Gaussian 09 GINC-KIMIK2035 CBGUSER 000143614 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.23539999999986 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,7,8,9,10,13,15,14,16,3,4,5,6,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:48CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31711.inp" -scrdir="/scratch/" chk=000143614.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 000143614 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 11 5 6 12 7 23 24 8 25 26 9 27 28 10 29 30 8 31 32 33 34 10 35 36 37 38 13 15 14 16 17 39 18 40 19 41 20 42 21 43 22 44 21 45 22 46 47 48 1.538 1.5468 1.5471 1.5367 1.5469 1.5471 1.5368 1.5281 1.0899 1.0889 1.5284 1.0943 1.0925 1.5279 1.0899 1.089 1.5284 1.0944 1.0925 1.5274 1.0961 1.0951 1.0949 1.096 1.5275 1.0962 1.095 1.0948 1.0959 1.3939 1.3938 1.3938 1.3938 1.3948 1.082 1.3948 1.0821 1.3949 1.0847 1.3949 1.0847 1.3946 1.0862 1.3947 1.0862 1.3949 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 23 1 1 1 8 8 25 2 2 2 9 9 27 2 2 2 10 10 29 3 3 3 8 8 31 4 4 4 7 7 33 5 5 5 10 10 35 6 6 6 9 9 37 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 11 4 11 11 5 6 12 6 12 12 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 9 37 38 37 38 38 13 15 15 14 16 16 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 111.3148 109.5843 108.9163 99.2869 111.4486 116.0301 111.3225 109.5881 108.9153 99.285 111.4466 116.0241 104.7113 118.3919 114.8202 109.9884 103.9022 104.1526 105.4207 112.8916 115.6544 106.0629 110.2513 106.1983 104.7185 118.3889 114.8116 109.9933 103.9086 104.1475 105.4264 112.8857 115.6645 106.0654 110.2499 106.1872 105.7414 110.6764 111.6224 109.9034 111.6576 107.2779 105.7471 111.2993 110.6835 111.7495 109.9401 107.457 105.7428 110.6698 111.625 109.9014 111.6516 107.288 105.7425 111.3066 110.6832 111.743 109.9391 107.4619 119.9178 119.9273 120.1549 119.915 119.9292 120.1558 119.9164 123.9066 116.1303 119.9204 123.905 116.1283 119.9178 122.7344 117.3281 119.9196 122.7344 117.3264 120.0106 120.0546 119.9324 120.0006 120.0594 119.9376 119.998 120.023 119.9783 119.9962 120.0193 119.9838 120.0022 120.0134 119.9843 120.0074 120.0055 119.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 2 2 3 3 4 4 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 5 5 6 6 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 12 5 6 12 5 6 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 13 15 13 15 13 15 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 14 16 14 16 14 16 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 10 35 36 10 35 36 10 35 36 9 37 38 9 37 38 9 37 38 4 33 34 4 33 34 4 33 34 6 37 38 6 37 38 6 37 38 17 39 17 39 19 41 19 41 18 40 18 40 20 42 20 42 21 43 21 43 22 44 22 44 21 45 21 45 22 46 22 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 53.4471 -55.3817 176.7226 -55.378 -164.2068 67.8975 176.7207 67.8919 -60.0038 -157.4002 79.667 -44.1269 -42.035 -164.9678 71.2383 80.7849 -42.1478 -165.9417 157.1823 41.8395 -80.7573 40.4956 -74.8472 162.556 -78.9904 165.6668 43.07 -93.2041 86.7819 29.9895 -150.0245 142.6228 -37.3912 -157.3989 79.658 -44.1175 -42.0275 -164.9706 71.2539 80.7836 -42.1595 -165.935 157.1829 41.8367 -80.7481 40.4871 -74.8591 162.5561 -78.9926 165.6613 43.0764 -93.2018 86.7818 29.9995 -150.0169 142.6253 -37.3911 28.4945 -90.4804 150.1082 156.7108 37.7358 -81.6755 -92.3081 148.717 29.3056 -24.1955 -145.7397 94.8305 95.7603 -25.7839 -145.2137 -149.6791 88.7767 -30.6531 28.4886 -90.4812 150.0974 156.7091 37.7392 -81.6821 -92.3104 148.7197 29.2984 -24.193 -145.7307 94.8287 95.76 -25.7777 -145.2183 -149.6918 88.7705 -30.67 -2.6441 118.6093 -122.1609 116.8416 -121.905 -2.6752 -124.2351 -2.9817 116.2481 -2.643 118.6127 -122.1562 116.8346 -121.9098 -2.6787 -124.2347 -2.979 116.2521 179.9917 2.5732 0.0057 -177.4128 -179.9864 1.6753 -0.0004 -178.3387 179.9934 2.5686 0.0098 -177.415 -179.984 1.6742 -0.0004 -178.3423 -0.0061 -179.436 177.6077 -1.8222 -0.0108 -179.4395 177.6088 -1.82 -0.0045 -179.7168 178.4221 -1.2902 -0.008 -179.7115 178.4219 -1.2815 0.0011 -179.9135 179.4317 -0.4828 0.0023 -179.9144 179.4317 -0.485 0.0042 179.9188 179.7166 -0.3688 0.0071 179.9238 179.7107 -0.3726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17020 NPrTT= 85618 LenC2= 15890 LenP2D= 51613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00323 0.00416 0.00495 0.00562 0.00685 0.00967 0.01494 0.01534 0.01915 0.02064 0.02128 0.02149 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02164 0.02165 0.02167 0.02169 0.02177 0.02236 0.02315 0.02347 0.02586 0.04044 0.04083 0.04212 0.04295 0.04318 0.04766 0.04912 0.04989 0.05207 0.05291 0.05405 0.05513 0.05576 0.05679 0.05710 0.05752 0.05770 0.06548 0.07078 0.07089 0.07130 0.07150 0.07180 0.07208 0.07239 0.07457 0.08270 0.08975 0.09255 0.09596 0.09630 0.10277 0.11270 0.11314 0.13795 0.14614 0.15700 0.15900 0.15999 0.16000 0.16000 0.16000 0.16000 0.16015 0.16065 0.16121 0.18814 0.19367 0.20140 0.21038 0.21974 0.22000 0.22008 0.22031 0.23096 0.23461 0.24074 0.26225 0.26322 0.26340 0.27285 0.27593 0.28571 0.28740 0.29018 0.29432 0.29652 0.30162 0.31407 0.33127 0.33982 0.34015 0.34114 0.34132 0.34135 0.34239 0.34248 0.34256 0.34279 0.34314 0.34544 0.34755 0.34841 0.34928 0.34971 0.35149 0.35247 0.35252 0.35267 0.35270 0.35273 0.35330 0.35457 0.35757 0.35769 0.36299 0.37490 0.42132 0.42262 0.42644 0.42992 0.45526 0.46162 0.46485 0.46505 0.46580 0.46627 0.46637 0.48824 RFO step: Lambda=-9.22913392D-08. 