Gaussian 09 GINC-KIMIK2028 CBGUSER 000102166 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,18,16,17,10,20,8,14,9,11,19,15,22,12,21,4,3,5,13,7,6,2,1/CRV:5.3,13.3,14.3,15.3,20.3,23.1/rA:56OO1CCCCCCCCCC3C3CC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s7;s6;s7;s11s13;s6;s10s12;s7;s12;s14;s1s19s20;s2s13;s15;s22;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20895.inp" -scrdir="/scratch/" chk=000102166.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102166 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 21 53 22 4 7 8 25 5 10 26 6 11 27 9 13 16 12 14 18 9 28 29 30 31 17 32 33 15 34 35 17 19 15 22 20 36 37 23 38 39 40 41 42 43 44 21 45 46 21 47 48 49 24 50 51 52 54 55 56 1.4241 0.9724 1.2374 1.5585 1.5806 1.5562 1.1026 1.5292 1.535 1.0958 1.5434 1.5269 1.1067 1.5347 1.511 1.5464 1.5357 1.5579 1.5477 1.5421 1.0935 1.0962 1.0979 1.097 1.4956 1.0967 1.0971 1.514 1.0945 1.0943 1.3448 1.5113 1.3469 1.4567 1.528 1.0986 1.0966 1.4881 1.0963 1.0967 1.0932 1.0875 1.0947 1.0947 1.0952 1.5264 1.0978 1.0972 1.5247 1.097 1.0971 1.0969 1.5118 1.0945 1.0942 1.0943 1.0937 1.0929 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 11 5 5 5 9 9 13 3 3 3 12 12 14 3 3 3 9 9 28 6 6 6 8 8 30 4 4 4 17 17 32 5 5 5 15 15 34 7 7 17 6 6 15 7 7 7 20 20 36 11 11 13 6 6 6 38 38 39 10 10 12 7 7 7 42 42 43 12 12 12 21 21 45 14 14 14 21 21 47 1 1 1 19 19 20 2 2 13 15 15 15 50 50 51 22 22 22 54 54 55 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 23 23 23 23 23 23 24 24 24 24 24 24 53 7 8 25 8 25 25 5 10 26 10 26 26 6 11 27 11 27 27 9 13 16 13 16 16 12 14 18 14 18 18 9 28 29 28 29 29 8 30 31 30 31 31 17 32 33 32 33 33 15 34 35 34 35 35 17 19 19 15 22 22 20 36 37 36 37 37 13 23 23 38 39 40 39 40 40 12 41 41 42 43 44 43 44 44 21 45 46 45 46 46 21 47 48 47 48 48 19 20 49 20 49 49 13 24 24 50 51 52 51 52 52 54 55 56 55 56 56 107.5202 111.311 113.2237 105.6014 114.3253 106.678 104.8621 108.8017 110.0379 109.8179 111.133 109.36 107.6765 112.7385 120.3142 105.4563 104.7665 107.9302 104.8817 106.2889 98.217 114.9874 118.9137 110.7186 107.4529 110.7126 108.2766 111.3433 109.1606 107.983 109.3369 114.4487 110.5202 109.5356 108.0519 107.9037 106.0093 111.1278 110.4705 110.6071 108.9185 109.3486 106.2324 113.4537 109.022 110.6794 108.7777 107.8917 106.7868 99.6023 111.027 113.2712 111.8225 111.3333 109.5228 122.9419 117.1407 119.9166 111.4032 122.9119 125.6042 114.2956 109.5221 110.3518 107.8044 108.2125 106.3217 110.5761 119.319 130.1048 112.3339 110.4747 112.9939 107.0832 106.6239 106.9879 124.7432 115.715 119.5415 111.8364 111.7189 112.3359 107.8714 106.6931 106.0387 111.8663 111.5535 109.6547 108.7807 109.9082 104.8395 111.2547 110.6517 109.7352 110.2257 109.5012 105.2992 109.5641 108.4587 107.7572 111.2047 110.2125 109.5611 120.9562 120.7044 118.3382 110.2665 111.9344 110.3348 107.8242 108.526 107.8414 110.875 109.1928 109.1778 108.584 108.6736 110.3319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 53 7 7 7 8 8 8 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 3 3 3 10 10 10 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 13 13 13 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 13 13 13 3 3 14 14 18 18 3 3 3 12 12 12 18 18 18 3 3 3 12 12 12 14 14 14 3 3 3 28 28 28 29 29 29 4 4 32 32 33 33 5 5 34 34 35 35 7 7 19 19 7 7 7 17 17 17 6 6 22 22 6 6 15 15 7 7 7 36 36 36 37 37 37 11 11 11 13 13 13 12 12 12 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 2 2 2 13 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 15 15 15 15 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 19 20 49 5 10 26 5 10 26 5 10 26 12 14 18 12 14 18 12 14 18 9 28 29 9 28 29 9 28 29 6 11 27 6 11 27 6 11 27 17 32 33 17 32 33 17 32 33 9 13 16 9 13 16 9 13 16 15 34 35 15 34 35 15 34 35 8 30 31 8 30 31 8 30 31 15 22 15 22 15 22 38 39 40 38 39 40 38 39 40 17 19 17 19 17 19 20 36 37 20 36 37 20 36 37 42 43 44 42 43 44 42 43 44 6 30 31 6 30 31 6 30 31 12 41 12 41 12 41 13 23 13 23 13 23 10 41 10 41 21 45 46 21 45 46 11 23 11 23 2 24 2 24 21 47 48 21 47 48 21 47 48 50 51 52 50 51 52 1 20 49 1 20 49 1 20 49 1 19 49 1 19 49 1 19 49 54 55 56 54 55 56 -58.7182 179.7276 61.2038 -177.9498 60.0738 -58.2849 -47.5192 -169.4956 72.1457 66.6606 -55.3158 -173.6745 -44.503 -164.1344 75.6376 -174.3582 66.0104 -54.2176 70.2201 -49.4112 -169.6392 44.9151 -77.336 166.2235 173.8161 51.5649 -64.8756 -69.7084 168.0405 51.6 60.1598 -175.4259 -57.37 -178.5312 -54.117 63.9389 -59.7896 64.6246 -177.3194 -43.5418 -164.9229 77.9052 -164.1238 74.4951 -42.6768 76.1275 -45.2537 -162.4255 -66.2567 170.2986 56.6188 161.1773 37.7326 -75.9471 49.804 -73.6407 172.6795 -164.3474 77.6868 -46.0273 -36.2388 -154.2046 82.0813 77.3061 -40.6597 -164.3738 59.1611 -61.8543 -179.1858 168.5211 47.5057 -69.8258 -66.3625 172.6221 55.2906 -25.6515 157.4506 -139.449 43.6531 93.8731 -83.0248 58.4682 177.9662 -62.2167 178.9401 -61.5619 58.2552 -49.7002 69.7978 -170.3851 14.3223 -165.3437 133.4214 -46.2447 -107.8064 72.5276 168.6607 47.5966 -69.1177 48.0588 -73.0053 170.2805 -69.8661 169.0699 52.3556 -54.2099 66.8197 -174.1559 67.5299 -171.4405 -52.4162 -173.8102 -52.7807 66.2437 -51.2131 70.7099 -173.5979 72.3723 -165.7047 -50.0125 -173.4149 -51.4919 64.2003 13.6365 -166.1696 135.1544 -44.6517 -109.3584 70.8355 20.6989 -159.4111 138.0693 -42.0407 -99.0531 80.8369 1.5253 -178.6756 -178.8176 0.9816 50.2528 172.3596 -71.9518 -129.4239 -7.317 108.3715 3.4684 -176.4063 -179.7347 0.3906 86.8407 -93.5497 -89.6065 90.0031 -55.007 67.8833 -176.3449 67.0026 -170.1072 -54.3354 -178.3899 -55.4997 60.2721 -59.1576 -179.1877 60.714 120.7078 0.6777 -119.4205 -173.263 -53.3755 68.3287 63.0555 -177.057 -55.3529 -51.2035 68.684 -169.6118 176.8368 56.2953 -65.7875 53.7023 -66.8393 171.0779 -61.6886 177.7699 55.687 178.7764 59.1786 -61.5247 -0.8342 -120.4319 118.8647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18938 LenP2D= 