Gaussian 09 GINC-KIMIK2022 CBGUSER 000172941 EM64L-G09RevD.01 12-Sep-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 220.1812999999999 0 1 AuxInfo=1/0/N:18,11,12,10,17,16,15,8,14,7,6,13,5,4,3,2,9,1/E:(2,3)/rA:48OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5s7;s1s4;s2;s3;s3;s9;s9;s13;s14;s15s16;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1129.inp" -scrdir="/scratch/" chk=000172941.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000172941 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 9 43 3 4 7 10 5 11 12 6 9 19 6 8 20 21 22 8 23 24 25 26 13 14 27 28 29 30 31 32 33 34 35 15 18 36 16 37 38 17 39 40 17 41 42 44 45 46 47 48 1.4366 0.9711 1.5645 1.5663 1.553 1.5182 1.5504 1.5433 1.5425 1.5463 1.532 1.0962 1.5471 1.5458 1.0926 1.0961 1.0928 1.5378 1.0869 1.0985 1.0951 1.0946 1.5525 1.5391 1.0985 1.0922 1.0845 1.0958 1.0913 1.0966 1.0965 1.0913 1.0959 1.5423 1.5337 1.0904 1.5293 1.0955 1.0974 1.5268 1.0968 1.0978 1.5243 1.0969 1.0962 1.0955 1.0963 1.0959 1.085 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 7 2 2 2 5 5 11 2 2 2 6 6 9 3 3 3 6 6 8 4 4 4 5 5 21 2 2 2 8 8 23 5 5 5 7 7 25 1 1 1 4 4 13 2 2 2 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 9 9 9 15 15 18 9 9 9 16 16 37 13 13 13 17 17 39 14 14 14 17 17 41 15 15 15 16 16 44 13 13 13 46 46 47 1 2 2 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 4 7 10 7 10 10 5 11 12 11 12 12 6 9 19 9 19 19 6 8 20 8 20 20 5 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 4 13 14 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 18 36 18 36 36 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 16 44 45 44 45 45 46 47 48 47 48 48 109.6247 102.1796 102.1911 116.2783 108.734 113.5397 112.7971 91.4575 115.6304 115.9063 113.9499 114.0686 105.8091 102.3892 117.0618 109.401 112.7503 107.0744 107.713 103.8064 103.4632 115.6443 106.4091 113.1858 113.2666 102.971 110.2126 115.9927 110.6119 110.6618 106.4205 102.8779 118.2839 109.2748 115.9101 108.4056 101.8297 102.9359 111.5375 112.3382 110.8935 112.0055 107.197 106.6991 108.0283 107.0133 112.9443 110.0296 111.7987 108.4181 112.2333 116.8126 104.2135 102.8836 111.0305 110.7852 115.1136 110.0915 106.8502 107.4043 106.2179 110.2539 115.0333 110.557 106.2217 107.6055 106.8159 110.623 113.7592 108.937 110.4904 102.1855 110.2183 112.4754 111.9643 109.8385 106.8893 108.781 106.6593 112.8344 110.0841 109.306 109.4418 108.7219 106.2283 112.0513 109.6738 109.5073 109.3805 109.4935 106.5826 111.6855 110.4686 109.2624 109.7098 109.2674 106.293 109.7482 115.848 111.3075 107.4701 106.7522 105.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 7 7 7 2 2 2 11 11 11 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 5 5 5 11 11 11 2 2 2 9 9 9 19 19 19 2 2 2 6 6 6 19 19 19 3 3 3 8 8 8 20 20 20 3 3 3 6 6 6 20 20 20 2 2 2 23 23 23 24 24 24 1 1 1 4 4 4 14 14 14 1 1 1 4 4 4 13 13 13 9 9 9 18 18 18 36 36 36 9 9 9 15 15 15 36 36 36 9 9 9 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 13 14 5 11 12 5 11 12 5 11 12 6 9 19 6 9 19 6 9 19 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 6 8 20 6 8 20 6 8 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 21 22 5 21 22 5 21 22 1 13 14 1 13 14 1 13 14 4 21 22 4 21 22 4 21 22 7 25 26 7 25 26 7 25 26 5 25 26 5 25 26 5 25 26 15 18 36 15 18 36 15 18 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 46 47 48 46 47 48 46 47 48 17 41 42 17 41 42 17 41 42 16 44 45 16 44 45 16 44 45 15 44 45 15 44 45 15 44 45 -83.5623 154.7254 34.1961 -56.3467 -173.9012 61.4216 56.1594 -61.3951 173.9277 179.4423 61.8877 -62.7895 37.9557 161.7931 -75.3771 -69.5813 54.2562 177.0859 163.9754 -72.1871 50.6426 -37.6061 -166.8056 77.4226 69.923 -59.2765 -175.0484 -163.2067 67.5938 -48.178 -50.3723 64.1912 -165.9431 -168.5203 -53.9568 75.9089 67.2083 -178.2282 -48.3625 55.5404 -55.4339 -179.8695 174.538 63.5636 -60.872 -63.8016 -174.7759 60.7884 -71.0273 50.3273 170.3198 -175.1485 -53.794 66.1985 58.7255 -179.9199 -59.9274 -172.5833 -52.5194 68.5546 -68.229 51.8349 172.909 57.8245 177.8884 -61.0376 -2.2247 -120.2437 118.7823 -128.8951 113.0859 -7.8881 112.8151 -5.2039 -126.1778 -62.0003 56.546 -177.7543 56.3909 174.9373 -59.3631 174.306 -67.1476 58.552 -34.7399 82.9982 -159.3166 74.0619 -168.2 -50.5148 -160.9018 -43.1637 74.5214 35.0306 -83.9188 155.6961 -74.014 167.0366 46.6515 160.9992 42.0499 -78.3353 1.8296 121.2267 -119.0635 132.4806 -108.1223 11.5875 -113.8253 5.5718 125.2815 -65.0126 169.9357 46.5522 177.2175 52.1658 -71.2177 52.4756 -72.5761 164.0404 65.0519 -55.3366 -173.6388 -179.3924 60.2192 -58.0831 -53.0443 -173.4328 68.265 -53.684 -176.2651 67.4155 73.1993 -49.3817 -165.7012 -169.5335 67.8855 -48.434 -167.7803 -45.8865 74.2673 67.0973 -171.009 -50.8552 -45.0976 76.7962 -163.05 53.4335 -68.2383 175.1329 176.7066 55.0347 -61.594 -68.4778 169.8504 53.2216 54.5062 -67.8941 175.5127 177.4459 55.0456 -61.5476 -66.9248 170.6748 54.0816 -53.6424 69.1916 -174.6459 68.1975 -168.9685 -52.806 -175.3497 -52.5157 63.6468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 13445 LenP2D= 44144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00234 0.00249 0.00270 0.00393 0.00486 0.00506 0.00616 0.00750 0.01011 0.01429 0.02090 0.02135 0.02222 0.02625 0.02993 0.03370 0.03459 0.03671 0.03759 0.03878 0.04058 0.04139 0.04242 0.04355 0.04467 0.04661 0.04811 0.04922 0.04953 0.04979 0.05074 0.05099 0.05137 0.05148 0.05247 0.05279 0.05456 0.05519 0.05530 0.05569 0.05657 0.05666 0.05720 0.05807 0.05837 0.06223 0.06536 0.06797 0.06876 0.06886 0.07123 0.07458 0.07750 0.08018 0.08038 0.08159 0.08277 0.08355 0.08476 0.09020 0.09207 0.09564 0.09660 0.10471 0.11853 0.12078 0.12306 0.13053 0.14697 0.15602 0.15810 0.15956 0.15981 0.15999 0.16001 0.16002 0.16011 0.16023 0.16048 0.16059 0.16174 0.16390 0.16923 0.17699 0.18416 0.20558 0.20702 0.22763 0.24214 0.25572 0.25850 0.26043 0.27070 0.27582 0.27664 0.27787 0.28218 0.28594 0.28915 0.29154 0.29195 0.29511 0.29782 0.30236 0.30997 0.33597 0.33745 0.33848 0.33949 0.34002 0.34021 0.34056 0.34065 0.34067 0.34088 0.34110 0.34122 0.34146 0.34156 0.34172 0.34196 0.34211 0.34265 0.34272 0.34403 0.34501 0.34535 0.34633 0.34656 0.34768 0.34943 0.35063 0.35496 0.36108 0.37516 0.39604 0.53004 RFO step: Lambda=-3.19216511D-07. 