1 2 0.00120446 0.00000074 0.00000104 0.00000089 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 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 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 3.03629 2.96665 2.95629 2.93891 2.96665 2.95630 2.93892 2.94036 2.08318 2.08960 2.93531 2.09028 2.08199 2.94036 2.08317 2.08959 2.93531 2.09028 2.08198 2.95948 2.08759 2.08825 2.08805 2.08757 2.95948 2.08759 2.08825 2.08805 2.08757 2.68782 2.68288 2.68782 2.68289 2.66850 2.06958 2.66850 2.06958 2.66934 2.06798 2.66934 2.06798 2.67040 2.07183 2.67040 2.07183 2.66923 2.07146 2.66923 2.07146 2.07097 2.07097 1.99325 1.96387 1.91641 1.72677 1.90954 1.94754 1.99317 1.96403 1.91633 1.72674 1.90963 1.94750 1.83000 1.99512 1.90871 1.94833 1.91425 1.86708 1.83763 1.88646 1.99725 1.90791 1.96856 1.86398 1.83000 1.99514 1.90870 1.94834 1.91423 1.86706 1.83761 1.88648 1.99725 1.90792 1.96851 1.86400 1.84032 1.92299 1.94362 1.92488 1.96029 1.87251 1.83244 1.94543 1.92936 1.96095 1.92445 1.87218 1.84031 1.92299 1.94362 1.92489 1.96029 1.87251 1.83244 1.94543 1.92935 1.96095 1.92445 1.87218 2.11035 2.13123 2.04129 2.11040 2.13118 2.04128 2.12520 2.09296 2.06502 2.12520 2.09297 2.06501 2.12396 2.09341 2.06573 2.12396 2.09340 2.06574 2.09953 2.08750 2.09615 2.09953 2.08750 2.09615 2.10177 2.08577 2.09562 2.10177 2.08577 2.09563 2.07461 2.10407 2.10450 2.07461 2.10407 2.10450 1.01530 -0.93535 -3.11582 -0.93533 -2.88598 1.21673 -3.11581 1.21673 -0.96374 -2.83423 1.30977 -0.78270 -0.74469 -2.88387 1.30685 1.29317 -0.84602 -2.93848 2.86214 0.82459 -1.24949 0.75091 -1.28664 2.92247 -1.25771 2.98792 0.91384 -1.42334 1.69011 0.77714 -2.39260 2.66999 -0.49974 -2.83442 1.30955 -0.78290 -0.74474 -2.88396 1.30678 1.29308 -0.84614 -2.93859 2.86216 0.82459 -1.24954 0.75097 -1.28660 2.92246 -1.25772 2.98789 0.91376 -1.42192 1.69130 0.77846 -2.39151 2.67131 -0.49866 0.47116 -1.60573 2.60180 2.64039 0.56350 -1.51216 -1.57659 2.62970 0.55404 -0.48030 -2.60777 1.59484 1.54258 -0.58490 -2.66547 -2.66980 1.48591 -0.59466 0.47118 -1.60572 2.60181 2.64046 0.56356 -1.51210 -1.57656 2.62973 0.55407 -0.48035 -2.60783 1.59478 1.54255 -0.58493 -2.66550 -2.66982 1.48589 -0.59468 0.00376 2.12108 -2.07468 2.07939 -2.08647 0.00095 -2.11609 0.00124 2.08866 0.00378 2.12111 -2.07464 2.07942 -2.08644 0.00099 -2.11606 0.00128 2.08870 3.11783 -0.02798 0.00298 3.14035 -3.12021 0.00698 -0.00571 3.12149 3.11773 -0.02799 0.00310 3.14056 -3.12013 0.00709 -0.00585 3.12137 0.00151 3.13981 -3.13593 0.00237 0.00149 3.13981 -3.13604 0.00228 0.00398 3.13947 -3.12344 0.01206 0.00405 3.13952 -3.12339 0.01207 -0.00338 3.13763 3.14153 -0.00065 -0.00343 3.13764 3.14145 -0.00067 0.00070 -3.14031 -3.13476 0.00741 0.00073 -3.14034 -3.13470 0.00741 0.00002 0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00005 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00008 0.00000 -0.00012 0.00007 0.00001 0.00000 -0.00005 0.00007 -0.00010 0.00001 0.00005 -0.00015 0.00013 -0.00012 0.00005 0.00002 0.00007 0.00019 -0.00005 -0.00005 -0.00009 -0.00002 0.00001 -0.00015 0.00011 -0.00011 0.00004 0.00003 0.00009 0.00020 -0.00007 -0.00004 -0.00010 0.00002 -0.00001 -0.00007 -0.00016 0.00020 -0.00014 0.00015 0.00001 0.00002 -0.00020 0.00026 -0.00007 0.00002 -0.00001 -0.00006 -0.00016 0.00020 -0.00014 0.00015 0.00001 0.00002 -0.00020 0.00026 -0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 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0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00027 0.00040 0.00049 0.00038 0.00050 0.00060 0.00046 0.00059 0.00068 -0.00048 -0.00072 -0.00093 -0.00052 -0.00076 -0.00097 -0.00058 -0.00083 -0.00103 -0.00054 -0.00044 -0.00037 -0.00043 -0.00032 -0.00026 -0.00057 -0.00046 -0.00040 0.00084 0.00101 0.00087 0.00105 0.00086 0.00103 -0.00027 -0.00049 -0.00071 -0.00046 -0.00067 -0.00090 -0.00049 -0.00071 -0.00093 -0.00056 -0.00044 -0.00032 -0.00049 -0.00036 -0.00024 -0.00057 -0.00045 -0.00033 -0.00067 -0.00025 -0.00052 -0.00010 -0.00052 -0.00011 0.00126 0.00161 0.00154 0.00160 0.00195 0.00188 0.00168 0.00203 0.00196 0.00118 0.00130 0.00130 0.00096 0.00109 0.00109 0.00110 0.00123 0.00123 0.00123 0.00158 0.00152 0.00152 0.00188 0.00181 0.00163 0.00198 0.00192 0.00123 0.00135 0.00135 0.00098 0.00110 0.00110 0.00111 0.00123 0.00123 -0.00147 -0.00165 -0.00174 -0.00184 -0.00202 -0.00211 -0.00176 -0.00194 -0.00203 -0.00148 -0.00166 -0.00176 -0.00185 -0.00203 -0.00212 -0.00178 -0.00195 -0.00205 0.00010 0.00001 -0.00006 -0.00015 -0.00014 -0.00013 0.00002 0.00003 0.00021 0.00003 -0.00018 -0.00037 -0.00023 -0.00025 0.00017 0.00015 0.00005 0.00010 0.00015 0.00020 0.00008 0.00010 0.00026 0.00028 0.00001 0.00006 0.00000 0.00006 -0.00006 0.00002 -0.00004 0.00004 -0.00001 -0.00007 -0.00006 -0.00012 0.00004 -0.00007 0.00002 -0.00010 -0.00002 0.00004 -0.00007 -0.00002 -0.00005 0.00007 -0.00013 -0.00002 3.03635 2.96662 2.95635 2.93870 2.96662 2.95635 2.93870 2.94027 2.08316 2.08964 2.93535 2.09030 2.08193 2.94027 2.08316 2.08964 2.93535 2.09030 2.08193 2.95947 2.08758 2.08821 2.08806 2.08755 2.95947 2.08758 2.08821 2.08806 2.08755 2.68782 2.68284 2.68781 2.68284 2.66849 2.06958 2.66850 2.06958 2.66932 2.06802 2.66932 2.06802 2.67041 2.07183 2.67041 2.07183 2.66923 2.07146 2.66923 2.07146 2.07096 2.07096 1.99317 1.96389 1.91643 1.72671 1.90972 1.94746 1.99317 1.96388 1.91643 1.72671 1.90973 1.94745 1.82989 1.99539 1.90851 1.94846 1.91399 1.86722 1.83777 1.88623 1.99718 1.90784 1.96865 1.86408 1.82989 1.99539 1.90851 1.94846 1.91399 1.86721 1.83777 1.88623 1.99718 1.90785 1.96865 1.86408 1.84022 1.92280 1.94382 1.92472 1.96048 1.87256 1.83252 1.94527 1.92955 1.96088 1.92443 1.87215 1.84022 1.92280 1.94382 1.92472 1.96048 1.87256 1.83252 1.94528 1.92955 1.96088 1.92443 1.87215 2.11043 2.13113 2.04131 2.11043 2.13112 2.04131 2.12517 2.09300 2.06500 2.12517 2.09300 2.06500 2.12395 2.09337 2.06578 2.12395 2.09337 2.06578 2.09954 2.08742 2.09622 2.09954 2.08742 2.09622 2.10179 2.08577 2.09562 2.10179 2.08577 2.09562 2.07459 2.10412 2.10447 2.07459 2.10412 2.10447 1.01557 -0.93495 -3.11533 -0.93496 -2.88548 1.21733 -3.11535 1.21731 -0.96306 -2.83471 1.30905 -0.78363 -0.74521 -2.88463 1.30587 1.29259 -0.84684 -2.93952 2.86160 0.82416 -1.24986 0.75049 -1.28696 2.92221 -1.25828 2.98746 0.91344 -1.42251 1.69112 0.77801 -2.39155 2.67085 -0.49871 -2.83469 1.30906 -0.78362 -0.74520 -2.88463 1.30588 1.29259 -0.84684 -2.93952 2.86160 0.82415 -1.24986 0.75049 -1.28696 2.92221 -1.25829 2.98744 0.91343 -1.42258 1.69105 0.77794 -2.39161 2.67078 -0.49877 0.47242 -1.60412 2.60334 2.64199 0.56545 -1.51028 -1.57491 2.63173 0.55600 -0.47912 -2.60647 1.59615 1.54354 -0.58381 -2.66438 -2.66870 1.48714 -0.59343 0.47241 -1.60414 2.60332 2.64198 0.56544 -1.51029 -1.57493 2.63171 0.55599 -0.47913 -2.60648 1.59613 1.54353 -0.58383 -2.66440 -2.66871 1.48712 -0.59345 0.00228 2.11943 -2.07642 2.07755 -2.08849 -0.00116 -2.11785 -0.00070 2.08663 0.00230 2.11946 -2.07640 2.07757 -2.08846 -0.00113 -2.11783 -0.00068 2.08666 3.11793 -0.02797 0.00292 3.14020 -3.12035 0.00685 -0.00568 3.12152 3.11794 -0.02797 0.00292 3.14020 -3.12036 0.00685 -0.00568 3.12153 0.00156 3.13991 -3.13578 0.00257 0.00156 3.13991 -3.13579 0.00257 0.00399 3.13954 -3.12343 0.01211 0.00399 3.13954 -3.12343 0.01211 -0.00339 3.13757 3.14146 -0.00077 -0.00339 3.13757 3.14146 -0.00077 0.00068 -3.14028 -3.13483 0.00740 0.00068 -3.14028 -3.13483 0.00740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.004848 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426226e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 11 5 6 12 7 23 24 8 25 26 9 27 28 10 29 30 8 31 32 33 34 10 35 36 37 38 13 15 14 16 17 39 18 40 19 41 20 42 21 43 22 44 21 45 22 46 47 48 1.6067 1.5699 1.5644 1.5552 1.5699 1.5644 1.5552 1.556 1.1024 1.1058 1.5533 1.1061 1.1017 1.556 1.1024 1.1058 1.5533 1.1061 1.1017 1.5661 1.1047 1.1051 1.105 1.1047 1.5661 1.1047 1.1051 1.105 1.1047 1.4223 1.4197 1.4223 1.4197 1.4121 1.0952 1.4121 1.0952 1.4126 1.0943 1.4126 1.0943 1.4131 1.0964 1.4131 1.0964 1.4125 1.0962 1.4125 1.0962 1.0959 1.0959 -DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 23 1 1 1 8 8 25 2 2 2 9 9 27 2 2 2 10 10 29 3 3 3 8 8 31 4 4 4 7 7 33 5 5 5 10 10 35 6 6 6 9 9 37 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 11 4 11 11 5 6 12 6 12 12 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 9 37 38 37 38 38 13 15 15 14 16 16 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 114.2048 112.5213 109.8024 98.9367 109.4088 111.5859 114.2003 112.5305 109.7976 98.9349 109.4137 111.5835 104.8511 114.3118 109.361 111.631 109.6782 106.9759 105.2885 108.0859 114.4337 109.3151 112.7904 106.7981 104.8513 114.3134 109.3605 111.6319 109.6775 106.9745 105.2875 108.0876 114.4339 109.316 112.7876 106.7995 105.4427 110.179 111.3614 110.2876 112.3165 107.2869 104.9912 111.4648 110.5439 112.3543 110.2627 107.2679 105.4419 110.1793 111.3614 110.288 112.3165 107.287 104.9912 111.465 110.5434 112.3543 110.2629 107.268 120.9142 122.1103 116.957 120.9169 122.1074 116.9569 121.7648 119.9179 118.3169 121.7647 119.9186 118.3162 121.694 119.9434 118.3576 121.6942 119.9428 118.3581 120.2942 119.6048 120.1007 120.2943 119.6048 120.1006 120.4226 119.506 120.0705 120.4226 119.5059 120.0706 118.8665 120.5545 120.579 118.8665 120.5545 120.579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 3 4 4 4 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 2 2 3 3 4 4 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 5 5 6 6 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 6 12 5 6 12 5 6 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 13 15 13 15 13 15 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 14 16 14 16 14 16 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 10 35 36 10 35 36 10 35 36 9 37 38 9 37 38 9 37 38 4 33 34 4 33 34 4 33 34 6 37 38 6 37 38 6 37 38 17 39 17 39 19 41 19 41 18 40 18 40 20 42 20 42 21 43 21 43 22 44 22 44 21 45 21 45 22 46 22 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 58.1725 -53.5916 -178.5234 -53.5906 -165.3547 69.7135 -178.5226 69.7133 -55.2185 -162.3896 75.0443 -44.8453 -42.6674 -165.2335 74.8769 74.093 -48.4731 -168.3627 163.9888 47.2456 -71.5903 43.0242 -73.719 167.4452 -72.0617 171.1951 52.3592 -81.5516 96.8362 44.5266 -137.0857 152.9793 -28.633 -162.4004 75.0314 -44.8571 -42.6704 -165.2386 74.8729 74.0882 -48.4801 -168.3685 163.9899 47.2454 -71.5934 43.0277 -73.7168 167.4444 -72.062 171.1936 52.3547 -81.4698 96.9045 44.6025 -137.0232 153.0545 -28.5712 26.9955 -92.0017 149.072 151.2834 32.2862 -86.6401 -90.3322 150.6706 31.7443 -27.5189 -149.4143 91.3778 88.3833 -33.5121 -152.72 -152.9683 85.1363 -34.0716 26.9966 -92.0008 149.0726 151.287 32.2896 -86.637 -90.3301 150.6724 31.7458 -27.5223 -149.4178 91.3744 88.3817 -33.5138 -152.7216 -152.9694 85.1351 -34.0727 0.2152 121.5292 -118.8703 119.1401 -119.5459 0.0547 -121.2432 0.0708 119.6714 0.2167 121.5309 -118.8682 119.1418 -119.544 0.0568 -121.2411 0.0731 119.674 178.6385 -1.6031 0.1706 179.929 -178.775 0.4 -0.3269 178.8482 178.6325 -1.6039 0.1775 179.9411 -178.7704 0.4063 -0.3352 178.8415 0.0865 179.8979 -179.6756 0.1358 0.0852 179.898 -179.6821 0.1307 0.228 179.8786 -178.9597 0.6909 0.2322 179.8811 -178.9571 0.6918 -0.1934 179.7732 179.9961 -0.0373 -0.1965 179.7735 179.9916 -0.0384 0.0399 -179.9267 -179.6087 0.4247 0.0417 -179.9283 -179.6053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.23539999999986 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5.140352 2.179073 7.109867 7.463866 6.735933 5.749027 6.101136 6.833552 6.021693 4.455695 8.008432 8.909904 8.347861 7.397019 5.397355 6.841430 6.081339 4.428273 5.946642 4.998412 4.774227 2.472262 6.059817 4.344098 4.932501 0.000000 5.524575 6.234828 6.229959 6.287952 7.789503 6.330697 6.318153 6.353762 8.492024 7.653273 3.969635 6.019236 3.445977 6.857749 3.447200 5.391100 2.184596 7.128353 2.184296 5.726927 1.095912 6.615661 6.006705 7.289986 7.340448 6.144692 8.258882 