/4)Del**2(Rho)) -0.3795997E-01 Diamond 0.3097585E-01 Metallicity 0.2046698E+01 Ellipticity -0.3927954E+01 Gb(Abramov) 0.3825541E-01 Vb(Abramov) -0.3855085E-01 Hb(Abramov) -0.2954400E-03 Ex_ueg -0.9810989E-02 Ec_ueg -0.1823410E-02 Delta_ex -0.1031165E-01 Delta_ec 0.1952119E-02 Delta_et -0.1902722E-01 Pxc 0.5380571E+01 Qxc -0.5282284E+01 3,+1 25 3 +1 -0.905925 -0.034057 -0.697715 Rho 0.3783685E-01 |GRAD(Rho)| 0.3868516E-14 GRAD(Rho)x -0.3285463E-15 GRAD(Rho)y -0.3027440E-14 GRAD(Rho)z -0.2385808E-14 Laplacian 0.1462392E+00 (-1/4)Del**2(Rho)) -0.3655980E-01 Diamond 0.2791550E-01 Metallicity 0.2009437E+01 Ellipticity -0.3320532E+01 Gb(Abramov) 0.3661730E-01 Vb(Abramov) -0.3667480E-01 Hb(Abramov) -0.5750019E-04 Ex_ueg -0.9381488E-02 Ec_ueg -0.1754490E-02 Delta_ex -0.9802382E-02 Delta_ec 0.1817780E-02 Delta_et -0.1759570E-01 Pxc 0.5347131E+01 Qxc -0.5392502E+01 3,+1 26 3 -1 0.240099 1.617981 -1.242258 Rho 0.1440944E+00 |GRAD(Rho)| 0.2326939E-15 GRAD(Rho)x -0.2312603E-15 GRAD(Rho)y 0.2385753E-16 GRAD(Rho)z -0.9795089E-17 Laplacian 0.5336519E+00 (-1/4)Del**2(Rho)) -0.1334130E+00 Diamond 0.1039771E+01 Metallicity 0.5114075E+01 Ellipticity 0.6745776E-01 Gb(Abramov) 0.2026560E+00 Vb(Abramov) -0.2718990E+00 Hb(Abramov) -0.6924301E-01 Ex_ueg -0.5579321E-01 Ec_ueg -0.8066551E-02 Delta_ex -0.5684495E-01 Delta_ec 0.1384873E-01 Delta_et -0.1836795E+00 Pxc 0.6916613E+01 Qxc -0.4104705E+01 3,-1 27 3 -1 2.364001 -0.234309 -1.922104 Rho 0.2313678E+00 |GRAD(Rho)| 0.3317351E-15 GRAD(Rho)x -0.1470178E-15 GRAD(Rho)y -0.1491320E-15 GRAD(Rho)z 0.2572812E-15 Laplacian 0.8936505E+00 (-1/4)Del**2(Rho)) -0.2234126E+00 Diamond 0.2980860E+01 Metallicity 0.6723834E+01 Ellipticity 0.3295667E-01 Gb(Abramov) 0.3993066E+00 Vb(Abramov) -0.5752006E+00 Hb(Abramov) -0.1758940E+00 Ex_ueg -0.1049032E+00 Ec_ueg -0.1384443E-01 Delta_ex -0.1067025E+00 Delta_ec 0.1952183E-01 Delta_et -0.2682001E+00 Pxc 0.7577286E+01 Qxc -0.5465803E+01 3,-1 28 3 -1 -0.037624 -1.679691 -1.220736 Rho 0.1277184E+00 |GRAD(Rho)| 0.3769188E-13 GRAD(Rho)x 0.2938777E-13 GRAD(Rho)y 0.8708652E-14 GRAD(Rho)z 0.2193618E-13 Laplacian 0.4626845E+00 (-1/4)Del**2(Rho)) -0.1156711E+00 Diamond 0.7722727E+00 Metallicity 0.4824113E+01 Ellipticity 0.7123190E-01 Gb(Abramov) 0.1701158E+00 Vb(Abramov) -0.2245605E+00 Hb(Abramov) -0.5444472E-01 Ex_ueg -0.4750323E-01 Ec_ueg -0.7032826E-02 Delta_ex -0.4777456E-01 Delta_ec 0.1219285E-01 Delta_et -0.1583571E+00 Pxc 0.6754501E+01 Qxc -0.3918243E+01 3,-1 29 3 +1 0.326090 -0.910968 -0.724348 Rho 0.3819198E-01 |GRAD(Rho)| 0.3053789E-16 GRAD(Rho)x 0.3040405E-16 GRAD(Rho)y -0.1107372E-18 GRAD(Rho)z 0.2853828E-17 Laplacian 