Gaussian 09 GINC-KIMIK2019 CBGUSER 000125697 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.32959999999974 0 1 AuxInfo=1/0/N:26,24,25,23,21,20,17,13,22,15,14,19,12,18,11,16,10,9,7,8,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,14.3,16.3,21.1,22.1,23.1,24.1/rA:53SSO1O1O1O1NNNCCCCCCC3CC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s2;s7;s8;s10s11;s11;s7s13;s7;s10;s15;s16s17;s8;s16;s18;s9s19;s20;s1;s21s23;s2;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s22;s22;s23;s24;s24;s24;s25;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9998.inp" -scrdir="/scratch/" chk=000125697.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000125697 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 32 32 16 16 16 16 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 2 2 2 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 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 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 R54 R55 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 26 3 4 8 24 5 6 9 26 10 14 15 11 19 22 50 12 16 27 12 13 28 29 30 14 31 32 33 34 17 35 36 18 20 18 37 38 21 22 39 40 23 41 25 42 43 44 25 45 46 47 48 49 51 52 53 1.4507 1.4508 1.7183 1.7803 1.4498 1.4503 1.7252 1.7782 1.4862 1.4685 1.465 1.4823 1.4846 1.4376 1.0285 1.5465 1.5289 1.1003 1.53 1.5235 1.0935 1.095 1.0962 1.5267 1.096 1.0932 1.097 1.0979 1.5267 1.0982 1.097 1.4091 1.405 1.5054 1.0967 1.0976 1.4034 1.5216 1.0921 1.0966 1.3966 1.0861 1.3922 1.0872 1.0956 1.0932 1.3903 1.0862 1.0896 1.093 1.0917 1.0858 1.0927 1.0908 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 3 3 3 4 4 8 5 5 5 6 6 9 10 10 14 1 1 11 2 2 22 7 7 7 12 12 16 8 8 8 12 12 13 10 10 10 11 11 29 11 11 11 14 14 31 7 7 7 13 13 33 7 7 7 17 17 35 10 10 18 15 15 15 18 18 37 16 16 17 8 8 8 22 22 39 16 16 23 18 18 25 9 9 9 19 19 43 20 20 25 1 1 1 46 46 47 21 21 23 2 2 2 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 4 8 24 8 24 24 6 9 26 9 26 26 14 15 15 11 19 19 22 50 50 12 16 27 16 27 27 12 13 28 13 28 28 11 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 17 35 36 35 36 36 18 20 20 18 37 38 37 38 38 17 21 21 22 39 40 39 40 40 23 41 41 25 42 42 19 43 44 43 44 44 25 45 45 46 47 48 47 48 48 23 49 49 51 52 53 52 53 53 120.2166 109.3894 107.4344 109.4345 107.4355 101.2148 120.7721 109.0943 107.9122 109.5515 107.372 100.1344 111.5436 110.8878 110.6941 117.9527 117.8621 112.2128 120.256 115.186 114.0761 108.0332 112.7407 108.9232 112.585 108.5774 105.8524 109.4461 109.612 110.6782 110.9912 107.3096 108.7817 111.5251 107.7021 111.1841 112.4748 107.7513 106.1027 110.8857 110.1193 114.6999 108.4605 106.8585 105.507 110.5045 110.076 110.9848 107.9347 110.1291 107.1067 108.9954 111.0653 110.8151 110.8173 107.8591 107.2358 120.2465 121.3313 118.2809 112.3364 108.6545 109.8471 109.8828 108.3026 107.7133 120.6522 120.2038 119.1202 110.3403 114.169 109.5025 106.3832 110.0148 106.2944 121.0611 121.0039 117.9327 120.5022 120.2574 119.2386 111.2245 108.9856 110.5526 108.9789 109.7909 107.2054 120.1224 119.8897 119.9875 110.3905 107.5054 108.9612 108.9584 111.5806 109.3519 119.7444 120.1107 120.1422 107.7471 109.7533 108.996 109.4038 109.5749 111.2939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 4 4 24 24 3 3 3 4 4 4 8 8 8 5 5 6 6 26 26 5 5 5 6 6 6 9 9 9 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 19 19 19 1 1 1 11 11 11 2 2 2 50 50 50 7 7 7 16 16 16 27 27 27 7 7 12 12 27 27 8 8 8 13 13 13 28 28 28 8 8 8 12 12 12 28 28 28 11 11 11 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 10 10 20 20 10 10 18 18 15 15 37 37 38 38 16 16 17 17 8 8 8 39 39 39 40 40 40 16 16 41 41 18 18 42 42 20 20 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 19 19 19 19 19 19 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 11 19 11 19 11 19 46 47 48 46 47 48 46 47 48 22 50 22 50 22 50 51 52 53 51 52 53 51 52 53 12 16 27 12 16 27 13 33 34 13 33 34 17 35 36 17 35 36 12 13 28 12 13 28 22 39 40 22 39 40 19 43 44 19 43 44 11 29 30 11 29 30 11 29 30 18 20 18 20 18 20 10 29 30 10 29 30 10 29 30 14 31 32 14 31 32 14 31 32 7 33 34 7 33 34 7 33 34 18 37 38 18 37 38 18 37 38 17 21 17 21 23 41 23 41 16 21 16 21 16 21 25 42 25 42 9 43 44 9 43 44 9 43 44 25 45 25 45 23 49 23 49 21 49 21 49 53.172 -86.7005 -173.2023 46.9251 -60.0063 160.1212 -42.7158 76.0133 -165.5778 -173.3732 -54.6441 63.7648 71.9303 -169.3406 -50.9318 -58.1359 159.0939 167.6393 24.869 54.9743 -87.796 -70.1298 48.9195 171.0399 61.5145 -179.4362 -57.3157 175.853 -65.0977 57.0227 61.7542 -173.1886 -56.0076 -174.3762 -49.3189 67.862 -62.3439 178.5317 60.1327 173.6771 54.5527 -63.8463 67.5136 -54.8549 -173.9411 -168.1324 69.4991 -49.587 148.8878 -89.1679 30.8198 -69.0971 52.8473 172.835 -88.394 151.8648 32.8399 129.5534 9.8122 -109.2126 148.1258 -91.7039 25.8817 -68.7199 51.4504 169.0359 -56.8187 67.0473 -177.1072 178.0316 -58.1025 57.7431 61.1651 -174.9689 -59.1234 16.6428 -167.7524 139.1825 -45.2126 -102.3408 73.2641 174.1486 53.024 -63.5658 53.0359 -68.0886 175.3216 -65.7007 173.1748 56.585 -172.8231 67.1287 -51.6806 -51.8082 -171.8564 69.3343 66.0373 -54.0109 -172.8202 56.16 176.574 -66.8159 177.1923 -62.3938 54.2164 -69.4995 50.9145 167.5246 -51.2545 -173.0428 69.3596 71.2633 -50.525 -168.1225 -171.6363 66.5754 -51.0221 -2.5557 179.2359 -178.2928 3.4987 -178.6004 0.8289 -2.9117 176.5176 19.6929 -162.0795 140.7786 -40.9937 -101.8082 76.4194 -2.0134 178.4744 179.7509 0.2386 -61.2089 178.6168 61.475 63.1326 -57.0417 -174.1834 177.8623 57.688 -59.4537 0.793 -179.4642 -178.6533 1.0894 -0.1697 -179.575 179.3474 -0.0578 0.7835 -179.8115 -178.959 0.4461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23871 NPrTT= 117995 LenC2= 20208 LenP2D= 60408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.49D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00538 0.00568 0.00598 0.00646 0.00656 0.00723 0.00834 0.00971 0.01169 0.01193 0.01276 0.01551 0.01647 0.01753 0.01834 0.02089 0.02106 0.02115 0.02173 0.02178 0.02205 0.02267 0.02591 0.02987 0.03249 0.03454 0.04088 0.04230 0.04477 0.04513 0.04932 0.05034 0.05193 0.05223 0.05344 0.05443 0.05612 