Gaussian 09 GINC-KIMIK2027 CBGUSER 000230945 EM64L-G09RevD.01 3-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 359.24210319999975 0 1 AuxInfo=1/0/N:26,28,21,17,23,14,13,20,11,15,24,16,22,27,25,8,9,7,18,19,12,6,10,1,3,5,4,2/CRV:11.3,13.3,14.3,15.3,19.3,25.1,26.1,27.1/rA:59FOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s1s16s18;s12;s12;s3s10;s20;s18;s4s23s24;s22;s2s5;s27;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s21;s21;s23;s23;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31040.inp" -scrdir="/scratch/" chk=000230945.chk nprocshared=4 mem=7GB #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 000230945 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 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 26 27 28 28 28 19 10 27 22 25 27 7 10 11 17 8 13 29 9 16 30 12 14 31 15 22 14 32 33 18 20 21 15 34 35 36 37 38 39 19 40 41 42 43 44 19 24 45 23 46 47 48 49 50 26 25 51 52 25 53 54 55 56 28 57 58 59 1.3737 1.4615 1.3792 1.2094 1.2107 1.2066 1.563 1.5733 1.5366 1.5339 1.5342 1.5378 1.1232 1.5596 1.537 1.1188 1.5638 1.5434 1.1191 1.5454 1.5444 1.5381 1.1084 1.1048 1.5324 1.5533 1.5405 1.5455 1.1012 1.1031 1.1075 1.1093 1.109 1.1035 1.5375 1.1078 1.1093 1.0956 1.0966 1.0995 1.5157 1.3377 1.1172 1.5259 1.1089 1.1104 1.0963 1.0968 1.0962 1.4952 1.5166 1.1082 1.1088 1.4824 1.0933 1.0967 1.0999 1.1045 1.4891 1.1012 1.1026 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 10 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 2 2 2 6 6 15 6 6 6 14 14 32 9 9 9 18 18 20 7 7 7 15 15 34 9 9 9 11 11 36 10 10 10 13 13 38 8 8 8 19 19 40 6 6 6 42 42 43 12 12 19 1 1 1 16 16 18 12 12 12 23 23 46 12 12 12 48 48 49 3 3 10 20 20 20 25 25 51 18 18 25 4 4 23 22 22 22 54 54 55 2 2 5 27 27 27 57 57 58 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 27 10 11 17 11 17 17 8 13 29 13 29 29 9 16 30 16 30 30 12 14 31 14 31 31 6 15 22 15 22 22 14 32 33 32 33 33 18 20 21 20 21 21 15 34 35 34 35 35 11 36 37 36 37 37 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 19 24 24 16 18 45 18 45 45 23 46 47 46 47 47 48 49 50 49 50 50 10 26 26 25 51 52 51 52 52 25 53 53 23 24 24 54 55 56 55 56 56 5 28 28 57 58 59 58 59 59 121.4528 100.0767 107.9821 113.6174 116.1406 108.3055 110.4796 110.717 103.9947 107.4192 119.5548 107.7065 106.8404 107.2285 111.2248 109.4466 111.4346 108.8996 108.566 111.0822 110.941 107.8194 112.1943 106.8341 107.7266 103.2228 110.9413 110.1839 105.0139 113.8556 113.1106 109.9557 109.8453 110.835 110.5074 109.9018 105.7248 106.1158 111.2323 111.833 111.1536 109.4411 107.1084 104.3043 111.896 111.6921 111.5272 111.0071 106.5231 113.2463 109.8883 109.2243 109.3058 109.1765 105.722 107.2162 110.1832 111.0295 111.0942 111.8327 105.5329 110.57 110.0181 110.4286 110.2297 110.1535 105.3206 111.8885 111.377 112.2687 107.362 106.686 106.9446 112.8548 123.768 123.2231 108.1367 111.0817 104.9745 109.0394 112.0922 111.433 113.9772 109.7672 109.2195 109.587 108.5611 105.3646 111.3906 111.3944 112.3377 107.2205 106.6633 107.5492 120.0628 122.7823 117.143 109.8532 111.416 110.7524 109.0998 110.1082 105.5232 122.8594 123.3187 113.8084 122.2536 123.0542 114.6552 113.2651 111.2005 109.7084 108.5847 107.5886 106.1888 122.6411 108.2572 129.0964 112.7552 110.5145 110.8533 107.5398 108.0564 106.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 27 27 27 10 10 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 16 16 16 30 30 30 7 7 7 9 9 9 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 12 12 12 31 31 31 2 2 2 6 6 6 22 22 22 2 2 6 6 15 15 6 6 6 32 32 32 33 33 33 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 34 34 34 35 35 35 8 8 8 40 40 40 41 41 41 12 12 12 24 24 24 12 12 19 19 12 12 12 46 46 46 47 47 47 3 3 3 10 10 10 20 20 51 51 52 52 18 18 53 53 2 2 2 5 5 5 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 10 10 10 27 27 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 6 15 22 5 28 8 13 29 8 13 29 8 13 29 2 15 22 2 15 22 2 15 22 14 32 33 14 32 33 14 32 33 42 43 44 42 43 44 42 43 44 9 16 30 9 16 30 9 16 30 15 34 35 15 34 35 15 34 35 12 14 31 12 14 31 12 14 31 19 40 41 19 40 41 19 40 41 18 20 21 18 20 21 18 20 21 11 36 37 11 36 37 11 36 37 13 38 39 13 38 39 13 38 39 3 26 3 26 3 26 9 36 37 9 36 37 9 36 37 19 24 19 24 19 24 23 46 47 23 46 47 23 46 47 48 49 50 48 49 50 48 49 50 10 38 39 10 38 39 10 38 39 1 18 45 1 18 45 1 18 45 1 16 45 1 16 45 25 53 25 53 25 51 52 25 51 52 25 51 52 54 55 56 54 55 56 4 24 4 24 4 24 4 23 4 23 57 58 59 57 58 59 -173.2535 -61.2385 64.8082 -5.1087 175.6633 173.7135 44.0894 -68.9344 -64.4068 165.9691 52.9453 58.5078 -71.1162 175.8599 80.338 -35.9665 -160.2263 -35.5426 -151.8471 83.8931 -160.4933 83.2021 -41.0577 57.7991 -64.0231 179.5127 169.1577 47.3355 -69.1287 -67.0097 171.1681 54.7039 -170.5678 -50.3947 69.5056 79.202 -160.6249 -40.7246 -49.0356 71.1375 -168.9622 62.8541 -175.0809 -55.1237 -176.37 -54.3051 65.6521 -54.3216 67.7434 -172.2994 -35.493 -156.197 84.4789 -159.5784 79.7176 -39.6065 77.9465 -42.7575 -162.0816 177.882 -56.5966 61.1425 55.9482 -178.5304 -60.7913 -63.7848 61.7367 179.4758 -174.1537 63.8541 -51.9809 -54.5619 -176.5541 67.6109 65.3684 -56.6238 -172.4589 -57.1905 -178.2042 62.0832 177.9912 56.9774 -62.7352 60.1512 -60.8625 179.4249 54.1465 -68.404 176.0444 179.0427 56.4922 -59.0594 -63.6491 173.8005 58.2488 -95.6016 143.3783 26.8272 15.2662 -105.7539 137.695 139.997 18.9769 -97.5742 -159.481 21.7436 85.1129 -93.6624 -34.6679 146.5568 -54.6769 68.1964 -176.6015 66.7502 -170.3765 -55.1744 -176.9451 -54.0718 61.1302 61.9519 -113.6564 -176.9837 7.408 -58.879 125.5127 80.3799 -42.9669 -158.0198 -37.6315 -160.9783 83.9688 -157.1373 79.516 -35.537 72.61 -167.7238 -46.9871 -170.0984 -50.4322 70.3046 -49.4979 70.1683 -169.0949 12.2936 132.7365 -109.6342 