Gaussian 09 GINC-KIMIK2068 CBGUSER 000055693 EM64L-G09RevD.01 25-May-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 317.2286031999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1083.inp" -scrdir="/scratch/" chk=000055693.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055693 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 6 12 12 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 16 18 17 19 20 38 21 39 22 40 23 41 24 42 25 43 24 44 25 45 46 47 1.3772 1.4229 1.3722 1.2241 1.4813 1.4798 1.479 1.5395 1.5353 1.5388 1.0949 1.5393 1.0984 1.5379 1.0965 1.0964 1.5371 1.0962 1.0966 1.0937 1.0977 1.0973 1.0971 1.0973 1.0973 1.5364 1.5336 1.534 1.3743 1.3744 1.3742 1.3741 1.3949 1.0829 1.3949 1.0833 1.395 1.0853 1.3949 1.0849 1.3947 1.0861 1.3948 1.0861 1.395 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 10 6 6 6 7 7 8 2 2 2 5 5 9 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 8 8 36 2 2 3 1 1 1 12 12 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 12 10 11 11 7 8 26 8 26 26 5 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 3 13 13 12 14 15 14 15 15 16 18 18 17 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47 115.8554 109.0063 108.5878 108.8116 107.3757 108.6798 111.2705 107.4871 111.7594 110.1235 110.5128 109.3757 108.4319 109.3769 108.7614 110.3716 109.2298 110.1023 110.2325 109.9962 109.9722 107.2901 109.358 110.4731 109.9824 110.0507 109.8477 107.1043 111.6251 107.7039 108.3828 113.6981 109.443 105.7028 111.9604 109.6968 109.6906 109.9515 109.857 105.4811 111.8382 109.7142 109.7681 109.9543 109.9038 105.4663 124.9579 109.4865 125.5398 105.9015 108.1901 109.534 111.6061 110.3594 111.0785 118.4753 118.4835 123.0412 118.4556 118.4746 123.0698 118.4859 123.4466 118.0573 118.466 123.3454 118.179 118.4722 122.1082 119.4188 118.461 122.5466 118.9924 119.9978 120.007 119.9949 119.9998 120.0221 119.9776 119.9974 120.0043 119.9982 119.9981 120.0154 119.9865 120.0056 120.0035 119.9909 120.0053 119.9985 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 2 2 2 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 2 3 3 3 1 1 12 12 15 15 1 1 12 12 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 2 2 2 2 2 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 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 23 23 23 23 6 6 6 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 9 27 3 13 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 2 9 27 2 9 27 2 9 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 1 14 15 1 14 15 16 18 16 18 16 18 17 19 17 19 17 19 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 47 -179.6365 -59.1666 61.2421 -0.003 178.6175 -56.7503 177.7717 63.8517 61.652 -63.826 -177.746 60.4261 -61.9269 -177.3456 -57.8356 179.8113 64.3927 -58.7559 178.9581 63.5035 59.7694 -62.5166 -177.9712 -178.8992 60.6316 -59.9777 65.1142 -55.3549 -175.9642 -56.3079 -176.777 62.6137 -57.1909 -178.0765 63.7465 59.5809 -61.3047 -179.4817 -179.4791 59.6353 -58.5417 58.1779 -63.0916 178.8864 -57.7367 -179.0063 62.9718 -179.7003 59.0301 -58.9918 -124.8834 -2.7932 115.1365 -3.7224 118.3677 -123.7025 115.9002 -122.0096 -4.0799 -2.1949 120.0128 -124.3281 118.7553 -119.037 -3.3779 -123.2907 -1.083 114.5761 -1.2359 120.9126 -123.4177 120.2892 -117.5623 -1.8926 -122.0264 0.1221 115.7919 58.9047 -58.6084 177.3653 -122.4848 120.0021 -4.0241 -149.7461 30.2371 -33.6211 146.3621 89.9992 -90.0176 -179.4572 0.5226 64.3275 -115.6928 -60.0024 119.9773 179.9905 -1.1971 0.0082 178.8205 -179.9862 0.3381 -0.0039 -179.6795 179.9858 -1.1647 0.0071 178.8565 -179.9796 0.0142 -0.0009 179.993 -0.0076 179.7711 -178.8846 0.894 -0.0044 179.7375 -178.9141 0.8279 -0.0011 -179.9041 179.6835 -0.2195 -0.0079 -179.9838 179.998 0.0221 0.003 179.9291 -179.7757 0.1504 -0.0041 179.9392 -179.7462 0.1972 0.0014 -179.9247 179.9045 -0.0217 0.0104 -179.933 179.9863 0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16555 LenP2D= 51994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00209 0.00332 0.00433 0.00653 0.00682 0.01371 0.01611 0.01679 0.02148 0.02154 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02208 0.02220 0.02238 0.02274 0.02294 0.02308 0.02331 0.02346 0.02357 0.02382 0.02626 0.03024 0.03522 0.03789 0.04055 0.04353 0.04553 0.04643 0.04825 0.04940 0.05148 0.05422 0.05623 0.05833 0.06114 0.06824 0.06945 0.07561 0.07624 0.07743 0.08051 0.08301 0.08611 0.08703 0.09012 0.09219 0.09323 0.09491 0.09793 0.10180 0.11341 0.13060 0.14071 0.15362 0.15956 0.15977 0.15995 0.16000 0.16000 0.16003 0.16018 0.16026 0.16085 0.18130 0.18499 0.20316 0.21139 0.21963 0.22008 0.22037 0.22094 0.22607 0.23397 0.23672 0.25199 0.25283 0.25683 0.26228 0.26438 0.27088 0.27644 0.27838 0.28424 0.28677 0.30084 0.31511 0.32693 0.32929 0.33128 0.33838 0.33948 0.33988 0.33991 0.34008 0.34017 0.34055 0.34076 0.34123 0.34202 0.34379 0.34646 0.35069 0.35265 0.35267 0.35270 0.35270 0.35274 0.35359 0.35403 0.35610 0.36020 0.37236 0.40301 0.42467 0.42612 0.43362 0.43756 0.44288 0.46279 0.46455 0.46564 0.47191 0.48970 0.49476 0.49929 0.51049 0.57949 0.91376 RFO step: Lambda=-2.09604986D-08. 1 2 3 0.00160607 0.00000133 0.00000000 0.00000078 0.00000008 0.00000008 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 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1.88858 1.91551 1.90146 1.94003 1.93833 1.87972 1.94216 1.89520 1.90278 1.91431 1.92756 1.88048 1.94223 1.88496 1.87996 1.93938 1.93884 1.87571 1.94377 1.88075 1.87842 1.94412 1.93694 1.87680 2.16758 1.95971 2.15455 1.87719 1.85563 1.86013 1.99437 1.87610 1.99263 2.15991 2.04152 2.08141 2.11352 2.07815 2.09083 2.09520 2.09340 2.09454 2.09409 2.09353 2.09556 2.10253 2.08306 2.09745 2.09479 2.08460 2.10360 2.10444 2.08312 2.09563 2.09938 2.08810 2.09570 2.09809 2.08828 2.09681 2.09815 2.08987 2.09517 2.08465 2.09971 2.09883 2.08909 2.09674 2.09736 2.87194 -1.34604 0.78185 -0.00510 -3.09237 -1.04135 3.13319 1.08886 1.04895 -1.05969 -3.10402 1.01625 -1.11682 -3.13782 -1.07378 3.07633 1.05533 -1.06121 3.08482 1.06547 1.02807 -1.10908 -3.12843 -3.13349 1.05673 -1.10012 1.07836 -1.01461 3.11172 -1.04159 -3.13456 0.99177 -1.07459 3.09772 1.04982 1.00428 -1.10659 3.12869 3.12768 1.01681 -1.03109 0.99844 -1.12128 3.10771 -1.04856 3.11490 1.06071 3.10969 0.98996 -1.06423 -2.05071 0.04668 2.11669 -0.00983 2.08755 -2.12562 2.15119 -2.03461 0.03541 0.04706 2.14835 -2.04752 2.13361 -2.04829 0.03902 -2.06964 0.03164 2.11895 0.03173 2.13194 -2.06067 2.13624 -2.04673 0.04385 -2.05447 0.04574 2.13632 -0.19821 -2.25369 1.79885 2.99723 0.94175 -1.28889 -2.48872 0.68170 -0.42095 2.74947 1.74876 -1.36401 -2.58004 0.60144 1.69473 -1.40698 -0.53692 2.64456 -3.12167 0.00859 -0.00952 3.12074 3.12583 -0.03371 0.01171 3.13536 -3.10675 0.03765 -0.00533 3.13907 3.11404 -0.04848 0.01180 3.13247 0.00239 -3.13937 -3.12786 0.01357 -0.00156 -3.13966 3.13722 -0.00088 -0.00672 3.13368 -3.13022 0.01019 -0.01140 