Gaussian 09 GINC-KIMIK2072 CBGUSER 000149211 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15120.inp" -scrdir="/scratch/" chk=000149211.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 000149211 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 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 3 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 41 15 42 16 43 44 1.2252 1.5326 1.5329 1.0975 1.0976 1.5302 1.0968 1.0968 1.5304 1.0968 1.0968 1.5326 1.0967 1.0968 1.5326 1.0967 1.0968 1.5318 1.0974 1.0977 1.5336 1.0975 1.0968 1.5288 1.097 1.0971 1.5322 1.0977 1.0972 1.5211 1.0961 1.0961 1.5019 1.0969 1.0967 1.0947 1.0947 1.0945 1.3385 1.0874 1.4749 1.0833 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 39 39 40 12 12 15 14 14 16 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 15 42 42 16 43 43 15 44 44 115.9142 108.6808 108.4395 108.6954 108.3932 106.3034 113.3132 108.9808 108.9915 109.1831 109.3735 106.7912 113.4124 109.1608 108.7743 109.1262 109.3873 106.7656 113.3205 109.4526 109.0825 109.0057 108.9853 106.7856 113.433 109.3064 109.1755 109.1816 108.7609 106.7671 115.7633 108.7429 108.4423 108.791 108.3796 106.3191 115.9414 108.7991 107.7784 108.39 109.212 106.3052 113.494 108.895 108.8545 109.475 109.1851 106.7134 115.4054 108.7954 108.5272 109.1192 108.3429 106.2671 111.3856 109.7703 109.8075 109.2943 109.2363 107.2522 113.0217 109.1707 108.8186 110.8636 108.142 106.5977 111.0053 111.0001 110.2422 108.3202 108.0801 108.0872 123.33 116.395 120.274 119.1662 122.6092 118.2239 121.9127 121.7423 116.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 12 12 42 42 14 14 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 15 42 16 43 16 43 1 44 1 44 177.7647 55.9889 -60.208 -59.5198 178.7044 62.5076 55.6376 -66.1382 177.6649 -177.5302 -55.6301 60.5152 59.762 -178.338 -62.1927 -55.3785 66.5215 -177.3332 179.7129 57.8181 -58.6862 -58.6245 179.4807 62.9764 57.8989 -63.9959 179.4998 -176.2886 61.62 -54.8324 61.7921 -60.2993 -176.7517 -54.6761 -176.7675 66.7801 176.3246 -60.8919 54.3183 -61.5313 61.2521 176.4623 54.6693 177.4527 -67.3371 178.9346 56.5092 -58.3633 -58.9046 178.67 63.7975 57.2465 -65.1789 179.9486 -177.41 60.3803 -55.6013 59.832 -62.3777 -178.3593 -55.3702 -177.5799 66.4384 177.6201 54.6181 -60.6036 -59.7387 177.2593 62.0376 55.6759 -67.3261 177.4522 179.6604 -59.1523 58.5211 -58.4522 62.7351 -179.5915 58.0362 179.2235 -63.1031 -63.3937 60.4834 176.4585 59.4365 -176.6864 -60.7114 174.731 -61.3919 54.5832 -60.303 60.2311 179.9668 178.2323 -61.2336 58.5021 61.1693 -178.2966 -58.5609 119.7594 -60.608 -3.1826 176.45 -119.7064 59.9262 -179.8479 -0.1778 0.5332 -179.7967 -179.9105 0.05 0.4049 -179.6345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 264 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 8715 LenP2D= 27082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.17D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00231 0.00328 0.00333 0.00335 0.00340 0.00350 0.00354 0.00376 0.00388 0.00486 0.00489 0.01099 0.01616 0.02040 0.02836 0.03432 0.03436 0.03440 0.03445 0.03448 0.03453 0.03459 0.03503 0.03542 0.03767 0.04118 0.04709 0.04766 0.04792 0.04795 0.04799 0.04803 0.04808 0.04813 0.04821 0.04880 0.05436 0.05536 0.05608 0.07165 0.08371 0.08410 0.08428 0.08432 0.08435 0.08454 0.08460 0.08462 0.08499 0.08524 0.09188 0.12244 0.12257 0.12276 0.12284 0.12293 0.12296 0.12299 0.12304 0.12327 0.12434 0.12951 0.15563 0.15990 0.16007 0.16027 0.16055 0.16141 0.20226 0.21150 0.21718 0.21905 0.21909 0.21910 0.21917 0.21927 0.21941 0.21980 0.22017 0.22088 0.22422 0.23593 0.28205 0.29137 0.29182 0.29192 0.29204 0.29254 0.29326 0.29418 0.29493 0.29613 0.30641 0.32236 0.33391 0.33771 0.33944 0.33949 0.33958 0.33965 0.33969 0.33994 0.33998 0.34008 0.34012 0.34030 0.34034 0.34036 0.34037 0.34040 0.34041 0.34046 0.34060 0.34102 0.34114 0.34219 0.34242 0.34279 0.34298 0.34708 0.35039 0.35736 0.36597 0.60503 0.87918 RFO step: Lambda=-1.05520406D-08. 1 2 0.00084093 0.00000053 0.00000029 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 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 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 2.38574 2.92035 2.92039 2.09811 2.09827 2.92039 2.09807 2.09814 2.92048 2.09776 2.09795 2.92062 2.09814 2.09825 2.91995 2.09840 2.09822 2.92047 2.09827 2.09826 2.91914 2.09801 2.09581 2.92147 2.09827 2.09829 2.94055 2.09726 2.09437 2.91800 2.09634 2.09633 2.84782 2.09116 2.09987 2.09106 2.09100 2.08944 2.58380 2.08694 2.78374 2.07406 2.12060 1.97676 1.90817 1.90622 1.90726 1.90735 1.85406 1.97904 1.90623 1.90783 1.90641 1.90665 1.85349 1.97874 1.90658 1.90663 1.90636 1.90787 1.85347 1.97776 1.90710 1.90701 1.90771 1.90640 1.85377 1.97483 1.90622 1.90848 1.90809 1.90824 1.85408 1.97910 1.90763 1.90634 1.90661 1.90649 1.85347 1.97192 1.90751 1.90921 1.90643 1.91266 1.85226 1.97800 1.90810 1.90809 1.90613 1.90575 1.85366 1.98118 1.91143 1.90966 1.90746 1.89306 1.85687 1.97240 1.90495 1.90470 1.91201 1.91204 1.85396 1.97354 1.91930 1.88743 1.92335 1.89008 1.86645 1.93678 1.93665 1.94724 1.87773 1.88138 1.88128 2.20188 2.02095 2.06035 2.11300 2.12516 2.04502 2.17614 2.10772 1.99932 -3.12851 1.02433 -0.99669 -0.99721 -3.12755 1.13461 1.02468 -1.10567 -3.12669 -3.11616 -0.98582 1.03470 1.03521 -3.11763 -1.09711 -0.98680 1.14354 -3.11912 -3.11948 1.03193 -0.98945 -0.98924 -3.12102 1.14079 1.03123 -1.10055 -3.12193 -3.12662 1.02693 -0.99516 1.02610 -1.10353 -3.12562 -0.99499 -3.12463 1.13647 -3.13331 -1.00165 1.01930 -1.00188 1.12978 -3.13245 1.01950 -3.13202 -1.11107 -3.12004 1.03668 -0.98437 -0.99145 -3.11792 1.14422 1.03155 -1.09492 -3.11596 -3.12975 1.02280 -0.99961 1.02120 -1.10944 -3.13185 -0.99926 -3.12990 1.13088 -3.10558 1.04061 -0.98843 -0.97850 -3.11550 1.13864 1.04386 -1.09313 -3.12218 -3.13829 -1.00620 1.01294 -1.00656 1.12553 -3.13851 1.01345 -3.13764 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0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00049 0.00045 0.00054 0.00050 0.00054 0.00050 -0.00013 -0.00006 -0.00009 -0.00002 0.00010 0.00007 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00014 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00008 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00009 0.00000 0.00005 0.00000 0.00003 0.00002 -0.00008 0.00003 0.00002 0.00002 -0.00004 0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00012 0.00008 -0.00004 0.00012 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00007 -0.00004 -0.00003 -0.00007 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00005 -0.00006 -0.00006 -0.00001 0.00007 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00008 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 -0.00008 0.00019 0.00015 0.00018 0.00018 0.00014 0.00017 