0.05685 0.05990 0.06126 0.06177 0.06214 0.06329 0.06446 0.06586 0.06607 0.06794 0.07584 0.07705 0.07935 0.07957 0.08171 0.08486 0.08901 0.09030 0.09138 0.09157 0.09211 0.09368 0.09493 0.09922 0.10124 0.11248 0.11607 0.11748 0.11849 0.12499 0.12920 0.14000 0.14772 0.15080 0.15460 0.15652 0.15871 0.15999 0.16000 0.16000 0.16010 0.16044 0.16106 0.16160 0.16363 0.16954 0.17473 0.17536 0.19489 0.19967 0.20336 0.21606 0.21998 0.22045 0.22606 0.22997 0.24679 0.24813 0.25372 0.26590 0.26752 0.27229 0.27857 0.28466 0.28900 0.29192 0.29723 0.30223 0.30347 0.30919 0.32186 0.33297 0.33704 0.33821 0.33896 0.33950 0.33970 0.34017 0.34019 0.34050 0.34092 0.34181 0.34201 0.34257 0.34334 0.34451 0.34456 0.34477 0.34496 0.34564 0.34626 0.34648 0.34753 0.34830 0.34848 0.35001 0.35142 0.35263 0.35277 0.35307 0.36774 0.39550 0.40141 0.41470 0.41830 0.43832 0.44463 0.45804 0.46309 0.46951 0.51379 0.88437 0.93799 0.95292 0.97522 RFO step: Lambda=-6.36393387D-07. 1 2 3 0.00138845 0.00000161 0.00000000 0.00000109 0.00000039 0.00000039 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 R54 R55 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 A105 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 3.09029 3.09056 3.69605 3.58169 3.08827 3.08581 3.58671 3.58285 2.80873 2.80020 2.79683 2.83825 2.81161 2.81484 1.96666 2.92971 2.89960 2.12988 2.92289 2.92502 2.09647 2.09608 2.08340 2.91727 2.08769 2.09092 2.08882 2.11982 2.90533 2.11661 2.08902 2.68802 2.68327 2.87598 2.09207 2.09327 2.67937 2.91771 2.08963 2.09920 2.66529 2.07165 2.66495 2.07395 2.09375 2.09179 2.67294 2.07068 2.07623 2.07741 2.08156 2.07091 2.07660 2.07340 2.07493 2.09657 1.93239 1.87524 1.86015 1.90471 1.76655 2.11467 1.88338 1.86199 1.95627 1.87179 1.73493 1.94323 1.96311 1.98346 1.91186 1.89994 2.05529 1.97896 1.80254 1.95948 1.89846 1.96083 1.91369 1.95257 1.86462 1.87090 1.87590 2.04925 1.84468 1.93495 1.87763 1.87297 1.93185 1.87039 1.93676 1.92752 1.89484 1.90249 1.90475 1.91702 1.93335 1.91413 1.89059 1.90377 1.93736 1.89081 1.94651 1.91310 1.90303 1.87171 1.90139 1.95553 1.89033 1.91889 1.92330 1.87415 2.11815 2.08633 2.07807 1.93862 1.92522 1.89071 1.92102 1.91437 1.87245 2.10209 2.08289 2.09815 1.94102 1.90162 1.94392 1.92324 1.87787 1.87506 2.11395 2.09476 2.07447 2.11707 2.07486 2.09122 2.01175 1.85464 1.89008 1.90832 1.92180 1.87137 2.09127 2.09196 2.09995 1.84149 1.83538 1.86193 1.96201 1.95372 1.99517 2.08302 2.09886 2.10125 1.84453 1.85223 1.85874 1.96880 1.96529 1.96268 0.10161 -2.16824 2.40993 0.14008 -1.88258 2.13076 -0.81214 1.26522 -2.89267 -3.11154 -1.03418 1.09111 1.21463 -2.99120 -0.86590 0.33514 2.46016 -2.03661 0.08842 2.27351 -1.88466 -1.14820 0.94646 3.04116 1.14164 -3.04688 -0.95218 -3.10345 -1.00879 1.08591 1.07307 -3.03865 -0.96019 -2.96084 -0.78937 1.28909 -1.08908 3.09277 1.03678 2.95570 0.85436 -1.20163 1.17579 -0.95129 -3.01528 -2.87924 1.27687 -0.78712 2.74902 -1.33976 0.74764 -1.35149 0.84292 2.93032 -1.74971 2.41018 0.34485 2.34492 0.22163 -1.84371 1.68083 -2.48574 -0.48009 -0.35393 1.76268 -2.51486 -1.00422 1.09864 -3.10925 3.10263 -1.07770 0.99759 1.06025 -3.12008 -1.04478 0.20517 -2.97506 2.34641 -0.83382 -1.89818 1.20477 -3.06478 1.14993 -0.93499 0.95751 -1.11096 3.08731 -1.08548 3.12923 1.04432 -3.10019 1.08403 -1.02018 -0.93523 -3.03420 1.14478 1.11062 -0.98835 -3.09256 0.99569 3.08376 -1.15537 3.09643 -1.09869 0.94537 -1.11070 0.97737 3.02143 -0.92404 -3.05896 1.17958 1.22511 -0.90981 -2.95446 -2.99562 1.15265 -0.89200 -0.01238 3.11729 -3.11551 0.01416 -3.11720 0.01988 -0.01336 3.12373 0.37074 -2.75882 2.50809 -0.62147 -1.71883 1.43479 -0.00384 -3.13674 3.12586 -0.00704 -1.04942 -3.13669 1.09471 1.06123 -1.02605 -3.07783 3.10049 1.01321 -1.03857 0.00193 3.13800 -3.13521 0.00086 -0.00762 -3.13738 3.12519 -0.00456 0.00856 3.13830 -3.12747 0.00226 0.00011 -0.00005 0.00007 -0.00006 0.00010 0.00024 -0.00011 -0.00017 0.00003 0.00004 0.00003 -0.00003 0.00013 0.00021 -0.00005 -0.00002 -0.00005 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 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0.00005 0.00009 0.00029 0.00059 -0.00017 -0.00064 -0.00023 -0.00043 0.00098 0.00020 -0.00071 0.00026 -0.00024 -0.00008 -0.00011 -0.00027 -0.00034 0.00036 -0.00004 0.00005 -0.00069 -0.00047 -0.00009 -0.00002 0.00001 -0.00001 0.00004 0.00007 0.00013 0.00002 -0.00035 0.00028 -0.00024 0.00010 -0.00003 -0.00024 0.00001 -0.00006 -0.00008 0.00039 -0.00002 0.00001 0.00004 -0.00005 0.00004 -0.00002 0.00006 -0.00011 -0.00008 0.00003 0.00008 0.00002 0.00001 -0.00011 -0.00002 0.00008 0.00000 0.00003 -0.00002 -0.00002 0.00005 0.00013 -0.00003 0.00002 -0.00003 -0.00005 -0.00005 0.00005 -0.00002 -0.00002 -0.00037 0.00055 -0.00037 -0.00007 -0.00009 0.00036 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00062 -0.00012 0.00006 0.00054 -0.00018 0.00039 -0.00001 -0.00003 0.00004 0.00022 0.00030 -0.00035 0.00016 0.00008 -0.00038 0.00002 -0.00002 -0.00001 0.00046 0.00003 -0.00030 0.00021 -0.00004 -0.00034 0.00047 0.00051 0.00067 0.00070 -0.00019 -0.00016 0.00220 0.00263 0.00217 0.00212 0.00255 0.00209 0.00264 0.00307 0.00261 -0.00341 -0.00441 -0.00308 -0.00408 -0.00299 -0.00399 0.00095 0.00143 0.00091 0.00072 0.00120 0.00068 -0.00008 0.00041 -0.00012 0.00024 0.00015 0.00024 -0.00029 -0.00039 -0.00030 -0.00020 -0.00020 -0.00011 0.00026 0.00025 0.00035 -0.00001 -0.00005 -0.00001 -0.00045 -0.00049 -0.00046 -0.00026 0.00024 0.00011 -0.00010 0.00041 0.00028 -0.00086 -0.00091 -0.00147 -0.00067 -0.00072 -0.00129 0.00152 0.00173 0.00215 0.00269 0.00290 0.00333 0.00005 -0.00018 0.00016 0.00015 -0.00009 0.00025 0.00004 -0.00019 0.00015 0.00040 0.00044 0.00026 0.00030 0.00034 0.00039 0.00007 0.00041 0.00002 -0.00025 0.00009 -0.00030 -0.00038 -0.00004 -0.00044 -0.00006 0.00000 0.00000 0.00038 0.00044 0.00044 0.00030 0.00037 0.00037 -0.00019 -0.00027 -0.00018 -0.00022 -0.00030 -0.00022 -0.00025 -0.00033 -0.00025 0.00034 0.00031 0.00037 0.00026 0.00023 0.00029 0.00036 0.00032 0.00039 0.00002 0.00005 -0.00002 0.00001 -0.00003 -0.00008 0.00001 -0.00004 -0.00036 -0.00039 -0.00033 -0.00035 -0.00044 -0.00046 0.00000 0.00004 