3.13040 -3.13184 0.00996 0.00269 -3.13912 -3.13873 0.00264 0.00201 -3.13766 3.14009 0.00042 -0.00053 3.14128 -3.14093 0.00089 0.00449 -3.13903 -3.13732 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.006816 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.208802e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 6 12 12 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 16 18 17 19 20 38 21 39 22 40 23 41 24 42 25 43 24 44 25 45 46 47 1.4767 1.5077 1.376 1.2549 1.4882 1.4954 1.4976 1.541 1.5558 1.5535 1.104 1.5686 1.1055 1.5754 1.1058 1.1072 1.5726 1.1032 1.106 1.105 1.1036 1.1051 1.1045 1.1048 1.1045 1.5527 1.5335 1.5397 1.4163 1.4198 1.4145 1.4176 1.4144 1.0934 1.4129 1.0947 1.4101 1.0941 1.4113 1.0943 1.4121 1.0957 1.4133 1.0956 1.4147 1.0957 1.4146 1.0957 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 9 10 6 6 6 7 7 8 2 2 2 5 5 9 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 8 8 36 2 2 3 1 1 1 12 12 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 12 10 11 11 7 8 26 8 26 26 5 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 3 13 13 12 14 15 14 15 15 16 18 18 17 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47 116.0569 109.3111 109.3793 109.4054 107.0638 109.9865 109.5329 109.3221 110.5101 110.3674 106.4641 111.2053 106.9482 108.7651 111.88 111.4742 108.1625 108.9362 110.3702 111.1625 111.0894 107.11 108.2072 109.7529 108.946 111.1547 111.0573 107.6992 111.2778 108.5898 109.018 109.6858 110.4389 107.7424 111.2815 108.002 107.7139 111.1197 111.0875 107.4664 111.3688 107.7629 107.6263 111.3896 110.9774 107.5308 124.1932 112.2762 123.4527 107.5502 106.3209 106.5736 114.2658 107.4961 114.1764 123.7436 116.9782 119.2577 121.1075 119.0596 119.7938 120.045 119.942 120.0098 119.9823 119.9559 120.0616 120.465 119.352 120.175 120.0247 119.4392 120.5252 120.5753 119.3548 120.07 120.2866 119.6395 120.0737 120.2124 119.6486 120.1389 120.214 119.7407 120.0453 119.4416 120.3039 120.2545 119.6952 120.1345 120.1702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 2 2 2 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 2 3 3 3 1 1 12 12 15 15 1 1 12 12 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 2 2 2 2 2 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 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 23 23 23 6 6 6 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 9 27 3 13 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 2 9 27 2 9 27 2 9 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 1 14 15 1 14 15 16 18 16 18 16 18 17 19 17 19 17 19 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 164.5397 -77.1357 44.7841 -0.2941 -177.1751 -59.6795 179.4976 62.368 60.0866 -60.7363 -177.8659 58.2053 -64.0143 -179.8059 -61.5447 176.2357 60.4441 -60.8214 176.7275 61.0274 58.8867 -63.5644 -179.2645 -179.5491 60.5332 -63.0459 61.7698 -58.1479 178.2731 -59.6958 -179.6135 56.8074 -61.5918 177.462 60.1279 57.5192 -63.4271 179.2389 179.1833 58.2371 -59.097 57.1915 -64.2599 178.043 -60.0926 178.456 60.7589 178.1572 56.7058 -60.9913 -117.4657 2.7115 121.314 -0.5371 119.6401 -121.7574 123.2837 -116.539 2.0635 2.7307 123.1286 -117.2806 122.2836 -117.3184 2.2724 -118.5448 1.8532 121.444 1.8466 122.1838 -118.0382 122.4284 -117.2344 2.5436 -117.6839 2.6534 122.4313 -11.3777 -129.1443 103.0395 171.7144 53.9479 -73.8684 -142.7018 38.9633 -24.2346 157.4304 100.0883 -78.2467 -147.7363 34.5422 97.196 -80.5255 -30.672 151.6065 -178.8445 0.512 -0.5454 178.8111 179.084 -1.9458 0.671 179.6411 -178.0141 2.1441 -0.3092 179.849 178.432 -2.7661 0.68 179.4819 0.1374 -179.8715 -179.2186 0.7724 -0.0881 -179.8885 179.7535 -0.0469 -0.3856 179.5456 -179.3472 0.584 -0.6549 179.3587 -179.4436 0.57 0.1532 -179.8599 -179.8378 0.1491 0.1157 -179.7736 179.9152 0.0259 -0.0294 179.9837 -179.9602 0.0529 0.2565 -179.8542 -179.7571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.2286031999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698534 0.000000 3.325002 2.303505 0.000000 6.174613 3.514528 4.255290 0.000000 4.878191 2.435161 4.229034 2.598682 0.000000 4.034236 1.422914 2.708338 2.498850 1.539509 0.000000 6.270267 3.749791 5.063046 2.501431 1.535319 2.477705 0.000000 5.281242 2.944803 4.868645 2.498246 1.538809 2.501101 2.478910 0.000000 4.981077 2.418133 2.780396 1.481300 2.512358 1.539283 2.908996 2.879933 0.000000 6.870187 4.184978 5.026849 1.479815 2.505533 2.865872 1.537905 2.894086 2.410785 0.000000 6.038383 3.532453 4.872961 1.478973 2.509693 2.908300 2.877246 1.537075 2.403805 2.405968 0.000000 2.327420 1.372216 1.224063 4.229807 3.704410 2.368687 4.845744 4.199252 2.864689 5.046434 4.482810 0.000000 1.377220 2.377021 2.458729 5.496172 4.794764 3.704363 6.120346 5.035247 4.247766 6.412615 5.452744 1.536438 0.000000 2.359550 2.886694 3.515199 5.502179 5.015252 4.206187 6.419560 4.777227 4.535032 6.606817 5.108688 2.539290 1.533635 0.000000 2.379613 3.721378 2.817793 6.548742 6.151961 4.887504 7.362164 6.454208 5.200203 7.511545 6.688185 2.520639 1.533966 2.529280 0.000000 3.572142 3.101727 3.599566 4.771432 4.906114 4.118656 6.164237 4.405608 3.997315 6.057730 4.347618 2.866005 2.500130 1.374328 3.319459 0.000000 3.646825 4.345596 2.986855 6.539079 6.682418 5.327466 7.767788 6.858532 5.238615 7.643461 6.784165 3.072966 2.500096 3.047648 1.374247 3.309299 0.000000 2.701722 3.888980 4.789297 6.604742 5.819664 5.253441 7.308484 5.463978 5.752937 7.651710 5.997895 3.736600 2.500256 1.374352 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317.2286031999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537043 0.000000 3.637348 2.325686 0.000000 5.703017 3.569423 4.674310 0.000000 4.639419 2.442284 4.233567 2.605380 0.000000 4.037178 1.507727 2.761697 2.523786 1.540964 0.000000 6.153961 3.805705 5.142302 2.535367 1.555812 2.490405 0.000000 4.533171 2.910576 5.021431 2.536181 1.553531 2.534663 2.536430 0.000000 4.800934 2.538603 3.205986 1.488234 2.527861 1.568566 2.916350 2.947426 0.000000 6.636149 4.286286 5.363993 1.495387 2.535822 2.925387 1.575381 2.931078 2.433711 0.000000 5.195774 3.510971 5.205570 1.497596 2.532452 2.932166 2.958393 1.572618 2.436542 2.442768 0.000000 2.444170 1.375977 1.254889 4.484469 3.705377 2.447272 4.915296 4.259730 3.168807 5.276001 4.650779 0.000000 1.476656 2.433879 2.476611 5.755662 4.840862 3.832315 6.218920 5.119225 4.556658 6.648200 5.630565 1.552655 0.000000 2.409300 3.624516 3.096967 6.455482 6.055730 4.910766 7.365664 6.173153 5.238508 7.540976 6.381163 2.592157 1.533472 0.000000 2.418295 3.325410 3.118918 6.847130 5.477963 4.592155 6.820505 6.005420 5.616224 7.512922 6.768802 2.493739 1.539670 2.579929 0.000000 3.678526 4.201521 2.969913 6.506118 6.539844 5.192390 7.660015 6.762945 5.204467 7.622195 6.705250 3.016914 2.601957 1.416278 3.556169 0.000000 3.689692 4.491821 3.580302 7.874036 6.650951 5.613946 7.881626 7.297198 6.529198 8.523458 