Gaussian 09 GINC-KIMIK2080 CBGUSER 000133290 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 378.1341999999997 0 1 AuxInfo=1/0/N:20,17,18,14,13,15,21,12,19,10,22,25,16,23,7,5,8,11,24,9,6,1,4,2,3/CRV:11.3,13.3,14.3,19.3,24.1,25.1/rA:55BrO1O1NCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s4s6;s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s3s4;s1s24;s5;s7;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20975.inp" -scrdir="/scratch/" chk=000133290.chk nprocshared=4 mem=3GB #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 000133290 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 23 24 11 24 50 6 7 13 26 10 11 17 8 14 27 9 12 28 16 19 20 12 29 30 15 31 32 33 15 34 35 18 36 37 38 39 18 22 40 41 42 43 44 21 45 46 47 48 49 23 51 52 23 53 25 54 55 1.9384 1.2294 1.2297 1.4472 1.3847 1.0156 1.5439 1.5449 1.5393 1.1002 1.5498 1.5539 1.5395 1.5513 1.5357 1.0983 1.5807 1.5428 1.1 1.5334 1.5576 1.5462 1.5293 1.0968 1.0975 1.5337 1.0967 1.0945 1.0952 1.5316 1.0947 1.0959 1.522 1.0967 1.097 1.0957 1.0966 1.5096 1.3436 1.0958 1.094 1.095 1.0968 1.0969 1.5206 1.0991 1.0963 1.0945 1.0953 1.0963 1.5054 1.0957 1.0945 1.4807 1.0849 1.5047 1.0922 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 24 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 6 6 6 12 12 29 4 4 4 6 6 15 8 8 8 10 10 32 5 5 5 15 15 34 7 7 7 18 18 36 11 11 11 13 13 38 9 9 18 6 6 6 40 40 41 14 14 14 16 16 43 9 9 9 21 21 45 9 9 9 47 47 48 19 19 19 23 23 51 16 16 23 2 2 21 3 3 4 1 1 1 24 24 54 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 25 25 25 25 25 25 24 50 50 7 13 26 13 26 26 10 11 17 11 17 17 8 14 27 14 27 27 9 12 28 12 28 28 16 19 20 19 20 20 12 29 30 29 30 30 6 15 31 15 31 31 10 32 33 32 33 33 15 34 35 34 35 35 18 36 37 36 37 37 13 38 39 38 39 39 18 22 22 40 41 42 41 42 42 16 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 23 51 52 51 52 52 23 53 53 21 22 22 4 25 25 24 54 55 54 55 55 122.6568 118.4009 118.6451 114.0478 104.3667 108.7162 115.6535 107.001 106.6995 110.7944 102.012 111.7518 109.9269 109.3027 112.8957 113.2908 111.1068 106.3436 110.6614 107.8631 107.246 113.1601 110.0815 106.7355 113.4352 106.3384 106.5736 109.8361 108.113 112.1111 109.9344 108.0017 108.8318 113.5306 110.89 109.7198 107.6545 109.1361 105.5816 113.8703 110.0768 107.5992 104.2532 110.9725 110.0491 112.222 110.6508 110.3033 109.28 107.7317 106.4456 106.6545 112.6638 110.5197 109.3153 110.7713 106.9544 111.3532 109.8177 110.6006 109.0516 109.0397 106.8599 106.467 112.9863 110.1448 111.2666 109.1333 106.827 116.5046 124.0703 119.4129 110.6527 112.1849 112.0768 107.6379 107.674 106.3562 111.612 109.709 108.6921 109.1082 111.3452 106.2249 113.6553 109.4427 110.7641 107.8936 108.4101 106.3819 112.2366 111.5984 111.5709 107.4638 106.8302 106.8316 110.3885 109.1068 111.8627 108.5013 108.783 108.1139 121.3786 121.8808 116.6509 121.8494 119.875 118.1603 125.2952 121.8442 112.8555 106.5518 108.2355 108.3202 112.5095 110.7605 110.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 50 50 50 11 11 50 50 7 7 7 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 11 11 11 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 29 29 29 30 30 30 4 4 4 6 6 6 31 31 31 5 5 5 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 22 22 22 9 9 18 18 9 9 9 45 45 45 46 46 46 19 19 51 51 52 52 16 16 53 53 3 3 3 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 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 11 11 11 11 11 11 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 6 15 31 6 15 31 3 25 3 25 10 11 17 10 11 17 10 11 17 8 14 27 8 14 27 8 14 27 15 34 35 15 34 35 15 34 35 12 29 30 12 29 30 12 29 30 4 15 31 4 15 31 4 15 31 40 41 42 40 41 42 40 41 42 9 12 28 9 12 28 9 12 28 18 36 37 18 36 37 18 36 37 16 19 20 16 19 20 16 19 20 10 32 33 10 32 33 10 32 33 18 22 18 22 18 22 21 45 46 21 45 46 21 45 46 47 48 49 47 48 49 47 48 49 8 32 33 8 32 33 8 32 33 13 38 39 13 38 39 13 38 39 11 38 39 11 38 39 11 38 39 16 43 44 16 43 44 16 43 44 14 43 44 14 43 44 23 53 23 53 23 51 52 23 51 52 23 51 52 2 22 2 22 2 22 2 21 2 21 1 54 55 1 54 55 -153.3009 90.0587 -29.8661 33.0506 -83.5899 156.4853 0.0002 -179.1924 173.6339 -5.5586 -48.344 -165.3145 73.8114 78.7894 -38.181 -159.0551 -167.6343 75.3952 -45.4789 50.5224 175.8282 -67.7886 -70.5239 54.7819 171.1651 170.7787 -63.9155 52.4677 23.472 -96.4655 143.95 149.6052 29.6678 -89.9167 -91.5312 148.5314 28.9469 51.1209 -70.228 173.5261 163.1121 41.7631 -74.4827 -72.454 166.197 49.9511 -81.1697 38.8119 157.2482 161.2356 -78.7828 39.6535 38.9062 158.8878 -82.676 172.8465 -66.9281 52.6478 -64.1463 56.0792 175.6551 58.5322 178.7577 -61.6664 179.6055 -52.2999 62.9818 54.0608 -177.8446 -62.5628 -62.9678 65.1268 -179.5914 175.9646 55.072 -62.6259 -57.2709 -178.1635 64.1386 60.1372 -60.7554 -178.4533 -47.8878 -167.8444 72.1902 -174.2194 65.824 -54.1414 68.9698 -50.9868 -170.9522 54.7832 -67.5703 174.9117 -177.2738 60.3727 -57.1452 -60.6009 177.0456 59.5277 47.4764 -133.8016 166.3184 -14.9596 -75.0687 103.6533 164.6792 43.9925 -72.9893 44.7844 -75.9024 167.1159 -73.3164 165.9968 49.0151 -51.9983 68.7026 -171.8652 69.1426 -170.1565 -50.7244 -171.5436 -50.8427 68.5895 -55.7105 67.4175 -177.322 67.4321 -169.4398 -54.1794 -178.4379 -55.3099 59.9506 97.7399 -24.6874 -144.0641 -24.7653 -147.1926 93.4307 -143.8312 93.7415 -25.6352 0.9035 124.4089 -117.9566 122.9788 -113.5157 4.1188 -119.413 4.0925 121.727 55.6676 -65.3925 178.8527 177.0081 55.9479 -59.8069 -66.647 172.2928 56.538 -52.279 69.1302 -173.9421 128.9363 -109.6545 7.2732 -4.3239 179.2372 174.3631 -2.0757 -55.0896 -174.2348 66.1925 66.4641 -52.6811 -172.2538 -178.7123 62.1426 -57.4301 -148.6984 35.213 -29.1863 154.7251 88.2071 -87.8815 177.6703 -6.1612 -5.7129 170.4556 -90.7177 150.8231 26.8855 88.5065 -29.9527 -153.8903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 21945 NPrTT= 108945 LenC2= 19076 LenP2D= 59559. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 7.21D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00210 0.00233 0.00236 0.00283 0.00464 0.00510 0.00574 0.00644 0.00670 0.00789 0.01169 0.01203 0.01305 0.01360 0.01654 0.01947 0.02162 0.02240 0.02320 0.02693 0.02815 0.03219 0.03296 0.03534 0.03840 0.03954 0.03973 0.04071 0.04267 0.04352 0.04410 0.04581 0.04657 0.04719 0.04783 0.04790 0.04815 0.04914 0.05025 0.05081 0.05219 0.05327 0.05353 0.05373 0.05417 0.05450 0.05465 0.05582 0.05654 0.05773 0.06000 0.06060 0.06126 0.06796 0.06846 0.07002 0.07242 0.07325 0.07461 0.07691 0.07986 0.08121 0.08218 0.08285 0.08455 0.08563 0.08836 0.09321 0.09411 0.09741 0.10335 0.11434 0.11546 0.11722 0.12470 0.12763 0.14069 0.14752 0.15196 0.15611 0.15835 0.15956 0.15993 0.15998 0.16009 0.16034 0.16060 0.16136 0.16350 0.16533 0.17066 0.18722 0.18994 0.19423 0.19953 0.21230 0.21883 0.22801 0.23158 0.24091 0.24669 0.24927 0.25859 0.25983 0.26204 0.26811 0.26948 0.27107 0.27746 0.27833 0.28021 0.28481 0.28761 0.28801 0.29010 0.29170 0.29242 0.29861 0.30242 0.30786 0.31700 0.32841 0.33668 0.33724 0.33806 0.33897 0.33970 0.34015 0.34032 0.34037 0.34056 0.34067 0.34096 0.34103 0.34123 0.34139 0.34158 0.34167 0.34185 0.34210 0.34222 0.34245 0.34284 0.34295 0.34336 0.34438 0.34545 0.34605 0.34799 0.35357 0.37129 0.39037 0.41289 0.45043 0.51191 0.54594 0.83237 0.90517 RFO step: Lambda=-6.08201604D-09. 1 2 0.00077365 0.00000043 0.00000036 0.00000004 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 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 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 3.86503 2.39940 2.40704 2.79437 2.58078 1.93603 2.95512 2.94055 2.95289 2.10391 2.94739 2.97167 2.91793 2.94092 2.91933 2.10229 2.99900 2.93096 2.10477 2.90977 2.95107 2.95463 2.92159 2.09503 2.09387 2.94708 2.08795 2.09141 2.08992 2.95509 2.08814 2.08636 2.92391 2.09409 2.09326 2.08756 2.08531 2.86731 2.59375 2.08845 2.08668 2.08849 2.09975 2.08863 2.91451 2.09591 2.08939 2.08667 2.08676 2.08720 2.88663 2.08687 2.09642 2.79034 2.07508 2.89311 2.07885 2.07896 2.14351 2.07849 2.06109 1.99292 1.82931 1.87629 2.01861 1.85883 1.88144 1.91045 1.79213 1.97996 1.88519 1.92669 1.96321 1.96394 1.93667 1.86305 1.93785 1.88008 1.87769 1.98381 1.92394 1.86804 1.96967 1.83737 1.87259 1.90943 1.88882 1.95016 1.91734 1.88159 1.91657 1.97169 1.91828 1.90042 1.89416 1.91661 1.85937 1.97947 1.92420 1.84472 1.82731 1.92323 1.96814 1.95198 1.91688 1.92678 1.90844 1.89706 1.86029 1.85262 1.93864 1.94139 1.92508 1.94910 1.85846 1.94223 1.92025 1.91535 1.91461 1.90183 1.86799 1.86381 1.92971 1.91731 1.96250 1.93588 1.85539 2.04182 2.14108 2.09970 1.93198 1.94836 1.94221 1.88287 1.88108 1.87448 1.95410 1.88990 1.93525 1.90000 1.92071 1.86090 1.99015 1.89177 1.91336 1.89259 1.90646 1.86531 1.95614 1.93589 1.93247 1.88256 1.87448 1.87923 1.94632 1.94714 1.93005 1.89805 1.87918 1.85972 2.16608 2.10009 2.01579 2.13202 2.12579 2.02432 2.17895 2.02233 2.08184 2.04134 1.83449 1.83628 1.91461 1.91265 1.92057 -1.76693 2.47372 0.34186 1.38953 -0.65301 -2.78487 0.01753 -3.11160 -3.13879 0.01527 -0.88112 -2.88061 1.27926 1.34541 -0.65409 -2.77740 -2.93912 1.34457 -0.77875 0.90471 3.08803 -1.15412 -1.22073 0.96259 3.00363 2.97267 -1.12719 0.91385 0.42414 -1.66869 2.54767 2.63489 0.54206 -1.52476 -1.57090 2.61946 0.55263 0.92627 -1.19205 3.06050 2.86505 0.74673 -1.28390 -1.26510 2.89977 0.86913 -1.46137 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0.00013 0.00012 0.00013 0.00008 0.00006 0.00007 0.00055 0.00060 0.00054 0.00048 0.00053 0.00047 0.00057 0.00062 0.00056 0.00015 0.00013 0.00014 0.00015 0.00014 0.00015 0.00012 0.00011 0.00012 -0.00037 -0.00029 -0.00034 -0.00032 -0.00024 -0.00029 -0.00031 -0.00023 -0.00028 -0.00008 -0.00009 -0.00011 -0.00012 -0.00013 -0.00014 -0.00015 -0.00016 -0.00017 0.00009 0.00008 0.00011 0.00009 0.00008 0.00011 0.00009 0.00008 0.00012 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00009 -0.00010 -0.00012 -0.00010 -0.00012 -0.00013 -0.00012 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00006 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00074 0.00084 0.00089 0.00064 0.00075 0.00080 0.00070 0.00081 0.00086 -0.00074 -0.00084 -0.00086 -0.00078 -0.00088 -0.00090 -0.00076 -0.00085 -0.00088 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00002 0.00003 0.00006 0.00003 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00004 0.00002 0.00003 0.00002 -0.00007 0.00005 -0.00005 0.00003 -0.00006 -0.00002 0.00008 -0.00003 0.00006 0.00011 0.00001 0.00007 0.00003 -0.00007 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00006 0.00001 -0.00002 -0.00009 0.00004 0.00003 -0.00004 -0.00006 0.00001 0.00002 0.00006 0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00002 0.00005 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00002 0.00013 0.00000 0.00002 0.00007 -0.00013 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00008 -0.00007 0.00008 -0.00011 0.00009 -0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00009 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00024 0.00007 0.00016 0.00086 0.00069 0.00078 0.00042 0.00018 -0.00019 -0.00044 -0.00019 -0.00011 -0.00022 -0.00024 -0.00015 -0.00026 -0.00025 -0.00017 -0.00028 0.00001 0.00002 0.00000 0.00011 0.00012 0.00010 0.00004 0.00005 0.00003 0.00073 0.00081 0.00075 0.00065 0.00073 0.00067 0.00075 0.00083 0.00077 0.00024 0.00021 0.00022 0.00025 0.00023 0.00023 0.00027 0.00025 0.00025 -0.00063 -0.00051 -0.00065 -0.00056 -0.00044 -0.00058 -0.00055 -0.00044 -0.00057 0.00000 0.00003 -0.00003 -0.00007 -0.00005 -0.00011 -0.00013 -0.00010 -0.00017 0.00017 0.00017 0.00021 0.00013 0.00013 0.00017 0.00018 0.00018 0.00022 -0.00014 -0.00012 -0.00016 -0.00010 -0.00008 -0.00011 -0.00014 -0.00012 -0.00015 -0.00006 -0.00006 -0.00007 -0.00008 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00015 -0.00014 -0.00013 -0.00017 -0.00016 -0.00015 -0.00019 -0.00018 -0.00017 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 -0.00008 -0.00010 -0.00009 -0.00003 -0.00004 -0.00003 0.00117 0.00130 0.00136 0.00098 0.00110 0.00117 0.00114 0.00127 0.00134 -0.00106 -0.00116 -0.00124 -0.00114 -0.00125 -0.00132 -0.00110 -0.00121 -0.00129 0.00001 0.00003 0.00004 0.00001 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 -0.00001 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00006 0.00003 0.00004 0.00005 0.00002 0.00003 0.00006 0.00003 0.00004 0.00002 -0.00010 0.00005 -0.00007 0.00002 -0.00009 -0.00002 0.00009 -0.00005 0.00007 0.00123 0.00123 0.00119 0.00145 0.00145 0.00142 3.86500 2.39942 2.40700 2.79438 2.58081 1.93602 2.95510 2.94058 2.95283 2.10391 2.94739 2.97167 2.91789 2.94092 2.91934 2.10229 2.99899 2.93097 2.10477 2.90977 2.95106 2.95464 2.92157 2.09504 2.09387 2.94715 