Gaussian 09 GINC-KIMIK2026 CBGUSER 000131611 EM64L-G09RevD.01 16-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 262.16680639999987 0 1 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,8,16,9,6,18,7,5,20,2,1,3,4/CRV:16.3,20.1/rA:50FFOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6441.inp" -scrdir="/scratch/" chk=000131611.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 000131611 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 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 20 50 20 6 7 21 8 22 23 9 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 1.3643 1.3663 1.358 0.9809 1.2214 1.5285 1.5279 1.0958 1.5289 1.0963 1.097 1.5307 1.0962 1.5321 1.0967 1.0968 1.5309 1.0971 1.0967 1.5329 1.0974 1.0975 1.5306 1.0964 1.0965 1.5313 1.0967 1.0969 1.5319 1.097 1.097 1.5339 1.0969 1.0968 1.5306 1.0975 1.0975 1.5287 1.0977 1.0978 1.5203 1.0965 1.0963 1.5094 1.0958 1.0959 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 1 1 1 6 6 7 5 5 5 8 8 22 2 2 2 5 5 9 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 17 17 17 47 47 48 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 50 6 7 21 7 21 21 8 22 23 22 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 4 18 18 111.8805 107.6836 108.3648 106.4679 115.6961 109.2979 108.9361 113.2009 109.3752 108.9053 109.8564 108.1941 107.1177 107.5416 108.0737 106.2196 117.049 108.6556 108.7824 113.1898 109.7178 109.0553 108.8764 109.0187 106.7803 114.2174 108.6723 108.7631 108.1995 109.7885 106.9478 115.5483 108.7744 108.5263 108.3947 108.8594 106.3559 111.2431 109.6043 109.5726 109.7583 109.3968 107.1759 113.1264 109.2827 108.8184 109.3702 109.2099 106.8381 113.4938 109.3998 109.2596 108.9413 108.7713 106.7536 113.3735 109.0541 109.4158 108.8012 109.1897 106.7946 115.9077 108.6977 108.4106 108.5057 108.636 106.2662 114.941 108.9891 108.7063 109.1174 108.7364 105.974 113.6465 109.1526 109.1972 108.7754 109.0337 106.8108 113.3503 109.4839 109.063 107.8573 108.2379 108.7487 110.8641 110.8925 110.3517 108.2904 108.1791 108.1657 123.6433 109.9243 126.423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 5 5 5 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 45 45 46 46 3 3 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 4 18 8 22 23 8 22 23 8 22 23 2 9 24 2 9 24 2 9 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 3 4 3 4 3 4 -0.3879 -179.3345 54.8111 177.663 -65.5782 176.1701 -60.9781 55.7808 -60.4591 62.3927 179.1515 67.0618 -54.7231 -178.3618 -53.9308 -175.7157 60.6456 -177.4913 60.7238 -62.9149 -179.3829 -57.5514 59.0805 58.0322 179.8637 -63.5044 -58.5899 63.2416 179.8736 54.4553 -66.4414 177.4696 175.9629 55.0662 -61.0229 -60.4631 178.6402 62.5512 -176.0217 -53.8874 61.4277 61.6766 -176.1891 -60.874 -54.4646 67.6697 -177.0152 175.8203 -62.6142 54.7301 -63.021 58.5445 175.8888 53.3638 174.9293 -67.7264 -177.9016 59.9913 -56.3324 59.7616 -62.3455 -178.6691 -55.5282 -177.6353 66.041 178.4527 -59.6553 56.8813 56.977 178.869 -64.5944 -60.3542 61.5378 178.0744 176.7161 55.3355 -61.1428 -61.2257 177.3937 60.9154 55.3674 -66.0132 177.5084 -178.781 -56.3071 58.8 59.0721 -178.454 -63.3469 -56.9372 65.5367 -179.3562 -176.4406 60.7389 -54.3352 -54.9182 -177.7387 67.1871 61.2926 -61.5279 -176.602 -177.3972 -55.7949 60.6357 60.0276 -178.3702 -61.9396 -55.0973 66.5049 -177.0645 177.95 57.4837 -61.3967 -59.2983 -179.7646 61.355 55.8609 -64.6054 176.5141 -60.0997 60.2303 -179.9339 178.0882 -61.5818 58.254 61.9581 -177.7119 -57.8762 174.907 -4.0031 -63.7092 117.3807 53.7882 -125.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 10831 LenP2D= 33224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.24D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00204 0.00285 0.00319 0.00338 0.00348 0.00354 0.00360 0.00366 0.00377 0.00380 0.00418 0.00471 0.00506 0.00531 0.02229 0.03311 0.03441 0.03455 0.03471 0.03481 0.03501 0.03513 0.03531 0.03537 0.03548 0.03570 0.03678 0.03944 0.04081 0.04198 0.04794 0.04796 0.04799 0.04804 0.04813 0.04815 0.04822 0.04835 0.04844 0.04861 0.04882 0.05067 0.05226 0.05253 0.05548 0.05621 0.08288 0.08336 0.08356 0.08360 0.08365 0.08393 0.08400 0.08431 0.08445 0.08449 0.08467 0.09669 0.09918 0.10245 0.12165 0.12211 0.12223 0.12242 0.12252 0.12266 0.12273 0.12277 0.12290 0.12347 0.12390 0.13203 0.15971 0.16002 0.16036 0.16096 0.17125 0.17297 0.20857 0.21695 0.21877 0.21898 0.21903 0.21907 0.21909 0.21926 0.21949 0.22009 0.22146 0.22334 0.22919 0.24261 0.24890 0.25406 0.28984 0.29074 0.29160 0.29251 0.29259 0.29320 0.29356 0.29412 0.29450 0.29530 0.29556 0.29632 0.30281 0.30549 0.32040 0.33887 0.33927 0.33958 0.33960 0.33969 0.33976 0.34004 0.34013 0.34019 0.34028 0.34028 0.34030 0.34034 0.34041 0.34045 0.34059 0.34064 0.34068 0.34074 0.34077 0.34095 0.34110 0.34128 0.34172 0.34262 0.34298 0.34302 0.34477 0.36606 0.39415 0.51378 0.51883 0.54390 0.95026 RFO step: Lambda=-2.99568205D-09. 