7.961621 3.406096 2.573281 2.985067 1.414504 3.590966 0.000000 2.746275 4.675274 4.499134 7.486732 7.045526 6.068297 8.445997 6.943879 6.402659 8.638598 7.192857 3.852289 2.518482 1.419796 3.276505 2.446875 3.621949 0.000000 2.769278 3.552501 3.994293 7.081432 5.247501 4.727711 6.609315 5.807628 6.015140 7.554385 6.857087 3.222941 2.549603 3.834159 1.417602 4.913339 2.450125 4.344077 0.000000 4.782728 5.542863 4.315880 7.558067 7.846371 6.505081 8.937392 7.949145 6.332490 8.763728 7.742850 4.416034 3.886499 2.452000 4.758959 1.414405 4.590899 2.818411 6.134317 0.000000 4.810790 5.552181 4.703566 8.963156 7.481576 6.572043 8.653436 8.249292 7.637148 9.458308 9.060901 4.596384 3.868278 4.376340 2.448386 4.958135 1.412901 4.853820 2.824971 5.866389 0.000000 4.109733 5.907238 5.478674 8.412496 8.268728 7.219641 9.615030 8.100215 7.344671 9.655908 8.164902 5.021557 3.831082 2.456447 4.554357 2.827007 4.616491 1.410053 5.688832 2.441205 5.779928 0.000000 4.146448 4.827624 5.028452 8.279695 6.273081 5.838374 7.519769 6.970923 7.206477 8.600904 8.111170 4.464637 3.852073 4.991416 2.450213 5.983267 2.826663 5.409363 1.411306 7.135480 2.445279 6.662147 0.000000 4.963155 6.278234 5.410521 8.449528 8.628502 7.413818 9.840930 8.556336 7.319584 9.717616 8.418262 5.255452 4.373283 2.841825 5.174626 2.454898 5.035731 2.448955 6.468566 1.412110 6.238067 1.414737 7.437870 0.000000 4.997914 5.696304 5.329316 9.148814 7.321447 6.673905 8.495572 8.111904 7.940454 9.497950 9.131822 5.033840 4.371632 5.214545 2.832548 6.006106 2.451098 5.627194 2.449946 7.026360 1.413312 6.706413 1.414606 7.343581 0.000000 4.566732 2.668025 4.496747 3.709280 1.103981 2.175068 2.200662 2.196828 3.494193 3.511111 3.506297 3.873922 4.825489 6.203056 5.176855 6.845395 6.372350 7.130065 4.682570 8.204855 7.038136 8.440370 5.561872 8.922372 6.690604 0.000000 4.557488 2.113568 2.511989 3.296104 2.205999 1.105512 2.772529 3.513977 2.225350 3.373052 3.952819 2.591723 4.056981 5.170330 4.525800 5.336385 5.358483 6.432738 4.659590 6.684743 6.178741 7.584695 5.589604 7.699266 6.284890 2.521557 0.000000 6.779471 4.612395 6.153182 3.298055 2.181756 3.456137 1.105835 2.787468 3.927953 2.227678 3.385123 5.817158 7.012926 8.221527 7.552603 8.620468 8.677954 9.219416 7.175167 9.903593 9.381461 10.424649 8.018885 10.740311 9.088124 2.514233 3.771070 0.000000 6.546414 4.109959 5.041675 3.273734 2.201281 2.729948 1.107192 3.506827 3.307358 2.227768 3.954534 5.021900 6.400611 7.582079 6.820994 7.795395 7.748147 8.755116 6.605140 9.106158 8.406058 9.935430 7.373416 10.098262 8.240269 2.542388 2.548250 1.780220 0.000000 3.622808 2.570494 4.844569 3.297727 2.188384 2.808348 3.498664 1.103222 3.379274 3.941908 2.223167 3.871658 4.430866 5.472287 5.344949 6.232115 6.695970 6.093119 5.139193 7.392437 7.674036 7.272982 6.364884 7.858992 7.536773 2.511644 3.813532 3.782652 4.355837 0.000000 5.353576 3.908913 6.058548 3.267515 2.180018 3.488535 2.764365 1.106019 3.935621 3.306229 2.224030 5.279878 6.065005 7.172963 6.841019 7.832080 8.167896 7.864984 6.465595 9.016619 9.032639 9.041825 7.533515 9.570882 8.757478 2.528034 4.354945 2.556210 3.782261 1.783900 0.000000 4.314670 2.513486 3.036037 2.117609 3.263314 2.202060 3.922595 3.325689 1.104971 3.390682 2.666406 2.896458 4.082856 4.505121 5.349085 4.415719 6.239089 5.600259 5.934419 5.442334 7.469554 6.436824 7.219474 6.373826 7.903380 4.158464 2.932335 4.874198 4.378886 3.458683 4.388714 0.000000 5.580425 3.286759 3.230470 2.122075 3.284420 2.210738 3.306231 3.956261 1.103606 2.683501 3.395365 3.599126 5.082857 5.662810 6.037688 5.386318 6.763225 6.932663 6.534685 6.464585 7.826693 7.795320 7.634184 7.596394 8.221846 4.181627 2.358962 4.379443 3.391564 4.452801 4.878183 1.783854 0.000000 7.245511 4.794282 5.409362 2.116346 3.310323 3.340764 2.226592 3.951343 2.684832 1.105115 3.393006 5.574565 7.048405 7.867597 7.866925 7.771704 8.739624 9.062884 8.009098 8.880975 9.650036 10.025193 8.999530 9.948558 9.773215 4.220256 3.495819 2.955024 2.372204 4.905202 4.388800 3.678618 2.459526 0.000000 7.405719 5.187892 6.420811 2.112160 3.268703 3.921800 2.225729 3.287226 3.381454 1.104511 2.657144 6.257445 7.561190 8.434646 8.466720 8.550463 9.533211 9.457975 8.446557 9.646794 10.474250 10.454709 9.501469 10.545973 10.464499 4.180227 4.442422 2.372350 2.976969 4.357143 3.357939 4.209666 3.678284 1.781558 0.000000 6.177422 4.592215 6.293728 2.114920 3.302959 3.944885 3.374617 2.227329 3.383649 2.685301 1.104792 5.754534 6.703203 7.427481 7.836056 7.745796 9.051024 8.173871 7.859222 8.727190 10.135707 9.105313 9.091042 9.363891 10.158428 4.216952 4.909436 3.515632 4.435911 2.952947 2.373422 3.649729 4.214917 3.659801 2.422077 0.000000 4.754334 3.488488 5.085236 2.112949 3.269819 3.305084 3.952293 2.221893 2.656519 3.389755 1.104530 4.458964 5.249197 5.786009 6.544085 6.098466 7.716835 6.485607 6.786583 7.018331 8.912265 7.353835 8.122514 7.599722 9.095502 4.174266 4.376874 4.453277 4.879499 2.366622 2.977586 2.406292 3.649918 4.209054 3.651923 1.782047 0.000000 4.071789 3.917906 2.220775 5.981202 6.106144 4.648874 7.074511 6.519298 4.593437 6.997128 6.405606 2.682962 2.832863 2.178816 3.714262 1.093407 3.725406 3.439869 5.025316 2.177858 5.037850 3.920339 6.061585 3.443356 6.070591 6.468026 4.647507 8.092094 7.106611 6.151558 7.610684 3.925683 4.595251 7.023268 7.974867 7.458945 5.926239 0.000000 4.064743 4.824448 3.507523 7.986983 7.102745 5.902675 8.283171 7.705248 6.584247 8.744827 8.171869 3.561252 2.781581 2.646932 2.178402 2.884864 1.094658 3.339396 3.442569 3.716713 2.178092 4.081312 3.921318 4.247268 3.442357 6.976561 5.661831 9.159848 8.158653 7.128983 8.654049 6.175418 6.724153 8.884626 9.770142 9.271800 7.834467 3.054230 0.000000 2.415831 4.757479 5.011670 7.731657 7.013217 6.236045 8.495453 6.823679 6.746640 8.826939 7.258598 4.155996 2.684004 2.176191 3.224961 3.436027 3.787583 1.094117 3.984296 3.912487 4.866823 2.176294 5.016459 3.441077 5.397169 6.973429 6.656334 9.168323 8.853514 5.873348 7.645442 6.018516 7.394312 9.356297 9.600195 8.203447 6.589087 4.341617 3.799633 0.000000 2.429952 3.138532 4.224807 6.538134 4.566035 4.311649 5.996367 4.972762 5.647699 6.989933 6.140569 3.240191 2.732238 4.145171 2.175312 5.307840 3.438185 4.607388 1.094297 6.560782 3.919198 6.008031 2.181310 6.863871 3.444475 3.946336 4.434910 6.457941 6.126849 4.254828 5.540774 5.613197 6.310363 7.567811 7.798835 7.083505 6.113592 5.425289 4.341975 4.125992 0.000000 5.752677 6.196595 4.714259 7.858835 8.390783 6.975841 9.347922 8.557535 6.631300 9.046884 8.208351 5.054400 4.770874 3.440304 5.613942 2.172679 5.329833 3.914089 7.010607 1.095699 6.546722 3.436657 7.971665 2.178332 7.775999 8.827433 7.083023 10.360828 9.462135 8.105210 9.647462 5.760141 6.600426 9.043840 9.932728 9.166827 7.503495 2.498447 4.369776 5.008159 7.466707 0.000000 5.781204 6.493044 5.364867 9.813270 