ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:33:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.46 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 11:33:28 Nodes: 1 Procs: 1 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:33:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 0.67 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 11:33:28 Nodes: 1 Procs: 1 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 0 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:33:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.06 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 0 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:33:30 Nodes: 1 Procs: 1 Apr15-2024 11:33:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:33:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 1.88 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 11:33:28 Nodes: 1 Procs: 1 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 0 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:33:30 Nodes: 1 Procs: 1 Apr15-2024 11:33:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 11:33:32 Nodes: 1 Procs: 1 Apr15-2024 11:33:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:33:35 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.81 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 11:33:28 Nodes: 1 Procs: 1 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 0 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:33:30 Nodes: 1 Procs: 1 Apr15-2024 11:33:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 11:33:32 Nodes: 1 Procs: 1 Apr15-2024 11:33:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 11:33:35 Nodes: 1 Procs: 1 Apr15-2024 11:33:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:33:37 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2-1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1OSiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;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:17,15,16,7,12,8,9,10,11,13,5,1,2,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 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 11:33:36 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr15-2024 11:33:33 1 1 Tungsten TZP 4d t21.Ta ADF 2019 Apr15-2024 11:33:31 1 1 Tantalum TZP 4d t21.Si ADF 2019 Apr15-2024 11:33:29 1 1 Silicon TZP 1s t21.H ADF 2019 Apr15-2024 11:33:28 1 1 Hydrogen TZP 1 1 -5.52019268 0.22073551 0.00100000 F 0.10149999 0.00066667 F 0.22073551 0.10149999 0.25530044 0.01000000 F 0.08635385 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.8892,.2391,-1.537;1.1107,1.5243,-1.4728;-.768,1.7228,-1.1291;-1.1354,-1.5426,-1.2183;.7866,-1.7332,-1.5546;1.8694,-.222,-1.1451;-1.8136,-2.4998,.2625;3.0964,-.3203,-2.5606;2.915,-.3749,.3853;-1.2504,2.8686,-2.5271;-1.1937,2.6893,.4099;-1.8341,-2.4982,-2.7192;-.0237,-.0367,.2164;-.0115,-.0201,1.9875;1.235,-.9891,2.5609;-1.4762,-.3694,2.7158;.3488,1.6266,2.394;.3003,2.1838,1.5861;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;17,13,15,16,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;2.1,3.1,4.1 2 2 -5.71323396 0.15334455 0.00100000 F 0.06538133 0.00066667 F 0.15334455 0.06538133 0.30049229 0.01000000 F 0.11613900 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.903,.2653,-1.5083;1.0954,1.5542,-1.5369;-.7802,1.7223,-1.1677;-1.1107,-1.5459,-1.1224;.8564,-1.7212,-1.4905;1.8724,-.1791,-1.153;-1.7011,-2.398,.2387;2.9026,-.2672,-2.4492;2.8674,-.2454,.113;-1.2048,2.6611,-2.4562;-1.172,2.6658,.1094;-1.7339,-2.4323,-2.4969;.0089,.0307,.2296;-.0372,-.0766,2.0127;.9869,-1.1667,2.4825;-1.5229,-.2392,2.4738;.5079,1.4743,2.5309;.3342,2.1462,1.8452;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;17,13,15,16,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;2.1,3.1,4.1 3 3 -5.70796680 0.32965397 0.00100000 F 0.10455493 0.00066667 F 0.32965397 0.10455493 0.08736867 0.01000000 F 0.03074953 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9144,.2568,-1.5059;1.0965,1.5613,-1.5357;-.7851,1.7226,-1.163;-1.1118,-1.5496,-1.1203;.8546,-1.73,-1.4906;1.872,-.177,-1.1514;-1.721,-2.4358,.281;2.9516,-.2657,-2.516;2.9415,-.2466,.2004;-1.2321,2.7114,-2.5216;-1.2012,2.7217,.1909;-1.7486,-2.4563,-2.5335;.0079,.0314,.2301;-.043,-.0859,2.0079;.9891,-1.1984,2.4958;-1.5555,-.2193,2.4889;.5307,1.472,2.4935;.3353,2.1354,1.8041;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;17,13,15,16,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;2.1,3.1,4.1 4 4 -5.77790191 0.04308441 0.00100000 F 0.01723889 0.00066667 F 0.04308441 0.01723889 0.21417242 0.01000000 F 0.05696856 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O1SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9352,.2339,-1.478;1.0829,1.5682,-1.4841;-.8072,1.7027,-1.1101;-1.1018,-1.5774,-1.1404;.8764,-1.7404,-1.4979;1.8708,-.1747,-1.1288;-1.7226,-2.5451,.2314;2.9598,-.2141,-2.5157;2.9516,-.2591,.2362;-1.2516,2.732,-2.4692;-1.2248,2.667,.2969;-1.7198,-2.4486,-2.6089;-.0013,-.0019,.2311;-.068,-.0685,2.0087;.9145,-1.2114,2.5617;-1.5939,-.0051,2.5136;.6606,1.473,2.3414;.376,2.1178,1.667;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;17,13,15,16,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;2.1,3.1,4.1 5 5 -5.78537536 0.03491610 0.00100000 F 0.00751557 0.00066667 F 0.03491610 0.00751557 0.14129929 0.01000000 F 0.03525388 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O3SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s6;s13;s14;s14;s14;s17;/rC:-1.9523,.2267,-1.4508;1.0897,1.5552,-1.4886;-.8035,1.6882,-1.1;-1.1017,-1.595,-1.1377;.8863,-1.771,-1.4957;1.8742,-.1952,-1.1387;-1.7259,-2.5968,.2163;2.947,-.2126,-2.5469;2.9758,-.288,.2228;-1.2386,2.731,-2.4619;-1.1909,2.6524,.3233;-1.7152,-2.4283,-2.6314;.0112,-.0124,.2048;-.0591,-.0393,1.9851;.9015,-1.186,2.5606;-1.5884,.0515,2.4753;.717,1.4894,2.31;.2393,2.1783,1.8083;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.3,15.4 6 6 -5.78872252 0.03159258 0.00100000 F 0.00810302 0.00066667 F 0.03159258 0.00810302 0.22116099 0.01000000 F 0.05728163 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9737,.2272,-1.3773;1.1074,1.5301,-1.4791;-.7847,1.6658,-1.0515;-1.1019,-1.6174,-1.1206;.8999,-1.822,-1.4853;1.8831,-.2361,-1.1517;-1.7309,-2.6685,.1888;2.9131,-.2137,-2.5897;3.0211,-.3546,.1798;-1.2074,2.7326,-2.3995;-1.1231,2.6307,.3849;-1.7099,-2.3635,-2.652;.0469,-.0394,.1692;-.0389,.0047,1.951;.9193,-1.0986,2.5959;-1.5899,.1003,2.3411;.718,1.5621,2.1963;.0182,2.2086,1.9546;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 7 7 -5.78990727 0.02745228 0.00100000 F 0.00725862 0.00066667 F 0.02745228 0.00725862 0.29461309 0.01000000 F 