1 2 0.00054427 0.00000012 0.00000005 0.00000002 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 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 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 2.79230 2.79236 2.65889 1.88207 2.36246 2.89091 2.89596 2.09827 2.91690 2.09683 2.08820 2.89068 2.09829 2.91847 2.09252 2.09880 2.91705 2.08817 2.09699 2.91927 2.09886 2.09731 2.91887 2.09259 2.09895 2.91966 2.09774 2.09720 2.91970 2.09899 2.09736 2.91810 2.09817 2.09859 2.92107 2.09786 2.09837 2.91057 2.09170 2.09189 2.91767 2.09652 2.09605 2.86446 2.09349 2.09427 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1.90531 1.90615 1.91310 1.91177 1.85513 1.97743 1.90804 1.90880 1.90585 1.90582 1.85383 1.95829 1.91782 1.91735 1.90887 1.90888 1.84943 1.97198 1.90544 1.90479 1.91156 1.91213 1.85422 1.97697 1.94049 1.93828 1.88183 1.87938 1.84040 1.93729 1.93705 1.94658 1.87770 1.88108 1.88133 2.12278 1.93644 2.22396 0.00036 -3.13950 1.13482 -3.01758 -1.00652 -3.01813 -0.88734 1.12372 -0.86847 1.26231 -3.00981 1.39752 -0.72403 -2.90233 -0.72292 -2.84447 1.26042 -2.90212 1.25952 -0.91878 -3.06962 -0.94471 1.08484 1.09763 -3.06064 -1.03110 -0.95072 1.17419 -3.07945 1.13680 -1.00586 -3.01600 -3.01610 1.12443 -0.88571 -0.86724 -3.00990 1.26315 -3.11200 -0.98056 1.04324 1.05153 -3.10022 -1.07642 -0.98036 1.15108 -3.10831 -3.07869 -0.95343 1.07660 -0.95796 1.16730 -3.08586 1.08883 -3.06909 -1.03907 -3.12236 1.02983 -0.99201 1.02685 -1.10414 -3.12599 -0.99664 -3.12764 1.13370 -3.11452 -0.98277 1.04017 1.04844 -3.10298 -1.08005 -0.98355 1.14821 -3.11204 -3.12780 1.02402 -0.99752 -0.99648 -3.12785 1.13379 1.02508 -1.10629 -3.12783 -3.12792 -0.99807 1.02491 1.02064 -3.13270 -1.10972 -1.00075 1.12909 -3.13111 -3.13556 1.01995 -1.00820 -1.00858 -3.13626 1.11877 1.02052 -1.10716 -3.13531 -3.13487 -1.00329 1.01648 1.01725 -3.13436 -1.11459 -1.00285 1.12873 -3.13469 -3.12764 1.03327 -1.01019 -0.99486 -3.11714 1.12259 1.02335 -1.09892 3.14081 -1.04382 1.04344 3.14148 3.11122 -1.08471 1.01333 1.08390 -3.11203 -1.01399 -3.11861 0.02485 -0.96376 2.17970 1.01432 -2.12541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.003920 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037977e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 20 50 20 6 7 21 8 22 23 9 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 1.4776 1.4777 1.407 0.996 1.2502 1.5298 1.5325 1.1104 1.5436 1.1096 1.105 1.5297 1.1104 1.5444 1.1073 1.1106 1.5436 1.105 1.1097 1.5448 1.1107 1.1099 1.5446 1.1074 1.1107 1.545 1.1101 1.1098 1.545 1.1107 1.1099 1.5442 1.1103 1.1105 1.5458 1.1101 1.1104 1.5402 1.1069 1.107 1.544 1.1094 1.1092 1.5158 1.1078 1.1082 1.1065 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 1 1 1 6 6 7 5 5 5 8 8 22 2 2 2 5 5 9 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 17 17 17 47 47 48 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 50 6 7 21 7 21 21 8 22 23 22 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 4 18 18 108.9816 108.0024 109.0396 105.0702 115.0713 111.1938 107.9834 112.8724 108.4464 108.254 109.9544 110.5391 106.5483 109.0145 108.0917 105.0677 115.0249 107.9858 111.1793 112.7032 108.9626 109.6007 109.492 109.3055 106.5908 112.9861 108.283 108.4035 110.5226 109.9005 106.5108 113.008 109.5509 109.1408 109.2925 109.3698 106.2545 112.6431 109.0053 109.6097 109.5148 109.2967 106.5884 113.3003 109.295 109.2545 109.2622 109.2578 106.2271 113.1729 109.5277 109.1593 109.2331 109.295 106.2159 112.8084 109.1669 109.2137 109.6142 109.5354 106.2912 113.2979 109.3226 109.3659 109.1969 109.1962 106.2167 112.2014 109.8839 109.8561 109.3701 109.371 105.9641 112.9855 109.1734 109.1367 109.524 109.5572 106.2391 113.2727 111.1817 111.0574 107.8199 107.6816 105.4437 110.9974 110.9854 111.5314 107.5843 107.7781 107.7924 121.6251 110.9507 127.4241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 5 5 5 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 45 45 46 3 3 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 20 20 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 4 18 8 22 23 8 22 23 8 22 23 2 9 24 2 9 24 2 9 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 3 4 3 4 3 0.0189 -179.8823 65.0237 -172.892 -57.6669 -172.9221 -50.8379 64.3873 -49.7619 72.3224 -172.4525 80.0688 -41.4895 -166.2926 -41.4244 -162.9827 72.2142 -166.2782 72.1635 -52.6397 -175.8788 -54.1292 62.1563 62.8886 -175.3618 -59.0763 -54.4735 67.2761 -176.4383 65.1293 -57.6365 -172.8104 -172.813 64.4213 -50.7526 -49.697 -172.4628 72.3633 -178.2989 -56.1783 59.7768 60.2515 -177.6278 -61.6727 -56.1676 65.9531 -178.0918 -176.3926 -54.6238 61.6881 -54.8826 66.8862 -176.8018 62.3909 -175.8403 -59.5284 -178.9152 58.9888 -56.8543 58.8194 -63.2766 -179.1197 -57.1197 -179.2157 64.9412 -178.4428 -56.3021 59.6042 60.0775 -177.7819 -61.8756 -56.3467 65.794 -178.2998 -179.2058 58.6735 -57.1524 -57.0915 -179.2122 64.962 58.7351 -63.3855 -179.2114 -179.2169 -57.1864 58.722 58.478 -179.4915 -63.5831 -57.3398 64.6907 -179.4009 -179.6529 58.4399 -57.7642 -57.7842 -179.6915 64.1045 58.4749 -63.4323 -179.6364 -179.6114 -57.4817 58.2428 58.288 -179.5823 -63.8578 -57.4557 64.674 -179.6015 -179.1784 59.2249 -57.854 -56.9785 -178.5752 64.3459 58.6566 -62.9401 179.981 -59.7808 59.8101 180.0196 178.2863 -62.1228 58.0867 62.1289 -178.2802 -58.0706 -178.7006 1.4053 -55.237 124.869 58.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 262.16680639999987 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,8,16,9,6,18,7,5,20,2,1,3,4/CRV:16.3,20.1/rA:50FFOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770131 0.000000 11.434328 12.594250 0.000000 10.290078 11.881706 2.274608 0.000000 1.364315 2.336570 11.359807 10.365763 0.000000 2.337651 2.873002 10.039635 9.229540 1.528512 0.000000 2.347207 1.366277 12.624245 11.762910 1.527903 2.587682 0.000000 2.835014 4.271960 8.821117 7.830143 2.552457 1.528864 3.941273 0.000000 2.922161 2.346778 13.953071 12.953131 2.608564 3.979169 1.530692 5.157268 0.000000 4.260393 5.248564 7.485113 6.747447 3.923096 2.555304 5.141566 1.532117 6.494201 0.000000 4.322368 2.863108 15.178420 14.297956 3.966567 5.153818 2.570818 6.478544 1.530890 7.703605 0.000000 5.283046 6.676746 6.249430 5.286991 5.144431 3.947063 6.495733 2.592898 7.749911 1.532945 9.050486 0.000000 