8.442590 7.452709 9.552637 9.253774 8.436224 10.309211 9.998123 5.437070 4.745523 5.014418 3.438777 5.386192 2.174299 5.444731 3.920531 6.116907 1.095566 6.170288 3.439621 6.482913 2.179343 8.032829 6.988127 10.317662 9.242302 8.704032 10.064421 8.247809 8.526749 10.421893 11.350997 11.084892 9.829748 5.448312 2.503055 5.566831 5.014746 6.683000 0.000000 4.736210 6.768632 6.519138 9.274949 9.083102 8.130654 10.475779 8.804542 8.282470 10.539128 8.904831 5.976327 4.690300 3.445857 5.303962 3.922644 5.370561 2.171914 6.307121 3.436665 6.410254 1.095658 7.206718 2.181403 7.257301 9.213431 8.545348 11.232853 10.845572 7.908865 9.687729 7.361379 8.793781 10.967063 11.293144 9.797668 8.053127 5.015981 4.916601 2.502028 6.586720 4.346269 6.772077 0.000000 4.779936 5.367286 5.867103 8.682451 6.461737 6.275560 7.661173 7.146132 7.735403 8.876562 8.426081 5.239791 4.722798 5.949161 3.441637 6.997184 3.922380 6.307049 2.174093 8.170519 3.439374 7.588233 1.095729 8.437891 2.180339 5.610916 6.044550 8.021315 7.516001 6.565466 7.560959 7.843688 8.212778 9.332389 9.713033 9.338110 8.528380 7.063967 5.017032 5.797655 2.510716 9.025020 4.347030 8.070377 0.000000 6.017028 7.338344 6.416463 9.334437 9.659726 8.435354 10.842124 9.541092 8.242551 10.639223 9.314997 6.323503 5.468858 3.937579 6.233803 3.447954 6.002750 3.442433 7.525647 2.180886 7.132652 2.182726 8.448883 1.095759 8.281392 9.988332 8.725139 11.749602 11.109354 8.850052 10.553053 7.263008 8.478010 10.841806 11.442855 10.222041 8.449555 4.348247 5.159846 4.347495 7.935714 2.514024 7.272233 2.516955 9.452133 0.000000 6.056637 6.711256 6.320081 10.113209 8.189213 7.611943 9.297359 9.035171 8.920139 10.373803 10.112056 6.086935 5.467380 6.279651 3.928329 7.031100 3.443842 6.637160 3.442967 8.000062 2.180178 7.657300 2.181725 8.289576 1.095785 7.486298 7.154531 9.839880 8.973070 8.487985 9.622271 8.937622 9.164049 10.624036 11.334975 11.121669 10.123565 7.076600 4.347204 6.376766 4.351179 8.715550 2.512433 8.150902 2.513930 9.184739 0.000000 0.3251615 0.1440191 0.1151334 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= 283 283 283 284 284 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16192 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1116.56512053823 -1116.57652467685 -0.011404138619 -1116.84163158338 -0.265106906535 -1115.90206958681 0.939561996578 -1116.90084806649 -0.998778479680 -1116.99412511308 -0.093277046590 -1116.99559940507 -0.001474291991 -1116.99576981246 -0.000170407395 -1116.99579596735 -0.000026154893 -1116.99567619741 0.000119769948 -1116.99568351735 -0.000007319943 -1116.99567758559 0.000005931758 -1116.99568514875 -0.000007563158 -1116.99568539800 -0.000000249254 -1116.99568540324 -0.000000005232 -1116.99568540355 -0.000000000315 -1116.99568540346 0.000000000089 -1116.99568540349 -0.000000000029 -1116.99568540 18 1.113220353686e+03 -7.140413343119e+03 2.643325689647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. -4.37980685e-01 -6.09624772e-01 -1.52597431e-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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003256259 0.001282351 -0.058046270 0.021658808 -0.019380030 -0.018507369 -0.000264407 0.032727142 0.019066143 -0.001355462 0.000189140 0.007548339 0.002834450 -0.007851372 0.006406291 -0.022090229 0.014785218 -0.000627210 -0.001183403 0.006059077 -0.012037348 0.003483206 -0.008878223 -0.011007373 -0.015801226 0.012395618 0.016425526 -0.008161490 0.004721406 0.009201719 -0.003190289 -0.008706613 0.008538541 0.004262452 -0.024784220 -0.013795833 0.005498636 -0.004300100 0.044513744 0.000267567 0.047376355 -0.012640337 -0.041079505 -0.019124625 -0.019483619 -0.009060955 -0.013243226 0.022277827 0.008429191 0.004484308 0.026079795 0.010507493 -0.018351589 -0.013526889 0.018549455 0.008491138 -0.015990345 -0.005556293 -0.002578798 0.011620397 0.000732583 0.000143509 0.012234025 0.004746949 -0.009353166 -0.006641534 0.010496609 0.004537123 -0.005976765 -0.001810684 -0.012990109 0.003940291 0.011977556 0.005343903 0.003389977 0.002184642 0.002027031 -0.004939187 0.001649461 0.006734573 -0.001571930 -0.002727766 -0.003049943 -0.005287047 -0.000479630 0.005965575 -0.004755768 0.004426890 -0.002286361 -0.003657300 -0.003958308 -0.001715201 -0.005334090 0.004491617 -0.005311372 -0.001258776 -0.000242511 0.003158757 0.002667118 0.003792174 0.004269010 0.004664046 -0.002771728 -0.004830039 0.004479467 -0.006019128 0.001736580 0.003930678 0.005307933 0.000785053 0.004991657 -0.003046086 0.008073209 0.001805021 -0.006078079 -0.003526718 0.001497672 0.001215532 0.004205709 -0.004586144 -0.004576067 -0.001777689 -0.004434136 -0.003195638 -0.001610247 0.005661474 0.000917309 0.000455618 0.006429412 0.002433196 -0.004957516 -0.003534927 0.004721742 0.002308540 -0.004084666 -0.000905543 -0.006323452 0.001934444 0.005712713 0.002674669 0.002421257 0.058046270 0.012158459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.02842176020 -1117.02853317374 -0.000111413536 -1117.02853160941 0.000001564325 -1117.02852144527 0.000010164147 -1117.02852758572 -0.000006140456 -1117.02852118528 0.000006400442 -1117.02852926832 -0.000008083040 -1117.02852951241 -0.000000244087 -1117.02852951736 -0.000000004958 -1117.02852951784 -0.000000000477 -1117.02852951790 -0.000000000054 -1117.02852951791 -0.000000000018 -1117.02852952 12 1.111435220274e+03 -6.985050362558e+03 2.566967663026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.248894 -18.812935 -18.769438 -13.990049 -10.038458 -10.011582 -9.960997 -9.926889 -9.925784 -9.921604 -9.918920 -9.914323 -9.912316 -9.912272 -9.911613 -9.911470 -9.911167 -9.910612 -9.910599 -9.909711 -9.909391 -9.908683 -9.906848 -9.899680 -9.889528 -1.072028 -1.017065 -0.940105 -0.853577 -0.792145 -0.779062 -0.735158 -0.724507 -0.688546 -0.682585 -0.678093 -0.677643 -0.677243 -0.639528 -0.590289 -0.562634 -0.559303 -0.555822 -0.551710 -0.545518 -0.533342 -0.506985 -0.479775 -0.474105 -0.460741 -0.459101 -0.451212 -0.444329 -0.428062 -0.425164 -0.420243 -0.403044 -0.402352 -0.400354 -0.394280 -0.388171 -0.381622 -0.378086 -0.374300 -0.361695 -0.356834 -0.348952 -0.346752 -0.338353 -0.332829 -0.330029 -0.325920 -0.322443 -0.320977 -0.317653 -0.311215 -0.307792 -0.304490 -0.302276 -0.294735 -0.287992 -0.274150 -0.268334 -0.264356 -0.241683 -0.232425 -0.230448 -0.225891 -0.222513 -0.165172 -0.068597 -0.048195 -0.045793 -0.038589 -0.034203 0.025684 0.047233 0.063653 0.089745 0.090980 0.094401 0.097838 0.101271 0.107535 0.108236 0.115769 0.116686 0.122298 0.125193 0.129197 0.130590 0.136690 0.140208 0.142087 0.145443 0.150472 0.153474 0.158680 0.161847 0.167423 0.175469 0.179062 0.184070 0.188570 0.195441 0.197802 0.206746 0.212805 0.214525 0.219817 0.222258 0.228871 0.234993 0.235835 0.243761 0.246584 0.258100 0.264103 0.264513 0.273496 0.275722 0.281544 0.284418 0.286014 0.291181 0.292636 0.304656 