Gaussian 09 GINC-KIMIK2075 CBGUSER 000016187 EM64L-G09RevD.01 21-Apr-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 308.2448999999998 0 1 AuxInfo=1/0/N:25,18,15,24,23,17,13,20,9,11,22,16,8,12,19,14,21,5,6,3,7,4,10,2,1/CRV:1.2,4.2,5.2,6.3,11.2,16.3/rA:55OOCCCCCCCCCCCC3CCC3CCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s4;s7;s13s14;s7;s14;s16;s2s19s20;s10;s22;s23;s24;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s2;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15835.inp" -scrdir="/scratch/" chk=000016187.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 000016187 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 24 25 10 53 21 54 4 5 11 26 8 10 15 6 13 27 7 9 28 14 16 18 9 29 30 31 32 12 22 12 33 34 35 36 17 37 38 17 19 39 40 41 20 42 43 44 45 46 47 21 48 49 21 50 51 52 23 24 25 55 1.4202 0.9727 1.4243 0.9724 1.5429 1.5336 1.5272 1.102 1.54 1.5609 1.5562 1.5565 1.5365 1.0959 1.5817 1.5534 1.1024 1.5353 1.5584 1.5478 1.5392 1.096 1.0965 1.0934 1.096 1.5531 1.4765 1.5433 1.095 1.0958 1.0968 1.0967 1.4949 1.0967 1.0971 1.3443 1.5113 1.0927 1.0946 1.0963 1.5281 1.0986 1.0965 1.0874 1.0953 1.0949 1.0947 1.5261 1.0978 1.0974 1.5252 1.097 1.0971 1.0966 1.2005 1.3723 1.2 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 21 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 13 5 5 5 7 7 9 6 6 6 14 14 16 4 4 4 9 9 29 6 6 6 8 8 31 1 1 1 4 4 12 3 3 3 12 12 33 10 10 10 11 11 35 5 5 5 17 17 37 7 7 17 4 4 4 39 39 40 7 7 7 20 20 42 13 13 14 7 7 7 45 45 46 14 14 14 21 21 48 16 16 16 21 21 50 2 2 2 19 19 20 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 53 54 5 11 26 11 26 26 8 10 15 10 15 15 6 13 27 13 27 27 7 9 28 9 28 28 14 16 18 16 18 18 9 29 30 29 30 30 8 31 32 31 32 32 4 12 22 12 22 22 12 33 34 33 34 34 11 35 36 35 36 36 17 37 38 37 38 38 17 19 19 39 40 41 40 41 41 20 42 43 42 43 43 14 44 44 45 46 47 46 47 47 21 48 49 48 49 49 21 50 51 50 51 51 19 20 52 20 52 52 107.9869 107.959 113.4334 103.6876 108.5515 118.3611 106.1015 106.2365 107.7008 100.4353 113.3207 116.9055 108.6162 109.7996 109.7485 110.6209 109.2673 110.1299 109.5027 107.5322 111.4759 112.8064 105.7164 114.0286 106.8244 105.2383 110.8466 108.2447 111.3218 109.1322 107.9548 109.3111 111.6852 111.1066 110.5168 107.2984 109.6105 106.4373 113.7831 110.7538 109.6447 108.4478 107.8366 106.0463 112.6347 111.1653 107.1351 103.0253 113.3116 109.5829 104.7688 111.7349 111.4941 111.1765 110.1993 107.5082 106.6969 111.193 112.3497 109.7109 110.4621 106.4562 113.6735 109.0321 110.6412 108.6787 107.812 106.7576 122.9125 117.1988 119.8881 113.1726 112.3822 110.4592 106.5905 106.8623 107.0098 114.3606 109.4975 110.378 107.808 108.1392 106.3197 124.7288 115.7292 119.5418 112.3523 111.8025 111.6945 106.7162 106.0444 107.8888 111.7892 111.6837 109.537 108.7007 110.058 104.8432 111.1508 110.5742 109.8017 110.3267 109.5009 105.3218 109.5491 109.4417 107.1397 111.4015 109.6962 109.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A111 A112 A113 A114 A115 A116 A117 A118 10 22 23 24 10 22 23 24 22 23 24 25 22 23 24 25 23 24 25 55 23 24 25 55 2 2 52 52 2 2 52 52 -1 -1 -1 -1 -2 -2 -2 -2 180.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0051 180.0083 180.0035 180.0092 179.9873 179.9919 180.0054 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 53 53 53 54 54 54 5 5 5 11 11 11 26 26 26 4 4 4 11 11 11 26 26 26 4 4 4 5 5 5 26 26 26 3 3 3 10 10 10 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 10 10 10 3 3 3 13 13 13 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 9 9 9 28 28 28 5 5 5 7 7 7 28 28 28 6 6 16 16 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 16 16 16 4 4 4 29 29 29 30 30 30 1 1 1 4 4 4 22 22 22 3 3 3 33 33 33 34 34 34 5 5 37 37 38 38 7 7 19 19 7 7 7 17 17 17 7 7 7 42 42 42 43 43 43 14 14 14 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 1 1 1 2 2 2 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 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 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 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 12 22 19 20 52 8 10 15 8 10 15 8 10 15 6 13 27 6 13 27 6 13 27 12 33 34 12 33 34 12 33 34 9 29 30 9 29 30 9 29 30 1 12 22 1 12 22 1 12 22 39 40 41 39 40 41 39 40 41 7 9 28 7 9 28 7 9 28 17 37 38 17 37 38 17 37 38 14 16 18 14 16 18 14 16 18 8 31 32 8 31 32 8 31 32 17 19 17 19 17 19 20 42 43 20 42 43 20 42 43 45 46 47 45 46 47 45 46 47 6 31 32 6 31 32 6 31 32 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 44 14 44 14 44 13 44 13 44 21 48 49 21 48 49 21 50 51 21 50 51 21 50 51 2 20 52 2 20 52 2 20 52 2 19 52 2 19 52 2 19 52 -56.7736 -171.8164 68.4821 61.2996 -61.1103 -179.7679 -61.6125 175.5829 58.5523 168.7133 45.9087 -71.1219 56.0522 -66.7525 176.217 57.4713 179.192 -62.6116 179.2779 -59.0015 59.195 -61.6087 60.112 178.3084 -32.8827 -153.3652 86.2995 -159.5101 80.0075 -40.3279 81.4468 -39.0357 -159.371 57.2057 -62.563 179.5126 169.2399 49.4712 -68.4532 -65.8875 174.3439 56.4195 -160.7055 -40.8391 77.4737 83.1813 -156.9522 -38.6394 -41.0931 78.7734 -162.9138 -57.5155 63.2922 -177.2815 62.1273 -177.065 -57.6387 -168.9127 -48.105 71.3213 -178.5564 -48.756 65.7333 59.4296 -170.77 -56.2807 -58.6169 71.1835 -174.3272 -164.523 74.0681 -43.0522 -43.0272 -164.4361 78.4436 76.2273 -45.1816 -162.3019 -44.2347 -163.8913 75.9461 -173.3925 66.9509 -53.2117 70.7936 -48.863 -169.0256 47.7491 -74.7171 168.5949 176.234 53.7678 -62.9202 -67.0289 170.5049 53.8169 14.3032 -165.4239 133.4269 -46.3003 -107.8638 72.409 168.838 47.7429 -68.9696 48.1095 -72.9855 170.3019 -69.7499 169.155 52.4425 -174.2278 -54.2645 66.7463 -52.3537 67.6096 -171.3796 66.2415 -173.7952 -52.7844 -52.4155 71.3107 -174.2683 69.5718 -166.702 -52.281 -175.2407 -51.5145 62.9065 142.3291 22.7276 -96.4766 21.4546 -98.1469 142.649 -99.437 140.9615 21.7573 6.73 127.2858 -115.6582 127.5826 -111.8616 5.1943 -113.3196 7.2362 124.2922 13.4015 -166.3927 135.0073 -44.7869 -109.6332 70.5726 1.4819 -178.7312 -178.798 0.9889 50.1989 172.2408 -72.0619 -129.5369 -7.4951 108.2022 -54.8927 67.9996 -176.2068 67.1309 -169.9768 -54.1832 -178.2989 -55.4066 60.3869 -174.5116 -53.2777 68.148 61.75 -177.0162 -55.5904 -52.5495 68.6843 -169.8899 177.4636 56.1671 -65.364 54.429 -66.8675 171.6014 -61.0463 177.6572 56.