59305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.61D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00130 0.00210 0.00242 0.00425 0.00484 0.00578 0.00632 0.00682 0.00766 0.01000 0.01022 0.01130 0.01248 0.01343 0.01447 0.01583 0.01638 0.01751 0.01944 0.02438 0.02743 0.02831 0.03157 0.03208 0.03303 0.03696 0.03903 0.04090 0.04347 0.04424 0.04533 0.04665 0.04709 0.04780 0.04795 0.04924 0.04991 0.05055 0.05248 0.05309 0.05367 0.05409 0.05451 0.05526 0.05602 0.05649 0.05682 0.05807 0.05984 0.06072 0.06199 0.06546 0.06787 0.06898 0.07157 0.07526 0.07694 0.07720 0.07877 0.07957 0.08053 0.08136 0.08213 0.08611 0.08812 0.09006 0.09163 0.09367 0.09502 0.10281 0.10795 0.11406 0.12865 0.13209 0.13692 0.14178 0.14854 0.15011 0.15607 0.15769 0.15905 0.15999 0.16001 0.16009 0.16016 0.16029 0.16058 0.16097 0.16139 0.16248 0.16295 0.16629 0.17424 0.17884 0.18895 0.19637 0.20306 0.21683 0.22036 0.22295 0.22682 0.23591 0.25386 0.25740 0.26155 0.26975 0.27172 0.27752 0.27980 0.28166 0.28530 0.28704 0.28858 0.28881 0.29168 0.29355 0.29515 0.30486 0.30961 0.31275 0.31604 0.32097 0.32972 0.33447 0.33571 0.33843 0.33895 0.33912 0.33923 0.33975 0.34000 0.34012 0.34024 0.34044 0.34057 0.34071 0.34086 0.34110 0.34142 0.34174 0.34205 0.34263 0.34279 0.34294 0.34305 0.34315 0.34347 0.34377 0.34420 0.34483 0.34584 0.34818 0.35081 0.36510 0.36832 0.38719 0.41604 0.52773 0.53777 0.55691 0.81992 RFO step: Lambda=-3.38781813D-08. 1 2 0.00037536 0.00000009 0.00000009 0.00000006 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 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 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 2.78932 1.87323 2.40737 2.95682 2.98080 2.94886 2.10753 2.90437 2.92151 2.09610 2.95103 2.91924 2.10742 2.92425 2.92874 2.94804 2.91592 2.96546 2.95039 2.93993 2.08913 2.09155 2.09721 2.08690 2.85938 2.09630 2.10472 2.89733 2.09126 2.10137 2.57213 2.88285 2.61332 2.80574 2.91910 2.09788 2.09006 2.84791 2.08952 2.08571 2.08503 2.08050 2.08795 2.08826 2.08541 2.92331 2.09487 2.09724 2.89453 2.09156 2.08948 2.10513 2.89227 2.09273 2.07677 2.09604 2.08370 2.09275 2.08299 1.89942 1.95625 1.97507 1.83534 1.97061 1.84881 1.86511 1.88868 1.91373 1.91149 1.94178 1.91721 1.89091 1.98706 2.12163 1.85217 1.80842 1.83468 1.83624 1.86213 1.74611 1.98770 2.06697 1.93179 1.86596 1.92083 1.89295 1.94901 1.88994 1.89663 1.91363 2.01043 1.91367 1.90379 1.89080 1.88912 1.84914 1.92288 1.90296 1.93462 1.91604 1.91616 1.87040 1.96809 1.92112 1.90717 1.91237 1.90884 1.84196 1.77569 1.99135 1.95969 1.95614 1.91941 1.86239 2.14691 2.03389 2.10236 1.91634 2.10753 2.25213 1.99752 1.89013 1.90627 1.89935 1.90254 1.86339 1.92458 2.06657 2.29066 1.94620 1.89847 1.96320 1.88634 1.88106 1.88622 2.17730 2.03524 2.07063 1.93693 1.94536 1.94547 1.88991 1.87229 1.87066 1.96040 1.91162 1.93676 1.92548 1.86196 1.86485 1.93078 1.93997 1.92422 1.89239 1.90955 1.86542 1.94613 1.86330 1.91723 1.92781 1.90041 1.90860 2.09265 2.07326 2.11693 1.91588 1.99373 1.92739 1.88642 1.84986 1.88454 1.96772 1.92275 1.88895 1.88979 1.91748 1.87505 -1.01389 -3.12096 1.09454 -3.08937 1.07296 -0.99973 -0.83638 -2.95723 1.25327 1.19313 -0.92772 -3.00041 -0.79401 -2.85860 1.31398 -3.04934 1.16925 -0.94134 1.19841 -0.86618 -2.97678 0.81610 -1.32158 2.94390 3.06173 0.92404 -1.09366 -1.19571 2.94979 0.93209 1.03706 -3.06442 -0.97231 3.14051 -0.96097 1.13115 -1.04899 1.13272 -3.05835 -0.76158 -2.90290 1.36514 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0.00000 0.00002 -0.00006 -0.00003 -0.00003 -0.00006 -0.00005 0.00002 -0.00001 0.00001 -0.00008 -0.00042 -0.00014 -0.00048 -0.00005 -0.00010 0.00000 -0.00005 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00045 -0.00048 -0.00043 -0.00008 -0.00012 -0.00006 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00012 0.00011 -0.00003 0.00017 0.00015 0.00002 -0.00005 0.00000 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00005 -0.00004 0.00000 0.00003 0.00005 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00009 -0.00001 -0.00008 -0.00002 0.00005 -0.00002 0.00003 -0.00007 -0.00003 0.00006 -0.00003 0.00005 0.00047 0.00045 0.00046 0.00000 0.00003 0.00002 0.00005 0.00007 0.00006 0.00002 0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00010 -0.00013 -0.00011 -0.00006 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 0.00005 0.00016 0.00007 0.00003 0.00013 0.00004 0.00001 0.00012 0.00003 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00008 -0.00003 -0.00010 -0.00014 -0.00009 -0.00006 -0.00010 -0.00005 -0.00006 -0.00008 -0.00009 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00006 -0.00003 -0.00006 -0.00006 -0.00004 -0.00008 -0.00009 -0.00006 0.00021 0.00018 0.00023 0.00021 0.00022 0.00020 -0.00012 -0.00011 -0.00014 -0.00013 -0.00013 -0.00016 -0.00010 -0.00009 -0.00013 -0.00002 0.00008 -0.00001 0.00010 -0.00002 0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 0.00009 0.00009 0.00006 0.00012 0.00012 0.00009 0.00009 0.00009 0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00009 0.00045 0.00010 0.00046 0.00014 0.00050 0.00000 0.00005 -0.00011 -0.00006 -0.00005 -0.00007 -0.00008 0.00005 0.00002 0.00002 -0.00019 -0.00062 -0.00015 -0.00058 -0.00022 -0.00058 -0.00026 -0.00063 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00005 0.00002 0.00012 0.00050 0.00047 0.00057 -0.00006 -0.00001 -0.00007 -0.00005 -0.00001 -0.00006 -0.00005 0.00000 -0.00006 0.00007 0.00003 0.00008 0.00005 0.00001 0.00006 0.00006 0.00002 0.00007 -0.00065 -0.00069 -0.00069 -0.00029 -0.00033 -0.00033 2.78927 1.87323 2.40741 2.95683 2.98082 2.94888 2.10753 2.90437 2.92149 2.09610 2.95105 2.91926 2.10742 2.92427 2.92875 2.94802 2.91593 2.96547 2.95038 2.93994 2.08913 2.09155 2.09721 2.08689 2.85939 2.09630 2.10472 2.89733 2.09125 2.10137 2.57212 2.88285 2.61329 2.80571 2.91911 2.09788 2.09006 2.84791 2.08951 2.08572 2.08502 2.08050 2.08795 2.08827 2.08541 2.92331 2.09488 2.09724 2.89452 