Gaussian 09 GINC-KIMIK2077 CBGUSER 000076588 EM64L-G09RevD.01 10-Jun-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 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,5,6,7,8,9,10,11,12,15,16,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.1,18.1/rA:46OOO1O1CCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s1;s2;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21297.inp" -scrdir="/scratch/" chk=000076588.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 000076588 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 13 15 14 16 13 14 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 17 37 38 18 39 40 19 41 20 42 43 44 45 46 1.3661 1.4311 1.3662 1.4311 1.2234 1.2234 1.5303 1.5319 1.097 1.0971 1.531 1.0966 1.0966 1.5325 1.0969 1.0972 1.5319 1.0966 1.0967 1.5296 1.097 1.0972 1.5286 1.0973 1.0973 1.5127 1.096 1.096 1.5128 1.096 1.096 1.4926 1.0965 1.0959 1.4927 1.0965 1.096 1.3376 1.0869 1.3375 1.0868 1.0845 1.0843 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 1 1 3 2 2 4 1 1 1 17 17 37 2 2 2 18 18 39 15 15 19 16 16 20 17 17 43 18 18 45 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 3 11 11 4 12 12 17 37 38 37 38 38 18 39 40 39 40 40 19 41 41 20 42 42 43 44 44 45 46 46 115.5017 115.5041 113.4796 109.3878 109.0577 109.0289 108.9182 106.7487 111.1994 109.5664 109.4128 109.7424 109.6442 107.1878 113.3521 109.2262 108.9157 109.3336 109.0054 106.7981 111.236 109.7066 109.6125 109.5822 109.4026 107.2128 112.3206 109.4611 109.4347 109.6347 109.314 106.5055 112.4521 109.5168 109.5028 109.4262 109.2872 106.4767 113.2197 109.3426 109.4607 108.0081 107.8831 108.8292 113.1922 109.3594 109.454 107.9975 107.9108 108.8305 125.8586 108.941 125.1858 125.8527 108.9512 125.1807 108.754 109.3466 109.323 111.3539 109.0343 109.0031 108.7446 109.351 109.324 111.3526 109.0319 109.0108 123.9551 117.3826 118.6618 123.9588 117.3842 118.6565 120.4084 121.5881 118.0035 120.4195 121.5802 118.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 33 33 34 34 10 10 35 35 36 36 1 1 37 37 38 38 2 2 39 39 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 13 13 15 15 15 14 14 16 16 16 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 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 3 11 17 37 38 4 12 18 39 40 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 3 1 3 1 3 2 4 2 4 2 4 19 41 19 41 19 41 20 42 20 42 20 42 43 44 43 44 45 46 45 46 0.002 -178.6658 -179.998 -58.2104 61.0528 -0.0104 -178.642 -179.9939 -58.2111 61.0647 -179.0581 59.4505 -57.7929 58.9555 -62.5359 -179.7793 -57.4541 -178.9455 63.8111 176.9321 -60.8948 55.4041 -60.8821 61.291 177.5899 55.2502 177.4233 -66.2778 178.4598 -60.1319 57.3404 -60.1517 61.2566 178.7289 57.3301 178.7384 -63.7892 -177.276 60.697 -55.6755 60.6107 -61.4163 -177.7888 -55.7983 -177.8253 65.8022 -178.8726 59.2381 -57.1703 59.6465 -62.2428 -178.6512 -57.6303 -179.5196 64.0719 179.4904 -60.0374 59.0942 -58.5813 61.8908 -178.9776 57.8211 178.2932 -62.5752 179.6092 -59.9386 59.2006 -58.4501 62.0021 -178.8587 57.7844 178.2366 -62.6242 178.9617 0.2827 57.7343 -120.9447 -59.7492 121.5718 178.9941 0.3511 57.7706 -120.8724 -59.7236 121.6334 120.1293 -60.1328 -0.4275 179.3104 -120.7407 58.9973 120.1439 -60.1206 -0.4113 179.3241 -120.7317 59.0038 179.8731 -0.1472 0.1382 -179.882 179.8671 -0.1532 0.1348 -179.8856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 9811 LenP2D= 30366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.28D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00033 0.00238 0.00284 0.00337 0.00348 0.00350 0.00378 0.00385 0.00409 0.00522 0.00837 0.01115 0.01736 0.01864 0.02130 0.02235 0.02919 0.02938 0.03031 0.03461 0.03470 0.03487 0.03536 0.03547 0.03652 0.03786 0.03957 0.04069 0.04649 0.04759 0.04800 0.04806 0.04811 0.04818 0.04830 0.04962 0.05257 0.05331 0.05836 0.06683 0.06825 0.07146 0.08270 0.08289 0.08368 0.08383 0.08432 0.08445 0.09363 0.09598 0.10675 0.11437 0.12153 0.12163 0.12233 0.12249 0.12288 0.12331 0.13237 0.13363 0.13477 0.13784 0.14564 0.15520 0.15843 0.15994 0.16000 0.16100 0.19377 0.20330 0.20627 0.21539 0.21714 0.21806 0.21894 0.21901 0.21925 0.22035 0.22063 0.22166 0.22859 0.24568 0.24934 0.25036 0.25065 0.25778 0.29161 0.29209 0.29291 0.29351 0.29438 0.29500 0.29642 0.30635 0.31080 0.31437 0.33156 0.33790 0.33914 0.33937 0.33988 0.34001 0.34003 0.34008 0.34019 0.34029 0.34045 0.34056 0.34059 0.34074 0.34097 0.34126 0.34131 0.34142 0.34173 0.34292 0.34572 0.35174 0.35331 0.35450 0.35483 0.35761 0.36878 0.39966 0.40821 0.47465 0.51445 0.57897 0.60241 0.64912 0.93927 RFO step: Lambda=-3.07022291D-09. 