0.00002 0.00007 -0.00058 -0.00041 -0.00110 -0.00017 0.00000 -0.00070 0.00017 0.00035 -0.00035 -0.00003 0.00003 0.00002 0.00008 -0.00002 0.00000 -0.00006 -0.00004 0.00003 0.00001 -0.00003 -0.00005 3.09058 3.09063 3.69619 3.58153 3.08861 3.08605 3.58598 3.58223 2.80886 2.80031 2.79697 2.83835 2.81202 2.81584 1.96669 2.92966 2.89949 2.12982 2.92304 2.92485 2.09644 2.09610 2.08346 2.91721 2.08769 2.09087 2.08882 2.11977 2.90523 2.11656 2.08901 2.68796 2.68320 2.87596 2.09207 2.09326 2.67933 2.91762 2.08954 2.09914 2.66526 2.07165 2.66489 2.07393 2.09358 2.09173 2.67289 2.07065 2.07621 2.07737 2.08165 2.07089 2.07652 2.07343 2.07498 2.09666 1.93268 1.87582 1.85998 1.90407 1.76632 2.11424 1.88436 1.86220 1.95556 1.87205 1.73468 1.94315 1.96300 1.98319 1.91151 1.90031 2.05525 1.97900 1.80185 1.95901 1.89837 1.96081 1.91370 1.95256 1.86467 1.87097 1.87603 2.04927 1.84433 1.93523 1.87739 1.87306 1.93182 1.87015 1.93677 1.92746 1.89476 1.90288 1.90473 1.91702 1.93339 1.91409 1.89063 1.90375 1.93742 1.89070 1.94643 1.91313 1.90311 1.87172 1.90140 1.95542 1.89031 1.91897 1.92330 1.87419 2.11813 2.08631 2.07811 1.93875 1.92519 1.89073 1.92100 1.91432 1.87240 2.10214 2.08287 2.09812 1.94065 1.90218 1.94355 1.92318 1.87778 1.87542 2.11392 2.09477 2.07449 2.11706 2.07485 2.09124 2.01113 1.85453 1.89014 1.90886 1.92162 1.87177 2.09126 2.09192 2.09999 1.84171 1.83568 1.86158 1.96217 1.95380 1.99480 2.08304 2.09884 2.10124 1.84499 1.85226 1.85844 1.96901 1.96525 1.96234 0.10208 -2.16773 2.41060 0.14078 -1.88277 2.13060 -0.80994 1.26784 -2.89050 -3.10942 -1.03164 1.09320 1.21727 -2.98813 -0.86329 0.33173 2.45575 -2.03968 0.08434 2.27052 -1.88865 -1.14726 0.94789 3.04207 1.14236 -3.04568 -0.95150 -3.10353 -1.00838 1.08580 1.07331 -3.03850 -0.95995 -2.96113 -0.78976 1.28880 -1.08928 3.09256 1.03667 2.95595 0.85461 -1.20128 1.17578 -0.95134 -3.01529 -2.87969 1.27637 -0.78758 2.74875 -1.33951 0.74775 -1.35159 0.84333 2.93060 -1.75056 2.40928 0.34337 2.34425 0.22091 -1.84500 1.68235 -2.48401 -0.47795 -0.35124 1.76559 -2.51153 -1.00417 1.09846 -3.10909 3.10277 -1.07779 0.99785 1.06029 -3.12027 -1.04464 0.20557 -2.97462 2.34666 -0.83352 -1.89784 1.20516 -3.06471 1.15034 -0.93497 0.95726 -1.11087 3.08700 -1.08586 3.12919 1.04388 -3.10026 1.08403 -1.02018 -0.93486 -3.03376 1.14522 1.11092 -0.98798 -3.09219 0.99550 3.08349 -1.15555 3.09621 -1.09899 0.94515 -1.11095 0.97704 3.02118 -0.92370 -3.05865 1.17995 1.22537 -0.90958 -2.95417 -2.99526 1.15297 -0.89161 -0.01236 3.11734 -3.11553 0.01416 -3.11724 0.01980 -0.01335 3.12369 0.37038 -2.75921 2.50777 -0.62183 -1.71927 1.43432 -0.00385 -3.13670 3.12588 -0.00698 -1.05000 -3.13710 1.09361 1.06106 -1.02604 -3.07852 3.10066 1.01356 -1.03892 0.00191 3.13803 -3.13518 0.00094 -0.00764 -3.13738 3.12513 -0.00460 0.00859 3.13831 -3.12750 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000032 0.007594 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.331389e-07 Optimization completed. -- 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 R54 R55 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 26 3 4 8 24 5 6 9 26 10 14 15 11 19 22 50 12 16 27 12 13 28 29 30 14 31 32 33 34 17 35 36 18 20 18 37 38 21 22 39 40 23 41 25 42 43 44 25 45 46 47 48 49 51 52 53 1.6353 1.6355 1.9559 1.8953 1.6342 1.6329 1.898 1.896 1.4863 1.4818 1.48 1.5019 1.4878 1.4896 1.0407 1.5503 1.5344 1.1271 1.5467 1.5479 1.1094 1.1092 1.1025 1.5438 1.1048 1.1065 1.1054 1.1218 1.5374 1.1201 1.1055 1.4224 1.4199 1.5219 1.1071 1.1077 1.4179 1.544 1.1058 1.1108 1.4104 1.0963 1.4102 1.0975 1.108 1.1069 1.4145 1.0958 1.0987 1.0993 1.1015 1.0959 1.0989 1.0972 1.098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 3 3 3 4 4 8 5 5 5 6 6 9 10 10 14 1 1 11 2 2 22 7 7 7 12 12 16 8 8 8 12 12 13 10 10 10 11 11 29 11 11 11 14 14 31 7 7 7 13 13 33 7 7 7 17 17 35 10 10 18 15 15 15 18 18 37 16 16 17 8 8 8 22 22 39 16 16 23 18 18 25 9 9 9 19 19 43 20 20 25 1 1 1 46 46 47 21 21 23 2 2 2 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 4 8 24 8 24 24 6 9 26 9 26 26 14 15 15 11 19 19 22 50 50 12 16 27 16 27 27 12 13 28 13 28 28 11 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 17 35 36 35 36 36 18 20 20 18 37 38 37 38 38 17 21 21 22 39 40 39 40 40 23 41 41 25 42 42 19 43 44 43 44 44 25 45 45 46 47 48 47 48 48 23 49 49 51 52 53 52 53 53 120.1246 110.7176 107.4431 106.579 109.1319 101.2158 121.1619 107.9099 106.6842 112.0862 107.2457 99.4041 111.3387 112.478 113.644 109.5414 108.8587 117.7592 113.3859 103.2782 112.27 108.774 112.3474 109.6462 111.8739 106.8351 107.1947 107.481 117.4134 105.6921 110.8643 107.5801 107.3132 110.6867 107.1655 110.968 110.4387 108.5661 109.0044 109.1341 109.8369 110.773 109.6717 108.3228 109.0778 111.0025 108.3352 111.5268 109.6125 109.0354 107.241 108.9415 112.0433 108.308 109.9444 110.1968 107.3811 121.3613 119.5379 119.0644 111.0746 110.3069 108.3298 110.0666 109.6855 107.2834 120.4408 119.3408 120.2149 111.2123 108.955 111.3787 110.1937 107.5942 107.4332 121.1203 120.0209 118.8583 121.2991 118.8807 119.8183 115.2647 106.2633 108.2937 109.3386 110.1109 107.2217 119.8209 119.8602 120.3181 105.5096 105.1595 106.6805 112.4149 111.9401 114.315 119.348 120.2557 120.3928 105.6839 106.1249 106.4981 112.804 112.6026 112.4531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 24 24 3 3 3 4 4 4 8 8 8 5 5 6 6 26 26 5 5 5 6 6 6 9 9 9 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 19 19 19 1 1 1 11 11 11 2 2 2 50 50 50 7 7 7 16 16 16 27 27 27 7 7 12 12 27 27 8 8 8 13 13 13 28 28 28 8 8 8 12 12 12 28 28 28 11 11 11 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 10 10 20 20 10 10 18 18 15 15 37 37 38 38 16 16 17 17 8 8 8 39 39 39 40 40 40 16 16 41 41 18 18 42 42 20 20 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 19 19 19 19 19 19 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 11 19 11 19 11 19 46 47 48 46 47 48 46 47 48 22 50 22 50 22 50 51 52 53 51 52 53 51 52 53 12 16 27 12 16 27 13 33 34 13 33 34 17 35 36 17 35 36 12 13 28 12 13 28 22 39 40 22 39 40 19 43 44 19 43 44 11 29 30 11 29 30 11 29 30 18 20 18 20 18 20 10 29 30 10 29 30 10 29 30 14 31 32 