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22155 NPrTT= 111300 LenC2= 19231 LenP2D= 60180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.00D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00233 0.00261 0.00354 0.00417 0.00488 0.00520 0.00564 0.00595 0.00693 0.01002 0.01234 0.01370 0.01431 0.01633 0.01696 0.02297 0.02329 0.02478 0.02480 0.02732 0.02874 0.03116 0.03421 0.03513 0.03677 0.03887 0.03961 0.04080 0.04247 0.04298 0.04369 0.04444 0.04547 0.04662 0.04749 0.04775 0.04797 0.04868 0.04923 0.05041 0.05169 0.05267 0.05332 0.05388 0.05417 0.05444 0.05480 0.05519 0.05622 0.05646 0.05822 0.05992 0.06158 0.06569 0.06683 0.07007 0.07112 0.07254 0.07490 0.07627 0.07870 0.07930 0.08047 0.08133 0.08152 0.08407 0.08578 0.08628 0.08866 0.09130 0.09241 0.09451 0.09552 0.09767 0.10119 0.10397 0.10778 0.11271 0.11957 0.12928 0.13843 0.13952 0.14081 0.15187 0.15880 0.15897 0.15936 0.15996 0.16001 0.16003 0.16091 0.16117 0.16254 0.16473 0.17672 0.17922 0.18374 0.19472 0.19836 0.22051 0.22070 0.22815 0.25116 0.25998 0.26151 0.26555 0.26846 0.26974 0.27249 0.27704 0.27792 0.27928 0.28392 0.28545 0.28698 0.28960 0.29116 0.29223 0.29927 0.31107 0.31696 0.32620 0.33376 0.33514 0.33823 0.33887 0.33956 0.33999 0.34017 0.34029 0.34040 0.34042 0.34053 0.34067 0.34084 0.34090 0.34112 0.34130 0.34151 0.34164 0.34208 0.34235 0.34260 0.34300 0.34324 0.34497 0.34853 0.35054 0.36292 0.37845 0.38646 0.42165 0.50727 0.52622 0.52904 0.53922 1.00900 1.04832 RFO step: Lambda=-4.84858985D-08. 1 2 0.00075558 0.00000050 0.00000045 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 2.80473 1.87534 2.78899 1.87476 2.94207 2.91450 2.93333 2.10671 2.92107 3.00243 2.92979 2.95224 2.92328 2.09745 2.98087 2.94251 2.10734 2.91582 2.96604 2.94961 2.93376 2.09433 2.09668 2.08981 2.09116 2.97199 2.78775 2.95373 2.08545 2.09121 2.08571 2.08246 2.85762 2.09531 2.10412 2.57157 2.88335 2.08400 2.08398 2.08551 2.92170 2.09723 2.09086 2.07979 2.08606 2.08765 2.08856 2.92166 2.08770 2.10365 2.90796 2.09910 2.09007 2.08832 2.34618 2.59331 2.34345 2.03041 1.89683 1.88877 1.98976 1.81963 1.85019 2.07248 1.85135 1.86636 1.88597 1.74047 1.97649 2.03790 1.93319 1.88452 1.91467 1.92743 1.90742 1.91945 1.90629 1.88824 1.96205 1.96157 1.84224 1.97070 1.85039 1.86557 1.92265 1.88983 1.94760 1.89238 1.89668 1.91397 1.93280 1.90753 1.94046 1.90776 1.90528 1.86869 1.98529 1.92018 1.91042 1.89964 1.89022 1.85324 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-0.00064 -0.00061 -0.00079 -0.00071 -0.00068 -0.00086 -0.00080 -0.00076 -0.00094 0.00015 0.00007 0.00010 0.00003 0.00012 0.00004 -0.00003 0.00005 -0.00006 0.00002 -0.00015 -0.00016 -0.00026 -0.00012 -0.00014 -0.00023 0.00004 0.00012 0.00005 0.00008 0.00016 0.00010 0.00008 0.00016 0.00010 0.00027 0.00031 0.00036 0.00028 0.00033 0.00037 0.00034 0.00038 0.00043 -0.00020 -0.00026 -0.00030 -0.00027 -0.00032 -0.00036 -0.00021 -0.00027 -0.00031 -0.00002 -0.00002 0.00004 -0.00005 -0.00005 -0.00005 0.00006 -0.00003 0.00011 -0.00002 -0.00008 0.00005 -0.00001 0.00000 0.00006 0.00003 -0.00001 -0.00004 -0.00004 -0.00003 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00012 -0.00007 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 0.00004 -0.00004 -0.00001 -0.00004 -0.00009 -0.00005 0.00005 0.00006 0.00004 -0.00007 -0.00003 0.00005 -0.00012 0.00005 -0.00008 0.00006 0.00003 -0.00012 -0.00005 0.00006 0.00005 0.00005 0.00002 0.00007 0.00000 -0.00006 0.00002 0.00003 -0.00006 0.00011 -0.00003 0.00001 -0.00005 -0.00003 -0.00001 0.00024 -0.00002 -0.00002 -0.00009 -0.00006 -0.00006 0.00013 0.00001 -0.00002 0.00006 -0.00008 -0.00010 0.00011 -0.00007 -0.00003 -0.00007 -0.00003 0.00008 0.00002 -0.00011 0.00018 -0.00004 0.00004 -0.00008 -0.00005 0.00003 0.00011 -0.00009 0.00008 -0.00007 0.00003 -0.00005 0.00004 -0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00003 0.00002 0.00004 0.00001 -0.00013 0.00003 0.00003 -0.00007 0.00005 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00006 -0.00003 0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 0.00010 0.00000 0.00001 -0.00003 0.00030 -0.00001 0.00000 0.00004 0.00027 -0.00002 -0.00018 0.00169 0.00176 0.00172 -0.00001 -0.00008 -0.00005 -0.00007 0.00006 0.00008 -0.00013 0.00000 0.00002 -0.00014 -0.00001 0.00001 0.00054 0.00049 0.00052 0.00060 0.00054 0.00057 0.00053 0.00048 0.00051 0.00047 0.00056 0.00062 0.00046 0.00055 0.00061 0.00054 0.00064 0.00069 -0.00055 -0.00058 -0.00048 -0.00072 -0.00074 -0.00064 -0.00069 -0.00071 -0.00061 -0.00044 -0.00051 -0.00046 -0.00038 -0.00045 -0.00041 -0.00043 -0.00050 -0.00046 -0.00207 -0.00220 -0.00213 -0.00193 -0.00206 -0.00199 -0.00196 -0.00209 -0.00202 -0.00040 -0.00032 -0.00044 -0.00030 -0.00022 -0.00033 -0.00038 -0.00030 -0.00041 0.00013 0.00015 0.00012 -0.00002 0.00001 -0.00002 0.00008 0.00010 0.00007 0.00039 0.00041 0.00044 0.00033 0.00034 0.00037 0.00038 0.00039 0.00042 -0.00030 -0.00047 -0.00034 -0.00019 -0.00037 -0.00023 -0.00019 -0.00036 -0.00023 -0.00026 -0.00027 -0.00026 -0.00027 -0.00032 -0.00033 0.00039 0.00037 0.00033 0.00031 0.00028 0.00025 0.00037 0.00035 0.00031 -0.00018 -0.00021 -0.00020 -0.00006 -0.00008 -0.00008 -0.00014 -0.00016 -0.00016 0.00074 0.00088 0.00074 0.00080 0.00095 0.00081 0.00064 0.00079 0.00065 0.00088 0.00100 0.00101 0.00081 0.00093 0.00094 0.00084 0.00096 0.00097 -0.00080 -0.00084 -0.00095 -0.00093 -0.00098 -0.00108 -0.00104 -0.00109 -0.00119 0.00016 0.00013 0.00012 0.00009 0.00012 0.00009 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00008 -0.00002 -0.00004 -0.00010 -0.00007 -0.00001 -0.00006 -0.00004 0.00002 -0.00003 -0.00003 0.00003 -0.00002 0.00022 0.00021 0.00029 0.00024 0.00023 0.00030 0.00027 0.00026 0.00033 -0.00017 -0.00017 -0.00023 -0.00020 -0.00019 -0.00026 -0.00018 -0.00017 -0.00024 2.80471 1.87532 2.78903 1.87471 2.94203 2.91445 2.93339 2.10668 2.92118 3.00241 2.92970 2.95229 2.92327 2.09745 2.98094 2.94254 2.10733 2.91577 2.96601 2.94958 2.93382 2.09433 2.09670 2.08979 2.09117 2.97187 2.78768 2.95369 2.08547 2.09121 2.08572 2.08246 2.85761 2.09531 2.10410 2.57156 2.88335 2.08398 2.08401 2.08550 2.92173 2.09723 2.09085 2.07979 2.08606 2.08765 2.08855 2.92165 2.08771 2.10361 2.90795 2.09908 2.09008 2.08828 2.34613 2.59335 2.34341 2.03040 1.89679 1.88868 1.98971 1.81967 1.85025 2.07253 1.85128 1.86633 1.88602 1.74035 1.97654 2.03782 1.93325 1.88455 1.91455 1.92738 1.90747 1.91949 1.90634 1.88826 1.96212 1.96157 1.84218 1.97071 1.85041 1.86551 1.92276 1.88980 1.94761 1.89233 1.89666 1.91395 1.93304 1.90751 1.94045 1.90767 1.90522 1.86863 1.98542 1.92019 1.91040 1.89970 1.89014 1.85313 1.99302 1.86082 1.89850 1.80146 1.96059 1.94582 1.82216 1.95379 1.92909 1.95324 1.93667 1.87018 1.86115 1.86704 1.93467 1.96190 1.96287 1.87461 1.97302 1.91915 1.90768 1.91192 1.90752 1.83976 2.14465 2.03913 2.09940 1.94271 1.95891 1.92411 1.88145 1.88778 1.86570 1.99969 1.88931 1.90987 1.89143 1.90418 1.86456 2.17990 2.03446 2.06883 1.94550 1.93659 1.94629 1.86961 1.87207 1.89050 1.96156 1.92591 1.92435 1.91128 1.87353 1.86398 1.93301 1.92590 1.92298 1.90373 1.91074 1.86618 1.94588 1.95833 1.80125 1.92311 1.91581 1.91582 3.18190 3.13589 3.14181 3.14526 3.13513 3.14540 3.14266 3.14233 -1.36750 2.93814 0.83773 1.09172 -1.07499 -3.13621 -1.05409 3.09227 1.09427 2.94231 0.80548 -1.19252 0.97568 -1.16114 3.12404 0.98151 3.09988 -1.10809 3.13681 -1.02801 1.04721 -1.04766 1.07070 -3.13726 -0.57577 -2.69207 1.50778 -2.81290 1.35399 -0.72935 1.37929 -0.73701 -2.82034 0.99633 -1.10635 3.11781 2.93883 0.83614 -1.22288 -1.17812 3.00238 0.94336 -2.73405 -0.72148 1.37667 1.52432 -2.74630 -0.64815 -0.66654 1.34603 -2.83901 -1.08909 1.02150 3.09917 1.03297 -3.13962 -1.06195 -2.99880 -0.88821 1.18947 -3.10740 -0.86084 1.16635 1.05268 -2.98394 -0.95675 -1.01711 1.22945 -3.02654 -2.85337 1.28705 -0.72465 -0.73794 -2.88071 1.39079 1.34294 -0.79982 -2.81152 -0.79192 -2.85865 1.31649 -3.03370 1.18276 -0.92529 1.21252 -0.85421 -2.96225 0.87609 -1.26035 2.99288 3.11815 0.98171 -1.04824 -1.13703 3.00972 0.97976 0.26074 -2.88625 2.32591 -0.82108 -1.87795 1.25824 2.95028 0.83766 -1.18830 0.86430 -1.24832 3.00892 -1.20409 2.96647 0.94052 -2.96501 -0.88282 1.22636 -0.84142 1.24077 -2.93324 1.22430 -2.97670 -0.86752 -0.94954 1.19814 -3.07760 1.15305 -2.98246 -0.97501 -3.09162 -0.94393 1.06351 2.49139 0.38868 -1.64993 0.38614 -1.71657 2.52800 -1.72210 2.45838 0.41977 0.10722 2.14789 -2.01688 2.22388 -2.01863 0.09979 -1.97120 0.06947 2.18789 0.22478 -2.91652 2.37156 -0.76974 -1.90404 1.23785 0.02364 -3.11826 -3.11238 0.02892 0.89347 3.03230 -1.19600 -2.25337 -0.11455 1.94034 -0.98728 1.12250 -3.10393 1.12417 -3.04924 -0.99248 -3.13497 -1.02519 1.03157 -3.12619 -0.93977 1.17210 1.00994 -3.08682 -0.97495 -1.00742 1.17901 -2.99230 -3.11691 0.98696 -1.12490 1.04340 -1.13591 3.03541 -0.99305 3.11082 0.99895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.004211 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257370e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 24 25 10 53 21 54 4 5 11 26 8 10 15 6 13 27 7 9 28 14 16 18 9 29 30 31 32 12 22 12 33 34 35 36 17 37 38 17 19 39 40 41 20 42 43 44 45 46 47 21 48 49 21 50 51 52 23 24 25 55 1.4842 0.9924 1.4759 0.9921 1.5569 1.5423 1.5523 1.1148 1.5458 1.5888 1.5504 1.5623 1.5469 1.1099 1.5774 1.5571 1.1152 1.543 1.5696 1.5609 1.5525 1.1083 1.1095 1.1059 1.1066 1.5727 1.4752 1.563 1.1036 1.1066 1.1037 1.102 1.5122 1.1088 1.1135 1.3608 1.5258 1.1028 1.1028 1.1036 1.5461 1.1098 1.1064 1.1006 1.1039 1.1047 1.1052 1.5461 1.1048 1.1132 1.5388 1.1108 1.106 1.1051 1.2415 1.3723 1.2401 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 21 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 13 5 5 5 7 7 9 6 6 6 14 14 16 4 4 4 9 9 29 6 6 6 8 8 31 1 1 1 4 4 12 3 3 3 12 12 33 10 10 10 11 11 35 5 5 5 17 17 37 7 7 17 4 4 4 39 39 40 7 7 7 20 20 42 13 13 14 7 7 7 45 45 46 14 14 14 21 21 48 16 16 16 21 21 50 2 2 2 19 19 20 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 53 54 5 11 26 11 26 26 8 10 15 10 15 15 6 13 27 13 27 27 7 9 28 9 28 28 14 16 18 16 18 18 9 29 30 29 30 30 8 31 32 31 32 32 4 12 22 12 22 22 12 33 34 33 34 34 11 35 36 35 36 36 17 37 38 37 38 38 17 19 19 39 40 41 40 41 41 20 42 43 42 43 43 14 44 44 45 46 47 46 47 47 21 48 49 48 49 49 21 50 51 50 51 51 19 20 52 20 52 52 108.6803 108.2184 114.0047 104.2569 106.0082 118.7446 106.0743 106.9348 108.0579 99.7216 113.2445 116.763 110.7638 107.9751 109.7025 110.4335 109.2871 109.9763 109.2226 108.1882 112.4171 112.39 105.5526 112.9126 106.0193 106.8896 110.1598 108.2795 111.5895 108.4251 108.6719 109.6622 110.7413 109.2933 111.1804 109.3068 109.1648 107.0682 113.749 110.0181 109.459 108.8412 108.3016 106.1827 114.1852 106.6211 108.7778 103.2198 112.3349 111.4825 104.4007 111.9498 110.5187 111.9146 110.9607 107.1582 106.6386 106.9719 110.8423 112.4141 112.4598 107.411 113.0435 109.9621 109.2998 109.5455 109.2957 105.409 122.8788 116.8353 120.2852 111.3077 112.2354 110.2429 107.8068 108.1603 106.8946 114.578 108.2468 109.4267 108.3693 109.1024 106.8316 124.8987 116.5677 118.5336 111.4654 110.9603 111.5114 107.1228 107.2642 108.3179 112.3885 110.3469 110.257 109.5094 107.3424 106.8002 110.7539 110.3461 110.1786 109.0723 109.4775 106.9266 111.4924 112.2066 103.2062 110.1807 109.7681 109.