0.1489312E+00 (-1/4)Del**2(Rho)) -0.3723280E-01 Diamond 0.2880953E-01 Metallicity 0.2004077E+01 Ellipticity -0.3308339E+01 Gb(Abramov) 0.3725810E-01 Vb(Abramov) -0.3728340E-01 Hb(Abramov) -0.2529815E-04 Ex_ueg -0.9499073E-02 Ec_ueg -0.1773404E-02 Delta_ex -0.1000989E-01 Delta_ec 0.1852190E-02 Delta_et -0.1795961E-01 Pxc 0.5356406E+01 Qxc -0.5404354E+01 3,+1 30 3 -1 -0.479956 -0.753273 -0.467454 Rho 0.7488104E-01 |GRAD(Rho)| 0.8791401E-16 GRAD(Rho)x -0.3803009E-16 GRAD(Rho)y -0.7618723E-16 GRAD(Rho)z -0.2186531E-16 Laplacian 0.2786362E+00 (-1/4)Del**2(Rho)) -0.6965905E-01 Diamond 0.2339775E+00 Metallicity 0.3289996E+01 Ellipticity 0.3596850E-01 Gb(Abramov) 0.8463570E-01 Vb(Abramov) -0.9961236E-01 Hb(Abramov) -0.1497665E-01 Ex_ueg -0.2331028E-01 Ec_ueg -0.3830529E-02 Delta_ex -0.2516078E-01 Delta_ec 0.7799432E-02 Delta_et -0.9071332E-01 Pxc 0.6085396E+01 Qxc -0.3225976E+01 3,-1 31 3 -1 1.327664 -1.057419 -1.244457 Rho 0.1445625E+00 |GRAD(Rho)| 0.5935927E-12 GRAD(Rho)x 0.3264659E-12 GRAD(Rho)y 0.4920016E-12 GRAD(Rho)z 0.6088248E-13 Laplacian 0.5332884E+00 (-1/4)Del**2(Rho)) -0.1333221E+00 Diamond 0.1042828E+01 Metallicity 0.5145297E+01 Ellipticity 0.7001457E-01 Gb(Abramov) 0.2032117E+00 Vb(Abramov) -0.2731013E+00 Hb(Abramov) -0.6988961E-01 Ex_ueg -0.5603499E-01 Ec_ueg -0.8096350E-02 Delta_ex -0.5684814E-01 Delta_ec 0.1382292E-01 Delta_et -0.1834138E+00 Pxc 0.6921019E+01 Qxc -0.4112600E+01 3,-1 32 3 -1 0.922473 -0.102798 -0.481162 Rho 0.8109547E-01 |GRAD(Rho)| 0.1169607E-15 GRAD(Rho)x -0.1169515E-15 GRAD(Rho)y -0.1154294E-17 GRAD(Rho)z 0.9046312E-18 Laplacian 0.3085303E+00 (-1/4)Del**2(Rho)) -0.7713257E-01 Diamond 0.2867856E+00 Metallicity 0.3393462E+01 Ellipticity 0.3204750E-01 Gb(Abramov) 0.9504613E-01 Vb(Abramov) -0.1129597E+00 Hb(Abramov) -0.1791355E-01 Ex_ueg -0.2592471E-01 Ec_ueg -0.4194914E-02 Delta_ex -0.2840443E-01 Delta_ec 0.8550114E-02 Delta_et -0.1012469E+00 Pxc 0.6180033E+01 Qxc -0.3322111E+01 3,-1 33 3 -1 0.321898 -0.533214 2.194928 Rho 0.1628252E+00 |GRAD(Rho)| 0.1356056E-15 GRAD(Rho)x -0.7281385E-16 GRAD(Rho)y 0.1140237E-15 GRAD(Rho)z 0.9253597E-17 Laplacian 0.9877027E+00 (-1/4)Del**2(Rho)) -0.2469257E+00 Diamond 0.2557958E+01 Metallicity 0.3387321E+01 Ellipticity 0.3103844E-01 Gb(Abramov) 0.3040199E+00 Vb(Abramov) -0.3611140E+00 Hb(Abramov) -0.5709418E-01 Ex_ueg -0.6566701E-01 Ec_ueg -0.9269504E-02 Delta_ex -0.1113599E+00 Delta_ec 0.3011416E-01 Delta_et -0.4196820E+00 Pxc 0.7084199E+01 Qxc -0.3697926E+01 3,-1 34 3 -1 -0.026745 -0.037639 1.219828 Rho 0.7372779E-01 |GRAD(Rho)| 0.5639009E-16 GRAD(Rho)x 0.9303606E-17 GRAD(Rho)y 0.1794930E-17 GRAD(Rho)z 0.5558833E-16 