2.09156 2.08949 2.10514 2.89224 2.09272 2.07680 2.09604 2.08373 2.09274 2.08299 1.89946 1.95626 1.97508 1.83532 1.97063 1.84880 1.86510 1.88867 1.91372 1.91153 1.94177 1.91721 1.89091 1.98709 2.12163 1.85214 1.80848 1.83466 1.83619 1.86209 1.74610 1.98774 2.06702 1.93180 1.86591 1.92081 1.89297 1.94901 1.88996 1.89662 1.91362 2.01048 1.91367 1.90378 1.89079 1.88910 1.84913 1.92291 1.90295 1.93463 1.91604 1.91616 1.87038 1.96808 1.92112 1.90718 1.91236 1.90884 1.84197 1.77567 1.99135 1.95966 1.95618 1.91941 1.86241 2.14691 2.03391 2.10234 1.91639 2.10755 2.25208 1.99753 1.89012 1.90627 1.89935 1.90254 1.86339 1.92460 2.06665 2.29057 1.94620 1.89846 1.96322 1.88634 1.88107 1.88619 2.17732 2.03523 2.07063 1.93693 1.94537 1.94548 1.88990 1.87229 1.87064 1.96041 1.91162 1.93676 1.92545 1.86198 1.86484 1.93079 1.93999 1.92422 1.89239 1.90953 1.86541 1.94616 1.86332 1.91724 1.92780 1.90038 1.90857 2.09268 2.07322 2.11694 1.91597 1.99372 1.92731 1.88640 1.84991 1.88452 1.96775 1.92268 1.88892 1.88985 1.91745 1.87510 -1.01342 -3.12051 1.09501 -3.08937 1.07299 -0.99971 -0.83633 -2.95716 1.25333 1.19315 -0.92768 -3.00037 -0.79400 -2.85861 1.31398 -3.04936 1.16921 -0.94138 1.19839 -0.86622 -2.97681 0.81600 -1.32171 2.94380 3.06166 0.92395 -1.09373 -1.19578 2.94969 0.93201 1.03711 -3.06426 -0.97223 3.14053 -0.96084 1.13119 -1.04898 1.13284 -3.05832 -0.76162 -2.90292 1.36510 -2.85021 1.29166 -0.72349 1.32378 -0.81753 -2.83269 -1.13860 2.98195 0.99800 2.80407 0.64143 -1.34252 0.88102 -1.28161 3.01763 -2.87013 1.30297 -0.81889 -0.60861 -2.71869 1.44264 1.31331 -0.79678 -2.91864 1.00780 -1.09601 3.13229 2.95694 0.85313 -1.20176 -1.16356 3.01582 0.96094 -0.44968 2.80922 -2.46227 0.79663 1.62599 -1.39829 0.95206 3.03067 -1.16359 3.04988 -1.15470 0.93423 -0.95929 1.11932 -3.07493 0.25084 -2.89776 2.31731 -0.83129 -1.88834 1.24625 2.96138 0.83943 -1.18363 0.87730 -1.24465 3.01547 -1.18948 2.97176 0.94870 -0.86853 1.23949 -2.95432 1.25349 -2.92167 -0.83230 -2.96706 -0.85904 1.23034 -0.90456 1.19136 -3.03999 1.24535 -2.94191 -0.89007 -3.04025 -0.94433 1.10751 0.23665 -2.90007 2.38285 -0.75387 -1.88913 1.25733 0.34061 -2.85074 2.47507 -0.71628 -1.73946 1.35238 0.03014 -3.11641 -3.10418 0.03245 0.89445 3.04038 -1.18810 -2.25396 -0.10803 1.94668 0.07394 -3.00945 3.08568 0.00229 0.24670 -2.86633 -2.75265 0.41751 -0.99350 1.10989 -3.10798 1.12338 -3.05642 -0.99110 -3.13369 -1.03031 1.03500 -0.77003 -2.89183 1.26343 2.30949 0.18769 -1.94024 -3.00721 -0.93828 1.15772 1.13785 -3.07641 -0.98040 -0.88147 1.18746 -2.99972 3.10489 0.98610 -1.10498 0.97335 -1.14544 3.04667 -1.05514 3.10926 1.01818 -2.53236 1.63759 -0.40778 0.58098 -1.53226 2.70556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.002823 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.634486e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 21 53 22 4 7 8 25 5 10 26 6 11 27 9 13 16 12 14 18 9 28 29 30 31 17 32 33 15 34 35 17 19 15 22 20 36 37 23 38 39 40 41 42 43 44 21 45 46 21 47 48 49 24 50 51 52 54 55 56 1.476 0.9913 1.2739 1.5647 1.5774 1.5605 1.1153 1.5369 1.546 1.1092 1.5616 1.5448 1.1152 1.5474 1.5498 1.56 1.543 1.5693 1.5613 1.5557 1.1055 1.1068 1.1098 1.1043 1.5131 1.1093 1.1138 1.5332 1.1066 1.112 1.3611 1.5255 1.3829 1.4847 1.5447 1.1102 1.106 1.507 1.1057 1.1037 1.1033 1.101 1.1049 1.1051 1.1036 1.5469 1.1086 1.1098 1.5317 1.1068 1.1057 1.114 1.5305 1.1074 1.099 1.1092 1.1026 1.1074 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 11 5 5 5 9 9 13 3 3 3 12 12 14 3 3 3 9 9 28 6 6 6 8 8 30 4 4 4 17 17 32 5 5 5 15 15 34 7 7 17 6 6 15 7 7 7 20 20 36 11 11 13 6 6 6 38 38 39 10 10 12 7 7 7 42 42 43 12 12 12 21 21 45 14 14 14 21 21 47 1 1 1 19 19 20 2 2 13 15 15 15 50 50 51 22 22 22 54 54 55 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 23 23 23 23 23 23 24 24 24 24 24 24 53 7 8 25 8 25 25 5 10 26 10 26 26 6 11 27 11 27 27 9 13 16 13 16 16 12 14 18 14 18 18 9 28 29 28 29 29 8 30 31 30 31 31 17 32 33 32 33 33 15 34 35 34 35 35 17 19 19 15 22 22 20 36 37 36 37 37 13 23 23 38 39 40 39 40 40 12 41 41 42 43 44 43 44 44 21 45 46 45 46 46 21 47 48 47 48 48 19 20 49 20 49 49 13 24 24 50 51 52 51 52 52 54 55 56 55 56 56 108.8289 112.0851 113.1634 105.1574 112.9078 105.9289 106.8629 108.2135 109.6488 109.5202 111.2557 109.8479 108.3414 113.8501 121.5606 106.1216 103.615 105.1192 105.2088 106.6919 100.0445 113.8871 118.4287 110.6835 106.9116 110.0552 108.4582 111.6698 108.2854 108.6691 109.643 115.1894 109.6451 109.0792 108.335 108.2386 105.9481 110.1731 109.0319 110.8455 109.7812 109.7877 107.1661 112.7633 110.0718 109.2731 109.5705 109.3684 105.5366 101.7397 114.0958 112.2819 112.0788 109.9743 106.707 123.009 116.5333 120.4565 109.7982 120.7527 129.0378 114.4493 108.2967 109.2215 108.8245 109.0076 106.7644 110.2705 118.4055 131.245 111.509 108.7741 112.4832 108.0791 107.777 108.0724 124.7502 116.6107 118.6385 110.978 111.4607 111.4675 108.2838 107.2744 107.181 112.3227 109.528 110.9684 110.3219 106.6824 106.8478 110.6258 111.1523 110.2496 108.4257 109.4089 106.8806 111.5053 106.7591 109.8491 110.4552 108.8853 109.3547 119.8998 118.7889 121.291 109.7718 114.2322 110.4314 108.0837 105.9892 107.9764 112.7422 110.1654 108.2291 108.2768 109.8636 107.4324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 53 7 7 7 8 8 8 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 3 3 3 10 10 10 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 13 13 13 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 13 13 13 3 3 14 14 18 18 3 3 3 12 12 12 18 18 18 3 3 3 12 12 12 14 14 14 3 3 3 28 28 28 29 29 29 4 4 32 32 33 33 5 5 34 34 35 35 7 7 19 19 7 7 7 17 17 17 6 6 22 22 6 6 15 15 7 7 7 36 36 36 37 37 37 11 11 11 13 13 13 12 12 12 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 2 2 2 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 15 15 15 15 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 19 20 49 5 10 26 5 10 26 