133.2436 -106.3134 11.3159 -108.1383 12.3047 129.9339 177.4596 56.5658 -67.3012 -60.6726 178.4336 54.5666 55.1257 -65.7681 170.3649 178.3504 -62.5744 61.6818 -6.0136 113.0615 -122.6823 3.2231 -178.2017 -171.9382 6.637 56.7381 -64.2802 178.5879 -179.8173 59.1644 -57.9676 -65.2258 173.7559 56.624 -152.3379 -29.7314 87.4364 26.4014 149.0079 -93.8243 137.0267 -45.1241 -100.5712 77.2779 14.7935 -167.3573 -165.6531 16.5171 15.6482 -162.1816 3.6988 -116.6907 124.9944 -175.4635 64.147 -54.1679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 22913 LenP2D= 70825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.79D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00187 0.00233 0.00303 0.00402 0.00421 0.00487 0.00519 0.00570 0.00735 0.00879 0.00914 0.01074 0.01387 0.01477 0.01585 0.01732 0.01971 0.02137 0.02380 0.02570 0.02653 0.02841 0.03136 0.03308 0.03434 0.03540 0.03803 0.03870 0.04163 0.04326 0.04412 0.04519 0.04580 0.04649 0.04698 0.04756 0.04820 0.04881 0.04977 0.05068 0.05149 0.05247 0.05259 0.05293 0.05336 0.05429 0.05540 0.05588 0.05650 0.05728 0.05827 0.05924 0.06230 0.06562 0.06904 0.07017 0.07089 0.07173 0.07279 0.07336 0.07627 0.07725 0.07773 0.07991 0.08075 0.08199 0.08341 0.08469 0.08681 0.08981 0.09156 0.09903 0.09990 0.10363 0.10667 0.11314 0.11978 0.12315 0.13034 0.14196 0.14843 0.14857 0.15066 0.15653 0.15822 0.15968 0.15979 0.15995 0.16006 0.16046 0.16106 0.16227 0.16256 0.16321 0.16517 0.16850 0.17430 0.18007 0.19242 0.19619 0.19825 0.20565 0.20970 0.21635 0.22472 0.23339 0.24919 0.25083 0.25291 0.25701 0.26088 0.26232 0.26549 0.26673 0.27243 0.27401 0.27705 0.27977 0.28176 0.28309 0.28526 0.28646 0.28780 0.29059 0.29333 0.29880 0.30038 0.30464 0.30707 0.31407 0.31703 0.31871 0.31943 0.32524 0.32611 0.32686 0.32694 0.32721 0.32764 0.32796 0.32834 0.32844 0.32963 0.33005 0.33146 0.33194 0.33265 0.33378 0.33480 0.33524 0.33547 0.33597 0.33676 0.33726 0.33842 0.33945 0.34056 0.34103 0.34122 0.34183 0.34369 0.34440 0.35049 0.35327 0.39194 0.49624 0.54930 0.85465 0.96834 0.99718 RFO step: Lambda=-5.20373684D-08. 1 2 3 0.00084579 0.00000172 0.00000000 0.00000167 0.00000003 0.00000003 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 R56 R57 R58 R59 R60 R61 R62 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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 2.77144 2.85432 2.64438 2.37820 2.39546 2.36588 2.96020 3.00290 2.92467 2.93710 2.91641 2.92347 2.10120 2.96134 2.92979 2.09593 2.99995 2.93565 2.10458 2.94813 2.92389 2.93890 2.08983 2.09346 2.90543 2.94762 2.95048 2.95546 2.08587 2.09108 2.09228 2.08976 2.08401 2.08179 2.91255 2.08798 2.09411 2.08724 2.08338 2.08272 2.85620 2.58638 2.09102 2.91339 2.08797 2.09479 2.08797 2.08849 2.08516 2.87570 2.89010 2.09708 2.08629 2.79658 2.06978 2.08287 2.08260 2.09036 2.85843 2.08406 2.08820 2.07779 2.06933 1.73459 1.90042 1.96750 2.03960 1.89339 1.92307 1.97108 1.81258 1.84805 2.08874 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-0.00001 0.00005 0.00000 0.00017 0.00018 0.00018 0.00019 0.00020 0.00020 0.00023 0.00024 0.00024 0.00018 0.00027 0.00022 0.00019 0.00028 0.00023 0.00025 0.00034 0.00030 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00005 0.00007 0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00004 0.00006 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00042 -0.00044 -0.00045 -0.00025 -0.00027 -0.00028 -0.00024 -0.00013 -0.00028 -0.00017 -0.00020 -0.00009 0.00024 0.00013 0.00022 0.00011 0.00416 0.00461 0.00388 0.00442 0.00487 0.00414 2.77153 2.85433 2.64429 2.37823 2.39548 2.36585 2.96025 3.00286 2.92459 2.93715 2.91636 2.92345 2.10118 2.96132 2.92982 2.09592 2.99983 2.93562 2.10458 2.94817 2.92384 2.93891 2.08985 2.09346 2.90547 2.94762 2.95047 2.95548 2.08588 2.09107 2.09231 2.08977 2.08399 2.08180 2.91255 2.08799 2.09411 2.08725 2.08341 2.08272 2.85619 2.58638 2.09099 2.91347 2.08798 2.09479 2.08797 2.08849 2.08518 2.87568 2.89012 2.09707 2.08629 2.79658 2.06979 2.08289 2.08261 2.09036 2.85846 2.08415 2.08817 2.07776 2.06948 1.73463 1.90047 1.96764 2.03955 1.89324 1.92307 1.97112 1.81262 1.84803 2.08878 1.85962 1.86870 1.88971 1.93701 1.89479 1.95722 1.90157 1.88242 1.95099 1.93494 1.85178 1.99195 1.85463 1.87022 1.82315 1.92373 1.92644 1.80954 1.97708 1.99365 1.93587 1.90751 1.93665 1.90785 1.89856 1.87627 1.84678 1.97758 1.94496 1.90873 1.92800 1.85856 1.81572 1.95988 1.93620 1.94815 1.93506 1.87018 1.96875 1.91736 1.91741 1.91582 1.88359 1.85733 1.86752 1.89107 1.91835 1.96258 1.96139 1.86218 1.94801 1.92918 1.91963 1.90517 1.87974 1.88020 1.93141 1.93935 1.96533 1.87263 1.86574 1.88533 1.99154 2.16923 2.11510 1.88819 1.93559 1.83606 1.89977 1.94170 1.96094 2.00014 1.91689 1.87781 1.92586 1.88456 1.85177 1.91839 1.92321 1.98574 1.87532 1.87653 1.88080 2.08702 2.11857 2.07582 1.93329 1.93622 1.94609 1.88175 1.89903 1.86488 2.14637 2.09713 2.03708 2.13413 2.12799 2.01915 1.96555 1.90442 1.89654 1.93132 1.88404 1.87964 2.15386 1.92532 2.20400 1.93200 1.91624 1.91487 1.87342 1.92317 1.90355 -3.10768 -1.17371 1.04476 -0.10991 3.02958 3.10411 0.81498 -1.15048 -1.03720 2.95685 0.99139 1.10260 -1.18653 3.13118 1.31198 -0.70346 -2.87405 -0.72728 -2.74272 1.36987 -2.91307 1.35467 -0.81592 0.95880 -1.14589 3.07117 2.90484 0.80015 -1.26597 -1.20761 2.97089 0.90477 -3.07656 -0.99802 1.11968 1.30326 -2.90138 -0.78368 -0.94948 1.12906 -3.03643 1.03616 -3.09181 -1.02582 -3.10524 -0.95003 1.11596 -0.98552 1.16969 -3.04751 -0.61099 -2.72041 1.47052 -2.82850 1.34526 -0.74699 1.33947 -0.76994 -2.86220 3.06534 -0.97388 1.05092 0.92237 -3.11686 -1.09206 -1.16018 1.08378 3.10858 -3.02511 1.13416 -0.93982 -0.90912 -3.03304 1.17617 1.18462 -0.93929 -3.01327 -0.95960 -3.05077 1.13668 3.11018 1.01902 -1.07672 1.05309 -1.03808 -3.13382 0.96333 -1.18016 