1 2 0.00047708 0.00000028 0.00000014 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 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 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 2.65046 2.83717 2.65046 2.83714 2.36637 2.36635 2.91966 2.92003 2.09768 2.09753 2.92003 2.09768 2.09753 2.91816 2.09819 2.09839 2.91816 2.09820 2.09839 2.91250 2.09280 2.09094 2.91237 2.09274 2.09098 2.87265 2.09066 2.09591 2.87265 2.09086 2.09576 2.83877 2.08739 2.09176 2.83877 2.08738 2.09178 2.56197 2.07585 2.56199 2.07584 2.06962 2.07330 2.06962 2.07330 2.02521 2.02496 1.97623 1.90820 1.90813 1.90717 1.90610 1.85403 1.97623 1.90823 1.90811 1.90715 1.90613 1.85402 1.96989 1.90605 1.90512 1.91387 1.91066 1.85467 1.96988 1.90602 1.90511 1.91375 1.91083 1.85467 1.95855 1.91560 1.91972 1.91001 1.90661 1.85018 1.95852 1.91571 1.91959 1.90999 1.90681 1.85004 1.97459 1.94624 1.92592 1.89253 1.87583 1.84267 1.97460 1.94566 1.92670 1.89205 1.87640 1.84237 2.14576 1.92511 2.21225 2.14569 1.92505 2.21239 1.87313 1.89347 1.87908 1.95928 1.96347 1.89257 1.87313 1.89370 1.87903 1.95929 1.96340 1.89247 2.16328 2.01808 2.10144 2.16315 2.01822 2.10144 2.12097 2.12404 2.03817 2.12097 2.12400 2.03820 -0.01608 3.11428 2.80760 -1.35482 0.68996 -0.01474 3.11629 2.81177 -1.35051 0.69424 -3.13633 1.01603 -1.00690 1.01602 -1.11481 -3.13774 -1.00692 -3.13775 1.12251 3.13843 -1.01119 1.00964 -1.01334 1.12022 3.14106 1.00789 3.14145 -1.12090 3.13903 -1.01078 1.01003 -1.01273 1.12065 3.14146 1.00849 -3.14131 -1.12050 3.13984 1.01210 -1.01703 1.01067 -1.11707 3.13698 -1.01767 3.13777 1.10864 3.14060 1.01281 -1.01614 1.01156 -1.11622 3.13801 -1.01682 3.13859 1.10963 3.08644 -1.05787 0.98420 -1.06582 1.07306 3.11512 0.95267 3.09154 -1.14958 3.09099 -1.05437 0.98745 -1.06115 1.07667 3.11849 0.95726 3.09509 -1.14627 2.94708 -0.20628 0.77859 -2.37477 -1.20559 1.92424 2.96044 -0.19223 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00005 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00006 0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00009 0.00002 0.00004 -0.00005 -0.00007 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 -0.00009 0.00089 0.00093 0.00093 -0.00003 -0.00011 0.00137 0.00146 0.00144 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00009 -0.00012 -0.00013 -0.00010 -0.00013 -0.00014 -0.00011 -0.00013 -0.00015 -0.00011 -0.00027 -0.00018 -0.00021 -0.00027 -0.00018 -0.00021 -0.00028 -0.00020 -0.00022 -0.00030 -0.00023 -0.00026 -0.00030 -0.00023 -0.00026 -0.00032 -0.00025 -0.00028 -0.00065 -0.00067 -0.00075 -0.00077 -0.00071 -0.00073 -0.00054 -0.00062 -0.00063 -0.00071 -0.00058 -0.00066 0.00028 0.00017 0.00021 0.00010 0.00027 0.00016 0.00044 0.00039 0.00032 0.00026 0.00042 0.00037 -0.00018 0.00000 -0.00006 0.00012 -0.00007 -0.00007 -0.00001 -0.00001 2.65050 2.83714 2.65048 2.83709 2.36634 2.36633 2.91966 2.92004 2.09768 2.09754 2.92003 2.09768 2.09753 2.91816 2.09819 2.09839 2.91817 2.09820 2.09839 2.91248 2.09281 2.09095 2.91234 2.09275 2.09099 2.87263 2.09065 2.09593 2.87265 2.09085 2.09577 2.83878 2.08740 2.09176 2.83878 2.08739 2.09178 2.56197 2.07585 2.56198 2.07585 2.06962 2.07331 2.06962 2.07330 2.02515 2.02488 1.97622 1.90821 1.90814 1.90717 1.90609 1.85403 1.97624 1.90823 1.90810 1.90714 1.90612 1.85402 1.96990 1.90605 1.90511 1.91388 1.91065 1.85467 1.96987 1.90603 1.90511 1.91377 1.91083 1.85467 1.95855 1.91559 1.91973 1.91002 1.90661 1.85017 1.95855 1.91570 1.91959 1.91000 1.90681 1.85002 1.97460 1.94629 1.92589 1.89256 1.87579 1.84264 1.97461 1.94571 1.92668 1.89207 1.87638 1.84233 2.14573 1.92511 2.21228 2.14564 1.92507 2.21242 1.87310 1.89353 1.87911 1.95931 1.96344 1.89253 1.87311 1.89379 1.87906 1.95933 1.96335 1.89240 2.16330 2.01807 2.10143 2.16317 2.01820 2.10143 2.12095 2.12406 2.03816 2.12095 2.12403 2.03819 -0.01616 3.11419 2.80849 -1.35389 0.69089 -0.01477 3.11618 2.81315 -1.34905 0.69568 -3.13638 1.01598 -1.00695 1.01597 -1.11486 -3.13778 -1.00697 -3.13781 1.12246 3.13837 -1.01124 1.00959 -1.01340 1.12018 3.14100 1.00782 3.14140 -1.12096 3.13899 -1.01080 1.01001 -1.01276 1.12064 3.14145 1.00845 -3.14134 -1.12053 3.13975 1.01200 -1.01711 1.01057 -1.11718 3.13689 -1.01778 3.13766 1.10854 3.14048 1.01268 -1.01624 1.01143 -1.11636 3.13790 -1.01695 3.13844 1.10952 3.08617 -1.05805 0.98399 -1.06609 1.07287 3.11491 0.95238 3.09135 -1.14980 3.09069 -1.05460 0.98720 -1.06146 1.07644 3.11823 0.95694 3.09484 -1.14655 2.94642 -0.20695 0.77784 -2.37553 -1.20630 1.92351 2.95990 -0.19285 0.79241 -2.36033 -1.19142 1.93902 2.20913 -0.96215 0.13011 -3.04117 -2.01034 1.10156 2.20985 -0.96154 0.13049 -3.04090 -2.00972 1.10207 3.09615 -0.04147 -0.01440 3.13117 3.09608 -0.04159 -0.01437 3.13115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002532 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.004423e-09 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 13 15 14 16 13 14 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 17 37 38 18 39 40 19 41 20 42 43 44 45 46 1.4026 1.5014 1.4026 1.5013 1.2522 1.2522 1.545 1.5452 1.11 1.11 1.5452 1.11 1.11 1.5442 1.1103 1.1104 1.5442 1.1103 1.1104 1.5412 1.1075 1.1065 1.5412 1.1074 1.1065 1.5201 1.1063 1.1091 1.5201 1.1064 1.109 1.5022 1.1046 1.1069 1.5022 1.1046 1.1069 1.3557 1.0985 1.3557 1.0985 1.0952 1.0971 1.0952 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 1 1 3 2 2 4 1 1 1 17 17 37 2 2 2 18 18 39 15 15 19 16 16 20 17 17 43 18 18 45 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 3 11 11 4 12 12 17 37 38 37 38 38 18 39 40 39 40 40 19 41 41 20 42 42 43 44 44 45 46 46 116.0359 116.0218 113.2294 109.332 109.3279 109.2727 109.2113 106.228 113.2295 109.3333 109.3266 109.2714 109.213 106.2275 112.8665 109.2087 109.1552 109.6567 109.4726 106.2648 112.8657 109.2071 109.1547 109.6497 109.4826 106.2648 112.2165 109.7556 109.9921 109.4356 109.2407 106.0074 112.2149 109.7622 109.9843 109.4346 109.2521 105.9993 113.1355 111.5113 110.3474 108.434 107.4773 105.5772 113.1364 111.4783 110.3915 108.4066 107.5101 105.56 122.9431 110.3006 126.7527 122.9389 110.2973 126.7606 107.3225 108.4877 107.6635 112.2587 112.4985 108.4365 107.3226 108.5008 107.6606 112.259 112.4946 108.4304 123.9469 115.6277 120.4036 123.9393 115.6353 120.4034 121.5224 121.6986 116.7787 121.5227 121.6964 116.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 33 33 34 34 10 10 35 35 36 36 1 1 37 37 38 38 2 2 39 39 40 40 15 15 41 41 16 16 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 13 13 15 15 15 14 14 16 16 16 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 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 3 11 17 37 38 4 12 18 39 40 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 3 1 3 1 3 2 4 2 4 2 4 19 41 19 41 19 41 20 42 20 42 20 42 43 44 43 44 45 46 45 -0.9216 178.435 160.8637 -77.6252 39.532 -0.8444 178.5502 161.1027 -77.3784 39.7771 -179.6985 58.2142 -57.6911 58.2135 -63.8738 -179.7791 -57.6924 -179.7798 64.3149 179.8188 -57.937 57.8481 -58.0601 64.1841 179.9692 57.7476 179.9919 -64.2231 179.8532 -57.9132 57.8707 -58.0249 64.2087 179.9926 57.7824 -179.984 -64.2001 179.8998 57.9893 -58.2716 57.9073 -64.0032 179.736 -58.3084 179.7811 63.5202 179.9429 58.03 -58.2204 57.9581 -63.9548 179.7947 -58.2594 179.8277 63.5773 176.8402 -60.6112 56.3905 -61.067 61.4815 178.4833 54.5837 177.1322 -65.866 177.1008 -60.411 56.5769 -60.7997 61.6885 178.6764 54.8472 177.3353 -65.6767 168.855 -11.8189 44.6099 -136.064 -69.0752 110.2509 169.6206 -11.0137 45.4377 -135.1966 -68.2304 111.1353 126.5578 -55.137 7.4426 -174.2523 -115.1994 63.1057 126.5899 -55.1141 7.4583 -174.2457 -115.173 63.123 177.4065 -2.376 -0.8217 179.3957 177.3963 -2.3792 -0.8224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 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5.001367 11.479713 4.038829 12.656686 2.582022 14.005991 1.106910 16.425503 2.180476 17.349773 3.238490 18.501053 7.484909 7.610629 9.086993 9.188096 6.630865 6.774856 10.063908 10.153793 4.909841 5.098707 11.597379 11.678720 4.284586 4.567657 12.677156 12.693926 1.794090 0.000000 15.422009 2.127593 14.504825 2.970414 9.224243 7.906200 10.470924 6.678189 11.778704 5.360460 13.022614 4.193092 14.311720 2.862837 16.763053 1.104597 17.793197 2.175748 18.919526 2.683149 9.444643 9.255608 8.093269 7.875821 