Gaussian 09 GINC-KIMIK2077 CBGUSER 000103543 EM64L-G09RevD.01 29-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 292.0632999999998 0 1 AuxInfo=1/0/N:10,8,13,6,16,9,7,17,12,11,4,18,15,14,5,1,3,2/rA:47BrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;;s4;s6;s6;s8;s7;s9;s10;s2s11;s3s12;s13;s16;s1s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16393.inp" -scrdir="/scratch/" chk=000103543.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 000103543 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 79 16 16 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 5 14 5 15 5 7 19 20 21 8 9 22 23 11 24 25 10 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 41 17 42 43 18 44 45 46 47 1.9468 1.4295 1.4273 1.4246 1.422 1.5282 1.5263 1.0956 1.0969 1.0965 1.5321 1.5309 1.097 1.0969 1.5236 1.0968 1.0955 1.5303 1.0971 1.0971 1.5297 1.0969 1.097 1.5304 1.0967 1.0966 1.522 1.097 1.095 1.5227 1.0977 1.0975 1.5297 1.0967 1.0969 1.0948 1.0959 1.0952 1.0963 1.5294 1.097 1.0968 1.5192 1.0972 1.0973 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 5 7 7 19 2 2 2 3 3 4 8 8 8 9 9 22 4 4 4 11 11 24 6 6 6 10 10 26 6 6 6 12 12 28 8 8 8 13 13 30 7 7 7 14 14 32 9 9 9 15 15 34 10 10 10 16 16 36 2 2 2 11 11 38 3 3 3 12 12 40 13 13 13 17 17 42 16 16 16 18 18 44 1 1 1 17 17 46 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 7 19 20 19 20 20 3 4 21 4 21 21 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 17 46 47 46 47 47 113.4239 111.5101 111.3648 110.5734 109.0387 109.386 108.3114 108.079 112.5251 110.8549 107.3534 109.6104 108.1633 108.1802 113.2883 108.9785 109.2521 108.9945 109.3331 106.7875 110.3262 109.6929 110.0554 109.5433 110.1039 107.0596 113.3799 108.9083 109.0904 109.4352 109.0495 106.7651 113.1713 109.0877 109.2565 109.2853 109.0263 106.8164 111.2118 109.3736 109.5885 109.6538 109.7285 107.1966 110.6535 108.6312 110.3767 109.1204 110.3875 107.5927 113.6525 109.6584 109.7162 109.0525 108.9481 105.4879 111.3289 109.6383 109.4926 109.633 109.4995 107.1546 111.1745 107.5417 109.9795 109.7328 111.0562 107.213 108.7047 110.7788 109.6284 109.0997 109.8493 108.769 111.3512 109.4928 109.6339 109.4591 109.6547 107.1542 111.0322 109.6557 109.3914 109.8453 110.1095 106.7083 109.7895 106.7038 106.4954 112.0211 112.0026 109.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 5 15 15 15 5 5 5 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 13 13 13 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 14 14 14 5 5 5 15 15 15 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 3 4 21 11 38 39 2 4 21 12 40 41 2 3 21 2 3 21 2 3 21 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 14 32 33 14 32 33 14 32 33 13 30 31 13 30 31 13 30 31 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 2 38 39 2 38 39 2 38 39 3 40 41 3 40 41 3 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 1 46 47 1 46 47 1 46 47 64.5008 -58.6477 -176.6072 59.8345 179.9791 -63.5877 56.1662 -179.9922 -62.2512 179.293 -60.8419 59.2039 53.8676 -70.9469 171.3226 175.7066 50.8921 -66.8383 -65.5966 169.5889 51.8585 -51.2037 69.5584 -172.9018 -173.7288 -52.9667 64.5731 68.6918 -170.5462 -53.0063 -176.9216 60.9872 -55.1929 -55.4052 -177.4963 66.3236 60.9306 -61.1605 -177.3407 177.6666 -60.4454 55.9886 56.1591 178.0471 -65.5189 -60.2308 61.6572 178.0912 51.7618 -68.0065 174.252 -69.0897 171.142 53.4005 173.4311 53.6628 -64.0787 -178.7275 -57.4684 59.7757 -56.9302 64.3289 -178.427 59.5209 -179.22 -61.9759 178.4987 -59.1649 56.2546 56.7214 179.0578 -65.5226 -59.6942 62.6422 178.0618 178.6678 -59.8451 57.4465 57.5728 179.0599 -63.6485 -59.9172 61.57 178.8616 -55.5969 -174.4348 67.2074 63.8773 -54.9606 -173.3184 -178.0808 63.0813 -55.2765 179.1965 58.2925 -60.8516 56.526 -64.378 176.478 -58.1358 -179.0398 61.8162 -178.6337 -57.4486 59.8401 59.8761 -178.9388 -61.6501 -57.4165 63.7687 -178.9427 178.3551 56.784 -59.9193 57.1503 -64.4208 178.8759 -60.1308 178.2981 61.5948 178.2194 -63.4191 60.1295 -60.3205 58.041 -178.4104 56.9144 175.2758 -61.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 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= 13695 NPrTT= 66516 LenC2= 10179 LenP2D= 31402. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.16D-03 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00225 0.00252 0.00303 0.00340 0.00346 0.00374 0.00386 0.00502 0.00530 0.00601 0.00709 0.01173 0.01443 0.02607 0.02981 0.03342 0.03453 0.03469 0.03485 0.03510 0.03581 0.03634 0.03765 0.04205 0.04731 0.04745 0.04793 0.04806 0.04811 0.04818 0.04838 0.04858 0.04908 0.04918 0.05027 0.05136 0.05185 0.05471 0.05567 0.05619 0.05784 0.06226 0.07158 0.07676 0.07908 0.07943 0.08172 0.08192 0.08254 0.08327 0.08381 0.08416 0.08427 0.08435 0.08449 0.08691 0.09006 0.10973 0.11583 0.11642 0.11892 0.12016 0.12139 0.12207 0.12242 0.12255 0.12273 0.12290 0.12348 0.13485 0.14461 0.15376 0.15794 0.16281 0.17034 0.19502 0.20364 0.21042 0.21615 0.21774 0.21897 0.21915 0.21923 0.22065 0.22126 0.22530 0.23653 0.26437 0.28150 0.28178 0.29019 0.29259 0.29315 0.29365 0.29389 0.29448 0.29582 0.29836 0.29980 0.30454 0.31407 0.32303 0.33259 0.33710 0.33903 0.33950 0.33968 0.33986 0.33992 0.33998 0.34005 0.34013 0.34020 0.34026 0.34032 0.34035 0.34044 0.34054 0.34059 0.34061 0.34089 0.34138 0.34161 0.34201 0.34206 0.34257 0.34324 0.34413 0.34451 0.34662 0.35013 0.38119 0.39335 0.42363 RFO step: Lambda=-1.92151300D-08. 