14 31 32 14 31 32 7 33 34 7 33 34 7 33 34 18 37 38 18 37 38 18 37 38 17 21 17 21 23 41 23 41 16 21 16 21 16 21 25 42 25 42 9 43 44 9 43 44 9 43 44 25 45 25 45 23 49 23 49 21 49 21 5.8219 -124.231 138.0787 8.0258 -107.8638 122.0833 -46.5323 72.4915 -165.7378 -178.2782 -59.2544 62.5163 69.5932 -171.383 -49.6123 19.202 140.9567 -116.6889 5.0658 130.2625 -107.9828 -65.7873 54.228 174.2456 65.4111 -174.5736 -54.556 -177.8146 -57.7993 62.2183 61.4823 -174.1018 -55.0146 -169.6435 -45.2276 73.8596 -62.3996 177.2025 59.4031 169.3489 48.951 -68.8485 67.3678 -54.5051 -172.763 -164.968 73.1591 -45.0988 157.507 -76.7624 42.8365 -77.4345 48.296 167.8949 -100.2509 138.0934 19.7583 134.354 12.6983 -105.6369 96.3046 -142.4223 -27.5074 -20.2789 100.9943 -144.0909 -57.5374 62.9476 -178.1469 177.7674 -61.7476 57.1579 60.7478 -178.7673 -59.8618 11.7552 -170.4586 134.4393 -47.7744 -108.7578 69.0284 -175.5991 65.886 -53.5708 54.8614 -63.6535 176.8897 -62.1934 179.2917 59.8349 -177.628 62.1101 -58.4519 -53.5849 -173.8468 65.5912 63.6336 -56.6283 -177.1904 57.0488 176.6865 -66.1978 177.4122 -62.9501 54.1656 -63.6384 55.9994 173.115 -52.9436 -175.2655 67.5849 70.1934 -52.1285 -169.2781 -171.6363 66.0417 -51.1078 -0.7093 178.6076 -178.5058 0.8111 -178.6026 1.1393 -0.7652 178.9767 21.2419 -158.069 143.7032 -35.6077 -98.4818 82.2073 -0.2201 -179.7219 179.0983 -0.4034 -60.1272 -179.7192 62.7224 60.8039 -58.7881 -176.3466 177.6449 58.0528 -59.5056 0.1108 179.7939 -179.634 0.0491 -0.4369 -179.7587 179.0603 -0.2615 0.4906 179.8114 -179.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -3.5462 0.4557 3.0516 4.7006 -184.2712 -181.7796 -156.5048 -15.4673 7.7689 -15.0856 -10.0860 -7.5944 17.6804 -15.4673 7.7689 -15.0856 -313.0344 -8.1126 -2.4048 -98.7397 -67.3297 58.1649 -5.1838 14.8254 35.5304 -59.5778 -9890.9896 -5391.4164 -1102.6575 -138.1441 36.8563 -176.6095 -10.3091 -17.3635 10.7086 -2371.0814 -1707.3441 -965.0268 -140.3104 149.2245 69.3950 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 0 0 0 374.32959999999974 AuxInfo=1/0/N:26,24,25,23,21,20,17,13,22,15,14,19,12,18,11,16,10,9,7,8,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,14.3,16.3,21.1,22.1,23.1,24.1/rA:53SSO1O1O1O1NNNCCCCCCC3CC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s2;s7;s8;s10s11;s11;s7s13;s7;s10;s15;s16s17;s8;s16;s18;s9s19;s20;s1;s21s23;s2;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s22;s22;s23;s24;s24;s24;s25;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2371248 0.1250010 0.0915753 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= 320 321 321 321 321 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 117995 LenC2= 20196 LenP2D= 60154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.87D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1922.13383706958 -1922.16652839515 -0.032691325568 -1922.84873593188 -0.682207536732 -1922.75569258467 0.093043347211 -1923.12526417655 -0.369571591878 -1923.16841743572 -0.043153259174 -1923.17616385474 -0.007746419017 -1923.17755011503 -0.001386260292 -1923.17761204084 -0.000061925809 -1923.17762293639 -0.000010895548 -1923.17770084701 -0.000077910620 -1923.17771472388 -0.000013876872 -1923.17770829795 0.000006425933 -1923.17771565305 -0.000007355102 -1923.17771589639 -0.000000243336 -1923.17771589817 -0.000000001779 -1923.17771589873 -0.000000000563 -1923.17771589875 -0.000000000020 -1923.17771589867 0.000000000085 -1923.17771590 19 1.919173185233e+03 -1.045812182359e+04 3.646709878495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. -1.39517375e+00 1.79267919e-01 1.20060128e+00 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 16 16 8 8 8 8 7 7 7 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 1 -0.099793779 -0.063108709 -0.054882904 0.009453259 0.048929215 0.119488008 -0.008016007 0.185352636 0.034035193 0.149816694 -0.086785667 0.047754090 0.110970366 0.059327221 -0.124087623 -0.131889147 -0.114311508 -0.040527111 -0.002354167 -0.000042403 0.005290835 -0.041511691 -0.030134271 0.020931644 -0.032581608 0.012445728 0.007943916 0.005937640 -0.005567381 0.009361931 -0.000081701 -0.002885936 0.015662978 -0.007084629 -0.004732161 -0.009121761 -0.009944170 0.022061152 -0.003248278 0.006359827 -0.003765250 0.006209782 -0.005386229 -0.007747370 0.011158229 0.001165190 0.007464300 0.000868588 -0.002495257 0.002549353 -0.002799982 -0.001673149 0.004015453 0.006547730 0.022603164 -0.004091258 -0.009283456 0.007554644 -0.000011635 -0.003136758 -0.003458302 0.001316125 0.001221082 0.013652266 0.002180314 0.006194639 0.007352040 -0.007054015 -0.008418557 -0.009239191 -0.009526279 -0.040615459 -0.011238086 -0.008884913 0.002422960 0.026634944 -0.021488099 0.030210188 0.001382788 0.008041400 -0.014615912 0.002058620 0.003917204 -0.007441558 0.000393290 0.000649379 0.005182455 0.000140534 -0.003766137 -0.003489416 0.005610050 0.004744148 -0.002876415 0.001019679 -0.007674753 0.003355985 -0.005302536 0.002236634 0.003687660 -0.001504061 0.007004912 -0.013664523 -0.005276769 0.003790012 -0.012364865 0.003705760 0.005592993 0.003098217 -0.007450047 0.000011301 0.000801430 0.000992065 0.002194308 0.006567029 -0.008726982 0.005293980 -0.006230027 0.005941647 0.002991648 0.008014132 0.006736647 0.000548452 -0.001944614 -0.005366548 0.002714950 0.003539278 0.004549236 0.002256938 0.013542599 0.005255356 0.001576074 -0.006183806 0.001940014 -0.004998537 -0.003490025 -0.004295671 0.002382911 -0.001690416 0.005306897 0.002231469 -0.000153528 -0.000992193 -0.004596400 -0.000175620 -0.004526526 -0.005358797 -0.000028823 0.000031603 -0.005118032 -0.007585955 0.003377825 -0.004853116 -0.000913820 0.003033750 0.003414781 0.001946801 -0.002787345 -0.000732360 0.003933836 0.185352636 0.033481940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1923.34618921306 -1923.34623728331 -0.000048070258 -1923.34621174943 0.000025533885 -1923.34623931144 -0.000027562009 -1923.34624035072 -0.000001039284 -1923.34624047144 -0.000000120716 -1923.34624051611 -0.000000044673 -1923.34624051746 -0.000000001353 -1923.34624051768 -0.000000000220 -1923.34624051775 -0.000000000067 -1923.34624051779 -0.000000000036 -1923.34624052 11 1.915729689353e+03 -1.038826026850e+04 3.614965992059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. (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 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41.398415 41.416914 41.428822 41.446511 191.465272 191.548266 121.098400 121.098127 29.119160 29.119195 29.119208 29.119211 22.047973 22.048671 22.048328 15.953989 15.957625 15.958759 15.957195 15.957672 15.953196 15.957955 15.958022 15.954328 15.953807 15.955698 15.955669 15.954527 15.954608 15.954065 15.956019 15.956061 18.407122 18.406213 17.469488 17.475214 17.477346 17.468331 17.474526 17.476481 2.566660 2.564862 2.846613 2.843835 1.749663 1.750991 1.951249 1.500905 1.669157 1.693486 1.896052 1.501607 1.535107 1.589909 1.594060 1.626772 2.216338 2.116198 1.733855 1.480423 1.563027 1.730117 1.452217 1.324811 1.375287 1.631840 1.554305 1.137493 1.705012 1.661072 1.405188 1.397573 1.256712 1.295808 1.542520 1.369511 1.214211 1.360943 1.453654 1.174908 1.717962 1.462925 1.287688 1.337841 1.556951 1.670620 1.449503 1.371113 1.338330 1.258136 1.243956 1.260087 1.306345 1.209911 1.349167 1.408083 1.170076 1.194451 1.796700 1.743975 1.611795 2.157802 2.181835 2.172709 2.180196 2.116821 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2.502215 2.255763 2.055133 2.256296 2.455597 2.240533 2.867883 2.396699 2.802370 2.409197 2.540271 2.177569 2.322629 2.355051 2.390770 2.520539 2.609073 2.472558 2.421328 2.661230 2.547716 2.455297 2.524947 2.659929 2.290352 2.699257 2.689149 2.461483 2.769200 2.793300 2.950253 2.770676 2.892065 2.699633 2.743683 2.832937 2.899643 2.924502 2.881754 2.964982 2.930496 2.936364 2.833595 2.894982 3.027697 2.934441 2.711734 2.921391 2.877473 2.894696 2.782951 2.692775 2.709451 3.028119 2.842473 2.851717 2.850312 2.695613 2.823444 2.873509 2.774654 2.710943 2.720393 2.938061 3.078576 2.772864 3.017803 3.124031 3.115267 3.315758 2.978705 3.436893 3.704998 3.325837 3.068244 3.219037 3.858360 3.459678 3.256244 3.753793 3.438196 3.280819 4.550849 4.246444 4.086911 13.846619 13.873650 13.852653 13.849382 13.841788 13.831102 29.690576 29.696934 57.409208 57.409967 57.396259 57.411397 57.395901 57.416186 57.404375 57.403998 57.402081 57.387667 57.405552 57.397215 57.376221 57.392565 57.399064 57.390037 57.385553 80.072695 80.069285 80.072321 105.856534 105.856973 105.852868 105.853274 495.233473 495.294248 1.915729689353D+03 PT24073S Sun Jul 2 05:02:07 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74092 1.22756 0.97483 1.00694 1.16423 0.36334 1.79883 1.79972 1.80004 0.20842 0.20791 0.20861 0.73191 0.74344 0.74903 0.35926 0.26842 0.47682 0.74091 1.22758 0.97445 1.00774 1.16165 0.35828 1.80017 1.79875 1.79991 0.20779 0.20833 0.20854 0.75225 0.73531 0.74309 0.28831 0.37527 0.39272 1.13252 0.85909 0.95416 1.01685 1.21959 0.96395 1.23034 0.45028 0.26286 0.47290 1.13254 0.85905 0.95754 1.02251 1.00960 1.16999 1.22959 0.30723 0.40661 0.47037 1.13256 0.85903 0.96007 1.01707 1.10903 1.19444 1.09937 0.38172 0.43429 0.35929 1.13255 0.85904 0.95906 1.01730 1.09975 1.07373 1.23207 0.36998 0.36863 0.45955 1.15939 0.83079 0.82911 0.79020 0.92059 0.95743 1.14170 0.05546 0.11630 0.29211 1.15935 0.83084 0.80841 0.85794 0.89041 1.16497 0.98213 0.13475 0.41712 0.20670 1.15924 0.83109 0.81053 0.82701 0.97174 0.98247 1.13828 0.22924 0.24931 0.41425 1.17431 0.81390 0.72541 0.61137 0.88612 0.86259 0.86417 0.03762 0.06975 0.07333 1.17434 0.81399 0.73083 0.56994 0.77472 0.89831 0.92973 -0.03912 0.06587 0.13690 1.17425 0.81400 0.72552 0.63125 0.85386 0.89098 0.93650 0.03727 0.11471 0.26813 1.17419 0.81409 0.72127 0.63518 0.88571 0.90979 0.90657 0.05825 0.16884 0.14458 1.17428 0.81412 0.73088 0.62528 0.86519 0.84637 0.94458 0.06135 0.11279 0.24724 1.17427 0.81416 0.73191 0.61966 0.80338 0.91096 0.94403 0.02975 0.13711 0.23527 1.17434 0.81374 0.75090 0.43213 0.88755 0.88670 0.83120 -0.06642 -0.03538 0.07748 1.17420 0.81411 0.72424 0.63829 0.91538 0.87062 0.91831 0.19309 0.10408 0.20352 1.17435 0.81380 0.75320 0.41194 0.89380 0.89629 0.81194 -0.08715 -0.01971 0.11276 1.17428 0.81410 0.72968 0.64623 0.96095 0.89906 0.79043 0.20877 0.10079 0.07888 1.17433 0.81399 0.75121 0.53822 0.91331 0.89841 0.82835 0.18819 0.06393 0.22063 1.17434 0.81399 0.75185 0.53114 0.90791 0.90281 0.82667 0.20337 0.06248 0.21491 1.17424 0.81417 0.73023 0.63480 0.91643 0.83378 0.91888 0.17943 0.01084 0.14071 1.17436 0.81410 0.75337 0.52123 0.89190 0.91386 0.82581 0.02096 0.15787 0.19548 1.17411 0.81422 0.73300 0.75798 0.97217 0.98618 0.82395 0.21449 0.20712 0.10654 1.17437 0.81410 0.75466 0.51799 0.90237 0.91162 0.81676 0.09548 0.11792 0.14563 1.17411 0.81423 0.73170 0.75886 0.93760 0.95714 0.88924 0.18610 0.20797 0.13842 0.51930 0.27832 0.52424 0.24323 0.51888 0.26847 0.51684 0.25326 0.51426 0.23422 0.52108 0.25715 0.52015 0.25240 0.52088 0.29330 0.52032 0.27893 0.52035 0.25665 0.51662 0.27134 0.51463 0.24556 0.51772 0.24292 0.51621 0.22034 0.52157 0.23934 0.52116 0.23764 0.52247 0.26023 0.51206 0.19280 0.52023 0.24335 0.50646 0.24070 0.50213 0.20253 0.49998 0.20326 0.52111 0.24574 0.48908 0.19425 0.50359 0.20492 0.50508 0.22147 0.50418 0.23836 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 51 52 53 S S O O O O N N N 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 H 1.169767 1.218948 -0.562533 -0.565028 -0.546871 -0.571656 -0.093070 -0.452613 -0.613163 -0.118577 -0.055497 -0.446449 -0.418491 -0.422079 -0.400496 0.247764 -0.555839 0.238792 -0.403161 -0.390555 -0.389456 -0.353502 -0.268938 -0.789758 -0.250906 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0.80407 -0.09378 -0.06152 0.11455 1.17424 0.81413 0.72284 0.65826 0.90933 0.86053 0.91419 0.19347 0.10185 0.20071 1.17439 0.81383 0.75207 0.43815 0.89103 0.90032 0.79044 -0.10598 -0.04573 0.13539 1.17429 0.81422 0.73076 0.64392 0.94768 0.91347 0.78480 0.21456 0.14556 0.05371 1.17436 0.81399 0.75025 0.56427 0.91959 0.90445 0.79769 0.19325 0.03703 0.23629 1.17438 0.81401 0.75118 0.54901 0.90851 0.90753 0.79981 0.20221 0.04824 0.23821 1.17434 0.81417 0.73357 0.64184 0.89985 0.78818 