10.613928 10.443868 6.976773 6.725116 11.956930 11.811822 5.627038 5.309859 13.192823 13.002207 4.604539 4.275395 17.001577 16.762257 0.000000 15.042221 2.118414 14.305903 2.453179 8.945773 7.545136 10.108869 6.436880 11.482045 5.004396 12.660064 4.038905 14.008748 2.583096 16.427868 1.106921 17.349383 2.180438 18.502709 3.238239 9.086181 9.190794 7.487150 7.617058 10.066723 10.159239 6.628773 6.776968 11.597525 11.681842 4.911563 5.106351 12.682315 12.696688 4.282408 4.566509 16.768909 16.440503 1.794025 0.000000 2.699979 15.976912 4.518524 14.989971 8.599562 9.778686 7.266492 11.111247 6.155878 12.314485 4.844611 13.630355 3.922995 14.853066 2.211516 17.274921 1.098493 18.248493 2.133565 19.480451 8.573396 8.953724 9.645587 9.981156 7.083569 7.542101 11.092694 11.384179 6.116637 6.634904 12.215096 12.483638 4.507561 5.237291 13.664259 13.854605 3.127371 2.621982 17.671943 17.126171 0.000000 15.984289 2.699912 14.996578 4.521931 9.784020 8.608299 11.120270 7.270174 12.320860 6.163757 13.639604 4.845048 14.860633 3.924871 17.281730 2.211601 18.252402 1.098487 19.486003 2.133567 9.651049 9.980752 8.588713 8.962081 11.106981 11.392730 7.087696 7.538058 12.221419 12.485904 6.133336 6.642238 13.679203 13.861569 4.511092 5.225999 17.682689 17.130732 3.127421 2.622140 17.981273 0.000000 4.426889 18.105861 6.273778 16.989341 10.676829 11.824329 9.271017 13.210968 8.180739 14.381262 6.756356 15.741829 5.768394 16.929918 3.522270 19.376780 2.142443 20.422472 1.095195 21.637193 10.786196 10.934052 11.743271 11.874772 9.164341 9.340520 13.301240 13.415776 8.319339 8.506382 14.320200 14.430930 6.555675 6.842598 15.866579 15.917844 3.775728 4.163314 19.701648 19.214906 2.484346 20.216894 0.000000 3.896905 17.614143 5.395718 16.541905 10.117313 11.333121 8.761817 12.675875 7.579611 13.900869 6.216403 15.222946 5.077120 16.448094 2.789048 18.910067 2.145901 19.982865 1.097144 21.140883 10.322039 10.195878 11.423360 11.305360 8.875085 8.730493 12.841150 12.734486 7.845809 7.677242 13.979575 13.886695 6.323053 6.172798 15.411733 15.276638 2.489121 3.529347 19.152341 18.829687 3.119082 19.853314 1.867061 0.000000 18.108630 4.427069 16.991508 6.273715 11.826436 10.680250 13.214584 9.272434 14.383811 8.183685 15.745647 6.756662 16.932738 5.768587 19.379323 3.522217 20.422632 2.142455 21.639045 1.095195 11.748818 11.871205 10.795832 10.933734 13.310082 13.416161 9.170390 9.334546 14.325319 14.429266 8.329971 8.504836 15.876291 15.917264 6.564155 6.831801 19.707808 19.215375 3.775614 4.163087 20.213528 2.484355 22.414299 21.942568 0.000000 17.610607 3.897074 16.538599 5.392627 11.331116 10.114359 12.672639 8.760451 13.898397 7.577148 15.219615 6.216254 16.444726 5.075781 18.906797 2.788868 19.977459 2.145885 21.137515 1.097141 11.425382 11.301060 10.321675 10.188457 12.840210 12.727497 8.879125 8.725899 13.980131 13.882657 7.846622 7.669256 15.412215 15.268466 6.331924 6.166269 19.152889 18.824288 2.488886 3.528911 19.844275 3.119065 21.937493 21.372484 1.867077 0.000000 2.2807125 0.0435611 0.0430765 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 219 220 221 221 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 9697 LenP2D= 30032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.35D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 216 217 218 218 219 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -924.423678687928 -924.408667916852 0.015010771077 -924.741196180832 -0.332528263980 -924.749208996457 -0.008012815625 -924.910854973825 -0.161645977369 -924.942939366124 -0.032084392299 -924.943627072321 -0.000687706197 -924.943939961612 -0.000312889291 -924.943951638562 -0.000011676950 -924.944228973411 -0.000277334848 -924.944229915654 -0.000000942244 -924.944229343889 0.000000571766 -924.944230081530 -0.000000737642 -924.944230097250 -0.000000015720 -924.944230097426 -0.000000000176 -924.944230097472 -0.000000000046 -924.944230097 16 9.215973943694e+02 -4.854881604205e+03 1.660055444991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76795340e-03 6.75929203e-04 6.96356994e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005366219 0.020711404 0.000983980 -0.005316551 -0.020673056 0.000700035 -0.009567966 -0.042230754 -0.001755563 0.009519469 0.042364877 -0.001237192 -0.004371170 0.003647220 