2.08795 2.09142 2.08992 2.95505 2.08814 2.08636 2.92393 2.09409 2.09326 2.08758 2.08531 2.86730 2.59375 2.08843 2.08668 2.08850 2.09976 2.08863 2.91450 2.09591 2.08939 2.08667 2.08676 2.08720 2.88663 2.08687 2.09643 2.79032 2.07508 2.89317 2.07886 2.07893 2.14343 2.07853 2.06113 1.99288 1.82925 1.87630 2.01864 1.85889 1.88145 1.91038 1.79221 1.97996 1.88511 1.92671 1.96327 1.96397 1.93670 1.86304 1.93782 1.88008 1.87766 1.98377 1.92398 1.86805 1.96966 1.83736 1.87260 1.90942 1.88881 1.95014 1.91736 1.88159 1.91658 1.97167 1.91825 1.90040 1.89421 1.91661 1.85939 1.97959 1.92420 1.84475 1.82738 1.92310 1.96805 1.95198 1.91687 1.92677 1.90844 1.89708 1.86029 1.85258 1.93860 1.94145 1.92506 1.94911 1.85850 1.94220 1.92027 1.91536 1.91460 1.90183 1.86801 1.86389 1.92964 1.91738 1.96239 1.93597 1.85534 2.04184 2.14106 2.09969 1.93200 1.94834 1.94222 1.88289 1.88109 1.87444 1.95409 1.88986 1.93527 1.90001 1.92072 1.86091 1.99015 1.89176 1.91336 1.89259 1.90646 1.86532 1.95613 1.93588 1.93246 1.88257 1.87448 1.87924 1.94633 1.94715 1.93005 1.89806 1.87917 1.85970 2.16608 2.10008 2.01580 2.13201 2.12578 2.02434 2.17889 2.02242 2.08181 2.04134 1.83447 1.83627 1.91465 1.91262 1.92059 -1.76669 2.47379 0.34202 1.39039 -0.65232 -2.78409 0.01795 -3.11143 -3.13898 0.01483 -0.88131 -2.88072 1.27904 1.34518 -0.65424 -2.77766 -2.93937 1.34440 -0.77903 0.90472 3.08805 -1.15412 -1.22062 0.96271 3.00373 2.97271 -1.12715 0.91387 0.42488 -1.66788 2.54842 2.63555 0.54279 -1.52409 -1.57015 2.62028 0.55340 0.92651 -1.19183 3.06072 2.86530 0.74696 -1.28367 -1.26483 2.90002 0.86939 -1.46200 0.63655 2.75726 2.80346 -1.38117 0.73954 0.67275 2.77130 -1.39118 2.98489 -1.20054 0.89346 -1.14688 0.95087 3.04487 0.96009 3.05785 -1.13134 3.13121 -0.92077 1.11037 0.94849 -3.10349 -1.07235 -1.10321 1.12799 -3.12406 3.11158 0.98578 -1.06520 -0.97363 -3.09943 1.13277 1.07954 -1.04626 -3.09724 -0.84659 -2.93529 1.23566 -3.05399 1.14049 -0.97174 1.19225 -0.89646 -3.00869 0.97075 -1.15145 3.08538 -3.07348 1.08750 -0.95885 -1.05754 3.10344 1.05709 0.83162 -2.34709 2.90267 -0.27604 -1.29247 1.81201 2.87223 0.76262 -1.26749 0.78852 -1.32108 2.93199 -1.27804 2.89554 0.86543 -0.93796 1.16733 -3.03059 1.16066 -3.01723 -0.93197 -3.03399 -0.92869 1.15657 -1.00144 1.12562 -3.13318 1.13044 -3.02569 -1.00130 -3.12655 -0.99949 1.02490 1.75482 -0.38519 -2.42750 -0.38026 -2.52028 1.72060 -2.47113 1.67204 -0.37027 -0.02576 2.09362 -2.11467 2.07580 -2.08800 -0.01311 -2.14440 -0.02502 2.04987 0.93771 -1.15706 3.09026 3.06680 0.97203 -1.06384 -1.17662 3.01179 0.97593 -0.89772 1.19111 -3.05845 2.28006 -1.91429 0.11933 -0.08359 3.11362 3.01969 -0.06628 -0.95411 -3.08038 1.13631 1.15504 -0.97123 -3.03773 -3.10133 1.05559 -1.01091 -2.61656 0.57349 -0.46215 2.72791 1.54639 -1.54674 3.11990 -0.06997 -0.07488 3.01844 3.14065 1.05464 -1.05573 -0.01209 -2.09810 2.07471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.006164 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.412198e-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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 23 24 11 24 50 6 7 13 26 10 11 17 8 14 27 9 12 28 16 19 20 12 29 30 15 31 32 33 15 34 35 18 36 37 38 39 18 22 40 41 42 43 44 21 45 46 47 48 49 23 51 52 23 53 25 54 55 2.0453 1.2697 1.2737 1.4787 1.3657 1.0245 1.5638 1.5561 1.5626 1.1133 1.5597 1.5725 1.5441 1.5563 1.5448 1.1125 1.587 1.551 1.1138 1.5398 1.5616 1.5635 1.546 1.1086 1.108 1.5595 1.1049 1.1067 1.1059 1.5638 1.105 1.1041 1.5473 1.1081 1.1077 1.1047 1.1035 1.5173 1.3726 1.1052 1.1042 1.1052 1.1111 1.1053 1.5423 1.1091 1.1057 1.1042 1.1043 1.1045 1.5275 1.1043 1.1094 1.4766 1.0981 1.531 1.1001 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 24 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 6 6 6 12 12 29 4 4 4 6 6 15 8 8 8 10 10 32 5 5 5 15 15 34 7 7 7 18 18 36 11 11 11 13 13 38 9 9 18 6 6 6 40 40 41 14 14 14 16 16 43 9 9 9 21 21 45 9 9 9 47 47 48 19 19 19 23 23 51 16 16 23 2 2 21 3 3 4 1 1 1 24 24 54 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 25 25 25 25 25 25 24 50 50 7 13 26 13 26 26 10 11 17 11 17 17 8 14 27 14 27 27 9 12 28 12 28 28 16 19 20 19 20 20 12 29 30 29 30 30 6 15 31 15 31 31 10 32 33 32 33 33 15 34 35 34 35 35 18 36 37 36 37 37 13 38 39 38 39 39 18 22 22 40 41 42 41 42 42 16 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 23 51 52 51 52 52 23 53 53 21 22 22 4 25 25 24 54 55 54 55 55 122.8141 119.0886 118.092 114.1859 104.8116 107.5035 115.658 106.5033 107.7986 109.4607 102.6815 113.4432 108.0136 110.3912 112.4839 112.5253 110.9632 106.7447 111.0304 107.7209 107.5835 113.6638 110.2334 107.0309 112.8536 105.2738 107.2916 109.4023 108.2214 111.7357 109.8557 107.8069 109.8114 112.9695 109.9095 108.8859 108.5275 109.8136 106.5342 113.415 110.2487 105.6948 104.6971 110.193 112.766 111.8402 109.829 110.3964 109.3458 108.6935 106.5866 106.1472 111.076 111.2337 110.2992 111.6753 106.4817 111.2816 110.0224 109.7417 109.6989 108.9667 107.0281 106.7885 110.5642 109.8535 112.4427 110.9177 106.3062 116.9874 122.6746 120.3037 110.694 111.6328 111.2804 107.8803 107.7781 107.4 111.9614 108.2833 110.8817 108.8621 110.0487 106.6219 114.0273 108.3902 109.6273 108.4373 109.2322 106.8746 112.0786 110.9182 110.7222 107.863 107.3998 107.6719 111.5161 111.5631 110.5839 108.7503 107.6693 106.5539 124.1071 120.3266 115.4962 122.1557 121.7985 115.9852 124.8446 115.8711 119.2808 116.9602 105.1086 105.2111 109.699 109.587 110.0406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 50 50 50 11 11 50 50 7 7 7 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 11 11 11 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 29 29 29 30 30 30 4 4 4 6 6 6 31 31 31 5 5 5 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 22 22 22 9 9 18 18 9 9 9 45 45 45 46 46 46 19 19 51 51 52 52 16 16 53 53 3 3 3 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 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 11 11 11 11 11 11 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 6 15 31 6 15 31 3 25 3 25 10 11 17 10 11 17 10 11 17 8 14 27 8 14 27 8 14 27 15 34 35 15 34 35 15 34 35 12 29 30 12 29 30 12 29 30 4 15 31 4 15 31 4 15 31 40 41 42 40 41 42 40 41 42 9 12 28 9 12 28 9 12 28 18 36 37 18 36 37 18 36 37 16 19 20 16 19 20 16 19 20 10 32 33 10 32 33 10 32 33 18 22 18 22 18 22 21 45 46 21 45 46 21 45 46 47 