ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct18-2020 22:22:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.38 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 Oct18-2020 22:22:39 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct18-2020 22:22:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Oct18-2020 22:22:39 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 0 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct18-2020 22:22:41 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.21 0.03 1.28 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 Oct18-2020 22:22:39 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 0 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct18-2020 22:22:41 Nodes: 1 Procs: 1 Oct18-2020 22:22:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct18-2020 22:22:44 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-.9598,.4222,-.1962;-.9356,.1178,1.8706;.7948,-.6972,-.3787;-2.7189,1.5402,-.009;-.9871,.7223,-2.2677;-2.0907,-1.3203,-.4305;.1816,2.1599,.0498;-.0957,2.7606,-.6867;-.1793,2.5875,.8668;-2.568,2.3513,-.5564;-1.1206,-.179,-2.655;-.0543,.9555,-2.504;.9163,-.4527,-1.2991;/R:/0/N:3,4,5,7,2,6,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.1,6.1 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.W ADF 2019 Oct18-2020 22:22:42 1 1 Tungsten TZP 4d t21.O ADF 2019 Oct18-2020 22:22:40 1 1 Oxygen TZP 1s t21.H ADF 2019 Oct18-2020 22:22:40 1 1 Hydrogen TZP 1 1 -2.65115062 0.37534300 0.00100000 F 0.10835941 0.00066667 F 0.37534300 0.10835941 0.12977963 0.01000000 F 0.05657403 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-1.0313,.2924,-.0771;-.8766,.1613,1.8442;.7873,-.6102,-.396;-2.6373,1.5628,-.0694;-.995,.6963,-2.174;-2.1172,-1.2629,-.4771;.1032,2.0971,.0514;-.1311,2.7178,-.6792;-.2013,2.5658,.8658;-2.4445,2.3432,-.6346;-1.1554,-.1632,-2.6351;-.0958,.9701,-2.4748;.9776,-.4026,-1.3401;/R:/0/N:3,4,5,7,2,6,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.1,6.1 2 2 -2.76366394 0.25950194 0.00100000 F 0.07901238 0.00066667 F 0.25950194 0.07901238 0.25216064 0.01000000 F 0.10189714 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-1.1464,.1012,.1007;-.932,.0963,1.5921;.6596,-.4648,-.3755;-2.4793,1.4854,-.1423;-1.0113,.7063,-2.0664;-2.003,-1.0795,-.3398;.038,2.0188,.0172;-.0907,2.668,-.7009;-.1874,2.5497,.8065;-2.2909,2.2386,-.7219;-1.2037,-.0754,-2.6217;-.1946,1.0575,-2.4692;1.0241,-.334,-1.275;/R:/0/N:3,4,5,7,2,6,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.1,6.1 3 3 -2.67344505 0.82364179 0.00100000 F 0.22971989 0.00066667 F 0.82364179 0.22971989 0.17121897 0.01000000 F 0.04035944 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-1.1529,.0924,.1062;-.9144,.0844,1.7633;.6582,-.4442,-.3798;-2.4761,1.4875,-.1563;-1.0047,.7193,-2.0842;-2.0899,-1.2068,-.3738;.0483,2.0331,.0032;-.0577,2.6892,-.7123;-.1656,2.569,.7927;-2.3009,2.2418,-.7376;-1.2064,-.0527,-2.6496;-.2023,1.0844,-2.5036;1.0469,-.3295,-1.2643;/R:/0/N:3,4,5,7,2,6,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.1,6.1 4 4 -2.81405934 0.16422296 0.00100000 F 0.05469851 0.00066667 F 0.16422296 0.05469851 0.29475194 0.01000000 F 0.11622545 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.09,.2136,.0012;-.9296,.1446,1.6982;.6731,-.5571,-.299;-2.6194,1.4152,-.0541;-1.0022,.6837,-2.2645;-2.0291,-1.1739,-.4012;.1416,2.1769,.0937;.0792,2.8829,-.5833;-.0939,2.6563,.9181;-2.5957,2.2079,-.6152;-1.2521,-.1172,-2.7755;-.2063,1.0099,-2.7347;1.107,-.5748,-1.1796;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 5 5 -2.83232927 0.07557183 0.00100000 F 0.01748631 0.00066667 F 0.07557183 0.01748631 0.09671264 0.01000000 F 0.03763423 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.1016,.1765,.0339;-.9659,.1045,1.7575;.6872,-.5024,-.3403;-2.5748,1.4554,-.0946;-1.0021,.6767,-2.2421;-2.0301,-1.2418,-.3569;.1255,2.1658,.0985;.058,2.8561,-.595;-.1108,2.6488,.9192;-2.499,2.2361,-.676;-1.2643,-.1132,-2.7605;-.2001,1.0059,-2.6995;1.0606,-.5004,-1.2403;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 6 6 -2.83829706 0.02539232 0.00100000 F 0.00711471 0.00066667 F 0.02539232 0.00711471 0.05726601 0.01000000 F 0.02559025 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.1064,.1447,.0643;-.9604,.0975,1.8055;.6885,-.4805,-.3425;-2.5462,1.4519,-.1116;-.9968,.6999,-2.2207;-2.0412,-1.2755,-.3519;.1202,2.1633,.0916;.0475,2.8295,-.6218;-.1227,2.6601,.8999;-2.4417,2.2008,-.7266;-1.2785,-.0682,-2.7585;-.1867,1.0261,-2.6619;1.0068,-.4816,-1.2617;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 