Laplacian 0.2585412E+00 (-1/4)Del**2(Rho)) -0.6463530E-01 Diamond 0.2157921E+00 Metallicity 0.3455165E+01 Ellipticity 0.4633745E-01 Gb(Abramov) 0.8031114E-01 Vb(Abramov) -0.9598698E-01 Hb(Abramov) -0.1567584E-01 Ex_ueg -0.2283285E-01 Ec_ueg -0.3763333E-02 Delta_ex -0.2333443E-01 Delta_ec 0.7385819E-02 Delta_et -0.8569688E-01 Pxc 0.6067187E+01 Qxc -0.3159356E+01 3,-1 35 3 -1 1.465274 0.753029 -1.272444 Rho 0.1390397E+00 |GRAD(Rho)| 0.4787563E-14 GRAD(Rho)x 0.1951374E-14 GRAD(Rho)y -0.4303361E-14 GRAD(Rho)z 0.7707051E-15 Laplacian 0.5170787E+00 (-1/4)Del**2(Rho)) -0.1292697E+00 Diamond 0.9637640E+00 Metallicity 0.4973031E+01 Ellipticity 0.6663095E-01 Gb(Abramov) 0.1933235E+00 Vb(Abramov) -0.2573773E+00 Hb(Abramov) -0.6405379E-01 Ex_ueg -0.5319900E-01 Ec_ueg -0.7745631E-02 Delta_ex -0.5458760E-01 Delta_ec 0.1350777E-01 Delta_et -0.1781324E+00 Pxc 0.6868258E+01 Qxc -0.4041201E+01 3,-1 36 3 -1 -1.528366 -0.626264 -1.185317 Rho 0.1262416E+00 |GRAD(Rho)| 0.4120245E-16 GRAD(Rho)x -0.2303252E-16 GRAD(Rho)y -0.2748453E-16 GRAD(Rho)z -0.2029152E-16 Laplacian 0.4592848E+00 (-1/4)Del**2(Rho)) -0.1148212E+00 Diamond 0.7552442E+00 Metallicity 0.4766525E+01 Ellipticity 0.6934811E-01 Gb(Abramov) 0.1677638E+00 Vb(Abramov) -0.2207064E+00 Hb(Abramov) -0.5294262E-01 Ex_ueg -0.4677226E-01 Ec_ueg -0.6940466E-02 Delta_ex -0.4728219E-01 Delta_ec 0.1212076E-01 Delta_et -0.1570893E+00 Pxc 0.6739066E+01 Qxc -0.3900925E+01 3,-1 37 3 -1 -0.334360 2.278595 1.259533 Rho 0.1781811E-01 |GRAD(Rho)| 0.1754382E-16 GRAD(Rho)x -0.1273938E-16 GRAD(Rho)y 0.8131516E-18 GRAD(Rho)z -0.1203464E-16 Laplacian 0.6493860E-01 (-1/4)Del**2(Rho)) -0.1623465E-01 Diamond 0.1139146E-01 Metallicity 0.1289871E+01 Ellipticity 0.1190460E+00 Gb(Abramov) 0.1431320E-01 Vb(Abramov) -0.1239175E-01 Hb(Abramov) 0.1921450E-02 Ex_ueg -0.3437166E-02 Ec_ueg -0.7344022E-03 Delta_ex -0.4727025E-02 Delta_ec 0.2947388E-02 Delta_et -0.2310505E-01 Pxc 0.4680223E+01 Qxc -0.1603801E+01 3,-1 38 3 -1 0.234876 0.582042 2.085283 Rho 0.1194657E+00 |GRAD(Rho)| 0.1379548E-15 GRAD(Rho)x -0.2994473E-16 GRAD(Rho)y 0.1338569E-15 GRAD(Rho)z 0.1473721E-16 Laplacian 0.5538915E+00 (-1/4)Del**2(Rho)) -0.1384729E+00 Diamond 0.1011748E+01 Metallicity 0.3605182E+01 Ellipticity 0.7024157E-01 Gb(Abramov) 0.1755186E+00 Vb(Abramov) -0.2125643E+00 Hb(Abramov) -0.3704569E-01 Ex_ueg -0.4345530E-01 Ec_ueg -0.6518612E-02 Delta_ex -0.5842422E-01 Delta_ec 0.1864809E-01 Delta_et -0.2457158E+00 Pxc 0.6666342E+01 Qxc -0.3132986E+01 3,-1 39 3 -1 -0.726851 -0.001161 2.103553 Rho 0.1616672E+00 |GRAD(Rho)| 0.3592905E-16 GRAD(Rho)x -0.3476656E-16 GRAD(Rho)y 0.1055041E-17 GRAD(Rho)z -0.9003896E-17 Laplacian 0.9766559E+00 (-1/4)Del**2(Rho)) -0.2441640E+00 Diamond 0.2498590E+01 Metallicity 0.3385126E+01 Ellipticity 0.2204068E-01 Gb(Abramov) 0.3005303E+00 Vb(Abramov) -0.3568966E+00 Hb(Abramov) -0.5636631E-01 Ex_ueg -0.6504506E-01 Ec_ueg -0.9194519E-02 Delta_ex -0.1098451E+00 Delta_ec 0.2967906E-01 Delta_et -0.4127993E+00 Pxc 0.7074330E+01 Qxc -0.3701098E+01 3,-1 40 3 -1 2.517329 -0.224377 -0.429880 Rho 0.2437374E+00 |GRAD(Rho)| 0.1665551E-15 GRAD(Rho)x -0.8131516E-16 GRAD(Rho)y -0.7264155E-17 GRAD(Rho)z -0.1451747E-15 Laplacian 0.8660506E+00 (-1/4)Del**2(Rho)) -0.2165126E+00 Diamond 0.3139311E+01 Metallicity 0.7567287E+01 Ellipticity 0.3524418E-02 Gb(Abramov) 0.4174107E+00 Vb(Abramov) -0.6183087E+00 Hb(Abramov) -0.2008980E+00 Ex_ueg -0.1124470E+00 Ec_ueg -0.1469785E-01 Delta_ex -0.1051582E+00 Delta_ec 0.1921933E-01 Delta_et -0.2671422E+00 Pxc 0.7650575E+01 Qxc -0.5471483E+01 3,-1 41 3 -1 -1.393138 -2.080202 -0.395997 Rho 0.2342381E+00 |GRAD(Rho)| 0.3871190E-15 GRAD(Rho)x 0.3110576E-15 GRAD(Rho)y 0.1805739E-15 GRAD(Rho)z -0.1431689E-15 Laplacian 0.8124788E+00 (-1/4)Del**2(Rho)) -0.2031197E+00 Diamond 0.2838710E+01 Metallicity 0.7549133E+01 Ellipticity 0.7950911E-02 Gb(Abramov) 0.3909761E+00 Vb(Abramov) -0.5788324E+00 Hb(Abramov) -0.1878564E+00 Ex_ueg -0.1066420E+00 Ec_ueg -0.1404172E-01 Delta_ex -0.9780781E-01 Delta_ec 0.1854884E-01 Delta_et -0.2587195E+00 Pxc 0.7594657E+01 Qxc -0.5272987E+01 3,-1 42 3 -1 -1.341727 -1.920156 -1.870209 Rho 0.2215934E+00 |GRAD(Rho)| 0.7302049E-15 GRAD(Rho)x -0.2134523E-15 GRAD(Rho)y -0.2709963E-15 GRAD(Rho)z -0.6435824E-15 Laplacian 0.8447481E+00 (-1/4)Del**2(Rho)) -0.2111870E+00 Diamond 0.2687979E+01 Metallicity 0.6619331E+01 Ellipticity 0.3507986E-01 Gb(Abramov) 0.3737775E+00 Vb(Abramov) -0.5363680E+00 Hb(Abramov) -0.1625905E+00 Ex_ueg -0.9903627E-01 Ec_ueg -0.1317601E-01 Delta_ex -0.9981241E-01 Delta_ec 0.1882332E-01 Delta_et -0.2587099E+00 Pxc 0.7516409E+01 Qxc -0.5302593E+01 3,-1 43 3 -1 0.239732 1.996075 1.990607 Rho 0.3364695E+00 |GRAD(Rho)| 0.3196661E-14 GRAD(Rho)x 0.1330502E-14 GRAD(Rho)y -0.2584780E-14 GRAD(Rho)z 0.1329404E-14 Laplacian -0.1679198E+01 (-1/4)Del**2(Rho)) 0.4197994E+00 Diamond 0.6183807E+01 Metallicity -0.6679658E+01 Ellipticity 0.8987052E-02 Gb(Abramov) 0.1874865E+00 Vb(Abramov) -0.7947725E+00 Hb(Abramov) -0.6072859E+00 Ex_ueg -0.1728407E+00 Ec_ueg -0.2136377E-01 Delta_ex 0.1707076E+00 Delta_ec 0.5829514E-01 Delta_et -0.1413657E+01 Pxc 0.8090368E+01 Qxc 0.2928333E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 36 26 35 21 20 22 28 41 42 30 31 27 40 32 37 34 33 39 38 43 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 