Gaussian 09 GINC-KIMIK2030 CBGUSER 000226443 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.1694609999997 0 1 AuxInfo=1/0/N:25,26,23,24,14,15,18,20,13,21,22,11,12,9,10,16,17,19,8,2,3,7,4,5,6,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)(20,21)(24,25)/CRV:5.3,6.3,16.3,17.3,20.1,21.1,22.1,26.4/rA:52P4O1O1OOOO1NCCCCCC3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;s9;s9;s10;s11s12;s11;s12s14;s2s8s9;s3s8s10;s8;;s4s18;s5s19;s6s19;s19;s19;s23;s24;s9;s10;s11;s12;s13;s13;s14;s15;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18187.inp" -scrdir="/scratch/" chk=000226443.chk nprocshared=4 mem=7500MB #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 000226443 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 31 16 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 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 3 4 5 6 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 18 18 18 19 19 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 7 16 17 20 21 22 16 17 18 10 11 16 27 12 17 28 13 14 29 13 15 30 31 32 15 33 34 20 35 36 21 22 23 24 37 38 39 40 41 42 25 43 44 26 45 46 47 48 49 50 51 52 1.6185 1.6192 1.6183 1.5007 1.2232 1.2231 1.4216 1.4239 1.4239 1.3833 1.3833 1.4501 1.554 1.546 1.5066 1.0957 1.5461 1.5069 1.0957 1.5363 1.5124 1.0906 1.5364 1.5123 1.0906 1.0979 1.0963 1.3411 1.0782 1.0782 1.5203 1.0949 1.0956 1.5428 1.5427 1.5354 1.5407 1.095 1.0946 1.0926 1.0971 1.0959 1.0929 1.5135 1.0942 1.0987 1.5116 1.0944 1.0977 1.0921 1.0923 1.0971 1.0919 1.0921 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A106 A107 A108 4 4 4 5 5 6 1 1 1 16 16 17 10 10 10 11 11 16 9 9 9 12 12 17 9 9 9 13 13 14 10 10 10 13 13 15 11 11 11 12 12 31 11 11 15 12 12 14 2 2 8 3 3 8 8 8 8 20 20 35 21 21 21 22 22 23 4 4 4 18 18 37 5 5 5 19 19 39 6 6 6 19 19 41 19 19 19 25 25 43 19 19 19 26 26 45 23 23 23 47 47 48 24 24 24 50 50 51 1 1 1 1 1 1 4 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 7 6 7 7 20 21 22 17 18 18 11 16 27 16 27 27 12 17 28 17 28 28 13 14 29 14 29 29 13 15 30 15 30 30 12 31 32 31 32 32 15 33 33 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110.205 110.2817 107.853 104.8234 113.5758 113.5539 108.3912 109.4153 105.7247 105.5625 113.7407 113.6544 108.3307 109.4251 105.6056 105.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 5 6 7 4 6 7 4 5 7 1 1 1 1 1 1 1 1 1 17 17 18 18 16 16 18 18 16 16 16 17 17 17 11 11 11 16 16 16 27 27 27 10 10 10 16 16 16 27 27 27 10 10 11 11 27 27 9 9 9 17 17 17 28 28 28 9 9 12 12 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 10 10 10 15 15 15 30 30 30 10 10 13 13 30 30 11 11 33 33 8 8 8 35 35 35 36 36 36 22 22 22 23 23 23 24 24 24 21 21 21 23 23 23 24 24 24 21 21 21 22 22 22 24 24 24 21 21 21 22 22 22 23 23 23 19 19 19 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 4 4 4 5 5 5 6 6 6 20 20 20 21 21 21 22 22 22 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 20 20 20 21 21 21 22 22 22 18 37 38 19 39 40 19 41 42 2 9 2 9 3 10 3 10 20 35 36 20 35 36 12 17 28 12 17 28 12 17 28 13 14 29 13 14 29 13 14 29 2 8 2 8 2 8 13 15 30 13 15 30 13 15 30 3 8 3 8 3 8 12 31 32 12 31 32 12 31 32 15 33 15 33 15 33 11 31 32 11 31 32 11 31 32 14 34 14 34 14 34 12 34 12 34 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 25 43 44 25 43 44 25 43 44 26 45 46 26 45 46 26 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 174.4788 66.4649 -59.9999 -62.295 46.4401 172.2022 62.0332 -46.483 -171.8779 179.9977 -59.1238 59.8167 -55.6052 178.3491 64.7339 55.6884 -67.3427 177.5084 178.2264 -0.7918 -1.777 179.2049 -178.2324 0.8214 1.7709 -179.1753 -88.2276 150.4838 31.9145 91.7688 -29.5198 -148.0891 0.0275 -121.8376 119.6558 121.9091 0.044 -118.4626 -119.6155 118.5194 0.0128 -36.8472 65.8378 -161.4977 -150.7478 -48.0628 84.6017 81.8704 -175.4446 -42.7801 -178.6546 0.414 -65.933 113.1356 62.4259 -118.5055 36.8008 -65.8849 161.4639 150.7111 48.0254 -84.6258 -81.8954 175.4189 42.7677 178.6095 -0.4876 65.891 -113.2061 -62.4657 118.4372 58.6328 176.3212 -58.7155 -53.7828 63.9056 -171.1311 -176.1462 -58.4578 66.5055 -68.7406 108.1177 35.3306 -147.8111 157.9751 -25.1667 -58.6171 -176.3098 58.7366 53.7907 -63.902 171.1444 176.1518 58.4591 -66.4945 68.7317 -108.1124 -35.3476 147.8083 -157.9949 25.161 0.0112 176.8435 -176.8344 -0.0022 59.262 -60.709 178.9198 -179.7471 60.2819 -60.0893 -59.9413 -179.9123 59.7164 57.1566 -179.6439 -61.7734 177.1765 -59.624 58.2466 -63.2313 59.9682 177.8388 -57.1856 64.2237 -174.952 -177.202 -55.7926 65.0316 63.2019 -175.3887 -54.5645 -178.6573 56.6282 -59.7225 -58.4538 176.8318 60.481 61.4465 -63.2679 -179.6186 -58.6548 177.2936 60.7053 -179.1051 56.8433 -59.7449 61.1163 -62.9353 -179.5235 -63.3743 62.4912 179.4511 62.6776 -171.4569 -54.497 176.9469 -57.1876 59.7723 -62.478 63.629 -179.5628 62.833 -171.0601 -54.2519 176.7602 -57.1329 59.6753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 22578 NPrTT= 113198 LenC2= 19551 LenP2D= 59710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.58D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00323 0.00367 0.00399 0.00514 0.00579 0.00614 0.00724 0.00864 0.01019 0.01204 0.01251 0.01576 0.01629 0.01701 0.01732 0.01817 0.02164 0.02238 0.02970 0.03152 0.03304 0.03471 0.03767 0.03893 0.04073 0.04371 0.04496 