0.06604693 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9808,.2132,-1.4226;1.071,1.5615,-1.4852;-.8272,1.6752,-1.0921;-1.0948,-1.6086,-1.1178;.9081,-1.7836,-1.4571;1.869,-.1862,-1.1261;-1.7225,-2.6393,.2032;2.9212,-.1858,-2.542;2.98,-.2675,.2189;-1.2525,2.6988,-2.4644;-1.2369,2.666,.2965;-1.6713,-2.4058,-2.6358;.0162,-.0098,.18;-.063,-.0175,1.9681;.8133,-1.2259,2.5408;-1.5951,.1577,2.4041;.8189,1.4457,2.3114;.3128,2.1602,1.8748;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 8 8 -5.79038231 0.02238741 0.00100000 F 0.00437307 0.00066667 F 0.02238741 0.00437307 0.08264667 0.01000000 F 0.01865264 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.983,.2207,-1.401;1.0819,1.5558,-1.478;-.8162,1.674,-1.0746;-1.0965,-1.608,-1.1114;.9079,-1.7952,-1.4564;1.8722,-.1988,-1.1273;-1.7298,-2.6491,.1992;2.9127,-.1944,-2.5523;2.9925,-.291,.2095;-1.2378,2.7009,-2.4458;-1.2072,2.6618,.3207;-1.6749,-2.383,-2.6393;.0276,-.0165,.173;-.0533,-.0169,1.9628;.8464,-1.2002,2.5499;-1.5916,.1375,2.3801;.7852,1.4781,2.2786;.2301,2.1723,1.8668;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 9 9 -5.79125329 0.02125736 0.00100000 F 0.00386161 0.00066667 F 0.02125736 0.00386161 0.14763710 0.01000000 F 0.03412746 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9884,.2372,-1.354;1.1032,1.5457,-1.4713;-.7935,1.6731,-1.046;-1.0979,-1.6032,-1.0919;.9093,-1.8191,-1.4454;1.8779,-.2217,-1.1293;-1.7431,-2.6657,.1956;2.892,-.2155,-2.5737;3.0182,-.3271,.1879;-1.2109,2.6984,-2.4189;-1.1486,2.6681,.3557;-1.6762,-2.3347,-2.64;.0511,-.0242,.1536;-.0412,-.0104,1.9511;.9059,-1.1469,2.5482;-1.5908,.0812,2.3391;.717,1.5313,2.2327;.0825,2.1816,1.8612;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 10 10 -5.79192198 0.01509142 0.00100000 F 0.00318670 0.00066667 F 0.01509142 0.00318670 0.02392753 0.01000000 F 0.00853338 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-1.9966,.2402,-1.3304;1.1038,1.5466,-1.472;-.7931,1.672,-1.0405;-1.0954,-1.6007,-1.0791;.9146,-1.8278,-1.4267;1.8775,-.2231,-1.1262;-1.7475,-2.6783,.1914;2.878,-.2185,-2.5803;3.0293,-.3211,.1815;-1.2105,2.6847,-2.422;-1.1453,2.6813,.3527;-1.6632,-2.3117,-2.6401;.0581,-.0226,.1426;-.0427,-.0104,1.9482;.9013,-1.1502,2.5426;-1.596,.0812,2.3151;.7152,1.5276,2.2339;.079,2.1789,1.864;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 11 11 -5.79216914 0.00957810 0.00100000 F 0.00252869 0.00066667 F 0.00957810 0.00252869 0.04069597 0.01000000 F 0.01779944 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0091,.2483,-1.2907;1.1034,1.5528,-1.4758;-.7934,1.675,-1.0362;-1.0892,-1.5894,-1.0528;.9239,-1.8371,-1.387;1.8757,-.2192,-1.1177;-1.7542,-2.6904,.1892;2.8523,-.2293,-2.5881;3.0465,-.2953,.1736;-1.2179,2.6557,-2.437;-1.143,2.7136,.3371;-1.6359,-2.271,-2.6344;.0677,-.0142,.1261;-.0509,-.019,1.9489;.8886,-1.1709,2.5229;-1.6098,.0637,2.2845;.7049,1.5083,2.2557;.1067,2.1664,1.8364;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 12 12 -5.79240422 0.00737582 0.00100000 F 0.00186724 0.00066667 F 0.00737582 0.00186724 0.02108414 0.01000000 F 0.00834673 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0143,.2502,-1.2715;1.1023,1.5528,-1.4808;-.7935,1.6751,-1.0375;-1.0855,-1.5852,-1.0432;.9287,-1.8438,-1.368;1.8752,-.2193,-1.1173;-1.756,-2.7011,.1833;2.8399,-.2363,-2.5962;3.0565,-.281,.167;-1.2239,2.6429,-2.4466;-1.1374,2.7261,.3285;-1.6237,-2.2499,-2.6354;.0714,-.0113,.1203;-.0559,-.0213,1.9512;.8802,-1.178,2.5198;-1.6175,.0614,2.2696;.7036,1.5,2.2655;.1163,2.1669,1.8461;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 13 13 -5.79247498 0.00544989 0.00100000 F 0.00155679 0.00066667 F 0.00544989 0.00155679 0.03066321 0.01000000 F 0.01028000 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0175,.2525,-1.2513;1.1026,1.546,-1.488;-.7906,1.675,-1.0399;-1.0812,-1.5798,-1.0372;.9322,-1.8554,-1.3484;1.8756,-.2255,-1.1213;-1.7612,-2.7164,.1675;2.8261,-.2526,-2.6099;3.0687,-.2684,.155;-1.2304,2.6358,-2.4528;-1.1163,2.733,.3262;-1.6113,-2.2192,-2.6434;.075,-.0104,.1197;-.06,-.0217,1.9592;.8855,-1.17,2.527;-1.6243,.0467,2.264;.689,1.5034,2.2707;.1047,2.175,1.8576;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 14 14 -5.79258773 0.00501468 0.00100000 F 0.00108287 0.00066667 F 0.00501468 0.00108287 0.01977198 0.01000000 F 0.00671606 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0202,.2538,-1.2428;1.1001,1.5394,-1.4941;-.7908,1.6752,-1.0425;-1.0793,-1.5758,-1.0356;.9334,-1.8625,-1.3348;1.8748,-.23,-1.1237;-1.7671,-2.7251,.1536;2.8185,-.2649,-2.6167;3.0731,-.26,.1485;-1.2359,2.6361,-2.4542;-1.104,2.7336,.3267;-1.598,-2.1995,-2.6521;.0753,-.0102,.1236;-.0602,-.0214,1.9665;.8911,-1.1639,2.536;-1.6255,.0372,2.267;.6807,1.5075,2.2741;.1002,2.1788,1.8552;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 15 15 -5.79268498 0.00422638 0.00100000 F 0.00110760 0.00066667 F 0.00422638 0.00110760 0.02084748 0.01000000 F 0.00738281 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0241,.2565,-1.2356;1.0954,1.5305,-1.5036;-.7922,1.6758,-1.0451;-1.0779,-1.5712,-1.0333;.9348,-1.8694,-1.3201;1.8738,-.2348,-1.1246;-1.7765,-2.7309,.1398;2.8125,-.2792,-2.6203;3.0756,-.2538,.1442;-1.2415,2.6402,-2.4523;-1.0933,2.7335,.3275;-1.58,-2.1786,-2.6608;.0752,-.0093,.1292;-.0579,-.0201,1.9725;.9008,-1.1563,2.5423;-1.6242,.0239,2.2719;.6729,1.5133,2.2769;.0929,2.1782,1.8459;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 16 16 -5.79278766 0.00396756 0.00100000 F 0.00097712 0.00066667 F 0.00396756 0.00097712 0.03747809 0.01000000 F 0.01327743 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0309,.2628,-1.2224;1.0852,1.5132,-1.5259;-.7951,1.6773,-1.048;-1.0751,-1.5633,-1.0263;.939,-1.8815,-1.2909;1.873,-.2434,-1.1256;-1.7956,-2.739,.1171;2.8037,-.3049,-2.6249;3.0809,-.244,.1365;-1.2528,2.6492,-2.4457;-1.0769,2.7335,.3303;-1.5463,-2.1411,-2.6726;.077,-.0071,.1371;-.0524,-.0179,1.9777;.917,-1.1444,2.5498;-1.6198,.0017,2.276;.658,1.5234,2.2838;.0775,2.1735,1.8286;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 17 17 -5.79288438 0.00301588 0.00100000 F 0.00078682 0.00066667 F 0.00301588 0.00078682 0.01541494 0.01000000 F 0.00531516 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0338,.2656,-1.2208;1.0776,1.5053,-1.5398;-.7986,1.6787,-1.0506;-1.0736,-1.5604,-1.0218;.9425,-1.8856,-1.2755;1.873,-.2452,-1.1243;-1.8057,-2.7396,.1099;2.8039,-.315,-2.623;3.0815,-.2361,.1371;-1.2604,2.6544,-2.4439;-1.0759,2.7339,.3298;-1.5318,-2.1296,-2.674;.0772,-.0043,.1393;-.0501,-.0186,1.9758;.9206,-1.146,2.545;-1.6176,-.0025,2.2763;.6589,1.5226,2.2877;.0787,2.1705,1.8276;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 18 18 -5.79285817 0.00215939 0.00100000 