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A111 A112 A113 A114 A115 A116 A117 10 22 23 24 10 22 23 22 23 24 25 22 23 24 23 24 25 55 23 24 25 2 2 52 52 2 2 52 -1 -1 -1 -1 -2 -2 -2 182.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6563 180.0133 180.21 179.6276 180.2029 180.0622 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 53 53 53 54 54 54 5 5 5 11 11 11 26 26 26 4 4 4 11 11 11 26 26 26 4 4 4 5 5 5 26 26 26 3 3 3 10 10 10 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 10 10 10 3 3 3 13 13 13 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 9 9 9 28 28 28 5 5 5 7 7 7 28 28 28 6 6 16 16 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 16 16 16 4 4 4 29 29 29 30 30 30 1 1 1 4 4 4 22 22 22 3 3 3 33 33 33 34 34 34 5 5 37 37 38 38 7 7 19 19 7 7 7 17 17 17 7 7 7 42 42 42 43 43 43 14 14 14 48 48 48 49 49 49 16 16 16 50 50 50 51 51 1 1 1 2 2 2 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 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 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 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 12 22 19 20 52 8 10 15 8 10 15 8 10 15 6 13 27 6 13 27 6 13 27 12 33 34 12 33 34 12 33 34 9 29 30 9 29 30 9 29 30 1 12 22 1 12 22 1 12 22 39 40 41 39 40 41 39 40 41 7 9 28 7 9 28 7 9 28 17 37 38 17 37 38 17 37 38 14 16 18 14 16 18 14 16 18 8 31 32 8 31 32 8 31 32 17 19 17 19 17 19 20 42 43 20 42 43 20 42 43 45 46 47 45 46 47 45 46 47 6 31 32 6 31 32 6 31 32 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 44 14 44 14 44 13 44 13 44 21 48 49 21 48 49 21 50 51 21 50 51 21 50 51 2 20 52 2 20 52 2 20 52 2 19 52 2 19 52 2 19 -78.4491 168.242 47.8997 62.5513 -61.588 -179.6891 -60.3911 177.1708 62.6926 168.589 46.1508 -68.3273 55.9102 -66.528 178.9939 56.2058 177.5821 -63.5182 179.692 -58.9318 59.968 -60.0569 61.3193 -179.7809 -33.0157 -154.2761 86.3543 -161.1935 77.5462 -41.8234 78.9965 -42.2638 -161.6334 57.1175 -63.3562 178.665 168.4235 47.9498 -70.0291 -67.4621 172.0642 54.0854 -156.6243 -41.3089 78.9036 87.3593 -157.3252 -37.1128 -38.1649 77.1505 -162.637 -62.2814 58.6538 177.6917 59.2957 -179.7691 -60.7312 -171.7058 -50.7706 68.2674 -178.0179 -49.3039 66.8519 60.3314 -170.9546 -54.7988 -58.2545 70.4595 -173.3847 -163.4938 73.7335 -41.5262 -42.28 -165.0527 79.6876 76.9403 -45.8324 -161.0921 -45.3965 -163.8117 75.4042 -173.8371 67.7478 -53.0364 69.4506 -48.9646 -169.7487 50.2131 -72.1857 171.4989 178.6678 56.269 -60.0464 -65.1364 172.4648 56.1494 14.954 -165.3545 133.2797 -47.0288 -107.5807 72.1108 169.0157 47.973 -68.1035 49.5034 -71.5393 172.3842 -69.0107 169.9465 53.8701 -169.8717 -50.5698 70.2767 -48.2062 71.0957 -168.0578 70.155 -170.5431 -49.6965 -54.4471 68.5979 -176.3761 66.0186 -170.9365 -55.9104 -177.1734 -54.1285 60.8976 142.6956 22.2122 -94.5921 22.0773 -98.406 144.7897 -98.7171 140.7996 23.9952 6.1886 123.1132 -115.5042 127.4722 -115.6031 5.7794 -112.8822 4.0424 125.425 12.8698 -167.1118 135.8739 -44.1077 -109.1001 70.9183 1.3549 -178.6638 -178.3263 1.655 51.1927 173.7394 -68.5209 -129.1073 -6.5607 111.1791 -56.5629 64.315 -177.8385 64.4124 -174.7097 -56.8632 -179.6184 -58.7405 59.106 -179.1305 -53.8569 67.1401 57.8513 -176.875 -55.878 -57.7359 67.5378 -171.4652 -178.5762 56.5581 -64.4389 59.7941 -65.0716 173.9314 -56.8877 178.2466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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:25,18,15,24,23,17,13,20,9,11,22,16,8,12,19,14,21,5,6,3,7,4,10,2,1/CRV:1.2,4.2,5.2,6.3,11.2,16.3/rA:55OOCCCCCCCCCCCC3CCC3CCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s4;s7;s13s14;s7;s14;s16;s2s19s20;s10;s22;s23;s24;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s2;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4153963 0.1138156 0.1064631 -9.92322 -9.91604 -9.91436 -9.91423 -9.91246 -9.89751 -9.89545 -9.89406 -9.89374 -9.89286 -9.89062 -9.88986 -9.88831 -9.88816 -9.88762 -9.88749 -9.88706 -9.88500 -9.88317 -9.88161 -0.96140 -0.93967 -0.79781 -0.77664 -0.73777 -0.72781 -0.72121 -0.69736 -0.69265 -0.67994 -0.66058 -0.65029 -0.62772 -0.61941 -0.61236 -0.57074 -0.56426 -0.55586 -0.55182 -0.52331 -0.51967 -0.50562 -0.49142 -0.48497 -0.46633 -0.45437 -0.44844 -0.43873 -0.42607 -0.41870 -0.41775 -0.39948 -0.39812 -0.39490 -0.38932 -0.37735 -0.36569 -0.36241 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22.80348 22.88676 41.54896 41.60064 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 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0.24631 0.45345 0.30140 0.27923 -0.47884 0.39653 -0.13251 -0.24859 0.17011 0.03287 -0.65220 -0.21610 0.10925 -0.02224 -0.25728 0.14093 0.17239 -0.05416 -0.22483 -0.57132 0.03648 -0.12745 0.31047 0.44511 1.84393 -0.01141 -0.80103 1.48656 0.94137 -0.29364 0.85071 -0.20780 -0.39282 0.63204 0.37918 0.33330 0.31538 -0.11389 -0.45651 0.02366 -0.24817 -0.00102 -0.15292 -0.18899 0.06431 -0.07150 0.24529 0.22094 0.04314 -0.86460 0.73279 0.12390 1.18317 0.02173 -0.88820 0.31644 0.43289 0.06782 -0.09948 -0.04486 0.04400 0.08790 0.15344 