ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 19:15:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.30 0.04 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 Oct30-2023 19:15:35 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 19:15:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 0.60 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Oct30-2023 19:15:35 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 0 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 19:15:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.17 0.05 1.26 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Oct30-2023 19:15:35 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 0 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 19:15:37 Nodes: 1 Procs: 1 Oct30-2023 19:15:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 19:15:39 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Oct30-2023 19:15:35 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 0 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 19:15:37 Nodes: 1 Procs: 1 Oct30-2023 19:15:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 19:15:39 Nodes: 1 Procs: 1 Oct30-2023 19:15:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 19:15:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O1P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9129,.176,-1.3957;1.1011,1.5437,-1.4905;-.7773,1.7154,-1.0873;-1.0668,-1.5637,-1.1146;.8308,-1.7863,-1.463;1.9066,-.2012,-1.1407;-1.6445,-2.4606,.2424;2.9463,-.2838,-2.5318;2.9753,-.2703,.2122;-1.295,2.7321,-2.3974;-1.0954,2.6456,.3477;-1.7113,-2.3871,-2.5043;.0446,-.0371,.226;-.0728,-.031,1.9062;.8044,-1.1202,2.4689;-1.5401,.0581,2.2586;.6723,1.4045,2.2476;.1011,2.1139,1.8702;/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)(7,8,9)(10,11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;2.1,3.1,4.1,5.4 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 Oct30-2023 19:15:39 1 1 Oxygen TZP 1s t21.W ADF 2019 Oct30-2023 19:15:38 1 1 Tungsten TZP 4d t21.P ADF 2019 Oct30-2023 19:15:36 1 1 Phosphorus TZP 1s t21.H ADF 2019 Oct30-2023 19:15:36 1 1 Hydrogen TZP 1 1 -5.49935389 0.02008856 0.00100000 F 0.00614135 0.00066667 F 0.02008856 0.00614135 0.01252337 0.01000000 F 0.00464520 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O1P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9084,.1782,-1.3891;1.1004,1.541,-1.4876;-.7755,1.7175,-1.0865;-1.0681,-1.561,-1.1121;.828,-1.7816,-1.4564;1.9072,-.2001,-1.1424;-1.6468,-2.464,.2491;2.9506,-.2864,-2.535;2.9837,-.2707,.2134;-1.2939,2.738,-2.3976;-1.0904,2.6517,.3532;-1.7148,-2.3903,-2.5016;.0463,-.0359,.2243;-.0728,-.0325,1.9112;.8078,-1.1219,2.4619;-1.5417,.0478,2.2487;.6665,1.4071,2.2399;.0886,2.1113,1.861;/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)(7,8,9)(10,11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;2.1,3.1,4.1,5.4 2 2 -5.49975266 0.01247992 0.00100000 F 0.00256023 0.00066667 F 0.01247992 0.00256023 0.00475941 0.01000000 T 0.00231245 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O1P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9048,.1784,-1.3863;1.0982,1.5383,-1.4877;-.7754,1.718,-1.0878;-1.0686,-1.5595,-1.1113;.8262,-1.7768,-1.4524;1.9072,-.1983,-1.1453;-1.6458,-2.4666,.2485;2.9513,-.2881,-2.5381;2.987,-.2688,.2088;-1.2936,2.7395,-2.3988;-1.0877,2.6543,.3526;-1.7134,-2.3924,-2.5005;.0472,-.0352,.2202;-.0748,-.0332,1.9157;.8052,-1.1226,2.4651;-1.5437,.0499,2.2485;.6647,1.4039,2.2433;.0872,2.1072,1.86;/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)(7,8,9)(10,11,12);(2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;2.1,3.1,4.1,5.4 3 3 -5.49987421 0.00599370 0.00100000 F 0.00124436 0.00066667 F 0.00599370 0.00124436 0.00747539 0.01000000 T 0.00227695 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6;4/E:(2,3,4);;;;;;;;;;;;/CRV:2-1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1OP4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4;s13;s14;s14;s14;s17;/rC:-1.9031,.1796,-1.3838;1.0984,1.5365,-1.488;-.7738,1.7182,-1.0864;-1.0691,-1.558,-1.1097;.825,-1.7752,-1.4512;1.9076,-.1984,-1.147;-1.6451,-2.4672,.2485;2.9501,-.291,-2.5406;2.9887,-.2694,.2055;-1.2918,2.7407,-2.3965;-1.0826,2.6543,.3544;-1.7123,-2.3911,-2.4997;.0489,-.0355,.2182;-.0752,-.0332,1.9179;.8079,-1.1203,2.4671;-1.5454,.0453,2.2464;.6585,1.4064,2.2433;.0797,2.1067,1.856;/R:/0/N:17,15,16,8,9,10,11,7,12,13,2,5,1,14,6,3,4/E:(2,3)(4,5,6,7)(8,9)(12,13)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,14.4 4 4 -5.49989226 0.00307496 0.00100000 F 0.00077675 0.00066667 F 0.00307496 0.00077675 0.00346317 0.01000000 T 0.00118698 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6;4/E:(2,3,4);;;;;;;;;;;;/CRV:2-1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1OP4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4;s13;s14;s14;s14;s17;/rC:-1.9034,.18,-1.383;1.0982,1.536,-1.489;-.7734,1.7177,-1.0851;-1.0691,-1.5572,-1.108;.8249,-1.7747,-1.4507;1.9077,-.198,-1.1474;-1.6443,-2.4681,.2487;2.9484,-.293,-2.5422;2.9889,-.2684,.2043;-1.2914,2.7405,-2.3948;-1.0803,2.6537,.3558;-1.7095,-2.3895,-2.4997;.0498,-.0358,.2168;-.0761,-.0328,1.9188;.8069,-1.1199,2.4682;-1.5472,.0442,2.2447;.6564,1.4067,2.2447;.0802,2.1066,1.8526;/R:/0/N:17,15,16,8,9,10,11,7,12,13,2,5,1,14,6,3,4/E:(2,3)(4,5,6,7)(8,9)(12,13)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,14.4 5 5 -5.49988735 0.00175383 0.00100000 F 0.00057919 0.00066667 T 0.00175383 0.00057919 0.00388000 0.01000000 T 0.00150809 