1 2 0.00097810 0.00000068 0.00000051 0.00000001 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 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 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 3.85512 2.77462 2.80443 2.75846 2.79148 2.90355 2.92281 2.08749 2.09185 2.09586 2.91989 2.92019 2.09754 2.09760 2.92421 2.09126 2.08958 2.92067 2.09761 2.09797 2.92152 2.09764 2.09810 2.92003 2.09785 2.09775 2.90736 2.09343 2.09288 2.89276 2.09309 2.09270 2.92271 2.09707 2.09676 2.08329 2.09648 2.09529 2.10341 2.93180 2.09706 2.09693 2.88948 2.09085 2.09094 2.08131 2.08119 1.96956 1.97900 1.94369 1.89560 1.88060 1.94065 1.91575 1.88561 1.95070 1.96113 1.79659 1.86874 1.92504 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0.00004 0.00015 0.00018 0.00011 0.00021 0.00025 -0.00003 0.00008 0.00011 -0.00010 -0.00010 -0.00006 -0.00013 -0.00013 -0.00008 -0.00008 -0.00008 -0.00003 0.00083 0.00082 0.00076 0.00082 0.00082 0.00076 0.00081 0.00080 0.00074 -0.00010 -0.00019 -0.00015 -0.00015 -0.00024 -0.00020 -0.00015 -0.00024 -0.00020 -0.00001 0.00011 -0.00005 -0.00013 -0.00001 -0.00017 -0.00014 -0.00002 -0.00018 0.00050 0.00052 0.00045 0.00052 0.00055 0.00047 0.00054 0.00056 0.00049 0.00042 0.00040 0.00044 0.00053 0.00051 0.00055 0.00046 0.00044 0.00048 0.00104 0.00094 0.00097 0.00097 0.00088 0.00091 0.00098 0.00089 0.00092 0.00024 0.00021 0.00038 0.00026 0.00023 0.00040 0.00034 0.00031 0.00048 3.85513 2.77461 2.80450 2.75849 2.79156 2.90353 2.92277 2.08751 2.09185 2.09584 2.91990 2.92017 2.09755 2.09760 2.92424 2.09125 2.08958 2.92064 2.09760 2.09798 2.92154 2.09764 2.09811 2.91999 2.09785 2.09777 2.90734 2.09342 2.09288 2.89274 2.09310 2.09270 2.92266 2.09708 2.09677 2.08328 2.09648 2.09527 2.10340 2.93180 2.09706 2.09694 2.88947 2.09085 2.09095 2.08131 2.08117 1.96938 1.97901 1.94354 1.89568 1.88068 1.94064 1.91576 1.88561 1.95089 1.96113 1.79643 1.86882 1.92501 1.96293 1.97666 1.90768 1.90829 1.90526 1.90741 1.85456 1.92091 1.90530 1.91975 1.91087 1.93090 1.87539 1.97497 1.90830 1.90709 1.90851 1.90642 1.85467 1.96900 1.90712 1.90457 1.91172 1.91266 1.85528 1.97603 1.90744 1.90541 1.90834 1.90778 1.85493 1.91680 1.91790 1.93495 1.90718 1.90844 1.87801 1.96064 1.91879 1.91924 1.89902 1.90019 1.86324 1.97237 1.90794 1.90944 1.90648 1.90772 1.85628 1.94596 1.81959 1.90484 1.95961 1.92271 1.90803 1.87956 1.91252 1.90511 1.94329 1.93529 1.88786 1.96021 1.90710 1.90572 1.91434 1.91427 1.85944 1.93891 1.91459 1.91356 1.91484 1.91372 1.86683 1.94578 1.82156 1.82172 1.96974 1.96831 1.92567 1.14394 -0.95775 -3.07357 0.99788 3.11602 -1.13013 1.13681 -2.99158 -0.85054 -3.07636 -0.96000 1.10445 0.92609 -1.22238 2.94353 3.06881 0.92035 -1.19693 -1.17579 2.95894 0.84166 -0.93150 1.16620 -3.06331 -3.04820 -0.95050 1.10318 1.14960 -3.03589 -0.98221 -3.11433 1.03708 -0.98610 -0.98602 -3.11780 1.14221 1.03735 -1.09443 -3.11761 -3.12823 -0.99725 1.02460 1.02529 -3.12691 -1.10507 -0.99623 1.13475 -3.12659 0.96352 -1.13496 3.07445 -1.13081 3.05389 0.98012 3.08872 0.99023 -1.08354 -3.13855 -1.00690 1.01517 -1.00688 1.12477 -3.13635 1.01604 -3.13550 -1.11342 -3.10222 -0.98483 1.06178 1.05258 -3.11322 -1.06661 -0.97642 1.14097 -3.09561 -3.12419 -0.99705 1.02918 1.02785 -3.12819 -1.10197 -0.99605 1.13109 -3.12587 -0.99531 -3.02987 1.12233 1.10966 -0.92490 -3.05589 -3.12214 1.12648 -1.00450 -3.10137 1.08479 -1.01811 1.05314 -1.04388 3.13640 -0.97132 -3.06834 1.11194 3.13885 -1.01594 1.01151 1.01089 3.13928 -1.11645 -1.01355 1.11484 -3.14089 -3.13487 1.02825 -1.01689 1.02404 -1.09603 -3.14116 -1.01241 -3.13248 1.10557 3.13767 -1.10198 1.09487 -1.02559 1.01794 -3.06839 1.01978 3.06331 -1.02301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.005202 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.107200e-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 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 5 14 5 15 5 7 19 20 21 8 9 22 23 11 24 25 10 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 41 17 42 43 18 44 45 46 47 2.04 1.4683 1.484 1.4597 1.4772 1.5365 1.5467 1.1047 1.107 1.1091 1.5451 1.5453 1.11 1.11 1.5474 1.1066 1.1058 1.5455 1.11 1.1102 1.546 1.11 1.1103 1.5452 1.1101 1.1101 1.5385 1.1078 1.1075 1.5308 1.1076 1.1074 1.5466 1.1097 1.1096 1.1024 1.1094 1.1088 1.1131 1.5514 1.1097 1.1096 1.529 1.1064 1.1065 1.1014 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 5 7 7 19 2 2 2 3 3 4 8 8 8 9 9 22 4 4 4 11 11 24 6 6 6 10 10 26 6 6 6 12 12 28 8 8 8 13 13 30 7 7 7 14 14 32 9 9 9 15 15 34 10 10 10 16 16 36 2 2 2 11 11 38 3 3 3 12 12 40 13 13 13 17 17 42 16 16 16 18 18 44 1 1 1 17 17 46 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 7 19 20 19 20 20 3 4 21 4 21 21 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 17 46 47 46 47 47 112.8474 113.3884 111.3655 108.6098 107.7505 111.1913 109.7642 108.0374 111.7667 112.3647 102.9373 107.0707 110.2964 112.4727 113.2544 109.3031 109.3368 109.1629 109.2866 106.2579 110.0635 109.1691 109.9963 109.4813 110.6299 107.4488 113.1604 109.3384 109.2685 109.3479 109.229 106.2638 112.818 109.2671 109.1248 109.5355 109.5853 106.2991 113.2185 109.2848 109.1731 109.3415 109.3091 106.2784 109.8223 109.892 110.8616 109.2773 109.3416 107.6031 112.334 109.9408 109.965 108.8057 108.8708 106.7572 113.0146 109.3187 109.4001 109.2331 109.3009 106.3553 111.4977 104.2604 109.1422 112.2743 110.159 109.3193 107.6945 109.5798 109.1557 111.3394 110.883 108.1653 112.3128 109.2639 109.192 109.6867 109.6788 106.5371 111.097 109.6981 109.6411 109.7051 109.6471 106.9615 111.488 104.3706 104.3811 112.8513 112.7769 110.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 5 5 5 15 15 15 5 5 5 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 13 13 13 42 42 42 43 43 43 16 16 16 44 44 44 45 45 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 14 14 14 5 5 5 15 15 15 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 3 4 21 11 38 39 2 4 21 12 40 41 2 3 21 2 3 21 2 3 21 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 14 32 33 14 32 33 14 32 33 13 30 31 13 30 31 13 30 31 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 2 38 39 2 38 39 2 38 39 3 40 41 3 40 41 3 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 1 46 47 1 46 47 1 46 65.5508 -54.8529 -176.0924 57.1674 178.5291 -64.756 65.1352 -171.4146 -48.7376 -176.2362 -54.979 63.3051 53.036 -70.0447 168.6426 175.8084 52.7277 -68.585 -67.3938 169.5255 48.2127 -53.3612 66.8277 -175.5059 -174.6393 -54.4505 63.2159 65.8762 -173.935 -56.2686 -178.4253 59.4326 -56.4865 -56.4824 -178.6244 65.4565 59.4482 -62.6938 -178.6129 -179.2595 -57.1612 58.6803 58.7192 -179.1825 -63.341 -57.105 64.9933 -179.1652 55.2032 -65.0371 176.1424 -64.7967 174.963 56.1425 176.972 56.7317 -62.0888 -179.8196 -57.685 58.1684 -57.6828 64.4517 -179.6949 58.2195 -179.646 -63.7925 -177.7912 -56.4739 60.7915 60.2616 -178.4211 -61.1556 -55.9906 65.3267 -177.4079 -178.9972 -57.1157 58.976 58.9 -179.2186 -63.1269 -57.0611 64.8203 -179.088 -57.0265 -173.6051 64.3075 63.5862 -52.9924 -175.0798 -178.8772 64.5442 -57.5433 -177.7243 62.124 -58.3596 60.3107 -59.8411 179.6754 -55.6832 -175.8349 63.6815 