18 1.939334 1.974826 1.943799 1.957679 1.754467 1.746846 2.207015 1.970315 1.727065 1.746783 2.207149 1.943683 1.756593 1.738299 2.190085 2.114377 1.897785 1.586199 1.589430 1.718438 0.980426 1.939778 1.975440 1.944296 1.958184 1.754492 1.746905 2.207650 1.970940 1.727143 1.746833 2.207850 1.944118 1.756620 1.738362 2.190749 2.149339 1.897813 1.586243 1.589479 1.718974 0.980501 23 23 23 23 21 21 25 23 21 21 25 23 21 21 25 27 22 21 20 21 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W Mo O W O O O O O O O Si O O O H -0.9410 -0.9687 2.3306 2.1614 -0.9395 2.3223 -0.7083 -0.8031 -0.7833 -0.8017 -0.8155 -0.7214 -1.1804 1.6136 -1.1045 -1.0952 -0.8703 0.3049 1.9475 1.9461 2.1237 2.0044 1.9474 2.1221 1.9785 1.9587 1.9640 1.9597 1.9652 1.9714 1.9144 2.4937 1.8950 1.8923 1.8612 0.5722 4.9605 4.9867 6.1322 6.1281 4.9589 6.1293 4.6954 4.8114 4.7833 4.8086 4.8142 4.7193 5.2317 7.3090 5.1875 5.1806 4.9766 0.1229 0.0330 0.0359 3.3867 3.7061 0.0331 3.3997 0.0343 0.0330 0.0361 0.0334 0.0361 0.0307 0.0343 0.5837 0.0220 0.0223 0.0325 0.0000 0.0000 0.0000 14.0267 0.0000 0.0000 14.0266 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 O O W Mo O W O O O O O O O Si O O O H -1.071594 -0.952108 2.393894 3.065235 -1.071789 2.392944 -1.010731 -0.862192 -0.839397 -0.857154 -0.820218 -1.012828 -1.140738 1.705583 -1.147636 -1.149258 -0.660000 0.037988 -0.884719 -0.783698 1.899667 2.305608 -0.888616 1.912482 -0.763848 -0.755640 -0.695471 -0.743363 -0.687114 -0.799004 -0.736142 1.445457 -1.136293 -1.163886 -0.859345 0.333925 -0.903136 -0.815512 1.902138 2.321764 -0.927040 1.915801 -0.740430 -0.753496 -0.654819 -0.744315 -0.693593 -0.787833 -0.673708 1.142343 -1.064534 -1.085310 -0.866529 0.428210 0.05235022 2.71071667 -7.86824723 8.32226170 6.59601024 4.61760794 3.95136565 19.61150073 10.42605121 -26.20751097 -112.9954 132.0342 -20.5743 -134.9520 -15.7241 -152.2116 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 0 Apr15-2024 11:44:36 Nodes: 1 Procs: 1 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:44:37 Nodes: 1 Procs: 1 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 11:44:38 Nodes: 1 Procs: 1 Apr15-2024 11:44:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 11:44:41 Nodes: 1 Procs: 1 Apr15-2024 11:44:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 11:44:42 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -5.29051905 -5.50585920 -5.37039932 -5.55930975 -5.58315237 -5.59045984 -5.59072016 -5.59170111 -5.59288465 -5.59322945 -5.59344248 -5.59354922 -5.59360952 -5.59365432 -5.59368368 -5.59367176 -5.59367519 -5.59367364 GEOMETRY CONVERGED