F 0.00072576 0.00066667 F 0.00215939 0.00072576 0.01899643 0.01000000 F 0.00631128 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.035,.2687,-1.2193;1.0685,1.4968,-1.5588;-.8023,1.6815,-1.0525;-1.0709,-1.5586,-1.014;.9486,-1.8889,-1.2596;1.875,-.2458,-1.1227;-1.8144,-2.7383,.109;2.8086,-.3239,-2.6193;3.0825,-.2228,.1398;-1.2708,2.6612,-2.4411;-1.0751,2.7343,.3312;-1.5219,-2.1234,-2.6692;.0789,.0005,.1381;-.05,-.0221,1.9676;.917,-1.155,2.533;-1.6175,-.0013,2.2686;.6618,1.5171,2.2906;.0834,2.1682,1.8334;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 19 19 -5.79284809 0.00247475 0.00100000 F 0.00059032 0.00066667 T 0.00247475 0.00059032 0.01346963 0.01000000 F 0.00524153 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0363,.2719,-1.2139;1.0632,1.4892,-1.5723;-.8033,1.6846,-1.0549;-1.0693,-1.5554,-1.0079;.9512,-1.8928,-1.2476;1.8759,-.2481,-1.1236;-1.8203,-2.7394,.1059;2.8084,-.3351,-2.6204;3.0841,-.2111,.1382;-1.2779,2.6656,-2.4407;-1.0651,2.7369,.3314;-1.5117,-2.1135,-2.6676;.0808,.0043,.1375;-.0505,-.025,1.9657;.9192,-1.1564,2.5296;-1.6188,-.0112,2.2643;.6556,1.5155,2.2952;.0811,2.1681,1.8358;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 20 20 -5.79279139 0.00171681 0.00100000 F 0.00042343 0.00066667 T 0.00171681 0.00042343 0.01402625 0.01000000 F 0.00554899 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0368,.2751,-1.2076;1.0588,1.4822,-1.5863;-.8033,1.6886,-1.0575;-1.0679,-1.5524,-1.0004;.9535,-1.896,-1.2382;1.8772,-.2498,-1.1255;-1.8224,-2.74,.1075;2.8097,-.3458,-2.622;3.0849,-.198,.1365;-1.2845,2.6705,-2.4405;-1.0516,2.7412,.3313;-1.5053,-2.1057,-2.6632;.0835,.0091,.1355;-.0525,-.029,1.9635;.9195,-1.1586,2.5262;-1.6221,-.0236,2.2556;.6471,1.5125,2.3013;.0785,2.1676,1.8387;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 21 21 CONVERGED -5.79276446 0.00087133 0.00100000 T 0.00026763 0.00066667 T 0.00087133 0.00026763 0.00581873 0.01000000 T 0.00186746 0.00666667 T NOSYM -4 O O W Ta O W O O O O O O O Si O O O H 15.99491400 15.99491400 183.95093200 180.94799600 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 1.000000 298.150000 8823.3034 9148.5177 11093.7475 1 NOSYM 298.15 45.863 35.148 71.288 152.298 0.889 0.889 44.083 45.861 2.981 2.981 63.796 69.757 2608.24 182.57 2908.54 1.434693 -20.954 34.399 46.569 70.026 76.939 96.780 110.159 123.575 140.291 147.413 148.730 170.826 177.222 182.966 188.988 193.804 211.109 234.318 261.202 283.704 289.307 309.902 320.912 334.003 341.024 347.203 401.953 422.197 437.166 456.468 519.561 528.292 552.007 598.305 619.058 682.792 688.089 694.428 786.549 845.151 855.899 865.327 904.159 911.375 925.823 1000.880 1080.371 3525.938 O O W Ta O W O O O O O O O Si O O O H 0.003 -0.053 -0.043 0.004 0.039 0.057 -0.013 -0.025 0.023 0.003 -0.031 -0.039 0.002 0.048 -0.132 0.006 0.035 0.006 0.062 0.086 0.127 0.086 0.114 0.051 -0.059 -0.041 0.073 -0.012 -0.032 0.015 -0.000 -0.023 0.014 -0.101 -0.170 0.030 -0.032 -0.036 -0.012 -0.015 0.053 -0.014 -0.329 -0.223 -0.026 0.004 0.548 0.080 0.419 -0.115 -0.103 0.434 0.007 0.063 -0.047 0.027 0.182 -0.087 -0.121 -0.266 -0.007 -0.002 0.005 0.042 0.038 0.109 0.045 0.002 0.013 0.040 -0.002 -0.093 0.099 -0.107 -0.005 0.136 -0.091 -0.028 -0.041 0.138 -0.015 -0.148 -0.005 0.050 0.248 0.048 0.016 0.050 0.178 0.063 0.084 0.044 -0.016 -0.207 -0.077 -0.050 -0.435 -0.230 0.038 -0.270 0.051 -0.389 -0.126 -0.175 0.207 0.028 -0.097 0.124 -0.052 0.004 0.001 -0.132 -0.130 -0.210 -0.061 0.015 -0.058 0.032 0.039 0.002 0.071 -0.090 0.307 -0.023 -0.024 0.066 -0.223 0.038 -0.172 -0.037 -0.181 0.066 -0.009 0.268 0.041 -0.154 0.086 0.024 0.111 -0.037 0.013 0.316 0.155 -0.108 -0.051 0.041 -0.014 0.124 -0.079 -0.008 0.072 -0.234 -0.235 0.163 0.044 0.203 0.290 -0.152 -0.021 0.304 -0.100 0.036 -0.160 -0.007 0.314 -0.076 -0.148 -0.099 -0.048 -0.087 0.078 -0.009 0.056 -0.071 -0.003 0.005 -0.090 0.050 -0.044 -0.020 -0.029 -0.111 -0.262 0.246 -0.039 0.102 -0.100 -0.032 0.124 -0.098 -0.252 -0.020 0.065 0.105 -0.046 0.024 0.369 -0.182 0.009 -0.045 0.039 0.042 0.184 0.058 0.059 0.285 0.235 0.044 0.184 0.072 0.035 0.228 -0.138 0.013 0.185 -0.174 0.067 -0.036 -0.035 0.034 0.080 0.167 0.008 0.014 0.067 0.062 -0.033 -0.020 0.072 -0.116 0.279 -0.042 -0.032 -0.018 -0.139 -0.047 -0.165 -0.449 -0.057 -0.268 0.258 -0.041 -0.301 0.043 0.011 0.052 -0.087 0.010 0.055 0.320 0.051 -0.112 0.021 -0.012 0.008 -0.085 0.138 0.016 -0.192 0.115 0.149 -0.110 0.269 -0.140 0.009 0.104 -0.052 0.004 0.119 -0.027 -0.104 -0.006 0.201 0.160 0.156 0.278 0.018 -0.072 -0.007 -0.061 0.036 0.059 -0.020 0.088 0.057 0.043 0.065 0.009 -0.149 -0.060 -0.092 -0.111 0.078 -0.086 0.159 -0.028 -0.092 0.187 -0.432 -0.328 -0.176 0.176 -0.238 0.038 0.210 -0.022 -0.038 0.038 -0.041 -0.006 -0.093 -0.049 -0.020 -0.212 -0.286 0.011 -0.042 0.008 0.056 -0.134 0.011 0.021 -0.056 0.178 0.015 0.044 0.223 -0.036 0.074 0.125 -0.031 0.095 -0.091 0.068 -0.026 0.031 0.002 -0.060 -0.191 -0.069 -0.046 0.089 0.328 -0.320 -0.100 -0.166 0.275 0.003 0.015 -0.392 0.022 -0.199 0.003 -0.091 0.125 0.141 -0.094 -0.132 0.310 -0.027 0.080 -0.112 -0.011 0.075 -0.056 -0.021 0.002 -0.056 0.106 0.058 -0.003 -0.124 0.139 -0.066 -0.128 0.172 -0.063 -0.165 0.069 -0.041 0.210 0.021 0.053 -0.219 0.121 -0.008 0.039 -0.075 -0.131 -0.076 -0.080 0.026 0.108 -0.083 0.099 0.074 0.020 -0.214 -0.098 -0.151 -0.115 0.038 -0.029 0.408 0.011 -0.128 -0.175 0.003 0.482 0.200 -0.047 -0.203 -0.093 -0.042 0.122 0.129 -0.045 0.078 0.073 -0.062 0.067 0.059 -0.076 0.043 0.015 -0.271 0.031 0.052 0.105 0.139 0.080 0.005 0.037 0.033 -0.139 0.059 0.062 0.094 0.005 0.030 0.021 -0.065 -0.084 0.103 0.005 0.017 -0.030 0.022 0.020 -0.024 -0.234 -0.287 -0.206 0.236 0.057 0.100 -0.164 0.033 0.149 0.147 0.241 0.122 -0.148 -0.132 0.118 0.170 0.147 -0.021 -0.038 -0.075 -0.136 0.077 0.061 -0.209 0.045 0.082 -0.115 0.052 0.036 -0.333 0.120 0.062 -0.353 0.030 0.041 -0.278 0.057 -0.080 -0.031 -0.012 0.089 0.013 0.047 -0.051 -0.090 -0.057 -0.016 0.035 0.042 0.076 -0.118 0.011 0.064 -0.018 -0.482 0.100 -0.121 -0.009 0.351 -0.052 0.034 -0.111 -0.032 -0.237 0.038 0.078 0.250 -0.162 0.023 0.162 0.026 -0.031 0.073 -0.106 0.119 0.036 -0.049 0.178 -0.046 0.008 0.462 0.018 -0.052 0.093 0.051 -0.051 0.140 0.174 -0.082 -0.062 -0.056 -0.060 0.065 -0.098 -0.039 -0.074 -0.065 -0.024 0.019 -0.046 0.055 -0.031 0.049 0.014 0.006 0.112 -0.035 0.100 -0.163 0.297 0.134 -0.101 0.172 -0.047 0.318 -0.202 -0.075 -0.329 -0.010 0.123 0.069 -0.054 0.068 -0.077 -0.210 0.066 0.153 0.038 -0.124 0.065 0.028 -0.211 0.083 0.063 -0.179 0.016 -0.032 -0.514 -0.002 0.031 -0.097 -0.001 0.025 -0.112 0.093 -0.060 0.063 -0.038 0.050 0.013 0.011 0.077 0.071 0.066 -0.031 