0.00018 0.00015 0.00018 -0.00071 -0.00072 -0.00069 -0.00070 -0.00071 -0.00068 -0.00071 -0.00071 -0.00068 0.00028 0.00030 0.00032 0.00030 0.00032 0.00034 0.00030 0.00032 0.00035 0.00005 -0.00001 0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00008 -0.00008 -0.00018 -0.00011 -0.00011 -0.00021 -0.00010 -0.00011 -0.00020 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00093 -0.00076 -0.00075 -0.00092 -0.00075 -0.00074 -0.00087 -0.00070 -0.00069 0.00035 0.00034 0.00033 0.00034 0.00034 0.00033 0.00034 0.00033 0.00032 0.00031 0.00030 0.00028 0.00009 0.00008 0.00006 0.00015 0.00014 0.00012 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00115 0.00102 0.00111 0.00098 0.00124 0.00111 -0.00023 -0.00018 -0.00010 -0.00005 0.00015 0.00011 0.00010 0.00006 2.38574 2.92033 2.92037 2.09811 2.09827 2.92042 2.09806 2.09814 2.92050 2.09774 2.09795 2.92060 2.09815 2.09825 2.91994 2.09840 2.09822 2.92047 2.09826 2.09824 2.91913 2.09799 2.09580 2.92145 2.09827 2.09829 2.94042 2.09727 2.09437 2.91798 2.09634 2.09632 2.84781 2.09117 2.09989 2.09106 2.09100 2.08943 2.58378 2.08695 2.78368 2.07407 2.12060 1.97680 1.90816 1.90620 1.90726 1.90734 1.85406 1.97899 1.90625 1.90786 1.90642 1.90663 1.85349 1.97870 1.90660 1.90667 1.90635 1.90788 1.85347 1.97783 1.90705 1.90700 1.90771 1.90638 1.85377 1.97489 1.90618 1.90846 1.90807 1.90825 1.85409 1.97902 1.90763 1.90639 1.90660 1.90652 1.85349 1.97184 1.90755 1.90923 1.90645 1.91261 1.85232 1.97802 1.90808 1.90808 1.90613 1.90574 1.85366 1.98113 1.91131 1.90975 1.90742 1.89318 1.85688 1.97238 1.90496 1.90471 1.91201 1.91206 1.85395 1.97357 1.91934 1.88750 1.92331 1.89005 1.86638 1.93677 1.93661 1.94722 1.87773 1.88140 1.88131 2.20189 2.02100 2.06029 2.11294 2.12515 2.04510 2.17613 2.10771 1.99934 -3.12857 1.02428 -0.99678 -0.99726 -3.12759 1.13454 1.02462 -1.10572 -3.12677 -3.11598 -0.98567 1.03489 1.03539 -3.11749 -1.09693 -0.98662 1.14369 -3.11894 -3.12019 1.03121 -0.99014 -0.98994 -3.12173 1.14011 1.03052 -1.10126 -3.12261 -3.12634 1.02723 -0.99483 1.02640 -1.10321 -3.12528 -0.99469 -3.12430 1.13682 -3.13327 -1.00166 1.01933 -1.00185 1.12975 -3.13243 1.01952 -3.13206 -1.11106 -3.12012 1.03659 -0.98454 -0.99157 -3.11803 1.14401 1.03144 -1.09503 -3.11616 -3.12978 1.02276 -0.99964 1.02123 -1.10941 -3.13181 -0.99927 -3.12991 1.13088 -3.10651 1.03986 -0.98918 -0.97942 -3.11625 1.13790 1.04299 -1.09383 -3.12287 -3.13794 -1.00586 1.01327 -1.00622 1.12586 -3.13818 1.01379 -3.13731 -1.11818 -1.14463 1.01347 3.04572 0.99434 -3.13074 -1.09849 3.01197 -1.11311 0.91914 -1.04145 1.04522 -3.13982 3.11361 -1.08290 1.01524 1.08639 -3.11012 -1.01198 2.21972 -0.92653 0.06380 -3.08245 -1.97209 1.16484 3.13122 -0.01014 -0.00562 3.13621 -3.13823 0.00476 0.00314 -3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004102 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.534210e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 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 3 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 41 15 42 16 43 44 1.2625 1.5454 1.5454 1.1103 1.1104 1.5454 1.1103 1.1103 1.5455 1.1101 1.1102 1.5455 1.1103 1.1103 1.5452 1.1104 1.1103 1.5454 1.1104 1.1103 1.5447 1.1102 1.1091 1.546 1.1104 1.1104 1.5561 1.1098 1.1083 1.5441 1.1093 1.1093 1.507 1.1066 1.1112 1.1065 1.1065 1.1057 1.3673 1.1044 1.4731 1.0975 1.1222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 39 39 40 12 12 15 14 14 16 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 15 42 42 16 43 43 15 44 44 113.2603 109.3301 109.2181 109.2782 109.2832 106.2297 113.3905 109.2187 109.3108 109.2293 109.2428 106.1971 113.3737 109.2391 109.2418 109.2266 109.3131 106.1958 113.3171 109.2686 109.2635 109.3039 109.2288 106.213 113.1497 109.2185 109.3477 109.3255 109.3341 106.2309 113.3942 109.2993 109.2253 109.2405 109.2338 106.1958 112.9826 109.2925 109.3899 109.2304 109.5873 106.1268 113.3309 109.3258 109.3253 109.2133 109.1915 106.2067 113.5131 109.5171 109.4157 109.2891 108.4645 106.391 113.0099 109.1458 109.1314 109.5501 109.5519 106.2243 113.0757 109.968 108.1417 110.2 108.2934 106.9395 110.9691 110.9616 111.5684 107.586 107.795 107.7894 126.1583 115.7921 118.0492 121.0659 121.763 117.1712 124.6839 120.7633 114.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 12 12 42 42 14 14 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 15 42 16 43 16 43 1 44 1 -179.2506 58.6898 -57.1063 -57.1359 -179.1955 65.0084 58.7097 -63.35 -179.146 -178.543 -56.4835 59.2841 59.3133 -178.6271 -62.8596 -56.5396 65.52 -178.7125 -178.7329 59.1253 -56.6913 -56.6792 -178.821 65.3625 59.085 -63.0568 -178.8733 -179.1421 58.8387 -57.0183 58.7913 -63.2278 -179.0848 -57.0089 -179.0281 65.1149 -179.5257 -57.3903 58.4014 -57.4035 64.7319 -179.4764 58.4133 -179.4513 -63.6596 -178.7653 59.3971 -56.4001 -56.806 -178.6436 65.5592 59.1033 -62.7343 -178.5315 -179.3216 58.6019 -57.2736 58.5103 -63.5662 -179.4417 -57.2535 -179.33 64.7946 -177.9366 59.6227 -56.633 -56.0641 -178.5048 65.2395 59.8087 -62.632 -178.8877 -179.8109 -57.6512 58.0374 -57.6718 64.488 -179.8234 58.0665 -179.7738 -64.0852 -65.6003 58.0505 174.4907 56.9664 -179.3828 -62.9426 172.5648 -63.7844 52.6558 -59.6709 59.8878 -179.8977 178.3961 -62.0451 58.1694 62.2449 -178.1964 -57.9819 127.1148 -53.1449 3.5918 -176.6679 -113.0632 66.6771 179.4192 -0.5701 -0.3158 179.6949 -179.8159 0.2665 0.1739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.871594 0.000000 9.541919 1.532590 0.000000 7.406324 1.532938 2.598498 0.000000 11.007975 2.558631 1.530203 3.953933 0.000000 7.061523 2.560553 3.954952 1.530413 5.116719 0.000000 11.836938 3.930628 2.558739 5.156703 1.532591 6.467030 0.000000 5.748801 3.932053 5.158601 2.560547 6.467901 1.532569 7.716237 0.000000 13.290249 5.153116 3.950993 6.509427 2.595423 7.709718 1.531838 9.047113 0.000000 5.838165 5.158359 6.516039 3.956484 7.715632 2.599450 9.051954 1.533626 10.309114 0.000000 14.161405 6.464238 5.114967 7.711580 3.952092 9.011261 2.559479 10.271246 1.528796 11.601933 0.000000 4.861133 6.495322 7.749887 5.151520 9.045343 3.976645 10.307638 2.591478 11.630550 1.532170 12.862029 0.000000 15.582717 7.670698 6.430047 9.008859 5.114256 10.225315 3.900984 11.554556 2.519319 12.824688 1.521121 14.140200 0.000000 3.546763 6.916507 8.043588 5.506189 9.395684 4.535006 10.569555 3.135145 11.927169 2.530459 13.083708 1.501921 14.396427 0.000000 2.363745 7.424428 8.370636 5.931468 9.808961 5.244610 10.850649 3.788427 12.276358 3.584844 13.325874 2.501336 14.703232 1.338535 0.000000 1.225233 8.171005 8.991554 6.719191 10.421718 6.187052 11.370513 4.866555 12.789814 4.793154 13.761125 3.843861 15.143493 2.427230 1.474949 0.000000 9.517211 1.097533 2.151959 2.152453 2.787871 2.792292 4.211903 4.196737 5.293299 5.266135 6.669703 