1 2 0.00100168 0.00000082 0.00000076 0.00000015 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 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 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 2.82506 1.87333 3.02683 3.00495 2.95785 2.90085 2.95760 2.92802 2.93036 2.99245 2.97373 2.09404 2.93456 2.94546 2.08714 2.08727 2.09580 2.96950 2.07873 2.08957 2.08761 2.09176 2.95582 2.95331 2.09097 2.09063 2.08457 2.09100 2.08226 2.09178 2.09156 2.08297 2.09136 2.94386 2.92738 2.09259 2.92404 2.09257 2.09515 2.92304 2.09463 2.08795 2.92145 2.09232 2.09358 2.09523 2.09258 2.09011 2.08164 2.08701 1.88391 1.75495 1.76536 1.98261 1.89951 2.05023 1.97841 1.62657 1.99389 2.00833 1.98495 1.99108 1.85836 1.78073 2.14320 1.85949 1.96323 1.88515 1.81970 1.78553 1.79409 2.01249 1.87497 1.98464 1.99042 1.82115 1.94371 1.97580 1.95553 1.92034 1.84993 1.81377 1.94235 1.92132 1.96229 1.94361 1.88088 1.79924 1.94413 1.94340 1.95159 1.96372 1.86373 1.94210 1.80156 1.88195 2.01681 1.90191 1.91381 1.91767 1.95509 1.96248 1.87647 1.86841 1.87963 1.93280 1.98287 1.91646 1.87884 1.87132 1.87734 1.91873 1.98955 1.92803 1.87289 1.87104 1.87902 1.92013 1.98413 1.86302 1.92931 1.87020 1.89221 1.96564 1.91173 1.90131 1.91035 1.91611 1.85542 1.96679 1.89913 1.89389 1.92332 1.90055 1.87791 1.94999 1.89875 1.91212 1.89934 1.92987 1.87181 1.92979 1.92482 1.91621 1.91395 1.92010 1.85771 1.91049 1.96489 1.95734 1.87725 1.87142 1.87840 -0.92707 -3.10074 1.15776 -0.99284 -3.04970 1.07550 0.95847 -1.09839 3.02681 3.08431 1.02744 -1.13054 0.65075 2.86814 -1.32401 -1.19481 1.02259 3.11361 2.81079 -1.25500 0.83602 -0.61611 -2.73199 1.46699 1.22227 -0.89360 -2.97781 -2.74487 1.42243 -0.66177 -0.98230 1.10213 -3.06136 -3.02243 -0.93800 1.18169 1.02018 3.10462 -1.05888 0.97698 -0.96623 3.14024 3.04131 1.09809 -1.07862 -1.10564 -3.04885 1.05762 -1.29964 0.81725 2.92026 -3.13835 -1.02146 1.08156 0.93704 3.05393 -1.12624 -3.10646 -1.00299 1.11531 -1.25556 0.84791 2.96621 0.94856 3.05203 -1.11286 -0.03936 -2.15236 2.04839 -2.36830 1.80189 -0.28055 1.91623 -0.19677 -2.27921 -1.09824 0.94857 3.11204 1.03708 3.08389 -1.03582 3.07519 -1.16118 1.00229 -0.60554 1.49958 -2.73034 1.27625 -2.90181 -0.84854 -2.78729 -0.68218 1.37110 0.62099 -1.47441 2.73039 -1.25482 2.93297 0.85458 2.81211 0.71671 -1.36167 0.00942 2.09968 -2.08607 2.11190 -2.08102 0.01641 -2.05841 0.03185 2.12928 -1.02745 3.08142 0.99604 3.13168 0.95736 -1.12802 0.97444 -1.19988 2.99793 0.97647 -1.15377 3.10666 3.08662 0.95638 -1.06637 -0.97331 -3.10355 1.15688 -0.99923 -3.13781 1.10686 1.20635 -0.93223 -2.97075 -3.01820 1.12641 -0.91210 -3.12140 -1.03451 1.08700 0.99241 3.07931 -1.08237 -1.05270 1.03419 -3.12749 0.95789 -1.13935 3.10268 3.08891 0.99167 -1.04949 -1.16391 3.02203 0.98087 0.96930 -1.15048 3.09108 3.09424 0.97446 -1.06717 -1.13297 3.03043 0.98880 -0.93211 1.19408 -3.05159 1.16479 -2.99220 -0.95469 -3.06675 -0.94056 1.09696 0.00007 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00011 -0.00004 0.00003 0.00011 0.00001 0.00003 -0.00001 -0.00007 0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00002 0.00001 -0.00002 0.00006 0.00004 0.00004 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00000 0.00002 0.00002 0.00002 0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00001 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0.00009 0.00010 -0.00001 0.00004 0.00004 0.00006 0.00004 0.00001 0.00005 0.00004 0.00011 0.00005 0.00000 -0.00005 0.00004 0.00012 0.00004 0.00000 0.00011 -0.00001 0.00006 0.00006 0.00009 0.00011 0.00006 0.00005 -0.00004 0.00027 -0.00027 -0.00014 -0.00006 0.00001 0.00015 0.00000 -0.00038 0.00018 0.00001 0.00029 -0.00007 -0.00003 0.00003 0.00010 0.00002 0.00002 -0.00013 0.00037 -0.00016 0.00011 -0.00019 -0.00002 -0.00009 0.00001 0.00017 0.00022 -0.00041 0.00004 -0.00004 0.00005 -0.00010 0.00009 -0.00024 0.00005 0.00015 -0.00009 -0.00032 0.00025 0.00021 -0.00007 0.00001 0.00007 -0.00025 0.00020 0.00000 0.00005 -0.00007 0.00004 -0.00012 0.00013 0.00003 -0.00007 0.00000 0.00001 -0.00012 0.00009 0.00001 0.00000 0.00001 -0.00009 0.00018 0.00006 0.00000 -0.00006 -0.00011 0.00009 0.00000 -0.00011 0.00003 0.00015 -0.00017 0.00007 0.00002 -0.00008 0.00017 -0.00023 0.00004 0.00010 0.00005 0.00002 -0.00020 -0.00003 0.00007 -0.00011 0.00012 0.00011 -0.00003 -0.00011 0.00001 0.00016 0.00001 -0.00017 0.00004 0.00002 -0.00007 -0.00007 0.00000 0.00015 0.00004 -0.00015 0.00002 0.00157 0.00169 0.00180 0.00030 0.00040 0.00068 0.00023 0.00033 0.00062 0.00018 0.00028 0.00056 0.00019 0.00022 0.00015 0.00040 0.00042 0.00036 0.00023 0.00025 0.00018 -0.00005 0.00026 0.00008 0.00011 0.00043 0.00025 0.00021 0.00052 0.00034 -0.00125 -0.00127 -0.00127 -0.00151 -0.00153 -0.00153 -0.00158 -0.00160 -0.00160 -0.00060 -0.00046 -0.00030 -0.00103 -0.00089 -0.00073 -0.00089 -0.00075 -0.00059 0.00084 0.00077 0.00077 0.00105 0.00099 0.00099 0.00073 0.00066 0.00067 0.00234 0.00241 0.00243 0.00262 0.00268 0.00271 0.00278 0.00284 0.00287 -0.00046 -0.00006 -0.00029 -0.00049 -0.00009 -0.00032 -0.00036 0.00004 -0.00018 0.00075 0.00048 0.00043 0.00076 0.00049 0.00044 0.00071 0.00045 0.00039 0.00063 0.00062 0.00034 0.00054 0.00053 0.00025 0.00026 0.00025 -0.00004 0.00029 0.00025 0.00028 0.00001 -0.00002 0.00001 0.00026 0.00022 0.00025 -0.00016 -0.00048 -0.00036 -0.00038 -0.00071 -0.00059 -0.00032 -0.00065 -0.00053 -0.00015 -0.00027 0.00001 -0.00007 -0.00019 0.00010 -0.00007 -0.00019 0.00009 -0.00039 -0.00067 -0.00069 -0.00015 -0.00044 -0.00045 -0.00017 -0.00045 -0.00047 0.00029 0.00044 0.00033 0.00038 0.00054 0.00042 0.00029 0.00044 0.00033 0.00160 0.00161 0.00175 0.00145 0.00145 0.00159 0.00135 0.00135 0.00149 0.00006 0.00008 -0.00007 0.00026 0.00028 0.00013 0.00028 0.00030 0.00015 -0.00034 -0.00051 -0.00032 -0.00036 -0.00052 -0.00034 -0.00041 -0.00057 -0.00039 0.00019 0.00033 0.00029 0.00026 0.00040 0.00035 0.00019 0.00034 0.00029 2.82526 1.87334 3.02690 3.00484 2.95810 2.90094 2.95788 2.92793 2.93040 2.99272 2.97386 2.09414 2.93452 2.94534 2.08721 2.08727 2.09578 2.96982 2.07883 2.08953 2.08766 2.09180 2.95579 2.95357 2.09106 2.09074 2.08456 2.09104 2.08230 2.09184 2.09160 2.08297 2.09141 2.94390 2.92749 2.09264 2.92404 2.09252 2.09519 2.92316 2.09467 2.08796 2.92157 2.09232 2.09364 2.09529 2.09267 2.09023 2.08170 2.08707 1.88386 1.75521 1.76509 1.98247 1.89945 2.05025 1.97856 1.62656 1.99351 2.00850 1.98496 1.99137 1.85829 1.78070 2.14323 1.85959 1.96326 1.88517 1.81958 1.78590 1.79393 2.01260 1.87477 1.98462 1.99033 1.82117 1.94388 1.97602 1.95512 1.92038 1.84988 1.81382 1.94224 1.92142 1.96205 1.94367 1.88103 1.79915 1.94381 1.94364 1.95180 1.96365 1.86375 1.94218 1.80132 1.88215 2.01681 1.90196 1.91374 1.91770 1.95496 1.96261 1.87650 1.86834 1.87962 1.93281 1.98275 1.91656 1.87884 1.87132 1.87735 1.91864 1.98972 1.92809 1.87289 1.87097 1.87891 