0.306957 0.309103 0.313959 0.322733 0.328831 0.337207 0.337751 0.342661 0.344372 0.350624 0.352575 0.357055 0.360433 0.364201 0.365338 0.367390 0.372341 0.377714 0.380781 0.389963 0.393411 0.402851 0.403812 0.405626 0.415294 0.416850 0.419596 0.424932 0.427652 0.430174 0.445268 0.446523 0.452017 0.462183 0.467453 0.471719 0.474864 0.477493 0.487566 0.494627 0.498976 0.508220 0.517906 0.526040 0.548294 0.556244 0.566066 0.578882 0.587363 0.599719 0.606339 0.617191 0.621773 0.625957 0.638436 0.647597 0.654956 0.673849 0.688824 0.696001 0.718863 0.726396 0.741635 0.746264 0.758134 0.773877 0.795231 0.808512 0.829007 0.844299 0.859493 0.880561 0.884623 0.899935 0.910190 0.917626 0.920812 0.930987 0.938936 0.950725 0.973108 0.985297 0.989606 0.995351 1.001619 1.005934 1.021928 1.033822 1.044359 1.048252 1.060692 1.080949 1.084581 1.100360 1.106959 1.122117 1.127185 1.140653 1.147556 1.161775 1.184886 1.200616 1.205866 1.211902 1.221709 1.241049 1.264027 1.274393 1.290145 1.309124 1.317686 1.361638 1.399966 1.439276 1.459456 1.488757 1.496028 1.522072 1.717401 1.750652 1.831130 2.029871 22.275694 22.380966 22.433107 22.469704 22.548654 22.552849 22.559139 22.571529 22.580854 22.603458 22.612955 22.639801 22.648983 22.658751 22.666702 22.676169 22.679697 22.689694 22.703151 22.775505 22.780160 31.570809 41.531300 41.570693 53.045242 37.167559 29.114644 29.116523 22.048411 15.955186 15.957804 15.958847 15.953912 15.954082 15.956880 15.958306 15.958244 15.956015 15.957876 15.955312 15.955218 15.955307 15.955831 15.954728 15.955561 15.955712 15.954554 15.954120 15.957653 15.957543 3.568550 2.548072 2.797248 1.626836 1.558841 1.495906 1.663255 1.616069 1.521834 1.613459 1.637744 1.613180 1.411565 1.748401 1.672189 1.416953 1.439431 1.472829 1.474377 1.522760 1.593799 1.620017 1.063042 1.376287 1.225458 1.758998 1.312613 1.185165 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13100 0.86130 1.02270 0.93220 1.39472 1.38321 1.12979 0.48406 0.48723 0.37689 1.13241 0.85921 0.95106 0.91663 1.03670 1.18477 1.19210 0.22954 0.39279 0.35483 1.13252 0.85914 0.97332 0.87056 1.24964 1.07728 1.05146 0.42506 0.37618 0.22817 1.15952 0.83065 0.84564 0.74684 0.99685 0.99087 0.98923 0.15670 0.13838 0.14384 1.17432 0.81409 0.72202 0.58228 0.87671 0.87907 0.86244 0.08978 0.09858 0.08123 1.17451 0.81393 0.74617 0.58956 0.75589 0.85686 0.91026 0.02124 0.09306 0.04811 1.17431 0.81421 0.72152 0.63875 0.86344 0.88438 0.90381 0.11625 0.16331 0.18087 1.17428 0.81424 0.72080 0.63894 0.90671 0.87123 0.88210 0.17780 0.10845 0.16658 1.17433 0.81413 0.73281 0.62047 0.80728 0.92766 0.90164 0.09760 0.22811 0.18672 1.17435 0.81419 0.73168 0.61678 0.89639 0.79545 0.93022 0.16307 0.09362 0.22892 1.17435 0.81418 0.73162 0.62106 0.92682 0.89921 0.79583 0.22129 0.17554 0.09109 1.17460 0.81382 0.79969 0.29194 0.82853 0.78159 0.83613 0.07882 0.13106 0.06998 1.17454 0.81348 0.74364 0.69763 0.89541 0.89781 0.68261 0.06266 0.03142 0.05056 1.17436 0.81388 0.74948 0.44250 0.82213 0.85711 0.91640 0.12997 -0.05786 -0.17911 1.17438 0.81385 0.75258 0.41962 0.85074 0.84249 0.89641 -0.07691 0.03672 -0.06572 1.17437 0.81400 0.75088 0.58077 0.80034 0.90870 0.90884 0.23259 0.12232 0.11398 1.17439 0.81399 0.75311 0.56464 0.85951 0.85870 0.89431 0.07680 0.15463 0.20981 1.17439 0.81401 0.75311 0.55237 0.78607 0.88233 0.94249 0.18517 0.05431 0.20826 1.17438 0.81404 0.75289 0.54792 0.89087 0.83376 0.88827 0.17613 0.11805 0.17286 1.17441 0.81411 0.75393 0.53314 0.79418 0.88097 0.92982 0.18091 0.01841 0.15639 1.17441 0.81413 0.75574 0.52506 0.88026 0.83966 0.88490 0.15894 0.09604 0.09912 1.17441 0.81413 0.75441 0.53396 0.80038 0.89558 0.90987 0.22238 0.12212 0.00630 1.17441 0.81414 0.75482 0.52842 0.86513 0.84937 0.89041 0.03589 0.16535 0.14391 1.17443 0.81415 0.75608 0.54036 0.79289 0.89950 0.90793 0.19064 0.14469 0.01637 1.17443 0.81416 0.75645 0.53867 0.87793 0.85116 0.87050 0.13837 0.17465 0.04024 0.51673 0.24822 0.51494 0.22952 0.51442 0.27034 0.51478 0.26969 0.51286 0.23703 0.51521 0.27665 0.51276 0.24234 0.51538 0.23461 0.51730 0.25495 0.51748 0.25246 0.51776 0.25685 0.51721 0.24437 0.51021 0.19948 0.51405 0.23061 0.51342 0.22757 0.51273 0.21824 0.51579 0.25552 0.51561 0.25537 0.51582 0.25556 0.51582 0.25604 0.51573 0.25440 0.51570 0.25415 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 F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.203099 -0.250031 -0.243329 0.001480 -0.180518 -0.009609 -0.460844 -0.461118 -0.490740 -0.444678 -0.450999 0.193836 -0.049752 0.331141 0.355843 -0.406797 -0.359884 -0.352495 -0.369171 -0.236271 -0.228265 -0.233549 -0.221859 -0.237041 -0.236566 0.235053 0.255541 0.215240 0.215535 0.250109 0.208135 0.244900 0.250004 0.227748 0.230061 0.225384 0.238417 0.290312 0.255342 0.259008 0.269028 0.228694 0.229019 0.228622 0.228136 0.229875 0.230150 0.00000 1.49874690e-01 5.94895031e-01 -2.71892474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3809 1.5121 -0.6911 1.7056 -136.3988 -134.6442 -142.8977 -8.0389 6.7693 -7.5345 1.5814 3.3361 -4.9175 -8.0389 6.7693 -7.5345 84.2255 39.3191 -55.4512 51.8037 75.7274 -46.5930 22.4271 13.5720 -15.1887 -15.2628 -8065.8151 -3308.2657 -1489.5811 700.5518 -118.6371 566.6323 491.7552 -339.7356 494.2236 -1735.5894 -1574.8015 -752.5339 210.6341 -117.7624 218.2002 0 -1117.0285295 3.855E-9 1.003E-5 1.1757345,2.4802874,-3.6560219,-5.976692,5.0327979,-5.6016861 C01 [X(C21H22F1N1O2)] 0.1498747 0.594895 -0.2718925 @ 0.000003286 0.000010788 0.000032474 0.000028592 -0.000017971 0.000027567 -0.000007744 0.000006232 0.000021568 0.000006579 0.000000507 0.000008535 -0.000003401 -0.000008196 0.000003982 -0.000006062 0.000003827 -0.000009145 -0.000000576 0.000001382 -0.000006590 -0.000003841 -0.000003401 0.000001779 -0.000015325 0.000006071 0.000011823 -0.000007763 -0.000004386 0.000008364 0.000003426 -0.000007501 -0.000007056 -0.000016287 0.000017812 -0.000040828 -0.000007532 -0.000041735 -0.000025184 -0.000000261 0.000030466 0.000013733 -0.000009863 0.000016305 -0.000030705 0.000004580 -0.000004866 -0.000010133 0.000009389 0.000006124 0.000009917 0.000010817 -0.000011381 0.000003642 0.000003788 -0.000006563 -0.000005588 0.000005039 0.000002061 0.000000678 -0.000006958 -0.000006318 0.000001336 0.000002208 0.000009065 -0.000005407 0.000008005 0.000004174 0.000002291 0.000000096 0.000007798 0.000010526 -0.000007384 0.000000877 -0.000012468 -0.000001589 -0.000003002 -0.000005074 0.000000304 0.000000388 -0.000005009 -0.000003698 -0.000006009 -0.000001152 -0.000002633 -0.000004173 -0.000003891 0.000000704 -0.000001131 0.000003841 -0.000000751 -0.000005314 0.000000889 0.000001093 -0.000002944 -0.000002141 0.000001107 -0.000001785 -0.000000637 0.000003254 -0.000001984 0.000001723 0.000003463 -0.000006508 0.000001596 -0.000000911 -0.000001334 0.000008105 -0.000000862 -0.000003191 0.000005703 0.000003269 0.000005906 0.000001788 -0.000000837 0.000002480 -0.000004055 0.000002226 0.000001105 0.000000770 -0.000001527 -0.000004451 -0.000000154 0.000004297 0.000006885 0.000003230 -0.000000778 0.000005231 -0.000006188 0.000002624 0.000002410 0.000005486 -0.000002976 -0.000002061 -0.000006630 0.000004497 0.000005775 0.000004917 -0.000003081 0.000002539 -0.000008229 317.2286031999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000055693 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H22FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.2286031999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2369.inp" -scrdir="/scratch/" chk=000055693-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 000055693 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000415 0.000094 0.069748 0.025256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2189.6189875418 294 688 294 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 317.2286031999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537043 0.000000 3.637347 2.325685 0.000000 5.703017 3.569423 4.674310 0.000000 4.639419 2.442285 4.233567 2.605380 0.000000 4.037178 1.507727 2.761696 2.523786 1.540965 0.000000 6.153960 3.805704 5.142302 2.535368 1.555811 2.490405 0.000000 4.533171 2.910576 5.021431 2.536182 1.553531 2.534663 2.536429 0.000000 4.800934 2.538604 3.205986 1.488233 2.527862 1.568567 2.916350 2.947427 0.000000 6.636149 4.286285 5.363993 1.495387 2.535822 2.925387 1.575381 2.931077 2.433711 0.000000 5.195775 3.510971 5.205570 1.497596 2.532452 2.932167 2.958393 1.572619 2.436542 2.442768 0.000000 2.444169 1.375977 1.254889 4.484469 3.705377 2.447272 4.915295 4.259731 3.168807 5.276001 4.650779 0.000000 1.476655 2.433879 2.476610 5.755662 4.840862 3.832314 6.218920 5.119225 4.556658 6.648199 5.630565 1.552655 0.000000 2.409299 3.624516 3.096966 6.455482 6.055730 4.910766 7.365663 6.173154 5.238508 7.540976 6.381162 2.592157 1.533473 0.000000 2.418294 3.325410 3.118918 6.847130 5.477963 4.592155 6.820504 6.005421 5.616224 7.512922 6.768802 2.493739 1.539670 2.579929 0.000000 3.678526 4.201521 2.969913 6.506117 6.539844 5.192390 7.660014 6.762945 5.204467 7.622194 6.705249 3.016914 2.601957 1.416278 3.556169 0.000000 3.689691 4.491820 3.580302 7.874036 6.650951 5.613945 7.881625 7.297198 6.529198 8.523457 7.961620 3.406096 2.573281 2.985067 1.414504 3.590965 0.000000 2.746275 4.675274 4.499134 7.486731 7.045526 6.068297 8.445996 6.943879 6.402659 8.638598 7.192857 3.852289 2.518483 1.419796 3.276505 2.446875 3.621949 0.000000 2.769277 3.552501 3.994293 7.081432 5.247501 4.727710 6.609314 5.807627 6.015140 7.554384 6.857087 3.222941 2.549603 3.834159 1.417601 4.913338 2.450125 4.344077 0.000000 4.782728 5.542864 4.315880 7.558066 7.846372 6.505081 8.937392 7.949146 6.332490 8.763727 7.742849 4.416034 3.886500 2.452000 4.758960 1.414406 4.590899 2.818412 6.134317 0.000000 4.810790 5.552181 4.703566 8.963157 7.481577 6.572043 8.653435 8.249292 7.637149 9.458308 9.060902 4.596384 3.868278 4.376341 2.448386 4.958134 1.412901 4.853820 2.824971 5.866390 0.000000 4.109733 5.907238 5.478674 8.412496 8.268729 7.219640 9.615030 8.100215 7.344671 9.655908 8.164902 5.021557 3.831082 2.456448 4.554357 2.827007 4.616490 1.410053 5.688831 2.441205 5.779927 0.000000 4.146447 4.827624 5.028452 8.279695 6.273081 5.838373 7.519769 6.970923 7.206477 8.600903 8.111170 4.464637 3.852073 4.991416 2.450213 5.983268 2.826664 5.409364 1.411307 7.135481 2.445280 6.662147 0.000000 4.963154 6.278233 5.410520 8.449527 8.628502 7.413817 9.840929 8.556336 7.319584 9.717615 8.418261 5.255451 4.373283 2.841824 5.174626 2.454898 5.035730 2.448954 6.468566 1.412109 6.238067 1.414737 7.437870 0.000000 4.997913 5.696304 5.329315 9.148814 7.321446 6.673904 8.495571 8.111904 7.940454 9.497950 9.131821 5.033839 4.371632 5.214545 2.832547 6.006106 2.451098 5.627194 2.449946 7.026361 1.413312 6.706413 1.414606 7.343581 0.000000 4.566732 2.668025 4.496746 3.709280 1.103980 2.175068 2.200661 2.196828 3.494193 3.511111 3.506298 3.873922 4.825489 6.203056 5.176855 6.845394 6.372350 7.130065 4.682570 8.204856 7.038136 8.440370 5.561871 8.922371 6.690603 0.000000 4.557488 2.113568 2.511989 3.296104 2.206000 1.105512 2.772529 3.513978 2.225350 3.373053 3.952819 2.591722 4.056981 5.170329 4.525800 5.336385 5.358482 6.432738 4.659590 6.684743 6.178741 7.584695 5.589604 7.699266 6.284889 2.521557 0.000000 6.779471 4.612395 6.153181 3.298056 2.181755 3.456137 1.105835 2.787468 3.927953 2.227678 3.385124 5.817158 7.012926 8.221527 7.552603 8.620468 8.677954 9.219416 7.175166 9.903593 9.381461 10.424649 8.018885 10.740310 9.088124 2.514233 3.771070 0.000000 6.546415 4.109959 5.041675 3.273735 2.201281 2.729948 1.107193 3.506827 3.307358 2.227768 3.954535 5.021900 6.400611 7.582079 6.820994 7.795394 7.748147 8.755116 6.605140 9.106158 8.406058 9.935430 7.373415 10.098262 8.240269 2.542388 2.548251 1.780220 0.000000 3.622808 2.570494 4.844569 3.297727 2.188385 2.808348 3.498664 1.103223 3.379275 3.941908 2.223167 3.871658 4.430867 5.472287 5.344949 6.232114 6.695970 6.093119 5.139193 7.392437 7.674036 7.272982 6.364884 7.858991 7.536773 2.511645 3.813533 3.782653 4.355838 0.000000 5.353576 3.908913 6.058547 3.267515 2.180017 3.488535 2.764365 1.106018 3.935621 3.306228 2.224030 5.279878 6.065004 7.172962 6.841018 7.832079 8.167896 7.864984 6.465595 9.016618 9.032639 9.041824 7.533514 9.570881 8.757478 2.528035 4.354945 2.556211 3.782262 1.783900 0.000000 4.314671 2.513486 3.036037 2.117609 3.263315 2.202060 3.922595 3.325690 1.104971 3.390681 2.666405 2.896459 4.082857 4.505121 5.349085 4.415719 6.239088 5.600259 5.934419 5.442334 7.469555 6.436824 7.219475 6.373826 7.903380 4.158464 2.932335 4.874198 4.378886 3.458683 4.388714 0.000000 5.580425 3.286759 3.230469 2.122075 3.284420 2.210738 3.306232 3.956261 1.103606 2.683501 3.395365 3.599126 5.082857 5.662809 6.037688 5.386317 6.763224 6.932663 6.534685 6.464584 7.826693 7.795319 7.634184 7.596393 8.221846 4.181626 2.358962 4.379443 3.391565 4.452801 4.878183 1.783854 0.000000 7.245511 4.794282 5.409363 2.116346 3.310324 3.340764 2.226593 3.951343 2.684832 1.105115 3.393006 5.574565 7.048405 7.867597 7.866926 7.771704 8.739624 9.062884 8.009098 8.880975 9.650037 10.025193 8.999530 9.948558 9.773215 4.220256 3.495819 2.955023 2.372204 4.905202 4.388800 3.678618 2.459527 0.000000 7.405720 5.187891 6.420811 2.112160 3.268703 3.921800 2.225729 3.287226 3.381454 1.104511 2.657144 6.257445 7.561190 8.434646 8.466719 8.550463 9.533211 9.457975 8.446556 9.646794 10.474250 10.454709 9.501469 10.545972 10.464499 4.180227 4.442423 2.372350 2.976969 4.357143 3.357939 4.209666 3.678284 1.781558 0.000000 6.177423 4.592215 6.293728 2.114920 3.302959 3.944885 3.374617 2.227329 3.383649 2.685301 1.104793 5.754535 6.703204 7.427481 7.836056 7.745796 9.051024 8.173871 7.859222 8.727191 10.135708 9.105313 9.091042 9.363891 10.158428 4.216953 