6.659059 7.789191 7.298527 7.885870 8.777091 0.000000 9.073001 1.097565 2.148860 2.148563 2.753928 2.753542 4.190865 4.207165 5.230780 5.265874 6.605900 6.666590 7.701787 7.009210 7.634711 8.292384 1.756574 0.000000 9.082531 2.155302 1.096821 2.815465 2.155809 4.228372 2.787890 5.281266 4.208175 6.692110 5.197146 7.830162 6.565685 7.916791 8.146018 8.598728 3.055230 2.507600 0.000000 9.575630 2.155408 1.096777 2.847183 2.158217 4.273605 2.785198 5.304245 4.244322 6.718031 5.243929 7.856106 6.628880 8.211094 8.425581 9.112430 2.486625 3.052903 1.760959 0.000000 6.813182 2.157910 2.815777 1.096804 4.230464 2.155250 5.266609 2.814227 6.661432 4.254325 7.757800 5.284540 9.098047 5.332571 5.621420 6.194462 3.057172 2.512482 2.587937 3.156238 0.000000 7.400254 2.152958 2.846263 1.096837 4.269750 2.158623 5.314156 2.763201 6.734613 4.210045 7.844549 5.239692 9.199111 5.683307 5.947058 6.826332 2.481827 3.050730 3.159861 2.655715 1.760700 0.000000 11.545138 2.785643 2.159182 4.240490 1.096712 5.239331 2.155543 6.638873 2.854045 7.791829 4.277076 9.169977 5.281941 9.686170 10.171925 10.911489 2.565012 3.066037 3.061656 2.511173 4.759268 4.460113 0.000000 11.132094 2.786682 2.154534 4.216575 1.096843 5.203049 2.155377 6.618782 2.802373 7.769710 4.217822 9.146347 5.203893 9.435097 9.936568 10.480343 3.123769 2.529458 2.496137 3.060110 4.397894 4.772781 1.760860 0.000000 7.257708 2.815435 4.236378 2.157509 5.232327 1.096733 6.630729 2.157800 7.770534 2.841198 9.113030 4.259718 10.253680 4.655941 5.504329 6.297466 3.167586 2.559919 4.400792 4.792734 2.481035 3.061830 5.426069 5.085820 0.000000 7.892741 2.760857 4.222573 2.155913 5.209650 1.096844 6.625142 2.152466 7.778708 2.822234 9.140773 4.268217 10.288902 5.122377 5.915597 6.996381 2.542145 3.024502 4.740242 4.458855 3.058348 2.526381 5.099709 5.350212 1.760666 0.000000 11.901877 4.220165 2.799794 5.303631 2.152694 6.678231 1.097441 7.831484 2.152657 9.211669 2.793773 10.405143 4.197634 10.721768 10.922259 11.500522 4.386860 4.724687 3.141809 2.577777 5.483138 5.232360 2.479303 3.055520 7.010540 6.781130 0.000000 11.423891 4.184417 2.744111 5.230001 2.148967 6.606271 1.097660 7.760192 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AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.233067 0.000000 9.886063 1.545382 0.000000 7.754855 1.545405 2.581231 0.000000 11.384454 2.583162 1.545405 3.965283 0.000000 7.355028 2.582973 3.965041 1.545453 5.166102 0.000000 12.189287 3.965859 2.582194 5.163407 1.545525 6.511406 0.000000 5.978800 3.963866 5.160657 2.579452 6.509500 1.545169 7.742791 0.000000 13.681507 5.166492 3.966031 6.511613 2.583369 7.749361 1.545444 9.076241 0.000000 6.020649 5.159339 6.504530 3.959474 7.742431 2.576375 9.071256 1.544743 10.325618 0.000000 14.585029 6.512781 5.164995 7.746192 3.966696 9.078893 2.582805 10.325536 1.545973 11.645598 0.000000 4.983295 6.519445 7.754002 5.172774 9.086372 3.972785 10.336155 2.593373 11.660445 1.556074 12.918907 0.000000 16.059615 7.743379 6.507191 9.072953 5.160302 10.326172 3.961588 11.644265 2.576949 12.902346 1.544139 14.231748 0.000000 3.643360 6.981326 8.081197 5.565901 9.476123 4.579019 10.627280 3.152840 12.006123 2.555517 13.187312 1.507003 14.548158 0.000000 2.424962 7.639399 8.558134 6.140648 10.030820 5.419908 11.048656 3.929829 12.496372 3.704442 13.573102 2.563594 14.995507 1.367290 0.000000 1.262480 8.406652 9.203006 6.945799 10.671823 6.377710 11.593342 5.001616 13.051246 4.897643 14.050750 3.904221 15.489441 2.473495 1.473094 0.000000 9.882171 1.110272 2.181009 2.180356 2.807041 2.823016 4.257685 4.255659 5.283250 5.291591 6.697814 6.699520 7.823505 7.378341 8.111363 9.018888 0.000000 9.431156 1.110359 2.179622 2.180486 2.817613 2.801445 4.250828 4.250381 5.287852 5.265458 6.688175 6.698069 7.823241 7.083913 7.852416 8.532146 1.776150 0.000000 9.437610 2.179548 1.110250 2.814964 2.179706 4.247821 2.800590 5.280769 4.248920 6.676215 5.270898 7.837250 6.679399 7.955216 8.337977 8.816991 3.095830 2.528646 0.000000 9.868746 2.180769 1.110286 2.804029 2.179908 4.256255 2.819646 5.274023 4.256722 6.689025 5.292894 7.827570 6.692405 8.205224 8.565697 9.271295 2.542956 3.095752 1.775696 0.000000 7.168995 2.179710 2.797989 1.110085 4.248323 2.179590 5.266148 2.813648 6.681986 4.244930 7.808156 5.301161 9.191089 5.386016 5.827782 6.424653 3.095347 2.544657 2.574182 3.104716 0.000000 7.753881 2.179823 2.820003 1.110190 4.255189 2.180790 5.293903 2.801076 6.695930 4.250046 7.838904 5.280967 9.210435 5.751955 6.164150 7.054162 2.526524 3.095599 3.158703 2.586173 1.775471 0.000000 11.915395 2.821657 2.180244 4.256193 1.110289 5.298423 2.180808 6.695343 2.808937 7.838703 4.256449 9.221051 5.276680 9.776682 10.395514 11.161580 2.589240 3.160164 3.095357 2.527786 4.785569 4.437944 0.000000 11.557130 2.802576 2.180222 4.251334 1.110348 5.272280 2.179878 6.685341 2.815670 7.808151 4.253387 9.212538 5.279804 9.554150 10.199352 10.780188 3.111173 2.579921 2.543219 3.095525 4.452848 4.787406 1.775960 0.000000 7.580617 2.818410 4.249823 2.179737 5.289098 1.110425 6.685530 2.180876 7.830768 2.796067 9.202017 4.263733 10.385197 4.726414 5.703075 6.522993 3.163929 2.579783 4.425444 4.787293 2.527955 3.095791 5.495210 5.159656 0.000000 8.159141 2.806174 4.257672 2.181342 5.282052 1.110328 6.698435 2.180916 7.830148 2.814216 9.218165 4.254435 10.389830 5.157647 6.068041 7.165333 2.590024 3.107911 4.786753 4.466024 3.096008 2.544024 5.179219 5.435530 1.776262 0.000000 12.167297 4.257723 2.807295 5.279266 2.180796 6.697270 1.110355 7.821288 2.179963 9.209259 2.815687 10.394774 4.252346 10.721439 11.051572 11.641620 4.464335 4.788912 3.111974 2.588199 5.430699 5.174364 2.540680 3.095925 7.043492 6.841640 0.000000 11.828577 4.248600 2.814040 5.282178 2.179833 6.681395 1.110349 7.819534 2.179873 9.188612 2.805744 10.393985 4.247726 10.527055 10.877125 11.287178 4.786884 4.428769 2.574821 3.154130 5.148989 5.485290 3.095879 2.531181 6.788343 7.040662 1.775814 0.000000 6.009833 4.254031 5.292402 2.819456 6.693397 2.180295 7.837601 1.110219 9.213145 2.179118 10.401907 2.805688 11.755718 3.488521 3.992294 5.180859 4.436161 4.786643 5.487143 5.170375 3.159454 2.584223 6.809686 7.041181 3.096348 2.527115 7.758542 7.970271 0.000000 5.184223 4.248534 5.263747 2.797054 6.681552 2.180690 7.804000 1.109054 9.194640 2.182867 10.364944 2.840138 11.731737 2.824177 3.409309 4.241740 4.786123 4.455172 5.148248 5.423409 2.574085 3.101106 7.039202 6.817643 2.547070 3.096185 7.911173 7.723022 1.773867 0.000000 14.126860 5.295472 4.256452 6.696055 2.818657 7.843462 2.181070 9.214018 1.110355 10.403045 2.180074 11.769418 2.801893 12.248286 12.792745 13.456525 5.176805 5.487250 4.785936 4.442924 7.038765 6.813839 2.587647 3.150928 7.979116 7.766667 