Gaussian 09 GINC-KIMIK2063 CBGUSER 000193596 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,12,23,19,16,21,11,18,14,7,13,9,8,20,17,22,15,10,6,4,3,5,2,1/CRV:3.2,4.2,9.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:50OO1CCCCCCC3C3CCCC3C3CC3CC2C3CC3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s3;s6;s6;s3;s5;s9s10;s10;s11;s15s16;s15;s13;s17;s18;s2s20s21;s19;s23;s4;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s1;s18;s18;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5048.inp" -scrdir="/scratch/" chk=000193596.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 20 20 21 21 21 23 24 24 24 5 42 22 4 5 9 12 6 7 25 8 13 10 11 26 8 27 28 29 30 14 31 14 15 16 32 33 34 35 36 19 37 38 39 17 18 17 40 41 20 21 43 44 23 22 45 22 46 47 24 48 49 50 1.4391 0.9733 1.2135 1.5646 1.5709 1.5044 1.5373 1.5324 1.5363 1.1257 1.5534 1.5427 1.526 1.5355 1.1233 1.546 1.1014 1.1017 1.0994 1.1079 1.3428 1.0854 1.475 1.3559 1.532 1.1056 1.1082 1.0952 1.0946 1.0986 1.4384 1.116 1.1144 1.0957 1.4783 1.5091 1.5054 1.1113 1.1091 1.3475 1.5284 1.1129 1.112 1.2073 1.4742 1.0898 1.5178 1.1103 1.1081 1.4327 1.104 1.1048 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 4 4 4 5 5 9 3 3 3 6 6 7 1 1 1 3 3 8 4 4 4 10 10 11 4 4 4 8 8 27 5 5 5 7 7 29 3 3 14 6 6 14 6 6 6 16 16 32 3 3 3 34 34 35 5 5 5 19 19 37 9 9 10 10 10 17 11 11 11 17 17 40 15 15 16 15 15 15 21 21 43 17 17 22 18 18 18 22 22 46 2 2 20 23 23 23 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 24 24 24 24 24 24 42 5 9 12 9 12 12 6 7 25 7 25 25 3 8 13 8 13 13 10 11 26 11 26 26 8 27 28 27 28 28 7 29 30 29 30 30 14 31 31 14 15 15 16 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 10 39 39 17 18 18 17 40 41 40 41 41 16 20 20 21 43 44 43 44 44 22 45 45 22 46 47 46 47 47 20 21 21 48 49 50 49 50 50 112.0283 99.9285 107.389 113.4805 117.6387 110.662 107.7215 110.1029 103.8665 107.1755 120.1004 107.8217 107.0991 107.8188 103.9286 110.3555 104.7143 114.5192 114.7289 108.8243 112.0938 109.2913 111.4751 106.7267 108.2681 103.7075 111.7724 111.937 111.4602 111.4338 106.6415 107.3306 111.6293 108.4994 111.8972 110.9854 106.4898 120.3201 117.1496 122.5129 116.992 120.9731 122.0343 109.8429 110.2695 110.2985 110.3295 110.0142 106.0265 111.8223 111.7219 110.9264 108.2679 107.0802 106.7717 112.6293 109.7232 109.7717 109.3664 109.9357 105.1436 124.3297 120.301 115.3337 122.0693 122.6732 115.2448 110.8893 110.4959 109.8996 108.9427 111.1296 105.3434 117.4306 122.1463 120.4219 113.076 108.0669 111.1123 109.5919 109.1145 105.5978 123.0077 122.5024 114.4873 111.6477 110.5844 110.7557 108.2 109.9356 105.5081 122.8757 121.3698 115.7241 111.6184 111.3656 111.6683 107.2667 107.3736 107.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 13 19 13 19 19 23 19 23 23 24 23 24 30 30 30 30 -1 -1 -2 -2 180.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.012 180.1719 179.9014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 42 42 42 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 25 25 25 3 3 3 6 6 6 25 25 25 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 8 8 8 4 4 11 11 26 26 4 4 4 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 3 3 31 31 6 6 15 15 6 6 14 14 6 6 6 32 32 32 33 33 33 5 5 5 37 37 37 38 38 38 10 10 18 18 10 10 10 17 17 17 11 11 40 40 41 41 15 15 16 16 15 15 15 43 43 43 44 44 44 17 17 45 45 18 18 46 46 47 47 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 3 8 13 6 7 25 6 7 25 6 7 25 1 8 13 1 8 13 1 8 13 14 31 14 31 14 31 34 35 36 34 35 36 34 35 36 10 11 26 10 11 26 10 11 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 19 37 38 19 37 38 19 37 38 14 15 14 15 14 15 16 32 33 16 32 33 16 32 33 5 29 30 5 29 30 5 29 30 10 39 10 39 9 39 9 39 17 18 17 18 17 40 41 17 40 41 17 40 41 48 49 50 48 49 50 48 49 50 16 20 16 20 21 43 44 21 43 44 15 20 15 20 15 20 22 45 22 45 22 46 47 22 46 47 22 46 47 2 21 2 21 2 20 2 20 2 20 94.9501 -154.2813 -30.7962 175.2264 45.4022 -67.7569 -61.5218 168.654 55.4949 57.4127 -72.4115 174.4294 74.355 -35.8772 -162.4016 -41.3758 -151.608 81.8677 -165.7568 84.011 -42.5133 33.5542 -147.9269 145.1429 -36.3382 -89.0201 89.4988 63.2701 -175.1968 -56.1915 -48.1207 73.4123 -167.5824 -177.9865 -56.4534 62.5519 58.9497 -177.283 -57.2488 179.4244 -56.8083 63.2259 -57.6639 66.1034 -173.8624 -37.2801 -157.4742 82.9672 -160.8055 79.0005 -40.5582 75.934 -44.2601 -163.8188 -98.8651 138.1783 21.1357 14.1577 -108.7989 134.1585 140.5519 17.5952 -99.4473 -50.5536 -172.6337 72.293 -172.4221 65.4979 -49.5754 66.4175 -55.6626 -170.7358 -28.2986 151.9851 -152.4332 27.8505 89.5352 -90.1811 -175.0366 63.1603 -53.6086 -52.7663 -174.5693 68.6618 64.3345 -57.4686 -174.2375 14.0646 136.8558 -104.3398 134.4703 -102.7384 16.0659 -106.5236 16.2677 135.0721 -3.9632 178.3127 177.5996 -0.1245 0.611 178.437 -179.6759 -1.8499 -6.2319 172.4046 174.0663 -7.2972 57.4335 -63.4707 -179.3029 179.2007 58.2965 -57.5357 -64.1647 174.9311 59.0989 -107.629 12.2614 132.2005 14.6596 134.55 -105.5109 129.5569 -110.5526 9.3865 10.7226 -168.8857 -168.0085 12.3832 142.4204 -96.0886 19.324 -38.857 82.634 -161.9535 -36.4798 143.1356 85.3378 -95.0468 -159.0323 20.5831 1.8956 -178.7247 -177.7012 1.6784 50.9085 -69.6229 173.7768 -69.719 169.7496 53.1493 175.1043 54.5729 -62.0274 -170.6189 11.3622 9.956 -168.0629 144.7671 -37.1817 -93.3169 84.7344 21.4322 -160.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16351 LenP2D= 51313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00124 0.00211 0.00261 0.00282 0.00342 0.00397 0.00642 0.00801 0.00957 0.01095 0.01176 0.01411 0.01479 0.01687 0.01743 0.01986 0.02037 0.02126 0.02298 0.02721 0.02858 0.03016 0.03164 0.03312 0.03418 0.03529 0.03612 0.03762 0.03908 0.04188 0.04230 0.04414 0.04565 0.04680 0.04986 0.05085 0.05147 0.05312 0.05343 0.05372 0.05495 0.05533 0.05622 0.05892 0.05983 0.06047 0.06273 0.06626 0.06810 0.06904 0.07134 0.07516 0.07773 0.07888 0.08010 0.08914 0.08942 0.09136 0.09188 0.09340 0.09618 0.09972 0.11090 0.11838 0.12051 0.12203 0.13208 0.14471 0.14702 0.15149 0.15932 0.16001 0.16017 0.16041 0.16082 0.16115 0.16368 0.16582 0.16716 0.16852 0.17399 0.18871 0.19903 0.20103 0.21502 0.21759 0.22323 0.23002 0.24101 0.24735 0.25023 0.25245 0.26617 0.27011 0.27654 0.27911 0.28164 0.28260 0.28509 0.28770 0.28924 0.29465 0.29961 0.31105 0.31231 0.31302 0.31421 0.31815 0.32025 0.32148 0.32221 0.32322 0.32468 0.32582 0.32683 0.32787 0.32845 0.32955 0.33037 0.33102 0.33192 0.33272 0.33317 0.33456 0.33523 0.33686 0.33943 0.34004 0.34193 0.34276 0.34412 0.34913 0.35394 0.35684 0.39332 0.39879 0.40666 0.52040 0.52705 0.53299 0.55818 0.88803 1.02188 RFO step: Lambda=-3.76652856D-08. 1 2 3 0.00751168 0.00014672 0.00000004 0.00014171 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.80339 1.87573 2.40420 2.94886 2.98151 2.85766 2.95075 2.90798 2.92029 2.09713 2.95006 2.93787 2.91817 2.91324 2.10503 2.96649 2.08544 2.09251 2.08627 2.08298 2.59647 2.08007 2.77647 2.63647 2.91407 2.09007 2.09408 2.08830 2.08776 2.08515 2.78420 2.09097 2.10114 2.07034 2.77791 2.89142 2.87389 2.09960 2.08744 2.61763 2.92317 2.09895 2.08313 2.33160 2.77561 2.07346 2.88925 2.09674 2.08589 2.78123 2.08951 2.08948 2.08964 1.89916 1.73781 1.89406 1.97510 2.04619 1.92630 1.88384 1.95813 1.80521 1.83792 2.11504 1.87015 1.85771 1.90913 1.82887 1.90666 1.80356 2.00240 2.00295 1.89589 1.98079 1.89817 1.94798 1.87498 1.86241 1.80097 1.96127 1.94284 1.94939 1.93885 1.87185 1.86847 1.93503 1.87828 1.95582 1.95293 1.87256 2.11505 2.08352 2.08139 2.03644 2.11827 2.12846 1.91081 1.91740 1.91678 1.92329 1.91966 1.87567 1.95594 1.93425 1.93360 1.88638 1.88710 1.86322 1.98717 1.90568 1.90065 1.90297 1.90889 1.85378 2.16867 2.05608 2.05829 2.10907 2.15113 2.02060 1.93375 1.89442 1.94548 1.90581 1.91901 1.86352 2.06777 2.12320 2.09203 1.97655 1.88756 1.94714 1.89092 1.89619 1.86117 2.15796 2.09816 2.02576 1.95903 1.91487 1.94132 1.87319 1.90161 1.87048 2.13551 2.12906 2.01670 1.94418 