4.909437 3.515633 4.435912 2.952947 2.373422 3.649729 4.214918 3.659800 2.422077 0.000000 4.754335 3.488488 5.085236 2.112948 3.269819 3.305085 3.952293 2.221894 2.656519 3.389755 1.104530 4.458964 5.249197 5.786009 6.544085 6.098465 7.716834 6.485606 6.786582 7.018331 8.912266 7.353835 8.122514 7.599721 9.095502 4.174266 4.376874 4.453277 4.879499 2.366622 2.977585 2.406292 3.649918 4.209054 3.651923 1.782047 0.000000 4.071789 3.917906 2.220775 5.981202 6.106144 4.648874 7.074511 6.519298 4.593438 6.997128 6.405606 2.682962 2.832863 2.178815 3.714261 1.093407 3.725405 3.439868 5.025315 2.177858 5.037850 3.920339 6.061586 3.443356 6.070591 6.468026 4.647507 8.092094 7.106611 6.151558 7.610683 3.925683 4.595251 7.023269 7.974867 7.458945 5.926239 0.000000 4.064742 4.824448 3.507523 7.986982 7.102745 5.902674 8.283170 7.705247 6.584247 8.744826 8.171868 3.561251 2.781581 2.646932 2.178402 2.884865 1.094658 3.339396 3.442569 3.716714 2.178092 4.081313 3.921319 4.247268 3.442357 6.976560 5.661830 9.159847 8.158653 7.128983 8.654048 6.175418 6.724152 8.884625 9.770142 9.271800 7.834467 3.054230 0.000000 2.415831 4.757480 5.011670 7.731657 7.013218 6.236046 8.495454 6.823680 6.746641 8.826939 7.258598 4.155996 2.684005 2.176191 3.224962 3.436027 3.787583 1.094117 3.984296 3.912488 4.866823 2.176294 5.016459 3.441076 5.397169 6.973430 6.656334 9.168324 8.853515 5.873349 7.645442 6.018517 7.394313 9.356298 9.600196 8.203448 6.589087 4.341618 3.799633 0.000000 2.429952 3.138532 4.224806 6.538135 4.566035 4.311649 5.996367 4.972762 5.647699 6.989933 6.140570 3.240191 2.732237 4.145171 2.175312 5.307839 3.438185 4.607388 1.094296 6.560783 3.919198 6.008031 2.181310 6.863870 3.444475 3.946336 4.434910 6.457942 6.126849 4.254828 5.540774 5.613198 6.310363 7.567812 7.798835 7.083505 6.113592 5.425289 4.341974 4.125992 0.000000 5.752676 6.196595 4.714259 7.858835 8.390783 6.975841 9.347922 8.557535 6.631300 9.046883 8.208350 5.054400 4.770874 3.440304 5.613942 2.172679 5.329832 3.914088 7.010607 1.095698 6.546721 3.436656 7.971666 2.178331 7.775998 8.827432 7.083023 10.360827 9.462135 8.105210 9.647461 5.760141 6.600425 9.043840 9.932729 9.166827 7.503494 2.498447 4.369776 5.008159 7.466706 0.000000 5.781204 6.493044 5.364867 9.813270 8.442591 7.452709 9.552637 9.253775 8.436225 10.309211 9.998123 5.437071 4.745523 5.014418 3.438777 5.386192 2.174299 5.444731 3.920531 6.116907 1.095566 6.170288 3.439622 6.482913 2.179344 8.032829 6.988127 10.317662 9.242302 8.704033 10.064421 8.247809 8.526749 10.421893 11.350997 11.084893 9.829749 5.448311 2.503054 5.566831 5.014746 6.682999 0.000000 4.736210 6.768632 6.519138 9.274949 9.083102 8.130654 10.475779 8.804543 8.282470 10.539128 8.904830 5.976327 4.690300 3.445857 5.303962 3.922644 5.370561 2.171914 6.307121 3.436666 6.410254 1.095658 7.206719 2.181403 7.257301 9.213431 8.545348 11.232854 10.845572 7.908865 9.687729 7.361379 8.793780 10.967063 11.293144 9.797668 8.053127 5.015981 4.916601 2.502028 6.586720 4.346268 6.772077 0.000000 4.779936 5.367286 5.867103 8.682452 6.461738 6.275560 7.661173 7.146132 7.735404 8.876562 8.426082 5.239792 4.722798 5.949161 3.441637 6.997184 3.922381 6.307049 2.174094 8.170520 3.439374 7.588233 1.095728 8.437891 2.180338 5.610916 6.044551 8.021315 7.516002 6.565466 7.560959 7.843689 8.212778 9.332390 9.713033 9.338111 8.528381 7.063967 5.017032 5.797655 2.510717 9.025020 4.347031 8.070377 0.000000 6.017027 7.338344 6.416462 9.334437 9.659726 8.435354 10.842123 9.541092 8.242551 10.639222 9.314996 6.323502 5.468858 3.937579 6.233803 3.447954 6.002749 3.442432 7.525646 2.180886 7.132652 2.182725 8.448883 1.095759 8.281391 9.988331 8.725138 11.749602 11.109354 8.850052 10.553052 7.263008 8.478009 10.841806 11.442854 10.222041 8.449555 4.348247 5.159846 4.347495 7.935713 2.514023 7.272232 2.516955 9.452132 0.000000 6.056637 6.711257 6.320081 10.113209 8.189213 7.611943 9.297358 9.035171 8.920140 10.373803 10.112056 6.086936 5.467380 6.279651 3.928329 7.031100 3.443842 6.637160 3.442967 8.000063 2.180178 7.657300 2.181726 8.289576 1.095785 7.486298 7.154531 9.839879 8.973070 8.487985 9.622271 8.937622 9.164048 10.624037 11.334975 11.121669 10.123565 7.076599 4.347204 6.376766 4.351179 8.715549 2.512434 8.150902 2.513930 9.184739 0.000000 C21H22FNO2 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 0 317.2286031999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,7,8,10,11,9,5,14,15,6,12,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,20.3,24.1/rA:47FOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s4s6;s4s7;s4s8;s2s3;s1s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3251615 0.1440191 0.1151334 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= 18915 NPrTT= 96732 LenC2= 16192 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1116.62608931021 -1116.74950004767 -0.123410737456 -1116.82912120153 -0.079621153870 -1116.10586785760 0.723253343937 -1116.96527047949 -0.859402621892 -1117.00354655386 -0.038276074375 -1117.02734077280 -0.023794218938 -1117.02820844105 -0.000867668247 -1117.02827136873 -0.000062927683 -1117.02828488465 -0.000013515915 -1117.02846553802 -0.000180653376 -1117.02847452264 -0.000008984617 -1117.02847203992 0.000002482724 -1117.02847476075 -0.000002720828 -1117.02847487091 -0.000000110169 -1117.02847487194 -0.000000001025 -1117.02847487219 -0.000000000249 -1117.02847487225 -0.000000000066 -1117.02847487224 0.000000000016 -1117.02847487 19 1.111435663896e+03 -6.985051151366e+03 2.566968025056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652416 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.63D+02 5.83D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.45D+02 3.09D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 5.79D-01 6.56D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.45D-04 1.06D-03. 94 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 5.62D-08 2.30D-05. 7 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.72D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.24D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 668 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.937 13.256 243.583 8.994 11.704 189.294 387.771 33.997 418.525 32.918 44.188 401.