2.532163 3.096147 9.299392 9.461000 0.000000 13.832691 5.277848 4.254498 6.690215 2.808274 7.819493 2.181072 9.203676 1.110368 10.374314 2.179801 11.759463 2.804657 12.070558 12.636255 13.146079 5.445397 5.163465 4.451732 4.791157 6.817466 7.046501 3.122475 2.583639 7.743063 7.930808 3.096226 2.540417 9.469113 9.296769 1.775956 0.000000 6.257287 5.292609 6.687563 4.252377 7.834910 2.820877 9.202854 2.182533 10.395843 1.109822 11.747725 2.189527 12.958080 2.784425 4.077150 5.049111 5.500410 5.163335 6.789460 7.043633 4.428325 4.788380 7.988384 7.743149 2.583571 3.165595 9.469132 9.267582 3.096657 2.532377 10.518857 10.326416 0.000000 6.989150 5.268809 6.685931 4.247301 7.816063 2.795208 9.205358 2.180084 10.382951 1.108292 11.753390 2.177633 12.950349 3.486612 4.609053 5.891225 5.166010 5.420880 7.029726 6.829956 4.779009 4.456446 7.755144 7.909497 3.097494 2.576006 9.318516 9.451359 2.542970 3.096665 10.342468 10.450781 1.776010 0.000000 14.561971 6.694287 5.279201 7.822766 4.253995 9.213051 2.807196 10.383787 2.178440 11.753445 1.109334 12.965372 2.182065 13.261388 13.572695 14.086621 6.832921 7.041965 5.438236 5.171642 7.917133 7.757801 4.454167 4.787074 9.464991 9.324237 2.583452 3.121046 10.341972 10.443755 2.535284 3.093642 11.957262 11.843479 0.000000 14.281431 6.682479 5.280488 7.820636 4.248737 9.195002 2.809989 10.377483 2.178249 11.730495 1.109328 12.959201 2.182084 13.100814 13.429201 13.794655 7.039890 6.794478 5.150478 5.476868 7.724620 7.965998 4.785108 4.435327 9.268990 9.463128 3.141544 2.575677 10.497858 10.298616 3.093694 2.532001 11.790646 11.940165 1.774512 0.000000 5.053494 6.701941 7.846516 5.303150 9.220317 4.264071 10.410378 2.834219 11.768194 2.195901 12.982320 1.106592 14.323671 2.155753 2.697461 4.164268 6.813966 7.051731 7.985056 7.763178 5.503545 5.177018 9.303025 9.474494 4.799365 4.439794 10.351344 10.513197 2.592803 3.179555 11.835157 11.968608 3.106539 2.538112 12.934769 13.059956 0.000000 5.553612 7.327792 8.644813 6.075546 9.910340 4.746330 11.220806 3.527223 12.493388 2.175529 13.799872 1.111204 15.070171 2.134733 3.214549 4.460367 7.420314 7.430399 8.777255 8.759743 6.270317 6.232730 9.985471 9.981595 4.912107 4.876292 11.314501 11.316870 3.786365 3.858994 12.557681 12.549530 2.520505 2.439222 13.876251 13.871451 1.782096 0.000000 16.222566 7.858140 6.724595 9.240728 5.315938 10.419136 4.284682 11.783131 2.842839 12.981676 2.198120 14.352558 1.106540 14.639842 15.149162 15.604984 7.974496 7.780710 6.845854 7.079568 9.327386 9.505620 5.489842 5.201085 10.360069 10.506717 4.816916 4.474723 11.995672 11.850121 3.161756 2.617552 12.943186 13.045679 3.108411 2.548893 14.527661 15.157006 0.000000 16.472194 7.869785 6.724741 9.243822 5.321685 10.436712 4.283723 11.790061 2.844403 13.004095 2.198003 14.359551 1.106512 14.785801 15.278248 15.866063 7.793028 8.000803 7.067089 6.845576 9.489472 9.331831 5.203966 5.507746 10.538566 10.382750 4.471193 4.811804 11.859838 11.978415 2.616345 3.169017 13.097744 12.958397 2.547436 3.108295 14.415796 15.162951 1.785685 0.000000 16.724991 8.673533 7.362035 9.942488 6.100375 11.250555 4.781606 12.521523 3.540637 13.822982 2.205035 15.114516 1.105686 15.383798 15.767094 16.214465 8.797088 8.789043 7.454109 7.474308 10.002820 10.031661 6.268820 6.267153 11.336848 11.351333 4.943027 4.934297 12.598194 12.563130 3.819461 3.820478 13.899856 13.903542 2.531232 2.530077 15.179609 15.983332 1.787401 1.787313 0.000000 3.923898 7.060197 8.191429 5.750581 9.520904 4.722586 10.696505 3.507768 12.029343 2.842025 13.230891 2.222373 14.556324 1.104360 2.123479 2.662283 7.526305 6.991445 7.997077 8.457118 5.481194 6.131279 9.879048 9.473026 4.609903 5.381471 10.900257 10.541131 4.118777 3.060297 12.319767 11.994642 2.620302 3.826542 13.393924 13.098807 3.121568 2.594124 14.566326 14.835191 15.405898 0.000000 2.693411 7.851580 8.703912 6.316212 10.207617 5.691909 11.177594 4.161867 12.651580 4.061628 13.691267 2.848374 15.136741 2.157316 1.097548 2.202552 8.254298 8.207562 8.544868 8.571714 6.087250 6.145012 10.518181 10.488641 6.162230 6.242744 11.072443 11.054820 3.922512 3.784587 12.903767 12.883259 4.671897 4.819849 13.603034 13.587550 2.528394 3.527821 15.367234 15.381866 15.885459 3.116529 0.000000 2.074224 8.406834 9.247939 7.033965 10.654846 6.404489 11.610849 5.160717 13.022077 4.965139 14.049943 4.155716 15.451087 2.649226 2.191591 1.122171 9.066909 8.385761 8.813222 9.447945 6.456603 7.312826 11.187124 10.647903 6.356630 7.243682 11.764540 11.262953 5.562877 4.344370 13.464381 13.022712 4.865669 6.005877 14.173049 13.758317 4.674162 4.615093 15.487483 15.860222 16.194893 2.350431 3.153566 0.000000 1.0958605 0.0818289 0.0770501 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= 199 199 199 199 199 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 8656 LenP2D= 26850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.20D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 199 199 199 199 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.196628306829 -662.366425343239 -0.169797036410 -662.548464708781 -0.182039365543 -659.576422846475 2.972041862306 -662.346998889913 -2.770576043438 -662.652924878697 -0.305925988784 -662.663974840965 -0.011049962268 -662.664704735560 -0.000729894595 -662.664721349209 -0.000016613650 -662.664727291379 -0.000005942169 -662.664834199100 -0.000106907721 -662.664834302604 -0.000000103505 -662.664834307141 -0.000000004537 -662.664834322254 -0.000000015113 -662.664834332471 -0.000000010217 -662.664834332502 -0.000000000031 -662.664834332482 0.000000000020 -662.664834332 17 6.599028283058e+02 -3.495327040585e+03 1.194528277804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44349830e-01 1.56018172e+00 -3.79095322e-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 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 -0.015338628 -0.050262653 0.020416974 0.000150450 0.002676012 -0.002754760 -0.004057854 0.000276318 0.000864987 0.002996691 -0.001900065 0.001204930 0.003428092 -0.000176497 -0.000156450 -0.003460872 0.004533665 0.000794844 -0.001447346 -0.002900413 0.001067381 -0.002665481 -0.006143869 0.001857645 -0.007356470 0.000685658 0.001057171 0.009806802 0.005637342 -0.005436073 -0.002024287 0.003612072 -0.001211549 -0.000959328 -0.003321411 -0.000261910 0.005255438 -0.002960189 0.000852368 0.007134675 0.025794671 0.004057748 -0.006252457 -0.019942891 -0.008403717 0.010790184 0.035918368 0.000138412 0.001425324 0.007890209 0.002541583 0.000745318 0.002221928 -0.008461301 -0.001115837 -0.008148450 -0.002363037 0.000223373 -0.002314896 0.008386002 -0.001676083 -0.008111740 -0.002173939 -0.001557059 -0.001858105 0.008337509 0.001029856 0.008358269 0.002224307 -0.000031093 0.001998927 -0.008480068 0.000727018 