0.000199932 -0.002419396 -0.008535437 0.000471650 -0.001420372 -0.002016885 -0.000829035 0.004277343 0.008845980 -0.000318845 0.001216802 -0.000815834 -0.000167671 0.001815970 -0.000797305 -0.000079380 0.005626733 -0.005651038 -0.000519305 -0.004878408 0.005600403 -0.000786030 0.030735527 0.030838822 0.004989348 -0.030625213 -0.031268525 0.004385460 -0.028613338 -0.008685994 -0.001011163 0.028665105 0.008636712 -0.000654876 0.006747991 0.002084099 0.005179724 -0.006913962 -0.002066691 0.005188439 -0.008443367 0.001660914 -0.007290954 0.008599766 -0.001534577 -0.007403683 0.000549328 -0.005636145 0.005873884 0.000235177 -0.005474304 -0.006004705 0.000498685 0.005436615 0.005799649 0.000285722 0.005387231 -0.005849439 -0.000050064 0.005796026 0.006367244 0.000278996 0.006164511 -0.006034044 -0.000453387 -0.005608247 0.006054769 -0.000890800 -0.005652663 -0.005963738 -0.000663047 -0.004878836 0.004352065 0.000132344 -0.004671992 -0.004427310 0.000230681 0.004552201 0.004261832 -0.000283484 0.004550230 -0.004286928 -0.002055808 0.007757715 0.002684026 -0.001069760 0.007949916 -0.002708231 0.002042510 -0.007739157 0.002609016 0.001230791 -0.007995844 -0.002826205 -0.001847106 -0.005183113 -0.003255717 0.001626915 -0.008087398 0.005026778 0.001870490 0.005222465 -0.003180695 -0.001673108 0.008023281 0.005071482 0.002707673 0.003985668 0.007312065 -0.002778209 -0.004083484 0.007288254 -0.006775475 0.003855170 -0.001562581 -0.000836027 -0.003968180 -0.007594425 0.006781951 -0.003838080 -0.001540735 0.000903832 0.004022078 -0.007511180 0.042364877 0.009620640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.960348170959 -924.960438781342 -0.000090610383 -924.960773178432 -0.000334397090 -924.960762397643 0.000010780789 -924.960775079498 -0.000012681855 -924.960775129608 -0.000000050110 -924.960775392055 -0.000000262447 -924.960775405951 -0.000000013896 -924.960775406190 -0.000000000239 -924.960775406245 -0.000000000055 -924.960775406 10 9.203097693020e+02 -4.811355167425e+03 1.639199839176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802913 -18.802883 -18.760140 -18.760135 -10.026339 -10.026332 -9.958602 -9.958589 -9.918078 -9.918072 -9.912271 -9.912256 -9.906852 -9.906843 -9.893799 -9.893776 -9.891376 -9.891369 -9.888598 -9.888514 -1.003472 -1.003469 -0.927237 -0.927230 -0.740306 -0.735006 -0.727689 -0.720340 -0.698074 -0.666210 -0.642374 -0.627546 -0.598146 -0.555707 -0.523713 -0.516235 -0.513603 -0.513329 -0.499967 -0.498490 -0.447006 -0.446289 -0.437149 -0.436851 -0.432452 -0.429253 -0.417013 -0.408115 -0.399367 -0.394302 -0.392166 -0.380362 -0.375125 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57.414984 57.392548 57.392565 57.415012 57.411096 57.402837 57.389683 57.392597 57.393922 57.378097 57.376189 57.373526 105.850797 105.850759 105.841582 105.841419 9.203097693020D+02 PT12762.400S 2017-06-10T05:23:05.000+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 45 46 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222292 -0.222082 -0.214058 -0.214376 -0.393515 -0.398300 -0.379107 -0.380399 -0.386119 -0.387119 -0.526893 -0.529582 0.222942 0.223257 -0.338172 -0.338327 -0.062310 -0.062275 -0.562174 -0.562207 0.202634 0.199291 0.204774 0.202606 0.197817 0.192083 0.199645 0.196887 0.217881 0.216173 0.218364 0.217773 0.243856 0.244478 0.243752 0.244650 0.228352 0.227627 0.228309 0.227574 0.234883 0.234884 0.226100 0.228341 0.226100 0.228276 0.00000 -10.02633 -9.95860 -9.95859 -9.91808 -9.91807 -9.91227 -9.91226 -9.90685 -9.90684 -9.89380 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80291 -18.80288 -18.76014 -18.76014 -10.02634 -10.02633 -9.95860 -9.95859 -9.91808 -9.91807 -9.91227 -9.91226 -9.90685 -9.90684 -9.89380 -9.89378 -9.89138 -9.89137 -9.88860 -9.88851 -1.00347 -1.00347 -0.92724 -0.92723 -0.74031 -0.73501 -0.72769 -0.72034 -0.69807 -0.66621 -0.64237 -0.62755 -0.59815 -0.55571 -0.52371 -0.51624 -0.51360 -0.51333 -0.49997 -0.49849 -0.44701 -0.44629 -0.43715 -0.43685 -0.43245 -0.42925 -0.41701 -0.40811 -0.39937 -0.39430 -0.39217 -0.38036 -0.37512 -0.36349 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-1.65326 0.01899 -0.03792 0.02694 0.09528 0.16955 -0.16659 0.16222 -0.02748 -0.03126 0.00623 0.00167 0.00031 -0.04262 -0.02836 0.00325 -0.00230 -0.00552 0.02196 