48 49 47 48 49 47 48 49 8 32 33 8 32 33 8 32 33 13 38 39 13 38 39 13 38 39 11 38 39 11 38 39 11 38 39 16 43 44 16 43 44 16 43 44 14 43 44 14 43 44 23 53 23 53 23 51 52 23 51 52 23 51 52 2 22 2 22 2 22 2 21 2 21 1 54 55 1 54 -101.2375 141.7337 19.5871 79.6143 -37.4145 -159.5612 1.0042 -178.2816 -179.8396 0.8747 -50.4842 -165.047 73.2962 77.0864 -37.4763 -159.1331 -168.3992 77.038 -44.6188 51.8362 176.9311 -66.126 -69.9426 55.1524 172.0953 170.3217 -64.5834 52.3595 24.3015 -95.6088 145.9709 150.9684 31.058 -87.3622 -90.0059 150.0838 31.6635 53.0713 -68.2992 175.354 164.1553 42.7847 -73.5621 -72.4848 166.1446 49.7978 -83.7304 36.5013 158.0166 160.6583 -79.1101 42.4052 38.5774 158.809 -79.6757 171.0214 -68.7875 51.1931 -65.7073 54.4837 174.4644 55.0169 175.208 -64.8114 179.3953 -52.766 63.6074 54.3371 -177.8242 -61.4508 -63.22 64.6187 -179.0079 178.2887 56.4884 -61.0227 -55.7794 -177.5798 64.9092 61.8613 -59.939 -177.4501 -48.5025 -168.1759 70.802 -174.976 65.3505 -55.6716 68.3151 -51.3584 -172.3805 55.6287 -65.9654 176.7872 -176.0878 62.318 -54.9294 -60.5817 177.8241 60.5768 47.6494 -134.4768 166.3123 -15.8138 -74.0529 103.821 164.5661 43.6943 -72.6225 45.1781 -75.6937 167.9895 -73.2259 165.9023 49.5855 -53.7386 66.886 -173.6376 66.5046 -172.8708 -53.3944 -173.8325 -53.2079 66.2685 -57.3748 64.4974 -179.5141 64.774 -173.3538 -57.3653 -179.1366 -57.2644 58.7241 100.4766 -22.1444 -139.1639 -21.8436 -144.4646 98.516 -141.6509 95.7281 -21.2914 -1.4154 120.0225 -121.0904 118.9996 -119.5624 -0.6754 -122.8019 -1.364 117.5231 53.7266 -66.2966 177.0568 175.7147 55.6915 -60.9551 -67.4166 172.5602 55.9136 -51.4382 68.2461 -175.237 130.6347 -109.681 6.836 -4.7882 178.3972 173.0172 -3.7974 -54.6695 -176.4941 65.1034 66.176 -55.6485 -174.0511 -177.6962 60.4792 -57.9233 -149.919 32.8643 -26.4817 156.3017 88.6005 -88.6161 178.7583 -4.0142 -4.2877 172.9398 179.8755 60.356 -60.5574 -0.7759 -120.2955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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:20,17,18,14,13,15,21,12,19,10,22,25,16,23,7,5,8,11,24,9,6,1,4,2,3/CRV:11.3,13.3,14.3,19.3,24.1,25.1/rA:55BrO1O1NCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s4s6;s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s3s4;s1s24;s5;s7;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5093608 0.0650911 0.0618797 -9.95809 -9.93746 -9.93109 -9.92699 -9.92058 -9.91074 -9.90736 -9.90667 -9.90445 -9.90116 -9.90039 -9.89936 -9.89811 -9.89781 -9.89689 -9.89602 -9.89307 -9.89150 -9.89007 -0.97486 -0.95517 -0.86759 -0.80698 -0.78982 -0.77709 -0.74035 -0.73327 -0.70937 -0.69361 -0.67897 -0.67139 -0.65674 -0.62816 -0.61791 -0.60690 -0.58327 -0.57242 -0.55298 -0.54076 -0.53357 -0.52496 -0.50037 -0.48103 -0.46614 -0.45904 -0.45081 -0.44751 -0.43801 -0.42658 -0.42325 -0.41970 -0.41216 -0.40611 -0.40175 -0.39289 -0.38963 -0.38613 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22.73402 22.75849 22.76952 22.79230 31.51047 41.54761 41.57088 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 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0.09992 0.02246 0.09803 -0.07200 -0.04436 -0.01490 -0.02095 -0.03170 -0.08063 0.01752 -0.00985 -0.09642 -0.07939 -0.01004 -0.01650 -0.00687 0.00317 -0.01583 0.00239 -0.00225 0.00025 0.00190 0.00106 0.00630 0.00140 -0.00191 0.00076 -0.00094 -0.03838 0.00080 0.00000 -0.00005 0.00000 0.00001 -0.00019 0.00000 -0.00023 -0.00007 -0.00001 -0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00923 -0.00001 0.00207 -0.00766 0.02979 0.04520 -0.00326 -0.00187 0.00013 0.00882 -0.01496 -0.03809 -0.05989 -0.05484 0.05122 -0.00738 -0.02565 0.04507 0.03126 0.04187 -0.02176 0.04233 0.03088 -0.02971 0.05965 0.00580 -0.05650 0.00978 0.00440 0.03427 -0.00600 -0.14234 -0.01724 0.02516 -0.14275 -0.06599 -0.02478 -0.03565 0.05838 0.00835 0.00470 0.03169 -0.04740 0.00242 -0.01211 0.01775 0.06195 0.00166 0.00474 -0.01018 0.01307 0.00594 -0.00731 0.02480 0.01247 0.00537 -0.00773 -0.00495 -0.01092 0.00025 -0.00367 0.03188 -0.04629 -0.03974 0.07303 0.00514 -0.01840 0.00127 0.00026 0.00045 0.01012 -0.05501 -0.00697 0.00080 0.00209 -0.02249 -0.00016 0.00903 -0.00089 0.03073 -0.02594 -0.00703 0.01960 -0.00529 0.00519 0.00775 0.00195 -0.01241 0.03036 0.00070 0.00159 -0.01323 -0.01309 -0.01992 0.05205 0.05434 -0.01035 -0.06856 -0.02186 0.00433 -0.04543 0.05893 0.02402 -0.00594 0.03132 0.05665 -0.03189 -0.01123 0.02987 -0.02716 0.01458 -0.00148 0.03680 -0.00226 0.01192 -0.00359 0.01653 -0.01309 0.00583 -0.00249 0.00562 -0.01442 0.00774 -0.00521 -0.00032 -0.04626 0.01076 -0.01006 -0.02571 -0.02999 0.00436 0.03380 0.00093 -0.00889 0.03867 -0.00706 0.00106 0.09554 -0.07095 -0.02427 0.04577 0.01091 -0.00160 0.03075 0.02027 0.01038 -0.02681 0.00355 0.00515 -0.07027 -0.02043 0.03131 0.01164 0.00202 -0.03627 0.00948 0.00702 0.00039 -0.02072 0.00476 0.00225 -0.00341 -0.02267 0.01105 0.02098 -0.00756 0.00390 0.01060 -0.00188 -0.02340 -0.00272 0.02399 0.00017 -0.04983 0.02809 0.01632 0.09102 0.07214 -0.01826 0.04034 -0.00389 0.01660 -0.00873 0.00445 -0.03703 -0.07114 0.00350 0.00588 -0.03871 -0.00466 -0.00212 0.03652 0.00736 0.05080 -0.00616 -0.02871 0.04170 -0.00468 0.01317 0.00499 -0.00999 -0.03994 -0.00588 -0.11089 -0.10294 -0.03554 0.07637 -0.02763 -0.02824 -0.13482 0.13446 0.00275 0.01328 -0.00362 -0.08004 -0.08849 0.19430 0.24477 0.15135 0.16935 -0.03109 0.03648 -0.15380 0.35342 -0.25226 -0.17861 -0.23569 -0.39131 0.71380 0.22232 0.23989 -0.24468 0.31247 0.59552 -0.04001 -0.29797 0.01246 0.07374 -0.36155 0.11072 0.32542 0.03348 -0.03086 -0.07440 0.29379 0.02481 -0.23151 -0.08080 0.01805 -0.03741 -0.00481 -0.04493 0.01928 -0.02592 -0.00008 0.01389 0.06774 0.00950 0.00286 -0.02106 0.05418 0.00041 0.06252 0.00480 0.01414 -0.00269 0.00182 0.00817 0.00511 0.00015 0.00060 0.00119 0.00012 0.00059 -0.00071 0.00020 -0.00109 0.00100 0.00015 0.00107 0.00171 -0.00025 -0.00005 0.00035 -0.00073 0.00364 0.00001 0.00025 -0.00001 -0.00034 0.00031 0.00001 0.00348 0.00018 -0.00001 0.00004 0.00013 -0.00002 -0.00015 0.00003 0.00002 -0.00001 0.00007 -0.00008 0.00001 0.00003 -0.00001 0.00000 0.00010 0.00015 0.00016 -0.01161 0.00005 0.00823 -0.00128 -0.00298 -0.01268 0.00425 0.00481 -0.00026 0.00434 -0.00504 -0.00760 -0.00752 -0.00284 0.00265 -0.00103 -0.00333 0.00756 0.01492 0.01674 0.01266 0.00738 0.00439 -0.00864 0.02781 0.00643 