0.001467616 -0.008474211 0.002779281 0.008465814 0.001755179 -0.000069670 -0.001612886 0.008327413 -0.001984075 -0.008152863 -0.001941728 0.000098451 -0.001881722 0.008421072 -0.002796155 -0.007963865 -0.001443933 0.003240173 0.007671215 0.002089473 0.000752803 0.001532526 -0.008324590 0.000179179 0.001667036 -0.008126786 0.000886951 0.007485407 0.001913958 -0.001083795 -0.001838485 0.007916545 -0.003211808 -0.007339086 -0.001699087 -0.001488812 -0.002691900 0.006100232 -0.004403012 0.007417930 -0.002504981 0.000775980 0.001210900 -0.007197059 0.002649473 0.006540225 0.001898996 0.007255410 -0.003616077 0.000681080 0.000185385 -0.001287854 -0.009833482 -0.000341118 -0.001672902 0.008380579 0.000804935 0.003036710 -0.012037727 0.050262653 0.007949675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -662.674828564997 -662.674864192969 -0.000035627972 -662.674849471100 0.000014721869 -662.674848442788 0.000001028312 -662.674849693228 -0.000001250440 -662.674849712731 -0.000000019503 -662.674849720267 -0.000000007537 -662.674849721758 -0.000000001491 -662.674849721885 -0.000000000127 -662.674849721879 0.000000000005 -662.674849722 10 6.589646384603e+02 -3.471364838478e+03 1.183106993283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755876 -9.980689 -9.938516 -9.917429 -9.916815 -9.906578 -9.894572 -9.891580 -9.888176 -9.886523 -9.885484 -9.884961 -9.884237 -9.883428 -9.883043 -9.877314 -0.943920 -0.756127 -0.731679 -0.720688 -0.704605 -0.683813 -0.657698 -0.626742 -0.594070 -0.564499 -0.538352 -0.518891 -0.515730 -0.514550 -0.508588 -0.505589 -0.440525 -0.429211 -0.420663 -0.409338 -0.399501 -0.393054 -0.381257 -0.374573 -0.367646 -0.366854 -0.355776 -0.349879 -0.345438 -0.342588 -0.334177 -0.330086 -0.320834 -0.317246 -0.304237 -0.299503 -0.291126 -0.287860 -0.285867 -0.281166 -0.277486 -0.274902 -0.272010 -0.269482 -0.253864 -0.243220 -0.199677 -0.098382 0.005445 0.076767 0.082104 0.084750 0.088814 0.092676 0.094699 0.103523 0.107711 0.113557 0.121237 0.131384 0.133090 0.135956 0.139553 0.144798 0.147295 0.152152 0.155334 0.164608 0.166585 0.167866 0.172117 0.178965 0.180571 0.184549 0.185321 0.191236 0.194101 0.196853 0.197929 0.200144 0.207372 0.208717 0.218743 0.229196 0.233018 0.237498 0.240164 0.244304 0.251734 0.262409 0.264279 0.273112 0.280785 0.287380 0.289311 0.301033 0.302866 0.306560 0.306745 0.309598 0.311356 0.316965 0.322829 0.336382 0.341988 0.349553 0.353672 0.362713 0.367058 0.376225 0.385108 0.386677 0.389963 0.393608 0.417527 0.422247 0.434630 0.442784 0.455683 0.464515 0.470377 0.472846 0.487726 0.496162 0.500101 0.506051 0.515715 0.520942 0.531860 0.540556 0.547579 0.555556 0.564120 0.605107 0.618073 0.648805 0.714048 0.730739 0.758567 0.797856 0.813016 0.831216 0.839487 0.845359 0.860063 0.885046 0.909638 0.937302 0.942750 0.965121 0.967891 0.972349 0.988756 0.995559 1.003064 1.016303 1.023207 1.026632 1.068311 1.078697 1.086041 1.094248 1.107014 1.114760 1.132705 1.139214 1.141553 1.165560 1.171480 1.176839 1.178884 1.187022 1.192755 1.206619 1.237231 1.259262 1.303277 1.319348 1.328480 1.349358 1.404333 1.483312 1.562095 1.667777 22.347217 22.476482 22.498186 22.532948 22.565584 22.588769 22.611307 22.632806 22.649209 22.661877 22.674119 22.685213 22.691443 22.693817 22.694846 41.529825 29.117644 15.956950 15.956459 15.954531 15.957243 15.958398 15.958004 15.958090 15.958097 15.958112 15.958937 15.958150 15.958128 15.958240 15.958168 15.957730 2.671501 1.434175 1.342828 1.365964 1.391249 1.403355 1.419055 1.450821 1.497516 1.531367 1.510263 1.229981 1.259858 1.275079 1.209658 1.262165 1.059914 0.892881 0.919761 1.018894 1.028229 1.101985 1.084994 1.144801 1.145585 1.122379 1.635371 1.203106 1.502530 1.354417 1.137826 1.335697 1.215860 1.106635 1.221587 1.101765 1.235677 1.376061 1.097312 1.184210 1.050181 1.168114 1.032824 1.007266 1.528379 1.472138 2.258222 1.803313 1.581753 1.026002 0.926879 0.982371 1.006126 0.955141 1.066841 1.186058 1.025717 1.049481 1.061119 1.186900 1.033438 1.078440 1.250329 1.178690 1.192714 0.989968 1.218474 1.323860 1.135719 1.028573 1.201320 1.249601 0.856507 1.175235 1.154744 1.285224 1.173887 1.235865 1.201194 1.121504 1.132921 1.450533 1.427807 1.452850 1.451933 1.297940 1.399166 1.616862 1.501178 1.503541 1.391993 1.329660 1.258739 1.500627 1.242549 1.248653 1.140794 1.513625 1.159481 1.089504 1.533784 1.405611 1.718953 1.452516 1.602939 1.445005 1.693764 1.813133 1.697207 1.521601 1.517115 1.603805 1.598911 1.742086 2.181892 2.296713 1.745373 1.929503 2.053528 2.361952 2.000078 1.811420 2.315340 2.421611 1.657480 2.845974 2.317582 2.365750 2.608681 2.666299 1.347477 1.191201 2.244786 2.197531 2.059602 1.682719 2.222865 2.606722 2.381285 2.654002 2.593396 3.053871 2.272560 3.043560 2.858412 2.831977 3.023823 3.048562 3.091980 3.123097 2.853345 2.697933 3.078259 3.114251 3.096339 2.449606 3.078651 3.062196 2.516966 2.635375 2.576136 2.620915 2.681035 2.646080 2.537667 2.566211 2.628589 2.644971 2.569846 2.568783 2.557661 2.577187 2.658848 2.590101 2.673685 2.653202 2.712309 2.859440 2.719534 2.726091 2.738960 2.790316 2.835596 5.049880 57.406502 57.413756 57.403916 57.414675 57.415751 57.413315 57.409042 57.402198 57.391977 57.384140 57.378894 57.377077 57.379602 57.379708 57.377897 105.845017 6.589646384603D+02 PT2166.400S 2017-07-30T23:34:28.000+02:00 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 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 -0.185790 -0.389686 -0.395809 -0.394886 -0.391777 -0.380545 -0.378971 -0.371179 -0.362476 -0.401861 -0.367791 -0.487089 -0.701135 -0.126779 -0.260113 -0.127377 0.198010 0.193737 0.198132 0.199315 0.199901 0.197811 0.198283 0.194846 0.197586 0.193249 0.195548 0.189949 0.194712 0.209950 0.192536 0.190222 0.200624 0.214494 0.200841 0.200536 0.217978 0.222772 0.211785 0.211997 0.217671 0.238319 0.276448 0.166011 0.00000 -9.90658 -9.89457 -9.89158 -9.88818 -9.88652 -9.88548 -9.88496 -9.88424 -9.88343 -9.88304 -9.87731 -0.94392 -0.75613 -0.73168 -0.72069 -0.70461 -0.68381 -0.65770 -0.62674 -0.59407 -0.56450 -0.53835 -0.51889 -0.51573 -0.51455 -0.50859 -0.50559 -0.44053 -0.42921 -0.42066 -0.40934 -0.39950 -0.39305 -0.38126 -0.37457 -0.36765 -0.36685 -0.35578 -0.34988 -0.34544 -0.34259 -0.33418 -0.33009 -0.32083 -0.31725 -0.30424 -0.29950 -0.29113 -0.28786 -0.28587 -0.28117 -0.27749 -0.27490 -0.27201 -0.26948 -0.25386 -0.24322 -0.19968 -0.09838 0.00544 0.07677 0.08210 0.08475 0.08881 0.09268 0.09470 0.10352 0.10771 0.11356 0.12124 0.13138 0.13309 0.13596 0.13955 0.14480 0.14729 0.15215 0.15533 0.16461 0.16658 0.16787 0.17212 0.17896 0.18057 0.18455 0.18532 0.19124 0.19410 0.19685 0.19793 0.20014 0.20737 0.20872 0.21874 0.22920 0.23302 0.23750 0.24016 0.24430 0.25173 0.26241 0.26428 0.27311 0.28079 