1.93676 1.94100 1.88004 1.87979 1.87923 3.14883 3.13675 3.15180 3.12717 1.12581 3.04968 -1.07920 -3.12903 0.84599 -1.10058 -0.98068 2.99434 1.04777 1.10980 -1.19837 3.13825 1.23019 -0.71044 -2.90375 -0.80637 -2.74700 1.34288 -2.97225 1.37030 -0.82301 0.46968 -2.75871 2.41910 -0.80929 -1.67690 1.37789 1.10627 -3.06803 -1.00308 -0.82396 1.28493 -2.93331 -3.08060 -0.97171 1.09323 1.02663 -3.07891 -1.00899 -3.11519 -0.93754 1.13238 -0.98230 1.19535 -3.01791 -0.64352 -2.74599 1.43721 -2.85589 1.32482 -0.77516 1.28848 -0.81399 -2.91397 -1.66699 2.47806 0.43512 0.33216 -1.80598 2.43427 2.52511 0.38697 -1.65596 -1.00286 -3.13394 1.13215 3.12976 0.99868 -1.01842 1.04447 -1.08661 -3.10371 -0.55643 2.59104 -2.75330 0.39416 1.49402 -1.64170 -3.05876 1.11013 -0.94934 -0.90946 -3.02375 1.19996 1.13403 -0.98027 -3.03974 0.18584 2.31097 -1.86800 2.29641 -1.86164 0.24257 -1.89764 0.22748 2.33170 -0.02984 3.09285 -3.08474 0.03795 0.07182 -3.05084 -3.07568 0.08484 0.03543 3.09973 -3.09997 -0.03567 1.02354 -1.06894 -3.11655 3.13426 1.04178 -1.00583 -1.08413 3.10658 1.05896 -1.68953 0.40562 2.49436 0.44334 2.53849 -1.65596 2.46142 -1.72662 0.36212 0.08093 -3.08141 -2.98889 0.13195 2.58491 -1.60244 0.43906 -0.63037 1.46547 -2.77622 -0.61641 2.54554 1.46923 -1.65199 -2.77478 0.38717 0.13569 -3.06290 -3.02694 0.05766 0.86585 -1.21513 3.00158 -1.22808 2.97413 0.90765 3.03961 0.95863 -1.10784 -3.08299 0.12392 0.11342 -2.96285 2.59094 -0.61571 -1.58701 1.48953 0.43284 -2.77380 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00027 -0.00077 -0.00069 -0.00085 -0.00074 -0.00066 -0.00082 -0.00087 -0.00079 -0.00095 0.00055 0.00065 0.00057 0.00068 0.00067 0.00078 -0.00051 -0.00043 -0.00050 -0.00042 -0.00034 -0.00041 -0.00048 -0.00040 -0.00046 -0.00010 -0.00015 -0.00009 -0.00004 -0.00009 -0.00003 -0.00004 -0.00009 -0.00004 0.00000 0.00002 0.00010 0.00013 -0.00045 -0.00048 -0.00056 -0.00059 -0.00035 -0.00039 -0.00024 -0.00028 -0.00017 -0.00016 -0.00018 -0.00024 -0.00024 -0.00025 -0.00011 -0.00011 -0.00012 0.03174 0.03148 0.03197 0.03145 0.03119 0.03168 0.03170 0.03145 0.03193 -0.00025 -0.00033 -0.00022 -0.00030 0.00018 0.00010 0.00006 0.00015 0.00006 0.00002 0.00046 0.00054 0.00043 0.00051 0.00047 0.00055 0.00007 0.00009 -0.00001 0.00001 0.00018 0.00032 0.00023 0.00029 0.00043 0.00034 0.00032 0.00046 0.00038 -0.00006 0.00030 -0.00008 0.00028 -0.00002 -0.00037 -0.00020 -0.00055 -0.00002 -0.00037 -0.00001 0.00000 -0.00012 0.00003 -0.00004 0.00002 0.00006 0.00012 0.00000 -0.00004 -0.00003 0.00008 0.00003 -0.00004 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0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00006 0.00005 -0.00004 0.00008 0.00001 -0.00007 -0.00002 0.00008 0.00004 -0.00003 0.00000 -0.00005 -0.00005 0.00000 0.00003 -0.00005 0.00001 0.00002 0.00000 0.00004 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00008 0.00001 -0.00009 0.00005 0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00008 0.00006 -0.00003 0.00004 0.00003 -0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00020 0.00018 0.00014 0.00006 -0.00001 -0.00004 -0.00008 -0.00007 0.00006 0.00002 -0.00008 0.00012 0.00000 -0.00013 0.00006 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00008 -0.00004 -0.00001 -0.00005 0.00003 -0.00001 0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00004 -0.00004 -0.00007 0.00008 -0.00019 -0.00002 -0.00005 -0.00004 -0.00024 -0.00022 -0.00023 -0.00006 -0.00015 -0.00010 -0.00005 -0.00013 -0.00008 -0.00005 -0.00013 -0.00008 0.00014 0.00010 0.00009 0.00016 0.00012 0.00011 0.00024 0.00020 0.00019 0.00013 0.00016 0.00016 0.00019 0.00006 0.00009 0.00015 0.00015 0.00014 0.00009 0.00008 0.00008 0.00014 0.00014 0.00013 -0.00026 -0.00031 -0.00030 -0.00013 -0.00018 -0.00017 -0.00024 -0.00029 -0.00029 0.00015 0.00015 0.00019 0.00001 0.00000 0.00004 0.00012 0.00011 0.00015 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00007 0.00019 0.00015 0.00015 0.00021 0.00017 0.00018 0.00019 0.00015 0.00016 0.00047 0.00023 0.00048 0.00024 0.00053 0.00029 -0.00013 -0.00018 -0.00014 -0.00013 -0.00018 -0.00013 -0.00016 -0.00021 -0.00016 -0.00008 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 -0.00010 -0.00010 -0.00012 0.00007 0.00007 0.00005 0.00004 -0.00040 -0.00040 -0.00016 -0.00016 0.00018 0.00018 -0.00008 -0.00007 -0.00035 -0.00043 -0.00037 -0.00030 -0.00037 -0.00032 -0.00032 -0.00039 -0.00033 0.04010 0.03988 0.04004 0.04011 0.03989 0.04005 0.04021 0.03999 0.04015 -0.00074 -0.00088 -0.00072 -0.00087 0.00105 0.00120 0.00110 0.00105 0.00120 0.00110 0.00080 0.00094 0.00094 0.00108 0.00078 0.00092 0.00003 0.00016 -0.00011 0.00002 -0.00044 -0.00041 -0.00036 -0.00057 -0.00053 -0.00048 -0.00055 -0.00052 -0.00047 0.00055 0.00059 0.00042 0.00047 -0.00032 -0.00037 -0.00035 -0.00040 -0.00038 -0.00043 2.80337 1.87573 2.40419 2.94893 2.98151 2.85765 2.95073 2.90799 2.92026 2.09712 2.95006 2.93787 2.91816 2.91326 2.10502 2.96650 2.08544 2.09250 2.08627 2.08296 2.59648 2.08006 2.77645 2.63646 2.91404 2.09007 2.09407 2.08830 2.08776 2.08515 2.78420 2.09099 2.10113 2.07035 2.77785 2.89145 2.87395 2.09961 2.08745 2.61764 2.92317 2.09895 2.08316 2.33160 2.77561 2.07346 2.88925 2.09674 2.08589 2.78121 2.08953 2.08948 2.08964 1.89922 1.73786 1.89402 1.97518 2.04619 1.92623 1.88382 1.95821 1.80525 1.83789 2.11504 1.87010 1.85766 1.90913 1.82890 1.90662 1.80357 2.00241 2.00295 1.89593 1.98080 1.89819 1.94792 1.87499 1.86240 1.80100 1.96124 1.94283 1.94939 1.93887 1.87184 1.86850 1.93502 1.87826 1.95581 1.95297 1.87253 2.11504 2.08351 2.08142 2.03652 2.11828 2.12837 1.91086 1.91741 1.91673 1.92330 1.91966 1.87565 1.95594 1.93426 1.93362 1.88637 1.88709 1.86320 1.98709 1.90573 1.90062 1.90302 1.90892 1.85376 2.16869 2.05610 2.05824 2.10909 2.15093 2.02078 1.93389 1.89448 1.94547 1.90577 1.91893 1.86345 2.06783 2.12321 2.09196 1.97667 1.88757 1.94700 1.89099 1.89616 1.86114 2.15797 2.09814 2.02578 1.95911 1.91483 1.94130 1.87314 1.90164 1.87047 2.13554 2.12908 2.01664 1.94416 1.93677 1.94104 1.88000 1.87972 1.87931 3.14865 3.13673 3.15176 3.12713 1.12556 3.04946 -1.07944 -3.12909 0.84585 -1.10068 -0.98073 2.99421 1.04769 1.10975 -1.19850 3.13816 1.23033 -0.71034 -2.90366 -0.80621 -2.74688 1.34299 -2.97202 1.37049 -0.82282 0.46981 -2.75855 2.41926 -0.80910 -1.67684 1.37798 1.10642 -3.06788 -1.00294 -0.82387 1.28502 -2.93323 -3.08046 -0.97157 1.09337 1.02637 -3.07922 -1.00930 -3.11532 -0.93772 1.13221 -0.98254 1.19506 -3.01820 -0.64337 -2.74585 1.43740 -2.85588 1.32482 -0.77511 1.28860 -0.81388 -2.91381 -1.66701 2.47804 0.43516 0.33215 -1.80599 2.43432 2.52513 0.38699 -1.65589 -1.00267 -3.13379 1.13230 3.12998 0.99885 -1.01824 1.04467 -1.08646 -3.10355 -0.55596 2.59127 -2.75282 0.39441 1.49455 -1.64141 -3.05890 1.10994 -0.94948 -0.90959 -3.02393 1.19983 1.13386 -0.98048 -3.03990 0.18577 2.31089 -1.86810 2.29632 -1.86174 0.24245 -1.89774 0.22739 2.33157 -0.02977 3.09292 -3.08469 0.03799 0.07142 -3.05124 -3.07584 0.08468 0.03561 3.09991 -3.10005 -0.03575 1.02319 -1.06937 -3.11692 3.13396 1.04141 -1.00615 -1.08445 3.10618 1.05863 -1.64943 0.44550 2.53439 0.48345 2.57838 -1.61591 2.50163 -1.68663 0.40227 0.08019 -3.08229 -2.98962 0.13108 2.58596 -1.60123 0.44016 -0.62932 1.46667 -2.77512 -0.61562 2.54648 1.47017 -1.65092 -2.77401 0.38809 0.13572 -3.06274 -3.02705 0.05768 0.86540 -1.21554 3.00122 -1.22865 2.97359 0.90717 3.03905 0.95811 -1.10831 -3.08245 0.12451 0.11385 -2.96238 2.59061 -0.61608 -1.58737 1.48913 0.43247 -2.77423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.076068 0.007511 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.228425e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 20 20 21 21 21 23 24 24 24 5 42 22 4 5 9 12 6 7 25 8 13 10 11 26 8 27 28 29 30 14 31 14 15 16 32 33 34 35 36 19 37 38 39 17 18 17 40 41 20 21 43 44 23 22 45 22 46 47 24 48 49 50 1.4835 0.9926 1.2722 1.5605 1.5777 1.5122 1.5615 1.5388 1.5453 1.1098 1.5611 1.5547 1.5442 1.5416 1.1139 1.5698 