5.292860 4.305500 16.470004 15.467124 5.135290 6.471259 3.913923 7.683076 2.526741 9.005137 1.530616 10.275465 0.000000 6.658385 7.735752 4.930701 4.397850 6.456202 5.111191 7.697887 3.949333 9.042827 2.557077 10.257945 1.531279 11.557778 0.000000 6.688105 5.289422 17.733660 16.826310 6.483412 7.714233 5.130095 9.016347 3.909740 10.262712 2.561072 11.597263 1.531927 12.816568 0.000000 7.779098 9.126241 3.716963 2.872663 7.704005 6.462200 9.033715 5.152402 10.307417 3.930868 11.591218 2.561551 12.831589 1.533949 14.141728 0.000000 7.820373 6.714030 19.054369 18.049246 7.730643 9.050698 6.476782 10.276627 5.122152 11.589874 3.953643 12.868402 2.595864 14.143322 1.530602 15.422666 0.000000 9.137871 10.263966 2.349341 2.441183 9.021427 7.690623 10.275608 6.491733 11.611775 5.136421 12.831100 3.943179 14.127552 2.582175 15.387525 1.528710 16.711944 0.000000 9.172597 7.787564 20.283568 19.366850 9.026401 10.267314 7.682902 11.564365 6.434894 12.815566 5.113583 14.147799 3.945445 15.368663 2.553531 16.693040 1.520253 17.938163 0.000000 10.260893 11.593227 1.357983 1.221416 10.236966 8.982481 11.558228 7.685561 12.836852 6.436889 14.112495 5.097990 15.358612 3.924465 16.662415 2.538569 17.946691 1.509395 19.212627 0.000000 1.977310 3.276868 11.504404 10.396069 1.095804 2.155042 2.149866 2.797503 2.864458 4.223608 4.297933 5.274000 5.286931 6.658044 6.704146 7.813134 7.851532 9.191089 9.200193 10.342923 0.000000 3.281206 3.239422 10.108946 9.445976 2.156417 1.096321 2.847836 2.162866 4.301718 2.789582 5.330386 4.210907 6.698406 5.217355 7.862137 6.625606 9.239099 7.773804 10.392382 9.117397 2.496009 0.000000 2.633180 2.532773 10.063647 9.399586 2.150875 1.096979 2.801766 2.141988 4.225402 2.768352 5.214939 4.226271 6.606780 5.208511 7.739718 6.615773 9.127719 7.731682 10.270613 9.070703 3.055810 1.764438 0.000000 3.282114 1.976085 12.737449 11.989178 2.146513 2.833981 1.096155 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2.987019 6.847544 6.979552 2.562832 3.093773 7.757056 7.679169 0.000000 4.908440 3.447955 15.392443 14.501923 4.217107 5.340539 2.828286 6.666840 2.183424 7.878936 1.110718 9.198212 2.180223 10.441947 2.795480 11.748017 4.246479 12.990326 5.260700 14.281370 4.339747 5.221188 5.613578 2.572169 6.971230 6.716178 3.104095 2.517779 7.827363 8.079054 1.778262 0.000000 5.654394 7.069888 6.502376 5.311473 5.276023 4.238489 6.652085 2.812526 7.845431 2.179907 9.169607 1.110074 10.403520 2.179663 11.725320 2.793342 12.976749 4.230026 14.287924 5.239174 5.139076 4.428421 4.778155 6.754500 3.170019 2.568677 8.016106 7.770707 2.529969 3.095944 9.378651 9.223720 0.000000 5.176889 6.920820 6.505388 5.348971 5.237716 4.244360 6.676424 2.795011 7.748874 2.179172 9.162038 1.109791 10.294090 2.179395 11.690621 2.806108 12.861031 4.234685 14.235509 5.256366 5.340995 4.800186 4.471456 7.055710 2.588011 3.091022 7.671596 7.766438 3.095335 2.541262 9.305450 9.426877 1.775506 0.000000 5.286342 4.982795 16.657258 15.533745 5.251035 6.684938 4.236686 7.782373 2.787750 9.186264 2.183227 10.344912 1.110736 11.728236 2.179797 12.908597 2.814351 14.263730 4.249815 15.457582 5.252850 6.926219 6.933961 4.495215 7.742270 7.820020 3.073720 2.604700 9.400499 9.356349 3.097379 2.550820 10.373035 10.317542 0.000000 5.093327 4.458902 16.544711 15.572252 5.299235 6.593635 4.210226 7.792682 2.807677 9.082850 2.177814 10.325189 1.109874 11.620199 2.179959 12.871339 2.806073 14.153931 4.248711 15.406194 5.650005 6.948132 6.555290 4.750272 7.669290 8.077288 2.572632 3.199503 9.361808 9.039832 2.519857 3.094348 10.541611 10.243563 1.775974 0.000000 6.800218 7.664076 5.087141 4.884960 6.648355 5.277295 7.834257 4.245791 9.118726 2.814096 10.356227 2.178597 11.637271 1.110304 12.903398 2.183661 14.189011 2.789561 15.457445 4.211612 6.999587 5.527073 5.152737 8.111004 4.430047 4.776259 9.063105 9.378188 3.153150 2.580911 10.255560 10.596451 3.094344 2.528115 11.859189 11.583719 0.000000 7.163649 7.783340 5.095434 4.862927 6.669101 5.260225 7.801199 4.250096 9.190430 2.803005 10.350489 2.179369 11.723126 1.110525 12.922351 2.182809 14.282597 2.793887 15.493182 4.205628 6.840026 5.192292 5.406313 7.837142 4.789920 4.452215 9.346686 9.373686 2.581900 3.113905 10.307512 10.403430 2.539881 3.094677 11.898416 11.837379 1.777024 0.000000 6.925933 5.195495 17.830516 17.059085 6.685627 7.763452 5.249586 9.172651 4.249425 10.309988 2.802301 11.701203 2.180513 12.877261 1.110139 14.245890 2.179516 15.428604 2.805633 16.772822 7.062125 7.786268 7.687247 5.355590 9.307218 9.438627 4.472909 4.801973 10.340318 10.259551 2.595428 3.102278 11.901651 11.821680 3.095974 2.539851 12.838789 12.898276 0.000000 7.073239 5.661446 17.943744 17.031362 6.654735 7.849997 5.279771 9.171626 4.241955 10.410003 2.815122 11.726581 2.181277 12.983603 1.110412 14.287663 2.179710 15.538148 2.799188 16.828264 6.755309 7.777498 8.021372 5.142144 9.373400 9.227128 4.781624 4.431620 10.385631 10.548132 3.169605 2.573565 11.760609 11.892418 2.532630 3.096410 13.096494 12.964270 1.775934 0.000000 8.076652 9.451204 4.087710 2.824122 7.808237 6.672208 9.170471 5.277835 10.387564 4.250525 11.709678 2.812176 12.953043 2.184579 14.274943 1.106880 15.530891 2.174466 16.842674 2.779536 7.711710 6.807856 7.028073 9.266780 5.486910 5.143840 10.500009 10.333952 4.438925 4.786978 11.861291 11.770276 2.575381 3.143558 12.936197 13.050135 3.100665 2.541188 14.412889 14.317957 0.000000 7.752072 9.350897 4.083336 2.861887 7.785563 6.681761 9.194228 5.269270 10.319541 4.254745 11.710350 2.806499 12.870885 2.184297 14.253420 1.106982 15.440437 2.174553 