3.06553 -3.09816 1.04154 -0.99596 -1.05002 3.08968 1.05219 -1.59393 2.56916 0.54046 0.34890 -1.77120 2.48328 2.50871 0.38861 -1.64009 -2.68333 0.52145 1.56256 -1.51584 -0.50422 2.70056 -0.95871 1.18563 -3.08018 1.14577 -2.99306 -0.97569 -3.09340 -0.94905 1.06832 1.07908 -1.93368 -3.06833 0.20209 -1.02826 2.24217 1.31503 -0.86416 -2.87232 -0.74041 -2.91959 1.35543 -2.82389 1.28011 -0.72805 1.28699 -2.93268 -0.81832 -2.94851 -0.88498 1.22937 -0.87761 1.18591 -2.98292 0.15487 2.22920 -1.95235 2.27214 -1.93672 0.16491 -1.92742 0.14691 2.24854 3.06795 0.96321 -1.20676 -1.07750 3.10094 0.93097 0.95922 -1.14553 2.96769 3.10986 -1.09803 1.06053 -0.15613 1.91916 -2.20546 0.10457 -3.11722 -2.89951 0.16189 0.97801 -1.11117 3.09564 -3.13072 1.06328 -1.01309 -1.11407 3.07993 1.00356 -2.61208 -0.46030 1.58468 0.46514 2.61692 -1.62128 2.56254 -0.64447 -1.59911 1.47707 0.41739 -2.78962 -3.07850 0.12826 0.14072 -2.93571 0.83235 -1.23289 2.95853 -2.31142 1.90653 -0.18524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.008260 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090631e-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 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 26 27 28 28 28 19 10 27 22 25 27 7 10 11 17 8 13 29 9 16 30 12 14 31 15 22 14 32 33 18 20 21 15 34 35 36 37 38 39 19 40 41 42 43 44 19 24 45 23 46 47 48 49 50 26 25 51 52 25 53 54 55 56 28 57 58 59 1.4666 1.5104 1.3993 1.2585 1.2676 1.252 1.5665 1.5891 1.5477 1.5542 1.5433 1.547 1.1119 1.5671 1.5504 1.1091 1.5875 1.5535 1.1137 1.5601 1.5473 1.5552 1.1059 1.1078 1.5375 1.5598 1.5613 1.564 1.1038 1.1066 1.1072 1.1059 1.1028 1.1016 1.5413 1.1049 1.1082 1.1045 1.1025 1.1021 1.5114 1.3687 1.1065 1.5417 1.1049 1.1085 1.1049 1.1052 1.1034 1.5218 1.5294 1.1097 1.104 1.4799 1.0953 1.1022 1.1021 1.1062 1.5126 1.1028 1.105 1.0995 -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 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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 10 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 2 2 2 6 6 15 6 6 6 14 14 32 9 9 9 18 18 20 7 7 7 15 15 34 9 9 9 11 11 36 10 10 10 13 13 38 8 8 8 19 19 40 6 6 6 42 42 43 12 12 19 1 1 1 16 16 18 12 12 12 23 23 46 12 12 12 48 48 49 3 3 10 20 20 20 25 25 51 18 18 25 4 4 23 22 22 22 54 54 55 2 2 5 27 27 27 57 57 58 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 27 10 11 17 11 17 17 8 13 29 13 29 29 9 16 30 16 30 30 12 14 31 14 31 31 6 15 22 15 22 22 14 32 33 32 33 33 18 20 21 20 21 21 15 34 35 34 35 35 11 36 37 36 37 37 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 19 24 24 16 18 45 18 45 45 23 46 47 46 47 47 48 49 50 49 50 50 10 26 26 25 51 52 51 52 52 25 53 53 23 24 24 54 55 56 55 56 56 5 28 28 57 58 59 58 59 59 118.5641 99.3848 108.8863 112.7292 116.8607 108.4835 110.1839 112.9344 103.8532 105.8853 119.6759 106.5506 107.0733 108.2729 110.9821 108.561 112.1416 108.9511 107.8568 111.7829 110.8629 106.0989 114.1321 106.2636 107.1548 104.4637 110.2159 110.3758 103.6783 113.2835 114.2256 110.9202 109.2924 110.9587 109.3098 108.7798 107.5036 105.8112 113.31 111.4404 109.3614 110.466 106.4851 104.037 112.2916 110.9388 111.6191 110.8684 107.1526 112.8007 109.8555 109.8589 109.7685 107.923 106.4178 106.9975 108.3475 109.916 112.4489 112.382 106.6948 111.6146 110.5346 109.9869 109.1572 107.6991 107.7276 110.6658 111.1145 112.6055 107.2918 106.8983 108.0214 114.1064 124.2877 121.1869 108.1847 110.9014 105.1974 108.8483 111.2534 112.3538 114.6006 109.8289 107.5892 110.3459 107.977 106.0974 109.9171 110.1927 113.7746 107.4459 107.5166 107.7612 119.575 121.3889 118.9336 110.7716 110.9399 111.504 107.8137 108.8055 106.8477 122.9775 120.1578 116.715 122.2763 121.9243 115.689 112.6136 109.1165 108.6644 110.6589 107.9482 107.6948 123.4042 110.3223 126.2734 110.71 109.7812 109.7111 107.3587 110.1962 109.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 27 27 27 10 10 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 16 16 16 30 30 30 7 7 7 9 9 9 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 12 12 12 31 31 31 2 2 2 6 6 6 22 22 22 2 2 6 6 15 15 6 6 6 32 32 32 33 33 33 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 34 34 34 35 35 35 8 8 8 40 40 40 41 41 41 12 12 12 24 24 24 12 12 19 19 12 12 12 46 46 46 47 47 47 3 3 3 10 10 10 20 20 51 51 52 52 18 18 53 53 2 2 2 5 5 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 10 10 10 27 27 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 6 15 22 5 28 8 13 29 8 13 29 8 13 29 2 15 22 2 15 22 2 15 22 14 32 33 14 32 33 14 32 33 42 43 44 42 43 44 42 43 44 9 16 30 9 16 30 9 16 30 15 34 35 15 34 35 15 34 35 12 14 31 12 14 31 12 14 31 19 40 41 19 40 41 19 40 41 18 20 21 18 20 21 18 20 21 11 36 37 11 36 37 11 36 37 13 38 39 13 38 39 13 38 39 3 26 3 26 3 26 9 36 37 9 36 37 9 36 37 19 24 19 24 19 24 23 46 47 23 46 47 23 46 47 48 49 50 48 49 50 48 49 50 10 38 39 10 38 39 10 38 39 1 18 45 1 18 45 1 18 45 1 16 45 1 16 45 25 53 25 53 25 51 52 25 51 52 25 51 52 54 55 56 54 55 56 4 24 4 24 4 24 4 23 4 23 57 58 59 57 58 -178.0596 -67.2523 59.849 -6.3004 173.565 177.8484 46.6979 -65.9196 -59.4303 169.4192 56.8017 63.1638 -67.9867 179.3958 75.1549 -40.3166 -164.6828 -41.683 -157.1545 78.4793 -166.9298 77.5987 -46.7675 54.9355 -65.6542 175.9659 166.4325 45.8428 -72.5371 -69.1786 170.2318 51.8518 -176.2772 -57.1863 64.1475 74.67 -166.2391 -44.9054 -54.4134 64.6775 -173.9887 59.375 -177.1392 -58.7662 -177.9181 -54.4322 63.9408 -56.4609 67.025 -174.602 -35.0039 -155.8641 84.2587 -162.0505 77.0893 -42.7879 76.7518 -44.1084 -163.9856 175.6275 -55.802 60.2082 52.8436 -178.5859 -62.5757 -66.4803 62.0902 178.1004 -173.3234 64.985 -53.8459 -52.0852 -173.7768 67.3923 67.8785 -53.8131 -172.644 -54.9809 -174.7959 65.1269 178.2012 58.3861 -61.6911 