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O3P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9048,.1807,-1.382;1.0983,1.5358,-1.4909;-.7729,1.7169,-1.0833;-1.0692,-1.5559,-1.1055;.825,-1.7747,-1.4503;1.9077,-.1976,-1.1476;-1.6441,-2.4695,.2492;2.9463,-.2959,-2.5438;2.9892,-.2669,.2036;-1.2909,2.7401,-2.3925;-1.0772,2.6531,.3579;-1.7056,-2.3867,-2.4999;.0508,-.0362,.2148;-.0771,-.0324,1.9193;.8065,-1.119,2.4689;-1.5488,.0426,2.2424;.6537,1.4071,2.2454;.0797,2.1066,1.8489;/R:/0/N:17,15,16,10,11,7,12,8,9,1,2,5,13,14,3,4,6/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.3,14.4 6 6 -5.49987160 0.00161157 0.00100000 F 0.00054322 0.00066667 T 0.00161157 0.00054322 0.00309179 0.01000000 T 0.00122469 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O3P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9072,.1812,-1.3809;1.0982,1.5363,-1.493;-.7729,1.7161,-1.0825;-1.069,-1.5549,-1.103;.8256,-1.7754,-1.4491;1.9076,-.1971,-1.147;-1.645,-2.4708,.25;2.9456,-.298,-2.5434;2.9893,-.2641,.2046;-1.2915,2.7393,-2.3916;-1.0759,2.6533,.3588;-1.7025,-2.3842,-2.4997;.0509,-.036,.2133;-.0775,-.0325,1.9185;.8054,-1.1202,2.4667;-1.5493,.0427,2.2398;.6542,1.4061,2.2444;.0805,2.1065,1.8486;/R:/0/N:17,15,16,10,11,7,12,8,9,1,2,5,13,14,3,4,6/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.3,14.4 7 7 -5.49985151 0.00143955 0.00100000 F 0.00035641 0.00066667 T 0.00143955 0.00035641 0.00295278 0.01000000 T 0.00120687 0.00666667 T Cartesian 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O3P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9094,.1814,-1.3793;1.0981,1.5366,-1.4946;-.7733,1.7156,-1.0831;-1.0684,-1.5543,-1.1018;.8266,-1.7765,-1.4476;1.9075,-.1969,-1.1463;-1.6462,-2.4714,.2502;2.9467,-.2988,-2.5419;2.9891,-.2613,.2061;-1.2927,2.7383,-2.3924;-1.0756,2.6538,.3581;-1.702,-2.3823,-2.4995;.0504,-.0354,.2121;-.0772,-.0332,1.9172;.8048,-1.1218,2.4638;-1.5487,.0441,2.2389;.6562,1.4044,2.243;.0807,2.1058,1.8515;/R:/0/N:17,15,16,10,11,7,12,8,9,1,2,5,13,14,3,4,6/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.3,14.4 8 8 CONVERGED -5.49983864 0.00065454 0.00100000 T 0.00015567 0.00066667 T 0.00065454 0.00015567 0.00178515 0.01000000 T 0.00076788 0.00666667 T NOSYM -2 O O W W O W O O O O O O O P O O O H 15.99491400 15.99491400 183.95093200 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400 1.00782500 1410.05 225.81 1715.33 1.515122 43.639 49.443 68.404 74.644 84.597 105.972 107.285 113.265 144.563 152.946 156.241 161.989 171.241 190.648 194.165 203.097 207.257 230.201 272.122 273.148 275.142 339.256 340.229 344.711 371.902 386.958 464.278 482.034 488.723 493.236 544.040 558.123 560.429 585.579 658.996 695.532 704.043 770.851 882.741 894.011 899.467 937.864 947.808 959.611 1050.144 1103.714 1237.341 3458.942 O O W W O W O O O O O O O P O O O H -0.147 0.023 0.308 -0.107 -0.158 -0.320 -0.024 -0.017 0.017 0.036 0.057 0.074 0.035 0.009 -0.006 0.064 -0.018 -0.084 0.112 -0.147 -0.035 0.193 -0.121 0.022 -0.051 0.158 0.022 -0.203 -0.071 0.046 0.314 0.108 0.010 0.033 0.227 -0.026 0.064 0.020 -0.008 -0.190 -0.044 -0.023 -0.355 -0.133 0.065 -0.243 0.038 -0.276 -0.148 -0.115 0.158 -0.006 -0.063 0.032 0.032 0.025 -0.099 -0.122 -0.130 -0.257 -0.047 0.055 -0.060 0.039 0.029 0.014 0.093 -0.194 0.386 -0.033 -0.038 0.049 -0.287 0.055 -0.111 -0.083 -0.242 0.025 0.027 0.341 0.017 -0.139 0.182 0.079 0.111 -0.054 0.050 0.274 0.090 -0.130 -0.041 0.041 -0.010 0.104 -0.106 0.004 0.188 -0.129 -0.175 0.132 -0.194 0.148 0.077 -0.103 0.033 0.077 -0.112 0.010 -0.017 -0.042 -0.033 -0.027 0.005 -0.044 -0.022 -0.017 -0.002 -0.005 -0.018 -0.025 0.005 0.035 -0.035 -0.004 0.034 0.032 0.008 0.071 0.044 0.090 0.035 0.100 -0.087 0.062 0.100 -0.067 -0.021 0.009 0.073 -0.006 0.000 -0.012 -0.109 0.031 -0.029 0.009 -0.035 0.042 0.007 -0.041 -0.243 -0.259 -0.115 0.084 0.431 0.044 0.467 -0.197 -0.062 0.543 -0.031 0.145 -0.207 0.015 0.290 -0.072 -0.115 -0.123 -0.048 -0.059 0.008 -0.049 0.044 -0.075 -0.054 0.080 -0.151 0.037 -0.025 0.063 0.045 -0.177 -0.185 0.252 -0.033 0.220 -0.142 -0.011 0.207 -0.114 -0.173 -0.052 0.088 0.086 -0.056 -0.083 0.252 -0.181 0.018 -0.028 0.011 0.178 0.096 0.024 0.315 0.220 0.050 0.198 -0.019 0.148 0.087 0.183 -0.158 0.024 0.110 -0.204 -0.045 0.047 0.010 0.036 0.039 0.009 0.003 0.019 -0.127 -0.039 0.041 0.086 -0.079 0.150 -0.240 0.019 0.042 0.029 0.204 0.039 0.187 0.206 0.086 0.165 -0.145 -0.052 0.155 0.042 0.024 -0.138 -0.033 -0.027 -0.109 -0.231 -0.032 0.212 -0.016 -0.022 -0.028 0.049 -0.262 -0.031 0.152 -0.271 -0.214 0.064 -0.403 0.071 -0.047 -0.240 0.104 -0.063 -0.236 0.145 0.114 -0.027 -0.124 -0.025 -0.033 -0.319 0.071 0.015 0.045 -0.039 -0.080 -0.082 -0.059 0.012 -0.065 -0.040 0.033 0.006 0.158 0.147 0.152 0.130 -0.172 0.145 -0.169 0.316 0.118 -0.130 0.131 0.217 0.323 -0.022 0.132 -0.237 -0.346 0.169 0.065 0.106 -0.021 0.009 0.059 -0.022 0.090 0.136 0.007 -0.020 -0.108 -0.101 -0.165 0.116 0.097 -0.123 0.052 -0.103 -0.097 -0.029 -0.113 0.094 0.001 0.013 0.039 -0.136 0.072 -0.108 0.048 0.000 -0.027 0.106 0.198 0.108 0.071 -0.080 -0.395 0.255 0.019 0.177 -0.135 -0.008 0.033 0.357 -0.006 0.208 -0.274 -0.110 -0.203 -0.020 -0.062 0.102 -0.105 -0.004 -0.154 0.151 0.011 -0.057 0.002 0.016 0.032 -0.043 -0.219 -0.020 -0.063 0.199 -0.075 -0.007 0.122 -0.122 0.029 0.275 -0.039 -0.024 0.309 0.088 0.134 0.035 0.086 -0.016 -0.020 -0.053 -0.062 -0.018 -0.054 0.010 0.116 -0.062 0.087 0.084 0.017 -0.230 -0.097 -0.381 -0.008 -0.150 0.234 0.219 -0.140 0.008 -0.307 -0.218 0.245 0.264 -0.171 -0.070 0.104 -0.104 0.135 0.073 -0.009 0.045 -0.047 -0.017 0.009 -0.106 -0.082 0.016 -0.062 -0.159 0.033 -0.083 0.155 0.103 -0.025 0.165 -0.128 -0.002 0.082 -0.091 -0.115 -0.083 -0.090 -0.020 0.028 0.032 0.106 -0.095 0.022 -0.035 0.055 0.070 -0.070 0.091 0.233 0.427 0.194 -0.241 -0.076 -0.138 0.360 -0.157 -0.133 -0.146 -0.145 -0.052 -0.107 0.062 -0.030 -0.172 -0.232 0.195 0.133 0.160 -0.051 0.012 0.003 -0.070 0.029 -0.031 -0.172 -0.007 -0.029 -0.169 -0.042 -0.010 0.143 -0.045 0.024 0.218 0.023 0.018 0.026 0.034 0.008 0.046 0.002 0.058 0.105 0.086 -0.000 -0.000 0.043 -0.147 0.113 -0.098 -0.047 -0.041 0.283 -0.080 0.029 0.107 -0.202 0.119 -0.314 0.034 0.126 0.247 -0.246 -0.235 -0.232 0.332 -0.115 0.037 0.008 0.015 -0.119 0.156 -0.127 -0.015 0.018 -0.125 0.063 -0.041 -0.394 0.010 -0.012 -0.025 -0.027 0.013 -0.085 -0.140 0.062 0.185 -0.048 0.040 0.009 0.055 0.033 0.052 0.009 -0.039 0.020 -0.032 0.006 0.060 -0.027 -0.013 -0.001 0.025 0.012 0.052 -0.003 -0.104 0.002 -0.044 -0.069 0.001 0.085 0.173 0.016 0.086 0.186 0.163 -0.148 -0.268 0.139 -0.085 0.147 -0.001 0.056 -0.061 -0.244 0.020 0.032 -0.268 0.028 0.051 -0.264 -0.012 0.010 -0.448 0.005 0.046 -0.397 -0.087 0.002 -0.362 0.007 0.063 -0.002 0.024 -0.081 0.002 -0.022 0.009 -0.023 0.005 -0.001 -0.033 -0.067 -0.008 -0.034 0.020 -0.009 -0.005 0.337 -0.191 -0.019 -0.071 -0.338 -0.043 0.115 0.396 -0.058 0.270 0.159 -0.023 -0.324 -0.154 0.008 -0.287 0.154 0.007 0.000 -0.041 0.118 -0.013 -0.002 0.117 -0.082 -0.026 0.193 0.002 0.105 0.178 0.073 -0.031 0.126 0.047 0.001 0.246 -0.135 0.020 -0.032 0.084 0.107 -0.042 0.117 -0.258 -0.042 0.143 0.216 -0.014 0.047 -0.102 -0.066 -0.244 0.032 0.003 0.210 0.319 0.081 -0.255 0.074 -0.013 -0.285 0.075 0.038 0.060 -0.101 0.098 0.168 -0.446 0.095 0.033 0.217 0.024 -0.007 -0.057 -0.019 -0.023 0.002 0.148 -0.022 0.012 0.136 -0.025 -0.002 0.081 -0.012 -0.003 -0.039 0.031 -0.059 -0.234 0.042 -0.005 -0.004 0.097 0.134 -0.042 0.037 0.002 -0.020 -0.014 0.003 0.008 -0.046 0.098 0.031 -0.004 0.051 -0.004 0.049 -0.139 -0.053 0.000 -0.478 0.035 -0.067 -0.382 0.022 -0.365 -0.053 0.088 -0.247 -0.215 0.046 0.133 0.023 -0.065 0.064 0.160 0.007 0.030 0.067 0.002 0.014 -0.000 -0.109 0.020 0.057 -0.050 0.021 0.024 0.254 0.009 0.076 0.383 -0.152 0.014 -0.071 -0.028 -0.036 -0.020 -0.018 -0.034 -0.010 -0.042 0.021 0.006 -0.046 0.110 0.049 0.019 0.014 0.017 0.375 -0.279 -0.018 -0.114 -0.038 -0.068 0.110 -0.168 -0.058 0.229 0.230 0.092 0.356 0.018 0.041 0.297 -0.191 -0.023 -0.234 0.108 -0.022 -0.102 0.066 -0.001 -0.007 0.008 -0.280 -0.043 0.030 0.296 -0.072 0.054 -0.061 -0.015 0.042 -0.187 -0.090 -0.002 0.100 -0.053 -0.029 -0.069 -0.046 -0.013 0.002 -0.035 0.023 0.002 -0.039 0.039 -0.043 -0.032 0.008 -0.012 -0.018 -0.014 -0.020 0.040 -0.032 0.025 -0.108 -0.034 0.053 0.445 0.154 -0.057 -0.042 0.002 -0.019 0.378 -0.257 -0.010 0.252 0.007 0.020 0.152 -0.011 0.002 0.067 0.031 0.230 0.068 -0.021 -0.396 0.107 -0.038 0.258 0.144 0.015 0.317 -0.020 0.026 0.012 0.024 0.060 0.132 -0.003 0.022 0.017 -0.006 0.031 -0.009 -0.018 0.069 -0.090 0.007 0.035 0.000 0.048 0.080 0.049 -0.055 -0.420 -0.011 0.019 0.041 -0.008 -0.108 -0.118 -0.030 0.052 0.136 -0.040 0.192 -0.196 0.020 -0.038 -0.235 -0.001 -0.020 -0.132 0.004 -0.043 -0.015 0.282 -0.017 -0.114 0.017 0.029 -0.071 -0.411 0.008 -0.144 -0.527 0.001 -0.064 -0.013 -0.056 0.038 -0.017 -0.086 -0.042 0.005 0.081 -0.059 -0.000 0.061 0.021 0.018 0.010 0.102 0.001 -0.299 0.197 0.009 -0.030 -0.408 0.009 -0.023 -0.366 0.003 0.390 0.169 -0.019 0.309 0.123 -0.012 -0.382 0.265 0.018 -0.008 0.018 -0.009 -0.004 0.003 -0.005 0.016 0.007 -0.032 -0.004 -0.028 -0.000 -0.026 0.009 0.001 0.032 -0.002 -0.115 0.209 -0.007 -0.747 -0.072 -0.069 -0.119 -0.028 -0.029 0.039 -0.029 0.043 0.033 -0.035 0.042 0.026 0.013 0.006 0.016 0.145 -0.200 -0.040 -0.044 0.030 -0.024 0.036 -0.043 0.002 -0.045 -0.214 -0.091 0.110 0.138 -0.018 -0.071 0.181 -0.023 -0.062 0.036 -0.010 0.065 -0.018 0.031 0.058 0.042 0.156 0.010 -0.064 -0.232 0.125 -0.063 0.049 0.217 -0.010 0.005 -0.032 -0.023 -0.091 0.146 0.170 0.660 -0.056 -0.016 -0.027 0.014 0.016 -0.001 -0.014 -0.023 -0.110 0.006 -0.054 -0.022 -0.002 0.017 -0.006 0.070 -0.137 0.027 -0.038 0.255 0.017 -0.162 0.056 0.066 0.304 0.063 -0.021 0.009 0.009 0.002 -0.038 -0.071 -0.001 0.035 0.058 -0.026 0.109 0.071 -0.114 0.014 0.095 -0.123 -0.022 0.019 0.293 0.049 0.083 0.314 -0.085 0.019 0.087 0.067 0.107 0.187 -0.005 -0.011 -0.023 -0.042 0.011 -0.038 0.102 -0.203 0.708 0.022 0.027 -0.040 0.223 -0.043 0.018 0.144 0.098 0.037 -0.113 -0.136 0.038 -0.041 0.063 0.041 0.044 -0.041 -0.002 -0.187 -0.033 0.048 -0.030 0.079 0.012 0.029 -0.040 -0.025 -0.025 0.028 0.218 0.007 -0.116 -0.086 0.105 -0.058 -0.077 0.225 -0.047 -0.235 -0.055 0.036 0.015 -0.005 -0.053 0.006 0.008 0.005 -0.001 0.042 0.049 0.000 0.049 0.022 -0.011 0.053 -0.001 -0.000 -0.236 -0.308 -0.374 -0.335 0.005 -0.297 -0.333 0.024 0.319 -0.024 -0.019 -0.008 -0.005 -0.017 0.011 -0.219 -0.321 0.348 -0.048 -0.011 0.001 0.011 0.019 0.001 -0.010 -0.004 -0.013 0.008 -0.011 -0.001 0.012 0.014 0.008 0.014 0.018 0.010 0.005 -0.043 -0.003 0.025 -0.044 -0.010 0.013 -0.028 -0.003 -0.024 -0.045 -0.001 -0.032 0.078 0.008 0.059 -0.009 -0.001 0.160 0.235 0.278 -0.332 0.043 -0.308 -0.343 0.030 0.333 -0.071 0.199 0.212 -0.118 0.240 -0.217 0.131 0.248 -0.255 -0.018 0.032 -0.008 0.020 -0.033 -0.018 0.010 -0.012 0.044 0.025 0.012 -0.003 -0.017 -0.008 0.014 -0.090 -0.005 0.143 -0.057 -0.021 -0.053 0.051 0.029 -0.056 0.029 -0.070 0.003 0.021 0.029 0.005 0.011 -0.030 -0.017 -0.037 0.002 0.005 -0.093 -0.138 -0.157 0.143 0.007 0.148 0.176 -0.017 -0.166 -0.111 0.331 0.391 -0.227 0.467 -0.417 -0.082 -0.101 0.139 0.012 0.011 0.027 0.015 -0.036 0.037 0.014 -0.050 -0.001 0.009 0.027 -0.031 -0.006 -0.005 -0.040 -0.144 0.004 0.198 -0.065 -0.015 0.061 0.040 0.007 0.005 0.006 0.003 -0.001 0.020 -0.014 0.002 -0.027 0.068 -0.099 -0.004 -0.017 0.003 -0.046 0.028 0.002 -0.013 0.001 0.005 0.028 0.033 -0.019 -0.013 0.037 0.018 -0.030 -0.004 -0.013 0.009 0.007 -0.003 -0.168 0.208 -0.026 -0.111 0.089 -0.014 -0.003 0.216 0.050 -0.135 -0.303 -0.027 0.337 -0.140 0.014 0.740 0.179 0.022 0.067 -0.031 -0.039 0.051 0.093 0.082 -0.023 -0.011 -0.001 0.001 0.001 0.002 -0.056 0.050 -0.052 -0.001 -0.027 -0.002 -0.020 -0.020 -0.023 0.012 -0.003 -0.001 -0.014 0.050 0.011 0.005 0.013 0.002 0.019 0.011 0.013 0.019 0.023 0.001 0.223 0.331 0.022 0.101 0.086 0.026 -0.308 -0.244 0.030 0.100 -0.224 0.073 -0.031 0.204 -0.109 0.101 0.011 -0.704 0.214 -0.002 -0.006 -0.096 -0.086 0.026 -0.003 -0.015 0.001 -0.023 0.024 0.000 0.039 -0.104 0.043 -0.003 0.024 -0.001 0.045 -0.007 0.004 0.002 -0.009 -0.004 -0.035 -0.025 0.018 0.006 -0.007 0.029 -0.002 0.054 -0.053 0.010 -0.005 0.001 0.322 -0.411 0.081 -0.072 0.157 -0.142 -0.173 0.089 -0.156 -0.031 -0.241 0.179 0.149 0.055 0.077 0.241 0.330 0.479 -0.301 0.101 -0.029 -0.069 -0.168 0.010 0.036 0.019 -0.001 0.008 -0.023 0.001 0.092 -0.061 -0.025 -0.001 0.025 0.000 0.023 0.068 0.045 -0.007 -0.012 0.015 0.054 -0.033 -0.032 -0.028 -0.016 0.000 -0.045 0.002 0.002 -0.012 -0.006 -0.026 -0.501 -0.305 -0.059 0.195 0.169 0.074 -0.252 -0.225 -0.004 0.143 -0.225 -0.198 0.041 0.299 0.147 -0.120 0.193 0.158 -0.045 -0.013 -0.020 0.022 -0.010 -0.008 0.004 -0.003 0.006 0.011 0.002 0.007 -0.018 0.044 -0.009 -0.010 -0.004 0.007 -0.020 -0.016 -0.015 -0.013 0.005 0.024 0.035 0.003 -0.022 0.001 -0.012 0.008 0.028 -0.012 -0.004 0.004 0.014 0.022 -0.079 0.077 -0.165 0.055 -0.037 -0.308 -0.139 0.090 0.242 0.178 0.006 0.184 -0.094 -0.065 0.087 -0.376 0.037 0.732 -0.315 0.041 -0.142 0.226 0.413 -0.206 -0.022 0.016 0.013 -0.028 -0.011 0.011 0.199 -0.449 -0.169 0.032 -0.003 0.012 0.011 -0.018 0.020 -0.016 -0.002 -0.027 -0.013 0.001 0.041 0.018 -0.013 -0.018 0.010 0.026 0.013 0.015 0.008 -0.014 0.177 -0.063 -0.369 -0.038 0.040 0.134 -0.027 0.034 0.032 -0.021 -0.034 0.127 0.012 -0.049 0.027 -0.068 0.055 0.334 0.013 -0.025 0.006 0.045 0.049 -0.027 -0.007 0.002 -0.000 0.004 0.001 -0.002 -0.029 0.067 0.033 -0.001 -0.009 -0.001 -0.001 0.002 0.000 0.004 0.007 -0.005 0.000 0.006 0.003 0.001 0.005 -0.011 0.036 -0.019 0.002 -0.008 -0.002 -0.004 -0.002 -0.002 0.037 -0.001 0.011 0.040 -0.007 -0.020 -0.009 -0.021 -0.031 -0.030 0.041 0.022 -0.087 -0.526 0.052 0.831 0.216 -0.082 0.102 0.140 0.372 -0.215 -0.028 -0.009 0.004 0.003 0.016 -0.003 -0.014 0.205 0.088 0.004 -0.042 0.003 0.009 0.003 -0.008 -0.014 0.020 0.006 0.009 0.025 -0.001 0.047 0.003 0.005 -0.016 0.024 0.001 -0.019 -0.013 0.002 -0.186 -0.204 -0.015 0.027 0.016 -0.035 -0.022 -0.009 -0.005 0.036 -0.003 -0.015 -0.026 0.028 0.107 0.427 0.002 -0.631 0.496 -0.159 0.222 -0.075 -0.027 0.035 -0.011 -0.022 -0.006 -0.052 0.039 0.001 0.262 -0.384 -0.220 0.015 0.025 0.003 0.032 -0.024 -0.002 -0.022 -0.034 -0.002 0.012 -0.014 0.007 0.015 0.043 -0.003 0.022 -0.014 -0.011 0.024 -0.024 -0.005 -0.279 0.182 -0.023 0.033 -0.008 0.023 -0.005 -0.029 0.049 0.017 -0.004 -0.059 0.007 0.017 -0.034 -0.330 -0.018 0.404 0.228 0.564 0.078 0.479 -0.189 -0.079 -0.056 -0.030 0.002 0.030 -0.016 -0.002 -0.500 -0.261 -0.003 0.011 0.036 0.001 -0.024 0.021 -0.003 -0.002 0.072 0.002 -0.002 -0.039 0.001 -0.044 -0.017 -0.001 0.040 0.025 0.000 0.063 -0.055 -0.002 -0.083 -0.010 -0.018 0.009 0.003 0.002 -0.004 -0.005 0.007 0.007 -0.000 -0.010 -0.002 0.004 0.011 0.008 -0.007 -0.029 0.230 -0.018 0.098 -0.157 -0.181 0.133 0.006 -0.010 -0.004 0.008 0.008 -0.000 -0.116 0.248 0.141 -0.011 -0.001 -0.001 -0.014 -0.020 0.004 0.078 -0.007 -0.053 0.021 -0.001 0.005 -0.029 0.062 -0.038 -0.022 0.044 0.015 -0.046 -0.059 -0.051 0.072 -0.057 -0.799 0.004 0.071 0.243 -0.009 -0.004 0.033 -0.009 -0.015 0.052 -0.027 -0.090 0.033 -0.052 -0.048 0.099 0.098 0.669 0.011 -0.039 0.046 0.011 -0.011 -0.040 -0.005 -0.031 -0.042 0.002 0.593 0.285 -0.014 -0.026 -0.026 -0.001 0.045 0.072 -0.074 0.020 -0.027 -0.040 0.038 0.013 0.033 -0.030 0.019 -0.041 -0.007 0.059 0.052 0.032 0.041 0.089 0.042 0.065 0.023 0.004 0.014 -0.002 0.002 0.016 -0.001 0.000 0.008 0.005 -0.001 -0.053 -0.018 -0.146 -0.056 0.168 0.023 0.294 0.013 -0.648 0.421 0.035 0.037 -0.035 -0.009 0.022 -0.011 -0.001 -0.351 -0.163 -0.004 0.044 -0.015 0.002 -0.011 0.003 0.005 -0.048 -0.009 0.080 -0.076 0.013 -0.069 -0.008 0.046 -0.063 -0.037 0.077 0.083 0.017 -0.015 -0.006 -0.057 0.038 0.036 0.005 0.011 -0.011 -0.007 0.006 0.007 0.006 -0.002 -0.009 0.015 -0.027 -0.006 -0.217 -0.055 0.248 -0.015 -0.049 -0.000 0.030 -0.014 -0.005 -0.000 0.004 -0.004 -0.000 0.001 0.000 -0.015 -0.019 -0.003 0.001 0.002 -0.001 0.010 0.013 -0.004 0.009 0.000 -0.012 -0.001 -0.003 0.004 0.002 -0.003 0.007 -0.019 0.021 0.021 -0.013 -0.016 -0.030 -0.022 -0.024 0.181 0.152 0.322 0.094 -0.135 0.126 -0.088 0.200 -0.036 -0.054 -0.327 -0.674 -0.140 -0.052 -0.388 -0.051 -0.006 -0.045 0.014 0.040 -0.025 0.012 -0.005 -0.002 -0.090 -0.001 0.002 0.008 0.001 -0.000 -0.001 -0.002 0.002 0.008 0.016 0.024 -0.037 0.045 -0.004 -0.061 -0.029 0.001 -0.037 0.170 -0.332 0.437 -0.124 0.368 0.580 -0.026 -0.033 -0.056 -0.006 0.021 -0.007 -0.006 -0.001 -0.010 0.011 -0.000 0.006 -0.032 0.003 0.006 0.055 0.014 0.019 -0.321 -0.199 0.080 -0.003 0.019 -0.012 0.009 -0.010 0.010 -0.001 -0.000 0.001 0.006 0.006 0.072 0.032 0.013 -0.002 0.007 -0.002 -0.063 0.125 0.198 -0.308 -0.332 0.033 0.451 0.205 -0.013 0.271 0.001 -0.001 0.001 0.002 -0.004 -0.007 -0.230 -0.300 -0.513 0.044 0.024 -0.001 -0.001 -0.008 -0.005 0.008 0.001 0.001 -0.011 0.006 0.006 0.005 0.009 0.002 0.014 0.012 -0.003 0.008 -0.032 0.017 0.020 -0.027 0.019 0.001 -0.004 -0.013 -0.006 -0.003 -0.064 -0.008 0.015 0.029 0.007 -0.001 -0.073 -0.117 -0.184 0.289 -0.353 0.035 0.483 0.251 -0.016 0.334 0.002 -0.003 0.010 -0.027 0.080 0.128 0.189 0.246 0.425 