0.01552 -0.00349 -0.00084 0.00636 -0.00548 -0.05142 -0.00488 0.02497 -0.06537 -0.02651 -0.01703 -0.00956 0.04001 0.00238 0.00136 0.02557 -0.04479 -0.00972 -0.00625 0.01671 0.05447 0.00272 0.00387 -0.00647 0.01170 0.00185 -0.00606 0.01415 0.00746 0.00740 -0.00633 -0.01379 -0.00565 0.00209 -0.00043 0.06057 -0.06160 -0.07563 0.13666 0.00485 0.00641 -0.02101 0.00059 0.00220 0.05516 -0.29922 0.00455 -0.00728 0.22647 -0.34417 -0.01294 0.17699 0.00551 0.37790 -0.42191 -0.00220 0.18964 -0.18258 0.04513 -0.02290 -0.01196 -0.14809 0.22662 0.04794 0.03584 0.10785 -0.47453 0.04385 0.51222 0.58934 -0.21249 -0.76228 -0.52048 0.01155 -0.53570 0.69626 0.30425 -0.02921 0.46232 0.81575 -0.44129 -0.25370 0.44207 -0.51677 0.11003 -0.00181 0.69652 0.13446 -0.00269 -0.12360 0.49120 -0.21829 0.29012 -0.11920 0.07236 -0.21246 -0.03255 0.09466 -0.05185 -0.25912 0.43216 0.10225 0.24794 -0.34368 0.02365 0.65077 -0.31808 0.03459 -0.29299 0.05696 0.36717 1.06121 -0.60861 -0.03615 0.56824 -0.06905 0.23274 0.29452 0.06306 0.04458 -0.42561 -0.38143 -0.20110 -0.45035 -0.06871 0.30432 0.02861 -0.09904 -0.31429 0.09214 0.08793 0.15198 -0.02884 0.19931 -0.08981 -0.13553 -0.12211 0.15523 0.12528 0.00817 -0.05259 0.05952 0.12409 -0.12806 0.07525 -0.02082 -0.02953 -0.19217 0.08206 -0.03238 0.58688 0.33243 0.14463 -0.07927 -0.07580 0.04929 -0.20310 -0.01138 0.02731 0.34634 -0.39899 -0.10302 -0.10914 -0.05155 -0.07784 0.05330 -0.25655 0.19989 -0.27079 -0.09899 0.10573 0.35894 -0.15489 -0.10267 0.11931 0.22127 0.02007 0.29746 0.34471 0.91663 -0.40692 0.27786 0.02966 0.17625 -0.96411 0.81167 -0.14675 0.05906 0.23319 0.08175 -0.24810 -0.47084 -0.06643 -0.23417 0.10882 0.06600 0.15404 -0.57703 0.48681 0.62559 0.35468 1.02543 -1.58052 -0.32151 -0.48850 0.55472 -0.32760 -1.02444 0.06035 0.53693 0.04041 -0.07659 0.64257 0.11247 -0.56953 -0.15376 0.14099 0.07974 -0.52642 0.02923 0.37459 0.18904 -0.08182 0.03661 0.05393 0.05209 -0.09113 0.03079 -0.03001 -0.01870 -0.13981 -0.00485 -0.06089 0.10962 -0.06143 0.02377 -0.19391 -0.02125 -0.07759 0.00967 -0.01230 -0.10331 -0.08430 -0.00724 -0.00352 -0.00423 -0.00207 -0.00561 0.00130 -0.00207 0.00180 0.00312 0.00343 -0.00421 -0.00175 -0.00520 0.00687 0.00314 0.02232 -0.02210 0.00045 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.7775 -0.9483 4.8347 4.9878 -228.1615 -158.5440 -160.2038 -10.5305 -5.6017 1.1683 -45.8584 23.7591 22.0993 -10.5305 -5.6017 1.1683 54.5475 -50.5641 -9.6545 97.9570 -80.1169 191.9460 55.4400 -16.8111 -4.6271 27.7052 -19071.8341 -1849.3174 -1027.2567 130.0747 -94.5446 484.7026 -4.9383 -16.5089 20.1151 -3021.7433 -2875.0409 -493.6037 -14.3794 18.8761 104.1520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.1341999999997 AuxInfo=1/0/N:20,17,18,14,13,15,21,12,19,10,22,25,16,23,7,5,8,11,24,9,6,1,4,2,3/CRV:11.3,13.3,14.3,19.3,24.1,25.1/rA:55BrO1O1NCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s4s6;s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s3s4;s1s24;s5;s7;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4732991 0.0675429 0.0636970 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= 294 295 295 295 295 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21945 NPrTT= 108945 LenC2= 19061 LenP2D= 59410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 7.21D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 289 290 293 295 295 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1034.85941132105 -1034.31006894035 0.549342380701 -1033.03088183631 1.279187104038 -1035.23042854162 -2.199546705307 -1035.40744800077 -0.177019459148 -1035.40865519896 -0.001207198192 -1035.44181259301 -0.033157394051 -1035.44292304024 -0.001110447234 -1035.44300908273 -0.000086042486 -1035.44302311650 -0.000014033774 -1035.44302452991 -0.000001413402 -1035.44302466156 -0.000000131657 -1035.44302474883 -0.000000087270 -1035.44302477627 -0.000000027434 -1035.44302477850 -0.000000002229 -1035.44302477875 -0.000000000250 -1035.44302477875 -0.000000000002 -1035.44302477870 0.000000000052 -1035.44302478 18 1.022637057709e+03 -7.000702489716e+03 2.643867957539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312555 IEndB= 312555 NGot= 402653184 MDV= 402454302 LenX= 402454302 LenY= 402357140 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. -3.05876775e-01 -3.73071594e-01 1.90213532e+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 35 8 8 7 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 -0.008110377 0.029952409 -0.008106425 0.051141601 0.015190862 -0.026904664 -0.011504516 -0.032249305 -0.038303209 -0.010005074 -0.004320117 0.008596212 0.010541431 -0.001917910 -0.004592274 -0.003890144 -0.002921507 0.011639786 0.000321889 0.001848305 -0.003481708 -0.002793816 0.000831555 0.006459854 0.000540056 -0.004465965 -0.006929337 -0.002171959 0.002682372 -0.002923458 0.002373664 -0.008485694 -0.009744830 0.003581121 0.001444073 0.000661148 0.004873439 0.010860231 -0.002865735 -0.006463157 -0.002585722 0.002469844 0.002524449 0.000494704 -0.015103495 -0.022842336 0.002206396 0.010430428 -0.001400260 -0.001506878 -0.002209744 0.003631026 0.001775357 -0.001839883 -0.005676272 -0.000379512 0.003403176 -0.000652637 -0.000352157 0.004197197 -0.004364300 -0.001981491 -0.005810171 0.015044247 -0.013982225 -0.008722332 -0.029061240 0.002920919 0.020112570 0.020386657 0.018327802 0.032218032 -0.001463779 -0.013065199 0.012220052 -0.003168750 0.003653267 0.007377704 0.001444101 -0.001900019 0.009011732 0.001597509 0.002606864 -0.007934918 -0.001836277 0.003211520 -0.007442660 -0.004232321 -0.005396781 0.001906041 -0.004542698 -0.004770084 -0.000005951 0.001238663 -0.001461781 0.008047230 0.004889849 -0.004736964 -0.003074110 0.007431168 0.000278112 -0.001626966 0.001482266 0.005867848 -0.000813516 -0.005363934 0.005108526 0.002987614 -0.000708662 0.000660358 -0.006598499 -0.006424185 -0.001013252 -0.000113426 -0.001560437 -0.003425127 -0.004996281 -0.003626830 -0.005511251 0.000885728 0.006196742 -0.001470968 0.002255134 -0.004067412 0.004449809 0.003484011 -0.001569908 -0.001852190 0.008798279 0.006152005 0.003642221 -0.000895154 -0.003306875 0.002463425 -0.005321279 -0.004135337 -0.005402106 0.002326880 -0.004315777 0.003229501 0.004381479 -0.001823441 -0.005774209 -0.000834099 0.005408464 0.001672926 0.000561651 0.000589406 0.003267281 0.003763754 0.006612063 -0.002714309 -0.001651709 0.003198790 -0.002655746 0.006926332 0.002890491 0.006908096 -0.001243643 0.000498042 0.002226296 0.006329502 -0.003506429 -0.001482564 -0.001361896 0.051141601 0.009445058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.46816923046 -1035.46818413986 -0.000014909400 -1035.46818348907 0.000000650786 -1035.46818428074 -0.000000791671 -1035.46818428583 -0.000000005085 -1035.46818428945 -0.000000003620 -1035.46818428987 -0.000000000422 -1035.46818428975 0.000000000124 -1035.46818429 8 1.021261148251e+03 -6.970471739657e+03 2.629644021439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312555 IEndB= 312555 NGot= 402653184 MDV= 402454302 LenX= 402454302 LenY= 402357140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 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 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 V V V V -18.749546 -18.739922 -14.040782 -10.019808 -9.975779 -9.971087 -9.946425 -9.933699 -9.932865 -9.919136 -9.912868 -9.910995 -9.910904 -9.909856 -9.908402 -9.905069 -9.904790 -9.903537 -9.903141 -9.901379 -9.900840 -9.900194 -9.898668 -9.886255 -0.961654 -0.931626 -0.863858 -0.800536 -0.780941 -0.763520 -0.734322 -0.727427 -0.702684 -0.688929 -0.672880 -0.667509 -0.656092 -0.629121 -0.617625 -0.602695 -0.580358 -0.568960 -0.550023 -0.546577 -0.533273 -0.522413 -0.498413 -0.476126 -0.459233 -0.453615 -0.444255 -0.439432 -0.433710 -0.431546 -0.425371 -0.415889 -0.409774 -0.405940 -0.391225 -0.388119 -0.384864 -0.378990 -0.369416 -0.367975 -0.360649 -0.359190 -0.357019 -0.352810 -0.349172 -0.344992 -0.338658 -0.336181 -0.328808 -0.327563 -0.320881 -0.317058 -0.313379 -0.310192 -0.306297 -0.299498 -0.293759 -0.292067 -0.288122 -0.279291 -0.275949 -0.269971 -0.262521 -0.258834 -0.252785 -0.230150 -0.225607 -0.219532 -0.187135 -0.086836 -0.073426 -0.037324 0.014226 0.016393 0.031571 0.038041 0.053976 0.062038 0.067697 0.072655 0.077215 0.081501 0.087244 0.090925 0.095214 0.103658 0.104120 0.111830 0.114417 0.116174 0.121605 0.123847 0.127364 0.128856 0.131167 0.133644 0.136825 0.139313 0.142394 0.146767 0.152441 0.154172 0.158383 0.161245 0.167315 0.170199 0.174968 0.178828 0.180081 0.183100 0.184493 0.188529 0.191605 0.199234 0.204520 0.205749 0.209315 0.213203 0.217922 0.224057 0.227461 0.229960 0.237097 0.242431 0.244029 0.253520 0.263508 0.265547 0.268734 0.269937 0.277029 0.281403 0.288872 0.291883 0.295759 0.300123 0.303365 0.307313 0.316920 0.326033 0.326642 0.334373 0.338730 0.341844 0.350926 0.353912 0.357080 0.361671 0.373042 0.378150 0.380015 0.382185 0.393941 0.396891 0.398568 0.405757 0.412378 0.420726 0.426900 0.433602 0.437341 0.438145 0.447992 0.450796 0.453170 0.461808 0.465157 0.468604 0.480233 0.488950 0.489697 0.498987 0.504711 0.511544 0.517390 0.524546 0.527699 0.539398 0.542365 0.551300 0.553516 0.560481 0.566682 0.574795 0.592063 0.613808 0.623738 0.631638 0.634511 0.647109 0.655158 0.662077 0.668632 0.670374 0.685183 0.727853 0.731084 0.777872 0.785913 0.791449 0.797287 0.817250 0.829921 0.831824 0.835997 0.853360 0.862944 0.876583 0.879688 0.900706 0.911091 0.927921 0.939683 0.946221 0.951992 0.953508 0.972345 0.980851 0.994673 0.998264 0.998990 1.013320 1.024891 1.034040 1.042272 1.053157 1.079745 1.087621 1.098077 1.108502 1.113756 1.114866 1.128748 1.139860 1.152240 1.157902 1.164023 1.164986 1.176474 1.180158 1.190062 1.207268 1.227858 1.237738 1.253658 1.260065 1.276061 1.302367 1.323949 1.335755 1.362915 1.364600 1.388046 1.432522 1.464644 1.471683 1.513200 1.574006 1.595136 1.624724 1.695234 1.709067 6.652096 22.377142 22.390699 22.476678 22.528697 22.561965 22.587100 22.593027 22.595643 22.622674 22.631490 22.637233 22.649384 22.673884 22.677217 22.685407 22.703269 22.707042 22.725967 22.745988 22.758474 22.784937 31.508561 41.545788 41.567500 29.117659 29.117292 22.044501 15.957733 15.956565 15.956780 15.958277 15.954930 15.958315 15.958544 15.957568 15.955890 15.957236 15.956990 15.957071 15.956887 15.956865 15.952753 15.957350 15.955259 15.956736 15.956335 15.955745 15.955709 2.440053 2.621004 2.054176 1.316109 1.333706 0.848128 1.380997 1.396754 1.422624 1.467071 1.423788 1.419896 1.436038 1.469141 1.445218 1.440206 1.413492 1.342798 1.393422 1.506890 1.437312 1.379775 1.442283 1.208937 1.278246 1.139681 1.030475 1.025883 1.331049 1.107472 1.089300 1.077813 1.141216 1.159269 1.121104 1.235555 1.127493 1.249554 1.260272 1.126087 1.400634 1.218028 1.175531 1.743817 1.247353 1.350750 1.411361 1.319953 1.416730 1.326106 1.332621 1.243245 1.327982 1.377459 1.250866 1.298856 1.394099 1.358125 1.362831 1.340405 1.331093 0.832802 1.295944 0.954961 1.420275 1.577021 1.892847 2.191756 2.327841 1.813278 1.446851 2.087127 0.866683 1.330603 0.375026 0.635772 0.944394 1.105834 1.110671 1.245343 0.997066 1.158014 1.074701 1.120979 1.120273 1.197818 1.226760 1.126377 1.242753 1.173114 1.250241 1.277973 1.366617 1.213249 1.180359 1.080559 1.060547 1.281225 1.178994 1.205831 1.369419 1.343834 1.372619 1.308630 1.242230 1.295830 1.247561 1.345688 1.399509 1.441663 1.253047 1.472625 1.154856 1.404017 1.275521 1.353470 1.423954 1.517339 1.469692 1.395899 1.586857 1.588317 1.475133 1.468108 1.677277 1.586874 1.508325 1.540120 1.484616 1.600362 1.297284 1.615897 1.462791 1.664321 1.547323 1.649985 1.641173 1.859491 1.591342 1.487117 1.666889 1.678542 1.654305 2.003601 1.884769 1.897594 1.743889 2.015224 1.871510 2.256356 2.203697 2.310829 1.938641 2.354909 1.926028 2.225892 2.137055 1.930860 2.224656 2.042936 2.163664 1.949265 1.573906 1.916321 2.023753 1.773575 1.962730 2.269257 2.256187 2.546196 2.076467 2.011795 2.373853 1.942420 2.177785 2.302222 2.331780 2.295361 2.352575 2.430488 2.045804 2.227931 2.060285 2.062270 2.050161 2.047683 2.013035 1.989539 2.011830 2.186455 2.005196 2.054757 2.070441 2.209281 2.132819 2.151436 2.183327 2.505039 2.364614 2.368537 2.227168 2.325609 2.304790 2.418949 2.708606 2.758575 2.544908 2.683105 2.590029 2.839589 2.881864 2.662448 3.006256 2.868778 3.025839 2.846019 2.979093 3.020941 2.994931 2.915417 3.058995 2.994103 2.985012 2.828653 2.872586 2.835524 2.676498 2.648240 2.830416 2.908930 2.720660 2.726965 2.785997 2.695867 2.843998 2.742821 2.763047 2.788501 2.758018 2.802719 2.880226 2.730345 2.809229 2.804933 2.894449 2.786883 2.753533 2.796464 2.769209 2.868660 2.903850 3.043632 2.886138 2.894197 3.417659 