5 10 26 12 14 18 12 14 18 12 14 18 9 28 29 9 28 29 9 28 29 6 11 27 6 11 27 6 11 27 17 32 33 17 32 33 17 32 33 9 13 16 9 13 16 9 13 16 15 34 35 15 34 35 15 34 35 8 30 31 8 30 31 8 30 31 15 22 15 22 15 22 38 39 40 38 39 40 38 39 40 17 19 17 19 17 19 20 36 37 20 36 37 20 36 37 42 43 44 42 43 44 42 43 44 6 30 31 6 30 31 6 30 31 12 41 12 41 12 41 13 23 13 23 13 23 10 41 10 41 21 45 46 21 45 46 11 23 11 23 2 24 2 24 21 47 48 21 47 48 21 47 48 50 51 52 50 51 52 1 20 49 1 20 49 1 20 49 1 19 49 1 19 49 1 19 49 54 55 56 54 55 -58.0916 -178.8181 62.7126 -177.0081 61.4761 -57.2803 -47.9209 -169.4366 71.8069 68.3612 -53.1545 -171.911 -45.4936 -163.7859 75.2857 -174.7143 66.9933 -53.935 68.6639 -49.6284 -170.5568 46.7593 -75.7211 168.6733 175.424 52.9435 -62.6621 -68.5093 169.0103 53.4047 59.4189 -175.5785 -55.709 179.9379 -55.0595 64.81 -60.1027 64.8999 -175.2306 -43.6352 -166.3238 78.2169 -163.3048 74.0066 -41.4527 75.847 -46.8415 -162.3008 -65.2349 170.8574 57.1827 160.6668 36.7591 -76.9155 50.4826 -73.4251 172.9002 -164.4432 74.6596 -46.9137 -34.8726 -155.7697 82.657 75.2455 -45.6516 -167.225 57.746 -62.7932 179.4691 169.4235 48.8843 -68.8534 -66.6621 172.7987 55.061 -25.7767 160.9463 -141.0909 45.632 93.1494 -80.1276 54.5556 173.6509 -66.6603 174.7527 -66.152 53.5368 -54.9576 64.1377 -176.1735 14.3734 -166.0338 132.7721 -47.6351 -108.1927 71.4001 169.6792 48.1009 -67.8128 50.27 -71.3084 172.778 -68.1479 170.2738 54.3602 -49.7618 71.0191 -169.2681 71.8223 -167.3967 -47.6839 -169.9979 -49.217 70.4958 -51.8329 68.2547 -174.182 71.3463 -168.566 -51.0028 -174.1987 -54.1111 63.4522 13.557 -166.161 136.5255 -43.1924 -108.2414 72.0407 19.5102 -163.3608 141.8051 -41.0659 -99.6718 77.4572 1.7273 -178.56 -177.8501 1.8626 51.251 174.205 -68.0687 -129.1451 -6.1911 111.5352 4.2474 -172.3934 176.8053 0.1644 14.1474 -164.1954 -157.6999 23.9573 -56.9242 63.5899 -178.0764 64.3641 -175.1217 -56.788 -179.5483 -59.0341 59.2995 -44.1222 -165.6907 72.3824 132.2951 10.7266 -111.2002 -172.2972 -53.7588 66.3367 65.1965 -176.2651 -56.1696 -50.5018 68.0366 -171.868 177.8928 56.4977 -63.3154 55.7662 -65.6289 174.558 -60.4583 178.1465 58.3335 -145.0566 93.8663 -23.3246 33.3042 -87.7729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,18,16,17,10,20,8,14,9,11,19,15,22,12,21,4,3,5,13,7,6,2,1/CRV:5.3,13.3,14.3,15.3,20.3,23.1/rA:56OO1CCCCCCCCCC3C3CC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s7;s6;s7;s11s13;s6;s10s12;s7;s12;s14;s1s19s20;s2s13;s15;s22;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6292660 0.1162343 0.1069737 -9.90950 -9.90290 -9.89532 -9.89507 -9.89171 -9.89107 -9.89030 -9.88999 -9.88841 -9.88783 -9.88760 -9.88745 -9.88703 -9.88696 -9.88587 -9.88435 -9.88191 -9.87673 -9.87471 -0.96019 -0.94032 -0.80522 -0.77784 -0.73738 -0.72076 -0.69972 -0.69327 -0.67804 -0.66935 -0.65441 -0.62952 -0.62565 -0.61264 -0.59616 -0.57067 -0.55052 -0.53914 -0.52225 -0.50904 -0.50036 -0.48472 -0.46389 -0.44878 -0.43721 -0.42995 -0.42645 -0.41719 -0.41200 -0.40631 -0.39937 -0.39464 -0.38463 -0.38359 -0.37823 -0.37613 -0.36950 -0.36511 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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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.8347 2.3815 2.4904 3.5455 -173.6784 -140.7184 -144.7109 -1.6134 9.0195 -1.7166 -20.6425 12.3175 8.3250 -1.6134 9.0195 -1.7166 0.3579 9.2875 3.6562 -8.3412 128.5408 81.5498 0.3347 1.9461 6.3626 -23.4528 -12173.1221 -1797.2767 -817.3383 -341.8595 215.8812 -33.5774 -3.5053 -42.1188 -2.2937 -2052.3804 -1922.5152 -437.7478 -36.9765 -7.0988 -1.4520 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,18,16,17,10,20,8,14,9,11,19,15,22,12,21,4,3,5,13,7,6,2,1/CRV:5.3,13.3,14.3,15.3,20.3,23.1/rA:56OO1CCCCCCCCCC3C3CC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s7;s6;s7;s11s13;s6;s10s12;s7;s12;s14;s1s19s20;s2s13;s15;s22;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6271978 0.1138981 0.1033551 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= 289 289 289 289 289 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18782 LenP2D= 58684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.81D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 289 289 289 289 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1005.99880068538 -1006.21163331615 -0.212832630767 -1006.47561684333 -0.263983527179 -1004.77647738874 1.699139454595 -1006.35723186350 -1.580754474765 -1006.57335563811 -0.216123774608 -1006.57973653262 -0.006380894507 -1006.58059983591 -0.000863303296 -1006.58071970459 -0.000119868679 -1006.58072651816 -0.000006813571 -1006.58097747447 -0.000250956308 -1006.58098829060 -0.000010816131 -1006.58098314211 0.000005148488 -1006.58098909581 -0.000005953699 -1006.58098930346 -0.000000207643 -1006.58098930588 -0.000000002422 -1006.58098930601 -0.000000000133 -1006.58098930605 -0.000000000042 -1006.58098931 18 1.002650540160e+03 -6.767116142060e+03 2.545187658644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -3.28400523e-01 9.36959043e-01 9.79807325e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027096523 -0.016710180 -0.007248917 0.025385697 -0.016101098 -0.031341825 -0.001601801 0.001494072 -0.005084516 -0.001588370 -0.001528344 0.005405036 -0.019176514 0.004846614 -0.008241433 -0.009544417 -0.002432784 0.002164138 0.004976540 -0.003410724 0.000980724 -0.001673367 0.003017303 -0.002785303 0.001947473 -0.003238986 0.000345545 0.000212611 -0.001950523 -0.004172525 -0.002319542 -0.002833367 0.006334006 -0.002839722 -0.004418740 0.003168504 0.000983873 0.000404721 0.006499851 -0.000778303 0.001437098 0.000841253 0.001126597 0.016730519 0.000298156 -0.001576398 0.000193628 -0.003284684 0.005917689 0.004875880 0.000161925 -0.000480958 -0.001755241 -0.002382620 0.007908371 0.000799608 0.000335039 -0.003267056 -0.002400498 0.000770620 0.012570187 -0.006387359 -0.005013825 -0.001964631 0.000945868 0.016886440 