0.015 -0.027 -0.052 0.009 0.024 0.027 0.011 -0.010 -0.004 -0.024 -0.006 -0.004 0.003 -0.024 -0.005 -0.085 -0.077 0.004 -0.039 -0.160 -0.011 0.151 -0.077 -0.017 0.022 -0.053 0.007 -0.012 -0.008 0.010 -0.003 0.000 -0.004 0.012 0.005 0.009 0.080 0.124 -0.186 -0.055 0.006 0.065 -0.132 0.007 -0.168 -0.214 0.424 -0.526 -0.101 0.304 0.455 0.037 0.050 0.075 0.017 -0.043 0.033 -0.008 -0.015 -0.019 -0.005 0.010 0.003 0.010 0.003 0.002 0.016 0.017 0.010 -0.054 -0.032 -0.014 -0.003 0.089 0.000 0.075 -0.064 -0.001 -0.006 -0.004 0.000 0.021 0.038 -0.015 0.170 0.078 -0.003 0.041 -0.007 0.015 -0.199 -0.315 0.462 -0.222 0.021 0.279 -0.360 0.023 -0.448 -0.006 0.010 -0.012 -0.001 0.010 0.014 -0.136 -0.179 -0.282 0.034 0.015 0.002 -0.002 0.002 0.002 -0.006 0.001 -0.001 0.014 -0.004 -0.005 -0.002 -0.001 0.000 -0.004 0.001 0.005 0.031 -0.042 0.009 0.016 -0.052 0.011 -0.011 0.025 -0.001 -0.027 -0.037 0.009 -0.014 0.040 0.011 0.048 -0.002 0.009 0.175 0.274 -0.398 -0.241 0.023 0.309 -0.337 0.020 -0.416 0.079 -0.157 0.196 0.039 -0.119 -0.179 0.140 0.184 0.296 0.008 -0.011 -0.097 0.017 0.039 0.027 0.034 -0.045 0.014 -0.059 0.002 0.005 -0.008 -0.026 -0.009 -0.045 -0.045 0.010 0.008 -0.001 0.004 -0.002 -0.005 0.005 -0.002 0.004 -0.001 -0.003 -0.004 -0.001 -0.003 0.008 0.005 0.004 -0.000 -0.002 0.011 0.017 -0.025 -0.020 0.002 0.027 -0.014 0.002 -0.013 0.009 -0.018 0.023 0.007 -0.011 -0.017 0.011 0.015 0.027 0.006 0.004 0.015 -0.126 -0.203 0.137 -0.280 0.372 -0.180 0.463 -0.022 -0.102 0.080 0.065 0.035 -0.412 -0.464 -0.217 -0.003 -0.003 -0.001 0.004 -0.000 -0.002 0.000 0.000 0.003 0.000 0.001 0.000 0.001 -0.002 -0.001 -0.001 0.000 0.000 -0.002 -0.003 0.004 0.003 -0.000 -0.005 0.002 -0.000 0.002 -0.004 0.007 -0.011 0.001 -0.007 -0.023 -0.002 -0.003 -0.005 0.001 -0.007 -0.003 0.038 0.015 -0.018 -0.013 0.028 -0.008 -0.087 -0.006 0.023 0.068 -0.005 0.041 -0.614 -0.704 -0.331 0.000 0.002 0.001 -0.003 0.001 0.001 0.000 -0.000 -0.002 0.000 -0.000 -0.001 -0.002 0.001 0.001 0.001 -0.000 0.000 -0.001 0.001 0.001 -0.002 0.000 0.003 -0.004 0.001 -0.007 0.002 -0.004 0.005 -0.002 0.003 0.016 0.001 0.002 0.003 -0.010 0.008 -0.000 0.299 -0.173 0.046 -0.226 0.262 -0.133 -0.317 0.027 0.063 -0.060 0.006 -0.032 0.501 0.559 0.259 0.000 0.001 -0.000 -0.001 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 0.002 0.000 0.000 -0.001 0.000 -0.001 -0.001 -0.000 -0.035 0.045 -0.024 0.558 -0.741 0.369 43.638811 49.442573 68.403750 74.644384 84.597412 105.972454 107.284617 113.264507 144.563030 152.945723 156.240630 161.988626 171.240619 190.648464 194.165170 203.096508 207.256641 230.201189 272.121650 273.147854 275.141876 339.256337 340.228919 344.711219 371.902085 386.958308 464.277560 482.033607 488.722774 493.235570 544.040474 558.122877 560.428982 585.579105 658.995619 695.531594 704.042701 770.851348 882.740677 894.010898 899.467160 937.864499 947.808374 959.611185 1050.144197 1103.713698 1237.341296 3458.941771 449.878249 230.144658 156.711537 224.370981 223.907177 582.141579 57.747325 657.558833 140.708872 761.931061 857.860920 187.689256 142.602922 571.324545 195.922648 1089.461765 794.883083 4.864403 424.997522 65.316221 722.720971 421.590853 308.088069 176.198875 134.549004 395.301014 1514.451127 1059.039316 672.473114 3253.824791 2133.776749 441.098851 508.693683 35.473604 3810.565930 7633.498178 7275.405290 1375.048954 1516.252383 134.024524 3724.380877 1128.612304 1003.142982 79.751346 1225.555467 511.266974 1601.226378 385.531548 4.920916 2.852200 2.686946 4.197995 4.747917 15.463211 1.552914 18.668375 5.098669 29.209968 33.596106 7.620825 6.120872 27.301987 9.535293 55.461616 41.294269 0.280682 28.988621 4.471950 49.843143 35.850665 26.273878 15.224275 12.542588 38.341595 176.242655 127.958008 82.378821 402.278315 290.976730 61.708334 71.458682 5.206777 629.433825 1330.817608 1283.909056 265.684897 335.492415 30.033445 839.687078 265.315699 238.320527 19.182773 322.596743 141.443255 496.615550 334.257564 1.000000 298.150000 9011.6994 9098.8445 11124.8075 1 NOSYM 298.15 45.886 35.166 72.666 153.717 0.889 0.889 46.067 47.845 2.981 2.981 63.795 69.756 790.4859610000003 AuxInfo=1/0/N:17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(2,3,4);;;;;;;;;;;;/CRV:2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:18nOOWWOWO1O1O1O1O1O1O3P4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9094,.1814,-1.3793;1.0981,1.5366,-1.4946;-.7733,1.7156,-1.0831;-1.0684,-1.5543,-1.1018;.8266,-1.7765,-1.4476;1.9075,-.1969,-1.1463;-1.6462,-2.4714,.2502;2.9467,-.2988,-2.5419;2.9891,-.2613,.2061;-1.2927,2.7383,-2.3924;-1.0756,2.6538,.3581;-1.702,-2.3823,-2.4995;.0504,-.0354,.2121;-.0772,-.0332,1.9172;.8048,-1.1218,2.4638;-1.5487,.0441,2.2389;.6562,1.4044,2.243;.0807,2.1058,1.8515;/R:/0/N:17,15,16,10,11,7,12,8,9,1,2,5,13,14,3,4,6/E:(2,3)(4,5)(6,7,8,9)(10,11)(16,17)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.3,14.4 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 -7.655 -7.387 -7.346 -7.218 -7.114 -7.028 -6.921 -6.587 -6.096 -5.771 -3.406 -2.944 -2.534 -2.467 -2.205 -2.132 -1.710 -1.362 -0.964 -0.950 A A A A A A A A A A A A A A A A A A A A 0.00000000020082 0.00018548794453 0.00014934954359 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 74 15 1 -1.909351 0.181376 -1.379281 1.098110 1.536647 -1.494608 0.826551 -1.776460 -1.447560 -1.646232 -2.471385 0.250203 2.946698 -0.298821 -2.541915 2.989052 -0.261309 0.206078 -1.292708 2.738307 -2.392383 -1.075603 2.653757 0.358100 -1.701968 -2.382284 -2.499474 0.050370 -0.035423 0.212077 0.804787 -1.121816 2.463825 -1.548664 0.044074 2.238897 0.656195 1.404423 2.243011 -0.773296 1.715590 -1.083061 -1.068398 -1.554339 -1.101769 