7 7 -2.83984586 0.01171804 0.00100000 F 0.00443824 0.00066667 F 0.01171804 0.00443824 0.03781537 0.01000000 F 0.01460061 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.1056,.137,.0763;-.9583,.0903,1.8217;.6897,-.4701,-.338;-2.5392,1.4444,-.111;-.9911,.7166,-2.2201;-2.0351,-1.2909,-.3392;.127,2.1745,.0987;.0551,2.8285,-.6256;-.1275,2.6803,.8975;-2.4339,2.1648,-.7592;-1.2953,-.0346,-2.7693;-.1722,1.0277,-2.656;.969,-.5005,-1.2718;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 8 8 -2.84045483 0.01529998 0.00100000 F 0.00535944 0.00066667 F 0.01529998 0.00535944 0.12403134 0.01000000 F 0.04638512 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0968,.1212,.1054;-.9489,.0773,1.8553;.6997,-.4433,-.3284;-2.5211,1.4238,-.1018;-.9757,.7714,-2.224;-2.0061,-1.3256,-.3079;.1526,2.2151,.1292;.0878,2.8328,-.6262;-.1468,2.7486,.8934;-2.4404,2.0408,-.8532;-1.3542,.0796,-2.8045;-.1329,1.0242,-2.6524;.8653,-.598,-1.281;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 9 9 -2.84176734 0.02618340 0.00100000 F 0.00803214 0.00066667 F 0.02618340 0.00803214 0.14679249 0.01000000 F 0.05211747 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0842,.1138,.1275;-.9443,.0765,1.8728;.7167,-.4098,-.3364;-2.503,1.4139,-.0922;-.9656,.83,-2.2331;-1.9613,-1.3489,-.2865;.1872,2.2591,.1744;.1378,2.8387,-.6116;-.1691,2.8204,.8929;-2.4852,1.894,-.9429;-1.4261,.2122,-2.8377;-.1041,1.0029,-2.6638;.7837,-.7348,-1.2595;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 10 10 -2.84295743 0.02092800 0.00100000 F 0.00695681 0.00066667 F 0.02092800 0.00695681 0.11683164 0.01000000 F 0.04132745 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0747,.1153,.1343;-.9546,.0877,1.8699;.7354,-.3705,-.36;-2.4916,1.4199,-.0826;-.9695,.8666,-2.2496;-1.914,-1.3555,-.2892;.2206,2.2878,.2246;.1942,2.8328,-.5874;-.1916,2.871,.8943;-2.5463,1.7916,-.9859;-1.4894,.3085,-2.8641;-.0996,.9642,-2.6869;.7636,-.8516,-1.2132;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 11 11 -2.84390759 0.00807460 0.00100000 F 0.00246640 0.00066667 F 0.00807460 0.00246640 0.04164555 0.01000000 F 0.01912467 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0718,.1242,.1254;-.968,.0938,1.8544;.748,-.3378,-.3806;-2.491,1.437,-.0715;-.9842,.8568,-2.2653;-1.8923,-1.3439,-.3101;.2314,2.2892,.2578;.2246,2.8195,-.5649;-.2149,2.8776,.9009;-2.5723,1.807,-.9733;-1.5145,.3026,-2.8741;-.1114,.9225,-2.7028;.7988,-.8807,-1.1918;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 12 12 -2.84447167 0.01086757 0.00100000 F 0.00361551 0.00066667 F 0.01086757 0.00361551 0.03659919 0.01000000 F 0.01861428 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0656,.1322,.1152;-.9753,.0894,1.8434;.7609,-.3018,-.3992;-2.4814,1.4556,-.0669;-1.004,.8481,-2.2763;-1.8774,-1.3329,-.335;.2358,2.2879,.2876;.2545,2.8004,-.5462;-.2489,2.88,.8991;-2.5798,1.8315,-.9643;-1.5423,.292,-2.8758;-.1283,.8859,-2.7111;.8344,-.9004,-1.1665;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 13 13 -2.84485719 0.01518553 0.00100000 F 0.00492060 0.00066667 F 0.01518553 0.00492060 0.06767199 0.01000000 F 0.03249325 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0553,.1475,.0966;-.9822,.072,1.8279;.7771,-.2358,-.4319;-2.4649,1.4845,-.0572;-1.0375,.8384,-2.2883;-1.8532,-1.3153,-.3861;.2364,2.2812,.3324;.3137,2.7564,-.52;-.3165,2.8815,.8738;-2.5809,1.878,-.9442;-1.5859,.2718,-2.868;-.1562,.829,-2.714;.888,-.9213,-1.1169;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 14 14 -2.84537001 0.01449801 0.00100000 F 0.00423340 0.00066667 F 0.01449801 0.00423340 0.04765436 0.01000000 F 0.02013781 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0487,.1508,.0918;-.9836,.0596,1.8236;.7838,-.2034,-.4521;-2.4544,1.4912,-.0524;-1.0502,.8549,-2.2933;-1.8351,-1.3143,-.4055;.2409,2.2856,.3574;.3614,2.7303,-.5065;-.3505,2.898,.842;-2.5933,1.8578,-.948;-1.6195,.3021,-2.8665;-.1689,.8047,-2.7159;.9009,-.9494,-1.0706;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 15 15 -2.84563903 0.01286461 0.00100000 F 0.00359733 0.00066667 F 0.01286461 0.00359733 0.12422656 0.01000000 F 0.04447430 