8.142093 6.645196 5.532711 5.643621 7.336596 7.383088 5.701919 8.812071 9.459309 8.287337 7.581274 4.333921 7.554532 4.333971 4.965353 2.520087 7.975308 2.519280 5.601498 0.000000 6.234620 5.524579 7.789334 6.330317 6.230195 6.287893 8.491647 7.652783 6.318394 6.353783 6.018931 3.969637 6.858698 3.445977 5.389469 3.447200 7.129357 2.184594 5.725467 2.184297 6.615591 1.095912 8.258731 8.142070 6.644940 5.532176 6.007142 7.290198 7.340395 6.144486 8.811607 9.458973 8.286835 7.580670 5.643962 7.336887 7.383077 5.701864 7.556253 4.333913 4.962386 4.333976 7.977028 2.520085 5.598989 2.519282 7.142401 0.000000 0.3514887 0.2922860 0.2294374 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= 261 263 263 265 265 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 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= 17020 NPrTT= 85618 LenC2= 15813 LenP2D= 51120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.15D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -852.260426233429 -852.399817332937 -0.139391099509 -852.685692362128 -0.285875029190 -852.682605569758 0.003086792370 -852.702742832555 -0.020137262797 -852.704070670703 -0.001327838148 -852.704099419090 -0.000028748388 -852.704104405535 -0.000004986445 -852.704574298358 -0.000469892823 -852.704575330425 -0.000001032067 -852.704575390414 -0.000000059988 -852.704576140127 -0.000000749714 -852.704576163651 -0.000000023523 -852.704576164892 -0.000000001241 -852.704576165063 -0.000000000171 -852.704576165037 0.000000000026 -852.704576165034 0.000000000003 -852.704576165 17 8.495871633184e+02 -5.768229573747e+03 2.171449231834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02029430e-05 -1.72978074e-01 4.99794353e-05 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 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 -0.001989053 -0.013180181 -0.002443294 0.002060700 -0.013136126 0.002454058 -0.016391495 -0.009884248 -0.003646907 -0.008298598 0.007851471 -0.012395835 0.016262792 -0.009884786 0.003615745 0.008256142 0.007792604 0.012431961 -0.016489961 -0.002458267 0.000773932 -0.006875514 0.004275839 -0.012711972 0.016515489 -0.002340735 -0.000710721 0.006881633 0.004277802 0.012590061 0.006773070 -0.030032775 -0.018931386 -0.006813400 -0.030059381 0.018957741 -0.007250240 0.005878077 0.011811138 0.007333392 0.005865856 -0.011905392 -0.004777810 0.010687887 -0.008817936 0.004744791 0.010656456 0.008834336 -0.005273039 0.001917528 0.007832889 0.005202821 0.001914772 -0.007757508 -0.000264314 0.008441848 -0.004467828 0.000291686 0.008433283 0.004448707 -0.007194303 0.012702218 0.003763131 0.007199347 0.012628037 -0.003798322 -0.001904086 0.005280148 0.007632461 0.014283197 -0.001150484 0.001892005 0.008007251 -0.001784072 0.007367690 0.003610438 0.007027369 -0.000281773 0.001924392 0.005282630 -0.007660861 -0.014262016 -0.001129813 -0.001887360 -0.007967778 -0.001766075 -0.007370338 -0.003603260 0.007043710 0.000271932 -0.005993483 0.001964083 0.001402854 -0.002988009 -0.006354297 0.000358732 0.000463382 -0.002755108 -0.006382385 -0.003542915 0.003778431 -0.003726319 0.005964160 0.001933513 -0.001380165 0.003013894 -0.006410653 -0.000351604 -0.000480851 -0.002784786 0.006427243 0.003555869 0.003792673 0.003734440 0.001394700 -0.009468260 -0.000649725 -0.001402759 -0.009421214 0.000678800 0.004930989 -0.003937008 -0.003735751 -0.004930795 -0.003941783 0.003738009 -0.004429740 -0.000372070 0.005149064 0.004426884 -0.000370875 -0.005145193 0.001130804 0.005752275 -0.003351854 -0.001129566 0.005778599 0.003353620 -0.003823635 0.005805915 0.001767876 0.003848795 0.005859973 -0.001777994 0.030059381 0.007872006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.736936644669 -852.736986264534 -0.000049619865 -852.736986366640 -0.000000102106 -852.736986436362 -0.000000069722 -852.736986480634 -0.000000044271 -852.736986483923 -0.000000003290 -852.736986484026 -0.000000000102 -852.736986484057 -0.000000000031 -852.736986484096 -0.000000000040 -852.736986484 9 8.479950153943e+02 -5.697200204957e+03 2.136889520108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -9.913535 -9.913489 -9.905045 -9.905029 -9.898612 -9.898602 -9.897967 -9.897958 -9.897100 -9.897091 -9.894674 -9.894665 -9.892797 -9.892786 -9.885002 -9.885000 -9.882406 -9.882405 -9.882101 -9.882093 -9.881585 -9.881582 -0.786826 -0.768009 -0.753247 -0.738753 -0.681580 -0.669585 -0.665700 -0.665350 -0.638016 -0.634408 -0.627944 -0.597767 -0.550356 -0.539198 -0.534216 -0.533383 -0.501687 -0.498937 -0.489305 -0.476266 -0.458682 -0.445803 -0.433693 -0.412868 -0.412120 -0.399455 -0.397963 -0.394105 -0.393117 -0.372710 -0.368750 -0.366301 -0.365842 -0.350175 -0.344131 -0.338616 -0.325978 -0.318180 -0.313132 -0.310479 -0.309311 -0.303797 -0.289463 -0.289034 -0.286545 -0.284922 -0.281718 -0.277281 -0.271825 -0.265109 -0.263402 -0.256527 -0.254098 -0.219655 -0.215816 -0.208604 -0.208353 -0.033370 -0.032132 -0.027366 -0.026066 0.068391 0.073907 0.087980 0.089344 0.098602 0.103440 0.104954 0.108071 0.116046 0.118646 0.120140 0.120455 0.126536 0.133618 0.138992 0.139208 0.140902 0.141861 0.144229 0.145868 0.153608 0.161417 0.164388 0.169137 0.182580 0.184827 0.191862 0.195346 0.200235 0.204425 0.208901 0.218721 0.219348 0.226705 0.233243 0.234185 0.242170 0.247360 0.247701 0.254597 0.259240 0.266546 0.270008 0.271760 0.277607 0.279941 0.281703 0.288714 0.290717 0.292269 0.295022 0.297114 0.310619 0.312727 0.324120 0.331135 0.334128 0.339709 0.353749 0.354448 0.357737 0.370203 0.370774 0.372966 0.374471 0.380088 0.385440 0.389994 0.390789 0.394718 0.402864 0.408168 0.408703 0.418832 0.420390 0.436866 0.441005 0.442496 0.445935 0.447095 0.455688 0.461513 0.467548 0.476321 0.476541 0.481325 0.482576 0.499728 0.510660 0.513843 0.519571 0.539308 0.544146 0.546552 