1.907490 -0.196912 -1.146298 -0.077237 -0.033153 1.917164 0.080738 2.105795 1.851528 1 3 -3 -1.909351 0.181376 -1.379281 Rho 0.3189559E+03 3,-3 2 3 -3 1.098110 1.536647 -1.494608 Rho 0.3189505E+03 3,-3 3 3 -3 0.826551 -1.776460 -1.447560 Rho 0.3189531E+03 3,-3 4 3 -3 -1.646232 -2.471385 0.250203 Rho 0.3193702E+03 3,-3 5 3 -3 2.946698 -0.298821 -2.541915 Rho 0.3193287E+03 3,-3 6 3 -3 2.989052 -0.261309 0.206078 Rho 0.3193661E+03 3,-3 7 3 -3 -1.292708 2.738307 -2.392383 Rho 0.3193372E+03 3,-3 8 3 -3 -1.075603 2.653757 0.358100 Rho 0.3193121E+03 3,-3 9 3 -3 -1.701968 -2.382284 -2.499474 Rho 0.3193262E+03 3,-3 10 3 -3 0.050370 -0.035423 0.212077 Rho 0.3187645E+03 3,-3 11 3 -3 0.804787 -1.121816 2.463825 Rho 0.3189437E+03 3,-3 12 3 -3 -1.548664 0.044074 2.238897 Rho 0.3189527E+03 3,-3 13 3 -3 0.656195 1.404423 2.243011 Rho 0.3187210E+03 3,-3 14 3 -3 -0.773296 1.715590 -1.083061 Rho 0.4361415E+07 3,-3 15 3 -3 -1.068398 -1.554339 -1.101769 Rho 0.4361415E+07 3,-3 16 3 -3 1.907490 -0.196912 -1.146298 Rho 0.4361415E+07 3,-3 17 3 -3 -0.077237 -0.033153 1.917164 Rho 0.2439757E+04 3,-3 18 3 -3 0.080738 2.105795 1.851528 Rho 0.4556562E+00 3,-3 19 3 -1 -0.058614 -1.657226 -1.274397 Rho 0.1440199E+00 |GRAD(Rho)| 0.1145047E-11 GRAD(Rho)x 0.1108703E-11 GRAD(Rho)y -0.1396844E-12 GRAD(Rho)z -0.2497960E-12 Laplacian 0.5501536E+00 (-1/4)Del**2(Rho)) -0.1375384E+00 Diamond 0.1065172E+01 Metallicity 0.4956403E+01 Ellipticity 0.5435367E-01 Gb(Abramov) 0.2053082E+00 Vb(Abramov) -0.2730780E+00 Hb(Abramov) -0.6776982E-01 Ex_ueg -0.5575472E-01 Ec_ueg -0.8061806E-02 Delta_ex -0.5853134E-01 Delta_ec 0.1416452E-01 Delta_et -0.1876083E+00 Pxc 0.6915910E+01 Qxc -0.4132249E+01 3,-1 20 3 -1 -0.492510 -0.768777 -0.412055 Rho 0.6212087E-01 |GRAD(Rho)| 0.1816912E-12 GRAD(Rho)x 0.1303503E-12 GRAD(Rho)y 0.3824908E-13 GRAD(Rho)z 0.1206546E-12 Laplacian 0.2377151E+00 (-1/4)Del**2(Rho)) -0.5942876E-01 Diamond 0.1556884E+00 Metallicity 0.2824570E+01 Ellipticity 0.1037661E-01 Gb(Abramov) 0.6759596E-01 Vb(Abramov) -0.7576316E-01 Hb(Abramov) -0.8167196E-02 Ex_ueg -0.1817056E-01 Ec_ueg -0.3095081E-02 Delta_ex -0.2047560E-01 Delta_ec 0.6715242E-02 Delta_et -0.7468754E-01 Pxc 0.5870789E+01 Qxc -0.3049122E+01 3,-1 21 3 +1 0.425940 -0.828566 -0.675288 Rho 0.3396788E-01 |GRAD(Rho)| 0.1896512E-16 GRAD(Rho)x 0.1336369E-16 GRAD(Rho)y -0.3146622E-17 GRAD(Rho)z -0.1308382E-16 Laplacian 0.1328158E+00 (-1/4)Del**2(Rho)) -0.3320394E-01 Diamond 0.2405020E-01 Metallicity 0.1848464E+01 Ellipticity -0.4610694E+01 Gb(Abramov) 0.3236534E-01 Vb(Abramov) -0.3152674E-01 Hb(Abramov) 0.8385990E-03 Ex_ueg -0.8124744E-02 Ec_ueg -0.1550033E-02 Delta_ex -0.8795235E-02 Delta_ec 0.1937779E-02 Delta_et -0.1839079E-01 Pxc 0.5241658E+01 Qxc -0.4538822E+01 3,+1 22 3 -1 -0.319373 2.231859 1.274327 Rho 0.2419003E-01 |GRAD(Rho)| 0.2012099E-16 GRAD(Rho)x -0.1766934E-16 GRAD(Rho)y -0.6611679E-17 GRAD(Rho)z 0.6995310E-17 Laplacian 0.8454615E-01 (-1/4)Del**2(Rho)) -0.2113654E-01 Diamond 0.2285354E-01 Metallicity 0.1649099E+01 Ellipticity 0.8166712E-01 Gb(Abramov) 0.1990040E-01 Vb(Abramov) -0.1866426E-01 Hb(Abramov) 0.1236137E-02 Ex_ueg -0.5166943E-02 Ec_ueg -0.1048021E-02 Delta_ex -0.6606527E-02 Delta_ec 0.3923937E-02 Delta_et -0.3372452E-01 Pxc 0.4930192E+01 Qxc -0.1683647E+01 3,-1 23 3 +1 -0.262200 1.412167 0.880821 Rho 0.1092787E-01 |GRAD(Rho)| 0.4552876E-16 GRAD(Rho)x 0.2382534E-16 GRAD(Rho)y -0.3523657E-16 GRAD(Rho)z 0.1623593E-16 Laplacian 0.4708282E-01 (-1/4)Del**2(Rho)) -0.1177071E-01 Diamond 0.1500410E-02 Metallicity 0.7876077E+00 Ellipticity -0.1281610E+01 Gb(Abramov) 0.9392253E-02 Vb(Abramov) -0.7013801E-02 Hb(Abramov) 0.2378452E-02 Ex_ueg -0.1791015E-02 Ec_ueg -0.4103047E-03 Delta_ex -0.2206010E-02 Delta_ec 0.5181337E-03 Delta_et -0.3871676E-02 Pxc 0.4365084E+01 Qxc -0.4257609E+01 3,+1 24 3 -1 0.287283 -0.476511 2.137055 Rho 0.2263585E+00 |GRAD(Rho)| 0.3143717E-15 GRAD(Rho)x -0.9443623E-18 GRAD(Rho)y -0.3143240E-15 GRAD(Rho)z 0.5396950E-17 Laplacian 0.1003556E+01 (-1/4)Del**2(Rho)) -0.2508890E+00 Diamond 0.3447821E+01 Metallicity 0.5772973E+01 Ellipticity 0.2794989E-01 Gb(Abramov) 0.4086553E+00 Vb(Abramov) -0.5664215E+00 Hb(Abramov) -0.1577663E+00 Ex_ueg -0.1018859E+00 Ec_ueg -0.1350122E-01 Delta_ex -0.1202219E+00 Delta_ec 0.2398922E-01 Delta_et -0.3373689E+00 Pxc 0.7546425E+01 Qxc -0.5011497E+01 3,-1 25 3 -1 -0.025862 -0.032974 1.232437 Rho 0.1433866E+00 |GRAD(Rho)| 0.1643799E-15 GRAD(Rho)x -0.1550381E-16 GRAD(Rho)y -0.2404085E-18 GRAD(Rho)z 0.1636470E-15 Laplacian 0.2538661E+00 (-1/4)Del**2(Rho)) -0.6346652E-01 Diamond 0.5403855E+00 Metallicity 0.1066242E+02 Ellipticity 0.2159239E-01 Gb(Abramov) 0.1550955E+00 Vb(Abramov) -0.2467245E+00 Hb(Abramov) -0.9162897E-01 Ex_ueg -0.5542806E-01 Ec_ueg -0.8021512E-02 Delta_ex -0.2752438E-01 Delta_ec 0.7515176E-02 Delta_et -0.1015624E+00 Pxc 0.6909926E+01 Qxc -0.3662506E+01 3,-1 26 3 -1 2.468970 -0.251983 -1.900920 Rho 0.2398780E+00 |GRAD(Rho)| 0.6325859E-14 GRAD(Rho)x 0.4512992E-14 GRAD(Rho)y 0.3597288E-14 GRAD(Rho)z -0.2590159E-14 Laplacian 0.9099111E+00 (-1/4)Del**2(Rho)) -0.2274778E+00 Diamond 0.3170592E+01 Metallicity 0.7013447E+01 Ellipticity 0.2911005E-01 Gb(Abramov) 0.4175524E+00 Vb(Abramov) -0.6076270E+00 Hb(Abramov) -0.1900746E+00 Ex_ueg -0.1100793E+00 Ec_ueg -0.1443068E-01 Delta_ex -0.1096786E+00 Delta_ec 0.1967070E-01 Delta_et -0.2705577E+00 Pxc 0.7628143E+01 Qxc -0.5575736E+01 3,-1 27 3 -1 0.949256 -0.112367 -0.431128 Rho 0.6037780E-01 |GRAD(Rho)| 0.1332199E-14 GRAD(Rho)x 0.1086623E-14 GRAD(Rho)y -0.9540100E-16 GRAD(Rho)z -0.7647894E-15 Laplacian 0.2334960E+00 (-1/4)Del**2(Rho)) -0.5837401E-01 Diamond 0.1477080E+00 Metallicity 0.2742390E+01 Ellipticity 