179.8189 -58.232 57.9302 57.8893 179.8385 -63.9994 -58.0986 63.8505 -179.9873 -179.6741 58.8601 -58.3192 58.6176 -62.8482 -180.0275 -58.0629 -179.5288 63.292 179.7614 -63.1513 62.7098 -58.7768 58.3105 -175.8285 58.4101 175.4974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.0632999999998 AuxInfo=1/0/N:10,8,13,6,16,9,7,17,12,11,4,18,15,14,5,1,3,2/rA:47BrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;;s4;s6;s6;s8;s7;s9;s10;s2s11;s3s12;s13;s16;s1s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.479459 0.000000 14.166753 2.373502 0.000000 16.580001 2.436067 2.413776 0.000000 15.350476 1.429540 1.424627 1.528195 0.000000 9.244664 6.579013 4.947913 7.353146 6.214858 0.000000 16.831754 2.879271 3.023540 1.526324 2.522805 7.670861 0.000000 7.889571 7.676266 6.291791 8.704817 7.462450 1.532108 9.047621 0.000000 10.445317 5.176846 3.777774 6.179766 4.905310 1.530915 6.610474 2.558457 0.000000 6.719218 9.042994 7.505076 9.908444 8.762431 2.559298 10.164729 1.530311 3.927874 0.000000 16.865620 2.433744 3.551690 2.503302 2.888381 7.906366 1.523576 9.149187 6.744541 10.338261 0.000000 11.780279 4.197754 2.393572 4.802418 3.684732 2.554692 5.205830 3.925858 1.529659 5.112267 5.530938 0.000000 5.366614 10.163657 8.802718 11.216364 9.987554 3.907974 11.506857 2.525642 5.083693 1.530436 11.580976 6.421040 0.000000 15.636267 1.427283 2.903153 2.874876 2.388081 6.820700 2.504744 7.944382 5.560955 9.213217 1.522040 4.543650 10.368080 0.000000 12.998969 2.786904 1.421972 3.698324 2.353111 3.921017 4.304685 5.113219 2.554835 6.444108 4.500660 1.522655 7.638294 3.428253 0.000000 4.249540 11.516310 10.031798 12.435052 11.280602 5.085527 12.664314 3.886191 6.412182 2.526889 12.801311 7.638849 1.529684 11.654658 8.951203 0.000000 2.846215 12.672670 11.321260 13.734282 12.513789 6.399755 13.997576 5.051540 7.609681 3.886863 14.058882 8.934162 2.526345 12.844372 10.164382 1.529370 0.000000 1.946832 14.000303 12.544046 14.947269 13.787500 7.596861 15.165136 6.359934 8.905855 5.039256 15.283049 10.150821 3.873545 14.124477 11.452490 2.512921 1.519227 0.000000 16.567381 3.381701 2.614362 1.095558 2.170783 7.337645 2.154067 8.751593 6.294211 9.871995 3.449213 4.850718 11.232056 3.852365 3.964741 12.385385 13.726488 14.884892 0.000000 17.469752 2.729643 3.347055 1.096946 2.152287 8.281780 2.141266 9.580862 7.030400 10.840067 2.793804 5.730114 12.104177 3.304600 4.490794 13.365343 14.628528 15.875805 1.774661 0.000000 15.425167 2.044752 2.050813 2.140887 1.096521 6.414877 3.452649 7.582644 5.055808 8.930669 3.846730 3.988171 10.094172 3.308790 2.605059 11.423494 12.607189 13.909295 2.526493 2.406416 0.000000 9.398363 6.687422 5.043661 7.389074 6.370653 1.097037 7.490947 2.155010 2.154171 2.761399 7.703256 2.761944 4.190555 6.702202 4.196576 5.195189 6.584339 7.682115 7.391484 8.378393 6.744628 0.000000 9.396151 6.968233 5.078410 7.422190 6.386938 1.096861 7.842717 2.158396 2.158388 2.808404 8.275032 2.798783 4.209054 7.306815 4.208039 5.222594 6.588872 7.685197 7.246495 8.361771 6.504684 1.761157 0.000000 16.120577 3.337709 2.791783 2.158901 2.842659 7.015979 1.096790 8.438374 6.113921 9.452379 2.154582 4.667877 10.841033 2.817416 4.063226 11.924556 13.298347 14.408988 2.440188 3.048366 3.844867 6.730887 7.163545 0.000000 17.823377 3.850918 4.024385 2.162512 3.469316 8.659881 1.095456 10.067762 7.650883 11.141321 2.160710 6.211967 12.512507 3.454909 5.356139 13.632903 14.991711 16.127394 2.519289 2.429215 4.272132 8.446932 8.774737 1.762930 0.000000 7.911184 7.835716 6.506052 8.889552 7.584287 2.154187 9.401945 1.097147 2.802406 2.159377 9.529425 4.232457 2.737383 8.285716 5.255135 4.156001 5.140374 6.507001 8.915432 9.696707 7.546057 3.056534 2.484376 8.880532 10.431324 0.000000 7.956091 7.536228 6.445764 8.827475 7.528578 2.156527 9.081244 1.097141 2.760235 2.154426 8.999971 4.181893 2.752116 7.712986 5.203403 4.177177 5.178966 6.555637 9.006159 9.671612 7.707805 2.517840 3.060462 8.513774 10.130689 1.761214 0.000000 10.494836 5.362428 4.079115 6.394064 5.041250 2.155240 7.047295 2.800456 1.096863 4.237244 7.210284 2.156673 5.219706 5.994904 2.774254 6.609487 7.700287 9.044344 6.479763 7.143218 4.952258 3.057312 2.490349 6.673915 8.084325 2.597131 3.096200 0.000000 10.460389 5.021797 4.080917 6.399769 5.058787 2.157514 6.701021 2.768523 1.097007 4.185677 6.586480 2.153456 5.171333 5.274722 2.793173 6.560713 7.661813 9.011833 6.688873 7.202904 5.295372 2.513891 3.061885 6.258461 7.776094 3.112736 2.516478 1.761464 0.000000 6.902529 9.348927 7.605604 9.974641 8.904112 2.782747 10.302247 2.158237 4.227051 1.096675 10.630896 5.248646 2.161929 9.589760 6.640886 2.747555 4.164072 5.136716 9.818305 10.919742 9.020462 3.064951 2.584330 9.564334 11.236735 2.513415 3.060043 4.444760 4.728996 0.000000 6.933712 9.110894 7.572498 9.938319 8.872225 2.803920 10.030947 2.160897 4.210856 1.096556 10.175533 5.226568 2.162793 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12.323840 10.227910 4.784234 4.446242 11.191427 12.851755 2.590447 3.149605 5.178623 5.484025 2.531097 3.096387 13.045046 12.600177 7.041771 6.828843 1.776531 0.000000 16.400171 2.055175 3.938679 3.907075 3.357335 7.543204 3.502503 8.671196 6.380905 9.886604 2.206385 5.410812 11.078749 1.102427 4.411217 12.318009 13.535399 14.759048 4.941251 4.147381 4.080341 7.285537 8.076770 3.835720 4.363133 9.104525 8.387065 6.937274 5.989032 10.301891 9.674758 2.498424 2.571671 5.069407 6.130068 10.856612 11.433655 0.000000 15.211044 2.124366 2.678021 3.336764 2.750644 6.129596 2.805365 7.408213 5.118448 8.525975 2.185003 3.958784 9.833265 1.109408 3.273703 10.999170 12.309533 13.471867 4.130866 4.035685 3.723407 5.811518 6.549079 2.625026 3.824776 7.903922 7.286720 5.797774 4.936144 8.832625 8.287341 3.094587 2.498368 3.462832 4.589580 9.741878 10.222079 1.804266 0.000000 13.321268 2.604972 2.123496 4.124880 2.678828 4.265140 4.627824 5.311726 2.844243 6.699901 4.569063 2.192705 7.847953 3.280454 1.108779 9.211193 10.394745 11.712328 4.552989 4.811246 2.890296 4.424217 4.801644 4.421511 5.720438 5.532154 5.179028 3.208560 2.606976 7.060807 6.787603 5.204362 5.254675 2.515549 3.094938 7.753805 8.011229 3.755072 2.898534 0.000000 13.323455 3.426399 2.121338 4.060943 2.738676 