60.3377 -59.4774 -179.5546 55.1914 -67.6206 175.6399 -177.5151 59.6729 -57.0665 -60.1631 177.0249 60.2854 -91.3149 147.2143 30.9784 20.0036 -101.4672 142.2969 143.7564 22.2856 -93.9503 -153.7475 29.8822 89.5158 -86.8544 -28.9037 154.7261 -54.9268 67.9338 -176.4779 65.6526 -171.4869 -55.8986 -177.2338 -54.3732 61.2151 61.831 -110.7917 -175.796 11.5813 -58.9121 128.4653 75.3432 -49.5183 -164.5749 -42.4238 -167.2853 77.6581 -161.7965 73.342 -41.7146 73.729 -168.0404 -46.8969 -168.9477 -50.7172 70.4264 -50.2966 67.9339 -170.9226 8.863 127.7082 -111.8744 130.1729 -110.9819 9.4355 -110.4476 8.3976 128.815 175.7791 55.1867 -69.1445 -61.7363 177.6712 53.34 54.9573 -65.6351 170.0337 178.1788 -62.9163 60.7624 -8.9449 109.96 -126.3613 5.9933 -178.6026 -166.1321 9.272 56.0329 -63.6677 177.3652 -179.3783 60.921 -58.0461 -63.8333 176.4661 57.499 -149.6371 -26.3479 90.8214 26.6648 149.954 -92.8767 146.8362 -36.9183 -91.6058 84.6396 23.9262 -159.8284 -176.3987 7.3414 8.0497 -168.2102 47.4518 -70.9035 169.289 -132.6876 108.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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AuxInfo=1/0/N:26,28,21,17,23,14,13,20,11,15,24,16,22,27,25,8,9,7,18,19,12,6,10,1,3,5,4,2/CRV:11.3,13.3,14.3,15.3,19.3,25.1,26.1,27.1/rA:59FOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s1s16s18;s12;s12;s3s10;s20;s18;s4s23s24;s22;s2s5;s27;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s21;s21;s23;s23;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259603 0.0975062 0.0949931 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= 318 319 322 322 324 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 22848 LenP2D= 70419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.68D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 318 318 319 322 324 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1293.48827477499 -1293.70299042309 -0.214715648101 -1293.87508585292 -0.172095429829 -1292.71943333946 1.155652513460 -1294.00981965614 -1.290386316681 -1294.10754049663 -0.097720840487 -1294.11781368382 -0.010273187194 -1294.11838286229 -0.000569178472 -1294.11844015908 -0.000057296789 -1294.11845899287 -0.000018833793 -1294.11874813340 -0.000289140529 -1294.11876291855 -0.000014785150 -1294.11875742026 0.000005498296 -1294.11876372073 -0.000006300470 -1294.11876391641 -0.000000195686 -1294.11876391852 -0.000000002105 -1294.11876391918 -0.000000000658 -1294.11876391917 0.000000000003 -1294.11876391914 0.000000000033 -1294.11876392 19 1.289162629066e+03 -8.842547790767e+03 3.348239966477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 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. 9.29518662e-01 9.95583545e-01 5.76319404e-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 53 54 55 56 57 58 59 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031947489 -0.037623747 -0.037344634 -0.016053339 0.009269442 -0.004885418 0.027234535 -0.047988963 0.048415016 -0.068132003 0.017072705 -0.042470845 0.061762291 -0.033894015 0.001682695 0.002820990 0.000907770 -0.004604098 0.001051481 -0.000279347 0.001230983 0.001543408 0.001923099 -0.004150957 0.002378482 0.000111652 0.001287128 0.003568754 -0.002445845 0.003213793 0.004331822 0.006653784 -0.003415760 -0.006197087 0.005453887 -0.002547522 -0.005287905 -0.005117933 -0.001918674 -0.001173126 0.006866851 0.003458635 0.007644996 -0.012421471 0.001023361 0.006363626 -0.003546432 0.003814625 -0.003231027 -0.009689323 0.004191121 0.020025239 -0.005285563 0.021284302 0.017490035 0.023380058 0.025405681 0.000417449 0.003850179 0.007256805 0.002427516 -0.003125799 0.005909425 -0.025305090 0.036065968 -0.043203073 0.002360928 0.012501838 -0.002025335 -0.020927963 0.004146408 -0.018880118 0.059495930 -0.013444849 0.034652005 0.007569735 0.018199652 0.002675244 -0.046295991 0.027417983 -0.001918378 -0.002577063 0.012009210 -0.016876961 0.000113400 -0.001057384 0.007181203 0.000472203 0.000696094 -0.008032831 0.001213801 -0.002764254 0.003164232 -0.002044372 -0.002530904 0.001606537 0.000088503 0.001403193 0.003109683 -0.000594413 -0.001356776 -0.001695663 -0.000971887 -0.000258749 0.002720983 -0.000463754 -0.000059497 -0.000456045 0.004261668 -0.001709915 -0.000104272 -0.001361338 0.004034933 -0.001023826 -0.000508445 0.002055674 0.001108215 -0.002887133 -0.000196015 0.002183243 -0.004315034 0.002693990 0.000847257 0.002588185 0.004866431 0.002278655 -0.002362973 0.000788020 0.002951590 0.001416768 -0.001903460 0.000264788 0.005546077 0.005614109 -0.002349444 -0.003389299 -0.002738546 0.000257638 0.000294941 -0.001771339 -0.001404068 0.001052467 0.005165506 0.002474735 -0.005380227 -0.000588970 -0.000238123 0.001181503 -0.003883093 0.002934602 0.001229460 -0.002444499 -0.000126631 -0.001543823 -0.003410119 -0.000516283 0.001116361 -0.005143262 0.001297087 -0.002793757 0.001381861 -0.002285880 0.000726024 -0.002415832 0.003328635 0.000344767 -0.001290228 -0.001849146 0.000865868 -0.002099736 0.002642638 0.001794659 -0.001717423 -0.001221027 0.002950666 -0.000327010 -0.000307526 0.068132003 0.014768291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.14640814068 -1294.14641741975 -0.000009279065 -1294.14686860229 -0.000451182540 -1294.14687302535 -0.000004423060 -1294.14685194972 0.000021075630 -1294.14687843053 -0.000026480806 -1294.14687937042 -0.000000939893 -1294.14687937224 -0.000000001821 -1294.14687937273 -0.000000000487 -1294.14687937275 -0.000000000023 -1294.14687937291 -0.000000000163 -1294.14687937 11 1.287738047049e+03 -8.776936034265e+03 3.316289721749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.485629 0.490861 0.497564 0.506944 0.512174 0.520398 0.524520 0.531961 0.537986 0.554113 0.556652 0.560419 0.562730 0.571795 0.577667 0.591135 0.599845 