0.8010489E-02 Gb(Abramov) 0.6559672E-01 Vb(Abramov) -0.7281943E-01 Hb(Abramov) -0.7222711E-02 Ex_ueg -0.1749396E-01 Ec_ueg -0.2996077E-02 Delta_ex -0.1998488E-01 Delta_ec 0.6632973E-02 Delta_et -0.7327177E-01 Pxc 0.5838956E+01 Qxc -0.3012960E+01 3,-1 28 3 -1 2.495589 -0.232098 -0.413159 Rho 0.2476323E+00 |GRAD(Rho)| 0.2513869E-15 GRAD(Rho)x 0.2222072E-15 GRAD(Rho)y 0.1040834E-16 GRAD(Rho)z 0.1170938E-15 Laplacian 0.8761320E+00 (-1/4)Del**2(Rho)) -0.2190330E+00 Diamond 0.3241741E+01 Metallicity 0.7680491E+01 Ellipticity 0.2357077E-02 Gb(Abramov) 0.4264022E+00 Vb(Abramov) -0.6337713E+00 Hb(Abramov) -0.2073692E+00 Ex_ueg -0.1148492E+00 Ec_ueg -0.1496830E-01 Delta_ex -0.1068483E+00 Delta_ec 0.1939408E-01 Delta_et -0.2699019E+00 Pxc 0.7672827E+01 Qxc -0.5509325E+01 3,-1 29 3 +1 0.533500 0.695483 -0.687539 Rho 0.3301378E-01 |GRAD(Rho)| 0.4165924E-16 GRAD(Rho)x 0.3717087E-16 GRAD(Rho)y -0.1559947E-16 GRAD(Rho)z 0.1051073E-16 Laplacian 0.1279816E+00 (-1/4)Del**2(Rho)) -0.3199539E-01 Diamond 0.2233900E-01 Metallicity 0.1829326E+01 Ellipticity -0.4437533E+01 Gb(Abramov) 0.3108526E-01 Vb(Abramov) -0.3017514E-01 Hb(Abramov) 0.9101282E-03 Ex_ueg -0.7821897E-02 Ec_ueg -0.1500084E-02 Delta_ex -0.8412910E-02 Delta_ec 0.1875303E-02 Delta_et -0.1768949E-01 Pxc 0.5214307E+01 Qxc -0.4486160E+01 3,+1 30 3 -1 -1.054236 2.268408 -1.791036 Rho 0.2413570E+00 |GRAD(Rho)| 0.8000496E-15 GRAD(Rho)x 0.2603712E-15 GRAD(Rho)y -0.4879452E-15 GRAD(Rho)z 0.5780966E-15 Laplacian 0.9131386E+00 (-1/4)Del**2(Rho)) -0.2282846E+00 Diamond 0.3205087E+01 Metallicity 0.7060623E+01 Ellipticity 0.2430505E-01 Gb(Abramov) 0.4208284E+00 Vb(Abramov) -0.6133722E+00 Hb(Abramov) -0.1925438E+00 Ex_ueg -0.1109852E+00 Ec_ueg -0.1453297E-01 Delta_ex -0.1102431E+00 Delta_ec 0.1970045E-01 Delta_et -0.2709895E+00 Pxc 0.7636785E+01 Qxc -0.5595971E+01 3,-1 31 3 -1 -0.936363 2.223386 -0.301730 Rho 0.2391959E+00 |GRAD(Rho)| 0.3006993E-10 GRAD(Rho)x -0.5166952E-11 GRAD(Rho)y 0.1609477E-10 GRAD(Rho)z 0.2486889E-10 Laplacian 0.8533587E+00 (-1/4)Del**2(Rho)) -0.2133397E+00 Diamond 0.3024805E+01 Metallicity 0.7442826E+01 Ellipticity 0.9091297E-02 Gb(Abramov) 0.4068681E+00 Vb(Abramov) -0.6003966E+00 Hb(Abramov) -0.1935285E+00 Ex_ueg -0.1096622E+00 Ec_ueg -0.1438355E-01 Delta_ex -0.1031137E+00 Delta_ec 0.1905045E-01 Delta_et -0.2646442E+00 Pxc 0.7624138E+01 Qxc -0.5412666E+01 3,-1 32 3 +1 -0.856940 0.091599 -0.645353 Rho 0.3387760E-01 |GRAD(Rho)| 0.4959950E-16 GRAD(Rho)x -0.4198781E-16 GRAD(Rho)y -0.1138511E-16 GRAD(Rho)z -0.2382255E-16 Laplacian 0.1311302E+00 (-1/4)Del**2(Rho)) -0.3278256E-01 Diamond 0.2371368E-01 Metallicity 0.1863937E+01 Ellipticity -0.4835972E+01 Gb(Abramov) 0.3203915E-01 Vb(Abramov) -0.3129573E-01 Hb(Abramov) 0.7434150E-03 Ex_ueg -0.8095963E-02 Ec_ueg -0.1545298E-02 Delta_ex -0.8681261E-02 Delta_ec 0.1920429E-02 Delta_et -0.1821596E-01 Pxc 0.5239094E+01 Qxc -0.4520480E+01 3,+1 33 3 -1 0.222365 1.605667 -1.290799 Rho 0.1491528E+00 |GRAD(Rho)| 0.6318420E-13 GRAD(Rho)x 0.3952673E-13 GRAD(Rho)y -0.3327681E-13 GRAD(Rho)z 0.3636666E-13 Laplacian 0.5717599E+00 (-1/4)Del**2(Rho)) -0.1429400E+00 Diamond 0.1157241E+01 Metallicity 0.5055745E+01 Ellipticity 0.5112971E-01 Gb(Abramov) 0.2157380E+00 Vb(Abramov) -0.2885360E+00 Hb(Abramov) -0.7279801E-01 Ex_ueg -0.5841983E-01 Ec_ueg -0.8389303E-02 Delta_ex -0.6138071E-01 Delta_ec 0.1464241E-01 Delta_et -0.1950287E+00 Pxc 0.6963609E+01 Qxc -0.4191981E+01 3,-1 34 3 -1 0.207719 1.946056 1.939103 Rho 0.3289748E+00 |GRAD(Rho)| 0.1998370E-12 GRAD(Rho)x 0.3308388E-14 GRAD(Rho)y -0.1693260E-12 GRAD(Rho)z 0.1060782E-12 Laplacian -0.1698946E+01 (-1/4)Del**2(Rho)) 0.4247365E+00 Diamond 0.6099279E+01 Metallicity -0.6358743E+01 Ellipticity 0.1309239E-01 Gb(Abramov) 0.1669741E+00 Vb(Abramov) -0.7586847E+00 Hb(Abramov) -0.5917106E+00 Ex_ueg -0.1677266E+00 Ec_ueg -0.2080725E-01 Delta_ex 0.1711669E+00 Delta_ec 0.5903473E-01 Delta_et -0.1418246E+01 Pxc 0.8060969E+01 Qxc 0.2899428E+01 3,-1 35 3 -1 1.320575 -1.028924 -1.294991 Rho 0.1445637E+00 |GRAD(Rho)| 0.1200859E-11 GRAD(Rho)x -0.6896114E-12 GRAD(Rho)y -0.9673664E-12 GRAD(Rho)z -0.1752180E-12 Laplacian 0.5534908E+00 (-1/4)Del**2(Rho)) -0.1383727E+00 Diamond 0.1075494E+01 Metallicity 0.4957564E+01 Ellipticity 0.5512857E-01 Gb(Abramov) 0.2065804E+00 Vb(Abramov) -0.2747880E+00 Hb(Abramov) -0.6820767E-01 Ex_ueg -0.5603561E-01 Ec_ueg -0.8096427E-02 Delta_ex -0.5893015E-01 Delta_ec 0.1421857E-01 Delta_et -0.1883876E+00 Pxc 0.6921030E+01 Qxc -0.4144590E+01 3,-1 36 3 -1 -1.501533 -0.625574 -1.237799 Rho 0.1405594E+00 |GRAD(Rho)| 0.9967214E-12 GRAD(Rho)x 0.4133398E-12 GRAD(Rho)y -0.8972191E-12 GRAD(Rho)z 0.1326712E-12 Laplacian 0.5389949E+00 (-1/4)Del**2(Rho)) -0.1347487E+00 Diamond 0.1012387E+01 Metallicity 0.4858044E+01 Ellipticity 0.5402137E-01 Gb(Abramov) 0.1989350E+00 Vb(Abramov) -0.2631213E+00 Hb(Abramov) -0.6418630E-01 Ex_ueg -0.5397567E-01 Ec_ueg -0.7841943E-02 Delta_ex -0.5699276E-01 Delta_ec 0.1393791E-01 Delta_et -0.1838929E+00 Pxc 0.6882946E+01 Qxc -0.4089045E+01 3,-1 37 3 -1 -1.365949 0.890360 -1.229656 Rho 0.1467913E+00 |GRAD(Rho)| 0.1687825E-15 GRAD(Rho)x -0.1596623E-15 GRAD(Rho)y -0.3027635E-16 GRAD(Rho)z -0.4559409E-16 Laplacian 0.5609872E+00 (-1/4)Del**2(Rho)) -0.1402468E+00 Diamond 0.1109870E+01 Metallicity 0.5017575E+01 Ellipticity 0.5603350E-01 Gb(Abramov) 0.2107810E+00 Vb(Abramov) -0.2813152E+00 Hb(Abramov) -0.7053422E-01 Ex_ueg -0.5718981E-01 Ec_ueg -0.8238426E-02 Delta_ex -0.5994813E-01 Delta_ec 0.1434979E-01 Delta_et -0.1905317E+00 Pxc 0.6941837E+01 Qxc -0.4177631E+01 3,-1 38 3 -1 -1.410559 -2.001363 -1.857778 Rho 0.2394472E+00 |GRAD(Rho)| 0.6437559E-08 GRAD(Rho)x -0.2339272E-08 GRAD(Rho)y -0.3056688E-08 GRAD(Rho)z -0.5160100E-08 Laplacian 0.9095210E+00 (-1/4)Del**2(Rho)) -0.2273802E+00 Diamond 0.3162095E+01 Metallicity 0.6995470E+01 Ellipticity 0.2925049E-01 Gb(Abramov) 0.4166921E+00 Vb(Abramov) -0.6060039E+00 Hb(Abramov) -0.1893118E+00 Ex_ueg -0.1098158E+00 Ec_ueg -0.1440091E-01 Delta_ex -0.1095784E+00 Delta_ec 0.1967010E-01 Delta_et -0.2705251E+00 Pxc 0.7625615E+01 Qxc -0.5570812E+01 3,-1 39 3 -1 -1.382937 -2.052897 -0.368913 Rho 0.2475382E+00 |GRAD(Rho)| 0.2430228E-10 GRAD(Rho)x -0.8101310E-11 GRAD(Rho)y -0.1283634E-10 GRAD(Rho)z 0.1897888E-10 Laplacian 0.8766780E+00 (-1/4)Del**2(Rho)) -0.2191695E+00 Diamond 0.3240371E+01 Metallicity 0.7670848E+01 Ellipticity 0.1765086E-02 Gb(Abramov) 0.4263156E+00 Vb(Abramov) -0.6334618E+00 Hb(Abramov) -0.2071461E+00 Ex_ueg -0.1147910E+00 Ec_ueg -0.1496176E-01 Delta_ex -0.1068945E+00 Delta_ec 0.1939098E-01 Delta_et -0.2697768E+00 Pxc 0.7672294E+01 Qxc -0.5512587E+01 3,-1 40 3 -1 -0.678819 0.001910 2.044335 Rho 0.2244073E+00 |GRAD(Rho)| 0.2200087E-12 GRAD(Rho)x 0.2155518E-12 GRAD(Rho)y -0.1237867E-13 GRAD(Rho)z -0.4228518E-13 Laplacian 0.9842947E+00 (-1/4)Del**2(Rho)) -0.2460737E+00 Diamond 0.3327725E+01 Metallicity 0.5801623E+01 Ellipticity 0.1522763E-01 Gb(Abramov) 0.4019869E+00 Vb(Abramov) -0.5579001E+00 Hb(Abramov) -0.1559132E+00 Ex_ueg -0.1007166E+00 Ec_ueg -0.1336790E-01 Delta_ex -0.1175428E+00 Delta_ec 0.2338932E-01 Delta_et -0.3279724E+00 Pxc 0.7534213E+01 Qxc -0.5025489E+01 3,-1 41 3 -1 0.204381 0.552133 2.034261 Rho 0.1695100E+00 |GRAD(Rho)| 0.1695477E-15 GRAD(Rho)x -0.4233769E-16 GRAD(Rho)y -0.1638887E-15 GRAD(Rho)z -0.9717790E-17 Laplacian 0.3884688E+00 (-1/4)Del**2(Rho)) -0.9711720E-01 Diamond 0.1058955E+01 Metallicity 0.9209778E+01 Ellipticity 0.6865900E-01 Gb(Abramov) 0.2138161E+00 Vb(Abramov) -0.3305150E+00 Hb(Abramov) -0.1166989E+00 Ex_ueg -0.6928599E-01 Ec_ueg -0.9703918E-02 Delta_ex -0.4424696E-01 Delta_ec 0.1178007E-01 Delta_et -0.1654012E+00 Pxc 0.7140002E+01 Qxc -0.3756087E+01 3,-1 42 3 -1 1.464077 0.718741 -1.319114 Rho 0.1415197E+00 |GRAD(Rho)| 0.1704547E-15 GRAD(Rho)x 0.1035278E-15 GRAD(Rho)y -0.1322727E-15 GRAD(Rho)z -0.2899563E-16 Laplacian 0.5463899E+00 (-1/4)Del**2(Rho)) -0.1365975E+00 Diamond 0.1036267E+01 Metallicity 0.4846989E+01 Ellipticity 0.5037390E-01 Gb(Abramov) 0.2014127E+00 Vb(Abramov) -0.2662280E+00 Hb(Abramov) -0.6481525E-01 Ex_ueg -0.5446794E-01 Ec_ueg -0.7902883E-02 Delta_ex -0.5788744E-01 Delta_ec 0.1413572E-01 Delta_et -0.1867568E+00 Pxc 0.6892161E+01 Qxc -0.4095117E+01 3,-1 43 3 -1 -0.350588 0.811230 -0.403741 Rho 0.5831986E-01 |GRAD(Rho)| 0.5454720E-15 GRAD(Rho)x -0.2188043E-15 GRAD(Rho)y 0.3993820E-15 GRAD(Rho)z -0.3002639E-15 Laplacian 0.2209316E+00 (-1/4)Del**2(Rho)) -0.5523290E-01 Diamond 0.1321093E+00 Metallicity 0.2735580E+01 Ellipticity 0.1583345E-01 Gb(Abramov) 0.6200427E-01 Vb(Abramov) -0.6877564E-01 Hb(Abramov) -0.6771371E-02 Ex_ueg -0.1670348E-01 Ec_ueg -0.2879678E-02 Delta_ex -0.1869913E-01 Delta_ec 0.6201983E-02 Delta_et -0.6788626E-01 Pxc 0.5800469E+01 Qxc -0.3015024E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 36 33 42 30 31 43 19 39 38 20 35 26 28 27 22 25 24 40 41 34 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 1.931885 1.948569 1.924462 1.944644 1.740708 1.745993 2.328487 1.939005 1.732828 1.743699 2.298899 1.937566 1.743010 1.732872 2.306547 1.966651 1.709856 1.503992 1.508168 1.646428 0.988094 1.932431 1.949156 1.925002 1.945207 1.740714 1.746049 2.329183 1.939582 1.732894 1.743706 2.299575 1.938106 1.743017 1.732930 2.307520 1.994340 1.709866 1.504107 1.508290 1.647086 0.988264 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 26 22 19 19 20 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W W O W O O O O O O O P O O O H -0.9663 -0.9667 2.3895 2.3561 -0.9658 2.3704 -0.7601 -0.7693 -0.7594 -0.7675 -0.8086 -0.7709 -1.1328 1.7980 -0.9103 -0.8980 -0.7564 0.3180 1.9468 1.9475 2.1074 2.1129 1.9468 2.1073 1.9694 1.9646 1.9686 1.9659 1.9688 1.9644 1.8910 2.6779 1.9057 1.9016 1.8651 0.5583 4.9836 4.9826 6.1153 6.1200 4.9826 6.1150 4.7532 4.7695 4.7535 4.7659 4.8028 4.7714 5.2040 7.7138 4.9669 4.9586 4.8488 0.1236 0.0360 0.0366 3.3610 3.3844 0.0364 3.3807 0.0375 0.0352 0.0372 0.0357 0.0370 0.0351 0.0379 0.8102 0.0378 0.0377 0.0425 0.0000 0.0000 0.0000 14.0267 14.0265 0.0000 14.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W W O W O O O O O O O P O O O H -0.933886 -0.929419 2.416433 2.409051 -0.932757 2.414467 -0.809438 -0.817339 -0.805247 -0.811505 -0.787934 -0.819960 -1.070192 1.968640 -0.982130 -0.989549 -0.587858 0.068624 -0.758730 -0.748963 1.913292 1.922090 -0.762399 1.925765 -0.674416 -0.701513 -0.665780 -0.688338 -0.663802 -0.702949 -0.751268 1.599238 -0.911831 -0.939142 -0.734848 0.343592 -0.775680 -0.783660 1.940165 1.959885 -0.800053 1.936219 -0.655280 -0.699565 -0.627848 -0.689844 -0.694059 -0.706066 -0.728899 1.435336 -0.878144 -0.901190 -0.797926 0.466608 0.45386218 3.39399377 -4.51223532 5.66440219 2.89811842 0.89223851 1.57932769 12.19399904 6.34824290 -15.09211746 -126.3322 128.7449 -10.7069 -134.0981 -7.2660 -149.6582 Oct30-2023 19:15:35 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 0 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Oct30-2023 19:15:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 19:15:37 Nodes: 1 Procs: 1 Oct30-2023 19:15:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 19:15:39 Nodes: 1 Procs: 1 Oct30-2023 19:15:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 19:15:40 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -5.49935389 -5.49975266 -5.49987421 -5.49989226 -5.49988735 -5.49987160 -5.49985151 -5.49983864 GEOMETRY CONVERGED