0.28738 0.28931 0.30103 0.30287 0.30656 0.30675 0.30960 0.31136 0.31697 0.32283 0.33638 0.34199 0.34955 0.35367 0.36271 0.36706 0.37622 0.38511 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0.29242 0.51386 0.29311 0.51381 0.29247 0.51384 0.29227 0.51367 0.29121 0.51374 0.29183 0.51383 0.29401 0.51380 0.29465 0.51362 0.29502 0.51362 0.29484 0.51366 0.29649 0.51363 0.29677 0.51313 0.29369 0.51361 0.27551 0.51357 0.29881 0.51356 0.29905 0.51353 0.28745 0.51385 0.27482 0.51417 0.29097 0.51416 0.29081 0.51205 0.26955 0.50725 0.27099 0.51096 0.27949 0.51098 0.27950 0.51140 0.27334 0.51268 0.26669 0.51037 0.22553 0.51144 0.33256 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 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 -0.211297 -0.385752 -0.384256 -0.385206 -0.382278 -0.372095 -0.372597 -0.368872 -0.353436 -0.396289 -0.356572 -0.480719 -0.696554 -0.099967 -0.252172 -0.106417 0.193672 0.193025 0.193723 0.193891 0.195119 0.194423 0.192162 0.191555 0.191357 0.191533 0.189854 0.189606 0.193182 0.210876 0.187623 0.187389 0.199029 0.211332 0.194858 0.195030 0.218406 0.221762 0.209548 0.209526 0.215263 0.220628 0.264101 0.156005 0.00000 8.48776979e-01 1.65681221e+00 -3.73909754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1574 4.2112 -0.9504 4.8261 -128.8274 -114.1923 -98.6539 -28.3746 6.8615 3.5150 -14.9362 -0.3011 15.2373 -28.3746 6.8615 3.5150 136.3624 39.5826 -0.7094 62.9417 186.2722 -38.6788 -36.2996 -4.7743 -5.6500 -14.5322 -19073.0448 -1371.3535 -234.3159 -1275.5607 352.1274 -283.9024 42.1044 27.7709 13.1563 -3638.3732 -2748.0251 -246.1493 130.0055 57.6924 31.8149 0 -662.6748497 3.227E-9 6.648E-6 -11.1046776,-0.2238655,11.3285431,-21.0958143,5.1013637,2.6133486 C01 [X(C15H28O1)] 0.848777 1.6568122 -0.3739098 @ 0.000001074 -0.000004275 -0.000007147 -0.000001168 0.000004367 0.000004192 -0.000010917 0.000000426 -0.000001516 0.000007308 -0.000004666 -0.000000220 0.000010204 0.000000229 0.000002786 -0.000003532 0.000004096 -0.000000791 -0.000009230 -0.000002741 0.000000479 -0.000005221 -0.000020559 0.000009287 0.000007921 0.000006582 0.000000039 -0.000016312 0.000009706 0.000019676 0.000006868 0.000008085 -0.000005990 0.000007711 -0.000011699 -0.000017729 0.000003157 0.000005294 0.000000330 0.000009037 0.000006121 0.000005284 -0.000010866 -0.000027558 -0.000000430 0.000011951 0.000018350 -0.000015157 -0.000001539 -0.000004082 0.000003188 -0.000001201 0.000002125 0.000006509 0.000001217 0.000009023 -0.000001928 0.000003506 -0.000004965 -0.000004033 0.000000604 0.000006255 -0.000000281 -0.000001095 -0.000004188 -0.000003177 -0.000004487 0.000001676 0.000001528 0.000000892 -0.000000809 0.000003245 -0.000001014 -0.000002772 0.000003474 -0.000000974 -0.000004929 0.000004530 0.000001395 0.000001710 -0.000006581 0.000004525 0.000009916 -0.000000025 0.000000458 0.000000303 -0.000007167 -0.000003072 0.000004923 -0.000001727 -0.000002630 0.000001493 0.000000335 -0.000000996 0.000003280 0.000003096 0.000004110 -0.000005186 0.000004090 -0.000003075 -0.000006150 0.000003593 -0.000000614 0.000000088 -0.000003979 0.000002391 0.000008253 -0.000002894 -0.000000445 -0.000005575 0.000001378 -0.000001722 -0.000005601 0.000009895 0.000000125 0.000008524 0.000003173 -0.000004786 0.000003249 -0.000000054 -0.000005043 0.000008238 -0.000003558 0.000001418 -0.000008579 0.000001045 0.000004278 -0.000002504 -0.000007676 -0.000000208 -0.000005474 0.000000905 196.15989999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149211 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30164.inp" -scrdir="/scratch/" chk=000149211-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149211 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000021 0.047740 0.012051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.6183619451 216 496 216 63 63 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 44 44 44 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 0 196.15989999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.233067 0.000000 9.886062 1.545382 0.000000 7.754855 1.545405 2.581231 0.000000 11.384455 2.583163 1.545406 3.965284 0.000000 7.355028 2.582973 3.965040 1.545453 5.166102 0.000000 12.189288 3.965860 2.582194 5.163408 1.545525 6.511406 0.000000 5.978800 3.963866 5.160657 2.579452 6.509501 1.545170 7.742791 0.000000 13.681507 5.166492 3.966031 6.511613 2.583368 7.749361 1.545443 9.076241 0.000000 6.020649 5.159339 6.504530 3.959474 7.742432 2.576376 9.071257 1.544744 10.325618 0.000000 14.585030 6.512782 5.164996 7.746192 3.966696 9.078893 2.582805 10.325536 1.545974 11.645598 0.000000 4.983294 6.519445 7.754002 5.172774 9.086373 3.972785 10.336155 2.593373 11.660445 1.556075 12.918907 0.000000 16.059615 7.743379 6.507191 9.072953 5.160301 10.326172 3.961587 11.644265 2.576949 12.902346 1.544139 14.231748 0.000000 3.643359 6.981326 8.081197 5.565900 9.476123 4.579019 10.627280 3.152839 12.006123 2.555517 13.187312 1.507003 14.548158 0.000000 2.424961 7.639399 8.558134 6.140648 10.030821 5.419909 11.048656 3.929829 12.496372 3.704442 13.573103 2.563594 14.995507 1.367290 0.000000 1.262479 8.406651 9.203005 6.945799 10.671823 6.377710 11.593342 5.001616 13.051246 4.897643 14.050750 3.904222 15.489440 2.473495 1.473094 0.000000 9.882170 1.110271 2.181009 2.180356 2.807041 2.823016 4.257685 4.255659 5.283249 5.291591 6.697814 6.699520 7.823505 7.378340 8.111362 9.018888 0.000000 9.431155 1.110358 2.179622 2.180485 2.817614 2.801444 4.250829 4.250381 5.287852 5.265458 6.688176 6.698069 7.823241 7.083912 7.852416 8.532145 1.776149 0.000000 9.437609 2.179548 1.110249 2.814964 2.179706 4.247820 2.800591 5.280768 4.248920 6.676215 5.270898 7.837250 6.679399 7.955215 8.337977 8.816990 3.095829 2.528646 0.000000 9.868746 2.180769 1.110286 2.804029 2.179908 4.256254 2.819646 5.274022 4.256722 6.689025 5.292895 7.827570 6.692405 8.205224 8.565697 9.271295 2.542955 3.095752 1.775696 0.000000 7.168995 2.179710 2.797989 1.110084 4.248324 2.179590 5.266149 2.813648 6.681986 4.244931 7.808157 5.301161 9.191089 5.386016 5.827782 6.424652 3.095346 2.544657 2.574182 3.104716 0.000000 7.753880 2.179823 2.820003 1.110190 4.255189 2.180791 5.293903 2.801076 6.695930 4.250046 7.838905 5.280967 9.210435 5.751954 6.164149 7.054162 2.526523 3.095599 3.158702 2.586173 1.775471 0.000000 11.915394 2.821657 2.180244 4.256192 1.110289 5.298423 2.180807 6.695343 2.808937 7.838703 4.256450 9.221051 5.276680 9.776681 10.395514 11.161579 2.589240 3.160164 3.095357 2.527785 4.785569 4.437943 0.000000 11.557130 2.802576 2.180223 4.251334 1.110348 5.272280 2.179878 6.685341 2.815670 7.808151 4.253387 9.212539 5.279804 9.554150 10.199352 10.780187 3.111172 2.579921 2.543220 3.095525 4.452848 4.787406 1.775959 0.000000 7.580617 2.818409 4.249823 