0.04983 0.04943 0.02166 -0.00197 -0.00469 0.00124 0.01089 -0.00203 -0.00198 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13245 0.85922 0.95440 0.90175 0.96711 1.18591 1.25054 0.15481 0.38844 0.47035 1.13245 0.85922 0.95437 0.90178 0.96703 1.18517 1.25143 0.15469 0.38798 0.47084 1.13254 0.85916 0.97694 0.85603 1.30763 1.05096 1.01725 0.45020 0.21753 0.37375 1.13254 0.85916 0.97695 0.85609 1.30780 1.05129 1.01674 0.45002 0.21631 0.37495 1.17431 0.81421 0.72328 0.62078 0.85764 0.87823 0.91651 0.04745 0.14078 0.21041 1.17431 0.81421 0.72328 0.62078 0.85764 0.87823 0.91651 0.04745 0.14077 0.21045 1.17430 0.81422 0.72288 0.62208 0.85942 0.87865 0.91499 0.04577 0.13918 0.19769 1.17430 0.81422 0.72287 0.62211 0.85943 0.87866 0.91497 0.04579 0.13916 0.19763 1.17428 0.81425 0.72324 0.61872 0.84384 0.88489 0.93186 0.04806 0.11292 0.22626 1.17428 0.81425 0.72324 0.61866 0.84388 0.88494 0.93178 0.04807 0.11265 0.22648 1.17424 0.81416 0.72513 0.65254 0.85439 0.89802 0.93424 0.08115 0.15624 0.22970 1.17424 0.81416 0.72512 0.65244 0.85435 0.89812 0.93419 0.08119 0.15635 0.22970 1.17469 0.81391 0.80743 0.25877 0.85795 0.84919 0.71296 0.03853 0.06912 0.17050 1.17469 0.81391 0.80741 0.25875 0.85803 0.85010 0.71200 0.03859 0.06834 0.17150 1.17441 0.81416 0.74969 0.64997 0.72248 0.90866 0.96205 0.04825 0.12439 0.17894 1.17441 0.81416 0.74971 0.64985 0.72239 0.90739 0.96338 0.04813 0.12226 0.18116 1.17448 0.81418 0.76511 0.43457 0.88309 0.78583 0.90898 0.02981 0.15167 0.09626 1.17448 0.81418 0.76509 0.43468 0.88275 0.78760 0.90755 0.02997 0.14923 0.09862 1.17447 0.81431 0.75905 0.57647 0.89914 0.78741 0.91648 0.14804 0.26099 0.21677 1.17447 0.81431 0.75906 0.57645 0.89898 0.79009 0.91394 0.14847 0.26156 0.21578 0.51363 0.29097 0.51358 0.28997 0.51363 0.29094 0.51358 0.28998 0.51382 0.29350 0.51360 0.29503 0.51382 0.29360 0.51361 0.29500 0.51283 0.27616 0.51176 0.26619 0.51280 0.27587 0.51180 0.26655 0.50741 0.24601 0.50593 0.24990 0.50735 0.24614 0.50596 0.24960 0.51256 0.26150 0.50692 0.25288 0.51255 0.26142 0.50696 0.25298 0.51329 0.25417 0.51329 0.25417 0.51243 0.26528 0.51216 0.26750 0.51243 0.26527 0.51216 0.26749 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264988 -0.264945 -0.241991 -0.241840 -0.383609 -0.383628 -0.369175 -0.369140 -0.378326 -0.378232 -0.519806 -0.519851 0.246954 0.246690 -0.333006 -0.332825 -0.043969 -0.044166 -0.553144 -0.553115 0.195403 0.196456 0.195435 0.196443 0.192676 0.191369 0.192584 0.191393 0.211012 0.222055 0.211329 0.221650 0.246576 0.244173 0.246512 0.244442 0.225943 0.240205 0.226027 0.240064 0.232534 0.232540 0.222292 0.220342 0.222299 0.220354 0.00000 3.17162401e-04 -3.14637718e-03 3.17041630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0080 0.8058 0.8059 -95.2761 -135.3398 -116.0308 -16.5237 -0.1575 -0.2052 20.2728 -19.7909 -0.4819 -16.5237 -0.1575 -0.2052 -0.1599 -0.6837 9.8168 -0.0764 -0.3139 16.3489 -0.0239 0.1213 12.4875 2.6169 -24414.6643 -636.0733 -255.2706 -830.4679 -13.5378 -19.9342 -2.2940 -5.4700 -1.7650 -5609.4688 -4723.5411 -134.8484 -9.4735 -1.7187 -19.0011 0 -924.9607754 7.237E-9 5.239E-6 15.0723596,-14.7140431,-0.3583165,-12.2849853,-0.1171087,-0.1525941 C01 [X(C16H26O4)] 0.0003172 -0.0031464 0.3170416 @ -0.000017932 0.000012220 0.000001268 0.000017010 -0.000004804 0.000005450 -0.000002785 0.000010865 0.000002393 0.000003957 -0.000010477 -0.000001894 0.000001033 0.000000052 0.000000352 -0.000000937 -0.000000305 0.000000705 -0.000000723 0.000000063 0.000000533 -0.000001327 -0.000000295 0.000001472 -0.000007462 0.000005295 -0.000001216 0.000011132 -0.000006080 -0.000002317 0.000007363 -0.000006155 0.000003264 -0.000011040 0.000007705 0.000000207 0.000016577 -0.000026584 -0.000002291 -0.000011172 0.000021531 0.000002253 0.000005482 -0.000001721 0.000000370 -0.000011600 -0.000005613 -0.000003177 0.000002148 0.000003299 -0.000002584 0.000000568 -0.000001722 -0.000003633 0.000005718 0.000005602 -0.000002090 -0.000003351 0.000002589 0.000000536 -0.000000059 -0.000000037 0.000000697 -0.000000458 -0.000001286 -0.000000561 0.000000267 0.000000557 -0.000000082 0.000000288 0.000000025 -0.000001566 -0.000000002 0.000000664 -0.000000060 0.000000879 0.000000745 -0.000001680 0.000000063 -0.000000122 0.000000052 -0.000000893 -0.000000986 -0.000000843 0.000000636 -0.000001369 0.000000716 0.000000600 -0.000002976 0.000000496 -0.000001393 0.000001898 -0.000000041 -0.000000546 0.000002143 -0.000000404 -0.000002102 0.000002760 -0.000001175 -0.000000908 0.000002827 -0.000000475 0.000002889 -0.000002033 -0.000001010 0.000000118 -0.000004939 0.000000843 -0.000000093 -0.000000381 0.000001703 -0.000002136 -0.000002945 0.000000166 0.000000343 0.000002924 0.000000182 0.000004424 0.000003238 -0.000000294 0.000000532 -0.000001398 0.000002314 -0.000002155 0.000000006 0.000001955 -0.000002190 -0.000004015 0.000002196 -0.000004282 -0.000003034 -0.000002179 0.000000789 0.000002560 0.000002313 0.000002732 -0.000000292 -0.000002864 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,5,6,7,8,9,10,11,12,15,16,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.1,18.1/rA:46OOO1O1CCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s1;s2;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000076588 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,5,6,7,8,9,10,11,12,15,16,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.1,18.1/rA:46OOO1O1CCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s1;s2;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23061.inp" -scrdir="/scratch/" chk=000076588-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 000076588 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000027 0.000006 0.029950 0.011014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.316664e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.8848007094 252 584 252 77 77 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 46 46 46 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,5,6,7,8,9,10,11,12,15,16,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.1,18.1/rA:46OOO1O1CCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s1;s2;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.805142 0.000000 2.333552 12.817830 0.000000 12.817300 2.333499 12.160285 0.000000 6.303080 7.536828 5.362160 6.827737 0.000000 7.536385 6.304071 6.827803 5.361370 1.545019 0.000000 4.957152 8.867334 4.437932 7.894363 1.545214 2.580310 0.000000 8.866437 4.957453 7.894918 4.437897 2.580314 1.545215 3.962859 0.000000 3.771158 10.110789 2.914995 9.315056 2.574251 3.958369 1.544225 5.154545 0.000000 10.110273 3.772304 9.315129 2.913770 3.958364 2.574241 5.154533 1.544225 6.496421 0.000000 2.399469 11.419586 2.481318 10.430975 3.945211 5.141521 2.561213 6.488345 1.541228 7.715729 0.000000 11.418658 2.399422 10.431319 2.481397 5.141442 3.945125 6.488258 2.561131 7.715659 1.541159 9.033876 0.000000 1.402564 12.665076 1.252227 11.808885 5.128334 6.469980 3.924271 7.708297 2.554853 9.029872 1.520140 10.269245 0.000000 12.664609 1.402563 11.809130 1.252220 6.470077 5.128357 7.708361 3.924339 9.029988 2.554810 10.269415 1.520141 11.571723 0.000000 1.501367 15.117867 2.758757 14.219052 7.583807 8.898574 6.329303 10.163590 5.011108 11.467270 3.794790 12.724475 2.463711 14.015495 0.000000 15.117754 1.501349 14.219267 2.758338 8.898785 7.584338 10.164110 6.329387 11.467555 5.011645 12.725071 3.794659 14.015715 2.463506 16.461984 0.000000 2.419467 16.146430 4.182174 15.150634 8.665225 9.891200 7.324013 11.222825 6.135548 12.458365 4.789981 13.770260 3.692576 15.011721 1.502213 17.456617 0.000000 16.149281 2.419455 15.153200 4.183076 9.893425 8.669039 11.226725 7.325517 12.461037 6.139055 13.774287 4.790101 15.014779 3.693123 17.459267 1.502214 18.464332 0.000000 3.544508 17.328281 5.278369 16.259387 9.845217 11.041847 8.468187 12.401759 7.313408 13.611837 5.918930 14.947864 4.837586 16.165664 2.523735 18.620468 1.355734 19.666343 0.000000 17.328822 3.544651 16.259704 5.277459 11.042506 9.846453 12.402999 8.468620 13.612620 7.314546 14.949187 5.919025 16.166339 4.837303 18.620966 2.523655 19.664470 1.355744 20.857853 0.000000 6.462318 7.602455 5.387203 7.153961 1.110044 2.180546 2.179949 2.811887 2.802406 4.250828 4.235050 5.262820 5.264720 6.659994 7.667423 9.012541 8.727840 9.873149 9.977392 11.042089 0.000000 6.509808 7.636396 5.269237 7.070353 1.109967 2.180436 2.179094 2.807712 2.798948 4.246525 4.233411 5.257650 5.235894 6.636034 7.688278 9.026059 8.896435 10.013570 10.032453 11.080630 1.775635 0.000000 7.601097 6.465291 7.156965 5.381381 2.180563 1.110044 2.811910 