0.04619 0.04650 0.04754 0.04852 0.04905 0.04953 0.05149 0.05267 0.05337 0.05402 0.05432 0.05455 0.05477 0.05546 0.05563 0.05735 0.05766 0.05806 0.05825 0.05975 0.06201 0.06744 0.06960 0.07007 0.07552 0.08162 0.08867 0.08955 0.09065 0.09443 0.09600 0.10308 0.10987 0.11645 0.11875 0.12040 0.12312 0.12623 0.12678 0.12947 0.13058 0.13360 0.13779 0.14391 0.15434 0.15653 0.15846 0.15891 0.15917 0.15996 0.16032 0.16049 0.16117 0.16228 0.16656 0.18376 0.18527 0.19681 0.20033 0.22199 0.22633 0.22804 0.23586 0.24025 0.24590 0.24743 0.24874 0.24998 0.25134 0.26548 0.26989 0.27762 0.28088 0.28526 0.28973 0.30179 0.30304 0.30955 0.31071 0.31383 0.31654 0.32989 0.33574 0.33851 0.33963 0.34004 0.34020 0.34032 0.34115 0.34139 0.34161 0.34191 0.34241 0.34274 0.34332 0.34412 0.34435 0.34445 0.34557 0.34575 0.34670 0.34687 0.34743 0.34761 0.34887 0.35325 0.35583 0.36220 0.36240 0.36946 0.38563 0.39561 0.42139 0.43258 0.43910 0.45852 0.47033 0.51286 0.61101 0.74992 0.92558 0.93750 RFO step: Lambda=-7.33904470D-08. 1 2 3 0.00202842 0.00000233 0.00000000 0.00000100 0.00000005 0.00000005 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 A106 A107 A108 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 D166 D167 D168 3.29044 3.27821 3.24552 2.97843 2.37675 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1.94994 1.91886 1.91835 1.96933 1.89206 1.78771 1.93163 1.95431 1.92336 2.02254 1.88900 1.89025 1.89593 1.90764 1.85096 2.01915 1.88726 1.89484 1.90798 1.90057 1.84631 1.95381 1.95909 1.91832 1.88215 1.87527 1.87137 1.96027 1.95093 1.91942 1.88736 1.87489 1.86699 -1.28336 3.11856 0.91650 -1.12884 0.68441 2.91946 1.19457 -0.69842 -2.89249 2.09797 -2.09055 -0.01863 -0.93633 -3.04419 1.20364 0.96511 -1.18072 3.06938 3.10024 -0.02033 -0.03921 3.12341 -3.12384 0.01094 0.01566 -3.13275 -1.69012 2.50993 0.43852 1.45380 -0.62933 -2.70075 -0.00885 -2.13033 2.06334 2.10739 -0.01409 -2.10361 -2.08640 2.07531 -0.01421 -0.64156 1.17127 -2.84142 -2.63845 -0.82561 1.44489 1.47939 -2.99096 -0.72046 -3.09914 0.02069 -1.12464 1.99519 1.04632 -2.11704 0.65576 -1.15694 2.85293 2.65067 0.83797 -1.43534 -1.46527 3.00521 0.73190 3.13720 0.00287 1.16373 -1.97060 -1.00637 2.14248 1.03728 3.06934 -1.01898 -0.87089 1.16116 -2.92715 -3.10144 -1.06939 1.12548 -1.21506 1.83640 0.57995 -2.65178 2.82763 -0.40410 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-0.00042 -0.00085 -0.00052 0.00004 0.00006 0.00006 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00007 0.00000 -0.00006 -0.00011 -0.00003 -0.00008 -0.00005 -0.00010 0.00003 0.00008 0.00001 0.00007 0.00157 0.00170 0.00165 0.00159 0.00172 0.00167 0.00146 0.00159 0.00154 0.00002 -0.00009 -0.00005 0.00007 -0.00003 0.00000 0.00001 -0.00010 -0.00006 0.00009 0.00011 0.00016 0.00006 0.00008 0.00013 0.00000 0.00002 0.00007 -0.00013 -0.00007 0.00007 -0.00013 -0.00007 0.00007 -0.00001 0.00005 0.00019 -0.00046 -0.00047 -0.00055 -0.00041 -0.00042 -0.00051 -0.00052 -0.00053 -0.00061 -0.00034 -0.00035 -0.00035 -0.00036 -0.00037 -0.00037 -0.00052 -0.00052 -0.00053 -0.00024 -0.00029 -0.00027 -0.00023 -0.00028 -0.00026 -0.00014 -0.00019 -0.00017 3.29085 3.27821 3.24534 2.97842 2.37673 2.37066 2.80148 2.84101 2.84203 2.67049 2.68705 2.77853 2.94992 3.00586 2.88577 2.08504 3.00740 2.88214 2.08470 2.95511 2.89882 2.07571 2.95607 2.89841 2.07560 2.08292 2.08961 2.58088 2.06475 2.06485 2.90250 2.08906 2.08361 2.93450 2.93542 2.95862 2.94388 2.08325 2.09145 2.08180 2.09053 2.09120 2.08120 2.92004 2.09428 2.09529 2.91614 2.09388 2.09001 2.08727 2.08846 2.08867 2.08955 2.08797 2.08832 1.83718 1.73028 2.03071 1.82256 1.97341 2.03945 2.07815 2.03277 2.03370 1.97943 2.17240 2.13135 1.80203 1.84058 1.98258 2.01055 1.91884 1.90837 1.80015 1.83728 1.98539 2.01714 1.91447 1.90878 1.72749 1.86863 1.98190 1.75234 2.06048 2.03431 1.72429 1.87318 1.98020 1.75224 2.06075 2.03456 1.64033 1.96423 1.98256 1.96433 1.98097 1.91894 1.87539 2.17576 2.22800 1.87651 2.17469 2.22810 2.17594 2.22329 1.88374 2.15657 2.24309 1.88350 1.95478 1.88224 1.88619 1.89436 1.92886 1.91679 1.89109 1.84222 1.95348 1.88367 1.91503 1.97461 1.90275 1.86298 1.94271 1.93794 1.91675 1.90040 1.97561 1.79655 1.90074 1.94995 1.91882 1.91840 1.96930 1.89205 1.78762 1.93169 1.95440 1.92331 2.02254 1.88902 1.89031 1.89587 1.90775 1.85080 2.01899 1.88732 1.89484 1.90804 1.90058 1.84636 1.95384 1.95912 1.91836 1.88212 1.87524 1.87133 1.96025 1.95090 1.91945 1.88735 1.87491 1.86700 -1.28376 3.11824 0.91612 -1.12853 0.68479 2.91984 1.19430 -0.69873 -2.89280 2.09578 -2.09281 -0.02122 -0.93661 -3.04442 1.20334 0.96522 -1.18066 3.06954 3.10003 -0.02062 -0.03897 3.12356 -3.12309 0.01139 0.01598 -3.13273 -1.69071 2.50923 0.43802 1.45369 -0.62955 -2.70077 -0.00877 -2.13020 2.06358 2.10757 -0.01386 -2.10327 -2.08613 2.07563 -0.01378 -0.64165 1.17121 -2.84144 -2.63860 -0.82575 1.44478 1.47932 -2.99101 -0.72047 -3.09921 0.02071 -1.12465 1.99527 1.04611 -2.11716 0.65572 -1.15697 2.85289 2.65064 0.83795 -1.43538 -1.46531 3.00518 0.73186 3.13647 0.00246 1.16298 -1.97103 -1.00721 2.14196 1.03733 3.06940 -1.01892 -0.87089 1.16118 -2.92714 -3.10146 -1.06939 1.12548 -1.21505 1.83642 0.57993 -2.65178 2.82761 -0.40410 -1.04234 -3.07434 1.01521 0.86980 -1.16219 2.92736 3.10078 1.06879 -1.12485 1.21562 -1.83757 -0.57705 2.65294 -2.82516 0.40483 -0.00161 3.04806 -3.04957 0.00010 1.06756 -0.98011 -3.08288 -3.13951 1.09601 -1.00676 -1.03655 -3.08423 1.09619 1.08807 3.10653 -1.04180 3.10217 -1.16255 0.97230 -1.02584 0.99262 3.12748 -1.09962 1.02401 -3.10567 -3.08651 -0.96288 1.19062 1.03788 -3.12167 -0.96816 3.09284 0.95920 -1.04005 -1.17116 2.97838 0.97913 0.95111 -1.18253 3.10140 -1.04755 3.08984 1.09435 3.13563 0.98984 -1.00565 1.03108 -1.11471 -3.11020 -1.07207 1.04752 3.12856 1.05793 -3.10566 -1.02462 3.06999 -1.09360 0.98744 -1.02148 1.10360 -3.10850 1.11334 -3.04477 -0.97368 3.12285 -1.03527 1.03582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000010 0.009309 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625049e-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 3 4 5 6 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 18 18 18 19 19 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 7 16 17 20 21 22 16 17 18 10 11 16 27 12 17 28 13 14 29 13 15 30 31 32 15 33 34 20 35 36 21 22 23 24 37 38 39 40 41 42 25 43 44 26 45 46 47 48 49 50 51 52 1.7412 1.7348 1.7175 1.5761 1.2577 1.2545 1.4824 1.5033 1.5039 1.4132 1.4219 1.4703 1.5611 1.5906 1.5271 1.1033 1.5915 1.5252 1.1032 1.5637 1.5341 1.0984 1.5643 1.5338 1.0984 1.1022 1.1058 1.3657 1.0926 1.0927 1.5359 1.1055 1.1026 1.5529 1.5533 1.5656 1.5579 1.1024 1.1068 1.1016 1.1063 1.1066 1.1013 1.5452 1.1082 1.1088 1.5432 1.108 1.106 1.1045 1.1052 1.1053 1.1057 1.1049 1.1051 -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 = 0.0 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 A106 A107 A108 4 4 4 5 5 6 1 1 1 16 16 17 10 10 10 11 11 16 9 9 9 12 12 17 9 9 9 13 13 14 10 10 10 13 13 15 11 11 11 12 12 31 11 11 15 12 12 14 2 2 8 3 3 8 8 8 8 20 20 35 21 21 21 22 22 23 4 4 4 18 18 37 5 5 5 19 19 39 6 6 6 19 19 41 19 19 19 25 25 43 19 19 19 26 26 45 23 23 23 47 47 48 24 24 24 50 50 51 1 1 1 1 1 1 4 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 7 6 7 7 20 21 22 17 18 18 11 16 27 16 27 27 12 17 28 17 28 28 13 14 29 14 29 29 13 15 30 15 30 30 12 31 32 31 32 32 15 33 33 14 34 34 8 9 9 8 10 10 20 35 36 35 36 36 22 23 24 23 24 24 18 37 38 37 38 38 19 39 40 39 40 40 19 41 42 41 42 42 25 43 44 43 44 44 26 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 105.2605 99.1325 116.3564 104.4311 113.0656 116.8497 119.0734 116.4731 116.5203 113.4154 124.4603 122.1242 103.2482 105.456 113.5878 115.192 109.953 109.3406 103.139 105.2679 113.7588 115.5771 109.6829 109.3686 98.9804 107.0621 113.5555 100.4002 118.0577 116.5572 98.7954 107.3264 113.4569 100.3965 118.0718 116.5703 93.9854 112.5447 113.5922 112.5459 113.5011 109.9458 107.451 124.662 127.6562 107.517 124.5995 127.6611 124.6678 127.3903 107.9294 123.5637 128.5178 107.9172 112.0021 107.8471 108.066 108.531 110.5135 109.8346 108.3525 105.5506 111.9321 107.9236 109.719 113.1375 109.0033 106.7525 111.3221 111.041 109.8053 108.8884 113.1977 102.938 108.8979 111.7232 109.9426 109.9136 112.8344 108.407 102.428 110.6741 111.9736 110.2005 115.8828 108.2317 108.3033 108.6289 109.2997 106.0521 115.6887 108.1322 108.5663 109.3194 108.8948 105.7856 111.9451 112.2477 109.9117 107.8393 107.4448 107.2217 112.3152 111.7801 109.9748 108.1378 107.4235 106.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 5 6 7 4 6 7 4 5 7 1 1 1 1 1 1 1 1 1 17 17 18 18 16 16 18 18 16 16 16 17 17 17 11 11 11 16 16 16 27 27 27 10 10 10 16 16 16 27 27 27 10 10 11 11 27 27 9 9 9 17 17 17 28 28 28 9 9 12 12 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 10 10 10 15 15 15 30 30 30 10 10 13 13 30 30 11 11 33 33 8 8 8 35 35 35 36 36 36 22 22 22 23 23 23 24 24 24 21 21 21 23 23 23 24 24 24 21 21 21 22 22 22 24 24 24 21 21 21 22 22 22 23 23 23 19 19 19 43 43 43 44 44 44 19 19 19 45 45 45 46 46 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 4 4 5 5 5 6 6 6 20 20 20 21 21 21 22 22 22 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 20 20 20 21 21 21 22 22 22 18 37 38 19 39 40 19 41 42 2 9 2 9 3 10 3 10 20 35 36 20 35 36 12 17 28 12 17 28 12 17 28 13 14 29 13 14 29 13 14 29 2 8 2 8 2 8 13 15 30 13 15 30 13 15 30 3 8 3 8 3 8 12 31 32 12 31 32 12 31 32 15 33 15 33 15 33 11 31 32 11 31 32 11 31 32 14 34 14 34 14 34 12 34 12 34 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 25 43 44 25 43 44 25 43 44 26 45 46 26 45 46 26 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -73.5313 178.6805 52.5116 -64.6777 39.214 167.2728 68.4437 -40.0162 -165.7276 120.2051 -119.7797 -1.0676 -53.6476 -174.4194 68.9633 55.2966 -67.65 175.8628 177.6304 -1.1648 -2.2465 178.9583 -178.9829 0.6267 0.8973 -179.4931 -96.837 143.8086 25.1252 83.2964 -36.058 -154.7414 -0.507 -122.0587 118.2207 120.7445 -0.8072 -120.5278 -119.5419 118.9064 -0.8142 -36.7589 67.1088 -162.8011 -151.1718 -47.3041 82.7859 84.7628 -171.3696 -41.2795 -177.5674 1.1854 -64.437 114.3158 59.9498 -121.2974 37.5723 -66.288 163.4611 151.8723 48.0119 -82.239 -83.954 172.1857 41.9347 179.7484 0.1642 66.6769 -112.9073 -57.6605 122.7553 59.4319 175.8602 -58.3831 -49.8986 66.5298 -167.7136 -177.6996 -61.2713 64.4854 -69.6178 105.2179 33.2288 -151.9355 162.0111 -23.1532 -59.7226 -176.1499 58.1677 49.8364 -66.591 167.7266 177.6606 61.2333 -64.4491 69.6534 -105.2789 -33.0607 152.007 -161.8667 23.2011 -0.094 174.636 -174.728 