0.002 0.085 -0.079 -0.013 -0.072 -0.039 -0.055 -0.316 0.268 0.058 0.190 0.205 0.082 -0.305 -0.202 0.157 -0.147 -0.299 -0.132 0.071 0.382 -0.134 0.318 -0.260 0.011 0.009 0.022 -0.034 0.006 -0.026 -0.051 0.055 -0.022 -0.138 0.011 -0.065 -0.044 -0.082 0.009 -0.015 -0.112 0.018 0.038 -0.054 -0.012 -0.058 0.066 0.093 0.042 0.058 -0.150 0.003 0.068 0.154 0.006 -0.007 -0.074 0.007 -0.170 0.020 0.014 0.158 0.236 0.152 -0.118 0.038 0.028 -0.298 0.134 0.130 0.186 -0.077 0.014 -0.044 -0.242 0.053 0.088 0.046 0.019 0.072 -0.059 -0.104 0.112 -0.080 -0.017 0.064 0.011 0.224 0.046 -0.118 -0.479 0.152 -0.082 -0.253 0.114 -0.119 -0.268 0.042 0.028 0.008 -0.030 -0.060 0.019 -0.060 0.087 0.013 -0.027 -0.024 -0.029 -0.000 -0.022 0.053 0.049 -0.006 -0.007 -0.068 0.050 0.013 0.039 -0.210 -0.007 0.043 0.250 -0.004 0.122 -0.091 -0.160 -0.281 0.214 -0.127 -0.093 -0.111 0.016 0.108 -0.077 0.067 0.141 -0.164 0.039 -0.015 -0.050 0.583 0.087 -0.119 -0.260 0.220 -0.170 -0.018 0.206 -0.126 0.077 -0.005 0.027 0.066 -0.008 -0.018 0.059 0.017 0.008 0.010 0.023 -0.016 0.003 0.062 -0.050 -0.003 0.018 -0.001 0.006 -0.089 0.143 0.092 -0.041 0.058 -0.025 0.065 0.240 -0.048 -0.043 -0.000 0.033 0.148 0.069 0.001 -0.169 0.088 0.008 -0.097 -0.152 -0.046 -0.123 -0.085 -0.034 -0.083 -0.016 0.040 -0.084 -0.114 0.189 -0.096 -0.016 -0.499 -0.120 -0.120 -0.632 0.120 -0.032 0.037 0.032 0.005 -0.020 0.008 -0.000 -0.011 0.096 -0.050 0.003 0.023 -0.091 -0.074 -0.022 -0.014 0.003 -0.380 0.228 -0.023 0.009 0.004 0.021 -0.048 0.113 0.016 -0.036 -0.006 -0.008 -0.287 -0.134 0.033 -0.502 0.366 0.025 0.103 0.029 0.007 0.028 0.056 -0.003 0.021 -0.005 -0.118 0.019 0.100 -0.085 -0.040 0.046 0.230 -0.118 0.066 0.360 0.089 -0.020 0.031 0.137 0.182 0.057 0.055 0.018 -0.008 0.002 0.010 -0.003 -0.053 0.079 0.056 0.003 0.060 -0.009 0.022 -0.000 0.013 0.040 -0.579 0.057 -0.047 -0.278 0.042 -0.566 -0.146 0.094 -0.232 -0.128 0.041 0.015 0.022 -0.021 0.006 0.023 -0.010 -0.025 -0.033 -0.025 -0.055 -0.025 0.046 -0.012 -0.056 0.055 0.012 -0.017 -0.171 -0.040 -0.045 -0.147 0.094 0.005 -0.003 0.043 -0.004 0.053 0.091 0.034 -0.006 -0.068 0.043 -0.001 0.024 -0.092 -0.011 0.004 -0.107 -0.005 0.208 -0.139 -0.004 0.037 0.403 -0.018 -0.010 0.485 -0.015 -0.423 -0.180 0.020 -0.392 -0.130 0.026 0.109 -0.054 -0.016 0.034 -0.055 0.011 -0.001 0.010 0.005 -0.015 -0.023 -0.036 0.005 0.093 0.046 -0.027 0.018 0.057 -0.150 0.017 0.213 0.084 -0.006 -0.014 -0.175 -0.214 -0.621 0.057 0.002 0.033 -0.003 0.000 0.010 -0.027 0.057 0.018 -0.020 0.035 0.027 -0.036 -0.082 -0.099 -0.070 0.186 -0.011 0.085 -0.243 -0.047 0.137 -0.072 -0.048 -0.344 -0.022 0.001 -0.020 -0.025 0.043 0.114 0.203 0.024 -0.014 -0.008 0.040 -0.139 -0.112 0.036 0.001 -0.112 0.106 0.019 0.032 -0.246 -0.063 -0.041 -0.255 0.078 -0.048 -0.549 -0.003 0.015 0.031 -0.009 -0.017 0.029 -0.003 0.014 0.002 0.073 -0.047 0.455 0.021 -0.005 -0.027 0.083 -0.086 -0.047 0.056 0.180 -0.008 -0.057 -0.115 0.034 -0.150 -0.150 -0.025 0.141 0.112 -0.020 -0.290 0.160 0.030 -0.176 0.145 -0.006 -0.015 0.021 0.009 0.009 0.064 0.053 -0.026 -0.120 -0.029 0.153 -0.060 0.018 0.327 0.041 -0.054 0.125 -0.040 -0.542 -0.074 -0.098 -0.045 -0.008 -0.011 0.038 0.027 0.040 0.044 -0.099 0.095 -0.590 -0.016 -0.005 0.042 -0.083 -0.102 -0.147 -0.093 -0.200 0.022 0.153 0.137 -0.100 -0.095 -0.169 -0.019 0.086 0.182 -0.067 0.050 0.012 0.045 -0.046 -0.140 0.052 0.009 -0.016 0.066 0.080 -0.018 -0.076 -0.011 0.087 -0.058 -0.040 0.012 -0.017 -0.114 -0.021 0.023 0.065 -0.023 -0.126 -0.061 -0.075 -0.155 0.015 0.004 0.011 -0.056 -0.074 -0.008 -0.019 0.028 -0.009 -0.001 0.023 0.008 0.175 0.240 0.520 0.026 0.022 0.028 0.070 -0.067 -0.050 0.003 -0.014 0.005 -0.050 0.059 -0.037 0.276 0.486 -0.295 -0.064 -0.096 -0.030 -0.013 -0.082 -0.011 0.142 0.066 0.021 -0.018 0.132 -0.059 -0.039 -0.085 0.060 -0.142 -0.062 0.227 -0.009 0.024 0.071 -0.001 -0.016 -0.011 0.000 0.028 0.000 0.012 -0.008 0.002 -0.031 0.009 -0.118 -0.024 -0.007 0.007 -0.025 0.031 0.019 0.112 -0.006 0.101 0.127 0.033 -0.141 0.030 -0.132 -0.135 0.023 -0.167 0.147 0.050 -0.014 -0.008 -0.078 0.032 -0.010 -0.163 0.100 -0.040 0.009 0.256 -0.034 -0.158 -0.236 0.016 0.330 -0.142 0.056 0.665 0.195 0.139 0.036 0.010 -0.037 -0.049 -0.086 -0.035 -0.010 0.036 0.004 -0.005 -0.014 0.003 -0.024 0.087 -0.130 0.083 -0.004 0.002 0.002 0.029 0.062 -0.498 -0.035 -0.362 -0.373 0.034 0.454 0.029 -0.185 -0.172 0.075 -0.179 0.193 0.055 0.052 -0.037 -0.015 -0.004 -0.038 -0.013 0.068 -0.060 -0.073 0.041 -0.006 0.003 -0.110 0.064 0.055 0.021 0.043 0.171 0.083 -0.013 0.067 0.011 -0.062 -0.037 0.028 0.031 -0.030 0.052 0.002 -0.013 0.002 -0.003 0.025 -0.039 0.077 -0.018 0.006 -0.003 0.025 -0.006 0.014 0.161 -0.020 0.104 0.105 -0.024 -0.124 0.097 -0.315 -0.303 0.196 -0.337 0.358 -0.009 0.015 -0.009 0.060 -0.025 -0.016 0.123 -0.024 0.019 -0.057 -0.178 0.041 0.118 0.119 -0.021 -0.231 0.139 -0.049 -0.375 -0.159 -0.323 -0.050 0.067 0.067 -0.071 -0.095 -0.110 0.024 0.018 -0.002 0.009 0.018 0.007 0.099 -0.040 0.114 0.006 0.033 -0.002 -0.046 -0.083 -0.143 -0.051 0.008 -0.038 -0.045 -0.089 0.049 0.014 -0.073 -0.062 -0.023 -0.092 0.064 -0.102 -0.136 0.079 -0.126 -0.214 -0.035 -0.124 -0.217 -0.005 0.393 0.232 0.009 -0.132 0.390 -0.031 -0.070 -0.281 -0.007 -0.274 -0.221 0.346 -0.187 0.117 0.017 0.109 0.134 -0.071 -0.008 0.019 -0.004 -0.005 -0.031 -0.009 0.044 -0.058 -0.041 0.028 -0.015 -0.006 -0.013 0.013 0.037 0.000 -0.003 -0.048 -0.023 0.014 0.048 -0.040 0.016 -0.036 -0.025 -0.014 0.044 0.007 -0.015 -0.031 -0.090 0.116 -0.135 -0.035 0.039 0.595 0.164 -0.141 -0.176 -0.167 -0.008 -0.264 0.091 0.073 -0.133 0.121 -0.137 -0.506 -0.181 0.192 0.002 -0.127 -0.192 -0.024 0.042 0.006 -0.001 -0.005 0.001 0.001 0.258 -0.130 0.041 -0.009 0.048 0.000 0.019 0.024 -0.000 -0.011 -0.035 0.010 0.035 -0.086 -0.022 -0.035 -0.036 0.014 -0.074 0.024 -0.029 -0.047 -0.057 0.006 -0.298 -0.529 -0.051 0.091 0.147 0.015 -0.165 -0.092 -0.054 0.088 -0.165 -0.079 0.056 0.179 0.137 -0.095 0.236 0.402 0.413 -0.316 0.047 -0.186 0.010 0.070 -0.019 0.002 -0.010 -0.053 0.038 -0.007 0.241 -0.116 0.080 -0.002 0.022 -0.011 0.061 -0.030 0.008 0.037 -0.082 -0.026 -0.065 -0.025 0.041 0.102 0.031 -0.002 0.009 0.025 -0.027 -0.039 0.020 -0.025 0.408 -0.306 0.264 -0.097 0.050 0.121 0.054 0.006 -0.229 -0.150 -0.060 -0.020 0.105 0.051 -0.064 0.258 0.086 -0.199 -0.069 -0.053 -0.084 0.109 0.355 -0.205 -0.020 -0.002 0.017 -0.032 0.010 0.010 0.362 -0.276 -0.129 0.001 -0.008 0.018 0.016 -0.031 -0.009 -0.011 -0.062 0.006 0.012 0.001 0.016 0.050 -0.006 0.004 0.015 0.042 -0.008 -0.005 0.029 0.035 0.191 -0.003 -0.454 -0.020 0.021 -0.024 -0.074 0.082 0.090 0.051 -0.014 0.181 -0.028 -0.101 0.059 -0.167 