1.1036 1.1073 1.104 1.1023 1.374 1.1007 1.4692 1.3952 1.5421 1.106 1.1081 1.1051 1.1048 1.1034 1.4733 1.1065 1.1119 1.0956 1.47 1.5301 1.5208 1.1111 1.1046 1.3852 1.5469 1.1107 1.1023 1.2338 1.4688 1.0972 1.5289 1.1095 1.1038 1.4718 1.1057 1.1057 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 4 4 4 5 5 9 3 3 3 6 6 7 1 1 1 3 3 8 4 4 4 10 10 11 4 4 4 8 8 27 5 5 5 7 7 29 3 3 14 6 6 14 6 6 6 16 16 32 3 3 3 34 34 35 5 5 5 19 19 37 9 9 10 10 10 17 11 11 11 17 17 40 15 15 16 15 15 15 21 21 43 17 17 22 18 18 18 22 22 46 2 2 20 23 23 23 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 24 24 24 24 24 24 42 5 9 12 9 12 12 6 7 25 7 25 25 3 8 13 8 13 13 10 11 26 11 26 26 8 27 28 27 28 28 7 29 30 29 30 30 14 31 31 14 15 15 16 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 10 39 39 17 18 18 17 40 41 40 41 41 16 20 20 21 43 44 43 44 44 22 45 45 22 46 47 46 47 47 20 21 21 48 49 50 49 50 50 108.8139 99.5694 108.5216 113.1647 117.2378 110.3687 107.9361 112.1928 103.431 105.305 121.1828 107.1514 106.4387 109.3852 104.7864 109.2436 103.3363 114.729 114.7608 108.6266 113.4912 108.7569 111.6113 107.4287 106.7083 103.1879 112.3725 111.3163 111.6921 111.088 107.2491 107.0552 110.869 107.6173 112.06 111.8945 107.29 121.1837 119.3767 119.2551 116.6794 121.3681 121.9516 109.4815 109.8587 109.8236 110.1967 109.9885 107.468 112.0669 110.8243 110.7871 108.0818 108.1226 106.7547 113.8567 109.1871 108.8992 109.0323 109.3714 106.214 124.2558 117.8045 117.9312 120.8409 123.2509 115.7717 110.7954 108.5423 111.4681 109.1951 109.9513 106.7718 118.4745 121.6501 119.8647 113.248 108.1495 111.5627 108.3419 108.6435 106.6371 123.6423 120.2154 116.0677 112.2444 109.7139 111.2294 107.3259 108.9545 107.1706 122.3557 121.9863 115.5481 111.3933 110.9681 111.2111 107.7184 107.7039 107.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 13 19 13 19 23 19 23 24 23 30 30 30 -1 -1 -2 180.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7225 180.585 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 42 42 42 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 25 25 25 3 3 3 6 6 6 25 25 25 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 8 8 8 4 4 11 11 26 26 4 4 4 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 3 3 31 31 6 6 15 15 6 6 14 14 6 6 6 32 32 32 33 33 33 5 5 5 37 37 37 38 38 38 10 10 18 18 10 10 10 17 17 17 11 11 40 40 41 41 15 15 16 16 15 15 15 43 43 43 44 44 44 17 17 45 45 18 18 46 46 47 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 8 13 6 7 25 6 7 25 6 7 25 1 8 13 1 8 13 1 8 13 14 31 14 31 14 31 34 35 36 34 35 36 34 35 36 10 11 26 10 11 26 10 11 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 19 37 38 19 37 38 19 37 38 14 15 14 15 14 15 16 32 33 16 32 33 16 32 33 5 29 30 5 29 30 5 29 30 10 39 10 39 9 39 9 39 17 18 17 18 17 40 41 17 40 41 17 40 41 48 49 50 48 49 50 48 49 50 16 20 16 20 21 43 44 21 43 44 15 20 15 20 15 20 22 45 22 45 22 46 47 22 46 47 22 46 47 2 21 2 21 2 20 2 20 2 64.504 174.7335 -61.8338 -179.2802 48.4718 -63.0587 -56.1888 171.5633 60.0328 63.5867 -68.6613 179.8082 70.4849 -40.7054 -166.3726 -46.2013 -157.3916 76.9412 -170.2976 78.5122 -47.155 26.9107 -158.0625 138.6042 -46.3689 -96.0795 78.9473 63.3843 -175.785 -57.4725 -47.2094 73.6213 -168.0663 -176.5055 -55.6748 62.6376 58.8213 -176.4087 -57.8109 -178.4871 -53.7171 64.8807 -56.2815 68.4884 -172.9138 -36.8709 -157.3339 82.3463 -163.6304 75.9066 -44.4132 73.8247 -46.6382 -166.958 -95.5112 141.9822 24.9307 19.0316 -103.4749 139.4736 144.6784 22.1719 -94.8796 -57.4594 -179.5615 64.8673 179.3222 57.22 -58.3511 59.8439 -62.2582 -177.8294 -31.8808 148.4557 -157.7525 22.584 85.601 -94.0625 -175.2542 63.6056 -54.3934 -52.1081 -173.2482 68.7527 64.975 -56.1651 -174.1642 10.648 132.409 -107.0287 131.5748 -106.6642 13.8982 -108.727 13.0339 133.5963 -1.7096 177.2071 -176.7424 2.1743 4.115 -174.8005 -176.2236 4.8609 2.0302 177.6016 -177.6155 -2.044 58.6445 -61.2456 -178.5654 179.5799 59.6898 -57.63 -62.1162 177.9937 60.6739 -96.8028 23.2403 142.9161 25.4016 145.4447 -94.8796 141.0291 -98.9278 20.7479 4.637 -176.5517 -171.251 7.5603 148.1044 -91.8128 25.1565 -36.1175 83.9653 -159.0654 -35.3178 145.8489 84.1809 -94.6523 -158.9833 22.1834 7.7742 -175.4913 -173.4306 3.3039 49.6093 -69.6221 171.9778 -70.3638 170.4049 52.0048 174.1566 54.9253 -63.4748 -176.6426 7.0998 6.4987 -169.7589 148.4498 -35.2774 -90.9291 85.3437 24.8002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.953509 4.912276 2.537809 6.351816 4.629735 3.125797 4.715684 6.817960 7.455836 4.392104 1.473334 6.038578 8.174155 8.818615 9.117643 8.984210 0.000000 7.916653 2.403348 6.649051 5.703940 7.925592 4.336015 6.800410 8.098097 6.242268 3.758388 3.740874 7.189679 9.247762 4.997955 2.493312 2.515858 1.385188 2.873921 10.444701 0.000000 7.577876 2.452958 6.679369 6.127280 7.875805 5.082601 7.528542 8.479291 5.763387 3.826186 5.093010 7.464469 9.037773 4.414021 2.569512 4.416866 2.908592 1.546875 10.210551 2.536125 0.000000 8.427920 1.272248 7.338185 6.563788 8.597176 5.307118 7.813947 8.973830 6.654865 4.364485 4.945050 7.982960 9.853298 5.313206 2.975131 3.895865 2.516027 2.553636 11.048316 1.468789 1.528925 0.000000 3.779533 13.359066 5.125117 5.947401 3.631035 7.435337 5.508303 3.944611 5.885898 7.940133 8.438667 5.588698 2.707114 7.184476 9.276806 9.855513 10.189055 10.086068 1.233830 11.503285 11.254926 12.103753 0.000000 4.982505 14.638273 6.550012 7.259664 5.017636 8.776103 6.702056 5.140793 7.304787 9.310461 9.681898 7.034417 4.178859 8.577879 10.623773 11.140626 11.503954 11.428694 2.705540 12.800634 12.537350 13.394991 1.471765 0.000000 2.412253 7.642052 2.140287 1.109752 2.556038 2.146339 2.142494 2.734963 2.667384 2.666358 2.859596 3.516980 4.080884 2.866583 3.771909 4.208325 4.429222 4.904999 4.974572 5.690154 5.847427 6.405862 5.912472 7.142903 0.000000 4.926678 6.953248 2.785483 2.170541 4.162935 1.113933 2.991850 4.191493 3.273952 2.157764 2.145894 2.746884 5.290761 3.013007 3.083719 2.754204 3.361905 4.452573 6.571654 4.709143 5.645102 5.755129 7.700218 9.080770 3.066648 0.000000 3.719154 9.008178 3.409190 2.214542 3.352900 3.122471 1.103566 2.227726 4.622120 4.434620 3.118006 4.116652 4.737361 4.983530 5.427484 4.634753 5.538243 6.825578 5.315515 6.781126 7.668549 7.842365 6.044415 7.095178 2.424587 3.597128 0.000000 4.185256 9.304727 2.878954 2.204158 3.189157 2.896580 1.107307 2.222892 4.275021 4.325887 3.367689 2.878951 4.277710 4.774535 5.460452 4.671018 5.649766 6.871306 5.124618 6.984121 7.957279 8.107896 6.024478 7.228349 3.074511 2.791320 1.780081 0.000000 3.300885 11.094584 3.087662 3.293749 2.209928 4.625377 2.232689 1.104005 4.535674 5.695469 5.402613 3.236731 2.673693 5.561131 7.017705 6.816920 7.547104 8.226326 3.012760 8.911273 9.398440 9.847559 3.746419 4.894146 3.774843 4.684680 2.902307 2.394273 0.000000 2.365614 10.624683 3.318713 3.107390 2.166478 4.593091 2.229290 1.102265 4.536384 5.521126 5.152868 4.180627 3.135336 5.424380 6.744027 6.676415 7.276596 7.899161 3.190392 8.566601 8.881911 9.401777 3.723616 4.711812 3.036859 5.054114 2.401550 3.038343 1.776841 0.000000 3.179428 8.625640 2.265265 3.497714 2.954253 4.045453 4.647989 4.396721 1.100723 3.496762 5.502065 2.999480 3.222639 2.139544 4.644296 6.301751 5.965058 4.986670 4.494838 7.136893 6.367653 7.402985 5.639634 7.040270 3.579494 4.300728 5.518002 5.138212 4.984486 5.026569 0.000000 5.542808 6.982026 4.272902 2.858878 5.108363 2.181351 2.922696 4.485605 5.026086 3.505727 1.106018 4.648097 6.516079 4.713168 3.962824 2.186064 3.481482 5.487194 7.477328 4.612139 6.169936 5.912700 8.402384 9.593879 3.310931 2.447711 2.685666 2.851670 5.073623 4.967741 6.117299 0.000000 5.007371 5.999692 4.264632 2.787534 5.042915 2.182484 3.410236 4.744000 4.622552 2.871272 1.108138 5.143974 6.565907 4.075907 3.100107 2.184986 2.788619 4.486691 7.485782 3.844265 4.954469 4.897926 8.386284 9.551783 2.630025 3.073290 3.080465 3.866737 5.618274 