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0389,.1611,.0778;-.9787,.0151,1.8134;.7893,-.1341,-.4978;-2.443,1.4991,-.0316;-1.0728,.8893,-2.288;-1.8057,-1.3088,-.4566;.2231,2.2828,.3922;.4799,2.6532,-.4774;-.4465,2.9205,.7177;-2.5932,1.86,-.9281;-1.6641,.3354,-2.8381;-.1888,.7637,-2.6891;.922,-.9691,-.9905;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 16 16 -2.84621485 0.00519412 0.00100000 F 0.00186029 0.00066667 F 0.00519412 0.00186029 0.20342808 0.01000000 F 0.05548183 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0335,.1698,.061;-.9694,-.0374,1.7965;.7939,-.074,-.5395;-2.4472,1.4959,.0038;-1.0929,.9355,-2.2715;-1.7789,-1.3,-.5191;.1794,2.276,.4065;.6183,2.5541,-.4239;-.5405,2.9333,.5143;-2.5957,1.8809,-.8832;-1.6954,.3668,-2.7944;-.2081,.7372,-2.6421;.9524,-.9701,-.9043;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 17 17 -2.84653871 0.01509565 0.00100000 F 0.00471515 0.00066667 F 0.01509565 0.00471515 0.14216930 0.01000000 F 0.03301374 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0327,.1698,.0619;-.951,-.0646,1.7938;.7955,-.0776,-.5482;-2.4644,1.4777,.0285;-1.0835,.9742,-2.2464;-1.7743,-1.2985,-.5333;.1376,2.2795,.3806;.6842,2.5145,-.3975;-.585,2.9431,.3721;-2.6057,1.8807,-.8518;-1.68,.3915,-2.7617;-.1933,.7623,-2.5984;.9351,-.9845,-.8955;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 18 18 -2.84685753 0.01657419 0.00100000 F 0.00539692 0.00066667 F 0.01657419 0.00539692 0.30004813 0.01000000 F 0.06959449 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0381,.1744,.0503;-.9393,-.1069,1.7726;.801,-.0407,-.5753;-2.5037,1.4518,.0785;-1.0941,1.0444,-2.2214;-1.7498,-1.2884,-.586;.0795,2.2766,.3412;.8312,2.4142,-.271;-.5906,2.9393,.0721;-2.6809,1.8593,-.7929;-1.6949,.4495,-2.7178;-.2054,.7726,-2.5374;.9675,-.978,-.8089;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 19 19 -2.84687318 0.01776168 0.00100000 F 0.00448347 0.00066667 F 0.01776168 0.00448347 0.08257977 0.01000000 F 0.03531208 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0424,.1638,.0738;-.9353,-.087,1.7943;.8007,-.1047,-.5355;-2.518,1.4354,.0775;-1.0606,1.0421,-2.2079;-1.7687,-1.2976,-.5377;.0861,2.2809,.3071;.7931,2.4516,-.3483;-.5886,2.9699,.1378;-2.7023,1.8323,-.7971;-1.6404,.4522,-2.7346;-.1573,.8382,-2.5337;.9162,-1.0091,-.8915;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 20 20 -2.84746757 0.00430477 0.00100000 F 0.00172082 0.00066667 F 0.00430477 0.00172082 0.02965948 0.01000000 F 0.01182899 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0441,.1632,.0736;-.9528,-.0861,1.7933;.802,-.0926,-.5326;-2.5111,1.447,.0746;-1.0737,1.0248,-2.2198;-1.7681,-1.2967,-.5363;.0949,2.2768,.3196;.7956,2.4409,-.344;-.5696,2.9799,.1674;-2.7143,1.8363,-.7989;-1.6496,.4382,-2.7533;-.1711,.8273,-2.5485;.9446,-.9911,-.8912;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 21 21 -2.84770974 0.00350278 0.00100000 F 0.00131668 0.00066667 F 0.00350278 0.00131668 0.07756573 0.01000000 F 0.02158125 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0489,.1631,.0768;-.9601,-.0954,1.7944;.8,-.0752,-.5316;-2.5188,1.444,.0892;-1.0868,1.0326,-2.219;-1.7635,-1.2962,-.5431;.0806,2.2727,.3079;.8417,2.3961,-.2949;-.5444,2.9938,.0898;-2.7522,1.8198,-.7826;-1.6505,.4442,-2.7634;-.1798,.8417,-2.5386;.9652,-.973,-.8808;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 22 22 -2.84790264 0.00619219 0.00100000 F 0.00166785 0.00066667 F 0.00619219 0.00166785 0.08428392 0.01000000 F 0.02425786 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0514,.166,.0802;-.9589,-.1027,1.7975;.7966,-.0562,-.5331;-2.5251,1.4383,.1;-1.1066,1.0388,-2.2227;-1.757,-1.2954,-.548;.0609,2.2727,.2997;.8856,2.3471,-.2217;-.5093,3.011,.0056;-2.7812,1.7965,-.7727;-1.6577,.449,-2.778;-.1946,.8589,-2.5351;.9812,-.9562,-.8676;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 23 23 -2.84805231 0.00417137 0.00100000 F 0.00104071 0.00066667 F 0.00417137 0.00104071 0.01414201 0.01000000 F 0.00609572 0.00666667 T Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0526,.1674,.0837;-.9566,-.1003,1.8019;.7941,-.0538,-.5294;-2.5284,1.4347,.1001;-1.1128,1.0349,-2.225;-1.7568,-1.2963,-.5433;.0561,2.2718,.299;.8911,2.333,-.2076;-.4964,3.0202,-.003;-2.7831,1.7912,-.7737;-1.6537,.4419,-2.7868;-.1974,.8728,-2.5366;.9791,-.9495,-.8753;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 24 24 -2.84811341 0.00170914 0.00100000 F 0.00064650 0.00066667 T 0.00170914 0.00064650 0.02727841 0.01000000 F 0.00992848 0.00666667 F Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0529,.1683,.089;-.952,-.0904,1.8089;.792,-.0591,-.5225;-2.5341,1.4271,.0923;-1.1149,1.0275,-2.2268;-1.7565,-1.3007,-.5295;.0572,2.2705,.3053;.8801,2.3291,-.2215;-.492,3.0297,.0243;-2.765,1.7913,-.7851;-1.6445,.4281,-2.7926;-.1968,.8942,-2.5439;.962,-.9477,-.8939;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 25 25 -2.84816770 0.00193603 0.00100000 F 0.00064849 0.00066667 T 0.00193603 0.00064849 0.01183060 0.01000000 F 0.00391100 0.00666667 T Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0536,.1689,.0911;-.9527,-.0881,1.811;.792,-.0566,-.5208;-2.539,1.423,.0906;-1.1188,1.0267,-2.2267;-1.753,-1.3028,-.526;.0551,2.2685,.3057;.8812,2.3196,-.217;-.4862,3.0314,.0196;-2.7591,1.7931,-.7872;-1.6417,.4214,-2.7924;-.1996,.9061,-2.545;.9582,-.9431,-.8989;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 26 26 -2.84818170 0.00207508 0.00100000 F 0.00054875 0.00066667 T 0.00207508 0.00054875 0.01071750 0.01000000 F 0.00351670 0.00666667 T Cartesian 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0535,.1684,.0919;-.9568,-.0868,1.8117;.7941,-.0541,-.5195;-2.5412,1.4215,.0883;-1.1226,1.0264,-2.2267;-1.7477,-1.3049,-.5256;.0548,2.2666,.3082;.8785,2.3133,-.219;-.4858,3.0293,.0202;-2.7484,1.8004,-.7891;-1.6422,.4147,-2.7886;-.2038,.9135,-2.5484;.9572,-.9403,-.8994;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 27 27 CONVERGED -2.84818052 0.00053942 0.00100000 T 0.00019390 0.00066667 T 0.00053942 0.00019390 0.00903041 0.01000000 T 0.00302781 0.00666667 T NOSYM 0 W O O O O O O H H H H H H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.000000 298.150000 961.0944 1056.2516 1147.8335 1 NOSYM 298.15 42.850 28.546 30.962 102.358 0.889 0.889 54.645 56.422 2.981 2.981 32.858 38.819 528.69 137.75 704.16 2.139813 -120.465 -73.291 115.345 127.467 141.844 176.827 184.490 194.419 218.585 258.068 268.211 274.206 284.323 310.847 354.681 442.488 454.405 519.469 573.821 588.875 605.211 763.787 784.420 891.598 942.987 1536.424 1571.408 3602.863 3615.193 3661.839 3668.121 3681.427 3703.865 W O O O O O O H H H H H H 0.003 -0.000 0.003 -0.011 -0.003 0.002 0.009 -0.015 0.035 0.017 0.018 -0.008 -0.085 -0.027 -0.028 -0.009 0.018 -0.026 0.009 -0.006 0.002 0.021 0.031 0.024 0.014 0.020 0.060 0.021 -0.069 -0.049 0.478 -0.480 -0.056 0.044 0.664 0.103 -0.059 0.082 -0.218 -0.004 0.001 0.002 0.011 -0.014 -0.001 0.004 0.018 -0.003 -0.015 -0.020 0.009 -0.006 0.027 0.013 0.018 -0.005 -0.008 -0.007 0.003 -0.029 0.301 -0.404 0.414 0.330 0.006 -0.656 -0.045 -0.039 0.008 0.055 -0.009 -0.005 0.014 0.081 0.051 0.051 -0.024 0.114 0.004 0.011 -0.007 -0.037 -0.014 -0.009 -0.003 0.100 -0.038 0.045 0.047 -0.067 -0.161 -0.198 -0.108 0.036 -0.009 0.001 0.073 -0.019 0.274 0.185 -0.151 0.437 0.243 0.049 0.134 0.115 0.067 -0.076 -0.364 -0.204 0.088 -0.242 -0.370 -0.276 0.075 0.072 0.060 -0.017 -0.014 -0.019 0.132 0.223 0.007 -0.062 -0.031 -0.146 -0.055 -0.073 -0.118 0.094 0.118 0.050 -0.009 -0.118 0.223 0.062 0.013 0.207 0.107 -0.006 0.276 0.134 0.049 0.166 -0.036 -0.112 -0.139 0.293 0.160 -0.181 0.179 0.310 0.222 -0.175 0.087 -0.469 -0.009 0.001 0.005 0.122 -0.090 -0.017 -0.041 0.063 -0.136 0.048 0.057 0.069 0.159 -0.117 -0.072 -0.113 0.052 0.005 -0.110 0.056 0.046 -0.017 0.180 0.203 -0.165 -0.017 -0.044 -0.130 -0.136 0.027 0.437 -0.339 -0.088 0.308 -0.197 0.373 0.102 -0.116 0.339 0.015 -0.010 -0.062 0.055 0.094 -0.046 0.083 -0.120 0.218 0.034 0.057 0.135 -0.017 -0.156 0.285 -0.159 0.037 0.020 -0.124 0.185 0.100 0.057 0.208 0.385 -0.139 0.025 -0.294 -0.167 0.031 0.174 -0.230 0.017 0.293 -0.131 -0.035 -0.081 -0.042 0.122 -0.396 -0.027 0.037 -0.023 0.026 0.005 -0.027 0.023 0.038 -0.005 -0.140 -0.100 0.142 0.075 -0.163 0.167 0.128 -0.027 -0.052 0.171 -0.140 -0.015 0.024 -0.216 -0.253 0.267 0.066 0.351 -0.282 -0.044 0.200 0.237 -0.329 0.195 0.149 -0.152 0.367 0.002 0.017 0.037 -0.005 -0.022 -0.017 -0.064 0.024 -0.005 0.002 0.107 -0.019 0.065 0.062 0.002 -0.056 0.037 0.107 -0.001 -0.058 0.064 0.065 0.060 -0.028 0.038 0.154 -0.059 0.041 0.099 0.124 0.224 0.170 0.010 0.110 -0.064 0.062 -0.001 0.182 0.205 0.287 -0.184 0.773 -0.030 -0.028 0.008 0.050 -0.056 -0.004 0.001 0.161 0.075 0.042 0.025 0.024 0.074 -0.029 -0.055 -0.006 -0.021 -0.014 0.162 0.188 -0.047 0.025 -0.063 -0.283 0.211 0.198 -0.108 0.132 0.148 0.055 -0.011 0.125 -0.142 0.056 -0.062 -0.088 -0.040 0.457 -0.633 -0.008 -0.004 -0.024 0.066 0.084 -0.027 0.058 -0.009 0.199 -0.029 -0.025 0.207 -0.003 0.078 -0.257 -0.030 -0.038 0.083 