0.061 0.471 -0.292 0.465 -0.213 0.134 -0.031 -0.016 -0.016 -0.008 0.004 0.016 -0.026 -0.003 -0.299 -0.066 0.133 -0.000 0.019 0.001 -0.008 0.023 0.004 0.036 0.058 -0.017 -0.030 -0.009 0.012 -0.055 -0.079 0.013 0.002 0.024 -0.002 0.037 0.000 0.018 0.607 -0.255 0.065 -0.059 0.014 -0.014 -0.004 0.044 -0.079 -0.049 -0.011 0.094 0.017 -0.020 -0.005 0.175 0.058 -0.084 0.033 -0.031 0.009 0.030 0.011 -0.019 -0.006 0.001 -0.001 0.004 0.003 0.000 -0.076 0.033 0.028 0.002 -0.003 -0.001 -0.005 -0.006 0.002 0.006 0.013 -0.004 0.001 0.003 0.001 0.000 0.006 -0.007 0.032 -0.009 -0.001 -0.005 -0.007 -0.012 0.000 -0.033 -0.015 -0.001 0.017 0.026 -0.014 -0.003 -0.001 -0.006 -0.026 -0.007 0.036 -0.000 -0.058 -0.588 0.051 0.794 0.156 -0.088 0.051 0.090 0.157 -0.160 -0.017 0.000 0.004 0.016 0.015 0.005 -0.257 0.120 0.097 0.009 -0.013 0.003 -0.014 -0.020 -0.003 0.005 0.039 0.009 0.006 0.010 -0.006 0.032 -0.000 0.012 -0.020 0.026 -0.004 -0.018 -0.033 -0.037 -0.091 -0.263 -0.179 0.008 0.015 0.016 -0.013 0.001 -0.004 0.022 0.001 0.011 -0.035 0.007 0.090 0.539 0.004 -0.631 0.210 -0.046 0.041 -0.099 -0.546 0.326 0.007 -0.004 -0.003 -0.001 0.014 0.004 -0.190 -0.169 0.009 -0.007 0.051 -0.001 -0.021 -0.047 0.017 0.057 0.002 -0.037 0.019 -0.033 0.003 -0.058 0.046 -0.006 -0.014 0.021 -0.012 0.007 -0.029 -0.035 0.130 0.109 -0.595 0.003 0.048 0.117 -0.030 0.032 0.022 0.037 -0.004 0.053 -0.050 -0.108 0.026 0.121 -0.055 -0.119 0.380 0.225 0.079 0.623 -0.190 -0.157 -0.065 -0.017 0.005 -0.019 0.011 -0.001 -0.002 -0.472 -0.096 0.005 0.043 -0.001 0.023 0.010 -0.009 -0.049 0.062 -0.002 0.011 -0.031 0.021 -0.031 -0.015 0.028 0.050 -0.017 -0.023 0.048 -0.028 0.011 -0.180 0.050 0.210 0.004 -0.030 -0.044 0.017 -0.020 0.002 -0.014 0.004 -0.022 0.015 0.059 -0.003 0.041 0.027 -0.070 0.295 0.371 0.041 0.141 -0.078 0.003 -0.029 -0.032 -0.001 -0.014 -0.017 -0.007 0.353 0.527 0.044 -0.041 -0.035 0.003 0.038 0.069 -0.052 0.057 -0.014 -0.094 0.054 0.015 0.042 -0.030 0.025 -0.033 -0.004 0.050 0.031 0.008 0.019 0.086 0.037 -0.020 -0.019 0.073 0.182 0.073 -0.068 0.080 -0.045 0.103 -0.005 -0.011 -0.148 -0.366 -0.061 -0.053 -0.253 -0.031 0.200 0.284 0.043 -0.449 0.313 0.019 0.013 -0.041 -0.007 0.001 -0.001 0.001 -0.243 -0.377 -0.038 0.047 0.010 -0.005 0.009 0.005 0.001 -0.051 -0.011 0.098 -0.066 -0.005 -0.047 -0.006 0.049 -0.075 -0.028 0.077 0.067 0.020 -0.028 -0.028 -0.123 0.060 0.139 0.074 0.168 0.038 -0.071 0.069 -0.036 0.104 -0.005 -0.030 -0.128 -0.338 -0.059 -0.158 -0.272 0.042 0.330 0.431 0.046 -0.255 0.140 0.044 -0.007 -0.051 -0.000 -0.005 -0.009 -0.005 0.051 0.108 0.004 0.002 -0.016 0.002 0.016 0.027 -0.033 0.000 -0.017 0.015 -0.004 0.008 -0.009 -0.026 0.052 -0.077 0.002 0.059 0.050 0.033 0.013 0.094 -0.012 0.062 -0.206 -0.099 -0.231 -0.061 0.101 -0.098 0.069 -0.158 0.012 0.038 0.222 0.464 0.089 -0.154 0.248 0.222 -0.005 -0.039 0.016 -0.000 0.000 -0.002 0.001 0.003 0.001 0.008 0.017 -0.100 -0.042 -0.020 0.018 0.003 0.002 0.001 -0.234 -0.367 0.367 0.010 -0.000 -0.014 -0.008 -0.001 -0.007 -0.004 0.010 -0.012 0.002 -0.010 -0.010 0.187 0.236 0.750 -0.040 -0.054 0.011 0.005 0.020 0.015 -0.006 -0.001 -0.008 0.011 -0.010 -0.012 -0.011 -0.023 -0.005 -0.004 -0.021 -0.008 0.002 -0.008 0.024 0.006 -0.009 0.017 -0.007 -0.002 -0.087 0.000 0.001 -0.002 -0.006 -0.008 -0.002 -0.000 0.002 0.014 -0.008 -0.012 0.013 0.071 -0.008 -0.115 -0.047 -0.002 -0.051 0.174 -0.348 0.506 -0.088 0.346 0.471 0.001 -0.000 0.004 -0.026 0.035 -0.010 0.003 0.013 -0.010 0.014 -0.008 0.008 -0.042 -0.000 0.005 0.047 0.005 0.022 -0.338 -0.298 -0.024 0.007 0.030 0.007 0.032 -0.044 0.028 -0.004 -0.002 -0.016 0.008 0.013 -0.004 0.070 0.073 0.025 0.003 -0.008 -0.091 -0.091 -0.140 0.131 -0.430 0.047 0.708 0.285 0.010 0.320 0.024 -0.051 0.076 -0.017 0.070 0.096 -0.033 -0.042 -0.108 0.071 0.003 -0.030 0.011 0.019 0.008 0.022 -0.015 0.001 -0.042 -0.001 0.005 0.009 -0.010 0.000 -0.074 -0.077 -0.011 -0.029 -0.167 0.000 0.014 -0.021 0.008 0.008 0.002 -0.006 -0.036 -0.053 -0.000 -0.129 -0.050 0.011 0.002 0.007 -0.024 0.322 0.501 -0.461 -0.084 0.011 0.144 0.112 0.002 0.124 -0.014 0.030 -0.037 -0.019 0.069 0.093 0.138 0.177 0.483 -0.015 -0.056 -0.042 0.018 0.035 0.007 0.034 -0.036 0.011 -0.061 -0.000 0.003 0.001 -0.018 -0.002 -0.065 -0.069 -0.009 -0.083 -0.123 -0.007 0.147 -0.070 -0.019 0.018 -0.048 -0.004 0.001 0.008 0.001 0.032 0.023 -0.003 0.010 0.004 0.007 -0.023 -0.037 0.033 -0.043 0.006 0.060 -0.134 -0.005 -0.141 -0.159 0.325 -0.442 -0.089 0.367 0.484 -0.011 -0.015 -0.040 0.037 -0.046 0.053 -0.061 -0.112 0.030 -0.127 0.156 -0.066 0.204 0.001 -0.030 0.041 0.047 0.025 -0.172 -0.198 -0.105 0.026 0.028 0.003 -0.069 0.048 0.009 -0.003 0.012 -0.004 -0.001 -0.005 -0.001 -0.045 -0.042 0.005 -0.024 -0.000 -0.016 0.018 0.025 -0.027 0.082 -0.008 -0.115 0.262 0.012 0.282 0.044 -0.089 0.123 0.023 -0.076 -0.095 0.007 0.009 0.028 -0.025 0.020 0.049 -0.132 -0.244 0.123 -0.296 0.362 -0.170 0.475 -0.002 -0.084 0.063 0.081 0.029 -0.242 -0.319 -0.168 -0.042 -0.032 -0.005 -0.027 0.068 -0.016 0.013 -0.022 0.000 0.009 0.010 0.001 -0.062 -0.104 -0.002 -0.055 0.004 -0.014 -0.045 -0.069 0.065 0.225 -0.021 -0.341 0.476 0.017 0.496 -0.062 0.129 -0.179 -0.036 0.136 0.178 -0.021 -0.026 -0.074 -0.030 -0.005 0.046 0.056 0.087 -0.077 0.123 -0.145 0.073 -0.197 0.003 0.042 -0.030 -0.023 -0.011 0.196 0.246 0.100 -0.005 -0.004 -0.001 0.004 0.000 -0.002 0.000 0.001 0.004 0.001 0.001 0.000 0.000 -0.003 -0.001 -0.001 0.000 0.001 -0.003 -0.004 0.004 0.005 -0.000 -0.008 0.004 0.000 0.003 -0.005 0.010 -0.017 0.002 -0.011 -0.028 -0.001 -0.002 -0.005 0.001 -0.007 -0.006 0.061 0.000 -0.012 -0.034 0.049 -0.018 -0.099 -0.009 0.021 0.061 0.005 0.044 -0.537 -0.743 -0.368 0.001 0.002 0.003 -0.004 0.000 0.002 0.000 -0.000 -0.003 -0.000 -0.001 -0.001 -0.001 0.003 0.000 0.001 -0.000 0.000 -0.000 0.003 -0.000 -0.003 0.000 0.005 -0.007 0.000 -0.009 0.003 -0.007 0.011 -0.002 0.006 0.022 0.001 0.002 0.005 -0.007 0.008 0.003 0.237 -0.133 0.043 -0.165 0.179 -0.090 -0.217 0.011 0.034 -0.058 -0.003 -0.038 0.498 0.671 0.324 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 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.035 0.043 -0.028 0.559 -0.694 0.449 -20.953680 34.399069 46.568585 70.025621 76.938869 96.780047 110.158502 123.574766 140.290657 147.413416 148.729624 170.826017 177.222110 182.966351 188.987701 193.803549 211.109060 234.317698 261.202022 283.704086 289.307362 309.901702 320.912167 334.003488 341.023560 347.202994 401.953184 422.196946 437.165526 456.468172 519.560941 528.292149 552.007397 598.304867 619.058109 682.791624 688.088988 694.427723 786.548745 845.150578 855.898957 865.326755 904.159406 911.374662 925.822710 