5.008019 5.683150 1.785229 0.000000 4.181200 9.946333 2.226193 2.915689 2.749203 3.591823 2.741511 2.766232 3.467724 4.497495 4.761490 1.105082 3.099389 4.341696 5.804715 5.795177 6.412557 6.938283 4.284540 7.784200 8.307383 8.707737 5.385437 6.762404 3.890853 3.126169 3.810229 2.317506 2.563596 3.865141 3.985476 4.615876 5.396541 0.000000 4.204937 9.870094 2.210278 3.560132 2.942714 4.110138 4.013076 3.782313 2.704950 4.408625 5.565805 1.104798 2.809601 3.731686 5.704750 6.416206 6.642107 6.503190 4.222922 7.960709 7.991182 8.632493 5.428445 6.882289 4.336340 3.715115 5.112446 3.903371 3.771932 4.793051 2.803158 5.739510 6.147419 1.788757 0.000000 4.694357 8.542501 2.208765 2.849547 3.535344 2.798155 3.470771 3.963920 2.760469 3.304152 4.162095 1.103414 4.084452 3.198580 4.484730 4.823054 5.184127 5.495284 5.490333 6.498662 6.933486 7.329324 6.689442 8.134771 3.836911 2.102744 4.472429 3.154907 4.133480 5.022071 3.408094 4.333688 4.940795 1.788099 1.772270 0.000000 3.431598 11.433349 2.858648 4.105773 2.184491 5.276916 3.966509 2.887631 3.760468 5.802450 6.554501 2.610098 1.106496 5.080874 7.192778 7.748273 8.106225 8.063927 2.111467 9.469796 9.444044 10.163929 3.236842 4.655962 4.603003 5.180080 4.947527 4.098540 2.575285 3.622210 3.660494 6.557246 6.883080 2.491079 2.278365 3.687111 0.000000 2.755845 10.972876 2.864940 4.261299 2.184723 5.421618 4.617828 3.562901 3.090413 5.510118 6.786540 3.269063 1.111877 4.452213 6.834621 7.928476 7.970449 7.436826 2.119837 9.260095 8.773504 9.718249 3.250168 4.666226 4.414443 5.573498 5.525343 5.073057 3.743086 4.054419 2.581991 7.053586 6.937743 3.677235 2.812820 4.248080 1.774164 0.000000 4.646501 6.313465 3.497949 3.884425 4.684156 3.558211 5.403750 5.788246 2.119544 2.206115 4.735658 4.251292 5.448002 1.095578 2.730802 5.019632 4.194020 2.629022 6.720849 5.124294 4.026350 5.140407 7.846303 9.218997 3.825186 3.961912 6.041845 5.867519 6.564331 6.381666 2.423245 5.663523 4.881211 5.295258 4.429482 4.044865 5.831428 4.970546 0.000000 7.018080 5.396069 5.193923 4.209596 6.509494 2.748581 4.882499 6.342443 5.402026 3.242221 2.168431 5.241271 7.758326 4.615807 3.031190 1.111062 2.158330 4.332832 8.985563 3.063251 4.991123 4.428000 10.068113 11.397078 4.746864 2.516120 5.006076 4.643724 6.884715 7.027140 6.438353 2.503835 3.091699 5.530365 6.160148 4.445983 7.686627 8.023664 5.262004 0.000000 7.372387 4.892557 6.055102 4.759993 7.155777 3.494289 5.320937 6.832977 6.273825 3.951655 2.201129 6.453081 8.575091 5.419846 3.464870 1.104626 2.163209 4.699013 9.654849 2.627972 4.867560 4.068242 10.637990 11.867392 4.962836 3.752065 5.081737 5.307406 7.512607 7.279256 7.345318 2.532205 2.549277 6.689791 7.443871 5.842519 8.671613 8.899183 6.031474 1.778472 0.000000 0.992594 9.510541 2.703739 3.354016 2.033651 4.568892 4.021090 3.291556 2.649375 4.485866 5.649030 4.071617 2.664405 3.610094 5.647598 6.860681 6.747434 6.231270 3.245533 7.932845 7.290877 8.287243 4.102000 5.311828 2.854520 5.209870 4.570114 4.915989 4.112254 3.348176 2.591339 6.102713 5.424235 4.593357 4.222751 4.842077 3.668726 2.520290 4.136637 7.293005 7.711754 0.000000 7.230774 3.846628 5.763319 5.584826 7.177113 4.452353 7.041700 7.925758 4.754657 3.086785 4.962556 6.179954 8.124613 3.424860 2.152578 4.306557 2.983094 1.110718 9.458565 3.202855 2.169762 2.870185 10.609272 11.997761 5.645856 4.650679 7.468186 7.273064 8.686656 8.560572 5.280745 5.975270 5.243026 7.105551 6.551076 5.498099 8.337637 7.780802 2.952059 4.436822 5.097570 6.893107 0.000000 6.049408 4.555190 5.118309 5.008520 6.300569 4.275094 6.540593 7.198491 3.929544 2.745528 4.924733 5.925143 7.260632 2.640146 2.189990 4.747100 3.459164 1.102343 8.468516 3.909424 2.167535 3.489302 9.544441 10.864069 4.769393 4.809899 6.934696 7.023977 8.076093 7.678103 4.346697 6.003946 4.902027 6.897198 6.260482 5.537600 7.687932 6.848297 1.962011 5.171405 5.565374 5.597961 1.774813 0.000000 8.709784 2.635915 7.417710 6.356233 8.669236 4.963941 7.285800 8.681008 7.158735 4.646598 4.101860 7.878971 10.029711 5.970681 3.488235 2.720798 2.156946 3.963649 11.204401 1.097230 3.516238 2.185781 12.244549 13.521831 6.393206 5.251299 7.161956 7.380600 9.451984 9.133021 8.099302 4.783723 4.233463 8.368784 8.710542 7.152076 10.203610 10.122659 6.173022 3.178884 2.404901 8.810245 4.203462 5.006253 0.000000 7.213331 2.956508 6.671416 6.020916 7.699570 5.165256 7.377810 8.266745 5.804388 3.991411 5.076713 7.652645 8.923519 4.542240 2.901869 4.634695 3.244310 2.186740 9.986140 2.977273 1.109546 2.139885 10.958368 12.170457 5.552448 5.908764 7.409667 7.936641 9.254144 8.537572 6.409532 6.153343 4.700420 8.459828 8.219049 7.256688 9.439380 8.692290 4.226039 5.398164 5.003765 6.943502 3.087093 2.469239 3.890888 0.000000 8.347374 2.601872 7.481559 7.073388 8.678748 6.063905 8.518368 9.395617 6.423831 4.714179 6.170815 8.231384 9.747020 5.084925 3.522036 5.457862 3.938412 2.201762 10.928080 3.432594 1.103807 2.156930 11.974739 13.256711 6.786016 6.570135 8.706900 8.948801 10.308338 9.806149 6.891164 7.248975 6.049489 9.134929 8.655522 7.690158 10.163860 9.380506 4.492887 5.948410 5.899874 7.960146 2.471166 2.544593 4.319193 1.781180 0.000000 5.702150 15.277547 7.045948 7.699017 5.537820 9.205324 6.951533 5.414852 7.953728 9.881421 10.056783 7.362962 4.700150 9.238637 11.218682 11.530613 12.018059 12.116438 3.279088 13.340555 13.250262 14.026803 2.139144 1.105723 7.688810 9.426659 7.316707 7.349804 4.969023 5.015423 7.760740 9.852716 9.985689 6.934770 7.239254 8.454483 4.965262 5.327200 9.949551 11.728768 12.224563 6.140550 12.658010 11.618464 14.007181 12.913038 14.012222 0.000000 4.934650 14.541105 6.813437 7.338313 5.242035 8.873731 6.772178 5.266884 7.546713 9.402236 9.657624 7.495459 4.686648 8.738564 10.659497 11.146142 11.495848 11.464697 3.264107 12.750167 12.469102 13.321858 2.133858 1.105704 7.074702 9.296784 7.011686 7.414629 5.185173 4.627140 7.351520 9.582278 9.405748 7.251186 7.463104 8.576430 5.314455 5.186599 9.379213 11.502341 11.809317 5.309968 12.120681 10.897973 13.454072 12.011237 13.203290 1.785883 0.000000 5.621952 15.249098 7.184466 8.032388 5.707655 9.523786 7.607088 6.041951 7.779929 9.933467 10.515340 7.639470 4.692741 9.073299 11.240323 11.938981 12.209415 11.938105 3.272471 13.494691 13.066673 14.009048 2.136941 1.105790 7.898543 9.817829 8.061965 8.135464 5.813806 5.679063 7.369244 10.493745 10.390376 7.456183 7.349697 8.739905 5.167816 4.960101 9.617230 12.184870 12.710239 5.781629 12.476743 11.298442 14.265590 12.710165 13.721182 1.785786 1.785407 0.000000 0.7035980 0.0984537 0.0935689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 276 276 276 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16266 LenP2D= 50938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1002.44612279901 -1002.62333471090 -0.177211911881 -1002.83242746348 -0.209092752580 -999.934374424716 2.898053038759 -1002.65752067631 -2.723146251591 -1002.91129474063 -0.253774064322 -1002.93102607754 -0.019731336909 -1002.93565324485 -0.004627167308 -1002.93599307147 -0.000339826626 -1002.93601440893 -0.000021337460 -1002.93632787771 -0.000313468777 -1002.93633869173 -0.000010814023 -1002.93633347964 0.000005212091 -1002.93634003643 -0.000006556792 -1002.93634022661 -0.000000190174 -1002.93634023469 -0.000000008082 -1002.93634023524 -0.000000000550 -1002.93634023528 -0.000000000045 -1002.93634023522 0.000000000068 -1002.93634024 19 9.988193645491e+02 -6.408027995917e+03 2.368965615080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58506571e+00 -1.30128382e-01 6.20065752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003916069 0.003198187 -0.024875513 -0.083227040 0.004371108 -0.008402358 -0.000072733 -0.005357179 -0.006850461 -0.000235912 0.003096182 0.000597322 -0.004545194 -0.003457100 0.008171734 0.003669631 -0.005777409 -0.003007905 -0.005467727 -0.004811330 -0.002738726 0.007398328 -0.006136772 -0.001700331 