4.262434 5.016456 5.285876 2.809200 6.703017 5.421741 2.190197 7.833626 4.456272 1.113076 9.221065 10.391083 11.727863 4.099987 4.710068 2.456863 4.786277 4.473879 4.843754 5.992692 5.189486 5.432682 2.601262 3.106634 6.851738 7.037458 5.966333 6.264747 3.095314 2.537284 7.925630 7.779386 5.132740 4.222845 1.799402 0.000000 4.690874 11.988768 10.224431 12.569951 11.571092 5.279866 12.792371 4.255300 6.695240 2.808201 13.197013 7.818118 2.180833 12.183881 9.189012 1.109717 2.190529 2.775477 12.337590 13.548911 11.713537 5.435478 5.178355 11.934357 13.659845 4.457223 4.785809 6.835986 7.036997 2.587509 3.121500 14.154349 13.441847 7.915964 7.778467 3.095356 2.534398 12.659084 11.243414 9.483738 9.338033 0.000000 4.685066 11.740495 10.204887 12.574050 11.524858 5.269250 12.646080 4.242064 6.669556 2.804668 12.862453 7.800484 2.179847 11.783024 9.150864 1.109646 2.190374 2.770896 12.484918 13.558974 11.764946 5.134579 5.472332 11.782784 13.551222 4.782490 4.426276 7.030260 6.775088 3.140326 2.567428 13.833654 13.006429 7.708701 7.972771 2.533366 3.095111 12.136407 10.804630 9.263775 9.457172 1.778703 0.000000 3.107682 13.124187 11.606715 13.995702 12.823651 6.690194 14.372855 5.284463 7.831872 4.253184 14.653438 9.204676 2.810490 13.479134 10.374044 2.188228 1.106430 2.168650 13.835707 14.885182 12.804382 7.030685 6.820774 13.624113 15.319328 5.169536 5.463689 7.757337 7.954220 4.449267 4.783995 15.526855 14.987572 9.455468 9.316571 3.130905 2.579280 13.834292 12.628374 10.526046 10.357598 2.542683 3.103953 0.000000 3.103325 12.892800 11.585064 13.994994 12.777157 6.677770 14.238894 5.269052 7.805079 4.247494 14.348733 9.185378 2.805344 13.113437 10.335392 2.187529 1.106479 2.167943 13.963051 14.889704 12.846259 6.797346 7.043135 13.487980 15.218843 5.447163 5.146213 7.923785 7.718204 4.789580 4.440006 15.230687 14.594564 9.278810 9.475476 2.570664 3.126848 13.353036 12.235164 10.323159 10.459896 3.103624 2.544654 1.778419 0.000000 2.547573 14.545113 12.844105 15.198645 14.178604 7.870569 15.399266 6.732147 9.253917 5.325759 15.761249 10.428727 4.286549 14.717129 11.777269 2.850345 2.204317 1.101382 14.971985 16.174260 14.303235 7.972596 7.812585 14.528817 16.266334 6.860708 7.073489 9.357432 9.497294 5.221870 5.498613 16.723274 15.966719 10.499736 10.412571 4.810545 4.469921 15.134317 13.765066 12.013991 11.904544 2.634599 3.182358 2.536231 3.106119 0.000000 2.547687 14.328428 12.819157 15.192820 14.130960 7.854926 15.266825 6.715529 9.226269 5.316414 15.468379 10.406416 4.279470 14.372324 11.737913 2.845680 2.203351 1.101316 15.086469 16.173442 14.336706 7.758903 8.005555 14.393578 16.164646 7.071915 6.823210 9.493915 9.292873 5.514482 5.191770 16.438926 15.586844 10.333021 10.552201 4.457267 4.809332 14.683483 13.394060 11.829088 11.990648 3.183252 2.624470 3.106085 2.536275 1.807959 0.000000 1.7136900 0.0365224 0.0364636 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= 223 223 223 223 223 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 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= 13695 NPrTT= 66516 LenC2= 10064 LenP2D= 31038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.23D-03 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 223 223 223 223 223 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -751.363844492791 -751.494364117507 -0.130519624716 -751.796762679759 -0.302398562252 -751.797559525817 -0.000796846057 -751.801782354881 -0.004222829064 -751.801838568397 -0.000056213516 -751.801850553587 -0.000011985190 -751.801851321293 -0.000000767706 -751.801851375293 -0.000000054000 -751.801851382769 -0.000000007476 -751.801851383637 -0.000000000868 -751.801851383670 -0.000000000033 -751.801851383667 0.000000000003 -751.801851384 13 7.401274807705e+02 -4.222412431879e+03 1.491536564243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 192875 IEndB= 192875 NGot= 402653184 MDV= 402534310 LenX= 402534310 LenY= 402476748 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. 9.67853739e-01 -1.45925423e-01 5.64142816e-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 35 8 8 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 -0.025189227 0.007127862 -0.011440061 -0.002771821 0.000217108 -0.032264739 0.008008719 -0.004760231 0.026340546 -0.000066054 -0.002664172 0.007172878 0.020630042 -0.020315370 0.000596500 0.000252116 0.002105358 -0.001669320 -0.000972692 -0.000888451 0.007404105 0.004256447 -0.001833501 0.003915499 0.001805746 -0.000595784 0.000141284 0.002759528 0.002388241 -0.008404883 0.004343969 0.002176975 0.002802795 0.000328210 -0.004162451 0.004476093 -0.000059257 -0.003798138 0.008734072 0.004580522 0.018538105 0.014423364 -0.027235200 0.003968535 -0.002576130 -0.001193945 0.001640092 -0.005097597 0.000463929 -0.000787280 0.002656798 0.013510042 -0.003201473 0.005713894 -0.002712455 -0.006620635 -0.001108505 0.002400313 -0.001199740 -0.006842924 -0.000711239 0.002662462 -0.013310415 0.000780748 0.002995001 0.007880003 -0.000199261 -0.007807034 0.002470247 -0.005264257 -0.001015085 0.004094653 0.005444271 -0.002188068 0.003805624 -0.001442790 -0.003198514 -0.007385307 0.000526226 0.007719714 -0.002692366 -0.000816425 -0.003133324 -0.008052356 -0.000520983 0.008024588 -0.002883851 -0.000941369 -0.007543802 0.002793894 0.000583129 0.003420878 0.007225348 0.005420405 0.002745552 -0.004715790 0.000153167 0.006197634 0.004908668 0.001365316 0.004564684 0.005407769 -0.000004788 -0.007257812 0.000983537 0.000483342 0.007318699 -0.002496879 -0.000474299 -0.003280803 -0.006842273 -0.000578487 0.003299315 -0.006813074 -0.007129332 -0.000822562 0.007526082 0.001557178 0.007934284 -0.005107406 -0.000640209 -0.003819297 -0.011243983 0.000527026 -0.007575381 0.002705137 0.001015964 0.003357474 0.007133958 -0.001018563 -0.003055669 -0.005228561 -0.000934779 0.005944270 -0.001233175 -0.000545723 -0.005361691 0.001188758 0.000226802 0.002539438 0.004908092 0.032264739 0.007262000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.816984166595 -751.817048635823 -0.000064469228 -751.817048675659 -0.000000039837 -751.817048727376 -0.000000051716 -751.817048744860 -0.000000017484 -751.817048746117 -0.000000001257 -751.817048746184 -0.000000000067 -751.817048746211 -0.000000000028 -751.817048746 8 7.389636170298e+02 -4.180028989877e+03 1.471167835339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 192875 IEndB= 192875 NGot= 402653184 MDV= 402534310 LenX= 402534310 LenY= 402476748 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757927 -18.755442 -9.984133 -9.950799 -9.933612 -9.933322 -9.907949 -9.903290 -9.896201 -9.892626 -9.892455 -9.892439 -9.892407 -9.891388 -9.890676 -9.890333 -9.889271 -0.953935 -0.897869 -0.755699 -0.734984 -0.722398 -0.717139 -0.697889 -0.681608 -0.657730 -0.621288 -0.584530 -0.571693 -0.560951 -0.542538 -0.527640 -0.516317 -0.515964 -0.488364 -0.447769 -0.442571 -0.437815 -0.430091 -0.416160 -0.402329 -0.397527 -0.387963 -0.386969 -0.383777 -0.374713 -0.368573 -0.360260 -0.353519 -0.349192 -0.332784 -0.330588 -0.326186 -0.320776 -0.313816 -0.306928 -0.304518 -0.296173 -0.291501 -0.289250 -0.286694 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-0.12932 0.00672 0.03777 0.63500 0.30617 0.46670 -0.02002 -0.80059 0.57244 0.12108 -0.33726 -0.07025 -0.02774 0.13637 -0.43333 0.43187 -0.15368 -0.17370 -0.06496 0.18541 -0.02191 -0.00815 -0.87657 -0.02412 0.36648 0.03523 -0.19637 -0.55372 -0.23265 0.10047 0.06234 -0.21585 0.49202 0.30038 0.51018 -0.27254 -0.09124 0.20219 0.44131 -0.37144 0.22687 0.02074 0.71046 -0.28805 0.06162 0.51624 0.30441 0.15043 -0.21978 -0.76756 0.32559 -0.16099 0.12178 -0.29621 0.00544 0.08560 0.09709 -0.07910 -0.76829 0.06745 0.37550 -0.06612 0.31017 0.07548 0.09728 -0.08754 0.04397 0.36870 0.01536 -0.24402 0.26726 0.08446 -0.24780 0.51188 -0.61094 0.63792 0.40308 -0.93188 0.24704 0.17790 -0.82479 0.04804 0.20327 0.01169 -0.37798 -0.56271 0.11234 -0.41315 -0.31251 0.70234 -0.00289 -1.68582 0.13459 0.51818 -0.49676 -0.28888 -0.16313 0.77494 0.01198 0.99579 0.18960 0.31729 0.07608 -0.25216 0.17907 0.09975 -0.32906 -0.02883 0.24948 -0.20596 0.03236 0.73323 0.21332 0.18541 0.08365 -0.10785 -0.07678 -0.00286 -0.00055 -0.11974 -0.01878 -0.07713 0.07291 -0.05730 -0.06661 0.06485 -0.00520 -0.05770 0.03605 -0.01213 -0.00290 -0.00168 -0.00584 0.00402 0.00052 0.00021 -0.00042 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21318 0.76833 1.05179 1.34513 1.25543 0.29947 0.55404 0.48041 0.02875 0.02981 0.02532 1.13242 0.85933 0.94833 0.90018 1.32612 0.98014 1.09911 0.48610 0.17935 0.33793 1.13240 0.85935 0.94238 0.92493 0.94490 1.30835 1.15829 0.15435 0.46916 0.38694 1.17426 0.81421 0.72520 0.62644 0.89113 0.90738 0.87514 0.14206 0.17599 0.09337 1.17460 0.81398 0.76341 0.52062 0.78758 0.75268 0.92774 0.03094 0.07876 0.14798 1.17431 0.81422 0.72372 0.61912 0.85778 0.91424 0.87953 0.04733 0.20710 0.14365 1.17429 0.81429 0.72346 0.62172 0.92758 0.85417 0.87682 0.21106 0.06324 0.13899 1.17431 0.81421 0.72337 0.62029 0.85877 0.91364 0.87934 0.04998 0.20603 0.14477 1.17430 0.81424 0.72276 0.62046 0.85672 0.91455 0.88177 0.05986 0.18773 0.14605 1.17431 0.81421 0.72355 0.62002 0.85811 0.91387 0.87979 0.04967 0.20429 0.14503 1.17429 0.81428 0.72546 0.60955 0.88636 0.87343 0.90401 0.13734 0.10482 0.15543 1.17428 0.81420 0.72506 0.61435 0.85499 0.92621 0.88464 0.05990 0.21168 0.13959 1.17431 0.81422 0.72398 0.62065 0.85558 0.91694 0.87887 0.04747 0.20595 0.14006 1.17442 0.81418 0.74531 0.61159 0.92671 0.86784 0.78459 0.13886 0.14356 0.10047 1.17442 0.81413 0.74380 0.61655 0.76411 0.95093 0.86457 0.00570 0.19428 0.12139 1.17431 0.81422 0.72420 0.62343 0.84948 0.91745 0.88263 0.05037 0.19576 0.14488 1.17430 0.81422 0.72649 0.60925 0.84028 0.93499 0.88543 0.01869 0.18741 0.12242 1.17449 0.81411 0.72920 0.81974 0.74141 0.95786 0.87212 0.10359 0.30538 0.17666 0.51109 0.27246 0.51175 0.28656 0.51955 0.27535 0.51381 0.29110 0.51375 0.29002 0.51164 0.26649 0.51564 0.27044 0.51379 0.29019 0.51369 0.29172 0.51365 0.29385 0.51339 0.29517 0.51373 0.29083 0.51375 0.29201 0.51227 0.28111 0.51211 0.28893 0.51244 0.28223 0.51218 0.27922 0.51349 0.28915 0.51357 0.28792 0.51758 0.26884 0.51303 0.28661 0.51352 0.27430 0.51550 0.29819 0.51324 0.28835 0.51327 0.28898 0.51174 0.26138 0.51169 0.26170 0.51141 0.21056 0.51145 0.21069 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 Br O O 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 -0.051664 -0.249006 -0.281049 -0.425180 0.001714 -0.380996 -0.405630 -0.384719 -0.378446 -0.382846 -0.384971 -0.404917 -0.378018 -0.307534 -0.249882 -0.376750 -0.313470 -0.694557 0.216452 0.201691 0.205107 0.195084 0.196235 0.221869 0.213921 0.196020 0.194593 0.192504 0.191441 0.195433 0.194233 0.206614 0.198960 0.205336 0.208599 0.197358 0.198502 0.213578 0.200357 0.212177 0.186318 0.198405 0.197751 0.226882 0.226606 0.278037 0.277858 0.00000 1.05245127e+00 -1.86115507e-01 5.70023097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6751 -0.4731 1.4489 3.0788 -167.2826 -120.4803 -123.0287 3.6169 -2.3530 4.2883 -30.3521 16.4502 13.9018 3.6169 -2.3530 4.2883 1023.9262 -10.4262 1.9040 114.6936 -57.3917 99.1241 93.6805 -9.2067 1.7706 19.2297 -34775.8604 -556.5436 -555.1759 408.0033 -245.5170 91.7168 -21.5961 -47.5509 0.0066 -4666.1234 -4676.9302 -182.7487 86.3157 -14.9525 -12.6382 0 -751.8170487 4.53E-9 7.929E-6 -22.5660223,12.230345,10.3356773,2.689093,-1.7494023,3.1882621 C01 [X(C15H29Br1O2)] 1.0524513 -0.1861155 0.5700231 @ 0.000005590 0.000002462 0.000003662 0.000012135 -0.000000046 -0.000033587 -0.000007994 -0.000012220 0.000005586 0.000012056 -0.000005954 -0.000016657 -0.000002931 0.000021300 0.000051727 0.000005406 0.000000268 0.000003098 -0.000005374 -0.000004057 0.000000703 -0.000008179 0.000000655 -0.000004444 -0.000010037 -0.000005060 0.000001106 -0.000003785 -0.000003279 0.000001968 -0.000002420 0.000006447 -0.000007301 0.000005445 -0.000010515 -0.000005334 -0.000003086 -0.000000963 0.000000254 0.000004449 -0.000010393 0.000003184 -0.000013767 0.000004341 -0.000004843 0.000011299 -0.000002080 0.000003080 -0.000008278 -0.000002180 -0.000011771 0.000012170 0.000001939 0.000020277 0.000001549 -0.000005624 0.000006090 0.000002704 -0.000006061 0.000006866 0.000003857 0.000006714 0.000004696 -0.000001698 0.000006374 0.000001119 0.000000726 0.000002611 0.000004100 -0.000001825 -0.000001656 -0.000007489 0.000000453 -0.000004823 -0.000005134 0.000001749 -0.000002074 0.000002476 0.000001100 0.000001998 -0.000002660 0.000002001 -0.000004564 0.000002917 -0.000000566 -0.000000446 -0.000003359 -0.000005932 0.000002698 0.000004956 0.000000941 0.000008709 0.000000085 -0.000004698 -0.000006374 -0.000004567 0.000004258 0.000002783 -0.000005266 -0.000002973 0.000002742 0.000000435 -0.000000565 -0.000001152 0.000005734 0.000003636 0.000004426 0.000001663 0.000000473 0.000000755 -0.000001185 -0.000000332 -0.000007202 -0.000017517 -0.000003819 -0.000003838 -0.000005168 0.000002140 -0.000005940 0.000000317 -0.000001085 -0.000001931 0.000000256 -0.000004894 0.000003532 0.000003994 0.000000187 0.000008264 0.000003018 0.000004323 0.000001041 0.000000257 0.000005323 0.000003169 -0.000003701 -0.000008207 0.000004559 0.000003892 -0.000001527 0.000010645 -0.000007533 292.0632999999998 AuxInfo=1/0/N:10,8,13,6,16,9,7,17,12,11,4,18,15,14,5,1,3,2/rA:47BrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;;s4;s6;s6;s8;s7;s9;s10;s2s11;s3s12;s13;s16;s1s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103543 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H29BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0632999999998 0 1 AuxInfo=1/0/N:10,8,13,6,16,9,7,17,12,11,4,18,15,14,5,1,3,2/rA:47BrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;;s4;s6;s6;s8;s7;s9;s10;s2s11;s3s12;s13;s16;s1s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26973.inp" -scrdir="/scratch/" chk=000103543-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 000103543 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 79 16 16 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000355 0.000091 0.091266 0.025169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.933731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.0804854700 239 543 239 71 71 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 0 292.0632999999998 AuxInfo=1/0/N:10,8,13,6,16,9,7,17,12,11,4,18,15,14,5,1,3,2/rA:47BrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;;s4;s6;s6;s8;s7;s9;s10;s2s11;s3s12;s13;s16;s1s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.899872 0.000000 14.448485 2.424072 0.000000 16.849979 2.496680 2.410055 0.000000 15.691955 1.468263 1.459716 1.536493 0.000000 9.462422 6.718982 5.003745 7.395356 6.318317 0.000000 17.095129 2.938493 3.007184 1.546686 2.546491 7.684070 0.000000 8.110689 7.883384 6.360945 8.766558 7.583454 1.545138 9.126482 0.000000 10.690020 5.368599 3.825966 6.226021 5.004902 1.545300 6.682747 2.580852 0.000000 6.907779 9.219558 7.583167 9.971468 8.888910 2.579665 10.209650 1.545550 3.962722 0.000000 17.298205 2.498565 3.599017 2.535530 2.938240 8.036298 1.547424 9.388349 6.968206 10.517618 0.000000 12.024159 4.312976 2.428980 4.827201 3.765789 2.575079 5.208811 3.959920 1.546001 5.154689 5.637729 0.000000 5.532423 10.425465 8.921677 11.325247 10.162365 3.962388 11.625903 2.580592 5.161328 1.545216 11.868894 6.502619 0.000000 16.117509 1.484043 2.976532 2.926477 2.459730 6.992798 2.525106 8.234512 5.840690 9.435781 1.538510 4.691345 10.706817 0.000000 13.244355 2.975555 1.477185 3.764243 2.454539 3.937109 4.407543 5.136502 2.555787 6.480463 4.721567 1.530783 7.716726 3.699342 0.000000 4.385152 11.751042 10.161333 12.547762 11.462282 5.158083 12.753346 3.962369 6.505417 2.578462 13.031807 7.733010 1.546629 11.930780 9.043463 0.000000 2.963951 12.971419 11.484824 13.886085 12.734215 6.500724 14.147460 5.153629 7.734169 3.958749 14.374210 9.060519 2.573139 13.208208 10.289257 1.551442 0.000000 2.040042 14.259827 12.701279 15.086653 13.998963 7.698235 15.270070 6.466285 9.029929 5.118666 15.527471 10.273067 3.923696 14.415160 11.574806 2.540220 1.529047 0.000000 16.725617 3.430195 2.577720 1.104654 2.159713 7.307846 2.201755 8.704452 6.233081 9.851179 3.505621 4.810421 11.228001 3.912227 3.934680 12.409663 13.769369 14.937901 0.000000 17.770956 2.787906 3.354587 1.106961 2.150176 8.347733 2.185292 9.664780 7.096189 10.926697 2.823448 5.775053 12.238806 3.355867 4.567745 13.504998 14.808643 16.045155 1.789659 0.000000 15.746846 2.028550 2.117542 2.212156 1.109082 6.527427 3.519913 7.668444 5.112330 9.053400 3.895542 4.080622 10.238730 3.353408 2.639865 11.603367 12.805913 14.125717 2.590866 2.449948 0.000000 9.589888 6.740699 5.121638 7.465808 6.463975 1.109970 7.529369 2.180221 2.178544 2.796907 7.790609 2.806149 4.243638 6.776463 4.216023 5.259811 6.669216 7.758687 7.454682 8.462404 6.843803 0.000000 9.622035 7.105739 5.107910 7.411791 6.489180 1.110002 7.735690 2.180681 2.180173 2.820701 8.290464 2.795381 4.257738 7.403746 4.232721 5.292062 6.694623 7.796497 7.162195 8.395485 6.691168 1.775950 0.000000 16.291398 3.349762 2.724128 2.177373 2.839549 6.946279 1.106645 8.434536 6.106143 9.416228 2.182060 4.592596 10.873338 2.800375 4.095244 11.928719 13.359269 14.426155 2.496950 3.092236 3.889054 6.713728 6.946764 0.000000 18.033029 3.938452 4.000732 2.187376 3.502122 8.634674 1.105758 10.106598 7.691589 11.140479 2.196121 6.187353 12.584549 3.493208 5.442840 13.670403 15.090977 16.177436 2.564670 2.499750 4.361326 8.465558 8.606154 1.783595 0.000000 8.171004 8.105248 6.556570 8.920085 7.708887 2.180703 9.455273 1.110005 2.822211 2.181188 9.790292 4.254497 2.808234 8.638255 5.275978 4.256130 5.273864 6.655152 8.792893 9.761317 7.639987 3.095947 2.527270 8.833451 10.429886 0.000000 8.157338 7.760584 6.548091 8.945640 7.663954 2.179941 9.272322 1.110198 2.798118 2.179791 9.352988 4.245947 2.810643 8.085714 5.238106 4.246535 5.266595 6.640080 9.015905 9.796816 7.746407 2.544569 3.095813 8.640556 10.301010 1.776204 0.000000 10.738672 5.669289 4.134546 6.434459 5.180061 2.179937 7.120731 2.803308 1.110025 4.254896 7.489958 2.184026 5.279005 6.380353 2.806101 6.693447 7.817097 9.171668 6.355658 7.218963 5.054051 3.094218 2.541206 6.645135 8.110018 2.588378 3.104855 0.000000 10.720301 5.197141 4.138717 6.483704 5.138820 2.178269 6.880044 2.813068 1.110266 4.244090 6.918641 2.184850 5.277673 5.629231 2.773376 6.674762 7.805304 9.147129 6.669792 7.285666 5.248911 2.526081 3.094286 6.383071 7.943822 3.160009 2.572589 1.776686 0.000000 7.112838 9.512049 7.658420 9.990444 9.019327 2.806153 10.251096 2.180468 4.256968 1.110136 10.714920 5.272317 2.180909 9.746877 6.672207 2.814493 4.256061 5.247734 9.750971 10.971585 9.183618 3.110045 2.590864 9.416836 11.120499 