0.002 61.0767 -56.2534 -176.7304 -179.9718 62.6982 -57.7789 -59.4741 -176.8041 62.7188 62.3409 177.9962 -59.6878 177.737 -66.6077 55.7083 -58.7767 56.8786 179.1946 -63.0091 58.6651 -177.9512 -176.8477 -55.1735 68.2102 59.4665 -178.8593 -55.4757 177.2145 54.9625 -59.5945 -67.0954 170.6526 56.0956 54.4953 -67.7567 177.6863 -59.9939 177.0617 62.7336 179.682 56.7376 -57.5906 59.1064 -63.8379 -178.1661 -61.4056 60.0382 179.2735 60.6358 -177.9204 -58.6852 175.9272 -62.629 56.6062 -58.5127 63.248 -178.0884 63.8031 -174.4362 -55.7726 178.9337 -59.3056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 357.1694609999997 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13.2466 -99.5509 93.9405 10.7835 -16.4509 27.0245 -5.8666 13.6100 -9123.7525 -3165.1266 -1330.6294 331.0127 -47.8060 229.0560 45.3141 -65.5661 -1.4957 -2205.8285 -1767.5898 -739.2004 -22.5805 -23.6743 -6.8404 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 0 357.1694609999997 AuxInfo=1/0/N:25,26,23,24,14,15,18,20,13,21,22,11,12,9,10,16,17,19,8,2,3,7,4,5,6,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)(20,21)(24,25)/CRV:5.3,6.3,16.3,17.3,20.1,21.1,22.1,26.4/rA:52P4O1O1OOOO1NCCCCCC3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;s9;s9;s10;s11s12;s11;s12s14;s2s8s9;s3s8s10;s8;;s4s18;s5s19;s6s19;s19;s19;s23;s24;s9;s10;s11;s12;s13;s13;s14;s15;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3339209 0.1151927 0.0946966 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= 302 302 302 302 302 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 113198 LenC2= 19033 LenP2D= 57753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.77D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 308 308 308 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1546.39587440403 -1546.08245893310 0.313415470932 -1546.88483932132 -0.802380388222 -1547.04279289223 -0.157953570912 -1547.16167534863 -0.118882456391 -1547.17301754483 -0.011342196204 -1547.17401443058 -0.000996885751 -1547.17423547556 -0.000221044982 -1547.17424856508 -0.000013089521 -1547.17436981076 -0.000121245677 -1547.17437557292 -0.000005762158 -1547.17437303974 0.000002533174 -1547.17437653742 -0.000003497678 -1547.17437667044 -0.000000133015 -1547.17437667530 -0.000000004864 -1547.17437667558 -0.000000000274 -1547.17437667562 -0.000000000043 -1547.17437667559 0.000000000031 -1547.17437668 18 1.542966615422e+03 -9.311983524898e+03 3.379411423868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 983040000 MDV= 982829667 LenX= 982829667 LenY= 982726826 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. -1.44795905e+00 2.71566364e+00 -4.27239931e-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 51 52 15 8 8 8 8 8 8 7 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 0.016757874 -0.012139650 0.013951305 0.015514327 -0.021287159 0.037890234 -0.002940814 -0.030577883 -0.041288046 -0.044241270 0.019358651 0.025874641 0.025390149 0.003418093 0.043252332 0.016156951 -0.000286576 -0.053181710 0.037302732 -0.068130880 -0.002220627 0.006464047 -0.027501586 -0.003607626 0.002837804 0.004037357 -0.012695185 0.008789678 0.005678432 0.007294702 -0.007763632 0.011968034 0.022627124 -0.019187738 0.009198740 -0.016405948 0.003023037 0.019861259 -0.002508708 0.004077894 -0.009352039 0.016931872 -0.005224783 -0.011874889 -0.014949080 -0.011359753 0.031084146 -0.005288618 -0.007516770 0.034646720 0.014618669 0.003244563 -0.006204485 0.004666658 0.006968395 0.007167928 0.001468917 -0.017137811 -0.017481235 -0.015633262 -0.021969706 0.024738748 -0.002470756 -0.005967208 0.023995805 -0.003906968 -0.010573043 -0.008041785 -0.003611531 0.000703642 -0.010914824 0.005673610 -0.005379377 0.023096227 -0.004636991 0.023300540 0.006402968 0.000684039 0.002858576 0.003750105 0.005968452 -0.001147736 0.002442360 -0.007215650 0.005178468 0.000148372 0.005783690 0.001301898 -0.000835013 -0.007581038 -0.002204596 -0.000485325 0.000659360 0.004576729 0.006102607 -0.001801966 -0.001044377 -0.005193068 0.008834711 -0.005387399 -0.006351058 -0.006079403 -0.002328406 -0.001975228 -0.005068813 0.000261954 -0.001987018 0.005205369 -0.000820293 0.001162773 -0.009654981 0.000869936 -0.008488100 -0.001696799 0.007029927 0.000228557 0.001590895 -0.010369868 0.002311331 0.000193614 -0.011226657 0.003370424 0.002190056 0.003060179 0.002086300 -0.003215328 0.004951165 0.000687552 0.005105665 -0.008776434 -0.001282239 0.002089258 -0.002125333 0.003599371 -0.006366969 0.000211744 -0.006263056 -0.000364311 0.006535144 -0.001521069 -0.001707477 -0.001109085 -0.004679756 -0.005194102 -0.002204250 0.007059410 -0.001862448 -0.003886604 0.006711661 0.001356020 -0.002695524 -0.002598719 0.005681342 0.007221113 0.001138706 0.000621807 0.068130880 0.014395636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1547.24108980113 -1547.24110246681 -0.000012665676 -1547.24110180989 0.000000656918 -1547.24110263237 -0.000000822475 -1547.24110264165 -0.000000009284 -1547.24110264652 -0.000000004865 -1547.24110264753 -0.000000001017 -1547.24110264746 0.000000000072 -1547.24110264756 -0.000000000103 -1547.24110265 9 1.540349992842e+03 -9.117361234727e+03 3.284497946255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 983040000 MDV= 982829667 LenX= 982829667 