0.006025012 -0.008092013 0.000583739 -0.007912891 0.003744937 0.005444547 -0.002527203 0.003425319 0.007617365 -0.000858029 -0.000803848 -0.008262780 0.002298776 -0.004462893 0.004113767 -0.001613202 -0.001519401 -0.007714929 -0.003918815 -0.004529204 0.003544733 0.002068607 0.002878535 0.007251816 0.002146353 -0.007614133 -0.002625739 0.003933141 0.007191908 -0.001942740 0.005801647 0.002022643 0.008803643 0.000044245 0.008897552 0.000745416 -0.001469030 0.005052672 -0.008276061 0.003899652 0.002739703 0.006477137 0.004068172 -0.005052258 -0.002343742 0.003298882 0.004675691 -0.000366498 0.004398709 -0.003952000 -0.000018997 -0.007684658 -0.001824303 -0.001268334 -0.005746944 0.006810379 0.000883983 0.004228206 0.004424788 -0.002651561 0.002744357 -0.006817808 -0.000271454 -0.006103614 0.001525746 -0.000473291 0.001779114 0.008403405 0.002687073 -0.005379620 -0.006678697 -0.005900646 -0.002828016 0.002015384 -0.006958453 -0.003038421 -0.003096353 0.004878466 0.009560073 0.002914705 0.009985813 0.002077741 0.006804646 -0.004205927 0.006850741 -0.002452459 0.000516024 -0.000605133 0.006934705 0.005378037 -0.010619207 0.013836979 0.001385509 -0.003119591 0.001407500 0.005060215 0.007912522 -0.002294571 0.001980887 0.003166987 -0.008094719 0.001307390 0.031341825 0.006644377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1006.60596038916 -1006.60594405926 0.000016329900 -1006.60636474607 -0.000420686808 -1006.60636328326 0.000001462805 -1006.60636492381 -0.000001640554 -1006.60637238202 -0.000007458205 -1006.60637301626 -0.000000634242 -1006.60637302262 -0.000000006356 -1006.60637302288 -0.000000000266 -1006.60637302287 0.000000000012 -1006.60637302292 -0.000000000049 -1006.60637302 11 1.001279764542e+03 -6.722171407964e+03 2.523753728893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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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1.026076 1.041277 1.043441 1.050606 1.058438 1.071773 1.090154 1.094375 1.097118 1.103888 1.112240 1.118992 1.125506 1.139598 1.149785 1.156009 1.159384 1.169961 1.177860 1.181937 1.184815 1.205326 1.205817 1.220055 1.238837 1.255330 1.265774 1.273323 1.305156 1.318588 1.331098 1.338063 1.343636 1.363705 1.408399 1.443356 1.461393 1.481359 1.496400 1.518405 1.634977 1.656368 1.699229 1.773601 22.382581 22.460508 22.543004 22.569033 22.584323 22.610189 22.612767 22.625404 22.638298 22.650468 22.652811 22.660925 22.668510 22.688550 22.704955 22.711051 22.725065 22.751446 22.768932 22.784067 22.795691 22.804625 41.539259 41.563403 29.118251 29.117091 15.956244 15.960540 15.955643 15.958501 15.953020 15.957758 15.955284 15.955614 15.955048 15.956420 15.956428 15.954617 15.957902 15.956432 15.955363 15.954991 15.956938 15.956343 15.956810 15.955677 15.956750 15.955576 2.607202 2.521230 1.345848 1.359301 1.397133 1.386083 1.436765 1.505994 1.498394 1.442013 1.445872 1.422653 1.535444 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1.596113 1.683614 1.687393 1.598424 1.529900 1.615095 1.580905 1.663335 1.555724 1.740610 1.753170 1.798421 1.668018 1.582740 1.771252 1.877661 1.890253 2.221660 1.973700 1.860591 2.051487 2.251284 2.188198 2.172805 2.082858 2.173909 2.240292 2.141705 2.150206 2.342968 1.789140 2.305485 1.888668 2.111176 2.192069 1.676540 1.954775 2.305279 2.219319 2.152953 1.869696 2.102940 1.938905 2.413762 2.440318 2.032065 2.102649 2.267758 2.343846 2.271464 1.969126 2.335666 2.251085 1.979298 2.114882 2.285210 2.173391 2.336708 2.228955 2.153731 2.175047 1.976123 2.149678 2.163483 2.088883 2.160386 2.380432 2.493977 2.457050 2.390916 2.246669 3.041341 2.639839 2.910038 2.710430 2.715091 2.720174 2.927984 2.761787 2.874823 3.023817 2.751147 2.799961 3.001226 2.906498 3.011341 2.928816 2.950582 2.922059 2.938476 2.948474 2.887327 2.636065 2.761368 2.752520 2.730894 2.839267 2.808719 2.869399 2.798230 2.770312 2.722521 2.887615 2.628782 2.834920 2.707377 2.735458 2.784987 2.723067 2.847939 2.730172 2.774893 2.900796 2.824695 2.716700 2.663932 2.768562 2.751896 2.861908 2.901170 2.832612 2.926780 2.864108 2.998098 3.252176 3.162988 3.089359 3.100788 3.280069 3.362617 5.142538 4.760768 57.416607 57.414707 57.414000 57.412874 57.413391 57.394071 57.407890 57.404632 57.393222 57.398632 57.396097 57.392314 57.390502 57.387971 57.399895 57.396264 57.386604 57.406243 57.397241 57.393611 57.396549 57.403384 105.847120 105.844000 1.001279764542D+03 PT27915S 2017-07-27T07:24:10.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13228 0.85949 0.94259 0.90861 1.02460 1.10578 1.33718 0.28120 0.31989 0.51068 1.13251 0.85916 0.97586 0.86295 1.09615 1.10056 1.18453 0.31677 0.35864 0.29835 1.17434 0.81395 0.71680 0.62006 0.85374 0.85907 0.89652 0.01855 0.04161 0.10731 1.17426 0.81390 0.71728 0.59832 0.87276 0.86087 0.90775 0.06444 0.05094 0.14883 1.17430 0.81387 0.71894 0.60637 0.88060 0.85348 0.89847 0.08468 0.02405 0.14715 1.17430 0.81376 0.72100 0.56680 0.85165 0.88870 0.86270 -0.08162 -0.01632 -0.10643 1.17434 0.81373 0.71440 0.63119 0.86351 0.86206 0.85425 -0.02623 -0.06713 -0.09485 1.17423 0.81408 0.71806 0.66050 0.86207 0.88921 0.92769 0.09524 0.18684 0.23418 1.17425 0.81407 0.71936 0.67208 0.87105 0.89749 0.90846 0.11261 0.15563 0.21418 1.17421 0.81410 0.72364 0.65620 0.88551 0.90250 0.91434 0.05732 0.16306 0.20641 1.17420 0.81407 0.72050 0.66309 0.87113 0.90970 0.92483 0.09503 0.18322 0.30669 1.17440 0.81385 0.74867 0.39136 0.89191 0.91368 0.77328 -0.14608 -0.23146 0.17255 1.17428 0.81370 0.74822 0.41389 0.89829 0.92831 0.81290 -0.06695 -0.10279 0.23551 1.17426 0.81409 0.72089 0.65273 0.86907 0.90185 0.90292 0.07619 0.20605 0.21646 1.17439 0.81386 0.74934 0.40309 0.88865 0.91363 0.77636 -0.08908 -0.06889 0.16489 1.17420 0.81418 0.72252 0.72073 0.93329 0.93268 0.86265 0.23852 0.27969 0.15030 1.17437 0.81395 0.74211 0.58477 0.90413 0.93260 0.77988 0.16264 0.14051 0.27363 