0.043 -0.036 0.046 0.022 -0.006 0.018 0.053 0.012 0.153 -0.429 -0.211 0.221 0.028 0.081 -0.288 0.002 0.097 -0.246 0.217 -0.125 0.535 0.001 0.019 0.000 0.219 -0.171 -0.036 0.022 -0.014 0.126 -0.147 -0.166 -0.198 -0.028 0.000 0.024 -0.167 0.075 0.058 0.043 0.018 -0.011 0.035 0.010 -0.022 0.197 0.228 0.259 0.415 0.374 -0.096 -0.053 -0.051 0.103 -0.073 0.138 -0.150 0.150 -0.125 0.440 -0.031 0.005 -0.009 0.211 -0.015 -0.026 0.029 0.087 0.116 0.119 0.196 -0.025 0.021 -0.008 0.035 0.119 -0.105 0.047 -0.166 -0.246 -0.032 -0.111 -0.245 0.054 -0.096 -0.162 0.065 0.492 0.544 0.035 -0.009 0.119 -0.073 0.003 0.109 -0.053 -0.006 0.204 -0.170 0.030 -0.018 -0.001 -0.101 0.124 0.027 0.082 0.286 -0.011 -0.015 -0.062 -0.012 0.021 -0.005 0.043 -0.298 0.116 0.028 -0.036 -0.226 -0.027 -0.127 -0.436 -0.189 0.028 -0.165 0.013 -0.115 -0.262 -0.074 -0.036 0.099 -0.017 0.000 0.020 -0.023 0.308 0.435 -0.261 0.015 0.009 -0.009 -0.131 -0.042 -0.009 -0.007 -0.015 -0.040 -0.045 -0.053 0.099 0.036 -0.023 -0.051 -0.019 -0.027 0.113 -0.057 -0.003 -0.026 0.085 0.025 0.201 0.145 0.188 0.109 0.470 0.666 0.287 0.077 -0.020 -0.090 0.055 0.042 -0.018 -0.075 0.053 -0.227 0.005 0.026 -0.013 -0.086 -0.250 -0.054 0.034 0.006 0.010 0.016 0.063 -0.033 -0.003 -0.016 0.046 0.006 -0.069 0.238 0.024 -0.016 -0.001 -0.057 -0.029 -0.130 -0.130 -0.168 -0.123 -0.508 -0.573 -0.183 -0.018 0.220 -0.195 -0.019 0.170 -0.059 0.012 0.080 -0.168 0.002 0.002 -0.003 -0.004 0.000 -0.007 -0.011 -0.010 -0.013 -0.019 -0.008 0.011 0.022 0.012 -0.011 -0.001 -0.010 0.016 0.016 0.026 0.079 -0.305 -0.339 -0.469 -0.253 -0.341 -0.409 0.106 0.235 0.087 0.040 -0.220 0.222 -0.017 0.092 -0.150 0.025 -0.046 0.087 -0.000 -0.001 -0.005 -0.006 -0.017 -0.012 0.037 -0.004 0.039 0.015 0.003 -0.016 -0.040 0.104 -0.035 -0.009 -0.018 0.041 -0.002 -0.004 -0.010 0.028 0.032 0.041 0.012 0.015 0.018 -0.020 -0.024 -0.018 0.053 -0.457 0.478 0.055 -0.542 0.433 0.024 0.095 -0.200 0.001 0.003 -0.000 0.001 0.005 -0.005 0.053 -0.022 0.019 -0.013 -0.015 -0.006 -0.081 -0.024 -0.006 -0.004 0.018 -0.013 0.018 0.007 0.030 -0.071 -0.032 -0.119 -0.139 -0.176 -0.169 0.167 0.104 0.003 0.120 0.311 -0.556 0.117 -0.204 0.611 0.025 -0.013 -0.018 0.031 -0.013 -0.005 0.006 -0.004 0.002 -0.235 0.069 0.084 -0.199 0.118 -0.003 -0.000 0.000 -0.004 0.005 0.002 -0.003 0.082 -0.052 -0.022 0.245 0.517 0.287 -0.352 -0.447 -0.253 -0.064 0.154 -0.020 0.019 -0.022 0.001 0.024 -0.073 0.091 -0.082 0.141 -0.014 0.022 -0.005 -0.006 -0.002 -0.003 -0.001 -0.150 -0.020 0.044 -0.029 0.062 0.001 -0.017 0.002 0.006 0.005 -0.001 -0.001 -0.070 0.033 0.017 -0.233 -0.583 -0.294 0.386 0.436 0.226 -0.065 -0.123 -0.070 0.052 0.043 -0.104 0.039 -0.098 0.198 0.028 0.018 0.042 0.000 -0.039 0.020 0.013 0.015 -0.036 0.384 -0.058 -0.152 -0.445 0.390 0.007 0.017 0.010 -0.028 0.015 0.028 -0.004 -0.018 0.056 0.005 -0.043 -0.193 -0.059 0.234 0.296 0.167 0.078 0.030 -0.288 -0.039 -0.046 0.085 -0.030 0.066 -0.186 0.309 -0.112 -0.073 0.002 0.002 -0.002 -0.002 0.004 -0.037 0.011 0.035 0.017 -0.016 -0.005 0.050 0.008 0.003 -0.002 -0.014 -0.017 0.000 0.002 -0.000 0.004 -0.010 -0.018 -0.017 -0.000 -0.013 -0.030 0.542 -0.422 -0.276 -0.025 -0.012 0.044 -0.001 -0.032 -0.016 -0.641 -0.135 0.107 0.005 -0.006 0.000 -0.001 -0.004 0.017 0.039 0.045 0.005 0.004 0.015 -0.046 -0.010 0.002 -0.000 -0.014 -0.001 0.001 -0.006 0.002 0.000 -0.018 -0.051 -0.023 0.049 0.049 0.022 -0.499 0.347 0.229 0.028 -0.002 -0.030 0.007 -0.007 0.051 -0.719 -0.160 0.124 -0.026 -0.037 -0.073 0.035 -0.078 0.575 0.013 0.014 0.011 -0.004 -0.001 0.037 0.004 0.011 -0.012 0.249 0.524 0.230 -0.006 -0.013 0.009 -0.036 -0.037 -0.039 0.000 -0.028 -0.041 0.344 -0.223 -0.150 -0.010 -0.052 0.063 -0.001 -0.026 -0.025 -0.227 -0.051 0.045 -0.018 -0.054 0.038 -0.035 0.110 -0.679 -0.060 0.014 0.014 0.062 -0.047 -0.022 0.001 -0.007 0.022 0.263 0.561 0.222 -0.012 -0.022 -0.005 -0.005 -0.010 0.016 0.004 -0.009 0.017 -0.148 0.156 0.133 0.002 -0.023 0.046 -0.014 0.021 -0.019 -0.078 0.005 0.048 -0.000 -0.000 -0.000 0.000 0.001 0.001 -0.000 -0.001 -0.000 -0.001 -0.002 0.000 0.000 -0.001 -0.001 0.000 0.001 0.001 0.020 0.054 -0.042 0.231 -0.595 0.297 -0.528 -0.206 0.421 0.006 0.005 0.001 -0.010 0.003 0.006 0.004 0.005 0.009 -0.012 -0.005 0.004 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.001 -0.001 -0.001 -0.001 0.001 -0.021 0.036 0.054 -0.000 0.000 -0.000 0.001 0.001 -0.001 0.008 -0.004 0.011 -0.010 -0.005 0.006 0.014 