LenY= 982726826 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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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 0.74217 1.22741 0.95280 1.02718 1.02651 0.12296 1.83117 1.83513 1.82962 0.16519 0.16289 0.16576 0.57757 0.63536 0.56007 0.26793 0.13438 0.30006 1.13247 0.85916 0.97520 0.84515 1.02692 1.28978 1.08050 0.33246 0.39673 0.23175 1.13246 0.85920 0.97418 0.83964 1.05517 1.26760 1.07849 0.36228 0.38062 0.23139 1.13219 0.85954 0.91802 0.95786 1.05023 1.24802 1.19617 0.28485 0.44823 0.42137 1.13221 0.85951 0.92402 0.93938 1.26036 1.01816 1.21000 0.46372 0.24274 0.41414 1.13220 0.85951 0.92166 0.94077 1.28528 1.04061 1.16678 0.48139 0.26870 0.37678 1.13259 0.85907 0.96314 0.98777 1.16423 1.02556 1.18708 0.44327 0.34942 0.46931 1.15919 0.83089 0.83478 0.65992 1.10203 1.00205 1.01046 0.38118 0.10919 0.03902 1.17425 0.81395 0.72197 0.61469 0.89686 0.90104 0.86210 0.14888 0.17717 0.00506 1.17425 0.81397 0.72208 0.61255 0.88179 0.89307 0.88574 0.10228 0.15835 0.06027 1.17430 0.81407 0.72950 0.58461 0.84336 0.86884 0.92574 0.02537 0.05341 0.19794 1.17430 0.81408 0.72950 0.58574 0.84962 0.86216 0.92619 0.03991 0.03342 0.20485 1.17434 0.81405 0.73117 0.63264 0.92819 0.89536 0.83377 0.33356 0.12051 0.09177 1.17442 0.81402 0.75496 0.51179 0.80277 0.85511 0.94373 0.14786 0.15023 0.08035 1.17442 0.81402 0.75476 0.51181 0.82581 0.86252 0.91379 0.20374 0.16740 0.00886 1.17447 0.81393 0.79474 0.22507 0.76582 0.89983 0.85330 0.11628 0.12632 0.06773 1.17447 0.81393 0.79492 0.22803 0.75491 0.91160 0.85211 0.15804 0.13463 0.07112 1.17421 0.81421 0.73314 0.64158 0.89359 0.79050 0.99635 0.07718 0.08874 0.20088 1.17431 0.81399 0.72556 0.47082 0.88014 0.86942 0.85325 -0.02999 -0.01111 -0.12535 1.17432 0.81418 0.74596 0.60363 0.85068 0.92268 0.85183 0.03515 0.14788 0.10570 1.17432 0.81401 0.73783 0.67686 0.95528 0.71890 0.94615 0.20912 0.06346 0.14267 1.17434 0.81398 0.74088 0.66755 0.93391 0.71327 0.96831 0.18702 0.05935 0.19351 1.17423 0.81416 0.72099 0.64619 0.91319 0.87542 0.89779 0.18348 0.10840 0.13027 1.17422 0.81418 0.72170 0.62587 0.85691 0.92965 0.90383 0.08107 0.16900 0.12482 1.17418 0.81433 0.72325 0.68729 0.93270 0.91777 0.88565 0.24892 0.22083 0.14351 1.17418 0.81432 0.72304 0.69202 0.92017 0.91385 0.90359 0.23183 0.20843 0.18388 0.51691 0.20206 0.51644 0.19598 0.52118 0.20604 0.52119 0.20584 0.51600 0.20754 0.52220 0.24577 0.51863 0.21831 0.51871 0.21878 0.50973 0.23216 0.50955 0.22703 0.51882 0.23393 0.51548 0.22480 0.51825 0.22415 0.51797 0.23992 0.52126 0.26012 0.51902 0.22126 0.51840 0.24639 0.51886 0.28762 0.51962 0.26227 0.51517 0.23447 0.51637 0.24070 0.51854 0.25394 0.51450 0.25870 0.51892 0.25693 0.51766 0.23741 0.51404 0.25511 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 P O O O O O O N 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 1.435826 -0.170116 -0.181028 -0.516480 -0.464262 -0.473676 -0.581436 -0.128700 -0.315977 -0.304340 -0.217134 -0.219767 -0.555373 -0.235250 -0.237128 0.162511 0.106241 -0.410380 0.378962 -0.252015 -0.438605 -0.452109 -0.464132 -0.401257 -0.748419 -0.765309 0.281033 0.287576 0.272784 0.272967 0.276461 0.232034 0.263057 0.262510 0.258104 0.263419 0.247250 0.259720 0.257603 0.242114 0.218620 0.259720 0.235209 0.193523 0.218115 0.250357 0.242927 0.227523 0.226797 0.224148 0.244924 0.230857 0.00000 -18.77265 -18.74986 -14.07205 -10.03383 -10.03103 -9.97174 -9.96001 -9.95793 -9.95306 -9.94355 -9.94283 -9.93853 -9.93808 -9.92698 -9.92088 -9.92038 -9.91988 -9.90445 -9.89334 -9.89260 -9.88424 -6.48509 -4.70160 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0.22080 1.17423 0.81436 0.72205 0.70244 0.91076 0.91957 0.87790 0.22119 0.23644 0.15845 0.51145 0.19853 0.51130 0.19761 0.51725 0.22014 0.51694 0.21654 0.51330 0.21997 0.51600 0.25603 0.51207 0.23325 0.51192 0.23260 0.50579 0.24237 0.50813 0.24425 0.51234 0.22800 0.51082 0.24933 0.51486 0.24871 0.50894 0.21537 0.51127 0.23695 0.51481 0.24626 0.51372 0.27967 0.51133 0.25258 0.51460 0.28500 0.51178 0.25129 0.51185 0.25959 0.51268 0.26988 0.51029 0.26810 0.51268 0.27111 0.51220 0.25677 0.51022 0.26558 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 P O O O O O O N 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 1.380859 -0.242170 -0.204268 -0.513483 -0.480839 -0.484604 -0.582081 -0.157049 -0.294460 -0.284955 -0.218466 -0.219155 -0.520744 -0.225027 -0.225331 0.194142 0.149893 -0.363783 0.317386 -0.266722 -0.432368 -0.395913 -0.434051 -0.372422 -0.722959 -0.737382 0.290019 0.291093 0.262613 0.266521 0.266733 0.227968 0.254672 0.255482 0.251838 0.247618 0.259659 0.239846 0.236423 0.275689 0.251779 0.238932 0.206609 0.236091 0.200394 0.236926 0.228561 0.217435 0.221610 0.216218 0.231032 0.224193 0.00000 -1.97482888e+00 2.38074588e+00 1.01910610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0195 6.0513 2.5903 8.2779 -166.3924 -169.6670 -164.4180 10.3321 13.1777 -12.6428 0.4334 -2.8412 2.4078 10.3321 13.1777 -12.6428 -158.6645 27.1880 149.1739 -45.0085 110.9272 72.3389 -63.9174 13.9684 70.7377 -0.8745 -10856.1582 -3244.5704 -1245.7831 -22.6414 -12.6055 -144.6314 -438.1319 -146.2595 -377.4176 -2601.9712 -2085.4465 -766.4062 -289.2267 -52.7473 -22.4529 0 -1547.2411026 4.959E-9 1.854E-5 