1.17420 0.81417 0.72195 0.73288 0.93039 0.92275 0.87298 0.26479 0.24845 0.16480 1.17421 0.81405 0.72215 0.68285 0.88465 0.90884 0.91186 0.17986 0.19866 0.21540 1.17422 0.81414 0.72258 0.63191 0.87737 0.87954 0.93331 0.09390 0.12202 0.22344 1.17439 0.81409 0.74551 0.51394 0.72429 0.91542 0.92923 -0.01656 0.10409 0.16190 1.17457 0.81362 0.79051 0.40364 0.80950 0.78370 0.89123 0.14145 0.18452 0.03035 1.17414 0.81427 0.72449 0.71405 0.90890 0.92499 0.92668 0.18567 0.23832 0.22426 1.17418 0.81422 0.73314 0.68100 0.93871 0.93099 0.88259 0.21843 0.21536 0.15369 0.52010 0.27766 0.52428 0.21400 0.51911 0.24601 0.52271 0.24661 0.52122 0.25462 0.51930 0.27200 0.51955 0.26836 0.51853 0.26138 0.51728 0.26247 0.51904 0.25788 0.51752 0.23430 0.51899 0.26800 0.52052 0.25457 0.51502 0.24604 0.51309 0.24357 0.51864 0.25002 0.52269 0.25890 0.51637 0.25259 0.51705 0.25797 0.51694 0.25002 0.51947 0.27455 0.51420 0.24528 0.51656 0.25962 0.51696 0.25911 0.52509 0.26736 0.51250 0.24948 0.51481 0.25160 0.51332 0.25552 0.50061 0.16672 0.51282 0.25299 0.50732 0.24157 0.50746 0.24294 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422303 -0.185478 -0.101942 -0.209344 -0.201917 0.325447 0.274729 -0.562100 -0.539182 -0.497282 -0.662461 0.497829 0.144649 -0.534509 0.273770 -0.828756 -0.508575 -0.847360 -0.692534 -0.472436 -0.066300 -0.023080 -0.835771 -0.742317 0.202241 0.261726 0.234885 0.230686 0.224160 0.208702 0.212090 0.220088 0.220253 0.223078 0.248185 0.213014 0.224912 0.238933 0.243338 0.231341 0.218409 0.231035 0.224984 0.233040 0.205978 0.240517 0.223821 0.223924 0.207551 0.238015 0.233593 0.231156 0.332669 0.234193 0.251106 0.249600 0.00000 -9.91106 -9.90687 -9.90625 -9.90533 -9.90188 -9.89880 -9.89503 -9.89489 -9.89478 -9.89419 -9.89310 -9.89233 -9.88971 -9.88867 -9.88428 -9.88118 -9.87843 -9.87715 -9.87177 -0.93384 -0.91764 -0.79521 -0.77202 -0.73300 -0.71245 -0.69615 -0.68455 -0.67087 -0.66511 -0.64830 -0.62604 -0.62128 -0.60658 -0.59188 -0.56544 -0.54342 -0.53276 -0.52142 -0.50221 -0.49598 -0.47708 -0.45438 -0.44549 -0.43242 -0.42381 -0.42307 -0.41280 -0.40574 -0.40129 -0.39049 -0.38860 -0.38445 -0.38288 -0.37527 -0.36925 -0.36352 -0.35899 -0.35597 -0.35434 -0.34890 -0.34138 -0.33641 -0.33553 -0.32815 -0.32718 -0.32584 -0.31552 -0.31010 -0.30685 -0.30483 -0.30245 -0.29409 -0.28586 -0.28076 -0.27944 -0.27496 -0.26950 -0.26179 -0.25781 -0.24173 -0.23464 -0.21497 -0.21426 -0.19756 -0.18958 -0.08484 -0.01052 0.01792 0.04643 0.06757 0.07557 0.08086 0.08491 0.09296 0.09953 0.10082 0.10712 0.11040 0.11311 0.11520 0.11974 0.12633 0.12908 0.12986 0.13367 0.13671 0.13695 0.14128 0.14395 0.14549 0.14950 0.15075 0.15727 0.15928 0.16559 0.16700 0.17059 0.17604 0.17919 0.18086 0.18273 0.18926 0.19268 0.19444 0.19825 0.20302 0.21015 0.21074 0.21500 0.21549 0.22344 0.22714 0.23100 0.23324 0.23641 0.24381 0.24573 0.24735 0.25455 0.25971 0.26012 0.26750 0.27578 0.27789 0.28461 0.29287 0.29842 0.30262 0.30770 0.31426 0.32277 0.32496 0.32839 0.33086 0.33757 0.34292 0.35012 0.35269 0.36170 0.36345 0.37721 0.38241 0.38629 0.38875 0.39903 0.40254 0.40521 0.41292 0.41959 0.42289 0.42994 0.43559 0.44340 0.44783 0.45317 0.45810 0.46095 0.46735 0.47732 0.48002 0.48620 0.49048 0.49920 0.50835 0.51914 0.52187 0.53249 0.53599 0.54213 0.54712 0.56002 0.56366 0.57041 0.57860 0.58525 0.59517 0.60531 0.61380 0.62775 0.63386 0.64104 0.65290 0.66434 0.68401 0.69049 0.72176 0.73715 0.74673 0.77052 0.79119 0.80236 0.81480 0.82612 0.83735 0.85698 0.87952 0.88109 0.88479 0.89946 0.90225 0.91222 0.92470 0.93539 0.94061 0.95511 0.96343 0.97524 0.98452 0.99828 1.01338 1.02115 1.02608 1.04128 1.04344 1.05061 1.05844 1.07177 1.09015 1.09437 1.09712 1.10389 1.11224 1.11899 1.12551 1.13960 1.14978 1.15601 1.15938 1.16996 1.17786 1.18194 1.18482 1.20533 1.20582 1.22005 1.23884 1.25533 1.26577 1.27332 1.30516 1.31859 1.33110 1.33806 1.34364 1.36370 1.40840 1.44336 1.46139 1.48136 1.49640 1.51841 1.63498 1.65637 1.69923 1.77360 22.38258 22.46051 22.54300 22.56903 22.58432 22.61019 22.61277 22.62540 22.63830 22.65047 22.65281 22.66092 22.66851 22.68855 22.70495 22.71105 22.72506 22.75145 22.76893 22.78407 22.79569 22.80462 41.53926 41.56340 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75099 -18.74101 -9.98124 -9.94274 -9.93041 -9.91106 -9.90687 -9.90625 -9.90533 -9.90188 -9.89880 -9.89503 -9.89489 -9.89478 -9.89419 -9.89310 -9.89233 -9.88971 -9.88867 -9.88428 -9.88118 -9.87843 -9.87715 -9.87177 -0.93384 -0.91764 -0.79521 -0.77202 -0.73300 -0.71245 -0.69615 -0.68455 -0.67087 -0.66511 -0.64830 -0.62604 -0.62128 -0.60658 -0.59188 -0.56544 -0.54342 -0.53276 -0.52142 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0.26270 0.15191 1.17441 0.81399 0.74163 0.60063 0.89412 0.92242 0.77792 0.14843 0.13530 0.27668 1.17424 0.81419 0.72081 0.74210 0.92453 0.91701 0.86550 0.26260 0.24422 0.16436 1.17426 0.81408 0.72040 0.69534 0.87331 0.90376 0.90432 0.16647 0.19770 0.22217 1.17426 0.81415 0.72218 0.64219 0.87057 0.87393 0.92790 0.09455 0.11653 0.21616 1.17448 0.81409 0.74332 0.53579 0.70486 0.90682 0.91644 -0.00973 0.09238 0.17037 1.17464 0.81373 0.78722 0.38655 0.87091 0.84916 0.73356 0.08377 0.08805 0.12368 1.17417 0.81428 0.72067 0.75277 0.90532 0.91752 0.91952 0.18828 0.23169 0.23094 1.17422 0.81422 0.72740 0.71739 0.88390 0.94447 0.90249 0.17213 0.24793 0.20232 0.51489 0.28956 0.51815 0.23087 0.51499 0.26609 0.51813 0.25759 0.51701 0.26507 0.51412 0.29059 0.51162 0.23880 0.51362 0.27264 0.51047 0.27820 0.51288 0.25845 0.50860 0.25583 0.51392 0.28023 0.51646 0.26263 0.51309 0.27142 0.50801 0.23154 0.51502 0.25938 0.51644 0.27613 0.51247 0.26318 0.51250 0.26350 0.51379 0.26063 0.51456 0.28289 0.50931 0.26325 0.51248 0.26994 0.51283 0.26428 0.51690 0.28621 0.50731 0.25518 0.51381 0.23179 0.50489 0.25705 0.49094 0.17899 0.50943 0.25404 0.50466 0.26243 0.50499 0.23888 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444435 -0.238674 -0.096912 -0.201982 -0.150899 0.311313 0.265745 -0.551269 -0.526936 -0.493271 -0.671695 0.492051 0.090573 -0.517878 0.297142 -0.826262 -0.485522 -0.829573 -0.671801 -0.452421 -0.048810 0.088738 -0.855163 -0.786477 0.195545 0.250980 0.218924 0.224285 0.217916 0.195294 0.249583 0.213734 0.211332 0.228662 0.235560 0.205845 0.220914 0.215488 0.260455 0.225594 0.207425 0.224349 0.223999 0.225577 0.202545 0.227443 0.217580 0.222892 0.196887 0.237506 0.254403 0.238051 0.330073 0.236538 0.232908 0.256127 0.00000 5.71166931e-01 1.89517868e+00 5.81314987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4518 4.8171 1.4776 5.2436 -152.8823 -148.8004 -145.0665 5.9561 2.6893 -0.0356 -3.9659 0.1160 3.8499 5.9561 2.6893 -0.0356 184.9263 58.9828 -9.3756 -28.6351 153.9472 41.1577 15.5606 7.0294 1.5684 -10.7722 -11582.4169 -1934.7237 -740.8552 -349.8376 -192.6739 167.7803 -36.5971 -215.5635 -36.2118 -2237.1435 -1974.4534 -435.0886 -14.6567 -64.2970 22.9633 0 -1006.606373 6.401E-9 1.022E-5 -2.948551,0.0862337,2.8623173,4.4282111,1.9994233,-0.0264576 C01 [X(C22H32O2)] 0.5711669 1.8951787 0.581315 @ 0.000015430 0.000006521 0.000008937 -0.000001358 -0.000031460 -0.000018417 -0.000003669 0.000005080 -0.000000091 -0.000011350 0.000009585 0.000000036 0.000000494 -0.000009354 -0.000001423 -0.000000221 -0.000030656 -0.000002871 -0.000002511 -0.000007844 0.000002228 0.000002925 -0.000001526 0.000004088 -0.000003421 -0.000002663 0.000003026 0.000007611 -0.000004195 -0.000004094 -0.000012865 0.000026475 0.000000777 0.000000793 0.000003814 -0.000011972 0.000018648 0.000043157 -0.000000019 0.000002351 0.000000859 -0.000005565 0.000012218 -0.000028101 -0.000015441 0.000006969 0.000009700 0.000014026 -0.000000937 -0.000004379 -0.000008471 0.000000639 -0.000000567 0.000000490 0.000002220 -0.000002759 -0.000000399 -0.000001121 0.000007104 -0.000007746 -0.000021160 -0.000001457 -0.000021880 -0.000007841 0.000017874 0.000049525 -0.000018363 0.000003020 0.000016241 0.000012766 0.000005668 -0.000038289 -0.000002593 0.000003475 0.000002383 0.000004018 0.000001728 -0.000000976 -0.000002053 0.000004420 -0.000001704 -0.000000012 -0.000002851 0.000004634 -0.000001195 0.000000473 0.000003077 -0.000001614 0.000002335 0.000003390 -0.000002777 -0.000000292 0.000006432 0.000000388 0.000001065 -0.000004429 -0.000000269 0.000003021 -0.000002413 -0.000001998 0.000000788 -0.000002777 0.000003414 -0.000005001 0.000002365 -0.000001039 0.000003322 -0.000000657 -0.000001727 0.000001393 -0.000000148 0.000001706 -0.000006580 0.000007306 0.000005149 -0.000010123 0.000004474 0.000003813 -0.000004033 0.000003004 -0.000000260 0.000002391 -0.000006910 0.000003994 -0.000001735 -0.000001393 0.000002310 -0.000004263 -0.000000884 0.000000870 -0.000003164 -0.000003728 -0.000001119 0.000004709 -0.000005790 0.000002216 -0.000001042 -0.000009102 -0.000000237 0.000000554 -0.000003842 -0.000003710 0.000001230 -0.000000092 -0.000000094 0.000001197 -0.000001499 0.000006706 -0.000005858 0.000002103 0.000016361 -0.000013723 0.000008883 -0.000005249 -0.000004968 0.000006508 0.000000047 -0.000000871 -0.000018706 -0.000011655 0.000017483 0.000020747 -0.000005274 -0.000001502 0.000008609 -0.000006364 0.000002527 0.000018439 296.2341999999998 AuxInfo=1/0/N:23,24,18,16,17,10,20,8,14,9,11,19,15,22,12,21,4,3,5,13,7,6,2,1/CRV:5.3,13.3,14.3,15.3,20.3,23.1/rA:56OO1CCCCCCCCCC3C3CC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s7;s6;s7;s11s13;s6;s10s12;s7;s12;s14;s1s19s20;s2s13;s15;s22;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000102166 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,18,16,17,10,20,8,14,9,11,19,15,22,12,21,4,3,5,13,7,6,2,1/CRV:5.3,13.3,14.3,15.3,20.3,23.1/rA:56OO1CCCCCCCCCC3C3CC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s7;s6;s7;s11s13;s6;s10s12;s7;s12;s14;s1s19s20;s2s13;s15;s22;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22438.inp" -scrdir="/scratch/" chk=000102166-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 000102166 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000424 0.000068 0.051398 0.012788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.5315156120 304 704 304 90 90 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 56 56 56 1.00e+00 60 F C22H32O2 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,18,16,17,10,20,8,14,9,11,19,15,22,12,21,4,3,5,13,7,6,2,1/CRV:5.3,13.3,14.3,15.3,20.3,23.1/rA:56OO1CCCCCCCCCC3C3CC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s7;s6;s7;s11s13;s6;s10s12;s7;s12;s14;s1s19s20;s2s13;s15;s22;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6271978 0.1138981 0.1033551 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= 21736 NPrTT= 108480 LenC2= 18782 LenP2D= 58684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.81D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 289 289 289 291 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.05265371979 -1006.24744561803 -0.194791898246 -1006.40468891674 -0.157243298707 -1003.34221665297 3.062472263770 -1006.26704741604 -2.924830763070 -1006.59224611592 -0.325198699885 -1006.60300470944 -0.010758593512 -1006.60461204263 -0.001607333197 -1006.60613086738 -0.001518824742 -1006.60614331519 -0.000012447818 -1006.60633123606 -0.000187920863 -1006.60634090295 -0.000009666895 -1006.60633551522 0.000005387728 -1006.60634142635 -0.000005911124 -1006.60634165575 -0.000000229401 -1006.60634166065 -0.000000004898 -1006.60634166103 -0.000000000388 -1006.60634166108 -0.000000000044 -1006.60634166104 0.000000000038 -1006.60634166 19 1.001279924833e+03 -6.722171736459e+03 2.523753954354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 760000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.85D+02 1.27D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.37D+02 3.52D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.73D-01 3.80D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 8.22D-05 5.27D-04. 