2.179737 5.289098 1.110425 6.685530 2.180876 7.830768 2.796067 9.202018 4.263734 10.385197 4.726414 5.703074 6.522992 3.163929 2.579782 4.425444 4.787293 2.527955 3.095791 5.495210 5.159656 0.000000 8.159140 2.806174 4.257672 2.181341 5.282052 1.110327 6.698436 2.180916 7.830148 2.814216 9.218165 4.254435 10.389830 5.157646 6.068040 7.165333 2.590024 3.107910 4.786752 4.466024 3.096008 2.544024 5.179219 5.435530 1.776262 0.000000 12.167298 4.257723 2.807296 5.279266 2.180796 6.697270 1.110354 7.821288 2.179962 9.209259 2.815687 10.394774 4.252345 10.721439 11.051573 11.641620 4.464335 4.788912 3.111974 2.588200 5.430699 5.174364 2.540680 3.095924 7.043492 6.841640 0.000000 11.828577 4.248600 2.814040 5.282179 2.179833 6.681395 1.110349 7.819534 2.179873 9.188613 2.805744 10.393986 4.247725 10.527055 10.877125 11.287178 4.786884 4.428770 2.574822 3.154130 5.148989 5.485290 3.095879 2.531182 6.788343 7.040662 1.775813 0.000000 6.009833 4.254031 5.292402 2.819456 6.693398 2.180296 7.837601 1.110219 9.213145 2.179118 10.401908 2.805688 11.755718 3.488520 3.992294 5.180859 4.436161 4.786643 5.487143 5.170375 3.159454 2.584223 6.809686 7.041181 3.096349 2.527115 7.758543 7.970272 0.000000 5.184223 4.248534 5.263746 2.797054 6.681552 2.180690 7.804000 1.109054 9.194640 2.182868 10.364944 2.840138 11.731737 2.824177 3.409309 4.241740 4.786122 4.455172 5.148248 5.423409 2.574084 3.101106 7.039201 6.817643 2.547070 3.096185 7.911174 7.723023 1.773867 0.000000 14.126860 5.295472 4.256453 6.696055 2.818656 7.843461 2.181070 9.214018 1.110355 10.403045 2.180075 11.769419 2.801893 12.248286 12.792745 13.456525 5.176805 5.487250 4.785936 4.442924 7.038765 6.813839 2.587647 3.150927 7.979116 7.766667 2.532162 3.096147 9.299392 9.461000 0.000000 13.832692 5.277849 4.254499 6.690215 2.808274 7.819493 2.181072 9.203676 1.110368 10.374315 2.179801 11.759464 2.804657 12.070558 12.636255 13.146079 5.445398 5.163465 4.451732 4.791157 6.817467 7.046502 3.122475 2.583640 7.743064 7.930809 3.096225 2.540418 9.469113 9.296770 1.775956 0.000000 6.257286 5.292609 6.687563 4.252377 7.834910 2.820878 9.202855 2.182533 10.395843 1.109821 11.747725 2.189527 12.958080 2.784425 4.077150 5.049111 5.500410 5.163335 6.789460 7.043633 4.428325 4.788380 7.988384 7.743149 2.583571 3.165595 9.469132 9.267583 3.096657 2.532377 10.518857 10.326417 0.000000 6.989149 5.268808 6.685931 4.247300 7.816063 2.795208 9.205358 2.180085 10.382951 1.108292 11.753390 2.177634 12.950348 3.486612 4.609053 5.891225 5.166010 5.420879 7.029726 6.829955 4.779009 4.456446 7.755144 7.909496 3.097494 2.576006 9.318516 9.451359 2.542970 3.096665 10.342468 10.450781 1.776009 0.000000 14.561972 6.694288 5.279201 7.822766 4.253995 9.213051 2.807196 10.383787 2.178440 11.753446 1.109333 12.965373 2.182064 13.261388 13.572696 14.086621 6.832921 7.041966 5.438236 5.171642 7.917134 7.757801 4.454167 4.787074 9.464991 9.324238 2.583452 3.121046 10.341973 10.443756 2.535284 3.093642 11.957262 11.843479 0.000000 14.281431 6.682480 5.280489 7.820636 4.248737 9.195002 2.809989 10.377483 2.178250 11.730495 1.109328 12.959201 2.182084 13.100813 13.429201 13.794655 7.039890 6.794479 5.150478 5.476868 7.724620 7.965998 4.785108 4.435327 9.268990 9.463128 3.141544 2.575677 10.497858 10.298616 3.093694 2.532001 11.790646 11.940165 1.774512 0.000000 5.053493 6.701941 7.846516 5.303150 9.220318 4.264072 10.410378 2.834218 11.768193 2.195901 12.982321 1.106592 14.323671 2.155753 2.697461 4.164268 6.813966 7.051731 7.985055 7.763178 5.503545 5.177018 9.303025 9.474494 4.799365 4.439794 10.351344 10.513197 2.592803 3.179555 11.835158 11.968608 3.106539 2.538112 12.934770 13.059956 0.000000 5.553612 7.327792 8.644813 6.075546 9.910341 4.746331 11.220807 3.527223 12.493388 2.175529 13.799872 1.111204 15.070171 2.134733 3.214550 4.460367 7.420314 7.430399 8.777255 8.759743 6.270317 6.232730 9.985471 9.981595 4.912107 4.876292 11.314501 11.316870 3.786365 3.858994 12.557681 12.549531 2.520505 2.439222 13.876252 13.871451 1.782096 0.000000 16.222566 7.858141 6.724596 9.240728 5.315938 10.419136 4.284682 11.783131 2.842839 12.981676 2.198120 14.352559 1.106540 14.639842 15.149163 15.604984 7.974497 7.780711 6.845855 7.079569 9.327387 9.505621 5.489843 5.201086 10.360070 10.506718 4.816916 4.474723 11.995673 11.850122 3.161756 2.617552 12.943186 13.045680 3.108410 2.548893 14.527662 15.157007 0.000000 16.472194 7.869785 6.724741 9.243822 5.321684 10.436712 4.283722 11.790061 2.844403 13.004095 2.198003 14.359551 1.106512 14.785801 15.278248 15.866063 7.793028 8.000804 7.067089 6.845575 9.489472 9.331830 5.203966 5.507745 10.538566 10.382750 4.471192 4.811803 11.859838 11.978415 2.616345 3.169016 13.097744 12.958397 2.547435 3.108295 14.415796 15.162951 1.785685 0.000000 16.724991 8.673533 7.362035 9.942488 6.100374 11.250555 4.781606 12.521523 3.540638 13.822982 2.205034 15.114516 1.105686 15.383797 15.767093 16.214464 8.797088 8.789043 7.454109 7.474308 10.002821 10.031661 6.268820 6.267153 11.336848 11.351333 4.943026 4.934296 12.598194 12.563130 3.819461 3.820478 13.899856 13.903542 2.531232 2.530077 15.179609 15.983333 1.787400 1.787314 0.000000 3.923897 7.060197 8.191428 5.750580 9.520904 4.722586 10.696505 3.507768 12.029342 2.842024 13.230891 2.222373 14.556323 1.104360 2.123479 2.662282 7.526304 6.991444 7.997076 8.457117 5.481193 6.131278 9.879047 9.473025 4.609902 5.381471 10.900257 10.541130 4.118776 3.060296 12.319766 11.994642 2.620302 3.826542 13.393924 13.098807 3.121567 2.594124 14.566326 14.835191 15.405898 0.000000 2.693411 7.851580 8.703912 6.316211 10.207617 5.691909 11.177594 4.161866 12.651580 4.061628 13.691267 2.848374 15.136740 2.157316 1.097548 2.202552 8.254298 8.207562 8.544868 8.571714 6.087249 6.145012 10.518181 10.488641 6.162230 6.242743 11.072444 11.054820 3.922512 3.784587 12.903767 12.883259 4.671896 4.819849 13.603035 13.587551 2.528393 3.527820 15.367234 15.381866 15.885459 3.116529 0.000000 2.074223 8.406833 9.247939 7.033965 10.654846 6.404489 11.610849 5.160717 13.022077 4.965139 14.049942 4.155716 15.451087 2.649226 2.191591 1.122171 9.066908 8.385760 8.813221 9.447945 6.456603 7.312825 11.187123 10.647903 6.356629 7.243682 11.764540 11.262953 5.562876 4.344370 13.464381 13.022712 4.865670 6.005877 14.173049 13.758316 4.674162 4.615093 15.487483 15.860221 16.194893 2.350431 3.153567 0.000000 C15H28O 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 0 196.15989999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,14,15,16,1/CRV:13.3,14.3,15.3,16.1/rA:44O1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0958604 0.0818289 0.0770501 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= 11628 NPrTT= 57036 LenC2= 8656 LenP2D= 26850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.20D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 199 199 199 199 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.232854323534 -662.389721762823 -0.156867439289 -662.516974465753 -0.127252702930 -659.726805499616 2.790168966137 -662.376860551764 -2.650055052148 -662.666080974224 -0.289220422460 -662.673778203268 -0.007697229044 -662.674800865257 -0.001022661989 -662.674926613187 -0.000125747930 -662.674931109388 -0.000004496201 -662.674862776219 0.000068333170 -662.674862843537 -0.000000067319 -662.674862853743 -0.000000010206 -662.674862860898 -0.000000007155 -662.674862867030 -0.000000006132 -662.674862867088 -0.000000000058 -662.674862867078 0.000000000011 -662.674862867 17 6.589645694265e+02 -3.471364725137e+03 1.183106930898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 402653184 MDV= 127856853 LenX= 127856853 LenY= 127809756 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756639. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.61D+02 9.69D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.68D+01 9.84D-01. 132 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 1.06D-01 3.46D-02. 130 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 4.53D-05 5.81D-04. 50 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.49D-09 4.50D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 5.20D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 579 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.160 -16.840 175.837 3.376 -5.365 135.458 240.002 -50.061 334.416 11.399 -24.663 243.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2058.100S 2017-07-30T23:43:31.000+02:00 -18.75588 -9.98069 -9.93852 -9.91743 -9.91682 -9.90658 -9.89457 -9.89158 -9.88818 -9.88652 -9.88549 -9.88496 -9.88424 -9.88343 -9.88305 -9.87732 -0.94392 -0.75613 -0.73168 -0.72069 -0.70461 -0.68381 -0.65770 -0.62674 -0.59407 -0.56450 -0.53835 -0.51889 -0.51573 -0.51455 -0.50859 -0.50559 -0.44052 -0.42921 -0.42066 -0.40934 -0.39950 -0.39306 -0.38126 -0.37457 -0.36765 -0.36686 -0.35578 -0.34988 -0.34544 -0.34259 -0.33418 -0.33009 -0.32083 -0.31725 -0.30424 -0.29950 -0.29113 -0.28786 -0.28587 -0.28117 -0.27749 -0.27490 -0.27201 -0.26948 -0.25386 -0.24322 -0.19968 -0.09838 0.00544 0.07677 0.08210 0.08475 0.08881 0.09267 0.09470 0.10352 0.10771 0.11356 0.12124 0.13138 0.13309 0.13596 0.13955 0.14480 0.14730 0.15215 0.15533 0.16461 0.16658 0.16786 0.17212 0.17896 0.18057 0.18455 0.18532 0.19124 0.19410 0.19685 0.19793 0.20014 0.20737 0.20872 0.21874 0.22919 0.23302 0.23750 0.24016 0.24430 0.25173 0.26241 0.26428 0.27311 0.28078 0.28738 0.28931 0.30103 0.30287 0.30656 0.30674 0.30959 0.31136 0.31696 0.32283 0.33638 0.34199 0.34955 0.35367 0.36271 0.36706 0.37622 0.38511 0.38668 0.38996 0.39360 0.41753 0.42224 0.43463 0.44278 0.45568 0.46451 0.47038 0.47284 0.48772 0.49616 0.50010 0.50605 0.51571 0.52094 0.53186 0.54056 0.54758 0.55555 0.56412 0.60511 0.61807 0.64880 0.71405 0.73074 0.75857 0.79786 0.81301 0.83122 0.83948 0.84536 0.86006 0.88505 0.90964 0.93730 0.94275 0.96512 0.96789 0.97235 0.98876 0.99556 1.00306 1.01630 1.02320 1.02663 1.06831 1.07870 1.08604 1.09425 1.10701 1.11476 1.13270 1.13921 1.14155 1.16556 1.17148 1.17684 1.17888 1.18702 1.19275 1.20662 1.23723 1.25926 1.30328 1.31935 1.32848 1.34936 1.40433 1.48331 1.56210 1.66777 22.34722 22.47648 22.49818 22.53295 22.56558 22.58877 22.61131 22.63280 22.64921 22.66188 22.67412 22.68521 22.69144 22.69382 22.69484 41.52983 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 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 -0.211296 -0.385764 -0.384271 -0.385216 -0.382300 -0.372086 -0.372619 -0.368931 -0.353449 -0.396148 -0.356605 -0.480737 -0.696551 -0.099998 -0.252151 -0.106416 0.193681 0.193027 0.193734 0.193895 0.195125 0.194424 0.192176 0.191562 0.191354 0.191535 0.189860 0.189620 0.193182 0.210880 0.187635 0.187396 0.198988 0.211309 0.194866 0.195044 0.218410 0.221764 0.209550 0.209530 0.215263 0.220629 0.264096 0.156003 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 O C C C C C C C C C C C C C C C -0.211296 0.000944 0.003358 0.004333 0.001438 0.010803 0.006861 0.035131 0.021582 0.014149 0.033306 -0.040563 -0.062208 0.120630 0.011944 0.049587 0.00000 8.43143844e-01 -1.67096103e+00 3.19559065e-01 2.03159672e+02 -1.68395003e+01 1.75836742e+02 3.37556879e+00 -5.36454371e+00 1.35458404e+02 -8.6884 -2.7588 -0.0011 -0.0006 0.0006 9.9636 15.3046 21.5344 35.3176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2646 21.4341 34.9954 40.3175 51.5409 66.3934 79.8885 91.5380 101.2539 111.9903 130.8889 139.7111 142.0334 152.9722 160.4118 171.2199 191.2234 229.1563 257.4738 264.9452 303.1700 367.2209 383.8457 433.0459 449.6576 477.8936 498.3892 558.7820 718.3769 720.2306 724.7895 736.2965 760.0806 787.0304 808.9595 854.0398 881.2778 887.3279 906.6733 951.4799 972.5633 976.1719 984.0794 998.8556 1001.6890 1016.4679 1023.9292 1034.5428 1056.1314 1063.4698 1078.8481 1080.6379 1082.3953 1089.1489 1117.5227 1122.6433 1161.6682 1175.4753 1182.6428 1202.4634 1212.9664 1228.3062 1240.8351 1248.4167 1261.8971 1269.5414 1277.4939 1278.1044 1283.7116 1285.0284 1290.8517 1292.3319 1294.1805 1295.8516 1318.8298 1323.7120 1339.0533 1351.7068 1353.8536 1356.1086 1358.3628 1382.9944 1389.3258 1450.9648 1459.2793 1459.6417 1461.8031 1463.0738 1464.4305 1467.3481 1472.3832 1476.5693 1477.7360 1482.6032 1486.5488 1488.9676 1604.1588 1648.4304 2852.4994 2947.6803 2948.1305 2949.4061 2950.5407 2952.1577 2954.0544 2956.3390 2960.1726 2963.6660 2967.5348 2970.7051 2971.2613 2981.1858 2983.9352 2988.1578 2994.5521 3002.7564 3010.6148 3019.9453 3028.1043 3033.2570 3039.6320 3044.7555 3060.6248 3067.8359 3069.8167 3130.6207 4.6868 4.3284 2.6765 2.2194 3.0823 1.5497 2.7805 3.2241 1.6710 2.3100 1.8591 4.1868 2.2657 1.9678 3.0661 3.3573 3.9499 1.1186 2.8903 2.3241 3.4185 3.1611 3.2394 3.0163 2.6816 3.2044 3.0038 3.2795 1.0583 1.0676 1.0872 1.1231 1.1772 1.3089 1.3060 1.2894 1.8871 1.9022 1.3326 1.6082 1.6292 1.9821 3.7360 1.3627 1.9479 1.7579 2.3484 1.4541 2.6259 2.8232 2.4360 2.0495 2.3186 2.2524 2.8321 2.6364 2.0829 1.3734 1.7308 1.4792 1.3637 1.3882 1.3435 1.3454 1.3292 1.2862 1.2744 1.0183 1.1992 1.0781 1.1131 1.1221 1.1655 1.2397 1.3540 1.3405 1.4368 1.5580 1.6790 1.6573 1.6020 1.2540 1.2177 1.0990 1.0760 1.0746 1.0730 1.0733 1.0640 1.0840 1.0852 1.0441 1.0844 1.0896 1.0932 1.0949 7.8407 5.5864 1.0846 1.0588 1.0588 1.0592 1.0593 1.0596 1.0615 1.0601 1.0603 1.0596 1.0587 1.0606 1.0365 1.0962 1.0971 1.0986 1.1004 1.1016 1.1028 1.1038 1.1016 1.1010 1.1032 1.1028 1.0914 1.1006 1.0993 1.0927 0.0006 0.0012 0.0019 0.0021 0.0048 0.0040 0.0105 0.0159 0.0101 0.0171 0.0188 0.0481 0.0269 0.0271 0.0465 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