0.3221927,-2.1123427,1.79015,7.6816264,9.7972928,-9.3996012 C01 [X(C18H26N1O6P1)] -1.9748289 2.3807459 1.0191061 @ 0.000113908 0.000018796 -0.000029509 -0.000002003 0.000008132 -0.000005160 -0.000001148 0.000031043 0.000024194 -0.000075489 -0.000024189 0.000005204 0.000018998 0.000019725 0.000003858 0.000025766 -0.000061516 0.000046190 -0.000017727 0.000014925 0.000001722 0.000010724 0.000016455 0.000002492 -0.000007100 -0.000030301 0.000008101 -0.000039340 0.000037744 0.000033349 0.000016078 -0.000007185 0.000014895 0.000027445 -0.000006735 -0.000027499 -0.000022557 0.000009033 -0.000012230 0.000012768 0.000033900 -0.000019113 -0.000005629 -0.000006306 0.000009482 -0.000017790 -0.000005389 0.000018008 -0.000007498 -0.000045036 -0.000039008 -0.000011922 -0.000028176 0.000002337 0.000022885 -0.000009480 0.000003958 -0.000033291 0.000007967 0.000012317 -0.000021231 -0.000018635 -0.000004786 -0.000021968 0.000004094 -0.000019025 -0.000001413 0.000010039 -0.000013254 -0.000009444 -0.000004627 -0.000010850 0.000006232 -0.000007606 0.000005366 -0.000002555 0.000001260 0.000001533 -0.000003198 0.000012780 -0.000005757 0.000023125 -0.000005843 -0.000007377 0.000001788 0.000007103 -0.000007706 -0.000002603 0.000007847 0.000005530 0.000005343 0.000006104 -0.000003032 0.000005331 -0.000000645 -0.000002987 -0.000000997 0.000003481 -0.000001494 -0.000001604 0.000010602 -0.000000131 -0.000004688 0.000019378 0.000025998 0.000001876 -0.000001837 0.000000803 -0.000001432 0.000003851 0.000007342 0.000002936 0.000002491 -0.000013004 -0.000000433 0.000002474 0.000004446 0.000004058 0.000012780 0.000001644 0.000012009 -0.000000444 -0.000003165 -0.000003032 -0.000011693 -0.000006783 -0.000005468 0.000003994 0.000003172 0.000002892 -0.000004845 0.000009508 -0.000003368 -0.000008588 0.000001682 0.000001662 -0.000007659 0.000004027 0.000001362 -0.000000277 -0.000007780 0.000002737 0.000000005 -0.000004755 0.000008355 0.000000131 -0.000010298 0.000001990 -0.000003177 -0.000003220 -0.000005548 0.000000372 0.000001896 0.000000207 -0.000006318 -0.000001130 357.1694609999997 AuxInfo=1/0/N:25,26,23,24,14,15,18,20,13,21,22,11,12,9,10,16,17,19,8,2,3,7,4,5,6,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)(20,21)(24,25)/CRV:5.3,6.3,16.3,17.3,20.1,21.1,22.1,26.4/rA:52P4O1O1OOOO1NCCCCCC3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;s9;s9;s10;s11s12;s11;s12s14;s2s8s9;s3s8s10;s8;;s4s18;s5s19;s6s19;s19;s19;s23;s24;s9;s10;s11;s12;s13;s13;s14;s15;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000226443 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H26NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.1694609999997 0 1 AuxInfo=1/0/N:25,26,23,24,14,15,18,20,13,21,22,11,12,9,10,16,17,19,8,2,3,7,4,5,6,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)(20,21)(24,25)/CRV:5.3,6.3,16.3,17.3,20.1,21.1,22.1,26.4/rA:52P4O1O1OOOO1NCCCCCC3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;s9;s9;s10;s11s12;s11;s12s14;s2s8s9;s3s8s10;s8;;s4s18;s5s19;s6s19;s19;s19;s23;s24;s9;s10;s11;s12;s13;s13;s14;s15;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20390.inp" -scrdir="/scratch/" chk=000226443-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 000226443 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 31 16 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 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| 0.000299 0.000088 0.072848 0.023977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.327870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2745.2721294838 320 740 320 102 102 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 52 52 52 1.00e+00 60 F C18H26NO6P 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 0 357.1694609999997 AuxInfo=1/0/N:25,26,23,24,14,15,18,20,13,21,22,11,12,9,10,16,17,19,8,2,3,7,4,5,6,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)(20,21)(24,25)/CRV:5.3,6.3,16.3,17.3,20.1,21.1,22.1,26.4/rA:52P4O1O1OOOO1NCCCCCC3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;s9;s9;s10;s11s12;s11;s12s14;s2s8s9;s3s8s10;s8;;s4s18;s5s19;s6s19;s19;s19;s23;s24;s9;s10;s11;s12;s13;s13;s14;s15;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3339209 0.1151927 0.0946966 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= 22578 NPrTT= 113198 LenC2= 19033 LenP2D= 57753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.77D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 308 308 308 308 308 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1546.48798738914 -1545.93909126074 0.548896128395 -1546.78693397403 -0.847842713286 -1547.05194958538 -0.265015611354 -1547.20691159140 -0.154962006020 -1547.23137213802 -0.024460546620 -1547.23986777249 -0.008495634469 -1547.24059262413 -0.000724851636 -1547.24066499784 -0.000072373712 -1547.24067250042 -0.000007502580 -1547.24106930183 -0.000396801407 -1547.24107234400 -0.000003042172 -1547.24107044945 0.000001894550 -1547.24107484742 -0.000004397971 -1547.24107497377 -0.000000126350 -1547.24107497916 -0.000000005390 -1547.24107497956 -0.000000000399 -1547.24107497971 -0.000000000156 -1547.24107497964 0.000000000074 -1547.24107498 19 1.540350287921e+03 -9.117361981364e+03 3.284498488980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 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= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 3.32D+02 4.30D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.38D+02 2.27D+00. 