1.92022 1.98413 1.86291 1.92935 1.87035 1.89204 1.96571 1.91175 1.90123 1.91053 1.91589 1.85546 1.96688 1.89917 1.89391 1.92312 1.90052 1.87797 1.94988 1.89887 1.91223 1.89931 1.92976 1.87182 1.92996 1.92483 1.91603 1.91399 1.92012 1.85764 1.91042 1.96489 1.95749 1.87729 1.87127 1.87842 -0.92550 -3.09905 1.15956 -0.99254 -3.04930 1.07618 0.95871 -1.09806 3.02743 3.08448 1.02772 -1.12998 0.65095 2.86836 -1.32386 -1.19441 1.02301 3.11397 2.81102 -1.25475 0.83621 -0.61616 -2.73172 1.46707 1.22238 -0.89318 -2.97756 -2.74467 1.42296 -0.66143 -0.98355 1.10086 -3.06263 -3.02394 -0.93953 1.18016 1.01860 3.10302 -1.06048 0.97638 -0.96670 3.13994 3.04028 1.09720 -1.07935 -1.10653 -3.04961 1.05703 -1.29881 0.81802 2.92104 -3.13729 -1.02047 1.08255 0.93777 3.05459 -1.12558 -3.10412 -1.00058 1.11774 -1.25294 0.85060 2.96892 0.95134 3.05487 -1.10999 -0.03982 -2.15242 2.04810 -2.36879 1.80179 -0.28087 1.91587 -0.19673 -2.27939 -1.09749 0.94905 3.11247 1.03784 3.08438 -1.03538 3.07590 -1.16074 1.00268 -0.60491 1.50020 -2.73000 1.27680 -2.90128 -0.84829 -2.78704 -0.68193 1.37106 0.62128 -1.47415 2.73067 -1.25481 2.93294 0.85458 2.81237 0.71693 -1.36142 0.00926 2.09920 -2.08643 2.11152 -2.08173 0.01582 -2.05874 0.03120 2.12875 -1.02759 3.08115 0.99606 3.13161 0.95717 -1.12792 0.97436 -1.20008 2.99801 0.97608 -1.15444 3.10598 3.08647 0.95595 -1.06682 -0.97348 -3.10400 1.15642 -0.99894 -3.13737 1.10719 1.20673 -0.93169 -2.97032 -3.01791 1.12686 -0.91177 -3.11980 -1.03290 1.08874 0.99386 3.08076 -1.08078 -1.05135 1.03554 -3.12600 0.95795 -1.13927 3.10261 3.08917 0.99195 -1.04936 -1.16364 3.02233 0.98102 0.96896 -1.15098 3.09075 3.09389 0.97394 -1.06751 -1.13338 3.02986 0.98841 -0.93192 1.19442 -3.05130 1.16505 -2.99180 -0.95433 -3.06656 -0.94022 1.09725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.007062 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.380746e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 9 43 3 4 7 10 5 11 12 6 9 19 6 8 20 21 22 8 23 24 25 26 13 14 27 28 29 30 31 32 33 34 35 15 18 36 16 37 38 17 39 40 17 41 42 44 45 46 47 48 1.495 0.9913 1.6017 1.5901 1.5652 1.5351 1.5651 1.5494 1.5507 1.5835 1.5736 1.1081 1.5529 1.5587 1.1045 1.1045 1.109 1.5714 1.1 1.1058 1.1047 1.1069 1.5642 1.5628 1.1065 1.1063 1.1031 1.1065 1.1019 1.1069 1.1068 1.1023 1.1067 1.5578 1.5491 1.1074 1.5473 1.1073 1.1087 1.5468 1.1084 1.1049 1.546 1.1072 1.1079 1.1088 1.1073 1.106 1.1016 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 4 4 7 2 2 2 5 5 11 2 2 2 6 6 9 3 3 3 6 6 8 4 4 4 5 5 21 2 2 2 8 8 23 5 5 5 7 7 25 1 1 1 4 4 13 2 2 2 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 9 9 9 15 15 18 9 9 9 16 16 37 13 13 13 17 17 39 14 14 14 17 17 41 15 15 15 16 16 44 13 13 13 46 46 47 1 2 2 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 4 7 10 7 10 10 5 11 12 11 12 12 6 9 19 9 19 19 6 8 20 8 20 20 5 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 4 13 14 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 18 36 18 36 36 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 16 44 45 44 45 45 46 47 48 47 48 48 107.9399 100.5511 101.1476 113.5951 108.834 117.4696 113.3545 93.1955 114.2413 115.0688 113.7291 114.0803 106.4762 102.0281 122.7966 106.5409 112.485 108.0112 104.2614 102.3034 102.7936 115.3071 107.4276 113.7116 114.0427 104.3444 111.3663 113.205 112.0439 110.0272 105.9929 103.9212 111.2883 110.0838 112.4309 111.3608 107.7665 103.0889 111.3902 111.3485 111.8178 112.5127 106.7841 111.2742 103.2219 107.828 115.5548 108.9715 109.6532 109.8741 112.0181 112.4417 107.5137 107.0521 107.6947 110.7414 113.6101 109.8053 107.6495 107.2188 107.5636 109.9351 113.9926 110.4681 107.3087 107.2025 107.6598 110.0151 113.6822 106.7431 110.5414 107.1544 108.4154 112.6227 109.534 108.9373 109.4551 109.7852 106.3078 112.6885 108.812 108.5118 110.1979 108.8933 107.596 111.726 108.7902 109.5561 108.8241 110.5735 107.2466 110.569 110.2841 109.7905 109.6612 110.0134 106.4388 109.4632 112.5799 112.1474 107.5586 107.2245 107.6244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 7 7 7 2 2 2 11 11 11 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 5 5 5 11 11 11 2 2 2 9 9 9 19 19 19 2 2 2 6 6 6 19 19 19 3 3 3 8 8 8 20 20 20 3 3 3 6 6 6 20 20 20 2 2 2 23 23 23 24 24 24 1 1 1 4 4 4 14 14 14 1 1 1 4 4 4 13 13 13 9 9 9 18 18 18 36 36 36 9 9 9 15 15 15 36 36 36 9 9 9 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 13 14 5 11 12 5 11 12 5 11 12 6 9 19 6 9 19 6 9 19 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 6 8 20 6 8 20 6 8 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 21 22 5 21 22 5 21 22 1 13 14 1 13 14 1 13 14 4 21 22 4 21 22 4 21 22 7 25 26 7 25 26 7 25 26 5 25 26 5 25 26 5 25 26 15 18 36 15 18 36 15 18 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 46 47 48 46 47 48 46 47 48 17 41 42 17 41 42 17 41 42 16 44 45 16 44 45 16 44 45 15 44 45 15 44 45 15 44 -53.1173 -177.6591 66.3345 -56.8854 -174.735 61.6217 54.9165 -62.9332 173.4236 176.7178 58.8681 -64.7752 37.2854 164.3326 -75.8602 -68.4573 58.5898 178.397 161.0464 -71.9065 47.9007 -35.3005 -156.5313 84.0523 70.0311 -51.1997 -170.6161 -157.2697 81.4995 -37.9169 -56.2818 63.1476 -175.4032 -173.1726 -53.7433 67.706 58.4522 177.8815 -60.6692 55.9769 -55.3611 179.9226 174.2541 62.916 -61.8003 -63.3484 -174.6865 60.5972 -74.464 46.8247 167.3188 -179.814 -58.5252 61.9688 53.6883 174.977 -64.5289 -177.9871 -57.4672 63.9024 -71.9382 48.5818 169.9513 54.3483 174.8683 -63.7622 -2.255 -123.3212 117.3639 -135.6933 103.2405 -16.0744 109.7919 -11.2743 -130.5892 -62.9245 54.3491 178.3069 59.4205 176.694 -59.3482 176.1956 -66.5309 57.4269 -34.6951 85.9193 -156.4367 73.1239 -166.2616 -48.6177 -159.7002 -39.0858 78.5582 35.5802 -84.4773 156.4399 -71.8959 168.0466 48.9637 161.1222 41.0647 -78.0182 0.5397 120.3028 -119.5229 121.003 -119.2339 0.9403 -117.9385 1.8247 121.9989 -58.8684 176.5523 57.069 179.4318 54.8525 -64.6308 55.8311 -68.7482 171.7685 55.9477 -66.1063 177.9987 176.8506 54.7966 -61.0984 -55.7665 -177.8204 66.2846 -57.2517 -179.7831 63.4185 69.1186 -53.4128 -170.2112 -172.9298 64.5387 -52.2596 -178.8431 -59.273 62.2804 56.8612 176.4313 -62.0153 -60.3154 59.2547 -179.1919 54.8833 -65.28 177.7703 176.9817 56.8184 -60.1312 -66.6874 173.1493 56.1996 55.5369 -65.9175 177.1056 177.287 55.8326 -61.1443 -64.9146 173.631 56.6541 -53.406 68.4158 -174.843 66.7375 -171.4407 -54.6995 -175.7119 -53.8901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,11,12,10,17,16,15,8,14,7,6,13,5,4,3,2,9,1/E:(2,3)/rA:48OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5s7;s1s4;s2;s3;s3;s9;s9;s13;s14;s15s16;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016405 