16.805473 2.792527 7.846850 7.062205 6.833199 9.494373 5.171142 5.419150 10.244694 10.332148 4.790434 4.458931 11.812896 11.936015 3.114398 2.583186 12.894656 12.816812 2.546396 3.099978 14.356210 14.432718 1.767652 0.000000 7.783458 7.174457 19.216196 18.110858 7.797172 9.189606 6.668858 10.343493 5.260358 11.720026 4.251105 12.911126 2.805276 14.275682 2.178686 15.477487 1.109431 16.818639 2.181648 18.027468 7.825578 9.373534 9.351360 6.835302 10.293696 10.395001 5.412256 5.184737 11.901060 11.836206 4.792751 4.450495 12.950953 12.876336 2.580718 3.119673 14.368721 14.425853 3.093666 2.536603 15.515350 15.457012 0.000000 7.658103 6.816705 19.116679 18.143943 7.829753 9.121203 6.649774 10.350722 5.272613 11.637032 4.246206 12.894489 2.810556 14.184985 2.178026 15.445409 1.109183 16.723568 2.181892 17.982219 8.098144 9.384808 9.071805 7.000347 10.240996 10.589323 5.149732 5.511599 11.866171 11.585621 4.436138 4.777057 13.085405 12.818407 3.142657 2.577931 14.140283 14.371615 2.530230 3.093347 15.609333 15.392875 1.774646 0.000000 9.294928 10.252928 2.611211 3.182965 9.180937 7.831565 10.404856 6.695180 11.685688 5.296894 12.939337 4.262658 14.217155 2.823173 15.492873 2.198311 16.774811 1.107826 18.050060 2.133715 9.434784 8.016583 7.748095 10.636057 6.818149 7.038478 11.624963 11.891153 5.488020 5.176810 12.847546 13.150377 4.792786 4.451906 14.405728 14.158828 2.595977 3.151219 15.432805 15.668270 3.104706 2.549794 16.932158 16.720678 0.000000 9.555909 10.328233 2.631229 3.166811 9.187886 7.809516 10.370013 6.690579 11.732856 5.279831 12.924719 4.257150 14.278247 2.810718 15.498545 2.197052 16.844539 1.108239 18.070472 2.132208 9.312520 7.778742 7.904651 10.419587 7.050741 6.820029 11.837536 11.881576 5.168700 5.445761 12.876535 12.986444 4.456065 4.792086 14.431068 14.356842 3.125171 2.586811 15.470148 15.548801 2.557410 3.104192 16.973097 16.906389 1.763332 0.000000 9.382082 7.806700 20.445871 19.644965 9.235505 10.368768 7.832461 11.753330 6.718162 12.921227 5.312142 14.296460 4.285478 15.490944 2.843353 16.848341 2.198280 18.043436 1.106482 19.380116 9.532292 10.390468 10.294485 7.900446 11.842743 11.980678 6.861027 7.092929 12.955693 12.866247 5.215167 5.471506 14.475177 14.384673 4.816461 4.477807 15.446468 15.516843 2.619994 3.159715 17.002242 16.934466 3.108303 2.548374 18.041499 18.089826 0.000000 9.484645 8.122267 20.538834 19.613518 9.207067 10.428708 7.848137 11.746248 6.707855 12.995814 5.315495 14.310875 4.281437 15.573872 2.843416 16.877242 2.198162 18.131446 1.106528 19.421672 9.299734 10.379586 10.542536 7.753055 11.887943 11.807525 7.060794 6.839807 12.987199 13.093071 5.522997 5.186467 14.352306 14.435944 4.467339 4.811590 15.656474 15.566737 3.170245 2.612993 16.914770 16.992446 2.547804 3.108326 18.238196 18.151897 1.785632 0.000000 9.949398 8.853987 21.308872 20.340513 9.927441 11.209142 8.645761 12.485430 7.348153 13.770540 6.095407 15.056788 4.779925 16.346093 3.539684 17.626658 2.204351 18.902736 1.105600 20.175688 10.084053 11.315151 11.234493 8.758046 12.481967 12.623702 7.448824 7.487394 13.884541 13.786691 6.276673 6.254524 15.166747 15.064232 4.939733 4.935125 16.358811 16.441425 3.821124 3.816677 17.724044 17.643059 2.529594 2.529884 18.949171 19.010739 1.787091 1.787291 0.000000 12.346843 13.552047 0.995951 2.389658 12.217463 10.952776 13.529501 9.658680 14.785377 8.386695 16.088183 7.083994 17.350651 5.813894 18.661494 4.515006 19.929867 3.274702 21.233489 1.970594 12.270753 11.081078 11.042472 13.677055 9.758384 9.729620 14.781180 14.842541 8.506698 8.503264 16.101001 16.216434 7.192544 7.202515 17.422768 17.346414 5.981454 5.983501 18.688436 18.767754 4.685099 4.687428 19.990490 19.922464 3.529718 3.542491 21.300118 21.363455 22.122978 0.000000 2.1620155 0.0451394 0.0446618 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= 217 217 220 221 221 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 10797 LenP2D= 33110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.26D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 220 221 222 223 223 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -976.083508755094 -976.276528205972 -0.193019450878 -976.480728641378 -0.204200435406 -975.105926143273 1.374802498105 -976.457201280828 -1.351275137555 -976.621003104295 -0.163801823467 -976.620970057041 0.000033047254 -976.621446743229 -0.000476686188 -976.621461257729 -0.000014514500 -976.621683032325 -0.000221774597 -976.621682827662 0.000000204664 -976.621683220892 -0.000000393230 -976.621683271607 -0.000000050715 -976.621683290243 -0.000000018636 -976.621683291132 -0.000000000889 -976.621683291138 -0.000000000005 -976.621683291 16 9.730414150862e+02 -5.185373224023e+03 1.785534877755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21315757e-02 -5.74309619e-01 1.00851631e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000185636 0.046315229 -0.059097839 0.002085843 -0.045663906 -0.058743404 0.018891418 -0.025846769 -0.001233213 0.006073689 0.045421384 -0.001567915 0.001742482 -0.025691243 0.044620637 -0.001597052 -0.006814418 -0.002723361 -0.006549900 0.023839726 0.043379103 0.003717615 0.005260466 0.001782788 0.006715251 0.006311800 -0.002386853 -0.000872316 -0.004066383 0.001340931 0.001598286 0.000654484 0.001654483 -0.002807398 0.001126321 -0.001215405 -0.004847568 0.000552019 -0.001328426 0.004995275 -0.001604918 -0.000772977 0.000713675 -0.004411677 -0.000220407 -0.002127248 0.008260168 -0.000844559 0.006325494 0.004743954 0.001354290 -0.009075252 0.002562675 0.001998052 -0.002305864 -0.001259134 -0.000578577 -0.027128493 -0.022673270 0.004440513 -0.001231046 0.003232498 0.012169478 -0.000300944 -0.004634249 0.006503970 -0.002548511 -0.005152592 -0.004466157 0.000998877 -0.003123557 0.012345248 -0.001499906 0.004341567 -0.004551180 0.000941370 0.006562082 0.006668209 0.001945652 0.005278541 -0.004399860 -0.000378401 0.004478923 0.006579795 -0.000158599 -0.006624993 0.006108013 0.000130781 -0.005415069 -0.006379105 0.000494636 -0.003878643 -0.004867180 -0.001116202 -0.006761364 0.005874872 0.000514398 0.005499027 0.006366313 0.000832414 0.006209411 -0.005533511 0.000217971 0.005294194 0.006840270 0.001257121 0.006518884 -0.005442588 -0.001443871 -0.005844706 -0.006582576 -0.000814528 -0.006445213 0.006002876 0.000402714 -0.005298245 -0.006612859 -0.000933175 -0.006655018 0.005690000 0.001068738 0.004508470 0.004810390 0.000055430 0.005164541 -0.003951292 0.000537910 0.005961663 0.006269655 0.000959130 0.006478810 -0.005387990 0.001152779 -0.007764220 -0.003948426 0.003050223 -0.008186179 0.001841379 -0.001144973 -0.004916218 -0.005790200 -0.001484782 -0.005432540 0.005122839 -0.007041555 0.002567175 -0.000223643 0.010174047 0.007020512 -0.000914602 0.059097839 0.012525594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.646174979619 -976.646249881090 -0.000074901471 -976.646350059614 -0.000100178524 -976.646349614646 0.000000444968 -976.646350368420 -0.000000753773 -976.646350415109 -0.000000046689 -976.646350462160 -0.000000047051 -976.646350462386 -0.000000000226 -976.646350462506 -0.000000000119 -976.646350462513 -0.000000000007 -976.646350463 10 9.716630146475e+02 -5.150907770317e+03 1.769279410543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.240147 -24.239930 -18.809949 -18.768350 -10.038858 -9.982604 -9.982288 -9.918207 -9.902295 -9.901116 -9.897620 -9.894495 -9.893682 -9.891945 -9.891741 -9.891084 -9.888293 -9.887161 -9.885712 -9.878353 -1.062416 -1.053153 -1.016005 -0.936195 -0.747485 -0.738973 -0.728411 -0.713300 -0.696665 -0.673312 -0.649252 -0.621059 -0.591779 -0.565710 -0.540220 -0.527591 -0.521840 -0.518276 -0.516779 -0.510552 -0.462111 -0.443824 -0.440637 -0.432214 -0.430143 -0.419572 -0.415466 -0.410956 -0.408126 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AuxInfo=1/0/N:19,17,15,13,12,10,14,11,8,16,9,6,18,7,5,20,2,1,3,4/CRV:16.3,20.1/rA:50FFOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131611 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H30F2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16680639999987 0 1 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,8,16,9,6,18,7,5,20,2,1,3,4/CRV:16.3,20.1/rA:50FFOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18633.inp" -scrdir="/scratch/" chk=000131611-Freq.chk nprocshared=4 mem=7GB #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 000131611 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 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000062 0.075977 0.024475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.620984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.3189983313 260 600 260 80 80 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 50 50 50 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 0 0 262.16680639999987 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,8,16,9,6,18,7,5,20,2,1,3,4/CRV:16.3,20.1/rA:50FFOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075599 0.000000 11.591579 12.673400 0.000000 10.506843 12.049794 2.321060 0.000000 1.477621 2.451020 11.427273 10.436283 0.000000 2.433288 2.838267 10.120479 9.318727 1.529803 0.000000 2.451375 1.477654 12.702740 11.838864 1.532473 2.583722 0.000000 2.999877 4.345734 8.878064 7.896357 2.560954 1.543559 3.948565 0.000000 2.838257 2.434590 13.986888 13.000567 2.582952 3.938378 1.529681 5.138787 0.000000 4.369166 5.233151 7.549964 6.836476 3.936819 2.570569 5.153541 1.544385 6.468205 0.000000 4.346422 3.004743 15.261544 14.372398 3.949151 5.141312 2.562600 6.477792 1.543635 7.711622 0.000000 5.381200 6.702037 6.318481 5.366554 5.136720 3.953030 6.490988 2.576156 7.710830 1.544813 9.038530 0.000000 5.232816 4.377641 16.546780 15.562603 5.151972 6.469588 3.937770 7.708614 2.569916 9.018762 1.544601 10.279770 0.000000 6.756547 7.753212 4.968946 4.445334 6.481420 5.151571 7.734151 3.960208 9.032174 2.581026 10.292604 1.545018 11.588647 0.000000 6.703329 5.392743 17.834790 16.928925 6.492909 7.716522 5.141246 9.040039 3.954500 10.285750 2.578980 11.606697 1.545041 12.866280 0.000000 7.880506 9.177761 3.788066 2.914955 7.709740 6.491080 9.051104 5.149319 10.281846 3.958075 11.604319 2.573195 12.849843 1.544192 14.174762 0.000000 7.752547 6.770710 19.122635 18.137997 7.733274 9.036094 6.484704 10.290416 5.151676 11.591239 3.962888 12.861258 2.581804 14.163307 1.545762 15.430773 0.000000 9.229892 10.283347 2.408860 2.482699 9.026000 7.711638 10.293941 6.483542 11.583248 5.141127 12.852704 3.943341 14.142198 2.560112 15.426203 1.540208 16.717797 0.000000 9.179149 7.896679 20.406454 19.489715 9.054828 10.290673 7.717350 11.607662 6.494299 12.858843 5.155228 14.176559 3.960339 15.438726 2.576265 16.745477 1.543965 17.998259 0.000000 10.399399 11.666312 1.407025 1.250160 10.261790 9.023208 11.592411 7.701487 12.832645 6.467755 14.148809 5.125342 15.399796 3.921339 16.720868 2.552411 17.980170 1.515807 19.292299 0.000000 2.066257 3.389364 11.528696 10.371604 1.110356 2.191204 2.152224 2.756642 2.915839 4.235836 4.260519 5.230434 5.368992 6.664183 6.714107 7.766882 7.905395 9.155069 9.235873 10.304070 0.000000 3.388595 2.964393 10.226779 9.543043 2.155390 1.109593 2.755291 2.186956 4.253463 