0.563211 0.575177 0.591521 0.592889 0.611678 0.612940 0.629409 0.633280 0.643093 0.654994 0.667289 0.670497 0.685868 0.686982 0.697105 0.702565 0.720168 0.725580 0.754779 0.765578 0.778637 0.784835 0.812562 0.830335 0.864802 0.872080 0.899583 0.922601 0.928369 0.945713 0.966063 0.969615 0.986086 0.989567 1.003367 1.005119 1.008208 1.016686 1.020667 1.044974 1.047656 1.051177 1.067096 1.075226 1.085606 1.102624 1.121164 1.134481 1.146784 1.159051 1.164407 1.181217 1.194470 1.211040 1.230613 1.231751 1.260955 1.264195 1.282824 1.287961 1.293076 1.322432 1.350013 1.355243 1.364147 1.412479 1.417009 1.464857 1.483116 1.541591 1.568839 1.575264 1.601676 22.327075 22.382404 22.530091 22.564336 22.572263 22.576776 22.593954 22.595039 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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 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 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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 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 1.17443 0.81377 0.71770 0.61376 0.84085 0.84995 0.85931 -0.02557 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0.75024 0.55471 0.81795 0.91406 0.88767 0.16246 0.12187 0.18062 1.17437 0.81396 0.75212 0.56092 0.81898 0.89741 0.89983 0.20117 0.02719 0.22868 1.17437 0.81396 0.75211 0.56095 0.81883 0.89737 0.90002 0.20117 0.02722 0.22865 1.17440 0.81410 0.75187 0.54085 0.81651 0.89757 0.89396 0.21707 0.00699 0.16356 1.17440 0.81410 0.75186 0.54088 0.81636 0.89753 0.89416 0.21708 0.00710 0.16344 1.17441 0.81410 0.75299 0.53841 0.81052 0.91113 0.88497 0.15725 0.13886 0.07633 1.17441 0.81410 0.75299 0.53843 0.81039 0.91107 0.88515 0.15749 0.13883 0.07611 1.17441 0.81416 0.75368 0.54440 0.81738 0.90965 0.87818 0.19374 0.12019 0.04221 1.17441 0.81416 0.75368 0.54442 0.81725 0.90961 0.87835 0.19394 0.12027 0.04191 0.51900 0.26075 0.51724 0.27366 0.51799 0.26410 0.51907 0.24582 0.51899 0.26073 0.51724 0.27368 0.51799 0.26409 0.51908 0.24587 0.51559 0.24995 0.51573 0.28647 0.51576 0.28797 0.51612 0.25066 0.51559 0.24995 0.51573 0.28647 0.51576 0.28796 0.51613 0.25064 0.51954 0.25823 0.51955 0.25808 0.51842 0.25220 0.51842 0.25220 0.51704 0.26080 0.51704 0.26079 0.51680 0.26128 0.51680 0.26128 0.51628 0.25830 0.51628 0.25830 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 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 0.253558 0.253582 -0.576803 -0.553689 -0.576715 -0.553747 -0.431208 -0.435739 -0.431224 -0.435696 0.414859 0.414926 -0.377813 -0.377907 -0.374626 -0.374652 -0.276886 -0.276907 -0.258953 -0.258961 -0.248006 -0.248002 0.220255 0.209108 0.217909 0.235102 0.220281 0.209086 0.217922 0.235058 0.234464 0.197801 0.196272 0.233220 0.234460 0.197800 0.196281 0.233232 0.222229 0.222379 0.229380 0.229374 0.222155 0.222168 0.221922 0.221918 0.225416 0.225417 0.00000 8.20505547e-05 -1.80297252e-01 2.84429311e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.4583 0.0000 0.4583 -135.4400 -124.4761 -127.1428 0.0042 -5.5168 -0.0017 -6.4204 4.5435 1.8769 0.0042 -5.5168 -0.0017 -0.0444 51.4775 -0.0104 0.0095 24.6686 0.0288 0.0178 13.8167 -0.0033 -4.3932 -3694.3973 -2687.9901 -1557.5189 -0.0506 -229.4892 -0.0117 0.0460 -173.7485 0.0547 -986.3539 -812.5111 -706.7202 0.0418 -47.4094 0.0389 0 -852.7369865 3.176E-9 1.778E-5 -4.7733937,3.3779944,1.3953993,0.003105,-4.1016134,-0.0012445 C01 [X(C22H26)] 0.0000821 -0.1802973 0.0000028 @ -0.000055536 0.000031314 0.000024553 0.000054085 0.000032494 -0.000016607 0.000002187 0.000025072 0.000046234 -0.000023226 0.000033983 -0.000061000 0.000013925 0.000034796 -0.000048683 0.000005609 0.000034937 0.000049459 -0.000002595 -0.000046948 -0.000022163 0.000021877 0.000012432 0.000014202 0.000002846 -0.000045238 0.000021597 -0.000022648 0.000006794 -0.000011586 0.000020308 -0.000017936 -0.000016931 -0.000038337 -0.000010032 0.000018893 0.000009539 0.000004123 0.000003337 -0.000000193 -0.000006592 -0.000000294 -0.000004061 -0.000001458 0.000006947 0.000015421 -0.000006038 -0.000009167 -0.000007102 0.000012165 -0.000012073 0.000007480 0.000007859 0.000013083 0.000009598 -0.000016779 -0.000004406 -0.000010977 -0.000014895 0.000001987 -0.000008828 0.000003404 0.000007882 0.000006717 0.000007795 -0.000004801 0.000004532 -0.000020739 -0.000020706 0.000011183 -0.000005961 -0.000029689 0.000004552 -0.000019474 0.000018787 -0.000013654 -0.000005296 0.000017461 0.000005438 -0.000005382 0.000012803 -0.000013851 -0.000006160 0.000030042 -0.000006596 -0.000018280 -0.000021778 -0.000006892 -0.000005500 -0.000019879 0.000012022 0.000012041 -0.000005055 -0.000003404 0.000011860 0.000003350 0.000008275 0.000001132 -0.000002033 -0.000003071 -0.000006210 -0.000002238 -0.000012187 0.000012365 0.000005317 0.000003590 0.000012247 -0.000002738 -0.000008538 0.000001136 0.000001970 0.000004337 -0.000008477 0.000002795 -0.000004485 0.000010529 0.000002962 0.000015986 -0.000001974 0.000008876 0.000016368 -0.000011570 -0.000012111 -0.000010644 -0.000006815 0.000010660 0.000004891 -0.000007851 -0.000001437 -0.000004686 -0.000008474 0.000001821 -0.000000839 0.000000447 -0.000004105 0.000001160 0.000001163 0.000003859 0.000002449 -0.000002794 -0.000011346 -0.000002027 -0.000003216 0.000011948 264.23539999999986 AuxInfo=1/0/N:21,22,17,19,18,20,7,8,9,10,13,15,14,16,3,4,5,6,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:48CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000143614 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23539999999986 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,7,8,9,10,13,15,14,16,3,4,5,6,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:48CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7619.inp" -scrdir="/scratch/" chk=000143614-Freq.chk nprocshared=8 mem=21GB #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 000143614 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000506 0.000135 0.060410 0.016709 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.257432e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.5786438774 272 632 272 79 79 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 0 264.23539999999986 AuxInfo=1/0/N:21,22,17,19,18,20,7,8,9,10,13,15,14,16,3,4,5,6,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:48CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.606735 0.000000 1.569884 2.667301 0.000000 1.564400 2.637135 2.382205 0.000000 2.667233 1.569885 3.211375 3.130785 0.000000 2.637282 1.564407 3.131085 4.010880 2.382181 0.000000 2.477449 3.938873 1.555973 2.474643 4.453937 4.627098 0.000000 2.478217 3.927839 2.484231 1.553298 4.419447 5.055403 1.566090 0.000000 3.938866 2.477451 4.454085 4.626791 1.555971 2.474641 5.848334 5.938482 0.000000 3.927917 2.478205 4.419736 5.055238 2.484214 1.553298 5.938713 6.264927 1.566088 0.000000 1.555205 2.587150 2.550656 2.579954 4.011620 3.198823 3.063004 3.079667 5.042127 4.645789 0.000000 2.587075 1.555209 4.011610 3.198559 2.550737 2.579925 5.042016 4.645571 3.063036 3.079615 2.986122 0.000000 2.591246 3.353014 2.997983 3.867281 4.793252 3.294645 3.615540 4.122345 5.577499 4.812217 1.422332 3.898913 0.000000 3.352189 2.591285 4.792663 3.293284 2.998709 3.867554 5.576389 4.810721 3.616684 4.123152 3.897797 1.422332 5.047791 0.000000 2.604141 3.508641 3.776796 2.969333 4.900862 4.346422 3.910079 3.421322 5.942690 5.652358 1.419720 3.312244 2.422690 3.865303 0.000000 3.509140 2.604109 4.901277 4.346866 3.776496 2.968919 5.943305 5.653012 3.909296 3.420377 3.313242 1.419722 3.867663 2.422691 3.445413 0.000000 3.900530 4.602650 4.356028 5.017256 6.109715 4.466272 4.737349 5.148273 6.796976 5.897867 2.476237 4.839534 1.412110 5.943282 2.810054 4.459824 0.000000 4.601966 3.900558 6.109181 4.465148 4.356632 5.017444 6.795930 5.896486 4.738328 5.148937 4.838502 2.476239 5.943411 1.412112 4.457344 2.810053 6.602849 0.000000 3.908568 4.718329 4.925743 4.358851 6.195524 5.294097 4.964712 4.601681 7.102213 6.605453 2.473493 4.379947 2.807410 4.975000 1.412556 4.099316 2.432955 5.300283 0.000000 4.718632 3.908548 6.195792 5.294375 4.925594 4.358538 7.102615 6.605889 4.964174 4.600979 4.380579 2.473495 4.977013 2.807412 4.098877 1.412556 5.302545 2.432955 4.487044 0.000000 4.428675 5.180034 5.171760 5.226419 6.723918 5.355163 5.324399 5.357705 7.487342 6.722696 2.873727 5.052855 2.450337 5.922993 2.451759 4.572522 1.413117 6.331524 1.412494 5.086808 0.000000 5.179840 4.428678 6.723773 5.354792 5.171979 5.226363 7.487009 6.722249 5.324613 5.357716 5.052589 2.873728 5.923987 2.450337 4.570927 2.451758 6.332555 1.413115 5.085463 1.412495 5.963889 0.000000 2.259366 3.097219 1.102372 3.396794 3.781834 3.011924 2.213790 3.421024 4.750366 4.377281 2.767897 4.468449 2.651160 5.472788 4.132142 5.114963 3.952404 6.754033 5.069462 6.466892 5.008677 7.192595 0.000000 2.199600 2.793429 1.105767 2.717635 2.752042 3.237471 2.191464 2.980208 3.980906 4.218150 3.500861 4.260315 3.994199 4.918709 4.691303 5.315417 5.384310 6.309481 5.921366 6.624970 6.221624 7.060313 1.774751 0.000000 2.178362 2.748855 2.688122 1.106127 2.634534 4.140450 2.948100 2.184685 4.176589 4.916317 3.514588 3.434604 4.721259 3.335391 4.013665 4.764046 5.965131 4.594208 5.419386 5.721144 6.266662 5.662497 3.760094 2.553372 0.000000 2.255449 3.035586 3.402008 1.101741 3.630689 4.518593 3.427346 2.225394 5.015155 5.469628 2.836477 3.033790 4.248509 2.783995 2.704438 4.095576 5.210384 3.719769 4.044829 4.786196 5.138975 4.640586 4.341273 3.784473 1.772494 0.000000 3.097056 2.259385 3.781656 3.011431 1.102368 3.396792 4.749953 4.376711 2.213794 3.421026 4.468384 2.768074 5.473219 2.652052 5.114548 4.132037 6.754463 3.953197 6.466637 5.069517 7.192713 5.009085 4.551871 3.303458 2.283969 3.313497 0.000000 2.793406 2.199594 2.752063 3.237354 1.105766 2.717560 3.980831 4.218005 2.191452 2.980163 4.260305 3.500925 4.918911 3.994755 5.315251 4.691059 6.309649 5.384812 6.624843 5.921245 7.060331 6.221815 3.303613 1.983037 2.637948 4.003023 1.774732 0.000000 2.749079 2.178390 2.634969 4.140597 2.688094 1.106127 4.177066 4.916652 2.948095 2.184697 3.434886 3.514583 3.336292 4.721471 4.763913 4.013387 4.594914 5.965277 5.721069 5.419152 5.662762 6.266616 2.284640 2.638138 4.221172 4.869700 3.760064 2.553281 0.000000 3.035787 2.255456 3.631033 4.518684 3.401987 1.101739 5.015588 5.469934 3.427326 2.225357 3.034171 2.836407 2.785880 4.248541 4.095098 2.704102 3.721347 5.210336 4.785899 4.044509 4.641118 5.138785 3.313996 4.003158 4.869633 4.910721 4.341285 3.784404 1.772508 0.000000 2.993423 4.520434 2.197110 3.219609 5.287648 5.031985 1.104703 2.207429 6.600581 6.470291 3.021529 5.525405 3.260202 6.177498 3.782212 6.215109 4.149344 7.308076 4.570033 7.341600 4.737075 7.840340 2.412526 3.061859 3.903466 4.010870 5.668521 4.882504 4.574631 5.198196 0.000000 3.408030 4.715676 2.212422 3.253869 4.938859 5.327762 1.105057 2.233405 6.317069 6.524497 4.148367 5.929008 4.606299 6.398202 5.007955 6.913707 5.722767 7.663849 6.050117 8.102145 6.370255 8.444612 2.752844 2.398659 3.430670 4.246477 5.194602 4.259575 4.725770 5.824483 1.779616 0.000000 3.409382 4.702226 3.264936 2.211279 4.892087 5.896040 2.233797 1.104950 6.445993 6.978251 4.167263 5.409181 5.219315 5.359679 4.424096 6.529368 6.243898 6.418970 5.591366 7.428877 6.412509 7.390722 4.246348 3.467898 2.399117 2.756338 4.664936 4.598016 5.715967 6.422518 2.962465 2.405954 0.000000 2.993512 4.505305 3.226141 2.199408 5.243806 5.611280 2.207102 1.104691 6.718729 6.912428 3.045563 4.980231 4.057106 5.129506 2.993838 5.796875 4.822475 6.033289 3.963095 6.614173 4.791684 6.728973 3.993050 