0.94139 0.12671 0.06145 0.23233 1.17440 0.81413 0.75232 0.53850 0.89010 0.92266 0.79583 0.02018 0.15149 0.21590 1.17432 0.81416 0.73755 0.81945 0.93925 0.91188 0.83658 0.19402 0.17237 0.14941 1.17441 0.81414 0.75395 0.53345 0.89858 0.91716 0.79021 0.07887 0.10082 0.18847 1.17432 0.81423 0.74046 0.77806 0.97297 0.74682 0.96642 0.21121 0.10020 0.20537 0.50793 0.29531 0.51264 0.22967 0.51303 0.29339 0.50935 0.21248 0.50862 0.25342 0.51352 0.29396 0.51634 0.26716 0.51025 0.30081 0.51145 0.29330 0.51675 0.26865 0.51208 0.27837 0.51020 0.25609 0.51215 0.25163 0.50044 0.20728 0.51527 0.22615 0.51668 0.25028 0.50798 0.24435 0.50220 0.21281 0.51650 0.25644 0.50154 0.22958 0.50178 0.21983 0.48855 0.16823 0.51642 0.25756 0.49098 0.18898 0.50105 0.21498 0.50042 0.21644 0.50106 0.22341 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 51 52 53 S S O O O O N N N 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 H 0.984388 1.020089 -0.543067 -0.546830 -0.565244 -0.552858 -0.111306 -0.350953 -0.473918 -0.129854 -0.118586 -0.479549 -0.367303 -0.409076 -0.385659 0.254662 -0.549549 0.256097 -0.422984 -0.391180 -0.393104 -0.413828 -0.275530 -0.748989 -0.250048 -0.710054 0.196758 0.257691 0.193584 0.278168 0.237955 0.192517 0.216500 0.188945 0.195254 0.214607 0.209547 0.233708 0.236215 0.292276 0.258576 0.233040 0.247667 0.284981 0.227059 0.268880 0.278388 0.343217 0.226014 0.320042 0.283972 0.283140 0.275534 0.00000 -9.12171209e-01 -1.83966538e+00 7.89963938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3185 -4.6760 2.0079 5.5921 -178.5884 -168.5366 -169.6241 -24.6266 -2.0388 -1.0645 -6.3387 3.7131 2.6256 -24.6266 -2.0388 -1.0645 -274.7587 -220.6332 -1.7313 -86.6458 -88.0053 -1.9793 -16.9116 -8.0309 19.1568 -16.2130 -9954.1425 -4646.4502 -1051.4301 -445.5721 -113.5127 -691.3071 108.9385 133.1528 -0.7267 -2432.6584 -1766.1488 -1048.4292 -105.0680 87.5466 -67.9693 0 -1923.3462405 6.715E-9 6.509E-5 -4.7126907,2.7606064,1.9520842,-18.3093104,-1.5157747,-0.7914183 C01 [X(C17H27N3O4S2)] -0.9121712 -1.8396654 0.7899639 @ 0.000067081 -0.000007482 -0.000023572 0.000091170 -0.000142251 0.000410592 -0.000066255 0.000078508 -0.000048875 -0.000017023 -0.000038038 -0.000045826 0.000072104 0.000023416 -0.000092627 -0.000169475 0.000011136 -0.000175851 0.000010825 -0.000024462 0.000066911 0.000055884 0.000002922 -0.000105935 -0.000150958 -0.000211537 -0.000110823 -0.000011390 -0.000058092 -0.000064610 0.000003025 0.000063736 0.000046905 -0.000023912 -0.000097192 -0.000013450 0.000027010 -0.000039414 -0.000001681 0.000047918 0.000058007 -0.000042161 -0.000076351 0.000014616 -0.000024874 -0.000020447 0.000000529 -0.000003856 0.000034019 0.000014885 -0.000019159 0.000009685 -0.000011250 0.000003112 -0.000165054 0.000014952 0.000155036 0.000001916 0.000002348 0.000006456 0.000016611 -0.000021106 -0.000009393 0.000171743 0.000190115 0.000125876 -0.000016630 0.000014638 0.000011856 0.000044258 0.000110837 0.000008976 0.000016128 0.000035891 0.000000762 0.000037812 0.000160185 -0.000159249 0.000005385 -0.000008757 0.000025148 0.000014060 -0.000024511 0.000026057 -0.000020531 0.000042176 0.000005416 0.000002732 0.000002244 -0.000033044 -0.000002691 0.000001848 -0.000003153 -0.000003025 0.000017837 -0.000026217 -0.000008993 -0.000009354 -0.000002414 -0.000008330 -0.000014026 0.000019935 0.000015119 -0.000001296 0.000020112 0.000003125 -0.000006011 0.000000115 0.000003234 -0.000001203 -0.000006519 -0.000008543 0.000001165 -0.000011801 0.000050434 -0.000039880 0.000008371 0.000028898 -0.000026952 -0.000035201 0.000002386 0.000010295 0.000003689 0.000007967 0.000001133 -0.000007499 -0.000010028 -0.000034069 -0.000031498 -0.000026757 0.000002372 -0.000009807 -0.000001867 0.000012161 0.000003600 -0.000016534 -0.000004480 0.000009512 0.000000630 -0.000056744 0.000015224 -0.000009065 -0.000018938 0.000028952 0.000006017 0.000007932 0.000001816 0.000049087 -0.000001110 -0.000029769 -0.000028995 0.000001855 0.000037816 -0.000027702 0.000009199 0.000056510 -0.000005707 -0.000008780 0.000040110 374.32959999999974 AuxInfo=1/0/N:26,24,25,23,21,20,17,13,22,15,14,19,12,18,11,16,10,9,7,8,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,14.3,16.3,21.1,22.1,23.1,24.1/rA:53SSO1O1O1O1NNNCCCCCCC3CC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s2;s7;s8;s10s11;s11;s7s13;s7;s10;s15;s16s17;s8;s16;s18;s9s19;s20;s1;s21s23;s2;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s22;s22;s23;s24;s24;s24;s25;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000125697 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H27N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.32959999999974 0 1 AuxInfo=1/0/N:26,24,25,23,21,20,17,13,22,15,14,19,12,18,11,16,10,9,7,8,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,14.3,16.3,21.1,22.1,23.1,24.1/rA:53SSO1O1O1O1NNNCCCCCCC3CC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s2;s7;s8;s10s11;s11;s7s13;s7;s10;s15;s16s17;s8;s16;s18;s9s19;s20;s1;s21s23;s2;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s22;s22;s23;s24;s24;s24;s25;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11317.inp" -scrdir="/scratch/" chk=000125697-Freq.chk nprocshared=4 mem=7GB #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 000125697 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 32 32 16 16 16 16 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 2 2 2 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 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 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| 0.000444 0.000098 0.088172 0.023731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.303154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2934.2183949159 330 756 330 107 107 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 53 53 53 1.00e+00 60 F C17H27N3O4S2 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 0 0 0 374.32959999999974 