2.846944 5.227631 4.266942 6.673324 5.317392 7.779789 6.702751 9.188371 7.837164 10.341877 9.183902 2.593619 0.000000 2.634318 2.542170 10.173957 9.550281 2.149510 1.105026 2.854093 2.191007 4.148733 2.788298 5.260987 4.248707 6.568232 5.260970 7.775656 6.676790 9.086521 7.784495 10.318062 9.155608 3.084374 1.775032 0.000000 3.389663 2.066259 12.845875 12.017156 2.152263 2.917168 1.110366 4.261355 2.190920 5.374739 2.758146 6.715837 4.235114 7.912611 5.234877 9.236696 6.666110 10.449578 7.775597 11.753802 2.407745 2.662078 3.372811 0.000000 2.609048 4.649199 9.021615 7.905896 2.755633 2.172451 4.234889 1.107316 5.186691 2.180028 6.636588 2.824391 7.716802 4.255399 9.134616 5.285517 10.278402 6.673754 11.666375 7.803615 2.978479 3.093471 2.565011 4.772772 0.000000 3.448725 4.908645 9.003137 7.843156 2.829783 2.183182 4.218557 1.110639 5.341329 2.180088 6.668831 2.790699 7.876940 4.243414 9.200503 5.251083 10.439117 6.655619 11.751683 7.767374 2.574416 2.515368 3.103913 4.341272 1.778196 0.000000 2.542534 2.636132 13.988740 13.002508 2.853869 4.149012 2.149771 5.258170 1.105012 6.564307 2.190855 7.767899 2.790148 9.078200 4.250091 10.306476 5.263033 11.602309 6.678754 12.839137 3.371924 4.690541 4.155845 3.084437 5.100543 5.614773 0.000000 2.962954 3.389181 14.089001 12.941537 2.752994 4.251708 2.154787 5.222726 1.109679 6.669880 2.186395 7.770851 2.841222 9.181437 4.264683 10.328432 5.310281 11.702579 6.701149 12.874927 2.658942 4.588908 4.688666 2.593029 5.218144 5.220263 1.774658 0.000000 4.977409 5.287306 7.637066 7.112141 4.238852 2.788046 5.256021 2.183289 6.688171 1.110670 7.790421 2.180319 9.191779 2.817310 10.357262 4.249000 11.737567 5.265790 12.925504 6.644869 4.501096 2.611115 3.068598 5.263084 3.097096 2.552113 6.933836 6.928816 0.000000 4.446129 5.094594 7.626281 7.134037 4.207854 2.809653 5.300386 2.177367 6.590373 1.109850 7.795119 2.180710 9.082808 2.804902 10.331526 4.249533 11.624185 5.256422 12.881039 6.648077 4.749083 3.209118 2.572486 5.656627 2.517652 3.093969 6.548356 6.942182 1.776350 0.000000 4.652154 2.619382 15.238625 14.505949 4.240480 5.195695 2.762266 6.643254 2.173099 7.726943 1.107353 9.141042 2.180540 10.288841 2.826810 11.672475 4.260167 12.837839 5.291602 14.191591 4.777233 5.230903 5.109286 2.987019 6.847544 6.979552 2.562832 3.093772 7.757055 7.679169 0.000000 4.908440 3.447956 15.392443 14.501923 4.217107 5.340540 2.828286 6.666840 2.183425 7.878936 1.110717 9.198212 2.180223 10.441947 2.795480 11.748017 4.246479 12.990325 5.260700 14.281370 4.339746 5.221188 5.613578 2.572169 6.971230 6.716178 3.104095 2.517779 7.827363 8.079054 1.778261 0.000000 5.654395 7.069888 6.502375 5.311473 5.276023 4.238489 6.652085 2.812527 7.845432 2.179908 9.169607 1.110074 10.403520 2.179662 11.725321 2.793341 12.976749 4.230025 14.287924 5.239173 5.139077 4.428421 4.778155 6.754500 3.170019 2.568677 8.016106 7.770708 2.529970 3.095945 9.378652 9.223721 0.000000 5.176889 6.920819 6.505388 5.348970 5.237716 4.244359 6.676424 2.795010 7.748874 2.179172 9.162038 1.109790 10.294090 2.179394 11.690621 2.806108 12.861031 4.234684 14.235509 5.256366 5.340995 4.800185 4.471455 7.055710 2.588011 3.091022 7.671596 7.766438 3.095335 2.541262 9.305450 9.426877 1.775506 0.000000 5.286341 4.982795 16.657258 15.533745 5.251034 6.684938 4.236686 7.782373 2.787750 9.186263 2.183227 10.344912 1.110737 11.728236 2.179797 12.908596 2.814351 14.263729 4.249816 15.457581 5.252849 6.926219 6.933960 4.495215 7.742270 7.820020 3.073720 2.604699 9.400498 9.356348 3.097379 2.550820 10.373035 10.317541 0.000000 5.093327 4.458902 16.544711 15.572252 5.299235 6.593635 4.210226 7.792683 2.807677 9.082850 2.177814 10.325189 1.109875 11.620198 2.179959 12.871339 2.806073 14.153931 4.248711 15.406194 5.650005 6.948133 6.555290 4.750272 7.669291 8.077288 2.572632 3.199503 9.361808 9.039832 2.519857 3.094348 10.541612 10.243564 1.775974 0.000000 6.800218 7.664076 5.087141 4.884960 6.648355 5.277295 7.834256 4.245791 9.118725 2.814096 10.356227 2.178598 11.637271 1.110304 12.903398 2.183662 14.189011 2.789561 15.457445 4.211611 6.999587 5.527072 5.152737 8.111004 4.430047 4.776258 9.063105 9.378188 3.153150 2.580911 10.255560 10.596451 3.094344 2.528114 11.859189 11.583719 0.000000 7.163649 7.783339 5.095435 4.862927 6.669101 5.260224 7.801199 4.250096 9.190429 2.803005 10.350488 2.179370 11.723125 1.110526 12.922351 2.182810 14.282596 2.793887 15.493182 4.205628 6.840026 5.192291 5.406313 7.837142 4.789919 4.452214 9.346685 9.373686 2.581900 3.113904 10.307512 10.403429 2.539880 3.094676 11.898415 11.837379 1.777024 0.000000 6.925932 5.195495 17.830516 17.059085 6.685626 7.763452 5.249586 9.172651 4.249425 10.309987 2.802301 11.701203 2.180513 12.877260 1.110139 14.245890 2.179516 15.428604 2.805634 16.772822 7.062124 7.786268 7.687247 5.355589 9.307218 9.438626 4.472909 4.801973 10.340318 10.259550 2.595428 3.102278 11.901651 11.821679 3.095974 2.539851 12.838788 12.898276 0.000000 7.073239 5.661447 17.943744 17.031362 6.654735 7.849997 5.279771 9.171626 4.241956 10.410002 2.815122 11.726581 2.181278 12.983603 1.110412 14.287663 2.179710 15.538148 2.799188 16.828264 6.755309 7.777499 8.021372 5.142144 9.373401 9.227128 4.781624 4.431620 10.385631 10.548132 3.169605 2.573566 11.760609 11.892418 2.532630 3.096410 13.096494 12.964269 1.775934 0.000000 8.076652 9.451204 4.087710 2.824122 7.808237 6.672207 9.170470 5.277835 10.387564 4.250526 11.709678 2.812176 12.953042 2.184579 14.274943 1.106880 15.530891 2.174466 16.842674 2.779535 7.711711 6.807856 7.028073 9.266780 5.486909 5.143840 10.500009 