0.002 -0.002 0.580 -0.162 -0.363 -0.228 -0.459 -0.488 -0.000 0.002 -0.003 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 -0.002 0.022 -0.028 -0.036 -0.000 -0.000 0.000 -0.001 -0.002 0.002 0.034 0.001 -0.021 -0.019 0.024 -0.008 0.008 -0.012 0.025 0.373 0.387 0.351 -0.725 0.056 0.229 0.001 -0.005 -0.002 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.000 0.001 0.001 -0.002 -0.002 -0.000 -0.000 -0.000 0.017 0.032 -0.035 -0.649 -0.012 0.388 0.381 -0.499 0.166 -0.003 0.006 -0.014 0.022 0.022 0.020 -0.034 0.003 0.011 -0.002 0.012 0.005 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.001 0.008 0.004 -0.014 0.025 -0.055 0.000 0.001 0.001 -0.000 -0.000 -0.000 0.001 0.000 -0.001 -0.016 -0.000 0.010 0.003 -0.005 0.002 0.221 -0.390 0.878 -0.016 -0.019 -0.017 0.012 0.001 -0.005 0.027 -0.136 -0.059 -0.000 0.000 0.000 0.000 0.000 -0.001 -0.012 0.055 0.024 0.002 -0.004 0.008 -0.002 -0.001 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.004 -0.001 0.002 0.007 -0.009 0.004 -0.034 0.059 -0.134 0.016 0.018 0.017 0.024 -0.003 -0.009 0.178 -0.889 -0.387 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.002 -0.001 -0.000 0.001 -0.001 -0.063 -0.025 -0.014 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.001 -0.000 0.001 -0.006 0.008 -0.003 0.005 -0.009 0.018 0.409 0.475 0.437 0.598 -0.075 -0.216 -0.007 0.033 0.014 -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 0.061 -0.035 -0.008 -0.544 -0.034 0.350 -0.421 0.591 -0.222 -0.001 0.004 -0.008 -0.003 -0.003 -0.003 -0.007 0.001 0.002 0.001 -0.005 -0.003 -120.464631 -73.290780 115.344950 127.467439 141.843713 176.827198 184.490390 194.419156 218.585234 258.068355 268.211462 274.205768 284.323444 310.846906 354.681424 442.487555 454.404731 519.468560 573.820742 588.875148 605.210892 763.787089 784.420079 891.597542 942.986638 1536.423548 1571.407596 3602.863253 3615.193019 3661.838880 3668.121423 3681.427307 3703.865216 2303.289806 4147.002296 432.769754 319.286481 2805.132774 2252.099585 258.931291 1400.015217 1447.932163 156.812816 1026.552171 635.201686 485.311992 3146.799222 1064.321398 1380.799600 2045.860450 23.240473 1884.411904 1490.673442 777.606998 182.157770 1051.056759 2268.520013 792.210895 439.358926 375.318175 81.751337 99.131856 238.430994 192.522462 199.607355 214.534208 -69.548251 -76.183635 12.512197 10.201355 99.733620 99.819347 11.973920 68.225995 79.331763 10.143653 69.013877 43.658247 34.586910 245.184863 94.621386 153.147455 233.021998 3.026093 271.037980 220.030969 117.962771 34.873704 206.658342 506.978507 187.251118 169.203164 147.831340 73.827934 89.830289 218.846705 177.012192 184.192032 199.172693 -120.465 -73.291 124.547 -126.370 -0.245 0.240 -0.097 -0.144 0.028 -0.014 68.532 76.415 0.00231580 -0.00155520 3.944931 2.573375 1.000000 298.150000 961.0944 1056.2516 1147.8335 1 NOSYM 298.15 42.850 28.546 33.991 105.386 0.889 0.889 55.255 57.033 2.981 2.981 34.786 40.748 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0535,.1684,.0919;-.9568,-.0868,1.8117;.7941,-.0541,-.5195;-2.5412,1.4215,.0883;-1.1226,1.0264,-2.2267;-1.7477,-1.3049,-.5256;.0548,2.2666,.3082;.8785,2.3133,-.219;-.4858,3.0293,.0202;-2.7484,1.8004,-.7891;-1.6422,.4147,-2.7886;-.2038,.9135,-2.5484;.9572,-.9403,-.8994;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -9.367 -9.167 -9.071 -8.649 -8.278 -8.210 -7.817 -7.322 -7.215 -6.913 -2.197 -1.942 -1.847 -1.013 0.083 0.385 0.435 0.820 1.163 1.683 A A A A A A A A A A A A A A A A A A A A 0.00000000008483 0.00005614146648 0.00006834528134 1 2 3 4 5 6 7 8 9 10 11 12 13 74 8 8 8 8 8 8 1 1 1 1 1 1 -1.053505 0.168436 0.091943 -0.956774 -0.086802 1.811713 0.794073 -0.054142 -0.519479 -2.541199 1.421527 0.088258 -1.122635 1.026385 -2.226729 -1.747707 -1.304922 -0.525648 0.054781 2.266616 0.308189 0.878464 2.313310 -0.218989 -0.485778 3.029305 0.020219 -2.748400 1.800356 -0.789070 -1.642189 0.414682 -2.788572 -0.203753 0.913550 -2.548415 0.957179 -0.940331 -0.899423 1 3 -3 -1.053505 0.168436 0.091943 Rho 0.4361416E+07 3,-3 2 3 -3 -0.956774 -0.086802 1.811713 Rho 0.3193055E+03 3,-3 3 3 -3 0.794073 -0.054142 -0.519479 Rho 0.3186952E+03 3,-3 4 3 -3 -2.541199 1.421527 0.088258 Rho 0.3187061E+03 3,-3 5 3 -3 -1.122635 1.026385 -2.226729 Rho 0.3185483E+03 3,-3 6 3 -3 -1.747707 -1.304922 -0.525648 Rho 0.3193040E+03 3,-3 7 3 -3 0.054781 2.266616 0.308189 Rho 0.3185089E+03 3,-3 8 3 -3 0.878464 2.313310 -0.218989 Rho 