3.093643 3.099707 3.424551 3.393851 3.589931 5.073440 5.081038 3.145571 57.415531 57.407863 57.419093 57.408482 57.382472 57.409616 57.411535 57.409166 57.404273 57.395642 57.400898 57.407097 57.378806 57.388436 57.394591 57.379496 57.390183 57.394910 57.397295 57.396559 57.407259 80.072833 105.844561 105.842942 1.021261148251D+03 PT27856.100S Sat Jul 8 23:38:28 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21308 0.76905 1.36446 1.00456 1.29277 0.54375 0.22091 0.47363 0.02641 0.02793 0.02265 1.13247 0.85920 0.97373 0.84781 1.07690 1.33342 0.98313 0.25350 0.42636 0.32167 1.13246 0.85924 0.97210 0.84481 1.28427 1.05313 1.06556 0.40923 0.31292 0.27993 1.15914 0.83110 0.82356 0.71961 0.96755 1.08470 1.07222 0.07751 0.33839 0.29469 1.17430 0.81387 0.71549 0.64025 0.87651 0.87330 0.88039 0.08722 0.07132 0.05624 1.17434 0.81384 0.71829 0.54366 0.85705 0.86987 0.85888 -0.05501 -0.07802 -0.06917 1.17427 0.81392 0.71670 0.61459 0.86430 0.86889 0.90283 -0.00993 0.02807 0.14336 1.17432 0.81391 0.71684 0.62585 0.84728 0.86852 0.90188 -0.01436 0.04686 0.13990 1.17433 0.81373 0.71449 0.62972 0.86630 0.85658 0.86079 0.00321 -0.08475 -0.09037 1.17424 0.81406 0.71891 0.66864 0.86984 0.89931 0.91005 0.10891 0.17043 0.20435 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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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21443 0.76936 1.34906 0.94764 1.35885 0.57074 0.20534 0.56717 0.02080 0.02249 0.02351 1.13255 0.85914 0.97673 0.86733 1.05401 1.33458 0.97168 0.25814 0.44342 0.33782 1.13254 0.85916 0.97429 0.86827 1.24383 1.02358 1.10159 0.42929 0.22318 0.40609 1.15917 0.83107 0.82514 0.72163 1.00071 0.99686 1.11305 0.19114 0.14179 0.40518 1.17435 0.81390 0.71447 0.66067 0.87096 0.86903 0.86611 0.09292 0.08638 0.04050 1.17440 0.81387 0.72208 0.52468 0.84632 0.85943 0.85724 -0.07755 -0.08594 -0.06750 1.17431 0.81395 0.71608 0.62428 0.85969 0.86297 0.89762 -0.00885 0.02586 0.15583 1.17435 0.81393 0.71593 0.63489 0.84439 0.86571 0.89355 -0.01366 0.04266 0.13239 1.17437 0.81374 0.71374 0.63821 0.86332 0.85267 0.85394 0.00476 -0.07279 -0.08112 1.17428 0.81409 0.71773 0.68143 0.86540 0.89531 0.89878 0.10875 0.16527 0.19094 1.17439 0.81397 0.72957 0.62680 0.81784 0.91267 0.84908 0.03307 0.13701 0.06024 1.17426 0.81409 0.71759 0.66973 0.87049 0.88198 0.91526 0.11741 0.15214 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0.000002895 -0.000001381 0.000002887 -0.000000493 -0.000001136 -0.000001019 -0.000000881 -0.000000275 0.000001936 -0.000002058 0.000005712 0.000006837 -0.000008086 0.000002688 0.000003967 0.000000502 0.000008714 0.000004959 0.000000119 0.000003718 -0.000003641 -0.000010453 0.000000680 -0.000002336 -0.000005406 -0.000008783 -0.000003144 0.000003058 -0.000004670 -0.000002331 -0.000001153 -0.000004030 -0.000004146 -0.000002806 0.000004277 -0.000009635 -0.000004378 -0.000008081 0.000002996 -0.000000811 0.000001833 0.000005231 0.000002336 0.000002607 0.000000615 0.000002644 0.000004030 -0.000003134 0.000005157 -0.000002876 -0.000003526 0.000005180 -0.000005609 0.000000921 0.000002033 0.000001208 0.000002202 0.000003096 0.000004297 -0.000000009 0.000007043 0.000000081 0.000001219 0.000004559 0.000002623 0.000002301 0.000009132 0.000000410 -0.000005293 -0.000009561 0.000001439 0.000002790 0.000003818 0.000001821 0.000003042 0.000008061 0.000002503 -0.000003012 0.000007585 -0.000005200 -0.000003672 -0.000008822 0.000001440 -0.000000197 -0.000009462 0.000002960 378.1341999999997 AuxInfo=1/0/N:20,17,18,14,13,15,21,12,19,10,22,25,16,23,7,5,8,11,24,9,6,1,4,2,3/CRV:11.3,13.3,14.3,19.3,24.1,25.1/rA:55BrO1O1NCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s4s6;s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s3s4;s1s24;s5;s7;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000133290 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.1341999999997 0 1 AuxInfo=1/0/N:20,17,18,14,13,15,21,12,19,10,22,25,16,23,7,5,8,11,24,9,6,1,4,2,3/CRV:11.3,13.3,14.3,19.3,24.1,25.1/rA:55BrO1O1NCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s4s6;s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s3s4;s1s24;s5;s7;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22412.inp" -scrdir="/scratch/" chk=000133290-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133290 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000999 0.000150 0.111856 0.023187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.746745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2284.0984139825 311 715 311 93 93 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 55 55 55 1.00e+00 60 F C21H30BrNO2 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 0 378.1341999999997 AuxInfo=1/0/N:20,17,18,14,13,15,21,12,19,10,22,25,16,23,7,5,8,11,24,9,6,1,4,2,3/CRV:11.3,13.3,14.3,19.3,24.1,25.1/rA:55BrO1O1NCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s4s6;s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s3s4;s1s24;s5;s7;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4732991 0.0675429 0.0636970 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= 21945 NPrTT= 108945 LenC2= 19061 LenP2D= 59410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 7.21D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 288 288 290 290 290 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1034.91340921743 -1034.55318289688 0.360226320547 -1035.09386493352 -0.540682036637 -1034.96570774244 0.128157191078 -1035.42268502666 -0.456977284225 -1035.45330948617 -0.030624459510 -1035.46515851467 -0.011849028498 -1035.46763504921 -0.002476534536 -1035.46797629150 -0.000341242296 -1035.46805132316 -0.000075031653 -1035.46805350838 -0.000002185218 -1035.46805385201 -0.000000343635 -1035.46805391007 -0.000000058057 -1035.46805391359 -0.000000003518 -1035.46805391394 -0.000000000356 -1035.46805391393 0.000000000008 -1035.46805391 16 1.021261724314e+03 -6.970472487727e+03 2.629644295517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 313075 IEndB= 313075 NGot= 402653184 MDV= 402453782 LenX= 402453782 LenY= 402356620 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. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652319 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= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 4.37D+02 1.25D+01. AX will form 168 AO Fock derivatives at one time. 167 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.96D+02 4.07D+00. 