2.538972 3.095497 4.463547 4.784779 0.000000 7.094346 9.220782 7.653316 10.015672 8.982265 2.808166 10.086075 2.178980 4.241244 1.110084 10.319646 5.267651 2.180451 9.262497 6.643095 2.799507 4.244173 5.227555 9.955386 11.005018 9.272654 2.567190 3.152397 9.240426 11.003664 3.095346 2.531115 4.780344 4.417609 1.776388 0.000000 18.209542 2.776430 4.322614 2.818729 3.337429 8.940490 2.188207 10.250984 7.777777 11.444262 1.107794 6.492602 12.759955 2.172457 5.411476 13.970731 15.281841 16.473614 3.846603 2.655208 4.086222 8.758084 9.211103 3.098149 2.515486 10.591268 10.179128 8.208204 7.684198 11.660468 11.289627 0.000000 17.521705 3.447077 4.368456 3.506400 3.943208 8.416267 2.200381 9.781936 7.487338 10.809539 1.107504 6.165184 12.181765 2.173072 5.448355 13.265974 14.632085 15.721868 4.365528 3.844964 4.950592 8.031123 8.685090 2.509301 2.564130 10.287654 9.727460 8.127301 7.408890 11.019156 10.501511 1.787693 0.000000 12.126038 4.364637 2.660610 4.930247 4.010462 2.800065 4.972985 4.251565 2.187449 5.264070 5.288794 1.107614 6.679438 4.379673 2.159453 7.799099 9.183219 10.316641 5.017952 5.938882 4.576222 2.574265 3.101510 4.222073 5.940515 4.790622 4.458036 3.102073 2.557392 5.428841 5.141402 6.248270 5.634555 0.000000 12.172394 4.875923 2.623306 4.835114 4.022633 2.834218 5.283426 4.266822 2.187608 5.307640 5.994049 1.107411 6.708022 5.282024 2.160146 7.850387 9.223121 10.373838 4.567567 5.820916 4.302195 3.174293 2.600167 4.602813 6.147072 4.447547 4.796328 2.528947 3.102553 5.191012 5.496072 6.853245 6.535654 1.777768 0.000000 5.604132 10.328850 9.052249 11.460677 10.217804 4.247692 11.739479 2.803153 5.267733 2.180309 11.840198 6.677132 1.109724 10.591406 7.779443 2.180437 2.795560 4.210566 11.467034 12.338765 10.290479 4.443885 4.788771 11.033776 12.740301 3.120008 2.575708 5.435986 5.148069 3.096143 2.540939 12.700664 12.139030 6.812259 7.053008 0.000000 5.612223 10.606117 9.070309 11.452273 10.265985 4.256768 11.892852 2.818939 5.296164 2.181240 12.198602 6.693701 1.109560 11.031389 7.820312 2.181194 2.798225 4.216160 11.302715 12.323840 10.227910 4.784234 4.446242 11.191427 12.851755 2.590447 3.149604 5.178623 5.484025 2.531096 3.096386 13.045046 12.600177 7.041770 6.828842 1.776530 0.000000 16.400171 2.055176 3.938679 3.907076 3.357335 7.543204 3.502503 8.671196 6.380905 9.886604 2.206386 5.410812 11.078749 1.102428 4.411217 12.318008 13.535399 14.759048 4.941251 4.147381 4.080342 7.285537 8.076770 3.835721 4.363133 9.104524 8.387064 6.937274 5.989032 10.301891 9.674758 2.498425 2.571672 5.069408 6.130069 10.856612 11.433654 0.000000 15.211044 2.124366 2.678021 3.336764 2.750643 6.129596 2.805364 7.408214 5.118449 8.525976 2.185003 3.958785 9.833265 1.109407 3.273702 10.999170 12.309534 13.471867 4.130866 4.035684 3.723407 5.811518 6.549079 2.625026 3.824776 7.903922 7.286720 5.797775 4.936145 8.832626 8.287341 3.094587 2.498367 3.462833 4.589580 9.741879 10.222079 1.804266 0.000000 13.321268 2.604972 2.123496 4.124880 2.678828 4.265141 4.627824 5.311726 2.844244 6.699901 4.569064 2.192705 7.847953 3.280454 1.108779 9.211193 10.394745 11.712328 4.552988 4.811246 2.890296 4.424217 4.801644 4.421511 5.720438 5.532154 5.179028 3.208560 2.606976 7.060807 6.787603 5.204362 5.254675 2.515549 3.094938 7.753805 8.011229 3.755072 2.898534 0.000000 13.323454 3.426399 2.121338 4.060942 2.738676 4.262434 5.016456 5.285876 2.809200 6.703017 5.421742 2.190197 7.833625 4.456272 1.113076 9.221064 10.391083 11.727863 4.099987 4.710068 2.456863 4.786277 4.473879 4.843754 5.992693 5.189486 5.432682 2.601262 3.106634 6.851738 7.037458 5.966334 6.264748 3.095314 2.537284 7.925630 7.779386 5.132740 4.222845 1.799402 0.000000 4.690874 11.988767 10.224431 12.569950 11.571091 5.279865 12.792370 4.255299 6.695240 2.808201 13.197013 7.818117 2.180833 12.183881 9.189012 1.109717 2.190529 2.775477 12.337590 13.548911 11.713537 5.435478 5.178355 11.934357 13.659845 4.457223 4.785808 6.835985 7.036997 2.587509 3.121499 14.154349 13.441847 7.915963 7.778466 3.095356 2.534397 12.659084 11.243414 9.483737 9.338032 0.000000 4.685066 11.740495 10.204888 12.574050 11.524858 5.269250 12.646080 4.242065 6.669556 2.804668 12.862454 7.800484 2.179847 11.783024 9.150865 1.109646 2.190374 2.770895 12.484918 13.558975 11.764946 5.134580 5.472333 11.782784 13.551223 4.782490 4.426276 7.030260 6.775088 3.140327 2.567428 13.833655 13.006429 7.708701 7.972772 2.533366 3.095111 12.136408 10.804631 9.263776 9.457172 1.778703 0.000000 3.107682 13.124187 11.606715 13.995701 12.823651 6.690194 14.372854 5.284463 7.831872 4.253184 14.653438 9.204676 2.810491 13.479133 10.374044 2.188228 1.106431 2.168650 13.835706 14.885182 12.804382 7.030686 6.820774 13.624113 15.319328 5.169536 5.463689 7.757337 7.954220 4.449267 4.783994 15.526855 14.987572 9.455468 9.316571 3.130905 2.579280 13.834292 12.628375 10.526046 10.357598 2.542682 3.103953 0.000000 3.103325 12.892799 11.585064 13.994994 12.777156 6.677769 14.238894 5.269051 7.805078 4.247494 14.348733 9.185377 2.805344 13.113436 10.335392 2.187529 1.106479 2.167944 13.963050 14.889704 12.846259 6.797346 7.043135 13.487980 15.218842 5.447162 5.146213 7.923784 7.718203 4.789580 4.440005 15.230687 14.594564 9.278810 9.475475 2.570664 3.126847 13.353035 12.235164 10.323159 10.459895 3.103624 2.544654 1.778419 0.000000 2.547572 14.545113 12.844105 15.198645 14.178604 7.870569 15.399266 6.732146 9.253917 5.325759 15.761249 10.428727 4.286549 14.717128 11.777270 2.850345 2.204316 1.101381 14.971984 16.174260 14.303235 7.972596 7.812585 14.528817 16.266334 6.860708 7.073489 9.357431 9.497294 5.221870 5.498613 16.723274 15.966719 10.499736 10.412571 4.810545 4.469920 15.134317 13.765067 12.013991 11.904543 2.634600 3.182357 2.536230 3.106119 0.000000 2.547686 14.328427 12.819157 15.192820 14.130960 7.854925 15.266825 6.715529 9.226269 5.316414 15.468380 10.406416 4.279470 14.372324 11.737914 2.845680 2.203351 1.101317 15.086469 16.173442 14.336706 7.758903 8.005555 14.393578 16.164646 7.071915 6.823210 9.493915 9.292873 5.514482 5.191770 16.438926 15.586844 10.333021 10.552201 4.457267 4.809332 14.683483 13.394061 11.829089 11.990648 3.183253 2.624470 3.106086 2.536276 1.807960 0.000000 C15H29BrO2 