0.026077015 -0.004920064 -0.001476471 0.028700747 0.000853690 0.005106637 0.002283496 -0.004594270 0.001442567 -0.003405513 -0.006551214 0.004267924 -0.011324949 -0.002523954 0.019199694 -0.030078662 0.002422138 -0.001547558 -0.029281045 -0.000373033 -0.004475268 -0.003319431 -0.012076671 -0.002170151 0.029564139 -0.001680699 0.006189233 0.005933332 0.012626135 0.003153306 -0.022696940 -0.000473279 0.016483186 -0.027483006 0.009012305 -0.004022048 0.000156836 0.011551779 -0.002248321 0.067564160 -0.004159784 0.005885748 0.022173397 0.001502782 -0.012927504 0.020486179 0.000890153 -0.013307766 0.002089267 -0.001883986 0.009868545 -0.000574477 -0.001073781 -0.007539246 -0.000459562 -0.001458473 -0.001296447 -0.000951914 -0.001176751 0.003894340 0.002303226 -0.001611915 0.002640683 -0.000735985 0.002786243 0.003852507 0.001029196 0.010477661 0.001831142 0.000416654 -0.000631961 0.001686687 -0.000355585 0.002232611 0.000436878 0.004398900 -0.006051202 0.000993483 0.003440803 0.004606535 0.002805420 -0.002043609 0.001254545 0.002376860 -0.002371420 0.002858011 -0.004334183 -0.000849257 -0.000508658 -0.001245522 0.005492053 0.001190537 0.000967793 0.003271744 0.000691833 0.000133157 -0.001306880 0.002907908 0.000837883 0.003526669 0.013827566 0.002633340 -0.001403325 -0.000117159 -0.001661275 -0.006288064 -0.003978311 0.000969392 -0.000905722 -0.005572296 0.000172426 0.001485169 -0.002272144 0.000323762 -0.001354483 -0.003441310 0.000187771 0.001430469 -0.000861435 0.000026472 0.000498645 -0.000075546 -0.001201546 0.001264447 0.001249777 -0.000107291 0.083227040 0.012061475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.95484338479 -1002.95608323593 -0.001239851144 -1002.95608456737 -0.000001331438 -1002.95640054999 -0.000315982626 -1002.95637866762 0.000021882376 -1002.95640974397 -0.000031076349 -1002.95640961490 0.000000129070 -1002.95641020011 -0.000000585214 -1002.95641022756 -0.000000027443 -1002.95641022893 -0.000000001374 -1002.95641022899 -0.000000000056 -1002.95641022896 0.000000000027 -1002.95641022900 -0.000000000043 -1002.95641023 13 9.976829914208e+02 -6.360123085464e+03 2.345550920298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758505 -18.734409 -9.970705 -9.966711 -9.932363 -9.927787 -9.924871 -9.924684 -9.924178 -9.919527 -9.916608 -9.915039 -9.913025 -9.910273 -9.908125 -9.902793 -9.900936 -9.900624 -9.900371 -9.900105 -9.899118 -9.896134 -9.895701 -9.893484 -0.929500 -0.925156 -0.803807 -0.780220 -0.740140 -0.731759 -0.714947 -0.702548 -0.688516 -0.676589 -0.660564 -0.651692 -0.621549 -0.610628 -0.592122 -0.578668 -0.564126 -0.551075 -0.521176 -0.503064 -0.491135 -0.478213 -0.464681 -0.451881 -0.443526 -0.427209 -0.424229 -0.416684 -0.414498 -0.407202 -0.400498 -0.389910 -0.384460 -0.381591 -0.377803 -0.376829 -0.374387 -0.368475 -0.363532 -0.359991 -0.355072 -0.352907 -0.348472 -0.343178 -0.331753 -0.325623 -0.320708 -0.314633 -0.309327 -0.307336 -0.300591 -0.296930 -0.283543 -0.278826 -0.274046 -0.262590 -0.258004 -0.247407 -0.226122 -0.215463 -0.212273 -0.192904 -0.182854 -0.105994 -0.047779 0.008877 0.021518 0.026877 0.038240 0.046119 0.068691 0.078956 0.082574 0.084251 0.089569 0.093182 0.100122 0.104461 0.108110 0.111885 0.115134 0.120286 0.122759 0.130162 0.131567 0.136630 0.142756 0.146249 0.148057 0.149756 0.156252 0.159608 0.164743 0.168072 0.173034 0.175639 0.176793 0.178206 0.183063 0.185590 0.191902 0.193924 0.198289 0.204260 0.204984 0.209699 0.212848 0.216792 0.226213 0.229657 0.236220 0.238692 0.243193 0.247311 0.252143 0.256877 0.259290 0.266098 0.271513 0.276278 0.287711 0.292903 0.296325 0.301786 0.305827 0.310836 0.315014 0.326007 0.328770 0.330059 0.334514 0.343145 0.348107 0.353060 0.354419 0.360047 0.370071 0.372542 0.374583 0.378722 0.389741 0.394909 0.400413 0.402379 0.411258 0.417211 0.425688 0.428660 0.438898 0.442369 0.445172 0.458581 0.463772 0.468082 0.471301 0.473750 0.488509 0.489627 0.501574 0.507044 0.513808 0.523305 0.529017 0.541632 0.546169 0.551024 0.558983 0.562610 0.574502 0.579898 0.589301 0.593721 0.606204 0.615205 0.633808 0.647823 0.653552 0.665321 0.686181 0.693313 0.702348 0.706087 0.730380 0.765968 0.773309 0.790073 0.803961 0.812574 0.837899 0.847006 0.864153 0.870896 0.881429 0.885590 0.895591 0.905461 0.924301 0.927837 0.934172 0.949667 0.955920 0.961974 0.968723 0.982791 0.986913 0.995273 0.998738 1.017952 1.028437 1.044194 1.046643 1.070021 1.073652 1.085246 1.097712 1.110022 1.123465 1.134462 1.136449 1.144724 1.176742 1.188167 1.197963 1.207703 1.213596 1.229958 1.241372 1.252973 1.258667 1.276295 1.285025 1.302047 1.321251 1.338129 1.359405 1.382298 1.409793 1.441537 1.446559 1.483312 1.530958 1.628368 1.692051 1.805287 22.340731 22.411650 22.476887 22.526456 22.544153 22.597423 22.603377 22.604333 22.614822 22.627571 22.638992 22.661003 22.668815 22.681553 22.687357 22.706104 22.731909 22.738702 22.745441 22.764865 22.820493 22.856037 41.566274 41.578161 29.117202 29.117442 15.956578 15.960342 15.954380 15.954196 15.955741 15.953639 15.956923 15.954375 15.954163 15.956358 15.957148 15.956761 15.956024 15.956873 15.952638 15.956058 15.950818 15.955677 15.955770 15.955539 15.957362 15.956514 2.456538 2.616065 1.398352 1.454912 1.497488 1.408191 1.542022 1.491688 1.512499 1.482562 1.546800 1.515033 1.667077 1.489706 1.538798 1.453190 1.356524 1.490334 1.459516 1.424214 1.498335 1.265544 1.207555 1.192638 1.161844 1.090116 1.208071 1.252305 1.213489 1.080504 1.145236 1.345946 1.140696 1.360693 0.983520 0.984337 1.284266 1.185507 1.286358 1.525164 1.129144 1.266683 1.239058 1.462442 1.312358 1.243284 1.341113 1.555048 1.487879 1.527825 1.347289 1.430561 1.323213 1.485251 1.463543 1.439746 1.584798 1.352163 1.913954 1.226580 1.546054 1.365137 2.326219 1.578118 1.683268 1.572011 1.419985 1.365877 1.425634 1.430461 1.404598 1.240727 1.271892 1.127703 1.249799 1.205676 1.303991 1.200697 1.223737 1.280976 1.253775 1.067015 1.182103 1.220690 1.226971 1.226229 1.093580 1.150957 1.460751 1.236515 1.353076 1.358662 1.144261 1.248666 1.162114 1.449688 1.334673 1.351763 1.381664 1.368526 1.272207 1.251928 1.338782 1.595191 1.260906 1.284859 1.603393 1.403098 1.493568 1.480510 1.594410 1.542669 1.304660 1.620542 1.315537 1.688915 1.533461 1.466546 1.496069 1.645529 1.485301 1.488147 1.703474 1.296885 1.527872 1.430544 1.843420 1.633673 1.690236 2.099885 1.690933 1.857455 2.028057 1.979047 1.713040 1.837433 1.717701 2.219156 1.962110 1.911826 1.798635 1.942578 1.771766 2.022393 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13238 0.85936 0.94698 0.92783 1.33606 1.00984 1.08448 0.52501 0.23192 0.38647 1.13255 0.85915 0.97654 0.86782 1.05177 1.34535 0.96239 0.22757 0.45135 0.35902 1.17435 0.81379 0.71747 0.58570 0.86210 0.86683 0.85610 -0.02183 -0.03404 -0.06461 1.17431 0.81393 0.71594 0.61654 0.85870 0.86764 0.89710 0.01380 0.07283 0.09047 1.17456 0.81375 0.73685 0.55618 0.87290 0.84757 0.75085 -0.03484 0.03197 -0.01620 1.17428 0.81390 0.71762 0.63017 0.87696 0.86041 0.89780 0.08761 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0.74167 0.30756 0.90250 0.80768 0.84522 0.05017 0.16593 0.10218 1.17436 0.81393 0.74654 0.61493 0.92212 0.91789 0.78198 0.09662 0.19761 0.26047 1.17425 0.81415 0.72335 0.65967 0.88377 0.89931 0.89929 0.11456 0.18264 0.17477 1.17463 0.81390 0.79133 0.34098 0.85929 0.92399 0.68052 0.03067 0.05440 0.17180 1.17450 0.81385 0.74429 0.35566 0.90332 0.80033 0.83435 0.05464 0.21744 0.16587 1.17418 0.81440 0.72786 0.70022 0.88031 0.94146 0.91997 0.17042 0.21865 0.20386 0.51136 0.20399 0.51388 0.25002 0.51617 0.26532 0.51618 0.26155 0.51476 0.25617 0.50955 0.24293 0.51593 0.24963 0.51568 0.26040 0.51226 0.26440 0.51213 0.25107 0.51234 0.25957 0.51227 0.25174 0.50988 0.23773 0.50916 0.26011 0.51777 0.27123 0.50908 0.26825 0.51361 0.24934 0.48885 0.17799 0.50861 0.25767 0.51663 0.26598 0.51149 0.23347 0.50672 0.26058 0.50924 0.24594 0.50541 0.24885 0.50480 0.24294 