0.000000 4.184466 1.564544 0.000000 2.382405 1.566276 2.436189 0.000000 3.603621 2.230444 1.550384 2.420371 0.000000 2.867130 2.425563 2.437598 1.546256 1.547064 0.000000 2.645798 1.552964 2.426038 2.535222 2.412120 2.939155 0.000000 3.085463 2.416793 2.430841 2.945288 1.545760 2.476669 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3.752982 3.163739 1.781667 1.783225 0.000000 2.552564 3.051618 4.634046 2.900640 4.938144 4.323078 3.345588 4.635088 2.161194 2.895835 5.594300 5.353113 1.107352 3.490278 2.161169 3.965584 3.508411 2.170198 3.314715 6.033170 5.081458 4.543567 2.737367 3.870204 5.528711 4.822437 3.764880 3.399935 2.095742 5.751054 5.546738 6.603974 6.422137 5.224812 5.383922 0.000000 2.761734 4.278587 4.843379 2.736692 4.136793 2.609472 4.752464 4.661541 2.196794 5.332420 6.347837 5.058888 3.518330 1.107339 3.962505 2.182159 3.512802 4.165276 2.968571 4.720304 2.628152 2.236600 4.513834 5.846529 5.733192 4.349570 6.316229 5.450918 5.431293 6.963690 6.667558 6.835982 5.765782 4.285873 5.742134 4.326325 0.000000 3.431366 4.295115 5.045639 2.780513 4.881088 3.416756 5.194125 5.532690 2.190042 4.883428 6.562943 4.941089 2.832514 1.108705 3.391063 2.187435 2.861735 2.851806 2.437824 5.604009 3.311854 3.554386 4.984970 6.183946 6.618089 5.501779 5.968548 4.712134 4.882530 6.916298 7.014235 7.178135 5.804199 4.076298 5.317131 3.846582 1.773387 0.000000 3.823564 5.443334 6.957774 4.823726 7.101044 6.129212 5.742711 6.865475 3.514308 5.245378 8.049883 7.448394 2.183817 3.971332 1.108430 3.507022 2.192065 2.726995 4.984123 8.144249 6.687907 6.112882 4.960968 6.316128 7.827548 6.800828 6.143137 5.463342 4.378824 8.182396 8.046376 9.027773 8.529062 7.063546 7.453558 2.508355 5.015826 4.225876 0.000000 2.455233 4.975343 6.439643 4.279622 6.227358 5.277957 4.891497 5.784461 2.802273 5.237361 7.550884 7.183119 2.177291 3.348884 1.104897 2.810014 2.172605 3.494374 4.790457 7.221155 5.976949 4.995496 3.951071 5.584016 6.744344 5.492534 6.107406 5.711991 4.506365 7.911936 7.421216 8.459439 8.191508 6.827325 7.430630 2.420017 4.166831 4.048760 1.786023 0.000000 2.615541 5.545394 6.582922 4.262594 5.906788 4.588136 5.594296 5.835478 2.861947 6.341998 7.954245 7.105744 3.428318 2.173437 2.825408 1.107209 2.172678 4.498583 4.701754 6.643835 4.968090 3.967642 4.874823 6.585291 6.884264 5.277538 7.322998 6.658034 6.006880 8.534819 8.007909 8.620258 7.942154 6.470403 7.646364 4.183937 2.481232 3.090891 3.835468 2.642017 0.000000 3.957697 6.227147 7.109310 4.734883 6.569387 5.065465 6.666840 6.881370 3.539441 6.917181 8.602710 7.254006 4.004942 2.183863 3.508984 1.107875 2.195709 4.505982 4.775053 7.223111 5.077775 4.647959 6.126149 7.696072 7.971728 6.464774 7.986914 6.952718 6.675867 9.092764 8.866436 9.208713 8.058510 6.413171 7.736028 5.016255 2.514893 2.495289 4.357729 3.831826 1.783442 0.000000 0.991324 3.458759 4.339119 2.646247 3.457757 2.620067 3.053522 3.049723 2.032384 4.646635 5.513550 5.297570 3.276445 2.677565 3.743989 3.281580 4.147639 4.591506 3.617525 4.249746 3.492037 1.941671 2.484949 4.080468 4.063980 2.465592 5.404333 5.269629 4.590168 6.259429 5.406101 6.139689 6.043043 5.013171 5.980921 3.459275 2.549274 3.682277 4.776851 3.350751 2.836353 4.149711 0.000000 4.265875 5.942732 7.139685 4.747058 7.111278 5.766700 6.596285 7.338823 3.476447 6.064087 8.518731 7.231811 2.887702 2.874219 2.193409 2.184668 1.108751 2.868931 4.570698 7.992231 5.933241 5.720204 6.013435 7.435097 8.422233 7.202392 7.138662 5.967932 5.558201 8.733145 8.780177 9.327325 8.222469 6.513458 7.366518 3.891832 3.874307 2.732637 2.510499 3.094288 3.087701 2.493573 4.934953 0.000000 4.181362 6.673108 7.965728 5.538037 7.692686 6.391592 6.940083 7.621051 4.016401 6.947498 9.295435 8.335463 3.536422 3.516596 2.186023 2.188149 1.107345 4.144067 5.682850 8.572772 6.730755 6.060511 6.138653 7.771526 8.676300 7.262249 7.962722 7.099150 6.322586 9.635132 9.375699 10.117746 9.313318 7.688764 8.589240 4.327623 4.346092 3.877349 2.536142 2.485380 2.475700 2.555254 4.832395 1.774946 0.000000 4.579752 4.579479 5.919430 4.161124 6.539345 5.694796 5.471397 6.693492 3.550770 3.922845 6.955975 6.023598 2.182853 4.139927 2.761309 4.463346 3.512909 1.106040 3.850903 7.565851 6.061077 6.116754 5.116485 5.948111 7.615559 6.993854 4.843561 3.695435 3.235604 6.822614 7.206705 7.928181 7.119388 5.677542 5.739602 2.499507 5.186889 3.849756 2.469599 3.721044 5.170488 5.200705 5.438217 3.147984 4.323543 0.000000 4.192926 3.220283 4.331777 2.839939 5.093716 4.350206 4.454876 5.521549 2.891241 2.673105 5.433975 4.266437 2.218916 3.609343 3.531015 4.529093 4.163184 1.101556 2.296675 6.061260 4.624117 5.007406 4.425268 4.995512 6.420910 5.986815 3.694152 2.211377 2.467963 5.310056 5.856162 6.334200 5.354062 3.934660 3.989528 2.537110 4.443688 3.195238 3.743473 4.357695 5.248840 5.253766 4.840698 3.875142 5.195233 1.780974 0.000000 4.237005 4.486033 5.577381 3.519994 5.968226 4.826131 5.550579 6.431255 2.909033 4.317735 6.881240 5.439314 2.215707 2.883139 2.843322 3.382072 2.858312 1.104399 2.977364 6.878605 4.935879 5.215913 5.286654 6.283072 7.454341 6.634338 5.389455 3.951128 3.996853 6.908259 7.299539 7.705216 6.470629 4.802511 5.361710 3.108039 3.881800 2.273464 3.099639 3.877741 4.316863 3.900575 4.901905 2.267944 3.855548 1.779450 1.780396 0.000000 0.8383855 0.2871352 0.2698905 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= 236 236 236 236 236 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 13373 LenP2D= 43671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.03D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 236 236 236 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -739.447362870047 -739.573593174446 -0.126230304399 -739.957714582742 -0.384121408296 -739.965791866988 -0.008077284246 -739.970521235040 -0.004729368051 -739.970674818711 -0.000153583671 -739.970692604175 -0.000017785464 -739.971426270279 -0.000733666104 -739.971428292282 -0.000002022003 -739.971428227511 0.000000064771 -739.971428477940 -0.000000250429 -739.971428480726 -0.000000002786 -739.971428481316 -0.000000000590 -739.971428481387 -0.000000000071 -739.971428481374 0.000000000014 -739.971428481 15 7.370887920785e+02 -4.876652577326e+03 1.821260156367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31907830e-01 1.60906132e-01 5.04356561e-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 8 