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 0 292.0632999999998 AuxInfo=1/0/N:10,8,13,6,16,9,7,17,12,11,4,18,15,14,5,1,3,2/rA:47BrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;;s4;s6;s6;s8;s7;s9;s10;s2s11;s3s12;s13;s16;s1s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7136899 0.0365224 0.0364636 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= 13695 NPrTT= 66516 LenC2= 10064 LenP2D= 31038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.23D-03 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 223 223 223 223 223 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -751.412841826413 -751.524924031713 -0.112082205300 -751.809623572383 -0.284699540670 -751.811161112207 -0.001537539823 -751.816928055362 -0.005766943156 -751.817025983563 -0.000097928201 -751.817040882394 -0.000014898832 -751.817042453969 -0.000001571574 -751.817042542852 -0.000000088884 -751.817042559723 -0.000000016871 -751.817042561640 -0.000000001917 -751.817042561723 -0.000000000083 -751.817042561733 -0.000000000009 -751.817042562 13 7.389633845381e+02 -4.180028603474e+03 1.471167690904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=418390699. IVT= 193279 IEndB= 193279 NGot= 939524096 MDV= 528045278 LenX= 528045278 LenY= 527987716 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523383 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=418211306. 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.98D+02 4.30D+00. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.17D+01 8.71D-01. 141 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.78D-02 2.30D-02. 141 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.46D-05 6.77D-04. 56 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.93D-10 2.48D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.63D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.558 2.833 149.311 11.950 1.471 151.349 312.420 4.977 250.465 20.677 1.713 260.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2903.700S 2017-07-29T17:49:30.000+02:00 -18.75792 -18.75544 -9.98413 -9.95080 -9.93361 -9.93333 -9.90795 -9.90330 -9.89621 -9.89264 -9.89245 -9.89245 -9.89240 -9.89138 -9.89069 -9.89034 -9.88928 -0.95393 -0.89787 -0.75570 -0.73499 -0.72240 -0.71714 -0.69789 -0.68161 -0.65773 -0.62129 -0.58453 -0.57169 -0.56095 -0.54254 -0.52764 -0.51632 -0.51597 -0.48836 -0.44776 -0.44258 -0.43782 -0.43010 -0.41616 -0.40233 -0.39753 -0.38797 -0.38697 -0.38378 -0.37471 -0.36857 -0.36026 -0.35352 -0.34919 -0.33278 -0.33059 -0.32619 -0.32077 -0.31382 -0.30693 -0.30452 -0.29617 -0.29150 -0.28925 -0.28669 -0.28351 -0.28149 -0.27828 -0.27659 -0.26587 -0.23982 -0.23528 -0.23524 -0.21129 -0.20577 -0.05077 0.04137 0.04446 0.04961 0.06203 0.06828 0.08031 0.08360 0.08537 0.10062 0.10618 0.10826 0.11129 0.11599 0.11762 0.12203 0.12814 0.13351 0.13692 0.14523 0.14746 0.15063 0.15324 0.15414 0.16105 0.16554 0.17224 0.17310 0.17669 0.17723 0.18018 0.18395 0.18699 0.18940 0.19181 0.19341 0.19434 0.20516 0.20697 0.20991 0.21454 0.22045 0.22560 0.22633 0.22960 0.23114 0.23535 0.24415 0.24482 0.26394 0.26460 0.28197 0.28696 0.29152 0.29717 0.29743 0.30197 0.30372 0.31086 0.31394 0.32327 0.32612 0.33234 0.33409 0.34272 0.35782 0.36465 0.37244 0.37377 0.38006 0.38828 0.38998 0.40320 0.41039 0.41661 0.42728 0.43632 0.43928 0.44308 0.45443 0.45993 0.46295 0.47213 0.47744 0.48052 0.48801 0.49124 0.49761 0.50766 0.51774 0.52564 0.54702 0.55016 0.58182 0.59279 0.60803 0.61857 0.71801 0.75079 0.79027 0.83169 0.85296 0.85520 0.87351 0.87792 0.90578 0.91014 0.91619 0.94235 0.95089 0.96306 0.96832 0.97059 0.98026 0.99311 1.00025 1.00707 1.01658 1.02018 1.02539 1.03475 1.07684 1.08610 1.09939 1.10568 1.11294 1.11551 1.12013 1.13318 1.14544 1.15425 1.16254 1.16431 1.16839 1.17040 1.17512 1.18455 1.19085 1.20430 1.21654 1.27910 1.30084 1.30843 1.36093 1.36415 1.43388 1.45801 1.54457 1.70431 1.83161 6.56263 22.44446 22.47407 22.51801 22.54231 22.55959 22.58312 22.59081 22.61017 22.63486 22.65024 22.66138 22.66839 22.67535 22.68326 22.68753 41.53284 41.57416 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 Br O O 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 -0.051666 -0.248992 -0.281118 -0.425561 0.001983 -0.381046 -0.405452 -0.384777 -0.378512 -0.382914 -0.384866 -0.404879 -0.378072 -0.307748 -0.249887 -0.376759 -0.313516 -0.694568 0.216489 0.201751 0.205051 0.195109 0.196259 0.221830 0.213901 0.196048 0.194620 0.192528 0.191463 0.195461 0.194261 0.206586 0.198946 0.205334 0.208605 0.197382 0.198529 0.213635 0.200410 0.212196 0.186333 0.198422 0.197766 0.226898 0.226623 0.278049 0.277864 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 Br O O C C C C C C C C C C C C C C C -0.051666 -0.248992 -0.281118 -0.007321 0.207034 0.010322 0.030279 0.005890 0.005478 0.006808 0.020666 0.009060 0.017840 0.106297 0.148642 0.019429 0.140005 -0.138655 0.00000 1.05745974e+00 1.03267805e-01 5.81492148e-01 2.57558243e+02 2.83280394e+00 1.49310860e+02 1.19498806e+01 1.47088844e+00 1.51348898e+02 -2.2688 -0.0008 -0.0006 0.0008 1.9724 7.8284 17.5342 22.5932 24.7871 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 11.3216 17.6251 24.4556 38.7797 40.8536 53.0430 65.1469 83.0503 91.1510 100.3509 112.5967 120.5848 134.1245 148.6224 151.3233 156.2087 193.9523 205.5933 241.5080 287.4887 306.7903 353.2948 378.9747 410.8370 424.2701 471.5284 484.9012 510.2172 542.6678 617.1563 668.5011 721.1069 726.9589 738.9403 755.3996 768.0701 785.7723 797.9260 831.9225 848.4240 866.8311 879.3879 890.8393 938.3795 953.1722 967.4455 984.8317 992.9855 1006.9748 1009.9029 1024.9558 1030.1034 1039.6257 1053.2327 1054.9747 1065.9045 1074.3006 1080.1104 1082.3669 1103.4554 1111.5822 1124.4868 1151.3650 1173.5373 1182.8754 1191.5970 1199.1159 1219.4881 1223.2016 1248.4108 1250.9817 1255.4647 1269.5008 1271.5326 1276.3480 1280.5057 1284.0125 1287.6452 1296.3816 1298.0226 1303.4987 1315.3857 1327.6660 1335.7897 1343.1651 1347.6428 1349.5851 1352.9161 1356.6681 1357.9851 1364.8491 1386.0386 1446.6345 1450.3379 1455.1662 1457.9658 1460.2148 1460.2636 1464.6412 1465.8109 1469.6584 1475.9214 1477.1117 1482.7859 1487.9240 1493.4089 2932.2679 2951.9780 2952.5759 2955.2853 2958.1629 2962.5667 2968.3099 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