AuxInfo=1/0/N:26,24,25,23,21,20,17,13,22,15,14,19,12,18,11,16,10,9,7,8,5,6,3,4,2,1/E:(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,14.3,16.3,21.1,22.1,23.1,24.1/rA:53SSO1O1O1O1NNNCCCCCCC3CC3CC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s2;s7;s8;s10s11;s11;s7s13;s7;s10;s15;s16s17;s8;s16;s18;s9s19;s20;s1;s21s23;s2;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s22;s22;s23;s24;s24;s24;s25;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2371248 0.1250010 0.0915753 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= 23871 NPrTT= 117995 LenC2= 20196 LenP2D= 60154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.87D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1922.25490915531 -1921.40273637263 0.852172782673 -1922.06677920125 -0.664042828616 -1921.41196850442 0.654810696831 -1921.59348100062 -0.181512496203 -1923.30279491052 -1.709313909903 -1923.20330872655 0.099486183973 -1922.64383349226 0.559475234287 -1922.64404996851 -0.000216476246 -1921.45345127196 1.190598696556 -1922.69612160730 -1.242670335349 -1915.99400946917 6.702112138136 -1922.89124655537 -6.897237086199 -1923.24602768455 -0.354781129183 -1923.29784573203 -0.051818047482 -1923.32550496860 -0.027659236569 -1923.34475152376 -0.019246555155 -1923.34553130694 -0.000779783184 -1923.34619258336 -0.000661276417 -1923.34625800372 -0.000065420365 -1923.34629249006 -0.000034486339 -1923.34629691072 -0.000004420659 -1923.34629903852 -0.000002127801 -1923.34629922094 -0.000000182418 -1923.34629923990 -0.000000018959 -1923.34629924311 -0.000000003207 -1923.34629924332 -0.000000000215 -1923.34629924333 -0.000000000013 -1923.34629924 28 1.915729333292e+03 -1.038825983452e+04 3.614965807072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 740000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 5.90D+02 7.48D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 4.33D+02 3.75D+00. 159 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.06D+00 1.71D-01. 159 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 3.58D-04 1.29D-03. 101 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 4.62D-08 2.36D-05. 10 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 3.66D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 1.70D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 750 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.474 15.258 286.351 11.371 -9.552 202.715 603.115 37.650 521.870 7.490 -10.702 466.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12353.600S Sun Jul 2 05:54:01 2017 -88.31415 -88.28556 -18.78362 -18.78148 -18.76371 -18.76054 -14.05115 -14.03880 -13.99064 -9.96392 -9.94910 -9.94386 -9.94326 -9.93673 -9.93588 -9.92149 -9.92095 -9.91094 -9.91062 -9.90204 -9.90076 -9.89989 -9.89915 -9.89822 -9.89807 -9.89337 -7.90515 -7.87722 -5.92516 -5.92356 -5.92201 -5.89732 -5.89538 -5.89402 -0.98882 -0.96512 -0.89607 -0.87361 -0.85916 -0.85165 -0.83175 -0.77540 -0.73611 -0.72930 -0.70876 -0.70725 -0.69894 -0.67046 -0.65816 -0.64738 -0.60862 -0.59017 -0.58328 -0.57682 -0.56348 -0.54364 -0.53188 -0.50747 -0.49330 -0.48610 -0.47112 -0.46332 -0.45061 -0.44714 -0.44038 -0.43145 -0.42842 -0.42453 -0.42147 -0.41584 -0.41537 -0.41392 -0.40455 -0.40084 -0.39438 -0.38933 -0.38536 -0.37535 -0.37323 -0.36834 -0.36687 -0.36240 -0.35799 -0.34766 -0.34132 -0.33402 -0.32947 -0.31611 -0.31024 -0.30610 -0.30168 -0.29604 -0.28431 -0.28163 -0.27503 -0.26215 -0.25809 -0.25638 -0.25442 -0.24129 -0.23795 -0.23649 -0.23215 -0.21889 -0.21182 -0.20663 -0.16837 -0.11002 -0.09533 -0.04972 -0.03640 -0.03498 -0.03072 -0.02980 -0.00717 -0.00511 0.01279 0.04226 0.07059 0.07566 0.08458 0.08872 0.09288 0.09508 0.09848 0.10148 0.10774 0.11024 0.11777 0.11877 0.12663 0.13314 0.13658 0.13773 0.13833 0.14397 0.14853 0.15286 0.15459 0.15776 0.16176 0.16508 0.16996 0.17053 0.17486 0.17811 0.17991 0.18271 0.18782 0.19225 0.20397 0.20453 0.20966 0.21796 0.22057 0.22350 0.22495 0.22675 0.23346 0.23560 0.24118 0.24577 0.25010 0.25152 0.25658 0.26549 0.26813 0.27288 0.28915 0.29398 0.30439 0.31189 0.31886 0.32837 0.33164 0.33533 0.33834 0.34382 0.34680 0.34907 0.35751 0.36521 0.37146 0.37488 0.38005 0.38744 0.38959 0.39744 0.40908 0.41762 0.41989 0.42370 0.42924 0.43611 0.44299 0.45347 0.45833 0.46905 0.47123 0.47413 0.48746 0.49395 0.49494 0.50906 0.51783 0.52579 0.53210 0.54147 0.55024 0.55791 0.56404 0.57269 0.58143 0.58956 0.60341 0.62080 0.62156 0.62771 0.63924 0.64342 0.65285 0.65414 0.67042 0.68784 0.69392 0.71069 0.71848 0.72986 0.74118 0.75198 0.75537 0.76557 0.76917 0.78067 0.78555 0.79272 0.80668 0.81265 0.82325 0.83070 0.84010 0.86189 0.87216 0.88141 0.89578 0.90698 0.92212 0.92894 0.93895 0.94587 0.95064 0.95690 0.96665 0.98419 0.99338 1.00488 1.01304 1.01699 1.02431 1.02563 1.05608 1.06037 1.06890 1.07127 1.08856 1.08952 1.09731 1.10574 1.11500 1.12029 1.13175 1.13684 1.14797 1.18037 1.19359 1.21209 1.21651 1.23924 1.24809 1.25322 1.28524 1.28706 1.30610 1.32240 1.33973 1.35538 1.36184 1.42825 1.45553 1.46224 1.50468 1.51032 1.57036 1.61671 1.63186 1.65795 5.04023 5.05833 5.07256 5.11026 5.11887 5.13458 7.24289 7.32233 22.34464 22.49119 22.49414 22.52188 22.53978 22.56317 22.57525 22.58723 22.60852 22.62933 22.64423 22.67933 22.68397 22.71503 22.72686 22.73363 22.80394 31.42181 31.50357 31.57332 41.39842 41.41689 41.42883 41.44649 191.46527 191.54825 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 51 52 53 S S O O O O N N N 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 H 0.984166 1.019927 -0.543031 -0.546705 -0.565200 -0.552826 -0.111364 -0.351070 -0.473858 -0.129685 -0.118488 -0.479779 -0.367098 -0.409136 -0.385716 0.254535 -0.549548 0.256026 -0.423075 -0.391086 -0.393029 -0.413789 -0.275505 -0.748842 -0.250082 -0.710014 0.196794 0.257703 0.193609 0.278240 0.237912 0.192458 0.216500 0.188943 0.195275 0.214617 0.209564 0.233735 0.236203 0.292305 0.258534 0.233042 0.247647 0.285011 0.227040 0.268873 0.278367 0.343192 0.226030 0.320060 0.283961 0.283133 0.275525 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 25 26 S S O O O O N N N C C C C C C C C C C C C C C C C C 0.984166 1.019927 -0.543031 -0.546705 -0.565200 -0.552826 -0.111364 -0.351070 -0.153798 0.067109 0.139215 -0.007930 0.063273 -0.003693 0.024175 0.254535 -0.106249 0.256026 0.105434 -0.132552 -0.159987 0.118869 -0.048465 0.141590 -0.024052 0.132605 0.00000 1.07454914e+00 1.76003146e+00 7.65793449e-01 3.19473601e+02 1.52578308e+01 2.86350997e+02 1.13707755e+01 -9.55198342e+00 2.02715275e+02 -6.8543 -0.0020 -0.0018 -0.0009 1.3155 7.3039 26.0719 30.7972 34.3665 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 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|A|A|A|A|A|A|A|A|A 25.9921 30.5997 34.3065 43.8704 45.8609 72.1727 88.7581 92.1227 98.6007 118.5490 136.5474 154.0920 161.1619 174.6352 177.1954 201.5768 205.9572 211.3214 215.0564 232.9091 246.8015 258.4754 260.3288 271.0285 280.3340 288.9884 305.4727 322.9244 334.4354 339.4293 358.1388 375.5254 402.4334 403.7341 415.6839 423.0213 436.9171 447.3928 471.8041 479.2819 496.2994 512.0044 545.6252 589.3851 596.1080 598.4270 629.7111 655.7976 719.3922 736.4539 764.1441 774.3565 788.8661 799.9279 803.4931 818.7269 825.9079 855.4780 857.7900 875.1339 887.0080 893.5319 894.1927 918.7058 950.7156 953.6586 969.3602 988.4789 989.2564 997.3157 1003.5449 1006.7003 1013.6096 1036.2170 1040.7002 1043.1192 1059.1691 1062.0370 1068.7672 1098.0325 1106.0206 1115.1145 1119.8632 1130.8346 1159.0831 1168.7640 1177.5823 1198.0776 1205.1678 1217.2221 1228.7404 1236.0524 1252.1011 1257.6608 1266.2230 1292.4851 1296.1212 1308.5129 1311.1452 1317.9344 1322.0485 1325.7881 1333.9186 1335.0428 1341.3714 1348.9242 1364.0073 1372.4044 1379.7656 1380.2945 1391.2864 1414.0270 1417.9676 1418.6900 1432.1135 1438.0778 1439.7814 1442.7741 1446.9113 1450.2601 1465.0805 1471.0928 1481.4504 1490.5915 1589.2385 1613.7987 2775.1764 2839.9265 2858.7589 2953.6602 2970.5417 2978.6783 2986.3447 2989.6250 2998.9741 2999.5317 3030.9033 3031.6254 3034.9053 3037.1666 3037.9382 3051.1447 3072.1614 3076.9980 3112.0790 3122.9397 3137.0190 3148.2821 3157.4469 3177.9605 3185.3909 3195.6542 3341.6209 5.2773 6.5831 5.2456 6.0049 5.1227 5.1283 4.4182 5.2044 4.7413 3.7755 4.2977 4.5809 2.8521 1.6191 1.3934 2.5484 1.6909 3.6857 5.6235 3.9800 4.0371 2.7019 3.6795 3.7620 3.9253 2.6479 4.4175 2.6353 6.6715 5.3246 5.1821 4.5400 3.6910 4.7450 5.1119 3.5088 3.2514 3.2013 2.6998 3.5939 2.7470 2.2297 3.9329 4.2327 6.7837 4.3154 4.4701 4.1506 3.9957 1.8655 3.4804 1.6410 3.1623 11.4873 10.4511 1.9492 2.2055 2.3069 2.1692 1.3724 2.0281 3.5695 3.7518 2.0572 2.4061 1.5017 2.3685 1.3438 1.3230 1.8738 1.3656 2.3230 1.5879 2.1181 1.6427 2.2507 2.1050 3.5435 2.2097 3.2738 2.2329 2.7705 3.3898 1.6473 2.2452 1.5507 1.1024 1.6520 1.5749 1.1536 1.6389 1.5118 1.4666 1.3623 1.1413 1.4056 1.2678 1.3646 1.2300 1.3117 1.3370 1.2282 1.1908 1.2544 1.4624 1.5504 1.2542 1.2775 1.2667 4.4349 1.4955 1.0504 1.0460 1.0504 1.0740 1.0535 2.2344 1.1367 1.0594 1.0923 1.0851 1.1026 1.1040 2.3404 6.9507 6.2400 1.0778 1.0706 1.0709 1.0632 1.0660 1.0604 1.0773 1.0607 1.0327 1.0579 1.0918 1.0947 1.0935 1.0944 1.0250 1.1000 1.1019 1.0992 1.0867 1.0880 1.0937 1.1061 1.1006 1.1070 1.1075 1.1076 1.0738 0.0021 0.0036 0.0036 0.0068 0.0063 0.0157 0.0205 0.0260 0.0272 0.0313 0.0472 0.0641 0.0436 0.0291 0.0258 0.0610 0.0423 0.0970 0.1532 0.1272 0.1449 0.1064 0.1469 0.1628 0.1817 0.1303 0.2429 0.1619 0.4396 0.3614 0.3916 0.3772 0.3522 0.4557 0.5204 0.3699 0.3657 0.3775 0.3541 0.4864 0.3987 0.3444 0.6899 0.8663 1.4203 0.9105 1.0443 1.0517 1.2184 0.5961 1.1974 0.5797 1.1595 4.3308 3.9754 0.7698 0.8864 0.9947 0.9404 0.6193 0.9401 1.6791 1.7675 1.0230 1.2814 0.8047 1.3113 0.7736 0.7628 1.0981 0.8103 1.3871 0.9612 1.3400 1.0483 1.4429 1.3913 2.3548 1.4871 2.3256 1.6093 2.0298 2.5047 1.2411 1.7772 1.2480 0.9007 1.3971 1.3477 1.0071 1.4579 1.3609 1.3547 1.2696 1.0781 1.3834 1.2549 1.3766 1.2459 1.3424 1.3768 1.2720 1.2484 1.3172 1.5502 1.6622 1.3748 1.4177 1.4208 4.9782 1.7055 1.2374 1.2392 1.2456 1.2978 1.2837 2.7290 1.3941 1.3068 1.3536 1.3723 1.4058 1.4275 3.0638 10.3432 9.5749 4.8908 5.0873 5.1566 5.4649 5.5420 5.5430 5.6605 5.5857 5.4725 5.6078 5.9095 5.9280 5.9339 5.9478 5.5734 6.0333 6.1273 6.1315 6.2009 6.2516 6.3412 6.4594 6.4647 6.5868 6.6209 6.6640 7.0649 0.6806 1.0668 0.4135 7.2386 1.1493 2.0994 0.4813 4.1811 0.4364 2.0233 3.8713 4.1155 3.9474 1.1338 0.4320 2.6643 5.4230 7.9606 0.2229 7.5638 5.0458 4.1972 3.5898 6.9808 9.6332 7.6319 9.4485 5.6339 17.1712 11.8538 8.2830 29.5053 3.1579 25.1863 65.5611 9.7860 7.5606 1.7045 1.4993 1.5835 2.4140 0.5244 1.5938 18.9509 35.4628 12.9119 4.8592 18.1071 3.9332 47.5053 4.7679 31.0791 6.1149 94.8367 41.0882 143.7359 14.1779 28.0158 2.0162 6.1923 1.5171 5.9125 82.9911 8.8503 4.8279 5.3452 10.0043 9.4415 7.4147 12.4737 23.0982 13.3173 46.8141 0.8700 34.5842 8.8336 2.0708 3.3435 35.0034 7.6778 34.2640 3.7386 14.8992 22.9733 11.2560 8.7606 3.2583 2.5112 1.9490 8.8195 1.4448 4.2585 1.9339 21.1212 1.0554 26.9988 12.9165 6.3833 10.4305 1.1484 11.7911 6.0147 9.4440 10.3331 22.9741 23.6580 2.7865 8.9581 12.0147 0.6487 4.9443 12.0051 1.3623 14.5145 16.2369 22.0877 7.0761 13.5963 21.4426 10.8502 5.2474 5.8019 6.8293 24.2981 1.6806 2.6113 45.8500 47.9604 154.4891 16.4891 16.0437 29.5725 4.7074 21.0251 39.6819 37.3208 10.4535 0.3924 61.2706 63.2212 0.0861 3.3465 10.2743 20.6920 9.5515 4.0870 27.3449 34.4598 33.3424 0.7955 0.3360 0.1780 24.7705 16 16 8 8 8 8 7 7 7 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 1 -0.03 -0.02 0.08 0.03 -0.02 -0.08 -0.06 -0.05 0.10 0.01 0.02 0.12 0.03 -0.03 -0.04 0.02 -0.05 -0.09 0.00 -0.01 -0.10 0.00 0.00 0.00 0.06 0.04 -0.06 -0.01 0.03 -0.04 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 -0.01 -0.07 -0.01 0.00 -0.12 -0.01 -0.01 -0.16 -0.01 0.03 0.04 0.01 -0.05 -0.11 -0.01 -0.01 0.01 0.04 0.04 0.01 -0.02 0.07 0.16 -0.01 0.00 0.10 0.07 0.05 -0.01 -0.03 0.08 0.24 -0.07 -0.06 0.06 -0.03 0.04 0.22 0.05 0.00 -0.14 0.00 0.09 -0.05 -0.03 0.04 -0.04 -0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.00 -0.07 0.03 -0.03 -0.07 0.00 -0.02 -0.16 -0.04 0.05 -0.13 -0.04 0.06 -0.18 0.00 -0.04 -0.23 0.00 -0.03 -0.17 0.06 -0.14 -0.11 0.06 0.03 -0.02 0.04 0.05 0.04 -0.03 0.11 0.17 -0.01 -0.03 0.08 0.10 0.07 0.00 0.05 0.04 0.02 -0.04 0.11 0.33 -0.11 -0.10 0.02 -0.10 -0.07 0.12 -0.04 -0.04 0.03 -0.03 0.04 0.29 0.06 0.04 -0.06 0.03 -0.03 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