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 -0.018794373 0.003224468 -0.033517030 -0.023568805 -0.015160168 -0.007911783 0.005036145 0.002820585 0.002331031 0.004024690 0.000555061 0.002121537 0.002846938 0.014928320 0.000264405 0.013581413 0.000420377 0.009104410 0.016658633 -0.013191796 -0.012535842 0.002230737 0.006612614 -0.003497676 0.003370855 -0.005339611 0.016374337 0.028511141 -0.010832754 -0.003041616 -0.001253947 0.000925472 -0.000315223 -0.001730749 -0.000019420 -0.001165055 -0.010473291 0.005191587 -0.003827075 -0.010284456 -0.005859677 0.005461214 -0.004061230 0.003224138 0.001381839 -0.003362070 0.001318847 0.000740110 -0.006243043 0.000102728 -0.002514653 -0.008904908 -0.001023481 0.002356510 -0.000795003 -0.006645792 0.003623406 0.006240548 0.004385549 0.003446320 0.000377935 0.002784988 0.006242254 -0.003902685 0.005490475 -0.003722806 -0.009246120 0.003383835 0.007087789 0.008379204 -0.008169619 -0.000485930 0.005948718 0.002918489 -0.002589121 -0.003019739 0.006370513 0.000709751 0.008996743 -0.002430754 -0.003743468 -0.004930458 -0.004000034 0.006126599 -0.010601113 0.001358963 -0.000727827 0.000916052 -0.006968972 0.001280653 -0.002931436 0.002562462 -0.006784340 0.004767716 0.002359294 0.004418350 0.006294093 0.002005346 0.001246248 -0.007171515 0.002609106 0.002892159 0.001605308 -0.006983524 -0.000234918 0.011551593 -0.001404902 -0.002697770 0.009204311 0.004795921 0.002045248 0.000894545 -0.003750372 0.006237127 -0.001423075 -0.007712751 -0.001341517 0.002122970 0.004081670 -0.004379824 0.000158113 0.004212667 -0.006284160 -0.003503190 0.004368899 0.005317043 0.000364763 0.014119070 0.003392626 -0.001050153 -0.004683205 0.006877146 -0.007426895 0.000639358 -0.002160274 -0.001260277 -0.005633784 -0.002739349 0.008821135 0.000001969 0.000739072 -0.006965766 0.002037847 0.004400075 0.033517030 0.007269472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.999306333280 -739.999339122091 -0.000032788811 -739.999338429611 0.000000692481 -739.999339382699 -0.000000953088 -739.999339395695 -0.000000012996 -739.999339396841 -0.000000001146 -739.999339396894 -0.000000000054 -739.999339396900 -0.000000000005 -739.999339397 8 7.358930771410e+02 -4.812521266564e+03 1.789807340777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.745138 -9.947028 -9.901963 -9.901306 -9.895279 -9.891561 -9.890745 -9.889998 -9.883506 -9.882935 -9.879384 -9.877815 -9.876935 -9.875222 -9.874757 -9.873958 -9.872709 -9.871288 -0.913571 -0.789039 -0.740452 -0.686597 -0.680476 -0.673274 -0.669590 -0.642245 -0.606396 -0.601456 -0.586573 -0.561598 -0.547763 -0.531932 -0.511888 -0.467467 -0.464860 -0.448716 -0.432519 -0.422174 -0.418200 -0.413303 -0.396971 -0.387704 -0.383482 -0.364728 -0.361063 -0.352956 -0.344821 -0.343724 -0.341461 -0.333456 -0.331877 -0.326703 -0.322612 -0.317799 -0.310820 -0.305403 -0.300829 -0.291409 -0.289641 -0.282841 -0.276852 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85939 0.94069 0.94891 1.27985 1.04140 1.11304 0.48296 0.26988 0.40791 1.17443 0.81384 0.71493 0.57527 0.83133 0.86198 0.85040 -0.02881 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0.72070 0.65599 0.85113 0.91282 0.89195 0.06886 0.16137 0.17479 1.17429 0.81421 0.72151 0.63140 0.85577 0.88447 0.91468 0.08050 0.14683 0.16349 1.17430 0.81427 0.72272 0.62287 0.89296 0.87251 0.88882 0.16619 0.11274 0.14453 1.17423 0.81428 0.72048 0.72276 0.92611 0.89076 0.89541 0.24517 0.20785 0.19097 0.51872 0.25922 0.51895 0.24015 0.51763 0.23687 0.51857 0.30748 0.51168 0.22056 0.51745 0.26518 0.51732 0.25057 0.51674 0.29288 0.51197 0.26247 0.51296 0.28307 0.51382 0.25647 0.51134 0.27666 0.51493 0.24640 0.51058 0.27723 0.51051 0.27768 0.51641 0.24504 0.51094 0.27485 0.51858 0.26501 0.51808 0.25691 0.51429 0.28331 0.51518 0.30291 0.51212 0.25347 0.51208 0.28206 0.51507 0.29689 0.49014 0.19465 0.51589 0.28856 0.51530 0.28580 0.51104 0.27301 0.51603 0.24131 0.51334 0.27027 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 O 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 -0.476386 0.324781 0.371825 -0.133726 -0.212307 -0.569760 -0.571519 -0.490209 0.234575 -0.854557 -0.809104 -0.798840 -0.108742 -0.508254 -0.426068 -0.387162 -0.411910 -0.788036 0.222060 0.240904 0.245502 0.173951 0.267760 0.217376 0.232114 0.190380 0.225557 0.203963 0.229705 0.212001 0.238672 0.212191 0.211808 0.238554 0.214209 0.216411 0.225013 0.202398 0.181910 0.234410 0.205854 0.188041 0.315218 0.195552 0.198893 0.215941 0.242659 0.216393 0.00000 3.52052460e-01 9.40035040e-02 5.37027280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8948 0.2389 1.3650 1.6495 -114.7416 -111.3470 -116.1477 0.9373 -1.9317 0.7660 -0.6628 2.7317 -2.0689 0.9373 -1.9317 0.7660 8.6691 21.6625 1.7172 -1.1252 3.0184 1.5001 3.5125 3.1074 -4.6426 -1.0802 -4434.3175 -1176.1412 -871.0785 20.3132 40.1818 -4.5695 -8.0792 15.5906 8.2532 -933.4293 -878.6028 -340.6539 9.2873 18.3915 5.0706 0 -739.9993394 5.591E-9 3.287E-5 -0.4927836,2.0309781,-1.5381945,0.6968566,-1.4361388,0.5695259 C01 [X(C17H30O1)] 0.3520525 0.0940035 0.5370273 @ -0.000021271 0.000000747 -0.000087897 -0.000065211 -0.000013470 0.000049563 0.000066015 -0.000042769 -0.000000729 0.000011021 -0.000091448 -0.000070835 -0.000016967 0.000007810 0.000008927 -0.000040812 0.000102668 -0.000036636 0.000070099 -0.000020462 -0.000007550 -0.000024809 0.000111845 0.000103051 0.000048587 -0.000048495 0.000047731 -0.000024653 0.000034631 -0.000041662 -0.000062382 -0.000015487 0.000015164 -0.000006286 -0.000027104 -0.000023790 -0.000033471 0.000068111 -0.000044510 -0.000045635 0.000023968 0.000030021 0.000048767 -0.000008558 -0.000028566 0.000031731 0.000026061 0.000032767 -0.000000824 -0.000001741 0.000004636 0.000028317 0.000000338 -0.000017863 -0.000016400 -0.000028444 0.000023002 0.000008292 0.000027033 0.000032992 0.000028993 0.000009188 0.000003402 0.000008746 0.000000834 0.000035720 -0.000050701 0.000044877 0.000000184 0.000013972 0.000028199 -0.000003483 0.000034343 0.000022564 0.000048286 -0.000005300 0.000016078 0.000008199 0.000025572 -0.000008024 -0.000052837 0.000019851 -0.000017910 0.000020017 0.000008499 0.000002737 -0.000012387 -0.000000612 -0.000011841 -0.000008628 -0.000010644 0.000026839 -0.000024494 0.000016361 0.000006950 0.000011262 0.000007576 -0.000012467 0.000002745 0.000006797 -0.000055818 0.000015125 0.000008248 -0.000035555 0.000015565 0.000041546 0.000004102 -0.000027230 0.000005903 -0.000027689 0.000015336 -0.000017315 -0.000028248 0.000009142 -0.000011343 -0.000000545 -0.000020839 -0.000002203 0.000024550 -0.000011734 -0.000009643 -0.000002099 0.000011706 -0.000017539 -0.000011697 0.000024994 0.000018639 0.000009979 0.000025224 -0.000007392 -0.000028227 -0.000000877 -0.000021268 -0.000003721 -0.000020058 -0.000019770 -0.000032728 -0.000041448 0.000003393 -0.000002089 -0.000018617 -0.000028816 -0.000023475 0.000007912 220.1812999999999 AuxInfo=1/0/N:18,11,12,10,17,16,15,8,14,7,6,13,5,4,3,2,9,1/E:(2,3)/rA:48OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5s7;s1s4;s2;s3;s3;s9;s9;s13;s14;s15s16;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000172941 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,11,12,10,17,16,15,8,14,7,6,13,5,4,3,2,9,1/E:(2,3)/rA:48OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5s7;s1s4;s2;s3;s3;s9;s9;s13;s14;s15s16;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20616.inp" -scrdir="/scratch/" chk=000172941-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 000172941 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 16 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 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 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 (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| 0.000281 0.000080 0.041866 0.007593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.820195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.8214862585 240 552 240 70 70 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,11,12,10,17,16,15,8,14,7,6,13,5,4,3,2,9,1/E:(2,3)/rA:48OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5s7;s1s4;s2;s3;s3;s9;s9;s13;s14;s15s16;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301054 0.000000 4.487220 1.601731 0.000000 2.533444 1.590150 2.454973 0.000000 3.928962 2.300989 1.565096 2.477412 0.000000 3.068391 2.466911 2.428340 1.583538 1.552903 0.000000 3.026555 1.565224 2.446403 2.566223 2.451137 2.964979 0.000000 3.498646 2.470360 2.441183 3.009740 1.558673 2.508153 1.571390 0.000000 1.494959 2.777710 3.965484 1.573629 3.756836 2.624864 3.254451 3.865707 0.000000 4.217833 1.535066 2.624940 2.671506 3.757101 3.892487 2.590622 3.845689 3.523079 0.000000 5.655111 2.646555 1.549442 3.903160 2.608067 3.865824 2.972224 2.962942 5.322918 3.171078 0.000000 5.410701 2.659876 1.550682 2.971810 2.614313 2.962033 3.895850 3.881560 4.522805 3.243914 2.483601 0.000000 2.398155 3.354007 4.807654 2.654515 4.983492 4.049675 3.889938 4.938748 1.564155 3.414451 5.992072 5.302308 0.000000 2.471419 4.072057 4.938289 2.552989 4.525830 3.056441 4.655859 4.929489 1.562822 4.860966 6.428547 5.157948 2.556030 0.000000 2.829827 4.812553 6.265667 4.002628 6.233578 5.178382 5.075355 6.036071 2.557614 4.910691 7.454253 6.795245 1.557824 2.961209 0.000000 2.937854 5.349559 6.376738 3.952965 5.894429 4.469038 5.704022 6.054091 2.587865 6.009516 7.818050 6.686313 3.007819 1.547334 2.542227 0.000000 3.467264 5.671192 6.933358 4.499193 6.736611 5.427635 6.077466 6.774547 3.026972 5.954503 8.286809 7.247295 2.584245 2.560319 1.546805 1.545966 0.000000 3.826828 3.796161 5.066298 3.149368 5.581057 4.644302 4.787790 5.859931 2.606299 3.434659 6.242959 5.144070 1.549105 3.165436 2.553443 3.756232 3.153478 0.000000 3.433250 2.181703 2.761515 1.108119 3.128574 2.195601 3.504519 3.965202 2.136206 2.806254 4.225648 2.673554 2.880065 2.678270 4.268006 4.141322 4.586562 2.800730 0.000000 4.858058 3.357101 2.268747 3.463438 1.104465 2.238475 3.445638 2.247674 4.725372 4.745183 2.958029 2.956650 6.028592 5.287467 7.241814 6.657974 7.631375 6.578382 3.974232 0.000000 3.935036 3.256443 2.908273 2.236531 2.217887 1.104536 4.002720 3.484721 3.248671 4.530098 4.359395 2.870219 4.639181 3.226871 5.741042 4.693811 5.748737 4.968062 2.337687 2.505861 0.000000 2.669439 3.232114 3.388329 2.263086 2.195704 1.109049 3.294476 2.646939 2.679840 4.684099 4.706147 4.059819 4.224085 2.903169 5.074563 4.077345 5.213901 5.084470 3.021900 2.709191 1.767767 0.000000 2.261637 2.215892 3.412837 2.742737 3.228587 3.323823 1.100015 2.235716 2.846316 3.038190 4.065161 4.754864 3.338592 4.298559 4.290042 5.098251 5.372595 4.505769 3.756614 4.237401 4.404565 3.378699 0.000000 3.983292 2.204829 2.879788 3.531402 3.200916 3.981541 1.105752 2.226598 4.232863 2.697325 2.827848 4.344390 4.612596 5.694756 5.791124 6.701810 6.936010 5.411230 4.348201 4.069603 4.970675 4.364789 1.781861 0.000000 4.521334 3.239601 2.900497 4.036250 2.214920 3.481951 2.231595 1.104717 4.950529 4.434095 2.846324 4.353015 5.942071 6.032885 7.045137 7.145953 7.848547 6.831526 4.924849 2.515262 4.351328 3.634960 2.978658 2.384953 0.000000 3.128244 3.241940 3.406575 3.355197 2.216049 2.672334 2.241986 1.106912 3.834132 4.651829 4.060601 4.732946 5.028555 4.729404 5.890236 5.670231 6.516666 6.142700 4.394415 2.732094 3.653520 2.330889 2.415010 2.995392 1.775351 0.000000 5.041766 2.176145 2.838321 3.603249 4.105800 4.601578 2.827115 4.042155 4.532723 1.106493 2.793694 3.563863 4.430876 5.912523 5.872403 7.059607 6.999511 4.477304 3.797089 4.992261 5.264473 5.401278 3.443771 2.497815 4.364938 4.971675 0.000000 4.838031 2.203116 2.925650 2.920810 4.203341 4.169221 3.559343 4.633163 3.842205 1.106315 3.575327 2.974883 3.663138 4.941090 5.186006 6.151832 6.058284 3.209011 2.612284 5.103978 4.560115 5.080820 4.019416 3.750471 5.253711 5.444775 1.784664 0.000000 3.960407 2.205926 3.594913 3.028693 4.501223 4.433459 2.882397 4.342602 3.371700 1.103106 4.161866 4.270136 2.831415 4.786462 4.193056 5.701263 5.406897 2.964174 3.243134 5.558040 5.149647 5.053410 2.935196 2.971136 4.991504 4.981858 1.776800 1.783994 0.000000 6.259130 3.024700 2.199886 4.367896 3.563652 4.625836 3.604363 3.938292 5.768460 3.000193 1.106512 2.670069 6.198810 6.910275 7.711638 8.297759 8.605659 6.226029 4.492326 3.968787 5.044055 5.552066 4.636273 3.299376 3.865758 5.041668 2.397994 3.214008 4.016059 0.000000 5.542797 2.854563 2.232155 4.247620 2.903281 4.238920 2.595039 2.648031 5.482064 3.379922 1.101887 3.482727 6.097789 6.726431 7.469916 8.003290 8.430139 6.558958 4.787625 3.320091 4.933223 4.895351 3.653370 2.143458 2.269304 3.721453 2.855638 4.057850 4.187182 1.782656 0.000000 6.418282 3.585099 2.188216 4.627404 2.873929 4.256286 3.849220 3.430987 6.105813 4.229907 1.106924 2.748397 6.922853 7.064053 8.373322 8.499659 9.102442 7.158043 4.898379 2.792692 4.575748 5.064039 4.945431 3.758932 3.119523 4.453335 3.872928 4.519352 5.245533 1.781796 1.782011 0.000000 6.283053 3.605531 2.190891 3.929941 2.964807 3.559601 4.631975 4.317950 5.487711 4.244207 2.663302 