0.50518 0.24855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440334 -0.233521 0.244149 -0.121278 0.266417 -0.239236 -0.546615 -0.507952 -0.318775 0.272157 -0.486804 -0.817779 -0.651504 -0.371003 0.092803 -0.604663 0.391533 -0.542648 0.088758 -0.526451 -0.525767 0.158484 -0.064263 -0.751324 0.284652 0.236100 0.218516 0.222266 0.229068 0.247516 0.234435 0.223918 0.223341 0.236796 0.228082 0.235997 0.252390 0.230723 0.210998 0.222671 0.237046 0.333160 0.233718 0.217397 0.255038 0.232699 0.244818 0.245743 0.252259 0.246269 0.00000 2.34677459e+00 -1.88230110e-01 8.57830746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9649 -0.4784 2.1804 6.3689 -185.7826 -130.8513 -143.5337 5.6541 -4.8742 1.3228 -32.3934 22.5379 9.8555 5.6541 -4.8742 1.3228 523.3989 21.6332 -12.3134 -20.5530 -34.8931 6.2129 0.1169 1.3310 -2.8013 -7.1058 -15273.3756 -1493.4227 -801.7203 412.3317 -618.3859 30.2490 -11.6209 85.6069 -16.7324 -2329.8124 -2265.9817 -383.2914 17.3963 27.4900 0.8268 0 -1002.9564102 4.956E-9 9.289E-6 -24.0836755,16.7563595,7.3273159,4.2036647,-3.6238203,0.9834541 C01 [X(C22H26O2)] 2.3467746 -0.1882301 0.8578307 @ 0.000002356 0.000015818 0.000010259 0.000014943 -0.000000476 0.000002744 0.000011119 0.000012550 -0.000003329 -0.000007324 -0.000012008 -0.000006985 0.000010407 -0.000025062 0.000016981 0.000008920 -0.000004794 -0.000013451 0.000003118 -0.000001137 0.000015404 -0.000006860 0.000002298 -0.000007452 -0.000003886 0.000009251 0.000004793 -0.000009726 0.000001028 0.000021168 -0.000017230 -0.000001129 0.000014726 0.000005291 0.000011290 0.000000693 -0.000001091 -0.000004530 -0.000020882 0.000001149 0.000007142 -0.000007822 -0.000005958 -0.000006454 0.000002821 0.000027411 0.000001583 -0.000008309 0.000009277 0.000009947 -0.000006753 0.000003613 -0.000000297 -0.000007722 -0.000011331 0.000001339 0.000011868 0.000000970 -0.000002361 0.000010518 -0.000001171 0.000004321 -0.000019032 -0.000027867 0.000006616 -0.000019764 0.000019641 0.000012219 -0.000007872 -0.000018463 -0.000024284 0.000027258 -0.000002873 -0.000013135 0.000005078 -0.000006973 0.000004906 -0.000005912 -0.000004157 -0.000000357 0.000002559 -0.000005103 -0.000002347 -0.000000526 0.000001599 -0.000006427 0.000009844 0.000006641 -0.000009027 0.000015178 0.000004105 0.000000060 -0.000010009 0.000000578 -0.000001318 0.000002196 0.000001224 -0.000003109 0.000002124 -0.000003215 0.000003060 0.000003459 -0.000004699 0.000003739 0.000003592 0.000001100 0.000006630 0.000003690 -0.000001492 0.000001988 0.000009596 -0.000001646 -0.000000138 0.000002205 -0.000010291 0.000005168 -0.000014358 -0.000014505 -0.000004138 -0.000000673 -0.000003912 0.000000426 -0.000002715 -0.000002014 0.000003454 -0.000007750 0.000003121 0.000003796 -0.000008427 0.000012176 0.000006204 -0.000003596 -0.000001396 0.000000903 -0.000000627 0.000005483 -0.000000110 -0.000002130 0.000001110 0.000003908 -0.000012185 0.000009650 -0.000009877 -0.000001122 0.000002077 0.000003506 -0.000000210 0.000006099 -0.000010633 0.000000860 296.2341999999998 AuxInfo=1/0/N:24,12,23,19,16,21,11,18,14,7,13,9,8,20,17,22,15,10,6,4,3,5,2,1/CRV:3.2,4.2,9.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:50OO1CCCCCCC3C3CCCC3C3CC3CC2C3CC3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s3;s6;s6;s3;s5;s9s10;s10;s11;s15s16;s15;s13;s17;s18;s2s20s21;s19;s23;s4;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s1;s18;s18;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000193596 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,12,23,19,16,21,11,18,14,7,13,9,8,20,17,22,15,10,6,4,3,5,2,1/CRV:3.2,4.2,9.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:50OO1CCCCCCC3C3CCCC3C3CC3CC2C3CC3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s3;s6;s6;s3;s5;s9s10;s10;s11;s15s16;s15;s13;s17;s18;s2s20s21;s19;s23;s4;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s1;s18;s18;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6324.inp" -scrdir="/scratch/" chk=000193596-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000026 0.165321 0.024526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.204041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.9327323120 292 680 292 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,12,23,19,16,21,11,18,14,7,13,9,8,20,17,22,15,10,6,4,3,5,2,1/CRV:3.2,4.2,9.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:50OO1CCCCCCC3C3CCCC3C3CC3CC2C3CC3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s3;s6;s6;s3;s5;s9s10;s10;s11;s15s16;s15;s13;s17;s18;s2s20s21;s19;s23;s4;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s1;s18;s18;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.663447 0.000000 2.498756 8.609984 0.000000 2.883445 7.816500 1.560472 0.000000 1.483491 9.864633 1.577747 2.396444 0.000000 4.283856 6.542918 2.572381 1.538834 3.829239 0.000000 3.237866 9.031636 2.437914 1.545348 2.517700 2.686757 0.000000 2.412444 10.219723 2.462236 2.441164 1.561103 3.901501 1.569800 0.000000 2.965065 7.908113 1.512208 2.494204 2.638185 2.947512 3.786568 3.847412 0.000000 4.530003 5.634035 2.985298 2.504126 4.353159 1.544232 3.972223 4.889826 2.513796 0.000000 5.239408 6.074132 3.960684 2.576011 4.965431 1.541620 3.202741 4.665841 4.403356 2.552419 0.000000 3.869173 9.229955 1.561469 2.605817 2.577292 3.141114 3.028073 3.117929 2.485819 3.714726 4.533542 0.000000 2.477490 11.122625 2.637883 3.843553 1.554656 5.155683 3.853007 2.624306 3.386949 5.549983 6.406446 3.001202 0.000000 3.925757 6.556685 2.515211 2.804286 3.808010 2.565297 4.319784 4.782988 1.373992 1.469244 3.865633 3.357514 4.737926 0.000000 5.744882 4.242222 4.379498 3.759624 5.712425 2.563990 5.145079 6.186500 3.776256 1.395157 2.894146 5.039646 6.925646 2.504932 0.000000 6.582670 4.918017 5.088754 3.914037 6.296735 2.517972 4.670946 6.131121 5.238332 2.915422 1.542058 5.461331 7.665688 4.379982 2.570107 0.000000 6.680349 3.669958 5.297168 4.348584 6.589443 2.953483 5.467897 6.754001 5.005639 2.492023 2.521108 5.833872 7.910150 3.854147 1.470005 1.520798 0.000000 6.543094 3.690929 5.363593 5.024672 6.663621 3.997022 6.499452 7.373553 4.384145 2.574593 4.408863 6.039509 7.731015 3.012151 1.530075 3.938054 2.541241 0.000000 2.951932 12.311901 3.953509 4.912277 2.537809 6.351816 4.629736 3.125796 4.715684 6.817961 7.455836 4.392104 1.473335 6.038579 8.174156 8.818615 9.117643 8.984210 0.000000 7.916653 2.403348 6.649050 5.703940 7.925592 4.336015 6.800410 8.098098 6.242268 3.758388 3.740875 7.189679 9.247763 4.997955 2.493313 2.515858 1.385188 2.873921 10.444701 0.000000 7.577876 2.452958 6.679370 6.127280 7.875806 5.082602 7.528542 8.479291 5.763388 3.826186 5.093011 7.464470 9.037773 4.414022 2.569513 4.416866 2.908592 1.546876 10.210552 2.536125 0.000000 8.427921 1.272248 7.338185 6.563788 8.597176 5.307119 7.813947 8.973831 6.654865 4.364485 4.945051 7.982960 9.853298 5.313206 2.975132 3.895866 2.516027 2.553636 11.048317 1.468790 1.528925 0.000000 3.779533 13.359066 5.125118 5.947401 3.631034 7.435337 5.508304 3.944611 5.885898 7.940133 8.438667 5.588697 2.707114 7.184476 9.276806 9.855512 10.189055 10.086068 1.233830 11.503285 11.254927 12.103753 0.000000 4.982505 14.638272 6.550012 7.259665 5.017636 8.776102 6.702056 5.140792 7.304786 9.310461 9.681897 7.034417 4.178858 8.577879 10.623773 11.140626 11.503954 11.428694 2.705539 12.800634 12.537350 13.394991 1.471765 0.000000 2.412253 7.642052 2.140287 1.109753 2.556039 2.146339 2.142494 2.734964 2.667383 2.666358 2.859595 3.516980 4.080885 2.866583 3.771908 4.208324 4.429222 4.904999 4.974573 5.690154 5.847427 6.405862 5.912473 7.142904 0.000000 4.926678 6.953248 2.785483 2.170541 4.162936 1.113933 2.991850 4.191493 3.273951 2.157764 2.145894 2.746884 5.290762 3.013008 3.083720 2.754203 3.361905 4.452573 6.571655 4.709143 5.645103 5.755129 7.700218 9.080770 3.066648 0.000000 3.719155 9.008178 3.409190 2.214542 3.352901 3.122471 1.103566 2.227726 4.622119 4.434620 3.118006 4.116652 