156 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 4.17D-01 1.03D-01. 156 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.90D-04 1.11D-03. 102 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 2.79D-08 1.02D-05. 8 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 2.40D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.26D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 737 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.365 11.295 243.441 6.874 -4.205 180.278 402.893 49.015 461.494 13.621 -2.699 334.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10161.100S Tue Jan 9 08:39:53 2018 -76.51599 -18.79627 -18.79573 -18.79380 -18.77457 -18.77263 -18.74985 -14.07202 -10.03382 -10.03101 -9.97174 -9.96002 -9.95792 -9.95305 -9.94354 -9.94283 -9.93854 -9.93809 -9.92697 -9.92089 -9.92038 -9.91988 -9.90445 -9.89335 -9.89260 -9.88424 -6.48509 -4.70160 -4.70122 -4.70088 -0.99506 -0.98611 -0.97529 -0.93666 -0.92634 -0.89370 -0.88466 -0.83418 -0.76163 -0.74756 -0.69786 -0.68765 -0.67892 -0.66746 -0.65985 -0.62994 -0.61687 -0.61255 -0.58782 -0.56452 -0.56347 -0.54107 -0.53084 -0.51089 -0.49437 -0.49372 -0.48527 -0.46555 -0.46128 -0.45447 -0.44249 -0.43954 -0.42732 -0.42084 -0.41913 -0.41289 -0.40858 -0.40114 -0.39451 -0.38801 -0.37793 -0.37364 -0.36963 -0.36561 -0.36296 -0.36281 -0.35685 -0.35455 -0.35252 -0.34479 -0.34269 -0.33343 -0.32924 -0.32540 -0.32050 -0.31809 -0.31519 -0.31015 -0.30447 -0.29910 -0.28805 -0.28445 -0.27720 -0.26533 -0.25945 -0.25353 -0.24862 -0.24678 -0.24274 -0.23542 -0.23350 -0.22771 -0.08583 -0.06214 -0.04941 -0.03980 0.00274 0.01793 0.05625 0.06335 0.06789 0.07446 0.07563 0.07873 0.08315 0.08908 0.09268 0.09344 0.09955 0.10434 0.10505 0.10728 0.10983 0.11326 0.11767 0.12179 0.12557 0.12871 0.13253 0.13525 0.14130 0.14335 0.14514 0.14862 0.15189 0.15958 0.16099 0.16477 0.16679 0.17195 0.17569 0.17935 0.18222 0.18600 0.18710 0.19489 0.20030 0.20290 0.21393 0.21804 0.22198 0.22783 0.23011 0.23445 0.23750 0.24102 0.24546 0.25432 0.25953 0.26344 0.26646 0.27014 0.27864 0.28743 0.29284 0.29845 0.30696 0.30939 0.31143 0.31815 0.32362 0.32762 0.33441 0.33924 0.35109 0.35614 0.35784 0.36429 0.36792 0.37217 0.37436 0.38162 0.38848 0.39595 0.39831 0.40370 0.40690 0.40884 0.41494 0.42073 0.42562 0.43165 0.44526 0.45305 0.46102 0.46332 0.46918 0.47601 0.48160 0.49658 0.50151 0.50629 0.51012 0.51832 0.52474 0.53451 0.53503 0.54227 0.54494 0.56388 0.57555 0.58301 0.59493 0.60369 0.60976 0.62327 0.64149 0.65568 0.66160 0.67039 0.68061 0.69329 0.71162 0.73666 0.75805 0.77761 0.79448 0.79764 0.80456 0.80815 0.82852 0.83797 0.84945 0.87041 0.87997 0.88849 0.89291 0.89706 0.91404 0.93475 0.95412 0.95861 0.96075 0.98421 0.99032 0.99645 1.00350 1.00861 1.01576 1.02625 1.03682 1.03977 1.04849 1.05528 1.07055 1.08033 1.09652 1.11042 1.11226 1.12526 1.13313 1.13858 1.14256 1.15054 1.15999 1.16577 1.17935 1.18992 1.19991 1.21240 1.22663 1.23031 1.24218 1.25812 1.27859 1.30366 1.33988 1.35595 1.37938 1.39160 1.40551 1.44747 1.47739 1.49758 1.56820 1.62139 1.63752 1.69542 1.78098 1.79287 4.63413 4.68072 4.75519 6.25068 22.32649 22.44983 22.45875 22.46531 22.48497 22.55136 22.57448 22.58654 22.60226 22.60522 22.61054 22.61915 22.64072 22.65402 22.65593 22.67767 22.68312 22.69738 31.47837 41.45376 41.46447 41.50120 41.53591 41.56676 41.57383 166.60777 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 P O O O O O O N 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 1.380934 -0.242243 -0.204282 -0.513538 -0.480975 -0.484613 -0.582149 -0.157061 -0.294497 -0.284814 -0.218708 -0.219373 -0.520659 -0.225034 -0.225226 0.194453 0.149923 -0.363943 0.317828 -0.266561 -0.432084 -0.395987 -0.434232 -0.372954 -0.723090 -0.737317 0.290014 0.291012 0.262686 0.266570 0.266742 0.227957 0.254686 0.255456 0.251849 0.247640 0.259665 0.239798 0.236375 0.275621 0.251751 0.238929 0.206671 0.236125 0.200479 0.236995 0.228607 0.217472 0.221636 0.216233 0.231028 0.224204 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 P O O O O O O N C C C C C C C C C C C C C C C C C C 1.380934 -0.242243 -0.204282 -0.513538 -0.480975 -0.484613 -0.582149 -0.157061 -0.004483 0.006198 0.043978 0.047197 -0.025960 0.029652 0.030230 0.194453 0.149923 0.135546 0.317828 0.232901 0.079912 0.094693 0.008564 0.064520 -0.055375 -0.065852 0.00000 -1.78775381e+00 2.70162827e+00 3.36070055e-01 2.59365077e+02 1.12953622e+01 2.43441099e+02 6.87437684e+00 -4.20480523e+00 1.80277653e+02 -9.5202 -3.4456 -0.0013 0.0007 0.0009 4.0519 21.7277 29.2270 31.2276 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 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 19.9639 28.7363 31.0162 43.7391 56.1013 67.2783 75.5564 82.0641 93.5080 101.6418 114.7674 152.1933 158.0961 172.5274 191.8378 219.8574 221.9321 226.0397 243.6058 247.1331 282.6241 295.5765 300.6151 312.2999 332.6770 336.3787 351.2603 375.9369 390.4353 403.0743 405.5532 419.7488 447.5229 452.9482 489.2232 524.2606 550.1212 561.1132 568.4768 596.1885 600.2447 618.6316 668.0116 693.1207 696.7163 720.0593 722.8870 728.6955 762.4738 765.4760 783.1868 788.7223 