77 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 6.43D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.73D-13 3.85D-08. 1 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 7.85D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 753 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.720 -5.666 243.141 6.961 -3.006 170.760 390.719 -17.187 512.588 14.952 -20.198 317.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11960.200S 2017-07-27T08:14:45.000+02:00 -18.75099 -18.74102 -9.98124 -9.94274 -9.93039 -9.91105 -9.90686 -9.90626 -9.90533 -9.90188 -9.89879 -9.89504 -9.89489 -9.89479 -9.89417 -9.89310 -9.89233 -9.88971 -9.88866 -9.88427 -9.88116 -9.87843 -9.87715 -9.87177 -0.93385 -0.91764 -0.79521 -0.77201 -0.73300 -0.71245 -0.69614 -0.68455 -0.67087 -0.66511 -0.64830 -0.62604 -0.62128 -0.60658 -0.59188 -0.56544 -0.54342 -0.53276 -0.52142 -0.50221 -0.49597 -0.47708 -0.45438 -0.44549 -0.43242 -0.42380 -0.42307 -0.41280 -0.40574 -0.40129 -0.39049 -0.38860 -0.38445 -0.38288 -0.37527 -0.36925 -0.36352 -0.35899 -0.35597 -0.35434 -0.34890 -0.34138 -0.33641 -0.33553 -0.32815 -0.32718 -0.32584 -0.31552 -0.31010 -0.30685 -0.30483 -0.30245 -0.29408 -0.28586 -0.28076 -0.27944 -0.27496 -0.26950 -0.26178 -0.25781 -0.24173 -0.23464 -0.21497 -0.21425 -0.19756 -0.18958 -0.08484 -0.01052 0.01792 0.04643 0.06757 0.07558 0.08086 0.08492 0.09296 0.09954 0.10082 0.10712 0.11040 0.11312 0.11520 0.11974 0.12632 0.12908 0.12986 0.13368 0.13672 0.13696 0.14128 0.14395 0.14549 0.14951 0.15075 0.15727 0.15928 0.16558 0.16700 0.17059 0.17604 0.17919 0.18086 0.18272 0.18926 0.19267 0.19445 0.19825 0.20302 0.21015 0.21074 0.21500 0.21548 0.22343 0.22714 0.23100 0.23324 0.23640 0.24382 0.24573 0.24736 0.25455 0.25972 0.26012 0.26750 0.27579 0.27789 0.28462 0.29287 0.29843 0.30262 0.30770 0.31425 0.32277 0.32498 0.32839 0.33086 0.33755 0.34292 0.35012 0.35269 0.36171 0.36346 0.37721 0.38241 0.38630 0.38876 0.39904 0.40254 0.40526 0.41292 0.41959 0.42290 0.42995 0.43560 0.44341 0.44783 0.45318 0.45811 0.46096 0.46737 0.47736 0.48005 0.48623 0.49049 0.49920 0.50835 0.51914 0.52189 0.53251 0.53598 0.54213 0.54715 0.56004 0.56365 0.57040 0.57862 0.58524 0.59518 0.60529 0.61381 0.62773 0.63384 0.64105 0.65293 0.66433 0.68405 0.69049 0.72173 0.73717 0.74671 0.77054 0.79119 0.80236 0.81481 0.82616 0.83733 0.85698 0.87953 0.88109 0.88479 0.89945 0.90225 0.91222 0.92469 0.93539 0.94061 0.95512 0.96343 0.97524 0.98454 0.99829 1.01339 1.02114 1.02606 1.04128 1.04345 1.05060 1.05844 1.07178 1.09013 1.09438 1.09714 1.10388 1.11224 1.11899 1.12551 1.13960 1.14979 1.15601 1.15939 1.16996 1.17787 1.18193 1.18482 1.20533 1.20582 1.22005 1.23885 1.25534 1.26577 1.27332 1.30516 1.31859 1.33111 1.33806 1.34364 1.36371 1.40841 1.44336 1.46141 1.48137 1.49640 1.51841 1.63497 1.65636 1.69923 1.77361 22.38258 22.46051 22.54301 22.56903 22.58433 22.61019 22.61277 22.62541 22.63830 22.65047 22.65281 22.66093 22.66851 22.68855 22.70496 22.71105 22.72508 22.75145 22.76894 22.78407 22.79569 22.80463 41.53926 41.56339 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444436 -0.238647 -0.096941 -0.202303 -0.150786 0.311211 0.266443 -0.551268 -0.527025 -0.493143 -0.671803 0.492022 0.090908 -0.518194 0.297102 -0.826310 -0.485685 -0.829743 -0.671932 -0.452183 -0.048857 0.088618 -0.855188 -0.786520 0.195516 0.251094 0.218872 0.224253 0.217939 0.195290 0.249596 0.213717 0.211320 0.228665 0.235588 0.205857 0.220932 0.215529 0.260480 0.225608 0.207472 0.224353 0.224017 0.225605 0.202552 0.227499 0.217528 0.222864 0.196886 0.237510 0.254394 0.238048 0.330074 0.236535 0.232917 0.256152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.114361 -0.238647 0.098575 0.048791 0.068086 0.311211 0.266443 -0.109077 -0.082139 -0.068106 -0.207550 0.492022 0.090908 -0.091405 0.297102 -0.124694 -0.278212 -0.155767 -0.241882 -0.011791 0.148029 0.088618 -0.125236 -0.060917 0.00000 -5.66503413e-01 1.93629654e+00 -4.31633867e-01 2.92719708e+02 -5.66600046e+00 2.43140742e+02 6.96105314e+00 -3.00610832e+00 1.70760038e+02 -8.8387 -5.8780 0.0001 0.0005 0.0006 2.8197 29.7195 47.3565 58.4844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6374 47.2832 58.4747 75.5805 86.6915 105.9843 111.0764 128.5929 158.3874 173.9522 184.6849 195.0346 199.7311 223.3911 230.4547 232.2858 255.5291 261.4841 274.8050 289.1327 293.6067 297.2409 306.5353 322.4050 322.8205 345.4678 360.7334 391.2109 410.2194 419.1696 440.7160 446.2162 459.2967 475.5939 482.6548 493.7774 533.1354 546.5449 570.2068 590.7419 596.5696 624.2341 660.7290 688.4296 695.3014 724.5771 783.1542 796.6413 811.2287 832.4851 839.4236 867.0997 886.4365 904.8765 908.1695 913.9754 936.4466 944.5731 948.1013 962.0776 974.6609 985.2341 989.4049 1000.1209 1011.7367 1019.3916 1020.7556 1026.3891 1029.9308 1043.2502 1057.9721 1074.6474 1080.7750 1097.0654 1103.5717 1123.6531 1129.6778 1133.0623 1141.5271 1143.2554 1148.6120 1163.0864 1182.6176 1188.5821 1191.7476 1206.2935 1214.3550 1233.1943 1247.3653 1249.7304 1255.8638 1269.2148 1269.9749 1281.7010 1294.4776 1296.1161 1319.5731 1321.8598 1324.0279 1330.9309 1334.0129 1336.2969 1337.3696 1342.3119 1352.2500 1357.6394 1365.7290 1372.0898 1383.4924 1385.4809 1394.0463 1404.5209 1442.3498 1451.2626 1454.5454 1454.7586 1457.6030 1460.4464 1461.0939 1467.8034 1471.5924 1478.2811 1481.3265 1483.8219 1484.6023 1490.8332 1492.7435 1553.4490 1609.6740 1681.4217 2911.7217 2917.8015 2924.8859 2931.6524 2950.4180 2963.7127 2964.0575 2965.8670 2970.6839 2973.7957 2979.2870 2982.4591 2982.6296 2990.2993 2996.8085 2998.1832 3019.0414 3022.6821 3030.5336 3035.3048 3041.8875 3057.9818 3058.3789 3070.7512 3072.2467 3076.9215 3078.2226 3079.1888 3089.4135 3113.6995 3123.0976 3552.1143 4.2181 3.3115 3.3045 4.4256 4.5891 3.5753 1.1202 2.9502 2.1569 1.3689 2.8568 2.0468 1.6687 1.2863 1.8301 2.8016 2.3907 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