4.737362 4.983531 5.427484 4.634752 5.538243 6.825578 5.315515 6.781126 7.668550 7.842366 6.044415 7.095178 2.424587 3.597128 0.000000 4.185257 9.304727 2.878954 2.204157 3.189158 2.896579 1.107307 2.222893 4.275021 4.325887 3.367688 2.878951 4.277711 4.774535 5.460452 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5.026085 3.505727 1.106018 4.648097 6.516079 4.713168 3.962824 2.186064 3.481482 5.487194 7.477328 4.612139 6.169937 5.912701 8.402384 9.593879 3.310931 2.447710 2.685666 2.851669 5.073623 4.967741 6.117299 0.000000 5.007372 5.999692 4.264632 2.787535 5.042916 2.182484 3.410236 4.744001 4.622551 2.871272 1.108137 5.143974 6.565908 4.075907 3.100108 2.184985 2.788619 4.486691 7.485783 3.844264 4.954469 4.897927 8.386285 9.551784 2.630025 3.073290 3.080465 3.866737 5.618275 5.008019 5.683151 1.785229 0.000000 4.181201 9.946332 2.226193 2.915689 2.749203 3.591822 2.741511 2.766232 3.467724 4.497495 4.761489 1.105082 3.099389 4.341696 5.804715 5.795177 6.412557 6.938283 4.284541 7.784200 8.307383 8.707737 5.385437 6.762404 3.890853 3.126168 3.810229 2.317507 2.563596 3.865141 3.985476 4.615875 5.396541 0.000000 4.204937 9.870094 2.210278 3.560133 2.942714 4.110138 4.013076 3.782313 2.704951 4.408625 5.565805 1.104798 2.809601 3.731687 5.704750 6.416206 6.642107 6.503190 4.222922 7.960710 7.991183 8.632494 5.428444 6.882289 4.336340 3.715116 5.112447 3.903371 3.771932 4.793051 2.803158 5.739510 6.147419 1.788757 0.000000 4.694358 8.542501 2.208765 2.849547 3.535344 2.798155 3.470771 3.963920 2.760469 3.304151 4.162094 1.103414 4.084453 3.198581 4.484729 4.823053 5.184127 5.495284 5.490334 6.498662 6.933486 7.329324 6.689442 8.134772 3.836911 2.102744 4.472430 3.154907 4.133481 5.022071 3.408093 4.333687 4.940795 1.788099 1.772270 0.000000 3.431599 11.433349 2.858649 4.105773 2.184491 5.276916 3.966510 2.887631 3.760469 5.802450 6.554501 2.610098 1.106496 5.080874 7.192778 7.748273 8.106225 8.063927 2.111467 9.469796 9.444045 10.163930 3.236842 4.655962 4.603003 5.180080 4.947527 4.098541 2.575284 3.622210 3.660494 6.557246 6.883080 2.491079 2.278365 3.687111 0.000000 2.755846 10.972876 2.864941 4.261299 2.184723 5.421618 4.617829 3.562901 3.090414 5.510118 6.786539 3.269062 1.111876 4.452213 6.834621 7.928476 7.970450 7.436826 2.119837 9.260096 8.773505 9.718249 3.250168 4.666226 4.414444 5.573498 5.525343 5.073058 3.743086 4.054419 2.581991 7.053586 6.937743 3.677235 2.812820 4.248080 1.774164 0.000000 4.646501 6.313466 3.497948 3.884425 4.684156 3.558212 5.403750 5.788246 2.119544 2.206115 4.735658 4.251292 5.448001 1.095577 2.730802 5.019632 4.194020 2.629022 6.720849 5.124295 4.026351 5.140408 7.846303 9.218996 3.825186 3.961912 6.041845 5.867519 6.564331 6.381666 2.423244 5.663523 4.881212 5.295258 4.429483 4.044864 5.831428 4.970545 0.000000 7.018080 5.396069 5.193922 4.209596 6.509494 2.748581 4.882499 6.342443 5.402025 3.242221 2.168431 5.241272 7.758326 4.615807 3.031190 1.111062 2.158329 4.332832 8.985563 3.063251 4.991123 4.428000 10.068113 11.397078 4.746864 2.516121 5.006076 4.643724 6.884715 7.027140 6.438353 2.503835 3.091698 5.530365 6.160148 4.445984 7.686627 8.023664 5.262004 0.000000 7.372386 4.892557 6.055102 4.759993 7.155777 3.494289 5.320937 6.832977 6.273824 3.951655 2.201130 6.453081 8.575091 5.419846 3.464870 1.104626 2.163209 4.699013 9.654849 2.627972 4.867560 4.068242 10.637990 11.867392 4.962835 3.752065 5.081736 5.307405 7.512607 7.279255 7.345318 2.532205 2.549276 6.689791 7.443871 5.842519 8.671613 8.899183 6.031474 1.778472 0.000000 0.992594 9.510540 2.703739 3.354016 2.033651 4.568892 4.021090 3.291555 2.649375 4.485866 5.649029 4.071617 2.664405 3.610094 5.647597 6.860681 6.747434 6.231270 3.245534 7.932844 7.290878 8.287243 4.102000 5.311829 2.854520 5.209869 4.570114 4.915989 4.112254 3.348176 2.591339 6.102713 5.424235 4.593357 4.222751 4.842077 3.668726 2.520290 4.136636 7.293004 7.711754 0.000000 7.230773 3.846628 5.763318 5.584825 7.177113 4.452353 7.041699 7.925757 4.754657 3.086784 4.962556 6.179953 8.124612 3.424860 2.152577 4.306556 2.983094 1.110717 9.458565 3.202855 2.169763 2.870185 10.609272 11.997761 5.645855 4.650679 7.468186 7.273064 8.686656 8.560571 5.280744 5.975270 5.243025 7.105550 6.551076 5.498098 8.337637 7.780802 2.952059 4.436821 5.097569 6.893106 0.000000 6.049407 4.555190 5.118308 5.008520 6.300569 4.275094 6.540593 7.198490 3.929544 2.745527 4.924732 5.925143 7.260632 2.640145 2.189990 4.747100 3.459164 1.102343 8.468516 3.909424 2.167536 3.489302 9.544441 10.864069 4.769393 4.809899 6.934695 7.023977 8.076093 7.678103 4.346697 6.003946 4.902026 6.897198 6.260482 5.537600 7.687932 6.848297 1.962011 5.171405 5.565374 5.597961 1.774813 0.000000 8.709784 2.635916 7.417710 6.356232 8.669236 4.963941 7.285800 8.681008 7.158735 4.646598 4.101860 7.878971 10.029711 5.970681 3.488236 2.720799 2.156946 3.963650 11.204401 1.097230 3.516238 2.185781 12.244549 13.521831 6.393206 5.251299 7.161956 7.380599 9.451984 9.133021 8.099302 4.783723 4.233462 8.368783 8.710542 7.152076 10.203610 10.122659 6.173023 3.178883 2.404901 8.810244 4.203462 5.006253 0.000000 7.213331 2.956508 6.671416 6.020916 7.699571 5.165256 7.377810 8.266745 5.804388 3.991411 5.076714 7.652645 8.923519 4.542240 2.901869 4.634695 3.244311 2.186740 9.986140 2.977273 1.109546 2.139885 10.958368 12.170457 5.552448 5.908764 7.409667 7.936641 9.254145 8.537572 6.409531 6.153343 4.700421 8.459828 8.219049 7.256688 9.439380 8.692290 4.226040 5.398164 5.003765 6.943501 3.087093 2.469238 3.890889 0.000000 8.347374 2.601872 7.481559 7.073388 8.678748 6.063906 8.518368 9.395617 6.423831 4.714179 6.170816 8.231384 9.747021 5.084925 3.522036 5.457862 3.938413 2.201762 10.928081 3.432593 1.103807 2.156930 11.974739 13.256711 6.786015 6.570135 8.706901 8.948801 10.308338 9.806150 6.891164 7.248976 6.049489 9.134929 8.655523 7.690158 10.163861 9.380506 4.492887 5.948410 5.899874 7.960146 2.471167 2.544593 4.319193 1.781180 0.000000 5.702150 15.277547 7.045948 7.699017 5.537820 9.205323 6.951533 5.414851 7.953728 9.881421 10.056783 7.362962 4.700150 9.238637 11.218681 11.530612 12.018059 12.116438 3.279088 13.340555 13.250262 14.026803 2.139143 1.105723 7.688810 9.426659 7.316706 7.349804 4.969023 5.015423 7.760740 9.852716 9.985689 6.934770 7.239254 8.454483 4.965261 5.327200 9.949550 11.728768 12.224562 6.140550 12.658010 11.618464 14.007181 12.913038 14.012222 0.000000 4.934650 14.541105 6.813438 7.338313 5.242034 8.873731 6.772178 5.266883 7.546713 9.402236 9.657624 7.495458 4.686648 8.738564 10.659496 11.146141 11.495847 11.464697 3.264106 12.750167 12.469102 13.321858 2.133858 1.105704 7.074702 9.296784 7.011686 7.414629 5.185172 4.627140 7.351520 9.582277 9.405749 7.251186 7.463103 8.576430 5.314455 5.186598 9.379212 11.502341 11.809316 5.309968 12.120680 10.897972 13.454071 12.011237 13.203290 1.785882 0.000000 5.621952 15.249098 7.184466 8.032388 5.707655 9.523785 7.607088 6.041950 7.779928 9.933466 10.515340 7.639470 4.692741 9.073299 11.240323 11.938980 12.209415 11.938105 3.272471 13.494691 13.066673 14.009048 2.136940 1.105789 7.898543 9.817829 8.061964 8.135464 5.813805 5.679063 7.369244 10.493744 10.390376 7.456183 7.349697 8.739905 5.167815 4.960101 9.617229 12.184870 12.710238 5.781629 12.476742 11.298442 14.265590 12.710165 13.721182 1.785786 1.785407 0.000000 C22H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,12,23,19,16,21,11,18,14,7,13,9,8,20,17,22,15,10,6,4,3,5,2,1/CRV:3.2,4.2,9.