0.4630509E+00 3,-3 9 3 -3 -0.485778 3.029305 0.020219 Rho 0.4638371E+00 3,-3 10 3 -3 -2.748400 1.800356 -0.789070 Rho 0.4659948E+00 3,-3 11 3 -3 -1.642189 0.414682 -2.788572 Rho 0.4638612E+00 3,-3 12 3 -3 -0.203753 0.913550 -2.548415 Rho 0.4633596E+00 3,-3 13 3 -3 0.957179 -0.940331 -0.899423 Rho 0.4659265E+00 3,-3 14 3 -1 -1.428762 -0.628501 -0.242889 Rho 0.2407507E+00 |GRAD(Rho)| 0.3387599E-15 GRAD(Rho)x 0.2661716E-16 GRAD(Rho)y -0.3366448E-15 GRAD(Rho)z -0.2683400E-16 Laplacian 0.8966248E+00 (-1/4)Del**2(Rho)) -0.2241562E+00 Diamond 0.3180711E+01 Metallicity 0.7160582E+01 Ellipticity 0.1584189E-01 Gb(Abramov) 0.4169523E+00 Vb(Abramov) -0.6097484E+00 Hb(Abramov) -0.1927961E+00 Ex_ueg -0.1106136E+00 Ec_ueg -0.1449102E-01 Delta_ex -0.1084065E+00 Delta_ec 0.1976673E-01 Delta_et -0.2737344E+00 Pxc 0.7633249E+01 Qxc -0.5484292E+01 3,-1 15 3 -1 -1.001226 0.030164 1.022387 Rho 0.2412201E+00 |GRAD(Rho)| 0.3532275E-10 GRAD(Rho)x 0.2009770E-11 GRAD(Rho)y -0.5122547E-11 GRAD(Rho)z 0.3489151E-10 Laplacian 0.8892566E+00 (-1/4)Del**2(Rho)) -0.2223141E+00 Diamond 0.3148344E+01 Metallicity 0.7243391E+01 Ellipticity 0.1584217E-01 Gb(Abramov) 0.4165941E+00 Vb(Abramov) -0.6108741E+00 Hb(Abramov) -0.1942800E+00 Ex_ueg -0.1109012E+00 Ec_ueg -0.1452350E-01 Delta_ex -0.1074983E+00 Delta_ec 0.1946425E-01 Delta_et -0.2689899E+00 Pxc 0.7635987E+01 Qxc -0.5522861E+01 3,-1 16 3 -1 -1.085125 0.593863 -1.110068 Rho 0.4063859E-01 |GRAD(Rho)| 0.5509848E-16 GRAD(Rho)x -0.1121392E-18 GRAD(Rho)y 0.1129783E-16 GRAD(Rho)z 0.5392762E-16 Laplacian 0.1502025E+00 (-1/4)Del**2(Rho)) -0.3755062E-01 Diamond 0.5906781E-01 Metallicity 0.2203774E+01 Ellipticity 0.6234917E-01 Gb(Abramov) 0.3882593E-01 Vb(Abramov) -0.4010124E-01 Hb(Abramov) -0.1275309E-02 Ex_ueg -0.1031898E-01 Ec_ueg -0.1904351E-02 Delta_ex -0.1183182E-01 Delta_ec 0.4647063E-02 Delta_et -0.4640193E-01 Pxc 0.5418630E+01 Qxc -0.2546087E+01 3,-1 17 3 -1 -1.834674 0.841389 0.058844 Rho 0.1444789E+00 |GRAD(Rho)| 0.9645837E-14 GRAD(Rho)x 0.5946822E-14 GRAD(Rho)y -0.7438006E-14 GRAD(Rho)z 0.1534125E-14 Laplacian 0.5364083E+00 (-1/4)Del**2(Rho)) -0.1341021E+00 Diamond 0.1067800E+01 Metallicity 0.5110441E+01 Ellipticity 0.1013079E+00 Gb(Abramov) 0.2036215E+00 Vb(Abramov) -0.2731409E+00 Hb(Abramov) -0.6951943E-01 Ex_ueg -0.5599178E-01 Ec_ueg -0.8091026E-02 Delta_ex -0.5737791E-01 Delta_ec 0.1427222E-01 Delta_et -0.1901497E+00 Pxc 0.6920233E+01 Qxc -0.4020250E+01 3,-1 18 3 -1 -1.525035 0.549670 -2.662992 Rho 0.3372003E+00 |GRAD(Rho)| 0.2043588E-15 GRAD(Rho)x 0.1394504E-15 GRAD(Rho)y -0.5408898E-16 GRAD(Rho)z -0.1392497E-15 Laplacian -0.1809681E+01 (-1/4)Del**2(Rho)) 0.4524202E+00 Diamond 0.6675218E+01 Metallicity -0.6220489E+01 Ellipticity 0.2201187E-01 Gb(Abramov) 0.1674323E+00 Vb(Abramov) -0.7872848E+00 Hb(Abramov) -0.6198525E+00 Ex_ueg -0.1733414E+00 Ec_ueg -0.2141820E-01 Delta_ex 0.1841504E+00 Delta_ec 0.6278668E-01 Delta_et -0.1524074E+01 Pxc 0.8093184E+01 Qxc 0.2932953E+01 3,-1 19 3 -1 -0.081911 0.033559 -0.242134 Rho 0.1403984E+00 |GRAD(Rho)| 0.9542872E-16 GRAD(Rho)x -0.6440161E-16 GRAD(Rho)y 0.1189234E-16 GRAD(Rho)z 0.6940927E-16 Laplacian 0.5140884E+00 (-1/4)Del**2(Rho)) -0.1285221E+00 Diamond 0.9921647E+00 Metallicity 0.5083688E+01 Ellipticity 0.1215474E+00 Gb(Abramov) 0.1945758E+00 Vb(Abramov) -0.2606294E+00 Hb(Abramov) -0.6605367E-01 Ex_ueg -0.5389327E-01 Ec_ueg -0.7831734E-02 Delta_ex -0.5464742E-01 Delta_ec 0.1383928E-01 Delta_et -0.1836903E+00 Pxc 0.6881397E+01 Qxc -0.3948718E+01 3,-1 20 3 -1 0.916464 -0.740173 -0.812926 Rho 0.3356639E+00 |GRAD(Rho)| 0.9436680E-13 GRAD(Rho)x -0.8859452E-13 GRAD(Rho)y 0.2520531E-13 GRAD(Rho)z 0.2051330E-13 Laplacian -0.1723645E+01 (-1/4)Del**2(Rho)) 0.4309113E+00 Diamond 0.6350152E+01 Metallicity -0.6481463E+01 Ellipticity 0.4720801E-02 Gb(Abramov) 0.1782151E+00 Vb(Abramov) -0.7873415E+00 Hb(Abramov) -0.6091264E+00 Ex_ueg -0.1722892E+00 Ec_ueg -0.2130379E-01 Delta_ex 0.1749909E+00 Delta_ec 0.5996433E-01 Delta_et -0.1452231E+01 Pxc 0.8087253E+01 Qxc 0.2918251E+01 3,-1 21 3 -1 -0.486413 1.261041 0.176723 Rho 0.4878886E-01 |GRAD(Rho)| 0.1282045E-15 GRAD(Rho)x -0.2892660E-16 GRAD(Rho)y -0.1248501E-15 GRAD(Rho)z -0.3476964E-17 Laplacian 0.1897323E+00 (-1/4)Del**2(Rho)) -0.4743307E-01 Diamond 0.9808426E-01 Metallicity 0.2365954E+01 Ellipticity 0.5905158E-01 Gb(Abramov) 0.5032613E-01 Vb(Abramov) -0.5321918E-01 Hb(Abramov) -0.2893055E-02 Ex_ueg -0.1316677E-01 