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9170S 2017-05-25T03:50:17.000+02:00 -24.24889 -18.81293 -18.76944 -13.99005 -10.03846 -10.01158 -9.96100 -9.92687 -9.92578 -9.92161 -9.91892 -9.91432 -9.91231 -9.91227 -9.91160 -9.91146 -9.91116 -9.91061 -9.91058 -9.90970 -9.90939 -9.90868 -9.90684 -9.89968 -9.88952 -1.07203 -1.01706 -0.94010 -0.85358 -0.79214 -0.77906 -0.73516 -0.72451 -0.68855 -0.68258 -0.67809 -0.67764 -0.67725 -0.63953 -0.59029 -0.56263 -0.55930 -0.55582 -0.55171 -0.54551 -0.53334 -0.50698 -0.47976 -0.47411 -0.46074 -0.45910 -0.45121 -0.44433 -0.42806 -0.42516 -0.42024 -0.40304 -0.40235 -0.40035 -0.39428 -0.38817 -0.38162 -0.37809 -0.37430 -0.36169 -0.35683 -0.34895 -0.34675 -0.33836 -0.33283 -0.33002 -0.32591 -0.32244 -0.32098 -0.31765 -0.31121 -0.30780 -0.30449 -0.30227 -0.29473 -0.28799 -0.27415 -0.26833 -0.26436 -0.24169 -0.23242 -0.23045 -0.22589 -0.22251 -0.16517 -0.06859 -0.04819 -0.04579 -0.03859 -0.03420 0.02568 0.04721 0.06366 0.08974 0.09099 0.09440 0.09786 0.10128 0.10752 0.10823 0.11577 0.11670 0.12230 0.12520 0.12920 0.13060 0.13670 0.14021 0.14209 0.14543 0.15048 0.15347 0.15867 0.16183 0.16742 0.17547 0.17906 0.18407 0.18858 0.19544 0.19781 0.20675 0.21280 0.21453 0.21983 0.22227 0.22889 0.23500 0.23582 0.24378 0.24660 0.25812 0.26410 0.26453 0.27350 0.27574 0.28159 0.28442 0.28601 0.29120 0.29264 0.30468 0.30696 0.30912 0.31394 0.32272 0.32882 0.33723 0.33775 0.34267 0.34438 0.35064 0.35259 0.35705 0.36044 0.36421 0.36534 0.36740 0.37234 0.37772 0.38084 0.39002 0.39345 0.40284 0.40383 0.40565 0.41532 0.41686 0.41960 0.42495 0.42768 0.43019 0.44528 0.44652 0.45203 0.46219 0.46747 0.47174 0.47485 0.47749 0.48759 0.49462 0.49898 0.50823 0.51790 0.52606 0.54831 0.55627 0.56606 0.57891 0.58734 0.59971 0.60628 0.61719 0.62176 0.62596 0.63845 0.64762 0.65493 0.67384 0.68884 0.69601 0.71887 0.72638 0.74164 0.74623 0.75813 0.77388 0.79525 0.80853 0.82904 0.84431 0.85950 0.88057 0.88466 0.89994 0.91020 0.91763 0.92083 0.93101 0.93894 0.95075 0.97312 0.98530 0.98959 0.99536 1.00163 1.00595 1.02192 1.03382 1.04437 1.04826 1.06072 1.08095 1.08458 1.10036 1.10696 1.12213 1.12719 1.14067 1.14756 1.16179 1.18489 1.20062 1.20587 1.21190 1.22172 1.24107 1.26407 1.27441 1.29016 1.30912 1.31770 1.36163 1.39996 1.43927 1.45946 1.48874 1.49602 1.52205 1.71736 1.75065 1.83113 2.02985 22.27570 22.38097 22.43311 22.46971 22.54866 22.55286 22.55915 22.57154 22.58085 22.60347 22.61296 22.63981 22.64898 22.65876 22.66671 22.67618 22.67970 22.68970 22.70316 22.77551 22.78017 31.57081 41.53130 41.57069 53.04524 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 F O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.203087 -0.250027 -0.243306 0.001517 -0.179895 -0.009890 -0.461206 -0.461129 -0.490606 -0.444656 -0.451147 0.193948 -0.050057 0.331360 0.356124 -0.406908 -0.360074 -0.352546 -0.369242 -0.236313 -0.228249 -0.233573 -0.221898 -0.237052 -0.236549 0.234959 0.255539 0.215307 0.215590 0.250076 0.208135 0.244885 0.250003 0.227751 0.230060 0.225376 0.238466 0.290331 0.255379 0.258999 0.269085 0.228728 0.228980 0.228647 0.228146 0.229892 0.230128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O O N C C C C C C C C C C C C C C C C C C C C C -0.203087 -0.250027 -0.243306 0.001517 0.055064 0.245649 -0.030309 -0.002918 0.004282 0.013154 0.012696 0.193948 -0.050057 0.331360 0.356124 -0.116577 -0.104695 -0.093547 -0.100157 -0.007585 0.000731 -0.004927 0.006248 -0.007160 -0.006420 0.00000 7.78973106e-02 6.66264924e-01 -3.84525144e-03 2.50936757e+02 1.32555915e+01 2.43583190e+02 8.99435293e+00 1.17035582e+01 1.89294307e+02 -10.3132 -6.7142 -2.9009 -0.0010 -0.0009 -0.0009 8.0643 13.1195 24.3797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1141 11.6460 24.2347 28.6091 41.4546 58.1545 67.8824 84.0341 118.9168 159.4855 186.0381 201.4046 211.5308 244.0254 268.8328 275.1404 285.1057 325.1209 331.5362 361.9193 392.6891 400.0592 402.1633 411.5189 440.6436 477.7962 505.8777 535.9999 550.7297 579.1994 591.1592 601.3041 614.5712 616.8592 658.0969 692.5339 703.2281 706.4499 726.5844 748.7412 765.7450 775.7921 791.6051 808.8074 816.9933 835.0846 854.4608 860.4116 872.2173 890.0003 903.7957 924.7992 934.9009 941.1900 952.8082 959.1115 971.0539 981.5313 987.2648 988.8944 990.2167 991.0405 999.3504 1001.2030 1001.9626 1021.5959 1029.0633 1034.1847 1054.7380 1075.7983 1087.0805 1093.7087 1099.2431 1129.8872 1162.6947 1171.4235 1173.7211 1174.9428 1183.3919 1192.6517 1198.7749 1201.7661 1216.0650 1230.4701 1231.3178 1272.6754 1298.8508 1300.1462 1306.3496 1309.5421 1313.7455 1314.5733 1318.9638 1322.8831 1329.3312 1347.3907 1362.2613 1379.2854 1382.3480 1434.8615 1435.2001 1439.2059 1460.8185 1468.7743 1472.1997 1478.3274 1482.1199 1483.4139 1589.9619 1592.7116 1601.6162 1609.6501 1612.5906 2983.1244 2995.3618 3003.4336 3007.1001 3009.3580 3026.5012 3039.5577 3048.1140 3055.6320 3068.8569 3077.5737 3081.4449 3127.2341 3127.4092 3138.0601 3139.5167 3151.4340 3155.1471 3161.6468 3166.8744 3170.7029 3173.0479 3.9933 4.8238 3.9196 3.6637 3.6792 5.1176 5.3020 4.5584 3.7038 4.9310 5.1986 4.7937 3.8908 4.7957 2.8481 4.8850 3.7463 3.5497 5.6781 7.7957 2.4669 2.8508 2.8441 2.2136 4.4193 4.4665 4.0810 4.1546 5.3554 4.8794 7.2211 5.0430 6.4063 6.4111 5.7998 5.5354 1.8665 1.9276 4.2062 3.7176 1.8101 2.2884 1.5954 1.9752 2.5869 1.9029 1.2468 1.2521 2.9711 3.4168 3.9089 1.6654 1.9244 1.9700 3.2387 3.8966 4.6458 1.4076 1.4689 2.4721 5.2236 5.7140 1.3423 1.9001 1.6724 2.7752 2.1962 2.1590 2.8174 2.4203 1.5971 1.6581 1.6873 1.3569 3.0986 1.3433 1.0537 1.0695 2.5814 1.2400 1.1622 1.4497 1.4292 3.1483 1.3975 1.4396 1.3002 1.3023 1.3137 1.3970 1.3293 1.3951 1.3285 1.3313 1.3162 1.3735 1.5031 7.9658 8.9430 2.2323 2.2235 1.0851 1.0784 1.0834 1.0831 2.1899 2.1571 1.1011 6.1290 6.2469 9.7835 6.3507 6.1688 1.0600 1.0601 1.0606 1.0618 1.0631 1.0864 1.1029 1.0887 1.1028 1.1054 1.1048 1.1044 1.0850 1.0851 1.0887 1.0895 1.0932 1.0944 1.0960 1.0948 1.1002 1.0994 0.0002 0.0004 0.0014 0.0018 0.0037 0.0102 0.0144 0.0190 0.0309 0.0739 0.1060 0.1146 0.1026 0.1683 0.1213 0.2179 0.1794 0.2211 0.3677 0.6016 0.2241 0.2688 0.2710 0.2209 0.5056 0.6008 0.6153 0.7033 0.9570 0.9644 1.4868 1.0743 1.4256 1.4373 1.4799 1.5642 0.5438 0.5668 1.3083 1.2279 0.6253 0.8115 0.5890 0.7613 1.0173 0.7819 0.5363 0.5461 1.3317 1.5946 1.8812 0.8392 0.9910 1.0282 1.7323 2.1119 2.5811 0.7990 0.8435 1.4244 3.0177 3.3065 0.7898 1.1222 0.9892 1.7065 1.3703 1.3605 1.8467 1.6504 1.1120 1.1686 1.2013 1.0206 2.4680 1.0860 0.8553 0.8699 2.1299 1.0392 0.9840 1.2336 1.2453 2.8085 1.2484 1.3738 1.2923 1.2970 1.3209 1.4116 1.3518 1.4204 1.3617 1.3727 1.3704 1.4692 1.6434 8.9287 10.0686 2.7078 2.6984 1.3242 1.3559 1.3771 1.3831 2.8197 2.7918 1.4276 9.1288 9.3367 14.7864 9.6947 9.4514 5.5579 5.6040 5.6371 5.6570 5.6724 5.8629 6.0034 5.9594 6.0668 6.1337 6.1650 6.1787 6.2515 6.2530 6.3165 6.3273 6.3966 6.4191 6.4551 6.4692 6.5167 6.5216 0.0735 0.6389 0.0250 0.0756 0.3917 0.5364 1.1788 0.6983 0.5670 1.0382 4.3207 1.6416 0.1641 4.8258 2.4743 1.3946 8.3274 8.9740 2.2279 2.3748 1.7504 0.1048 0.3437 1.6845 0.3914 4.1118 3.1926 1.0083 2.5616 13.2130 22.0229 1.0887 0.3902 0.3538 31.9511 2.8882 52.8672 44.7663 33.1244 12.7208 61.4616 39.4613 10.2079 7.6992 13.9941 12.5843 0.2271 0.0929 1.8297 3.8784 11.1509 20.8610 9.9541 9.7296 9.6580 42.2423 93.2950 0.9083 1.4615 35.0142 1.2042 6.0068 3.4475 13.4139 8.6120 4.9661 6.9269 5.4345 46.0159 21.5396 0.6228 21.9070 1.6101 8.9168 236.8415 4.6085 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