0.603890 0.613906 0.621752 0.634040 0.649408 0.652065 0.660033 0.672793 0.695220 0.714356 0.724362 0.735542 0.741178 0.770073 0.783078 0.790474 0.802191 0.807147 0.832974 0.834545 0.844536 0.861296 0.872643 0.877296 0.884200 0.899463 0.911419 0.919171 0.922061 0.940858 0.949200 0.953205 0.963319 0.968693 0.975480 0.980116 0.987403 1.001048 1.003816 1.018653 1.024307 1.035893 1.046413 1.051343 1.059133 1.065980 1.074416 1.082079 1.084475 1.097055 1.101486 1.108097 1.117537 1.130894 1.136852 1.148766 1.150604 1.156575 1.173089 1.176085 1.180020 1.191272 1.200002 1.223633 1.243057 1.250332 1.254824 1.260186 1.277494 1.286709 1.290069 1.312509 1.339226 1.343825 1.364184 1.387016 1.398997 1.425925 1.477438 1.483580 1.542150 1.606319 1.648334 1.681053 1.694799 1.742981 1.814819 1.989942 22.358021 22.376097 22.446605 22.516794 22.540342 22.578824 22.589419 22.596186 22.599683 22.607969 22.615730 22.623028 22.636078 22.639142 22.655019 22.672635 22.683984 22.697530 22.709198 22.731736 22.748351 22.752691 22.758790 41.526257 41.556011 41.559938 41.569619 53.014783 37.168374 29.114754 29.116571 29.116431 29.117178 15.957344 15.955332 15.958326 15.958205 15.956593 15.958424 15.953431 15.958110 15.957882 15.956784 15.954688 15.955568 15.956072 15.956678 15.956714 15.952836 15.956480 15.955404 15.955646 15.954129 15.956347 15.956933 15.955169 3.651159 2.467987 2.632719 2.800881 2.625812 1.342320 1.424042 1.452226 1.460149 1.479673 1.517804 1.476338 1.529694 1.494929 1.516367 1.519454 1.415190 1.503623 1.437739 1.469318 1.477961 1.458432 1.773728 1.515247 1.311196 1.268538 1.297050 1.190658 1.395764 1.519647 1.589039 1.396781 1.340051 1.570224 1.132926 1.155265 1.504367 1.453881 1.425619 1.188189 1.330854 1.319847 1.241857 1.361067 1.343624 1.371613 1.483606 1.519907 1.301404 1.523302 1.314120 1.377897 1.297360 1.468542 1.339296 1.614735 1.478222 1.488041 1.532912 1.527003 1.369729 1.693599 1.649016 2.051275 1.614175 1.791769 2.221077 1.491201 1.631337 1.362172 1.761754 1.957057 1.605394 2.435512 1.518509 2.338457 2.333391 1.840330 2.101819 2.246397 1.719469 2.371292 2.044128 1.173026 1.201218 1.202116 1.314702 1.124490 1.225096 1.116656 1.162121 1.199997 1.211286 1.331660 1.257875 1.256498 1.259528 1.179119 1.308233 1.281603 1.256921 1.253174 1.216700 1.454535 1.224820 1.308444 1.178417 1.338402 1.285938 1.250279 1.386210 1.434169 1.331859 1.382319 1.400026 1.316638 1.421835 1.493534 1.377242 1.501797 1.462518 1.369645 1.504411 1.532228 1.729695 1.510894 1.489111 1.422754 1.554869 1.359117 1.552095 1.389808 1.479535 1.512951 1.753336 1.568490 1.341558 1.714544 1.669456 1.736299 1.549257 1.391599 1.781121 1.523755 1.724445 1.599115 1.563175 1.791444 1.818591 1.838725 1.700615 1.638943 1.827378 2.030013 1.667357 1.973948 2.181987 2.187575 1.942914 2.199196 2.048325 2.090465 2.137929 2.289666 2.045045 2.306285 2.386107 2.417881 2.175167 1.822074 2.061880 2.346596 2.225825 2.027290 1.935521 2.176930 2.153467 2.381207 2.009237 2.346940 2.194885 2.405304 2.289258 2.145747 2.271818 2.315761 2.455573 2.217435 2.187808 2.384660 2.218958 2.297859 2.093787 2.030662 2.046912 2.059191 2.091871 2.227575 2.270893 2.294562 2.353436 2.149560 2.156084 2.027841 2.204517 2.151858 2.304015 2.135871 2.356821 2.447152 2.325853 2.457557 2.594300 2.382784 2.275616 2.556412 2.435259 2.431539 2.787124 2.752728 2.750766 2.600272 2.853375 2.817588 2.886659 2.975372 2.807104 2.819282 2.761870 2.947759 3.012541 2.963936 2.882647 2.923627 3.046075 3.093858 2.917731 2.915976 3.023545 2.932681 2.698406 2.950894 2.858659 2.970820 3.005027 2.943332 2.816548 2.772167 2.892223 2.849603 2.899379 2.852460 2.810354 2.871055 2.921494 2.801382 2.852675 2.760342 2.784227 2.831992 2.794564 2.732437 2.876064 2.734424 2.815982 2.817922 2.793268 2.864759 2.920796 2.806714 2.951098 3.043447 2.925890 3.153209 2.977293 3.067315 3.098327 3.330748 3.358606 3.362498 3.398624 5.079713 5.166106 5.152300 5.440596 6.305327 57.415076 57.407849 57.417993 57.411731 57.411861 57.403943 57.406892 57.404249 57.396701 57.401401 57.387507 57.396208 57.392795 57.401140 57.387345 57.396506 57.400539 57.377955 57.393248 57.396392 57.400857 57.402277 57.399028 105.842939 105.842404 105.843164 105.843821 135.434783 1.287738047049D+03 PT38550.700S Thu Jan 4 02:19:07 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13091 0.86138 1.01851 0.91807 1.34635 1.29080 1.31022 0.45534 0.42464 0.42862 1.13231 0.85928 0.93921 0.92172 1.19202 1.19712 1.06253 0.34309 0.40855 0.24272 1.13245 0.85918 0.97299 0.85456 1.12745 1.20797 1.07073 0.34580 0.31576 0.27640 1.13245 0.85921 0.97510 0.83666 1.06982 1.34008 0.99417 0.24556 0.42015 0.30222 1.13244 0.85921 0.97096 0.84727 1.09909 1.07944 1.23735 0.25864 0.31818 0.39853 1.17436 0.81376 0.72074 0.55330 0.82206 0.88446 0.87027 -0.07485 0.00063 -0.10779 1.17433 0.81387 0.71661 0.61562 0.86890 0.86510 0.88466 0.03470 0.04956 0.14138 1.17428 0.81389 0.71570 0.61331 0.87299 0.85986 0.89664 0.07887 0.04861 0.06090 1.17434 0.81392 0.71794 0.60053 0.84914 0.86443 0.89615 -0.02078 0.06069 0.18415 1.17449 0.81360 0.74134 0.58659 0.92344 0.83944 0.75273 -0.01167 0.00104 -0.04980 1.17425 0.81406 0.71787 0.67074 0.86653 0.87527 0.93167 0.10852 0.12105 0.25998 1.17431 0.81375 0.71595 0.59712 0.86731 0.86590 0.85995 0.01124 -0.09631 -0.08079 1.17425 0.81416 0.71904 0.64733 0.85411 0.89508 0.92745 0.08924 0.15626 0.28911 1.17424 0.81407 0.71693 0.66961 0.86706 0.90185 0.90360 0.09804 0.19319 0.17904 1.17423 0.81412 0.71776 0.65670 0.89571 0.84242 0.94225 0.13526 0.09526 0.24764 1.17426 0.81409 0.72281 0.66576 0.85306 0.91851 0.90718 0.07786 0.23746 0.19485 1.17416 0.81418 0.71884 0.74012 0.93632 0.93112 0.87241 0.24358 0.26786 0.15696 1.17444 0.81371 0.75658 0.40679 0.82972 0.89370 0.84435 0.01016 -0.15918 0.02639 1.17440 0.81387 0.75112 0.58849 0.86197 0.82895 0.85892 0.08792 0.07201 0.11197 1.17426 0.81412 0.71787 0.68273 0.91598 0.87644 0.87787 0.20677 0.14650 0.11780 1.17420 0.81418 0.72183 0.73335 0.93023 0.92641 0.87151 0.26798 0.25001 0.15601 1.17457 0.81364 0.79479 0.32708 0.80110 0.89479 0.78669 0.11791 0.03955 0.11417 1.17422 0.81412 0.72274 0.65561 0.91200 0.90588 0.87966 0.20401 0.19370 0.10790 1.17433 0.81391 0.74380 0.61555 0.86121 0.91553 0.86929 0.17288 0.18022 0.21057 1.17456 0.81384 0.79405 0.32174 0.83135 0.93453 0.73161 0.06119 0.04993 0.12098 1.17414 0.81422 0.72441 0.72208 0.93178 0.88657 0.94502 0.21925 0.15628 0.24909 1.17456 0.81391 0.81319 0.19253 0.81625 0.81945 0.84336 0.08135 0.10074 0.07683 1.17413 0.81432 0.72607 0.71448 0.94679 0.91004 0.90449 0.22249 0.19595 0.18044 0.51115 0.23172 0.51507 0.25869 0.51325 0.24339 0.51078 0.24817 0.51719 0.27291 0.51770 0.26507 0.51749 0.23721 0.51726 0.25049 0.51615 0.28034 0.50709 0.22129 0.51206 0.23995 0.51353 0.24234 0.51009 0.24833 0.51458 0.25398 0.51807 0.25379 0.51187 0.22362 0.51348 0.27051 0.51554 0.26618 0.51296 0.25582 0.51513 0.24797 0.51309 0.24395 0.51823 0.26319 0.50956 0.25821 0.50789 0.24913 0.50885 0.20324 0.51057 0.23186 0.50619 0.23831 0.50032 0.22410 0.50632 0.23626 0.50294 0.24638 0.50372 0.24730 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 54 55 56 57 58 59 F O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.184851 -0.298552 -0.163294 -0.175429 -0.201103 0.343058 -0.164716 -0.135072 -0.140513 0.228812 -0.539938 0.271571 -0.566013 -0.517624 -0.521358 -0.565841 -0.855551 0.403340 -0.149609 -0.530342 -0.845717 0.135727 -0.569859 -0.557296 0.166218 -0.822849 0.267825 -0.789196 0.257124 0.226246 0.243362 0.241056 0.209898 0.217237 0.245302 0.232255 0.203511 0.271623 0.247984 0.244127 0.241572 0.231440 0.228147 0.264507 0.216012 0.218281 0.231215 0.236890 0.242958 0.218578 0.232225 0.242985 0.287904 0.257567 0.255502 0.275583 0.257421 0.250679 0.248978 0.00000 -10.04635 -10.00204 -9.99248 -9.98545 -9.98306 -9.94377 -9.94076 -9.93690 -9.92496 -9.92410 -9.92261 -9.91743 -9.91418 -9.91246 -9.91098 -9.91072 -9.90815 -9.90810 -9.90642 -9.90523 -9.90501 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13099 0.86134 1.02180 0.92861 1.34209 1.29621 1.27253 0.47521 0.45366 0.43862 1.13239 0.85924 0.94317 0.93640 1.17252 1.20008 1.04395 0.33854 0.42080 0.24843 1.13254 0.85912 0.97608 0.87801 1.10132 1.22080 1.04422 0.34036 0.34423 0.30386 1.13255 0.85913 0.97797 0.86575 1.01161 1.33417 1.01335 0.29701 0.43851 0.29264 1.13254 0.85913 0.97489 0.87141 1.07202 1.05375 1.24917 0.25783 0.35350 0.40988 1.17441 0.81378 0.71871 0.57835 0.81748 0.87809 0.86105 -0.05425 -0.00228 -0.09369 1.17433 0.81388 0.71694 0.61435 0.86135 0.86412 0.89138 0.02273 0.05584 0.13377 1.17430 0.81390 0.71569 0.62520 0.86708 0.85753 0.89650 0.08306 0.04153 0.08914 1.17437 0.81394 0.71744 0.62069 0.83888 0.86151 0.89796 -0.02455 0.05785 0.15506 1.17457 0.81359 0.74113 0.60407 0.91281 0.84151 0.72571 -0.02260 0.01257 -0.04538 1.17427 0.81408 0.71751 0.68076 0.85970 0.87375 0.93023 0.10923 0.12679 0.23956 1.17436 0.81377 0.71527 0.61465 0.85706 0.86206 0.85227 0.01828 -0.08229 -0.07264 1.17427 0.81417 0.71860 0.65346 0.84665 0.89067 0.92640 0.09288 0.15348 0.27711 1.17427 0.81409 0.71719 0.67544 0.85866 0.90470 0.89928 0.09995 0.19784 0.18190 1.17426 0.81413 0.71892 0.65637 0.89256 0.83062 0.94597 0.13647 0.08995 0.25639 1.17427 0.81410 0.72405 0.65959 0.84303 0.92113 0.90853 0.06190 0.24063 0.18876 1.17420 0.81420 0.71873 0.74154 0.93055 0.92596 0.86503 0.23584 0.25642 0.16140 1.17448 0.81374 0.75736 0.43843 0.80372 0.88753 0.85567 0.04539 -0.15245 0.00242 1.17450 0.81383 0.74984 0.62069 0.85748 0.83357 0.82105 0.09287 0.08013 0.11775 1.17428 0.81414 0.71845 0.68127 0.91480 0.87368 0.87497 0.19403 0.14185 0.12135 1.17424 0.81421 0.72091 0.73999 0.92468 0.92080 0.86356 0.25856 0.24355 0.15717 1.17468 0.81366 0.79364 0.37573 0.78594 0.89589 0.75181 0.12020 0.02894 0.12298 1.17424 0.81414 0.72274 0.65904 0.91325 0.90493 0.86899 0.21122 0.18586 0.09818 1.17437 0.81393 0.74531 0.62514 0.83414 0.91527 0.87401 0.18846 0.15836 0.18898 1.17465 0.81388 0.79263 0.35248 0.76601 0.92327 0.76780 0.09788 0.04114 0.08997 1.17418 0.81424 0.72435 0.72779 0.93347 0.86693 0.94433 0.21715 0.15106 0.24101 1.17467 0.81395 0.81361 0.23172 0.80710 0.77356 0.84639 0.07530 0.12192 0.06722 1.17416 0.81431 0.72592 0.72116 0.95010 0.91559 0.88120 0.22363 0.19497 0.16285 0.51472 0.22561 0.51837 0.25096 0.51484 0.26065 0.51167 0.25055 0.51536 0.27746 0.51632 0.26573 0.51574 0.24587 0.51658 0.25667 0.51636 0.27436 0.50788 0.21235 0.51290 0.24100 0.51404 0.24032 0.50997 0.25018 0.51116 0.25704 0.51458 0.26115 0.51143 0.23145 0.51531 0.25770 0.51558 0.27096 0.51268 0.26443 0.51134 0.25650 0.50969 0.25256 0.51445 0.26535 0.50821 0.26047 0.50851 0.24628 0.50639 0.20317 0.50908 0.23829 0.50487 0.24147 0.49990 0.22593 0.50380 0.24839 0.50223 0.24784 0.50475 0.24401 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 54 55 56 57 58 59 F O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221073 -0.295531 -0.200534 -0.222686 -0.234109 0.308337 -0.148682 -0.163934 -0.113145 0.242010 -0.525875 0.247214 -0.547705 -0.523316 -0.515639 -0.535980 -0.823881 0.373705 -0.161715 -0.508818 -0.817663 0.136529 -0.552590 -0.517975 0.180297 -0.794518 0.274555 -0.763898 0.259666 0.230670 0.224513 0.237780 0.207181 0.217947 0.238386 0.226745 0.209282 0.279766 0.246100 0.245643 0.239845 0.231802 0.224271 0.257128 0.226997 0.213463 0.222893 0.232165 0.237759 0.220197 0.231315 0.245209 0.290440 0.252631 0.253661 0.274165 0.247813 0.249935 0.251248 0.00000 6.54270934e-01 8.97351147e-01 1.03516734e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6630 