3.930126 3.066041 2.442795 5.201450 5.170072 5.561781 5.839866 2.331709 2.962553 1.779304 0.000000 4.520375 2.993419 5.287730 5.031556 2.197112 3.219623 6.600470 6.469917 1.104702 2.207433 5.525491 3.021571 6.178752 3.261624 6.214319 3.781339 7.309309 4.150613 7.341082 4.569423 7.840736 4.737381 5.668873 4.882535 4.574031 5.197609 2.412554 3.061857 3.903472 4.010867 7.357496 7.130412 6.945169 7.182107 0.000000 4.715680 3.408033 4.939028 5.327483 2.212420 3.253853 6.317090 6.524278 1.105057 2.233403 5.929114 4.148406 6.399171 4.607503 6.913191 5.007150 7.664773 5.723858 8.101799 6.049543 8.444907 6.370508 5.195056 4.259669 4.725322 5.824084 2.752828 2.398650 3.430644 4.246442 7.130549 6.616704 6.919793 7.402594 1.779617 0.000000 4.702367 3.409389 4.892487 5.895965 3.264933 2.211280 6.446375 6.978378 2.233796 1.104950 5.409449 4.167211 5.361152 5.220140 6.528830 4.423123 6.420344 6.244593 7.428512 5.590582 7.391185 6.412492 4.665654 4.598242 5.715713 6.422293 4.246348 3.467870 2.399141 2.756294 6.945719 6.920175 7.672882 7.672427 2.962459 2.405953 0.000000 4.505328 2.993462 5.244042 5.611024 3.226114 2.199402 6.718900 6.912347 2.207104 1.104693 4.980423 3.045441 5.131272 4.057921 5.795977 2.992605 6.035000 4.823162 6.613551 3.962140 6.729507 4.791617 5.201964 5.170177 5.561360 5.839441 3.993057 3.930078 3.066050 2.442743 7.182431 7.402757 7.672213 7.449907 2.331719 2.962569 1.779306 0.000000 2.794385 3.377975 2.729774 4.228334 4.638578 2.926967 3.602138 4.453378 5.303198 4.431138 2.185468 4.256983 1.095176 5.505389 3.424647 4.318439 2.158850 6.534235 3.902268 5.567395 3.429880 6.571297 2.027854 3.602269 4.908087 4.818646 5.471366 4.589676 2.665625 2.490660 3.313907 4.434031 5.495013 4.602625 6.052790 5.992534 4.783076 4.898002 0.000000 3.376612 2.794459 4.637548 2.924536 2.731059 4.228845 5.301284 4.428510 3.604141 4.454787 4.255226 2.185476 5.504622 1.095175 4.315545 3.424652 6.533290 2.158844 5.564779 3.902269 6.569554 3.429874 5.470617 4.589289 2.663926 2.487360 2.029507 3.603258 4.908502 4.818811 6.050673 5.990841 4.780447 4.894966 3.316320 4.436199 5.496506 4.604037 5.885293 0.000000 2.816908 3.643275 4.118954 2.627218 4.830619 4.786197 4.130004 3.231502 5.963452 5.939917 2.182691 3.231171 3.424361 3.363044 1.094329 3.602900 3.903946 3.852602 2.159004 4.066369 3.430186 4.188714 4.709232 4.887159 3.610301 1.994810 4.803723 5.321889 5.273136 4.719622 4.206438 5.169653 4.069729 2.799982 6.106353 6.934031 6.903239 6.071043 4.345937 3.691131 0.000000 3.644254 2.816841 4.831442 4.787149 4.118329 2.626414 5.964739 5.941293 4.128553 3.229708 3.233151 2.182687 3.366675 3.424358 3.604049 1.094330 3.856534 3.903946 4.068080 2.159009 4.191683 3.430189 4.804541 5.322181 5.273535 4.720668 4.708855 4.886619 3.609761 1.994194 6.108008 6.935120 6.904426 6.072867 4.204886 5.168118 4.067852 2.797705 3.695141 4.345939 4.061122 0.000000 4.764766 5.369221 4.997941 5.979665 6.830837 4.952489 5.423620 6.040232 7.386921 6.327066 3.461214 5.700479 2.173875 6.891777 3.906336 5.221549 1.096367 7.557103 3.431006 6.067125 2.180121 7.202608 4.383951 5.987403 6.881317 6.254207 7.573543 6.959720 4.964157 4.111274 4.749489 6.316468 7.124036 5.750864 7.958410 8.192046 6.692392 6.456445 2.473252 7.501421 5.000287 4.455513 0.000000 5.368259 4.764804 6.830039 4.950899 4.998775 5.979974 7.385362 6.325011 5.425060 6.041254 5.699004 3.461216 6.891387 2.173876 5.218563 3.906335 7.556498 1.096366 6.064216 3.431006 7.200912 2.180118 7.572887 6.959450 4.963181 4.109064 4.384997 5.988116 6.881561 6.254211 7.956562 8.190649 6.690317 6.453862 4.751343 6.318127 7.125147 5.751946 7.501894 2.473241 4.451100 5.000286 8.544602 0.000000 4.776464 5.543835 5.868041 4.974149 6.965953 6.239174 5.777973 5.195829 7.880539 7.469008 3.457630 4.989816 3.903485 5.346749 2.173044 4.659729 3.430711 5.420615 1.096169 4.743712 2.179072 5.138073 6.101223 6.833826 6.022054 4.456115 7.109423 7.463662 6.735673 5.748332 5.398400 6.842446 6.082612 4.429743 8.007405 8.909203 8.347046 7.395777 4.998412 5.943529 2.472255 4.775262 4.344099 6.055962 0.000000 5.544381 4.776431 6.966436 6.239777 5.867725 4.973684 7.881341 7.469912 5.777057 5.194720 4.990917 3.457631 5.349338 3.903487 4.659946 2.173042 5.423726 3.430710 4.744521 1.096168 5.140351 2.179073 7.109867 7.463866 6.735933 5.749027 6.101137 6.833553 6.021693 4.455696 8.008432 8.909905 8.347861 7.397019 5.397356 6.841431 6.081339 4.428273 5.946642 4.998412 4.774227 2.472262 6.059817 4.344098 4.932502 0.000000 5.524575 6.234829 6.229959 6.287952 7.789504 6.330698 6.318153 6.353763 8.492025 7.653273 3.969635 6.019236 3.445977 6.857750 3.447200 5.391099 2.184596 7.128353 2.184296 5.726926 1.095912 6.615661 6.006705 7.289986 7.340448 6.144692 8.258883 8.142093 6.645196 5.532711 5.643621 7.336597 7.383088 5.701919 8.812071 9.459309 8.287336 7.581274 4.333921 7.554532 4.333971 4.965353 2.520088 7.975307 2.519280 5.601498 0.000000 6.234620 5.524578 7.789334 6.330317 6.230195 6.287893 8.491647 7.652783 6.318393 6.353783 6.018930 3.969637 6.858698 3.445977 5.389469 3.447200 7.129357 2.184594 5.725466 2.184297 6.615590 1.095912 8.258730 8.142070 6.644939 5.532176 6.007142 7.290198 7.340395 6.144486 8.811607 9.458973 8.286835 7.580670 5.643962 7.336887 7.383077 5.701864 7.556253 4.333913 4.962385 4.333976 7.977027 2.520084 5.598989 2.519282 7.142400 0.000000 C22H26 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 0 264.23539999999986 AuxInfo=1/0/N:21,22,17,19,18,20,7,8,9,10,13,15,14,16,3,4,5,6,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:48CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3514887 0.2922860 0.2294373 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= 17020 NPrTT= 85618 LenC2= 15813 LenP2D= 51120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.15D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -852.339154061981 -852.467196069893 -0.128042007913 -852.726851471663 -0.259655401770 -852.719741386938 0.007110084725 -852.735839075835 -0.016097688897 -852.736806136442 -0.000967060607 -852.736831896373 -0.000025759931 -852.736842860007 -0.000010963634 -852.736917546661 -0.000074686654 -852.736918510825 -0.000000964164 -852.736918409699 0.000000101126 -852.736918679116 -0.000000269417 -852.736918691039 -0.000000011923 -852.736918692084 -0.000000001045 -852.736918692201 -0.000000000117 -852.736918692207 -0.000000000006 -852.736918692 16 8.479951625688e+02 -5.697199820094e+03 2.136889094956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 2818572288 MDV= 2129064671 LenX= 2129064671 LenY= 2128990246 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449726. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.85D+02 8.21D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.20D+01 1.48D+00. 144 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.08D-01 6.67D-02. 144 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 6.39D-05 5.51D-04. 68 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.55D-08 8.65D-06. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.39D-12 8.47D-08. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.19D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 651 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.745 -0.019 240.258 -18.714 0.004 207.474 310.976 -0.064 449.732 -66.604 0.018 422.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5190.500S 2017-07-19T09:33:37.000+02:00 -9.91354 -9.91349 -9.90506 -9.90505 -9.89862 -9.89861 -9.89798 -9.89797 -9.89712 -9.89711 -9.89468 -9.89467 -9.89282 -9.89281 -9.88499 -9.88499 -9.88238 -9.88238 -9.88210 -9.88209 -9.88157 -9.88157 -0.78683 -0.76802 -0.75325 -0.73874 -0.68159 -0.66959 -0.66571 -0.66537 -0.63802 -0.63440 -0.62794 -0.59776 -0.55036 -0.53921 -0.53423 -0.53339 -0.50169 -0.49893 -0.48930 -0.47627 -0.45869 -0.44580 -0.43367 -0.41286 -0.41212 -0.39946 -0.39797 -0.39411 -0.39312 -0.37271 -0.36876 -0.36630 -0.36585 -0.35017 -0.34413 -0.33861 -0.32599 -0.31818 -0.31314 -0.31049 -0.30931 -0.30380 -0.28947 -0.28902 -0.28654 -0.28492 -0.28171 -0.27728 -0.27183 -0.26510 -0.26340 -0.25652 -0.25409 -0.21967 -0.21583 -0.20861 -0.20837 -0.03339 -0.03214 -0.02738 -0.02607 0.06840 0.07391 0.08800 0.08935 0.09860 0.10344 0.10495 0.10807 0.11603 0.11864 0.12014 0.12046 0.12654 0.13364 0.13899 0.13922 0.14089 0.14185 0.14423 0.14587 0.15361 0.16143 0.16438 0.16914 0.18258 0.18482 0.19186 0.19537 0.20022 0.20442 0.20891 0.21872 0.21934 0.22670 0.23325 0.23417 0.24217 0.24734 0.24769 0.25461 0.25924 0.26656 0.27000 0.27175 0.27760 0.27994 0.28170 0.28872 0.29070 0.29226 0.29502 0.29710 0.31058 0.31272 0.32410 0.33113 0.33415 0.33971 0.35374 0.35444 0.35771 0.37022 0.37078 0.37295 0.37446 0.38010 0.38543 0.38998 0.39083 0.39471 0.40286 0.40814 0.40868 0.41879 0.42037 0.43686 0.44098 0.44250 0.44593 0.44710 0.45569 0.46150 0.46754 0.47630 0.47655 0.48132 0.48257 0.49972 0.51068 0.51383 0.51956 0.53927 0.54416 0.54657 0.56323 0.57521 0.59149 0.59294 0.61164 0.61294 0.62940 0.63327 0.64309 0.65495 0.66731 0.67050 0.68595 0.68699 0.69711 0.70252 0.72016 0.72557 0.75479 0.76560 0.77865 0.78481 0.81254 0.83027 0.86478 0.87205 0.89960 0.92260 0.92837 0.94571 0.96607 0.96961 0.98610 0.98957 1.00338 1.00514 1.00822 1.01670 1.02067 1.04498 1.04766 1.05117 1.06708 1.07523 1.08560 1.10260 1.12116 1.13448 1.14680 1.15903 1.16438 1.18122 1.19448 1.21105 1.23061 1.23176 1.26096 1.26419 1.28285 1.28795 1.29309 1.32245 1.35004 1.35525 1.36416 1.41249 1.41702 1.46491 1.48312 1.54159 1.56884 1.57527 1.60169 22.32707 22.38239 22.53009 22.56433 22.57228 22.57677 22.59396 22.59503 22.63205 22.64341 22.65707 22.67056 22.67691 22.69261 22.69678 22.71217 22.72531 22.73327 22.75604 22.76633 22.80351 22.81245 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 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 0.254248 0.254276 -0.576805 -0.553848 -0.576716 -0.553904 -0.431067 -0.435777 -0.431084 -0.435735 0.414144 0.414202 -0.377672 -0.377763 -0.374482 -0.374504 -0.276943 -0.276964 -0.258978 -0.258987 -0.248011 -0.248006 0.220242 0.209091 0.217887 0.235127 0.220268 0.209069 0.217900 0.235082 0.234414 0.197765 0.196278 0.233221 0.234410 0.197763 0.196288 0.233233 0.222213 0.222362 0.229338 0.229332 0.222171 0.222184 0.221955 0.221952 0.225414 0.225416 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 C C C C C C C C C C C C C C C C C C C C C C 0.254248 0.254276 -0.147472 -0.100834 -0.147380 -0.100922 0.001112 -0.006278 0.001090 -0.006214 0.414144 0.414202 -0.155458 -0.155401 -0.145145 -0.145172 -0.054772 -0.054780 -0.037023 -0.037035 -0.022596 -0.022590 0.00000 -7.27947498e-05 -1.79636279e-01 2.69662887e-05 2.03745416e+02 -1.94037258e-02 2.40258042e+02 -1.87141943e+01 4.10446345e-03 2.07473889e+02 -12.8035 0.0001 0.0004 0.0007 6.7066 7.0174 22.9652 36.1288 52.7946 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 22.8871 36.0367 52.7915 69.0367 77.9816 104.4774 112.4700 141.2423 153.0789 193.2821 232.6901 246.0132 248.8249 271.8967 274.4234 303.1549 363.8249 366.3172 402.6671 403.8293 416.4953 454.3967 500.3887 513.2357 541.9525 566.0888 617.0769 617.3277 629.0059 631.0904 673.8466 686.2143 703.4555 704.5472 740.1760 762.7797 780.9507 784.5487 814.8697 820.6191 824.9126 848.0611 849.1042 859.7570 888.6717 893.6140 904.9984 914.0872 937.4333 958.4327 963.6538 972.3254 973.0165 975.9694 985.2630 989.8805 990.8253 992.2798 993.7008 1027.1610 1028.4937 1031.9976 1032.1619 1038.2936 1066.3494 1073.0288 1073.4398 1083.2892 1112.3811 1123.0714 1129.7929 1135.4397 1171.3682 1172.4183 1180.7229 1185.0077 1185.1563 1202.7237 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