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1/rA:50OO1CCCCCCC3C3CCCC3C3CC3CC2C3CC3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s3;s6;s6;s3;s5;s9s10;s10;s11;s15s16;s15;s13;s17;s18;s2s20s21;s19;s23;s4;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s1;s18;s18;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7035980 0.0984537 0.0935689 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16266 LenP2D= 50938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1002.49302492242 -1002.55947376739 -0.066448844972 -1001.85685763223 0.702616135163 -1002.84497682421 -0.988119191984 -1002.89971902383 -0.054742199616 -1002.93942861026 -0.039709586427 -1002.95466936235 -0.015240752096 -1002.95583731685 -0.001167954497 -1002.95609039267 -0.000253075819 -1002.95610855736 -0.000018164687 -1002.95611561352 -0.000007056160 -1002.95642454353 -0.000308930011 -1002.95643071782 -0.000006174289 -1002.95642070216 0.000010015659 -1002.95643494225 -0.000014240098 -1002.95643544729 -0.000000505036 -1002.95643546153 -0.000000014235 -1002.95643546253 -0.000000001003 -1002.95643546265 -0.000000000123 -1002.95643546266 -0.000000000010 -1002.95643546271 -0.000000000048 -1002.95643546 21 9.976828807298e+02 -6.360122845600e+03 2.345550797096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.79D+03 3.86D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 6.95D+02 3.95D+00. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.14D+00 9.62D-02. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 9.63D-04 1.60D-03. 83 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 7.02D-08 1.74D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 7.81D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.90D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 688 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.140 -0.602 202.493 -16.602 -2.445 167.181 922.983 22.769 347.575 -79.414 -5.089 314.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10173.800S 2017-10-22T11:01:10.000+02:00 -18.75850 -18.73441 -9.97071 -9.96672 -9.93236 -9.92779 -9.92487 -9.92469 -9.92418 -9.91953 -9.91661 -9.91504 -9.91302 -9.91027 -9.90813 -9.90280 -9.90094 -9.90062 -9.90037 -9.90011 -9.89912 -9.89614 -9.89570 -9.89349 -0.92950 -0.92516 -0.80381 -0.78022 -0.74014 -0.73176 -0.71495 -0.70255 -0.68852 -0.67659 -0.66056 -0.65169 -0.62155 -0.61063 -0.59212 -0.57867 -0.56413 -0.55108 -0.52118 -0.50306 -0.49114 -0.47821 -0.46468 -0.45188 -0.44353 -0.42721 -0.42423 -0.41669 -0.41450 -0.40720 -0.40050 -0.38991 -0.38446 -0.38159 -0.37780 -0.37683 -0.37439 -0.36848 -0.36353 -0.35999 -0.35507 -0.35291 -0.34847 -0.34318 -0.33175 -0.32562 -0.32071 -0.31463 -0.30933 -0.30734 -0.30059 -0.29693 -0.28354 -0.27883 -0.27405 -0.26259 -0.25800 -0.24741 -0.22612 -0.21546 -0.21227 -0.19290 -0.18285 -0.10599 -0.04778 0.00888 0.02152 0.02688 0.03824 0.04612 0.06869 0.07896 0.08257 0.08425 0.08957 0.09318 0.10012 0.10446 0.10811 0.11188 0.11513 0.12028 0.12276 0.13016 0.13157 0.13663 0.14275 0.14625 0.14806 0.14976 0.15625 0.15961 0.16474 0.16807 0.17303 0.17564 0.17679 0.17820 0.18306 0.18559 0.19190 0.19392 0.19829 0.20426 0.20498 0.20970 0.21285 0.21679 0.22621 0.22966 0.23622 0.23869 0.24319 0.24731 0.25214 0.25687 0.25929 0.26609 0.27151 0.27627 0.28771 0.29290 0.29632 0.30178 0.30582 0.31084 0.31501 0.32600 0.32877 0.33006 0.33451 0.34314 0.34811 0.35306 0.35442 0.36005 0.37007 0.37254 0.37458 0.37872 0.38973 0.39491 0.40040 0.40237 0.41126 0.41721 0.42569 0.42866 0.43890 0.44235 0.44517 0.45858 0.46377 0.46809 0.47131 0.47375 0.48851 0.48963 0.50157 0.50704 0.51381 0.52329 0.52902 0.54163 0.54616 0.55102 0.55898 0.56261 0.57449 0.57989 0.58930 0.59371 0.60620 0.61520 0.63380 0.64782 0.65357 0.66532 0.68618 0.69331 0.70235 0.70608 0.73038 0.76596 0.77330 0.79008 0.80396 0.81257 0.83790 0.84701 0.86415 0.87089 0.88143 0.88559 0.89559 0.90546 0.92430 0.92783 0.93417 0.94967 0.95592 0.96197 0.96872 0.98279 0.98691 0.99528 0.99874 1.01795 1.02844 1.04419 1.04664 1.07001 1.07364 1.08525 1.09771 1.11002 1.12346 1.13446 1.13645 1.14472 1.17673 1.18816 1.19796 1.20770 1.21360 1.22996 1.24138 1.25297 1.25867 1.27630 1.28503 1.30204 1.32125 1.33813 1.35940 1.38230 1.40979 1.44153 1.44655 1.48331 1.53096 1.62835 1.69205 1.80528 22.34073 22.41165 22.47689 22.52645 22.54415 22.59742 22.60338 22.60433 22.61482 22.62757 22.63899 22.66100 22.66881 22.68155 22.68736 22.70610 22.73191 22.73870 22.74544 22.76486 22.82049 22.85603 41.56627 41.57816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440316 -0.233523 0.244444 -0.121480 0.266221 -0.239242 -0.546515 -0.507914 -0.318817 0.272140 -0.486828 -0.817835 -0.651495 -0.370982 0.092705 -0.604647 0.391593 -0.542613 0.088764 -0.526472 -0.525766 0.158502 -0.064267 -0.751316 0.284680 0.236115 0.218504 0.222250 0.229068 0.247512 0.234435 0.223928 0.223360 0.236796 0.228086 0.235991 0.252407 0.230730 0.210981 0.222672 0.237048 0.333164 0.233717 0.217394 0.255037 0.232701 0.244816 0.245742 0.252258 0.246269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.107152 -0.233523 0.244444 0.163200 0.266221 -0.003127 -0.105761 -0.031334 -0.084382 0.272140 -0.039540 -0.116963 -0.168359 -0.160001 0.092705 -0.144927 0.391593 -0.091502 0.088764 -0.271435 -0.048248 0.158502 -0.064267 -0.007048 0.00000 -2.33324089e+00 1.60781716e-01 8.99314194e-01 4.43139669e+02 -6.02280411e-01 2.02493167e+02 -1.66020977e+01 -2.44491349e+00 1.67180724e+02 -4.2313 -0.0011 -0.0008 0.0000 4.0203 9.4827 20.3733 24.4690 33.2201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9153 24.4305 33.1813 50.2020 58.3043 80.3406 112.5668 130.1753 143.6828 155.3247 187.7688 190.4160 196.9447 200.4118 225.1614 244.5187 260.5264 272.1381 276.1818 285.8628 302.8759 340.0322 349.1057 363.6852 375.3485 386.7669 392.6240 414.9842 422.4567 428.5390 443.6232 487.1717 512.0869 524.9215 545.4482 558.7219 584.9453 601.3578 638.2422 643.4400 675.0383 686.9249 718.1775 761.2469 773.3743 779.8664 783.0243 799.4143 835.3643 860.1791 868.3255 870.2216 882.5192 903.2751 930.7885 956.1181 966.2984 972.9360 983.4469 1006.0966 1011.5595 1019.9162 1022.4460 1029.9088 1032.7073 1035.6978 1048.4034 1065.0041 1094.1049 1110.7514 1110.9649 1131.6164 1150.1258 1155.6801 1167.6757 1173.2257 1176.8591 1184.2200 1195.2838 1197.7946 1210.7879 1222.7243 1239.3836 1240.7219 1254.8278 1267.6380 1276.1843 1279.8037 1289.0397 1298.7732 1310.0676 1317.5760 1322.9444 1327.9004 1334.2597 1348.4428 1353.6486 1378.2716 1384.0711 1392.1266 1401.6366 1403.2141 1445.0560 1449.3000 1454.5350 1457.3968 1457.7974 1463.1034 1463.7086 1468.0652 1470.0733 1484.5343 1491.6214 1546.4093 1571.1742 1580.8703 1601.3239 2291.5687 2916.7521 2944.9925 2956.9993 2961.9171 2973.6726 2978.4589 2980.9633 2981.7373 2984.8538 2992.6479 3016.4764 3025.6891 3045.1978 3049.3565 3059.3578 3061.1230 3061.8356 3063.8913 3070.8118 3072.8195 3078.9142 3081.3097 3094.0876 3127.4501 3139.9921 3535.4901 4.5204 1.0535 4.3237 4.2950 3.4623 4.0303 3.2742 3.6978 2.9575 3.2999 2.9624 4.4425 2.7049 2.3598 2.3883 2.2388 1.7052 2.9934 1.4616 2.0259 2.4798 2.7723 4.2185 4.1317 3.2417 2.8352 4.8894 3.4774 3.6574 3.5357 4.0792 3.8252 3.8790 2.9182 3.2836 3.5223 3.5974 2.7095 3.6078 3.1820 4.2636 3.2749 2.8205 4.3867 2.0891 2.2592 2.7155 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0.8096 0.9810 0.6639 0.9711 0.8860 1.0767 1.0137 0.7307 1.0289 0.9457 0.9067 0.7730 1.4846 1.3912 1.5111 1.3037 1.3617 1.2712 0.9378 0.8938 1.2370 1.5524 1.6333 1.8537 2.0020 1.4043 1.3856 1.2464 1.0026 1.4742 2.2112 1.3063 1.8799 1.2523 1.4112 1.2269 1.5911 1.2602 1.3406 1.3201 1.3642 1.5051 1.7300 1.4079 1.3610 1.8580 1.6730 1.4972 1.6653 1.6710 1.6515 1.6246 1.5426 1.4414 4.2012 1.4290 1.9357 1.3363 1.3407 1.3608 1.3662 1.3464 1.3138 1.3150 1.3902 1.3522 1.3919 1.4090 12.3144 11.7470 11.1015 11.2428 36.0133 5.4112 5.4387 5.4951 5.5269 5.3922 5.5906 5.5711 5.4649 5.5743 5.6349 5.8523 5.7388 5.9757 6.0412 6.0604 6.0646 6.0675 6.0344 6.0911 6.1137 6.0750 6.1461 6.2164 6.2879 6.3437 7.8461 1.0326 0.0648 0.7032 2.7259 0.4666 0.1614 1.0687 3.8950 3.1900 1.1346 3.5052 0.6048 2.8805 15.7214 2.5774 38.6975 16.9588 3.3110 165.0934 30.7542 53.1022 13.1995 22.6495 0.0462 10.2624 10.1813 7.1209 3.2310 0.1997 2.8284 4.0560 4.1758 2.4226 3.6465 5.9643 1.5445 2.1606 0.4665 1.4817 1.5948 29.8059 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