10.333952 4.438925 4.786978 11.861291 11.770275 2.575381 3.143558 12.936196 13.050135 3.100665 2.541189 14.412888 14.317957 0.000000 7.752072 9.350897 4.083336 2.861886 7.785563 6.681761 9.194228 5.269270 10.319541 4.254745 11.710350 2.806499 12.870885 2.184297 14.253420 1.106982 15.440437 2.174552 16.805473 2.792527 7.846850 7.062205 6.833199 9.494373 5.171142 5.419150 10.244694 10.332148 4.790434 4.458932 11.812896 11.936015 3.114398 2.583187 12.894655 12.816813 2.546396 3.099978 14.356211 14.432718 1.767651 0.000000 7.783458 7.174458 19.216197 18.110858 7.797172 9.189606 6.668859 10.343493 5.260359 11.720027 4.251106 12.911126 2.805276 14.275682 2.178686 15.477487 1.109432 16.818639 2.181648 18.027468 7.825578 9.373535 9.351360 6.835302 10.293697 10.395001 5.412257 5.184737 11.901061 11.836207 4.792751 4.450496 12.950954 12.876337 2.580719 3.119674 14.368722 14.425853 3.093666 2.536604 15.515350 15.457012 0.000000 7.658102 6.816704 19.116679 18.143943 7.829752 9.121203 6.649773 10.350722 5.272613 11.637032 4.246205 12.894489 2.810556 14.184984 2.178025 15.445409 1.109183 16.723568 2.181892 17.982218 8.098143 9.384808 9.071804 7.000347 10.240996 10.589323 5.149732 5.511599 11.866171 11.585620 4.436138 4.777056 13.085406 12.818407 3.142657 2.577930 14.140283 14.371614 2.530229 3.093347 15.609333 15.392875 1.774646 0.000000 9.294928 10.252927 2.611211 3.182966 9.180936 7.831564 10.404855 6.695179 11.685687 5.296894 12.939336 4.262658 14.217155 2.823173 15.492873 2.198311 16.774811 1.107826 18.050059 2.133716 9.434784 8.016582 7.748094 10.636057 6.818149 7.038477 11.624963 11.891153 5.488020 5.176810 12.847545 13.150376 4.792786 4.451906 14.405728 14.158828 2.595976 3.151219 15.432804 15.668270 3.104706 2.549794 16.932158 16.720678 0.000000 9.555909 10.328232 2.631229 3.166812 9.187886 7.809515 10.370012 6.690579 11.732856 5.279832 12.924719 4.257150 14.278247 2.810719 15.498545 2.197052 16.844539 1.108239 18.070472 2.132208 9.312520 7.778742 7.904651 10.419587 7.050740 6.820029 11.837536 11.881577 5.168700 5.445761 12.876534 12.986444 4.456065 4.792086 14.431067 14.356842 3.125171 2.586811 15.470147 15.548801 2.557410 3.104192 16.973097 16.906388 1.763332 0.000000 9.382082 7.806700 20.445871 19.644964 9.235504 10.368768 7.832461 11.753330 6.718162 12.921226 5.312141 14.296459 4.285477 15.490944 2.843352 16.848341 2.198279 18.043435 1.106482 19.380115 9.532291 10.390468 10.294485 7.900445 11.842743 11.980677 6.861027 7.092928 12.955692 12.866247 5.215167 5.471505 14.475177 14.384672 4.816461 4.477806 15.446468 15.516843 2.619994 3.159715 17.002241 16.934466 3.108303 2.548373 18.041498 18.089826 0.000000 9.484645 8.122268 20.538834 19.613518 9.207067 10.428708 7.848137 11.746249 6.707856 12.995814 5.315495 14.310875 4.281436 15.573872 2.843416 16.877243 2.198162 18.131446 1.106528 19.421672 9.299734 10.379587 10.542536 7.753055 11.887944 11.807525 7.060794 6.839807 12.987199 13.093072 5.522997 5.186468 14.352307 14.435944 4.467339 4.811590 15.656474 15.566737 3.170245 2.612993 16.914770 16.992447 2.547804 3.108326 18.238196 18.151897 1.785632 0.000000 9.949397 8.853987 21.308872 20.340512 9.927441 11.209142 8.645761 12.485430 7.348153 13.770539 6.095406 15.056787 4.779924 16.346092 3.539684 17.626658 2.204350 18.902735 1.105600 20.175687 10.084052 11.315151 11.234492 8.758046 12.481967 12.623702 7.448824 7.487393 13.884541 13.786690 6.276673 6.254524 15.166748 15.064231 4.939733 4.935125 16.358810 16.441424 3.821124 3.816677 17.724044 17.643059 2.529593 2.529883 18.949171 19.010739 1.787091 1.787291 0.000000 12.346844 13.552047 0.995951 2.389658 12.217463 10.952776 13.529501 9.658680 14.785377 8.386696 16.088183 7.083994 17.350651 5.813894 18.661494 4.515006 19.929867 3.274703 21.233489 1.970594 12.270753 11.081078 11.042472 13.677055 9.758384 9.729620 14.781180 14.842541 8.506698 8.503264 16.101002 16.216434 7.192544 7.202515 17.422768 17.346414 5.981455 5.983501 18.688436 18.767754 4.685099 4.687427 19.990491 19.922463 3.529718 3.542491 21.300117 21.363455 22.122977 0.000000 C16H30F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.16680639999987 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,8,16,9,6,18,7,5,20,2,1,3,4/CRV:16.3,20.1/rA:50FFOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1620155 0.0451394 0.0446618 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= 16290 NPrTT= 80710 LenC2= 10797 LenP2D= 33110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.26D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 223 223 224 224 224 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -976.128733194626 -976.310955745420 -0.182222550793 -976.476838440127 -0.165882694708 -974.971224550304 1.505613889823 -976.470921017317 -1.499696467013 -976.644956727815 -0.174035710497 -976.645349917772 -0.000393189957 -976.646280702336 -0.000930784564 -976.646337745948 -0.000057043612 -976.646255013155 0.000082732793 -976.646251522253 0.000003490902 -976.646255647827 -0.000004125574 -976.646255721464 -0.000000073636 -976.646255751344 -0.000000029881 -976.646255755195 -0.000000003850 -976.646255755201 -0.000000000006 -976.646255755223 -0.000000000022 -976.646255755 17 9.716633166796e+02 -5.150908139657e+03 1.769279568891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754085. IVT= 225010 IEndB= 225010 NGot= 939524096 MDV= 363659672 LenX= 363659672 LenY= 363591631 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543797. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.68D+02 4.09D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.14D+01 1.51D+00. 