Ec_ueg -0.2348037E-02 Delta_ex -0.1574650E-01 Delta_ec 0.6056391E-02 Delta_et -0.6356114E-01 Pxc 0.5607566E+01 Qxc -0.2599981E+01 3,-1 22 3 -1 -0.365215 2.859683 0.081927 Rho 0.3386023E+00 |GRAD(Rho)| 0.3924335E-15 GRAD(Rho)x -0.2961299E-15 GRAD(Rho)y -0.1637027E-15 GRAD(Rho)z -0.1987777E-15 Laplacian -0.1842475E+01 (-1/4)Del**2(Rho)) 0.4606189E+00 Diamond 0.6811871E+01 Metallicity -0.6152164E+01 Ellipticity 0.2334578E-01 Gb(Abramov) 0.1652212E+00 Vb(Abramov) -0.7910613E+00 Hb(Abramov) -0.6258401E+00 Ex_ueg -0.1743030E+00 Ec_ueg -0.2152271E-01 Delta_ex 0.1878529E+00 Delta_ec 0.6381668E-01 Delta_et -0.1552118E+01 Pxc 0.8098562E+01 Qxc 0.2943633E+01 3,-1 23 3 -1 -0.408710 0.936867 -2.477134 Rho 0.3370549E+00 |GRAD(Rho)| 0.2945913E-14 GRAD(Rho)x -0.2700274E-14 GRAD(Rho)y 0.1188791E-15 GRAD(Rho)z 0.1171662E-14 Laplacian -0.1810038E+01 (-1/4)Del**2(Rho)) 0.4525095E+00 Diamond 0.6678163E+01 Metallicity -0.6214791E+01 Ellipticity 0.2183256E-01 Gb(Abramov) 0.1670356E+00 Vb(Abramov) -0.7865807E+00 Hb(Abramov) -0.6195451E+00 Ex_ueg -0.1732417E+00 Ec_ueg -0.2140736E-01 Delta_ex 0.1841385E+00 Delta_ec 0.6282963E-01 Delta_et -0.1524731E+01 Pxc 0.8092624E+01 Qxc 0.2930759E+01 3,-1 24 3 -1 0.694435 2.303857 -0.103772 Rho 0.3379098E+00 |GRAD(Rho)| 0.4639483E-14 GRAD(Rho)x 0.4358315E-15 GRAD(Rho)y 0.4575925E-14 GRAD(Rho)z 0.6290943E-15 Laplacian -0.1834997E+01 (-1/4)Del**2(Rho)) 0.4587492E+00 Diamond 0.6768172E+01 Metallicity -0.6156195E+01 Ellipticity 0.2342967E-01 Gb(Abramov) 0.1648588E+00 Vb(Abramov) -0.7884668E+00 Hb(Abramov) -0.6236080E+00 Ex_ueg -0.1738278E+00 Ec_ueg -0.2147107E-01 Delta_ex 0.1869389E+00 Delta_ec 0.6356036E-01 Delta_et -0.1544580E+01 Pxc 0.8095910E+01 Qxc 0.2941124E+01 3,-1 25 3 -1 -2.698985 1.712806 -0.591533 Rho 0.3368097E+00 |GRAD(Rho)| 0.8531796E-15 GRAD(Rho)x 0.5114245E-15 GRAD(Rho)y -0.1486839E-15 GRAD(Rho)z 0.6665234E-15 Laplacian -0.1742302E+01 (-1/4)Del**2(Rho)) 0.4355754E+00 Diamond 0.6392748E+01 Metallicity -0.6448581E+01 Ellipticity 0.5126406E-02 Gb(Abramov) 0.1777569E+00 Vb(Abramov) -0.7910892E+00 Hb(Abramov) -0.6133323E+00 Ex_ueg -0.1730737E+00 Ec_ueg -0.2138910E-01 Delta_ex 0.1772984E+00 Delta_ec 0.6029731E-01 Delta_et -0.1463532E+01 Pxc 0.8091680E+01 Qxc 0.2940404E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 15 19 17 16 14 21 20 25 18 23 24 22 1 1 1 1 1 1 3 4 5 5 7 7 2 3 4 5 6 7 13 10 11 12 8 9 1.741297 1.958807 1.945117 2.473276 1.741872 2.382734 0.977902 0.977828 0.979687 0.980081 0.979056 0.978174 1.741325 1.959512 1.946626 2.473750 1.741880 2.384104 0.978077 0.977981 0.979796 0.980198 0.979202 0.978313 21 23 23 29 21 27 17 17 17 17 18 18 1 2 3 4 5 6 7 8 9 10 11 12 13 W O O O O O O H H H H H H 2.3171 -0.7841 -0.8196 -0.7947 -0.6917 -0.7886 -0.6549 0.3849 0.3928 0.3184 0.3951 0.3982 0.3272 2.1642 1.9637 1.8802 1.8820 1.8653 1.9617 1.8584 0.5382 0.5320 0.5743 0.5323 0.5246 0.5707 6.1419 4.7857 4.9065 4.8807 4.7915 4.7914 4.7623 0.0770 0.0752 0.1073 0.0727 0.0771 0.1021 3.3500 0.0347 0.0330 0.0321 0.0349 0.0355 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 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 W O O O O O O H H H H H H 2.467730 -0.829365 -0.568363 -0.579125 -0.216581 -0.826294 -0.218808 0.143719 0.143894 0.102574 0.143442 0.133328 0.103848 1.900615 -0.694533 -0.726289 -0.786250 -0.576346 -0.712226 -0.694148 0.411161 0.415586 0.389721 0.370127 0.349902 0.352680 2.109523 -0.757769 -0.810262 -0.780224 -0.704742 -0.767471 -0.714554 0.439456 0.408182 0.384335 0.412371 0.390463 0.390692 3.28477186 5.37884528 -9.42459236 11.33775303 -9.48771982 -5.43448371 8.52670199 7.39437835 -5.98383627 2.09334147 -51.7392 66.2718 -25.7115 -64.9182 -1.4059 -77.5029 Oct18-2020 22:22:39 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 0 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 Oct18-2020 22:22:40 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct18-2020 22:22:41 Nodes: 1 Procs: 1 Oct18-2020 22:22:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct18-2020 22:22:44 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -2.65115062 -2.76366394 -2.67344505 -2.81405934 -2.83232927 -2.83829706 -2.83984586 -2.84045483 -2.84176734 -2.84295743 -2.84390759 -2.84447167 -2.84485719 -2.84537001 -2.84563903 -2.84621485 -2.84653871 -2.84685753 -2.84687318 -2.84746757 -2.84770974 -2.84790264 -2.84805231 -2.84811341 -2.84816770 -2.84818170 -2.84818052 GEOMETRY CONVERGED