2.2808 2.6311 3.8588 -228.7582 -164.5547 -168.9949 12.2232 -30.6983 1.2368 -41.3223 22.8812 18.4410 12.2232 -30.6983 1.2368 25.2599 0.7195 -38.7704 45.8723 27.3300 87.3067 37.3093 -3.5559 7.3574 -16.1773 -13623.7452 -2199.9933 -2217.1267 467.9675 -902.4903 -113.6619 56.1387 -378.9674 110.0138 -2297.6492 -2565.8186 -736.9814 190.4878 -151.7082 136.8229 0 -1294.1468794 6.675E-9 1.536E-5 -30.722093,17.0116352,13.7104577,9.087686,-22.8234226,0.9195458 C01 [X(C23H31F1O4)] 0.6542709 0.8973511 1.0351673 @ -0.000018908 -0.000015644 -0.000021092 0.000051343 0.000012982 -0.000049637 0.000028655 -0.000020249 0.000015834 -0.000013716 0.000010652 -0.000015236 -0.000020330 0.000001399 -0.000001170 -0.000039602 0.000030623 -0.000022703 -0.000017054 -0.000007275 0.000004634 0.000018243 0.000016689 0.000001021 -0.000015182 0.000002124 0.000013995 0.000020226 -0.000009511 0.000021419 0.000029727 -0.000022849 0.000008106 0.000028764 0.000011491 0.000001126 -0.000003332 -0.000019035 -0.000009195 -0.000014953 -0.000013145 -0.000016881 -0.000001410 0.000004096 0.000024102 -0.000011588 -0.000004577 -0.000007244 0.000032436 0.000003535 0.000017999 -0.000007696 -0.000007771 0.000002812 0.000004235 0.000021421 0.000029635 0.000006881 -0.000006856 0.000022858 -0.000001661 0.000007378 0.000000190 -0.000056419 0.000021893 -0.000018634 0.000007000 0.000019555 -0.000038137 -0.000002732 0.000013080 -0.000005688 0.000014581 -0.000014142 0.000011636 0.000004724 -0.000024394 -0.000003573 -0.000014419 -0.000022430 0.000053651 0.000031520 -0.000051599 -0.000037327 0.000001148 -0.000012209 0.000006484 -0.000007517 -0.000000863 -0.000005007 -0.000004484 0.000000275 -0.000000361 0.000007763 0.000003451 -0.000010007 0.000001248 0.000007346 -0.000002817 -0.000005637 -0.000007330 -0.000000317 -0.000009338 0.000004058 0.000003205 0.000000338 0.000002354 0.000011344 0.000002896 0.000004943 -0.000002126 -0.000008499 -0.000005227 -0.000003489 -0.000002301 -0.000001889 -0.000001062 0.000001643 -0.000003508 0.000003243 0.000001607 0.000000243 0.000001548 0.000004067 0.000006531 -0.000005319 -0.000010329 -0.000001586 0.000004535 -0.000001627 -0.000000193 0.000000177 0.000003533 0.000010090 -0.000004677 0.000006751 0.000009863 -0.000005613 0.000001345 0.000005871 -0.000003680 0.000002271 0.000009981 -0.000003234 -0.000000949 0.000005767 -0.000005197 0.000004492 -0.000001737 0.000002009 0.000002401 0.000001087 0.000004345 0.000001929 0.000004897 -0.000000624 -0.000000016 -0.000001470 -0.000001777 0.000002483 0.000007062 -0.000004134 -0.000003595 -0.000000355 0.000008802 0.000005661 -0.000007148 0.000001325 -0.000017770 0.000002478 0.000001251 -0.000025534 0.000012976 0.000015571 0.000006685 0.000006800 0.000013102 359.24210319999975 AuxInfo=1/0/N:26,28,21,17,23,14,13,20,11,15,24,16,22,27,25,8,9,7,18,19,12,6,10,1,3,5,4,2/CRV:11.3,13.3,14.3,15.3,19.3,25.1,26.1,27.1/rA:59FOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s1s16s18;s12;s12;s3s10;s20;s18;s4s23s24;s22;s2s5;s27;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s21;s21;s23;s23;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230945 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H31FO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.24210319999975 0 1 AuxInfo=1/0/N:26,28,21,17,23,14,13,20,11,15,24,16,22,27,25,8,9,7,18,19,12,6,10,1,3,5,4,2/CRV:11.3,13.3,14.3,15.3,19.3,25.1,26.1,27.1/rA:59FOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s1s16s18;s12;s12;s3s10;s20;s18;s4s23s24;s22;s2s5;s27;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s21;s21;s23;s23;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32736.inp" -scrdir="/scratch/" chk=000230945-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 000230945 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 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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| 0.000475 0.000124 0.071888 0.022468 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.337684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2878.7613375435 342 796 342 105 105 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 59 59 59 1.00e+00 60 F C23H31FO4 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 0 0 0 0 0 0 359.24210319999975 AuxInfo=1/0/N:26,28,21,17,23,14,13,20,11,15,24,16,22,27,25,8,9,7,18,19,12,6,10,1,3,5,4,2/CRV:11.3,13.3,14.3,15.3,19.3,25.1,26.1,27.1/rA:59FOO1O1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s1s16s18;s12;s12;s3s10;s20;s18;s4s23s24;s22;s2s5;s27;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s21;s21;s23;s23;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259603 0.0975062 0.0949931 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= 26565 NPrTT= 134067 LenC2= 22848 LenP2D= 70419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.68D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 323 324 326 326 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1293.51992207695 -1293.71674333841 -0.196821261459 -1293.80320306076 -0.086459722354 -1293.00152285604 0.801680204717 -1294.08916293460 -1.087640078556 -1294.14137503909 -0.052212104492 -1294.14604520441 -0.004670165320 -1294.14651870157 -0.000473497155 -1294.14655363619 -0.000034934619 -1294.14656965628 -0.000016020098 -1294.14700156728 -0.000431910999 -1294.14701474532 -0.000013178042 -1294.14701041341 0.000004331914 -1294.14701516714 -0.000004753730 -1294.14701534487 -0.000000177734 -1294.14701534830 -0.000000003423 -1294.14701534865 -0.000000000351 -1294.14701534864 0.000000000004 -1294.14701534868 -0.000000000038 -1294.14701535 19 1.287737507364e+03 -8.776935339278e+03 3.316289479022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 939524096 MDV= 939283807 LenX= 939283807 LenY= 939166402 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523160 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= 750000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 3.57D+02 9.65D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.61D+02 2.34D+00. 