150 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.42D-01 6.25D-02. 148 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.13D-05 9.59D-04. 63 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.12D-09 7.13D-06. 4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.95D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 665 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.897 0.717 158.467 -0.803 -2.318 141.262 274.550 4.236 290.694 -1.396 -10.456 253.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3116.700S 2017-07-16T07:50:18.000+02:00 -24.24015 -24.23993 -18.80995 -18.76835 -10.03886 -9.98261 -9.98229 -9.91821 -9.90229 -9.90111 -9.89762 -9.89449 -9.89367 -9.89194 -9.89174 -9.89108 -9.88829 -9.88715 -9.88571 -9.87835 -1.06242 -1.05315 -1.01601 -0.93620 -0.74749 -0.73897 -0.72841 -0.71330 -0.69666 -0.67331 -0.64925 -0.62106 -0.59178 -0.56571 -0.54022 -0.52759 -0.52184 -0.51828 -0.51678 -0.51055 -0.46212 -0.44382 -0.44063 -0.43221 -0.43014 -0.41957 -0.41547 -0.41096 -0.40812 -0.39126 -0.38396 -0.38372 -0.37121 -0.36840 -0.35952 -0.35446 -0.34954 -0.34511 -0.33562 -0.33390 -0.32925 -0.32826 -0.31268 -0.30666 -0.30628 -0.30329 -0.29996 -0.28912 -0.28683 -0.28531 -0.28260 -0.28216 -0.28088 -0.27877 -0.27578 -0.27556 -0.27391 -0.27222 -0.25785 -0.23397 -0.05151 0.01963 0.03794 0.04487 0.07803 0.08102 0.08333 0.08899 0.09139 0.09321 0.10511 0.10966 0.11356 0.12172 0.12945 0.13537 0.13773 0.14382 0.14548 0.14742 0.14998 0.15556 0.15580 0.15956 0.16299 0.16662 0.17380 0.17783 0.17937 0.18042 0.18359 0.18719 0.18872 0.19392 0.19834 0.19878 0.20261 0.20757 0.21548 0.22253 0.22458 0.22975 0.23292 0.23461 0.23815 0.24117 0.24392 0.24989 0.26248 0.27146 0.27527 0.27874 0.28046 0.28845 0.30108 0.30440 0.30574 0.30731 0.31109 0.31369 0.32345 0.33335 0.33821 0.34386 0.34809 0.35328 0.36275 0.36564 0.36586 0.38207 0.38841 0.38910 0.40532 0.41545 0.41959 0.42680 0.43412 0.44267 0.44609 0.45096 0.46299 0.47564 0.47959 0.49071 0.49340 0.50063 0.50141 0.51090 0.52030 0.52560 0.54230 0.55357 0.55823 0.56106 0.56685 0.60899 0.63185 0.65082 0.65621 0.72466 0.73629 0.78134 0.80365 0.82844 0.83202 0.84514 0.85743 0.86717 0.87550 0.88210 0.89698 0.91161 0.92937 0.93845 0.95042 0.95458 0.96924 0.97946 0.98481 0.98669 0.99006 0.99384 0.99918 1.00726 1.01217 1.02471 1.03456 1.04083 1.05761 1.07326 1.08332 1.08553 1.11275 1.12084 1.13005 1.13260 1.14168 1.14389 1.14618 1.16355 1.16833 1.17482 1.18700 1.19290 1.20464 1.21112 1.21603 1.24344 1.29129 1.30147 1.34764 1.35589 1.40505 1.45827 1.51790 1.55994 1.56820 1.67753 1.90890 1.96811 22.38806 22.43814 22.51711 22.52674 22.55760 22.57675 22.59261 22.61369 22.62791 22.64731 22.65861 22.66971 22.67687 22.68339 22.68716 22.68793 41.45178 41.52106 52.96579 53.02304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233417 -0.233781 -0.417804 -0.230999 -0.008716 -0.445708 -0.008935 -0.382698 -0.444226 -0.381539 -0.379533 -0.384687 -0.369492 -0.369366 -0.353721 -0.375681 -0.356441 -0.488385 -0.696222 0.171053 0.190157 0.206027 0.251964 0.189581 0.229546 0.184821 0.251695 0.205491 0.188337 0.201330 0.227256 0.182180 0.195094 0.200049 0.184356 0.197526 0.193583 0.190498 0.191535 0.186252 0.218109 0.218161 0.193977 0.196828 0.253147 0.251734 0.210782 0.209098 0.215923 0.375263 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 F F O O C C C C C C C C C C C C C C C C -0.233417 -0.233781 -0.042542 -0.230999 0.181440 0.012283 0.180647 0.031668 0.012960 0.008128 0.029903 0.010456 0.012390 0.014715 0.024066 0.060589 0.034364 0.016496 -0.060419 0.171053 0.00000 1.91482286e-01 -4.03645789e-01 -9.28360218e-01 2.46897199e+02 7.16567494e-01 1.58467319e+02 -8.03340387e-01 -2.31802887e+00 1.41261629e+02 -38.9252 -4.7041 -0.0017 0.0003 0.0013 3.1235 8.4444 12.8595 18.2466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8807 8.3186 13.7519 18.5023 28.1677 42.9777 44.2539 54.7502 65.7468 81.3305 92.7050 98.2871 103.1735 118.2571 123.4227 135.1992 136.9948 142.4451 152.6334 184.0946 215.1129 229.7782 253.5233 266.5824 295.6786 324.4531 381.0845 393.8600 420.1937 444.4581 479.9837 499.9196 509.1695 533.2862 588.5929 639.2037 696.6476 719.4657 723.9780 727.8235 736.0983 750.4627 769.9303 788.3424 813.2246 848.0537 856.7851 884.1031 889.1996 913.2772 972.8771 983.8790 989.9011 994.8032 1008.4208 1015.3063 1038.7165 1039.7003 1048.0866 1064.5350 1069.8800 1080.9402 1081.6521 1083.0740 1086.4656 1104.7715 1115.8847 1125.8992 1139.2591 1167.8580 1196.5526 1205.2087 1209.9679 1223.8356 1236.7693 1244.8701 1247.9979 1256.5128 1269.2410 1277.1133 1280.8232 1283.1582 1288.2874 1289.5888 1294.1238 1296.0073 1296.9127 1307.9570 1312.5509 1317.8864 1325.4631 1345.5011 1351.5409 1358.0964 1358.9565 1371.8693 1373.3737 1375.2579 1389.2506 1436.1392 1446.0947 1446.8877 1460.0393 1461.0419 1463.2678 1465.0440 1468.0106 1473.6369 1477.3245 1478.3393 1482.1807 1485.6773 1488.1606 1669.3470 2949.8406 2950.7922 2950.9455 2954.2014 2958.4382 2962.0460 2964.4096 2967.7108 2971.7247 2980.5168 2981.8936 2984.6135 2984.9751 2986.6421 2988.8411 2994.1083 2998.2811 2998.4439 3004.6437 3020.5046 3025.2183 3029.7702 3038.6356 3039.4028 3060.4799 3064.6743 3067.0580 3068.4040 3071.1771 3510.4801 1.7496 5.2962 6.9690 5.4514 4.5061 3.6189 2.1152 3.6523 3.7891 2.2672 3.0741 2.9255 2.8869 1.9216 4.5387 2.3245 2.2088 3.5890 2.1565 5.2977 5.0394 1.1167 6.2805 3.7335 4.7873 3.3651 3.5916 3.8810 2.8803 3.5651 3.3662 1.8006 2.9112 3.0495 4.6679 1.3099 4.3615 1.0724 1.0674 1.1407 1.1946 1.4104 1.7419 1.7687 1.5615 1.6395 4.8426 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