1000.880037 1080.371270 3525.937691 1034.398587 1440.735277 453.074413 656.391684 783.782850 2031.219559 96.249290 198.021307 484.279614 644.284513 346.852181 69.378611 811.916005 363.438021 651.787380 1451.493185 1352.973429 32.927395 178.931391 270.126288 871.279163 478.975797 291.048796 333.450762 284.578834 116.824909 5162.024313 995.171632 1926.799105 2335.489802 112.260147 2644.358570 726.833854 2110.989087 1717.255638 3883.480824 3316.060153 5733.972654 2442.938904 2022.198412 2787.997786 949.001737 1359.717769 1376.042368 314.176408 516.773048 1813.898623 322.241956 -5.432832 12.422499 5.288599 11.521210 15.115399 49.274334 2.657625 6.133661 17.029544 23.806348 12.930639 2.970692 36.066755 16.667853 30.875753 70.510663 71.593601 1.933929 11.714969 19.209255 63.182220 37.206224 23.411544 27.916488 24.325683 10.167097 520.084114 105.315221 211.135088 267.218515 14.619758 350.164868 100.567607 316.582274 266.467617 664.641447 571.932897 998.069393 481.633092 428.386650 598.126428 205.837837 308.156865 314.345195 72.908719 129.646248 491.206503 284.796593 -20.954 45.345 -0.067 0.028 0.018 5.418 0.00210085 26.998650 1.000000 298.150000 8823.3034 9148.5177 11093.7475 1 NOSYM 298.15 45.863 35.148 76.298 157.309 0.889 0.889 44.678 46.456 2.981 2.981 65.775 71.737 784.7056000000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O4SiO1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;/rC:-2.0368,.2751,-1.2076;1.0588,1.4822,-1.5863;-.8033,1.6886,-1.0575;-1.0679,-1.5524,-1.0004;.9535,-1.896,-1.2382;1.8772,-.2498,-1.1255;-1.8224,-2.74,.1075;2.8097,-.3458,-2.622;3.0849,-.198,.1365;-1.2845,2.6705,-2.4405;-1.0516,2.7412,.3313;-1.5053,-2.1057,-2.6632;.0835,.0091,.1355;-.0525,-.029,1.9635;.9195,-1.1586,2.5262;-1.6221,-.0236,2.2556;.6471,1.5125,2.3013;.0785,2.1676,1.8387;/R:/0/N:17,15,16,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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 -6.262 -6.232 -6.011 -5.932 -5.809 -5.372 -5.049 -4.822 -4.350 -4.045 -2.042 -1.919 -1.454 -1.380 -0.699 -0.667 -0.284 -0.258 -0.239 0.428 A A A A A A A A A A A A A A A A A A A A 0.00000000027494 0.00017902162283 0.00014024102431 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 73 14 1 -2.036763 0.275121 -1.207626 1.058838 1.482178 -1.586280 0.953477 -1.895951 -1.238204 -1.822449 -2.739973 0.107459 2.809654 -0.345767 -2.621999 3.084938 -0.197972 0.136498 -1.284497 2.670543 -2.440541 -1.051566 2.741204 0.331340 -1.505329 -2.105658 -2.663224 0.083513 0.009118 0.135465 0.919460 -1.158622 2.526152 -1.622051 -0.023620 2.255581 0.647057 1.512513 2.301343 -0.803268 1.688618 -1.057546 1.877208 -0.249839 -1.125547 -1.067859 -1.552374 -1.000356 -0.052498 -0.028952 1.963460 0.078533 2.167635 1.838725 1 3 -3 -2.036763 0.275121 -1.207626 Rho 0.3189464E+03 3,-3 2 3 -3 1.058838 1.482178 -1.586280 Rho 0.3189450E+03 3,-3 3 3 -3 0.953477 -1.895951 -1.238204 Rho 0.3189374E+03 3,-3 4 3 -3 -1.822449 -2.739973 0.107459 Rho 0.3191372E+03 3,-3 5 3 -3 2.809654 -0.345767 -2.621999 Rho 0.3192299E+03 3,-3 6 3 -3 3.084938 -0.197972 0.136498 Rho 0.3192883E+03 3,-3 7 3 -3 -1.284497 2.670543 -2.440541 Rho 0.3192369E+03 3,-3 8 3 -3 -1.051566 2.741204 0.331340 Rho 0.3192471E+03 3,-3 9 3 -3 -1.505329 -2.105658 -2.663224 Rho 0.3190980E+03 3,-3 10 3 -3 0.083513 0.009118 0.135465 Rho 0.3187538E+03 3,-3 11 3 -3 0.919460 -1.158622 2.526152 Rho 0.3187711E+03 3,-3 12 3 -3 -1.622051 -0.023620 2.255581 Rho 0.3187851E+03 3,-3 13 3 -3 0.647057 1.512513 2.301343 Rho 0.3186182E+03 3,-3 14 3 -3 -0.803268 1.688618 -1.057546 Rho 0.4361416E+07 3,-3 15 3 -3 1.877208 -0.249839 -1.125547 Rho 0.4361416E+07 3,-3 16 3 -3 -1.067859 -1.552374 -1.000356 Rho 0.3882647E+07 3,-3 17 3 -3 -0.052498 -0.028952 1.963460 Rho 0.1943546E+04 3,-3 18 3 -3 0.078533 2.167635 1.838725 Rho 0.4664971E+00 3,-3 19 3 -1 -1.475853 -2.193394 -0.405132 Rho 0.2129204E+00 |GRAD(Rho)| 0.1389352E-11 GRAD(Rho)x 0.6007834E-12 GRAD(Rho)y 0.9283052E-12 GRAD(Rho)z -0.8411938E-12 Laplacian 0.7705799E+00 (-1/4)Del**2(Rho)) -0.1926450E+00 Diamond 0.2372781E+01 Metallicity 0.6789287E+01 Ellipticity 0.9556316E-02 Gb(Abramov) 0.3464170E+00 Vb(Abramov) -0.5001890E+00 Hb(Abramov) -0.1537720E+00 Ex_ueg -0.9390196E-01 Ec_ueg -0.1258730E-01 Delta_ex -0.9033640E-01 Delta_ec 0.1776637E-01 Delta_et -0.2451892E+00 Pxc 0.7460057E+01 Qxc -0.5084685E+01 3,-1 20 3 -1 -1.301470 -1.847718 -1.895573 Rho 0.2041550E+00 |GRAD(Rho)| 0.4665471E-15 GRAD(Rho)x 0.1725237E-15 GRAD(Rho)y 0.1446326E-15 GRAD(Rho)z 0.4086358E-15 Laplacian 0.7727382E+00 (-1/4)Del**2(Rho)) -0.1931846E+00 Diamond 0.2249933E+01 Metallicity 0.6312199E+01 Ellipticity 0.3230492E-01 Gb(Abramov) 0.3320263E+00 Vb(Abramov) -0.4708680E+00 Hb(Abramov) -0.1388417E+00 Ex_ueg -0.8878338E-01 Ec_ueg -0.1199655E-01 Delta_ex -0.8953698E-01 Delta_ec 0.1788123E-01 Delta_et -0.2455124E+00 Pxc 0.7400743E+01 Qxc -0.5007318E+01 3,-1 21 3 -1 -1.562461 -0.584196 -1.102425 Rho 0.9967490E-01 |GRAD(Rho)| 0.1473005E-12 GRAD(Rho)x 0.6157948E-13 GRAD(Rho)y -0.1334111E-12 GRAD(Rho)z 0.1033867E-13 Laplacian 0.4072553E+00 (-1/4)Del**2(Rho)) -0.1018138E+00 Diamond 0.5129091E+00 Metallicity 0.3625680E+01 Ellipticity 0.6696629E-01 Gb(Abramov) 0.1293999E+00 Vb(Abramov) -0.1569861E+00 Hb(Abramov) -0.2758611E-01 Ex_ueg -0.3413235E-01 Ec_ueg -0.5305363E-02 Delta_ex -0.3980204E-01 Delta_ec 0.1162154E-01 Delta_et -0.1445822E+00 Pxc 0.6433555E+01 Qxc -0.3424852E+01 3,-1 22 3 -1 -0.001761 -1.716478 -1.119447 Rho 0.1037438E+00 |GRAD(Rho)| 0.5784551E-15 GRAD(Rho)x -0.5694772E-15 GRAD(Rho)y 0.6424067E-16 GRAD(Rho)z 0.7860805E-16 Laplacian 0.4192666E+00 (-1/4)Del**2(Rho)) -0.1048166E+00 Diamond 0.5549001E+00 Metallicity 0.3764664E+01 Ellipticity 0.6613216E-01 Gb(Abramov) 0.1356444E+00 Vb(Abramov) -0.1664721E+00 Hb(Abramov) -0.3082770E-01 Ex_ueg -0.3600265E-01 Ec_ueg -0.5552389E-02 Delta_ex -0.4137057E-01 Delta_ec 0.1188175E-01 Delta_et -0.1490351E+00 Pxc 0.6484172E+01 Qxc -0.3481858E+01 3,-1 23 3 -1 -0.472637 -0.744106 -0.404422 Rho 0.6895166E-01 |GRAD(Rho)| 0.2866103E-15 GRAD(Rho)x 0.1594980E-15 GRAD(Rho)y 0.1875466E-15 GRAD(Rho)z 0.1467383E-15 Laplacian 0.2775793E+00 (-1/4)Del**2(Rho)) -0.6939483E-01 Diamond 0.2153490E+00 Metallicity 0.2878286E+01 Ellipticity 0.6895941E-01 Gb(Abramov) 0.7955291E-01 Vb(Abramov) -0.8971099E-01 Hb(Abramov) -0.1015808E-01 Ex_ueg -0.2088228E-01 Ec_ueg -0.3486536E-02 Delta_ex -0.2472807E-01 Delta_ec 0.8126701E-02 Delta_et -0.9290656E-01 Pxc 0.5989408E+01 Qxc -0.3042818E+01 3,-1 24 3 +1 -0.203969 1.458264 0.863946 Rho 0.1012819E-01 |GRAD(Rho)| 0.1403801E-16 GRAD(Rho)x -0.7372575E-17 GRAD(Rho)y 0.7535205E-17 GRAD(Rho)z -0.9269929E-17 Laplacian 0.4099535E-01 (-1/4)Del**2(Rho)) -0.1024884E-01 Diamond 0.1128206E-02 Metallicity 0.7969511E+00 Ellipticity -0.1267552E+01 Gb(Abramov) 0.8193861E-02 Vb(Abramov) -0.6138886E-02 Hb(Abramov) 0.2054975E-02 Ex_ueg -0.1618431E-02 Ec_ueg -0.3738642E-03 Delta_ex -0.1864485E-02 Delta_ec 0.4195601E-03 Delta_et -0.3110783E-02 Pxc 0.4328927E+01 Qxc -0.4443905E+01 3,+1 25 3 -1 2.377471 -0.300174 -1.934641 Rho 0.2258571E+00 |GRAD(Rho)| 0.7783226E-16 GRAD(Rho)x -0.6131163E-16 GRAD(Rho)y -0.1849242E-16 GRAD(Rho)z -0.4423545E-16 Laplacian 0.8712369E+00 (-1/4)Del**2(Rho)) -0.2178092E+00 Diamond 0.2826756E+01 Metallicity 0.6625211E+01 Ellipticity 0.2768799E-01 Gb(Abramov) 0.3857115E+00 Vb(Abramov) -0.5536138E+00 Hb(Abramov) -0.1679023E+00 Ex_ueg -0.1015851E+00 Ec_ueg -0.1346693E-01 Delta_ex -0.1033964E+00 Delta_ec 0.1920579E-01 Delta_et -0.2637808E+00 Pxc 0.7543297E+01 Qxc -0.5383604E+01 3,-1 26 3 -1 2.532439 -0.222263 -0.442511 Rho 0.2377774E+00 |GRAD(Rho)| 0.9486827E-16 GRAD(Rho)x 0.7865887E-16 GRAD(Rho)y 0.2768104E-17 GRAD(Rho)z 0.5296328E-16 Laplacian 0.8506925E+00 (-1/4)Del**2(Rho)) -0.2126731E+00 Diamond 0.2990737E+01 Metallicity 0.7392506E+01 Ellipticity 0.4360403E-02 Gb(Abramov) 0.4038133E+00 Vb(Abramov) -0.5949535E+00 Hb(Abramov) -0.1911402E+00 Ex_ueg -0.1087959E+00 Ec_ueg -0.1428561E-01 Delta_ex -0.1026156E+00 Delta_ec 0.1899425E-01 Delta_et -0.2636715E+00 Pxc 0.7615770E+01 Qxc -0.5402455E+01 3,-1 27 3 +1 -0.924030 -0.120064 -0.652280 Rho 0.3444404E-01 |GRAD(Rho)| 0.1592556E-13 GRAD(Rho)x -0.1427147E-14 GRAD(Rho)y -0.1481967E-13 GRAD(Rho)z -0.5653674E-14 Laplacian 0.1283121E+00 (-1/4)Del**2(Rho)) -0.3207803E-01 Diamond 0.1859793E-01 Metallicity 0.1958254E+01 Ellipticity -0.2136266E+01 Gb(Abramov) 0.3185484E-01 Vb(Abramov) -0.3163165E-01 Hb(Abramov) 0.2231882E-03 Ex_ueg -0.8276954E-02 Ec_ueg -0.1575033E-02 Delta_ex -0.8169409E-02 Delta_ec 0.1228440E-02 Delta_et -0.1166406E-01 Pxc 0.5255100E+01 Qxc -0.6650232E+01 3,+1 28 3 +1 0.239433 -0.973436 -0.664247 Rho 0.3543492E-01 |GRAD(Rho)| 0.3677851E-16 GRAD(Rho)x -0.5080980E-17 GRAD(Rho)y -0.3481315E-16 GRAD(Rho)z -0.1071852E-16 Laplacian 0.1335570E+00 (-1/4)Del**2(Rho)) -0.3338925E-01 Diamond 0.1972742E-01 Metallicity 0.1972418E+01 Ellipticity -0.2071222E+01 Gb(Abramov) 0.3323576E-01 Vb(Abramov) -0.3308227E-01 Hb(Abramov) 0.1534903E-03 Ex_ueg -0.8595946E-02 Ec_ueg -0.1627206E-02 Delta_ex -0.8545385E-02 Delta_ec 0.1228260E-02 Delta_et -0.1170501E-01 Pxc 0.5282642E+01 Qxc -0.6957311E+01 3,+1 29 3 -1 1.374503 -1.123230 -1.178900 Rho 0.1651927E+00 |GRAD(Rho)| 0.6008787E-15 GRAD(Rho)x 0.3129956E-15 GRAD(Rho)y 0.5128547E-15 GRAD(Rho)z -0.8307699E-17 Laplacian 0.6048199E+00 (-1/4)Del**2(Rho)) -0.1512050E+00 Diamond 0.1380059E+01 Metallicity 0.5666372E+01 Ellipticity 0.6074300E-01 Gb(Abramov) 0.2436006E+00 Vb(Abramov) -0.3359962E+00 Hb(Abramov) -0.9239561E-01 Ex_ueg -0.6694315E-01 Ec_ueg -0.9423055E-02 Delta_ex -0.6655425E-01 Delta_ec 0.1503674E-01 Delta_et -0.2028645E+00 Pxc 0.7104188E+01 Qxc -0.4426109E+01 3,-1 30 3 -1 0.001961 -0.014558 1.219146 Rho 0.8602526E-01 |GRAD(Rho)| 0.9963532E-16 GRAD(Rho)x 0.1364780E-17 GRAD(Rho)y 0.4111422E-17 GRAD(Rho)z -0.9954110E-16 Laplacian 0.3468750E+00 (-1/4)Del**2(Rho)) -0.8671875E-01 Diamond 0.3823123E+00 Metallicity 0.3330301E+01 Ellipticity 0.2036196E-01 Gb(Abramov) 0.1059458E+00 Vb(Abramov) -0.1251728E+00 Hb(Abramov) -0.1922700E-01 Ex_ueg -0.2804700E-01 Ec_ueg -0.4486599E-02 Delta_ex -0.3312425E-01 Delta_ec 0.1083636E-01 Delta_et -0.1312619E+00 Pxc 0.6251282E+01 Qxc -0.3056768E+01 3,-1 31 3 -1 0.946130 -0.111967 -0.464331 Rho 0.7739027E-01 |GRAD(Rho)| 0.2667160E-15 GRAD(Rho)x 0.1078273E-15 GRAD(Rho)y -0.9403125E-16 GRAD(Rho)z -0.2250973E-15 Laplacian 0.2944505E+00 (-1/4)Del**2(Rho)) -0.7361262E-01 Diamond 0.2571039E+00 Metallicity 0.3289108E+01 Ellipticity 0.3409771E-01 Gb(Abramov) 0.8942839E-01 Vb(Abramov) -0.1052442E+00 Hb(Abramov) -0.1581577E-01 Ex_ueg -0.2435755E-01 Ec_ueg -0.3977199E-02 Delta_ex -0.2678345E-01 Delta_ec 0.8175471E-02 Delta_et -0.9577550E-01 Pxc 0.6124296E+01 Qxc -0.3276075E+01 3,-1 32 3 -1 1.430747 0.663609 -1.356688 Rho 0.1346195E+00 |GRAD(Rho)| 0.3702327E-15 GRAD(Rho)x 0.6993782E-16 GRAD(Rho)y 0.3425672E-15 GRAD(Rho)z 0.1217728E-15 Laplacian 0.5033053E+00 (-1/4)Del**2(Rho)) -0.1258263E+00 Diamond 0.9014922E+00 Metallicity 0.4841295E+01 Ellipticity 0.6619398E-01 Gb(Abramov) 0.1854113E+00 Vb(Abramov) -0.2449962E+00 Hb(Abramov) -0.5958496E-01 Ex_ueg -0.5095604E-01 Ec_ueg -0.7466334E-02 Delta_ex -0.5270914E-01 Delta_ec 0.1323247E-01 Delta_et -0.1735854E+00 Pxc 0.6824773E+01 Qxc -0.3983318E+01 3,-1 33 3 -1 -0.707732 -0.023929 2.081401 Rho 0.1592034E+00 |GRAD(Rho)| 0.5012671E-15 GRAD(Rho)x 0.4992475E-15 GRAD(Rho)y -0.3311820E-17 GRAD(Rho)z -0.4482902E-16 Laplacian 0.9473099E+00 (-1/4)Del**2(Rho)) -0.2368275E+00 Diamond 0.2386724E+01 Metallicity 0.3401797E+01 Ellipticity 0.1284490E-01 Gb(Abramov) 0.2921582E+00 Vb(Abramov) -0.3474888E+00 Hb(Abramov) -0.5533068E-01 Ex_ueg -0.6372672E-01 Ec_ueg -0.9035245E-02 Delta_ex -0.1062255E+00 Delta_ec 0.2901304E-01 Delta_et -0.4027172E+00 Pxc 0.7053126E+01 Qxc -0.3661303E+01 3,-1 34 3 -1 -0.343019 0.817653 -0.434225 Rho 0.7171810E-01 |GRAD(Rho)| 0.6502819E-12 GRAD(Rho)x 0.5640733E-12 GRAD(Rho)y 0.1230081E-12 GRAD(Rho)z 0.2992604E-12 Laplacian 0.2708076E+00 (-1/4)Del**2(Rho)) -0.6770189E-01 Diamond 0.2127383E+00 Metallicity 0.3150167E+01 Ellipticity 0.2892425E-01 Gb(Abramov) 0.8067998E-01 Vb(Abramov) -0.9365806E-01 Hb(Abramov) -0.1297808E-01 Ex_ueg -0.2200679E-01 Ec_ueg -0.3646566E-02 Delta_ex -0.2413435E-01 Delta_ec 0.7502454E-02 Delta_et -0.8631319E-01 Pxc 0.6034935E+01 Qxc -0.3216861E+01 3,-1 35 3 -1 0.356120 -0.499605 2.194684 Rho 0.1603851E+00 |GRAD(Rho)| 0.6807407E-15 GRAD(Rho)x -0.4112027E-15 GRAD(Rho)y 0.5066762E-15 GRAD(Rho)z -0.1939057E-15 Laplacian 0.9595046E+00 (-1/4)Del**2(Rho)) -0.2398761E+00 Diamond 0.2447667E+01 Metallicity 0.3400214E+01 Ellipticity 0.2489070E-01 Gb(Abramov) 0.2958558E+00 Vb(Abramov) -0.3518355E+00 Hb(Abramov) -0.5597966E-01 Ex_ueg -0.6435820E-01 Ec_ueg -0.9111592E-02 Delta_ex -0.1078607E+00 Delta_ec 0.2947712E-01 Delta_et -0.4099793E+00 Pxc 0.7063331E+01 Qxc -0.3659132E+01 3,-1 36 3 -1 0.223877 0.608585 2.089296 Rho 0.1173759E+00 |GRAD(Rho)| 0.1684429E-15 GRAD(Rho)x 0.3049170E-16 GRAD(Rho)y 0.1642987E-15 GRAD(Rho)z 0.2119428E-16 Laplacian 0.5359309E+00 (-1/4)Del**2(Rho)) -0.1339827E+00 Diamond 0.9561822E+00 Metallicity 0.3618008E+01 Ellipticity 0.6350742E-01 Gb(Abramov) 0.1701136E+00 Vb(Abramov) -0.2062444E+00 Hb(Abramov) -0.3613085E-01 Ex_ueg -0.4244474E-01 Ec_ueg -0.6389149E-02 Delta_ex -0.5627575E-01 Delta_ec 0.1805670E-01 Delta_et -0.2369607E+00 Pxc 0.6643254E+01 Qxc -0.3116614E+01 3,-1 37 3 -1 -0.315486 2.316201 1.263268 Rho 0.2431347E-01 |GRAD(Rho)| 0.1401670E-16 GRAD(Rho)x -0.1147315E-16 GRAD(Rho)y -0.7827843E-17 GRAD(Rho)z 0.1886664E-17 Laplacian 0.8478696E-01 (-1/4)Del**2(Rho)) -0.2119674E-01 Diamond 0.2284038E-01 Metallicity 0.1658425E+01 Ellipticity 0.6315944E-01 Gb(Abramov) 0.1999003E-01 Vb(Abramov) -0.1878331E-01 Hb(Abramov) 0.1206713E-02 Ex_ueg -0.5202129E-02 Ec_ueg -0.1054211E-02 Delta_ex -0.6605767E-02 Delta_ec 0.3887489E-02 Delta_et -0.3346682E-01 Pxc 0.4934618E+01 Qxc -0.1699237E+01 3,-1 38 3 -1 -1.061359 2.216808 -1.805217 Rho 0.2273546E+00 |GRAD(Rho)| 0.3262061E-15 GRAD(Rho)x -0.1824983E-15 GRAD(Rho)y 0.1436026E-15 GRAD(Rho)z -0.2290919E-15 Laplacian 0.8767639E+00 (-1/4)Del**2(Rho)) -0.2191910E+00 Diamond 0.2864232E+01 Metallicity 0.6656357E+01 Ellipticity 0.2328189E-01 Gb(Abramov) 0.3892962E+00 Vb(Abramov) -0.5594015E+00 Hb(Abramov) -0.1701053E+00 Ex_ueg -0.1024841E+00 Ec_ueg -0.1356935E-01 Delta_ex -0.1042133E+00 Delta_ec 0.1925807E-01 Delta_et -0.2644341E+00 Pxc 0.7552618E+01 Qxc -0.5411411E+01 3,-1 39 3 -1 -0.937274 2.257364 -0.305684 Rho 0.2301255E+00 |GRAD(Rho)| 0.3126068E-15 GRAD(Rho)x 0.3019503E-16 GRAD(Rho)y 0.3099192E-15 GRAD(Rho)z -0.2759295E-16 Laplacian 0.8289105E+00 (-1/4)Del**2(Rho)) -0.2072276E+00 Diamond 0.2799963E+01 Metallicity 0.7184229E+01 Ellipticity 0.4308225E-02 Gb(Abramov) 0.3862802E+00 Vb(Abramov) -0.5653328E+00 Hb(Abramov) -0.1790526E+00 Ex_ueg -0.1041529E+00 Ec_ueg -0.1375919E-01 Delta_ex -0.9913140E-01 Delta_ec 0.1866807E-01 Delta_et -0.2586971E+00 Pxc 0.7569698E+01 Qxc -0.5310211E+01 3,-1 40 3 -1 -1.454225 0.926154 -1.130546 Rho 0.1687366E+00 |GRAD(Rho)| 0.1737343E-15 GRAD(Rho)x 0.1091792E-15 GRAD(Rho)y -0.1348476E-15 GRAD(Rho)z -0.8924339E-17 Laplacian 0.6197952E+00 (-1/4)Del**2(Rho)) -0.1549488E+00 Diamond 0.1448977E+01 Metallicity 0.5728579E+01 Ellipticity 0.6192517E-01 Gb(Abramov) 0.2512386E+00 Vb(Abramov) -0.3475284E+00 Hb(Abramov) -0.9628981E-01 Ex_ueg -0.6886480E-01 Ec_ueg -0.9653522E-02 Delta_ex -0.6854864E-01 Delta_ec 0.1529861E-01 Delta_et -0.2068550E+00 Pxc 0.7133645E+01 Qxc -0.4480709E+01 3,-1 41 3 +1 0.520049 0.713026 -0.765960 Rho 0.3806733E-01 |GRAD(Rho)| 0.1093113E-14 GRAD(Rho)x 0.8520591E-15 GRAD(Rho)y -0.6475246E-15 GRAD(Rho)z -0.2227162E-15 Laplacian 0.1539487E+00 (-1/4)Del**2(Rho)) -0.3848717E-01 Diamond 0.3249612E-01 Metallicity 0.1928226E+01 Ellipticity -0.4780624E+01 Gb(Abramov) 0.3802677E-01 Vb(Abramov) -0.3756637E-01 Hb(Abramov) 0.4603970E-03 Ex_ueg -0.9457760E-02 Ec_ueg -0.1766763E-02 Delta_ex -0.1051427E-01 Delta_ec 0.2230167E-02 Delta_et -0.2167417E-01 Pxc 0.5353158E+01 Qxc -0.4714565E+01 3,+1 42 3 -1 0.185943 1.565363 -1.326058 Rho 0.1429467E+00 |GRAD(Rho)| 0.1067781E-15 GRAD(Rho)x -0.9345823E-16 GRAD(Rho)y 0.2815538E-17 GRAD(Rho)z 0.5156737E-16 Laplacian 0.5322140E+00 (-1/4)Del**2(Rho)) -0.1330535E+00 Diamond 0.1026734E+01 Metallicity 0.5059998E+01 Ellipticity 0.6681122E-01 Gb(Abramov) 0.2009107E+00 Vb(Abramov) -0.2687680E+00 Hb(Abramov) -0.6785724E-01 Ex_ueg -0.5520145E-01 Ec_ueg -0.7993540E-02 Delta_ex -0.5657798E-01 Delta_ec 0.1383228E-01 Delta_et -0.1832292E+00 Pxc 0.6905758E+01 Qxc -0.4090284E+01 3,-1 43 3 -1 0.207516 2.016993 1.945142 Rho 0.3342028E+00 |GRAD(Rho)| 0.4615689E-15 GRAD(Rho)x -0.4086595E-16 GRAD(Rho)y 0.4285813E-15 GRAD(Rho)z -0.1664149E-15 Laplacian -0.1665141E+01 (-1/4)Del**2(Rho)) 0.4162853E+00 Diamond 0.6085036E+01 Metallicity -0.6660584E+01 Ellipticity 0.8774500E-02 Gb(Abramov) 0.1845936E+00 Vb(Abramov) -0.7854726E+00 Hb(Abramov) -0.6008789E+00 Ex_ueg -0.1712899E+00 Ec_ueg -0.2119512E-01 Delta_ex 0.1688233E+00 Delta_ec 0.5782050E-01 Delta_et -0.1398224E+01 Pxc 0.8081576E+01 Qxc 0.2919783E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 21 42 32 38 39 34 22 19 20 23 29 25 26 31 37 30 35 33 36 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 1.882022 2.078815 1.946694 1.970250 1.763075 1.760283 2.242849 2.064078 1.790824 1.806277 2.248112 1.890941 1.765793 1.747587 2.207838 1.969344 1.833443 1.592948 1.596515 1.726168 0.983066 1.882279 2.079303 1.947243 1.970832 1.763093 1.760331 2.243266 2.064556 1.790891 1.806289 2.248526 1.891190 1.765749 1.747637 2.208507 1.987493 1.833448 1.592990 1.596556 1.726652 0.983126 23 25 23 23 21 21 26 25 22 21 26 23 21 21 25 26 23 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 Ta O W O O O O O O O Si O O O H -0.9855 -0.9903 2.3184 2.0042 -0.9882 2.3005 -0.9331 -0.8389 -0.8182 -0.8374 -0.8599 -0.9485 -1.1949 1.6017 -1.1279 -1.1122 -0.8907 0.3009 1.9411 1.9420 2.1259 2.1474 1.9404 2.1263 1.9422 1.9531 1.9588 1.9543 1.9600 1.9392 1.9027 2.4815 1.8918 1.8894 1.8573 0.5662 5.0116 5.0139 6.1328 6.1194 5.0149 6.1348 4.9636 4.8545 4.8250 4.8512 4.8654 4.9841 5.2588 7.3270 5.2151 5.2016 5.0016 0.1329 0.0327 0.0344 3.3959 2.6994 0.0329 3.4115 0.0273 0.0314 0.0344 0.0318 0.0345 0.0252 0.0333 0.5898 0.0210 0.0213 0.0318 0.0000 0.0000 0.0000 14.0270 14.0297 0.0000 14.0269 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 Ta O W O O O O O O O Si O O O H -0.995455 -0.980220 2.389045 2.217224 -0.997710 2.386619 -1.033557 -0.906223 -0.878808 -0.900174 -0.851394 -1.050888 -1.084078 1.706940 -1.180353 -1.180465 -0.685184 0.024679 -0.845806 -0.799869 1.897373 1.821706 -0.858970 1.914038 -0.926123 -0.808971 -0.745749 -0.795488 -0.730922 -0.974765 -0.670638 1.462253 -1.172439 -1.199001 -0.888986 0.322356 -0.829740 -0.843967 1.912199 1.871700 -0.874733 1.917737 -0.918417 -0.800611 -0.704516 -0.791205 -0.782600 -0.993132 -0.681897 1.238261 -1.115499 -1.141085 -0.955379 0.492885 3.53780660 8.11759361 -3.62012009 9.56643460 11.88437935 -5.73864205 -1.23461281 15.13816019 2.49786408 -27.02253955 -114.3559 133.1854 -1.8119 -147.8109 -26.8358 -157.6291 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 Apr15-2024 11:33:28 Nodes: 1 Procs: 1 0 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Apr15-2024 11:33:29 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 11:33:30 Nodes: 1 Procs: 1 Apr15-2024 11:33:31 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 11:33:32 Nodes: 1 Procs: 1 Apr15-2024 11:33:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 11:33:35 Nodes: 1 Procs: 1 Apr15-2024 11:33:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 11:33:37 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -5.52019268 -5.71323396 -5.70796680 -5.77790191 -5.78537536 -5.78872252 -5.78990727 -5.79038231 -5.79125329 -5.79192198 -5.79216914 -5.79240422 -5.79247498 -5.79258773 -5.79268498 -5.79278766 -5.79288438 -5.79285817 -5.79284809 -5.79279139 -5.79276446 GEOMETRY CONVERGED