177 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 3.13D-01 3.00D-02. 177 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.50D-04 7.84D-04. 96 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 1.22D-08 5.50D-06. 8 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 9.99D-13 6.48D-08. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.07D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.38D-15 Solved reduced A of dimension 815 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.139 23.494 241.117 5.355 0.318 216.808 466.656 84.917 469.771 10.850 8.863 370.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17093.300S Thu Jan 4 03:30:46 2018 -24.25234 -18.81951 -18.77650 -18.76595 -18.74704 -10.04637 -10.00205 -9.99248 -9.98544 -9.98306 -9.94376 -9.94076 -9.93689 -9.92495 -9.92410 -9.92262 -9.91743 -9.91418 -9.91246 -9.91098 -9.91071 -9.90815 -9.90810 -9.90642 -9.90522 -9.90502 -9.90469 -9.89634 -1.07211 -1.02215 -0.96394 -0.94567 -0.93918 -0.81383 -0.79440 -0.74792 -0.73725 -0.71269 -0.70920 -0.69522 -0.68696 -0.67562 -0.66270 -0.64279 -0.62904 -0.61599 -0.59186 -0.57057 -0.56033 -0.54845 -0.54129 -0.52579 -0.51518 -0.50037 -0.46740 -0.45984 -0.45452 -0.45148 -0.44619 -0.43825 -0.43580 -0.43508 -0.42346 -0.42204 -0.41613 -0.41115 -0.40422 -0.40154 -0.39540 -0.39049 -0.38874 -0.38327 -0.37742 -0.37513 -0.37019 -0.36781 -0.36177 -0.36028 -0.35381 -0.35219 -0.35120 -0.34871 -0.34041 -0.33842 -0.33534 -0.32925 -0.32548 -0.32248 -0.31672 -0.31169 -0.31098 -0.30668 -0.29981 -0.29815 -0.29419 -0.29089 -0.28534 -0.28422 -0.27536 -0.27223 -0.26430 -0.24158 -0.23648 -0.20974 -0.19353 -0.09393 -0.07847 -0.06377 0.00716 0.02290 0.03259 0.05180 0.05387 0.06326 0.06742 0.07543 0.07869 0.08341 0.08875 0.09321 0.09929 0.10057 0.10451 0.10795 0.11018 0.11333 0.11463 0.12016 0.12279 0.12588 0.12829 0.13563 0.13711 0.13775 0.13904 0.14447 0.14632 0.15256 0.15600 0.15642 0.15935 0.16173 0.16645 0.16958 0.17490 0.17889 0.18167 0.18392 0.18721 0.18795 0.19285 0.19773 0.20152 0.20352 0.20980 0.21283 0.21632 0.21792 0.22302 0.22862 0.23356 0.23766 0.24047 0.24441 0.24858 0.25551 0.25901 0.26398 0.26839 0.27261 0.27958 0.28189 0.28655 0.29086 0.29648 0.30247 0.30810 0.30968 0.31346 0.32767 0.32955 0.33331 0.34004 0.35027 0.35215 0.35485 0.35809 0.36494 0.36713 0.36955 0.37439 0.37995 0.39127 0.39264 0.39603 0.40181 0.41199 0.41441 0.42804 0.43075 0.43501 0.43723 0.44541 0.45119 0.45895 0.46448 0.46770 0.47241 0.47835 0.48564 0.49087 0.49757 0.50691 0.51213 0.52035 0.52447 0.53189 0.53797 0.55411 0.55661 0.56042 0.56271 0.57178 0.57765 0.59111 0.59982 0.60390 0.61390 0.62171 0.63404 0.64941 0.65206 0.66003 0.67277 0.69519 0.71435 0.72437 0.73556 0.74120 0.77006 0.78307 0.79046 0.80218 0.80715 0.83294 0.83456 0.84452 0.86129 0.87262 0.87727 0.88418 0.89944 0.91142 0.91917 0.92205 0.94085 0.94921 0.95320 0.96331 0.96868 0.97549 0.98011 0.98741 1.00106 1.00383 1.01866 1.02432 1.03588 1.04643 1.05134 1.05914 1.06599 1.07443 1.08209 1.08447 1.09705 1.10148 1.10810 1.11752 1.13090 1.13686 1.14878 1.15061 1.15657 1.17308 1.17609 1.18003 1.19128 1.20000 1.22363 1.24306 1.25033 1.25481 1.26018 1.27749 1.28671 1.29007 1.31253 1.33923 1.34385 1.36420 1.38704 1.39900 1.42594 1.47744 1.48359 1.54217 1.60633 1.64834 1.68104 1.69479 1.74298 1.81481 1.98996 22.35802 22.37608 22.44660 22.51679 22.54034 22.57883 22.58942 22.59618 22.59968 22.60797 22.61573 22.62303 22.63608 22.63914 22.65502 22.67263 22.68399 22.69753 22.70920 22.73174 22.74836 22.75270 22.75879 41.52622 41.55600 41.55993 41.56960 53.01479 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 54 55 56 57 58 59 F O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221073 -0.295558 -0.200452 -0.222664 -0.233992 0.307325 -0.148018 -0.165010 -0.112141 0.242460 -0.525315 0.247106 -0.547688 -0.523838 -0.515868 -0.535407 -0.823918 0.373495 -0.161870 -0.508698 -0.817600 0.136314 -0.552680 -0.517809 0.180228 -0.794563 0.274422 -0.763844 0.259585 0.230842 0.224351 0.237731 0.207120 0.217921 0.238368 0.226825 0.209296 0.279867 0.246145 0.245569 0.239737 0.231861 0.224402 0.257169 0.227050 0.213426 0.222857 0.232120 0.237748 0.220174 0.231353 0.245226 0.290411 0.252626 0.253674 0.274203 0.247827 0.249921 0.251249 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 27 28 F O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.221073 -0.295558 -0.200452 -0.222664 -0.233992 0.307325 0.111568 0.065832 0.112209 0.242460 -0.080464 0.247106 -0.091399 -0.087716 0.010144 -0.050101 -0.110486 0.373495 0.065180 -0.072415 -0.127558 0.136314 -0.076100 -0.227398 0.180228 -0.014060 0.274422 -0.014847 0.00000 -7.07399207e-01 -1.10374692e-01 -1.33860676e+00 2.95138745e+02 2.34943883e+01 2.41117487e+02 5.35508718e+00 3.18408058e-01 2.16808061e+02 -6.9266 -4.2807 -0.0006 -0.0004 0.0003 11.3990 15.9754 26.9983 36.5450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7145 26.9662 36.4932 52.6909 74.5328 78.6292 90.8792 98.3430 119.0288 124.2310 145.6905 147.9657 155.2935 159.2159 174.2528 184.2707 208.8760 228.5631 230.4430 238.7836 245.3587 256.5530 267.9624 272.3802 287.8679 311.9792 330.5653 339.4117 344.2620 358.4610 365.0110 375.1567 401.1211 406.5651 416.7694 438.3229 466.7831 473.6475 486.5151 517.0619 520.3846 537.6834 563.7818 567.7962 577.2391 587.3283 591.6730 629.5034 645.7628 665.7903 691.1995 699.1219 730.6437 763.7116 768.1398 812.8886 815.6961 838.7179 853.5583 867.9846 905.2401 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