1.106806 6.370404 6.016548 7.841078 7.559965 8.232497 6.231720 3.681195 2.894263 3.304393 4.587276 5.570070 5.005151 4.590394 5.165085 4.394954 3.998822 5.304039 2.904815 3.722748 2.460600 0.000000 5.130980 2.952432 2.238218 2.649298 2.847493 2.605898 4.275254 4.230276 4.079042 3.632410 3.485355 1.102259 4.947835 4.418013 6.358629 5.958586 6.598730 4.711383 2.093520 3.203100 2.205612 3.678696 4.958249 4.930116 4.894599 4.890948 4.218351 3.244229 4.514028 3.732858 4.402067 3.748380 1.779308 0.000000 5.932838 2.949873 2.197640 3.473704 3.559704 3.863585 4.317454 4.627466 4.932060 2.970136 2.751594 1.106701 5.406585 5.655669 6.945072 7.138248 7.489415 4.999395 2.997485 3.998073 3.820765 4.968613 5.152612 4.591204 5.056723 5.547817 3.180581 2.426641 4.005635 2.471574 3.752982 3.163739 1.781667 1.783226 0.000000 2.552564 3.051619 4.634046 2.900640 4.938144 4.323078 3.345588 4.635089 2.161194 2.895835 5.594300 5.353113 1.107352 3.490278 2.161169 3.965584 3.508410 2.170198 3.314715 6.033170 5.081458 4.543567 2.737367 3.870204 5.528712 4.822438 3.764880 3.399935 2.095742 5.751054 5.546738 6.603975 6.422137 5.224812 5.383922 0.000000 2.761734 4.278587 4.843379 2.736692 4.136794 2.609472 4.752464 4.661542 2.196794 5.332421 6.347838 5.058889 3.518330 1.107339 3.962505 2.182159 3.512802 4.165277 2.968571 4.720304 2.628153 2.236600 4.513834 5.846529 5.733193 4.349570 6.316230 5.450918 5.431293 6.963691 6.667558 6.835982 5.765783 4.285874 5.742135 4.326325 0.000000 3.431366 4.295115 5.045639 2.780512 4.881087 3.416756 5.194125 5.532690 2.190041 4.883428 6.562943 4.941089 2.832514 1.108705 3.391063 2.187435 2.861735 2.851807 2.437823 5.604009 3.311854 3.554386 4.984970 6.183946 6.618089 5.501778 5.968548 4.712133 4.882530 6.916298 7.014235 7.178134 5.804198 4.076297 5.317131 3.846582 1.773387 0.000000 3.823564 5.443334 6.957774 4.823725 7.101043 6.129212 5.742710 6.865475 3.514307 5.245378 8.049883 7.448395 2.183817 3.971332 1.108430 3.507021 2.192064 2.726995 4.984123 8.144248 6.687907 6.112881 4.960968 6.316128 7.827547 6.800828 6.143137 5.463342 4.378824 8.182396 8.046376 9.027773 8.529061 7.063546 7.453558 2.508355 5.015825 4.225876 0.000000 2.455234 4.975343 6.439643 4.279622 6.227358 5.277957 4.891497 5.784461 2.802273 5.237361 7.550884 7.183119 2.177291 3.348884 1.104897 2.810015 2.172605 3.494374 4.790457 7.221155 5.976949 4.995496 3.951070 5.584016 6.744344 5.492534 6.107406 5.711991 4.506365 7.911936 7.421216 8.459439 8.191508 6.827325 7.430630 2.420017 4.166831 4.048760 1.786023 0.000000 2.615541 5.545394 6.582922 4.262593 5.906787 4.588136 5.594296 5.835478 2.861947 6.341998 7.954245 7.105744 3.428318 2.173436 2.825407 1.107209 2.172679 4.498583 4.701753 6.643834 4.968089 3.967642 4.874822 6.585290 6.884264 5.277538 7.322998 6.658034 6.006879 8.534819 8.007909 8.620258 7.942153 6.470402 7.646365 4.183937 2.481232 3.090891 3.835468 2.642018 0.000000 3.957697 6.227147 7.109309 4.734883 6.569386 5.065465 6.666839 6.881371 3.539441 6.917181 8.602711 7.254006 4.004942 2.183862 3.508984 1.107875 2.195710 4.505982 4.775052 7.223111 5.077775 4.647959 6.126149 7.696072 7.971729 6.464774 7.986915 6.952718 6.675867 9.092764 8.866436 9.208713 8.058510 6.413170 7.736028 5.016255 2.514892 2.495289 4.357729 3.831827 1.783442 0.000000 0.991323 3.458759 4.339119 2.646247 3.457758 2.620068 3.053522 3.049724 2.032385 4.646635 5.513551 5.297571 3.276445 2.677564 3.743989 3.281580 4.147639 4.591506 3.617525 4.249747 3.492037 1.941671 2.484948 4.080468 4.063981 2.465593 5.404334 5.269629 4.590168 6.259430 5.406102 6.139689 6.043043 5.013171 5.980922 3.459276 2.549274 3.682277 4.776850 3.350751 2.836352 4.149711 0.000000 4.265875 5.942732 7.139685 4.747058 7.111278 5.766700 6.596285 7.338824 3.476446 6.064087 8.518732 7.231812 2.887702 2.874219 2.193410 2.184668 1.108751 2.868932 4.570698 7.992231 5.933241 5.720204 6.013436 7.435097 8.422234 7.202392 7.138663 5.967932 5.558202 8.733145 8.780177 9.327325 8.222470 6.513458 7.366518 3.891833 3.874306 2.732637 2.510499 3.094289 3.087701 2.493572 4.934953 0.000000 4.181363 6.673108 7.965728 5.538037 7.692687 6.391592 6.940084 7.621052 4.016401 6.947498 9.295435 8.335464 3.536423 3.516597 2.186024 2.188149 1.107346 4.144068 5.682850 8.572773 6.730755 6.060512 6.138653 7.771526 8.676300 7.262249 7.962723 7.099151 6.322587 9.635133 9.375699 10.117746 9.313318 7.688765 8.589241 4.327623 4.346092 3.877349 2.536143 2.485381 2.475700 2.555255 4.832395 1.774947 0.000000 4.579752 4.579479 5.919430 4.161123 6.539345 5.694796 5.471397 6.693492 3.550770 3.922845 6.955975 6.023599 2.182853 4.139927 2.761308 4.463346 3.512909 1.106040 3.850903 7.565851 6.061077 6.116754 5.116485 5.948111 7.615559 6.993854 4.843561 3.695435 3.235605 6.822614 7.206705 7.928181 7.119388 5.677542 5.739602 2.499506 5.186888 3.849756 2.469599 3.721044 5.170488 5.200705 5.438216 3.147984 4.323544 0.000000 4.192925 3.220283 4.331777 2.839938 5.093716 4.350206 4.454876 5.521549 2.891240 2.673106 5.433975 4.266437 2.218916 3.609343 3.531015 4.529093 4.163184 1.101555 2.296675 6.061260 4.624117 5.007406 4.425268 4.995512 6.420910 5.986815 3.694152 2.211377 2.467963 5.310056 5.856162 6.334200 5.354062 3.934660 3.989528 2.537110 4.443688 3.195238 3.743472 4.357695 5.248839 5.253766 4.840697 3.875142 5.195233 1.780974 0.000000 4.237005 4.486033 5.577381 3.519993 5.968226 4.826131 5.550579 6.431255 2.909032 4.317735 6.881240 5.439314 2.215707 2.883139 2.843322 3.382071 2.858312 1.104399 2.977363 6.878604 4.935879 5.215913 5.286654 6.283072 7.454341 6.634338 5.389455 3.951128 3.996853 6.908259 7.299539 7.705216 6.470628 4.802511 5.361710 3.108039 3.881800 2.273464 3.099639 3.877741 4.316863 3.900575 4.901904 2.267945 3.855549 1.779450 1.780396 0.000000 C17H30O 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 0 220.1812999999999 AuxInfo=1/0/N:18,11,12,10,17,16,15,8,14,7,6,13,5,4,3,2,9,1/E:(2,3)/rA:48OCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5s7;s1s4;s2;s3;s3;s9;s9;s13;s14;s15s16;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8383855 0.2871352 0.2698905 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= 14196 NPrTT= 69846 LenC2= 13373 LenP2D= 43671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.03D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 236 236 236 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -739.514482057138 -739.634853725970 -0.120371668832 -739.987645426612 -0.352791700642 -739.992601901961 -0.004956475349 -739.998735799541 -0.006133897580 -739.998997205068 -0.000261405527 -739.999015367353 -0.000018162285 -739.999477235605 -0.000461868252 -739.999480735766 -0.000003500162 -739.999480499164 0.000000236602 -739.999480958208 -0.000000459044 -739.999480960999 -0.000000002790 -739.999480961401 -0.000000000402 -739.999480961448 -0.000000000047 -739.999480961470 -0.000000000022 -739.999480961 15 7.358923857932e+02 -4.812520493304e+03 1.789807140291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194734 IEndB= 194734 NGot= 402653184 MDV= 402532931 LenX= 402532931 LenY= 402474890 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652460 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= 870000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.61D+02 1.59D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.16D+01 2.71D-01. 