0.93371 -0.34526 0.44540 -0.66862 0.17494 0.05240 0.06081 0.94995 -0.80103 -0.89072 -0.15025 0.84371 0.21700 0.59814 -0.21548 0.57153 -0.23484 0.52071 -0.02863 -0.19542 -0.00546 0.35408 0.03009 0.35183 0.67707 -1.09124 -0.03070 -0.15662 0.17606 -0.02906 -0.10200 -0.02407 0.13546 0.09323 0.00465 0.01658 -0.10602 -0.03175 -0.12205 -0.04787 0.11588 0.05188 0.70504 -0.92636 0.76563 -1.94876 1.87302 -1.43327 0.82156 -0.05773 -0.11737 -0.09600 -0.18045 -0.12653 -0.12728 0.01458 0.04206 -0.01509 -0.05258 0.01819 -0.03565 0.03500 -0.08202 0.00384 -0.01650 0.01374 -0.00432 -0.00745 -0.00189 -0.01420 0.00113 -0.00426 -0.00714 0.00944 0.01906 -0.02563 0.01572 -0.09471 -0.00447 0.01210 0.19084 -0.00113 -0.00213 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 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 -0.5610 -1.0223 1.3041 1.7494 -177.4385 -147.1592 -143.9806 17.0639 -6.9543 1.1268 -21.2458 9.0336 12.2122 17.0639 -6.9543 1.1268 62.8782 74.1440 -6.0636 66.3956 -34.7055 37.0887 23.4357 0.4326 -16.8437 -6.6570 -11738.1217 -1925.6016 -1412.3161 954.5863 -330.9501 394.2029 -39.3213 102.4772 -4.7001 -2080.2035 -1923.9061 -636.5718 25.9137 -74.1124 -11.8324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:25,18,15,24,23,17,13,20,9,11,22,16,8,12,19,14,21,5,6,3,7,4,10,2,1/CRV:1.2,4.2,5.2,6.3,11.2,16.3/rA:55OOCCCCCCCCCCCC3CCC3CCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s4;s7;s13s14;s7;s14;s16;s2s19s20;s10;s22;s23;s24;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s2;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4007004 0.1123044 0.1042598 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= 294 294 295 295 295 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 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= 22155 NPrTT= 111300 LenC2= 19156 LenP2D= 59814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.28D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 292 293 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1042.78182420131 -1042.98235438503 -0.200530183716 -1043.30526316687 -0.322908781836 -1043.31304966375 -0.007786496884 -1043.31878934530 -0.005739681550 -1043.31931005157 -0.000520706273 -1043.31945190464 -0.000141853066 -1043.31946540714 -0.000013502500 -1043.31986107655 -0.000395669409 -1043.31987156791 -0.000010491364 -1043.31986286082 0.000008707095 -1043.31987334966 -0.000010488846 -1043.31987373274 -0.000000383071 -1043.31987374667 -0.000000013933 -1043.31987374743 -0.000000000760 -1043.31987374758 -0.000000000155 -1043.31987374763 -0.000000000047 -1043.31987375 17 1.039156233020e+03 -6.985186958607e+03 2.623558645522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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. -2.20717562e-01 -4.02206672e-01 5.13073864e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023807521 -0.027210227 0.006267165 -0.026788647 0.020623523 -0.012773502 -0.008510385 -0.004476969 0.001334043 -0.015642020 0.005643376 0.004624694 0.000502502 0.006976943 -0.000320923 -0.003072513 -0.004929339 0.000329453 0.005424184 0.001058075 0.002542548 0.000991877 0.002031044 -0.002780505 -0.002816191 -0.004109410 -0.001520877 -0.007465598 0.012475809 -0.012618846 -0.000803534 -0.002146590 -0.007424424 0.006316197 -0.006767668 -0.008212396 0.000221288 -0.003203616 0.002673583 -0.002771242 0.003995193 0.004605803 0.005967513 0.001615717 -0.004609161 0.000443874 -0.000329811 0.001384230 0.005742345 -0.002727926 -0.004545830 -0.000470944 -0.001285467 0.002582739 0.007815041 -0.000480334 -0.004154958 0.006340806 0.003753550 0.001422158 0.010787424 -0.006986098 0.008661685 -0.030068534 -0.064722385 0.008327438 0.023004496 0.068630048 -0.010216984 -0.021786557 -0.069391260 0.010633839 0.021763474 0.068275968 -0.010436126 0.002259334 0.007791418 0.002193082 -0.001919212 -0.007591001 0.002860356 -0.000948831 0.006889461 -0.004811804 0.005514572 0.005611395 -0.005045173 0.002313219 -0.000606976 0.009292513 -0.003454847 -0.006738990 0.003369363 -0.003064991 0.005331775 0.003521533 -0.001518869 0.000483149 -0.005793197 -0.004303194 -0.005680510 -0.000248125 0.004536161 -0.002627380 0.006265791 0.004416203 0.002949191 0.000598591 0.003249883 -0.004515731 -0.006125486 0.007436555 0.006238004 -0.004158885 -0.006776217 0.002493057 -0.000276060 0.003771598 -0.003710559 -0.003407033 0.003347361 -0.000395560 0.004640461 0.004298087 0.004371217 -0.004297567 0.004505187 -0.001477647 0.005850500 -0.005546096 0.000103204 -0.006827315 -0.006131617 0.000067044 -0.001772326 0.003386427 -0.004628899 -0.003216840 0.002828597 0.001100502 0.006672524 0.001407828 0.000752805 -0.005718922 -0.006165731 -0.005144042 0.008134169 -0.004060946 -0.008343820 0.001970547 -0.001998463 0.006073948 0.001178208 -0.001196249 0.004665893 -0.003282548 0.000888781 0.006369279 0.015902615 -0.008014500 -0.012073667 0.007681332 0.002007598 0.005931295 -0.000925152 0.069391260 0.012973370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.34035026506 -1043.34036872595 -0.000018460892 -1043.34036802712 0.000000698837 -1043.34036889076 -0.000000863640 -1043.34036891562 -0.000000024861 -1043.34036892215 -0.000000006538 -1043.34036892238 -0.000000000225 -1043.34036892242 -0.000000000042 -1043.34036892247 -0.000000000049 -1043.34036892 9 1.037725419204e+03 -6.937213482179e+03 2.600505649458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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 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 -18.768862 -18.751789 -9.984954 -9.943843 -9.940821 -9.936166 -9.929738 -9.926128 -9.916382 -9.914718 -9.900472 -9.899542 -9.899090 -9.898614 -9.897960 -9.894967 -9.893995 -9.893847 -9.893805 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1.337587 1.388748 1.649267 1.565546 1.374347 1.468722 1.663123 1.605089 1.460236 1.536493 1.613442 1.361955 1.415722 1.518752 1.537798 1.423964 1.386947 1.433653 1.432862 1.357326 1.324915 1.349557 1.341812 1.239883 1.162624 1.266300 1.088133 1.123217 1.105451 1.131686 1.042112 1.105368 1.124261 1.193121 1.167886 1.135545 1.115269 1.297184 1.160367 1.388936 1.132356 1.267182 1.222135 1.255858 1.198737 1.243898 1.472907 1.280281 1.277101 1.292406 1.393086 1.292229 1.346373 1.540779 1.321196 1.323833 1.567035 1.387308 1.697223 1.514159 1.628219 1.434491 1.818513 1.824732 1.505991 1.489352 1.416085 1.424606 1.416009 1.427560 1.190817 1.354749 1.212091 1.116611 1.425790 1.439671 1.418871 1.126602 1.183214 1.298517 1.180294 1.265006 1.223182 1.056265 1.187014 1.129818 1.281673 1.092516 1.002678 1.265892 1.379194 1.397427 1.262529 1.316765 1.302463 1.524483 1.675152 1.469496 1.577991 1.529661 1.168855 1.391050 1.535091 1.375748 1.370663 1.269260 1.214568 1.464846 1.489985 1.167969 1.441112 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3.645656 2.800164 2.842971 2.835239 2.868623 2.803188 2.761793 2.625350 2.723097 2.958780 2.779877 2.844071 2.748450 2.797335 2.811901 2.949617 2.721909 2.749463 2.881318 2.808503 3.238252 3.042030 2.973283 3.243715 2.923778 3.017670 2.977515 3.065880 3.127624 3.277662 3.019737 3.229380 3.377893 3.309498 4.748622 5.208270 57.372877 57.408549 57.408906 57.403478 57.387079 57.409327 57.406235 57.407803 57.400936 57.404239 57.391897 57.400272 57.383886 57.387483 57.401682 57.383413 57.398333 57.398572 57.420865 57.398308 57.393708 57.405726 57.441520 105.847330 105.842243 1.037725419204D+03 PT14954.300S 2017-04-21T15:57:01.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 1.13228 0.85940 0.94322 0.92037 1.23127 1.23881 0.99751 0.44039 0.44705 0.20736 1.13227 0.85951 0.94166 0.90460 1.01691 1.17045 1.28304 0.27774 0.36720 0.46732 1.17427 0.81388 0.71663 0.61749 0.87927 0.90513 0.85760 0.06313 0.13195 0.03716 1.17434 0.81379 0.71808 0.54795 0.84284 0.86299 0.87828 -0.07783 -0.07224 -0.00611 1.17427 0.81391 0.71793 0.59598 0.87001 0.90186 0.86603 0.04992 0.14015 0.04806 1.17433 0.81395 0.71622 0.62911 0.85188 0.89423 0.86540 0.00440 0.08294 0.06608 1.17434 0.81373 0.71402 0.63502 0.86232 0.85389 0.86301 -0.03649 -0.06824 -0.07981 1.17424 0.81404 0.71857 0.66680 0.87072 0.90532 0.90390 0.12348 0.18548 0.17146 1.17423 0.81409 0.71803 0.66371 0.86164 0.93114 0.88761 0.08625 0.24973 0.17258 1.17439 0.81367 0.73908 0.57103 0.85976 0.84110 0.84804 -0.02785 0.04714 0.00793 1.17423 0.81415 0.72100 0.62652 0.85711 0.91359 0.91571 0.08920 0.22907 0.21308 1.17426 0.81409 0.72207 0.65101 0.89477 0.91907 0.86237 0.14018 0.22831 0.13834 1.17420 0.81410 0.72339 0.65636 0.88840 0.91998 0.89477 0.06665 0.22312 0.14175 1.17439 0.81386 0.74818 0.38767 0.89134 0.77795 0.91131 -0.14237 0.18171 -0.25361 1.17419 0.81421 0.72163 0.71631 0.93141 0.87912 0.91717 0.23651 0.17654 0.25031 1.17426 0.81409 0.72096 0.65170 0.87329 0.88481 0.91624 0.08303 0.17043 0.23666 1.17437 0.81395 0.74285 0.58428 0.90212 0.77764 0.93658 0.16398 0.26965 0.13846 1.17421 0.81417 0.72209 0.73343 0.92492 0.89039 0.90971 0.25535 0.19784 0.22666 1.17421 0.81405 0.72236 0.67952 0.88760 0.88545 0.93095 0.18673 0.15283 0.27942 1.17424 0.81412 0.72312 0.63000 0.87889 0.92693 0.88084 0.14098 0.21402 0.11503 1.17439 0.81409 0.74470 0.50251 0.72094 0.93296 0.91485 -0.00106 0.18789 0.07756 1.17450 0.81361 0.75585 0.26797 0.81355 0.95618 0.79355 0.15877 -0.01222 0.18255 1.17430 0.81374 0.74337 0.27939 0.85120 0.95369 0.84480 0.18597 0.12264 0.19780 1.17440 0.81384 0.76223 0.14688 0.83984 0.95352 0.82934 0.13681 0.00364 0.15155 1.17449 0.81398 0.74247 0.55910 0.80571 0.97549 0.79266 0.22469 0.17049 0.23169 0.52016 0.22812 0.52452 0.21581 0.51960 0.27355 0.51808 0.24664 0.52063 0.28576 0.52354 0.24527 0.52121 0.25442 0.52103 0.25006 0.52066 0.24223 0.51395 0.23631 0.51713 0.23761 0.51842 0.25988 0.51669 0.25856 0.51762 0.24622 0.51659 0.23854 0.51445 0.26881 0.51840 0.26305 0.52044 0.26125 0.52217 0.25599 0.51775 0.25795 0.51624 0.25138 0.51717 0.25550 0.51618 0.23459 0.51759 0.27318 0.51958 0.28414 0.51660 0.24965 0.52291 0.22717 0.49738 0.16628 0.49948 0.17724 0.50166 0.21323 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 O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417672 -0.420697 -0.196513 0.317905 -0.178147 -0.098533 0.268196 -0.534010 -0.559017 0.125711 -0.553657 -0.544469 -0.502723 0.509552 -0.817396 -0.525468 -0.503881 -0.848767 -0.713138 -0.498178 -0.068825 0.095705 -0.166908 0.187955 -0.490785 0.251720 0.259667 0.206848 0.235283 0.193609 0.231185 0.224362 0.228913 0.237107 0.249747 0.245257 0.221699 0.224744 0.236151 0.244878 0.216744 0.218549 0.218314 0.221843 0.224304 0.232378 0.227329 0.249225 0.209233 0.196280 0.233750 0.249915 0.336343 0.323274 0.285112 0.00000 -9.93617 -9.92974 -9.92613 -9.91638 -9.91472 -9.90047 -9.89954 -9.89909 -9.89861 -9.89796 -9.89497 -9.89399 -9.89385 -9.89380 -9.89323 -9.89253 -9.89099 -9.89085 -9.88514 -9.88089 -0.93727 -0.91898 -0.79204 -0.77199 -0.73507 -0.72491 -0.71535 -0.69247 -0.68892 -0.67610 -0.65543 -0.64554 -0.62456 -0.61558 -0.60937 -0.56772 -0.56707 -0.55066 -0.54810 -0.52070 -0.51276 -0.50340 -0.48698 -0.47750 -0.46715 -0.44846 -0.44103 -0.43285 -0.42004 -0.41462 -0.41196 -0.39690 -0.39292 -0.39012 -0.38445 -0.37274 -0.36055 -0.35889 -0.35467 -0.35017 -0.34158 -0.33799 -0.33450 -0.33269 -0.33215 -0.32401 -0.31504 -0.31296 -0.31189 -0.30865 -0.30693 -0.30403 -0.29772 -0.29459 -0.28713 -0.28508 -0.27678 -0.27373 -0.26873 -0.26349 -0.24961 -0.24258 -0.23215 -0.22483 -0.21831 -0.21626 -0.19738 -0.06578 -0.05733 -0.01227 0.03605 0.04608 0.06424 0.07071 0.07824 0.08107 0.08605 0.08718 0.09049 0.09380 0.10084 0.10307 0.10771 0.10862 0.11549 0.12073 0.12334 0.12573 0.13017 0.13289 0.13418 0.13566 0.13759 0.14266 0.14790 0.15178 0.15239 0.15667 0.15853 0.16325 0.16763 0.16938 0.17328 0.17981 0.18191 0.18657 0.18785 0.19275 0.19856 0.20038 0.20394 0.20737 0.21086 0.21477 0.21698 0.22314 0.22795 0.22893 0.23533 0.23632 0.24204 0.24853 0.25170 0.25824 0.26031 0.26670 0.27109 0.27829 0.28582 0.29189 0.29760 0.30429 0.30659 0.30899 0.31387 0.31976 0.32037 0.33540 0.33994 0.34484 0.34942 0.35710 0.36095 0.36591 0.36993 0.37669 0.38446 0.38807 0.38983 0.40071 0.40342 0.40887 0.41865 0.42226 0.42495 0.42835 0.43719 0.44249 0.44787 0.45360 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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 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0.000003176 -0.000002116 0.000011217 0.000003093 0.000004805 0.000006296 0.000006450 -0.000000939 0.000019773 0.000010126 0.000000677 0.000010860 0.000002482 0.000002483 -0.000004877 -0.000010657 0.000000348 -0.000004853 -0.000009472 0.000005234 -0.000006547 -0.000011295 0.000009106 -0.000009324 -0.000009022 -0.000001111 -0.000009917 0.000006958 -0.000011141 -0.000006473 0.000001276 0.000008397 -0.000003629 0.000001581 -0.000001791 -0.000013580 0.000001285 0.000004246 0.000003067 -0.000001235 -0.000000059 0.000004692 -0.000003571 -0.000004326 0.000005122 -0.000002892 0.000002612 -0.000009131 -0.000003157 -0.000004371 -0.000007403 0.000011810 0.000000954 -0.000004230 -0.000000042 -0.000004317 -0.000002196 0.000003896 -0.000002645 -0.000006917 -0.000009722 0.000005228 -0.000000226 -0.000011744 0.000000293 0.000009283 0.000007085 -0.000004065 0.000009382 0.000001108 -0.000018614 -0.000010235 -0.000001304 -0.000019777 0.000000283 -0.000005683 0.000024016 0.000016455 -0.000012967 -0.000003967 0.000000118 -0.000007080 308.2448999999998 AuxInfo=1/0/N:25,18,15,24,23,17,13,20,9,11,22,16,8,12,19,14,21,5,6,3,7,4,10,2,1/CRV:1.2,4.2,5.2,6.3,11.2,16.3/rA:55OOCCCCCCCCCCCC3CCC3CCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s4;s7;s13s14;s7;s14;s16;s2s19s20;s10;s22;s23;s24;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s2;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000016187 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:25,18,15,24,23,17,13,20,9,11,22,16,8,12,19,14,21,5,6,3,7,4,10,2,1/CRV:1.2,4.2,5.2,6.3,11.2,16.3/rA:55OOCCCCCCCCCCCC3CCC3CCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s4;s7;s13s14;s7;s14;s16;s2s19s20;s10;s22;s23;s24;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s2;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31474.inp" -scrdir="/scratch/" chk=000016187-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 000016187 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000057 0.036100 0.009693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.678625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2255.6420669502 310 720 310 92 92 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 C23H30O2 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 0 308.2448999999998 AuxInfo=1/0/N:25,18,15,24,23,17,13,20,9,11,22,16,8,12,19,14,21,5,6,3,7,4,10,2,1/CRV:1.2,4.2,5.2,6.3,11.2,16.3/rA:55OOCCCCCCCCCCCC3CCC3CCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s4;s7;s13s14;s7;s14;s16;s2s19s20;s10;s22;s23;s24;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s2;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4007004 0.1123044 0.1042599 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= 22155 NPrTT= 111300 LenC2= 19156 LenP2D= 59814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.28D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 295 295 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1042.83822750846 -1043.02487372772 -0.186646219264 -1043.31969322382 -0.294819496093 -1043.32965779884 -0.009964575027 -1043.33622784505 -0.006570046208 -1043.33931540799 -0.003087562940 -1043.33982263306 -0.000507225070 -1043.33984123376 -0.000018600697 -1043.34038386257 -0.000542628814 -1043.34038935036 -0.000005487786 -1043.34038405630 0.000005294060 -1043.34039547744 -0.000011421136 -1043.34039576383 -0.000000286395 -1043.34039578712 -0.000000023293 -1043.34039578980 -0.000000002681 -1043.34039579001 -0.000000000200 -1043.34039579004 -0.000000000035 -1043.34039579008 -0.000000000044 -1043.34039579 18 1.037725292796e+03 -6.937213391831e+03 2.600505636294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 402653184 MDV= 402455035 LenX= 402455035 LenY= 402358494 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= 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= 402652320 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. 165 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.50D+02 1.06D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.86D+02 3.48D+00. 165 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 9.82D-01 1.06D-01. 165 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 3.02D-04 1.71D-03. 84 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.49D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 2.96D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.50D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 749 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.835 -25.021 271.428 -10.960 5.805 207.044 387.673 -64.030 586.155 -31.237 35.042 369.