833.8824 852.5022 856.1935 875.5579 886.8844 892.9526 906.9601 919.7131 926.4347 928.5621 940.1122 949.3423 951.8637 959.2762 972.6388 982.8609 984.9209 1002.2391 1021.7251 1027.5562 1051.0308 1055.3038 1061.4253 1073.5407 1082.6445 1087.5700 1094.8789 1106.0817 1116.9888 1121.1901 1148.5734 1159.8538 1167.6294 1172.7104 1186.5398 1187.1023 1220.4793 1225.6153 1244.9679 1251.7323 1253.4269 1260.0642 1264.2198 1275.2177 1283.2053 1290.9428 1313.2461 1317.5972 1327.6040 1332.9453 1344.9242 1348.8463 1352.7626 1364.7288 1365.6097 1381.7658 1393.5597 1396.5590 1430.6949 1453.6854 1464.8891 1466.7847 1469.6314 1470.7054 1479.9116 1483.4319 1489.8345 1491.2345 1496.0709 1581.2720 1617.9289 1684.2132 2975.9288 2982.8826 2983.6128 2990.3747 3007.3366 3007.7805 3010.1689 3011.0254 3024.4640 3024.7906 3041.6336 3043.2514 3057.1795 3073.9656 3074.9055 3078.3777 3082.1659 3085.5434 3093.5324 3094.6583 3100.7347 3103.2898 3105.6332 3112.7733 3165.4047 3197.2718 4.9305 5.4777 4.4460 5.7810 6.4203 5.1579 2.8128 4.7690 3.8869 2.2933 3.9392 6.5721 3.9795 2.0759 3.8843 3.7524 1.7034 2.0119 6.6375 2.9783 2.3218 2.0575 3.3717 2.2969 5.7389 8.4695 4.0942 3.7287 2.5828 4.6129 4.8608 3.7811 2.1612 3.9835 3.2754 3.4982 4.1032 4.5401 4.0991 4.0709 4.4554 6.1234 6.9892 5.4208 7.0546 2.8629 1.9849 5.4010 1.2764 4.7083 3.5648 1.2856 2.4815 2.9592 2.9643 3.6327 6.2700 2.8642 2.2028 2.4873 1.7262 1.7128 2.0282 2.9403 2.3436 2.5909 1.7845 2.0559 1.8846 1.5437 1.7684 3.1712 1.9761 2.8115 1.7416 2.2267 1.2078 7.2515 3.3476 2.5085 1.0911 1.5384 1.9281 2.2047 2.1440 1.7713 1.4664 1.7969 1.4330 1.3491 1.2749 1.6262 1.3836 1.3459 1.3431 1.6066 1.1931 1.6065 1.3245 1.6796 1.7934 1.2068 3.0121 1.4801 1.4425 1.4658 1.3473 1.2839 1.2151 1.2027 1.1061 1.0783 1.0785 1.0682 1.0630 1.1026 1.0594 1.0485 1.0562 1.0532 1.0736 5.7722 12.0429 11.4726 1.0585 1.0372 1.0371 1.0618 1.0614 1.0608 1.0613 1.0618 1.0994 1.0614 1.0975 1.0850 1.0860 1.0991 1.0983 1.1006 1.1001 1.1050 1.1050 1.1042 1.1046 1.1033 1.0891 1.0934 1.0879 1.1096 0.0012 0.0027 0.0025 0.0065 0.0119 0.0138 0.0095 0.0189 0.0200 0.0140 0.0306 0.0897 0.0586 0.0364 0.0842 0.1069 0.0494 0.0606 0.2321 0.1072 0.1093 0.1059 0.1795 0.1320 0.3742 0.5646 0.2976 0.3105 0.2320 0.4416 0.4710 0.3925 0.2550 0.4815 0.4619 0.5665 0.7316 0.8422 0.7805 0.8525 0.9458 1.3807 1.8376 1.5344 2.0176 0.8746 0.6111 1.6897 0.4372 1.6254 1.2883 0.4712 1.0167 1.2671 1.2803 1.6408 2.9057 1.3456 1.0676 1.2396 0.8729 0.8701 1.0561 1.5613 1.2511 1.4047 0.9947 1.1702 1.0771 0.9136 1.0877 1.9728 1.2862 1.8448 1.1561 1.5120 0.8341 5.0535 2.3644 1.8082 0.8020 1.1394 1.4986 1.7474 1.7222 1.4352 1.2164 1.4919 1.2577 1.1940 1.1642 1.5012 1.2807 1.2591 1.2648 1.5393 1.1575 1.5774 1.3459 1.7180 1.8624 1.2633 3.2101 1.5866 1.5553 1.6085 1.4803 1.4443 1.3903 1.3821 1.3340 1.3426 1.3636 1.3541 1.3527 1.4051 1.3670 1.3594 1.3812 1.3799 1.4158 8.5037 18.5738 19.1737 5.5234 5.4373 5.4397 5.5945 5.6559 5.6545 5.6658 5.6717 5.9251 5.7219 5.9821 5.9205 5.9805 6.1190 6.1182 6.1449 6.1572 6.1983 6.2304 6.2303 6.2572 6.2601 6.1888 6.2419 6.4226 6.6829 1.1642 0.0565 1.0058 1.0448 0.1103 3.7449 0.1712 0.7668 1.0632 0.9779 1.5938 11.1871 4.9751 1.2033 3.4517 2.2379 0.4880 0.5949 1.2318 1.8411 0.9299 0.8104 8.9893 1.2472 15.3198 33.8090 15.7780 8.9909 8.4050 5.3311 10.7627 8.5382 2.8740 10.9115 3.6080 4.5381 0.0555 6.3290 7.9949 27.1638 11.6590 4.4604 177.4530 17.5352 85.2831 10.0200 51.8403 41.7503 21.0766 3.4868 6.3335 11.6444 26.5383 13.7031 11.0088 36.5619 17.2673 28.1655 7.1952 121.4311 31.1483 3.5882 29.9671 1.3028 35.2361 89.1180 23.7307 37.3063 31.6243 3.0767 2.4459 26.6522 22.9453 3.7854 40.2709 3.6569 12.2131 110.6839 38.8419 33.8995 0.6411 31.6215 0.1567 1.9657 82.6897 11.2589 0.0931 2.3869 14.6191 2.3292 7.8536 1.2804 3.1696 0.4146 0.6356 2.4757 1.3313 1.2814 2.3544 75.9860 8.9823 1.0224 126.2248 1.6105 1.0189 40.5483 34.9521 3.8437 23.7075 16.0524 27.7958 6.8582 5.3138 8.7705 5.0715 9.1147 16.9305 7.9978 9.3656 11.7051 7.2368 1.2701 592.5926 42.2706 15.5670 32.8130 19.7238 27.8593 24.5998 18.2745 12.7442 41.2792 11.9599 20.6440 5.2175 3.8376 8.2110 28.0777 53.9866 45.5756 44.8429 4.3293 14.1407 26.9349 14.9906 6.8489 33.2475 14.5100 2.2648 8.0554 15 8 8 8 8 8 8 7 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 0.03 -0.01 0.06 -0.02 0.00 -0.03 -0.02 0.00 -0.11 0.04 -0.02 -0.09 -0.07 0.06 0.05 0.11 -0.06 0.04 0.03 -0.02 0.18 -0.01 -0.01 -0.08 -0.05 0.05 0.03 -0.05 0.05 0.00 -0.04 0.01 0.12 -0.04 0.01 0.07 -0.06 0.04 0.14 0.00 -0.07 0.11 0.00 -0.07 0.08 -0.03 0.01 -0.03 -0.03 0.01 -0.07 -0.01 -0.04 -0.12 0.02 0.01 -0.03 -0.02 -0.02 -0.15 -0.05 0.07 -0.03 0.10 -0.05 -0.05 0.03 0.02 -0.13 0.02 -0.01 0.06 0.09 -0.03 -0.15 -0.04 0.05 0.08 -0.09 0.10 0.04 -0.08 0.10 -0.01 -0.04 0.02 0.16 -0.04 0.02 0.06 -0.05 0.02 0.20 -0.09 0.11 0.14 0.03 -0.11 0.12 0.03 -0.11 0.05 -0.01 -0.05 -0.13 0.00 -0.06 -0.10 -0.03 0.04 -0.19 -0.06 -0.08 -0.17 -0.09 0.11 -0.02 -0.05 0.09 -0.09 0.10 -0.05 -0.11 0.14 -0.09 -0.05 -0.03 0.07 -0.13 0.03 0.04 -0.19 0.08 -0.05 0.05 0.03 -0.02 0.13 0.09 -0.04 -0.09 0.14 -0.08 -0.16 0.09 -0.01 -0.22 -0.03 0.07 0.01 -0.10 0.11 0.10 -0.04 0.02 0.15 -0.01 -0.02 0.04 -0.01 0.00 0.25 0.04 0.00 -0.22 -0.01 0.03 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