144 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.42D-02 9.41D-03. 144 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.12D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.25D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.73D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 636 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.798 -0.067 166.847 -0.019 -0.712 155.926 291.017 0.533 284.541 -2.046 3.045 280.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7727.700S 2017-09-15T23:01:07.000+02:00 -18.74514 -9.94703 -9.90197 -9.90132 -9.89529 -9.89157 -9.89075 -9.89001 -9.88351 -9.88294 -9.87938 -9.87782 -9.87695 -9.87522 -9.87476 -9.87396 -9.87271 -9.87130 -0.91357 -0.78905 -0.74045 -0.68660 -0.68047 -0.67328 -0.66959 -0.64225 -0.60640 -0.60146 -0.58657 -0.56160 -0.54776 -0.53193 -0.51189 -0.46747 -0.46486 -0.44872 -0.43252 -0.42218 -0.41821 -0.41331 -0.39697 -0.38770 -0.38349 -0.36473 -0.36107 -0.35295 -0.34482 -0.34372 -0.34146 -0.33346 -0.33188 -0.32670 -0.32261 -0.31780 -0.31082 -0.30540 -0.30083 -0.29141 -0.28964 -0.28284 -0.27685 -0.27198 -0.26661 -0.26600 -0.25762 -0.25051 -0.24637 -0.23937 -0.23151 -0.19997 0.03741 0.06400 0.07468 0.08529 0.09325 0.09776 0.10169 0.10899 0.11266 0.11505 0.11740 0.12546 0.12880 0.13217 0.13798 0.13900 0.14008 0.14793 0.15001 0.15295 0.15819 0.16193 0.16484 0.16803 0.17514 0.17666 0.18107 0.18778 0.18985 0.19419 0.19763 0.19890 0.20609 0.20985 0.21650 0.21948 0.22086 0.22760 0.22972 0.23101 0.24169 0.24274 0.25681 0.26274 0.26536 0.27419 0.27652 0.28319 0.29073 0.29199 0.30176 0.30733 0.31369 0.32215 0.32644 0.33487 0.34030 0.34282 0.34711 0.35163 0.36474 0.37740 0.37956 0.38796 0.40059 0.40538 0.41302 0.42006 0.42446 0.42663 0.42784 0.43939 0.44836 0.46242 0.46916 0.47543 0.48453 0.49330 0.50252 0.50365 0.51133 0.51695 0.52695 0.53944 0.54531 0.56107 0.56943 0.57871 0.58630 0.59917 0.61480 0.64717 0.66209 0.68101 0.68852 0.72544 0.74196 0.77049 0.77868 0.81669 0.83369 0.85086 0.88550 0.90688 0.91099 0.92466 0.93254 0.94476 0.95596 0.97228 0.98143 1.00041 1.01674 1.02869 1.04515 1.05529 1.06412 1.07587 1.07978 1.08820 1.10598 1.12012 1.12459 1.13563 1.14854 1.15620 1.16459 1.17899 1.18009 1.19323 1.19825 1.20351 1.21665 1.21936 1.23695 1.24965 1.27052 1.28630 1.29383 1.29923 1.31053 1.32611 1.33197 1.34859 1.38510 1.41656 1.48363 1.49531 1.51589 1.53695 1.57646 1.82534 22.45370 22.53764 22.60347 22.61402 22.62346 22.63702 22.65179 22.66677 22.67013 22.68108 22.69353 22.69806 22.70867 22.72184 22.72548 22.75313 22.76738 41.59667 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 O 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 -0.476397 0.324374 0.371692 -0.133409 -0.212053 -0.569909 -0.571379 -0.490404 0.234431 -0.854440 -0.809065 -0.798954 -0.108627 -0.508293 -0.426228 -0.387141 -0.411884 -0.787987 0.222029 0.240876 0.245564 0.173958 0.267755 0.217378 0.232191 0.190426 0.225550 0.203966 0.229679 0.211993 0.238676 0.212190 0.211848 0.238586 0.214256 0.216392 0.225016 0.202418 0.181938 0.234465 0.205851 0.188026 0.315221 0.195572 0.198903 0.215926 0.242635 0.216390 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 O C C C C C C C C C C C C C C C C C -0.161176 0.324374 0.371692 0.088619 0.028823 -0.150387 -0.086246 -0.067788 0.234431 -0.195245 -0.146205 -0.134264 0.107765 -0.080858 -0.009826 0.006736 -0.017410 -0.113036 0.00000 -3.44280168e-01 -7.71051161e-02 5.44746146e-01 2.04797642e+02 -6.71663014e-02 1.66847341e+02 -1.86199592e-02 -7.12371847e-01 1.55926350e+02 -10.1870 0.0003 0.0005 0.0010 16.2182 20.1239 58.0950 92.2710 114.2541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9071 92.0903 114.2215 137.1801 154.0440 169.6291 198.2151 201.2695 215.9383 234.9010 246.9226 256.0421 281.1247 290.5119 294.9726 306.0470 311.5069 320.8667 346.1754 366.3758 380.2129 395.6153 423.1636 438.1537 442.5325 474.4488 486.4070 510.7607 546.7450 567.7635 581.3661 631.4859 653.4686 700.0527 728.4072 769.7881 794.6411 810.0505 828.5185 845.7053 860.4644 875.6757 879.3829 906.3048 921.6341 931.5106 937.9616 945.2371 947.9537 952.4515 971.3421 989.0346 994.9491 1002.9298 1008.2030 1033.0244 1038.0832 1067.3768 1070.5005 1082.2723 1085.3504 1099.7127 1123.1971 1130.1681 1147.5962 1153.4641 1157.8605 1161.6758 1184.8654 1200.4012 1206.6481 1215.5947 1232.7634 1240.6389 1244.4655 1264.0001 1266.0802 1266.8874 1291.3443 1298.1664 1298.6957 1305.0846 1309.9513 1317.8216 1331.7938 1339.1772 1343.1838 1352.3127 1369.7484 1380.4765 1386.7090 1391.7051 1400.5884 1453.2759 1456.7144 1461.3292 1462.9062 1463.4378 1475.5487 1477.2484 1479.3462 1482.7848 1484.3305 1489.0426 1489.5168 1497.0666 1502.0631 1505.1842 2963.1273 2969.8461 2972.9352 2973.8639 2975.3721 2978.8264 2981.9425 2983.6689 2987.3383 2988.2083 2993.1518 3001.7711 3004.4866 3023.8531 3026.2412 3032.6511 3040.8828 3043.9425 3050.7450 3051.7306 3057.4338 3058.3904 3059.1116 3076.2626 3079.3550 3085.7429 3093.7019 3097.5086 3101.8247 3546.8178 3.1426 2.7868 2.8691 1.8784 1.2945 1.4785 2.6054 2.1029 1.4160 2.1364 2.4881 1.8540 1.2587 2.4851 2.3288 1.6214 2.3407 1.9713 2.4740 1.9307 2.1722 2.4361 1.9921 2.5612 2.9254 2.4166 2.3457 2.8144 3.1955 3.6423 3.5984 2.7337 2.6204 3.1654 2.5895 2.4523 1.5741 2.0393 2.0610 2.0482 2.4901 1.6531 2.2669 2.4039 2.0784 1.8443 1.4889 1.7638 1.7221 1.8395 2.1919 1.6933 1.5163 1.6294 1.9866 1.6673 2.0703 2.0051 1.6243 1.3007 1.6555 1.3377 1.8298 1.6528 2.2223 2.0987 1.7799 2.2016 1.4602 1.8765 1.8672 1.9949 1.8796 1.4312 1.5295 1.3210 1.2869 2.0233 1.4649 1.4602 1.4931 1.5179 1.6893 1.7490 1.4250 1.4324 1.3943 1.4423 1.4420 1.2277 1.2232 1.2145 1.1969 1.0834 1.0795 1.0650 1.0708 1.0619 1.0624 1.0693 1.0609 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