165 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 4.80D-01 1.11D-01. 165 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 3.88D-04 2.98D-03. 83 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 3.43D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.92D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 1.94D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 759 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.581 -1.526 236.846 17.348 -6.000 183.149 489.121 -5.900 458.197 60.985 -17.978 333.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16842.300S Sun Jul 9 00:49:23 2017 -18.74954 -18.73992 -14.04077 -10.01981 -9.97578 -9.97109 -9.94643 -9.93369 -9.93286 -9.91914 -9.91286 -9.91098 -9.91088 -9.90986 -9.90842 -9.90505 -9.90479 -9.90353 -9.90314 -9.90138 -9.90084 -9.90018 -9.89865 -9.88625 -0.96165 -0.93162 -0.86386 -0.80053 -0.78093 -0.76353 -0.73431 -0.72742 -0.70268 -0.68893 -0.67288 -0.66751 -0.65609 -0.62912 -0.61762 -0.60269 -0.58036 -0.56895 -0.55003 -0.54658 -0.53327 -0.52241 -0.49841 -0.47612 -0.45924 -0.45362 -0.44425 -0.43943 -0.43371 -0.43153 -0.42537 -0.41588 -0.40977 -0.40594 -0.39122 -0.38812 -0.38486 -0.37899 -0.36942 -0.36797 -0.36065 -0.35918 -0.35702 -0.35281 -0.34917 -0.34499 -0.33865 -0.33618 -0.32881 -0.32757 -0.32088 -0.31706 -0.31339 -0.31019 -0.30630 -0.29950 -0.29376 -0.29207 -0.28812 -0.27929 -0.27595 -0.26997 -0.26252 -0.25884 -0.25279 -0.23015 -0.22560 -0.21953 -0.18713 -0.08684 -0.07343 -0.03733 0.01424 0.01640 0.03151 0.03804 0.05398 0.06204 0.06770 0.07265 0.07722 0.08150 0.08723 0.09093 0.09522 0.10366 0.10412 0.11186 0.11443 0.11617 0.12161 0.12386 0.12738 0.12887 0.13117 0.13365 0.13685 0.13932 0.14239 0.14676 0.15245 0.15418 0.15839 0.16126 0.16733 0.17020 0.17496 0.17883 0.18008 0.18310 0.18449 0.18854 0.19161 0.19924 0.20453 0.20576 0.20932 0.21322 0.21793 0.22407 0.22747 0.22997 0.23710 0.24244 0.24403 0.25353 0.26351 0.26553 0.26874 0.26994 0.27706 0.28141 0.28889 0.29189 0.29577 0.30013 0.30336 0.30731 0.31693 0.32604 0.32667 0.33439 0.33873 0.34186 0.35094 0.35393 0.35709 0.36167 0.37303 0.37816 0.38002 0.38218 0.39395 0.39690 0.39857 0.40576 0.41239 0.42075 0.42691 0.43361 0.43735 0.43817 0.44807 0.45080 0.45318 0.46183 0.46519 0.46861 0.48024 0.48896 0.48970 0.49900 0.50471 0.51155 0.51743 0.52455 0.52770 0.53942 0.54239 0.55128 0.55352 0.56053 0.56670 0.57480 0.59205 0.61380 0.62374 0.63163 0.63454 0.64711 0.65517 0.66210 0.66863 0.67042 0.68522 0.72787 0.73107 0.77790 0.78591 0.79146 0.79732 0.81727 0.82995 0.83184 0.83600 0.85337 0.86297 0.87659 0.87972 0.90070 0.91111 0.92790 0.93970 0.94623 0.95199 0.95351 0.97236 0.98086 0.99468 0.99832 0.99900 1.01334 1.02490 1.03404 1.04227 1.05316 1.07974 1.08761 1.09808 1.10850 1.11376 1.11487 1.12875 1.13986 1.15223 1.15790 1.16402 1.16499 1.17648 1.18018 1.19006 1.20727 1.22785 1.23774 1.25366 1.26006 1.27606 1.30235 1.32399 1.33577 1.36289 1.36459 1.38804 1.43254 1.46466 1.47168 1.51325 1.57401 1.59514 1.62473 1.69521 1.70907 6.65207 22.37715 22.39070 22.47668 22.52870 22.56196 22.58712 22.59303 22.59565 22.62268 22.63150 22.63723 22.64939 22.67389 22.67722 22.68541 22.70328 22.70704 22.72597 22.74599 22.75848 22.78494 31.50857 41.54579 41.56751 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 Br O O N 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 -0.049403 -0.235427 -0.261806 -0.385645 -0.189106 0.432961 -0.121037 -0.104694 0.239228 -0.511943 -0.154904 -0.521656 -0.528935 -0.476089 -0.547231 0.538833 -0.817467 -0.635556 -0.494883 -0.815599 -0.559351 -0.584876 0.177105 0.284261 -0.760208 0.208420 0.222414 0.202647 0.212443 0.215274 0.278996 0.216326 0.221378 0.234108 0.222638 0.215455 0.232657 0.231015 0.243903 0.246469 0.223039 0.216398 0.221806 0.233753 0.216470 0.213560 0.220047 0.232651 0.235265 0.314540 0.245490 0.232605 0.255822 0.308489 0.309351 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 Br O O N C C C C C C C C C C C C C C C C C C C C C -0.049403 -0.235427 -0.261806 -0.071105 0.019313 0.432961 0.101377 0.097952 0.239228 -0.084226 0.124092 -0.083952 -0.072190 -0.027976 -0.072312 0.538833 -0.131561 -0.179997 -0.064853 -0.127636 -0.081256 -0.329054 0.177105 0.284261 -0.142368 0.00000 -1.08286128e+00 -1.42209020e-01 -4.07867819e-01 3.24581489e+02 -1.52552026e+00 2.36845623e+02 1.73480370e+01 -6.00035979e+00 1.83148594e+02 -16.6152 -12.0583 -0.0620 -0.0466 -0.0004 5.1339 16.1613 17.5796 30.0122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0365 16.8848 29.9931 44.3109 60.6534 78.7410 84.9052 99.9457 133.8315 150.9792 163.7209 174.0548 178.5025 193.6450 205.1356 227.0182 236.2254 242.9688 258.7803 274.3806 292.7418 308.4768 314.1782 331.8839 363.9962 371.5141 380.3100 405.2085 411.5360 429.0810 457.8959 470.4549 506.7649 516.7299 527.6523 544.3703 556.0008 571.4377 593.5876 617.4831 620.9710 642.6769 649.9380 668.7564 691.9131 732.9821 765.3331 776.4962 786.9018 812.2812 835.0800 852.1328 863.7817 870.4189 879.3049 885.3610 909.7577 917.4366 927.7244 934.7510 939.5524 954.9840 971.0601 985.2999 997.3524 1002.4147 1017.8580 1028.4509 1044.2902 1045.7793 1062.2795 1077.6055 1079.9172 1094.1329 1115.3977 1120.2676 1125.3790 1131.9688 1139.1819 1143.4186 1162.0554 1183.3923 1186.5312 1188.0757 1197.8591 1200.4274 1213.7823 1223.8965 1231.3748 1236.9286 1243.1347 1251.8717 1260.6711 1273.5509 1279.3376 1283.4520 1292.8058 1295.1716 1298.8693 1314.4264 1322.1639 1325.8648 1335.0076 1340.2635 1344.2963 1345.0235 1352.0400 1354.1487 1356.7388 1368.0494 1386.0185 1392.7387 1413.1689 1443.7696 1456.9889 1460.8648 1465.9210 1467.6922 1469.8153 1473.3854 1477.9701 1482.4955 1485.3289 1488.5021 1489.3299 1503.6949 1584.8562 1599.8615 1623.3532 2923.5926 2931.3284 2949.1881 2955.0235 2971.4113 2973.3275 2976.3812 2980.0140 2982.3012 2985.6433 2989.5353 3001.8185 3017.7929 3024.8915 3031.7757 3038.4960 3040.0915 3042.5800 3047.4329 3052.2946 3063.0024 3068.8970 3071.5361 3076.6959 3078.0129 3078.5328 3082.8621 3118.3920 3151.8827 3496.9001 8.3113 6.2269 6.4081 4.6847 4.2934 3.7024 3.5276 4.1730 2.5167 3.4493 2.8647 3.1438 2.0771 1.3011 1.9868 1.6657 3.4754 3.2165 2.4219 2.2467 3.4887 3.7045 3.6912 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