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14412.400S 2017-04-21T16:57:32.000+02:00 -18.76886 -18.75179 -9.98495 -9.94385 -9.94082 -9.93617 -9.92974 -9.92613 -9.91638 -9.91472 -9.90047 -9.89955 -9.89909 -9.89862 -9.89797 -9.89496 -9.89400 -9.89385 -9.89381 -9.89323 -9.89252 -9.89098 -9.89085 -9.88514 -9.88088 -0.93726 -0.91898 -0.79204 -0.77199 -0.73507 -0.72491 -0.71535 -0.69247 -0.68892 -0.67611 -0.65543 -0.64554 -0.62456 -0.61558 -0.60937 -0.56772 -0.56707 -0.55066 -0.54810 -0.52070 -0.51276 -0.50340 -0.48698 -0.47750 -0.46714 -0.44846 -0.44102 -0.43285 -0.42005 -0.41463 -0.41196 -0.39690 -0.39293 -0.39012 -0.38445 -0.37274 -0.36056 -0.35889 -0.35467 -0.35017 -0.34158 -0.33799 -0.33449 -0.33269 -0.33215 -0.32401 -0.31504 -0.31296 -0.31189 -0.30865 -0.30693 -0.30403 -0.29772 -0.29459 -0.28713 -0.28508 -0.27678 -0.27373 -0.26873 -0.26349 -0.24962 -0.24258 -0.23215 -0.22483 -0.21831 -0.21626 -0.19738 -0.06578 -0.05733 -0.01226 0.03606 0.04608 0.06424 0.07071 0.07824 0.08107 0.08605 0.08718 0.09049 0.09379 0.10084 0.10307 0.10770 0.10861 0.11549 0.12073 0.12334 0.12573 0.13018 0.13288 0.13418 0.13566 0.13759 0.14266 0.14790 0.15178 0.15239 0.15667 0.15853 0.16325 0.16763 0.16937 0.17328 0.17981 0.18191 0.18656 0.18785 0.19275 0.19855 0.20038 0.20394 0.20737 0.21086 0.21477 0.21698 0.22314 0.22795 0.22893 0.23533 0.23632 0.24204 0.24853 0.25170 0.25824 0.26031 0.26669 0.27108 0.27828 0.28582 0.29189 0.29760 0.30429 0.30659 0.30899 0.31387 0.31975 0.32037 0.33540 0.33994 0.34484 0.34942 0.35710 0.36094 0.36591 0.36993 0.37669 0.38446 0.38807 0.38983 0.40071 0.40342 0.40887 0.41865 0.42226 0.42495 0.42835 0.43719 0.44249 0.44787 0.45359 0.45536 0.46672 0.47477 0.48773 0.48962 0.49831 0.50233 0.50762 0.51112 0.52470 0.52695 0.53648 0.54829 0.55446 0.56289 0.56874 0.57511 0.58137 0.58530 0.60074 0.60568 0.62340 0.62556 0.63508 0.64596 0.65306 0.65548 0.68178 0.70194 0.71119 0.72080 0.72679 0.74554 0.75590 0.78488 0.79197 0.81057 0.82165 0.82791 0.85042 0.85881 0.86777 0.88513 0.88957 0.90194 0.90690 0.91708 0.93137 0.93588 0.95038 0.95386 0.96486 0.96840 0.97432 0.98978 1.00549 1.01492 1.02088 1.02742 1.03891 1.04597 1.05249 1.07549 1.08010 1.09130 1.09939 1.11084 1.11417 1.12052 1.13971 1.14375 1.16145 1.16547 1.17057 1.17625 1.18367 1.18881 1.20642 1.23427 1.24310 1.24325 1.26449 1.27464 1.29566 1.30014 1.31971 1.32491 1.33135 1.36245 1.37743 1.40580 1.44972 1.45045 1.47115 1.49690 1.54622 1.63257 1.65584 1.77902 1.82319 22.32188 22.42031 22.52164 22.54615 22.56889 22.60369 22.61258 22.61593 22.63276 22.64752 22.65863 22.66026 22.68040 22.69256 22.70752 22.71237 22.72380 22.74390 22.75335 22.75848 22.78069 22.80019 22.85148 41.53505 41.58068 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 O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.437726 -0.434660 -0.179231 0.354465 -0.171817 -0.089977 0.258087 -0.526105 -0.543515 0.094575 -0.527958 -0.519549 -0.497719 0.501480 -0.800994 -0.505234 -0.481664 -0.830035 -0.681596 -0.467740 -0.066757 0.066463 -0.154475 0.161770 -0.468827 0.234336 0.248524 0.199131 0.225525 0.197082 0.226340 0.217395 0.222111 0.225929 0.252974 0.238837 0.219945 0.216079 0.221762 0.235644 0.226289 0.210606 0.213304 0.211312 0.219324 0.227957 0.223877 0.242279 0.197396 0.188833 0.227591 0.234908 0.338478 0.319966 0.285005 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 O O C C C C C C C C C C C C C C C C C C C C C C C -0.099248 -0.114694 0.055105 0.354465 0.076707 0.109154 0.258087 -0.103498 -0.099781 0.094575 -0.079919 -0.027738 -0.061695 0.501480 -0.117299 -0.081325 -0.270352 -0.158876 -0.241921 -0.051316 0.168152 0.066463 -0.154475 0.161770 -0.183822 0.00000 -1.47633903e-02 -3.07793849e-01 -5.17521616e-01 2.79834821e+02 -2.50205070e+01 2.71428404e+02 -1.09595338e+01 5.80518124e+00 2.07044260e+02 -3.4108 -0.0005 -0.0004 -0.0002 6.1751 13.5015 23.3760 39.4268 50.7663 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 23.3391 38.6086 50.6005 62.6598 89.7141 96.4793 113.5334 123.0555 166.5003 178.1464 189.5463 205.9513 216.5490 223.0644 232.9335 244.0645 256.3348 272.7800 275.5967 289.4832 292.1141 292.7101 303.9992 309.7608 332.2738 346.2430 355.8036 396.6198 399.4690 409.6396 417.0752 442.6427 451.3951 454.1875 476.9683 488.3323 499.9234 509.1908 525.6932 564.5495 575.4149 587.2875 604.8471 609.1924 626.0784 633.7836 666.9170 699.2015 729.3173 746.6753 795.2663 800.9388 830.3118 836.3767 837.4040 854.3975 881.1315 889.9016 912.9279 925.5704 936.9580 949.3982 962.2272 967.4601 978.3214 988.4341 996.1700 1004.8589 1011.2128 1019.0538 1023.4496 1031.4448 1057.0243 1073.0748 1077.8168 1095.9155 1113.7512 1121.6415 1124.7456 1125.9953 1137.9944 1142.1601 1151.3824 1167.7733 1176.1616 1184.4199 1193.4883 1196.5578 1210.8329 1223.5225 1229.2308 1246.2765 1250.6034 1269.4608 1272.0394 1273.5367 1276.1274 1296.4111 1301.2612 1303.7308 1309.0615 1323.2649 1327.3966 1330.4355 1332.9818 1341.8703 1344.8360 1346.6790 1354.3576 1359.3395 1366.1603 1375.5407 1388.2791 1397.3124 1453.6019 1456.7643 1458.1644 1458.8493 1466.5867 1468.0191 1471.9778 1474.8792 1480.4834 1487.9445 1490.7423 1494.9594 1682.8741 2071.6535 2263.3801 2916.5887 2922.6404 2929.6852 2933.5693 2962.6072 2964.0852 2967.0844 2973.7436 2981.5842 2990.3325 2994.1712 2998.9506 3001.8221 3019.6930 3028.5940 3029.8098 3034.4280 3042.9324 3045.2324 3055.3245 3057.6095 3072.6594 3079.4670 3083.5954 3090.2979 3092.4531 3096.6597 3429.7044 3539.1670 3541.2526 5.8331 4.0163 4.7873 3.0849 2.3421 2.3523 4.4760 2.8376 3.0305 2.0124 1.8676 2.3051 3.1281 3.0455 3.5769 1.6931 2.8233 2.4291 1.9321 2.0441 1.2927 2.6135 2.1936 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