2.179932 4.251033 2.802093 5.262880 4.234984 6.660815 5.263495 9.012179 7.668707 9.869703 8.735955 11.038368 9.983036 2.535029 3.096172 0.000000 7.637646 6.509699 7.066580 5.272409 2.180418 1.109966 2.807676 2.179117 4.246317 2.799234 5.257727 4.233308 6.634942 5.237075 9.026488 7.688624 10.015138 8.898815 11.083942 10.030311 3.096147 2.537783 1.775628 0.000000 5.051510 8.984034 4.927181 7.908418 2.179318 2.807930 1.110313 4.251227 2.184247 5.272448 2.792163 6.669562 4.228321 7.799859 6.485205 10.228480 7.292002 11.280130 8.460566 12.513402 2.534703 3.094352 2.582312 3.129082 0.000000 5.114777 9.010723 4.800011 7.830830 2.178703 2.806433 1.110420 4.246769 2.181950 5.267099 2.792500 6.663515 4.194875 7.777368 6.512361 10.238300 7.495595 11.401199 8.528002 12.545303 3.094586 2.533265 3.134086 2.576060 1.776640 0.000000 8.981493 5.053459 7.912095 4.923220 2.807725 2.179301 4.251079 1.110318 5.272383 2.184160 6.669438 2.792382 7.800390 4.227251 10.227152 6.485795 11.272689 7.295428 12.508440 8.465232 2.582058 3.128804 2.534829 3.094357 4.445102 4.782078 0.000000 9.010801 5.112323 7.828944 4.805301 2.806607 2.178698 4.246879 1.110420 5.267152 2.182078 6.663776 2.792191 7.776726 4.196236 10.238128 6.511306 11.398612 7.491836 12.546952 8.523061 3.134345 2.576285 3.094570 2.533128 4.782306 4.434747 1.776644 0.000000 4.027744 10.165054 2.954338 9.562108 2.808138 4.252217 2.183395 5.279346 1.107464 6.684017 2.176640 7.802195 2.813769 9.172322 5.131871 11.561404 6.219840 12.450438 7.486195 13.617439 2.579484 3.125412 4.449857 4.785636 2.545144 3.098862 5.161487 5.452517 0.000000 4.101579 10.193905 2.737367 9.502192 2.813642 4.255439 2.185697 5.281417 1.106480 6.684427 2.173391 7.802525 2.760165 9.158090 5.161650 11.574986 6.451143 12.565096 7.556478 13.652207 3.135697 2.582184 4.792474 4.448538 3.101708 2.542215 5.459270 5.158452 1.768221 0.000000 10.164057 4.031878 9.564396 2.944587 4.252340 2.808531 5.279626 2.183454 6.684269 1.107429 7.802486 2.176542 9.173007 2.811581 11.561141 5.133513 12.446978 6.229112 13.614410 7.492947 4.449510 4.785925 2.579596 3.126415 5.161862 5.452899 2.544798 3.098982 6.817652 7.043311 0.000000 10.194313 4.101156 9.499345 2.743284 4.255218 2.813116 5.280991 2.185614 6.684066 1.106502 7.802243 2.173493 9.157021 2.762297 11.574936 5.162017 12.565060 6.452816 13.654265 7.553444 4.792104 4.448837 3.134513 2.581922 5.458750 5.157970 3.101599 2.542641 7.042737 6.817270 1.768116 0.000000 2.533714 11.562709 3.238111 10.498895 4.277867 5.312148 2.839687 6.717675 2.202229 7.848892 1.106327 9.216302 2.144383 10.392586 3.992167 12.830757 4.683043 13.869877 5.853472 15.092694 4.464395 4.807229 5.198967 5.491808 2.616712 3.169231 6.839411 7.063103 2.546518 3.105109 7.778542 7.979904 0.000000 2.707480 11.532496 3.103822 10.379648 4.238395 5.257568 2.789846 6.668459 2.189577 7.790555 1.109107 9.162636 2.133928 10.320920 4.096583 12.784036 5.042810 13.917089 5.999476 15.069413 4.774494 4.440139 5.433094 5.137077 3.102637 2.561219 7.022311 6.794089 3.100346 2.556435 7.914665 7.718940 1.764394 0.000000 11.558721 2.538792 10.499141 3.234482 5.309891 4.276436 6.715870 2.837563 7.846707 2.201834 9.214407 1.106433 10.390812 2.144105 12.827528 3.995174 13.861293 4.688349 15.086586 5.861435 5.196613 5.488853 4.463989 4.806005 6.838408 7.061264 2.614598 3.165899 7.776066 7.977739 2.547331 3.105051 9.352308 9.470802 0.000000 11.534201 2.700803 10.380577 3.109184 5.259702 4.239763 6.670162 2.791859 7.792627 2.190019 9.164586 1.109026 10.322406 2.134300 12.785773 4.092500 13.916030 5.033796 15.072249 5.990529 5.435932 5.139253 4.775733 4.440499 7.024130 6.795040 3.105909 2.563142 7.916852 7.721391 3.100607 2.555877 9.474508 9.262477 1.764213 0.000000 2.127444 15.426845 2.974701 14.508854 7.911067 9.227332 6.680457 10.475883 5.365016 11.782310 4.193500 13.027530 2.864822 14.316231 1.104602 16.767379 2.175748 17.799862 2.683270 18.923834 8.099333 7.882673 9.446025 9.257525 6.976464 6.726078 10.619560 10.450503 5.633140 5.317107 11.959376 11.814332 4.599453 4.276419 13.196092 13.010436 0.000000 2.118458 15.039823 2.450665 14.303283 7.541935 8.943825 6.435535 10.105605 5.001367 11.479713 4.038829 12.656685 2.582022 14.005991 1.106910 16.425502 2.180476 17.349772 3.238490 18.501052 7.484909 7.610629 9.086993 9.188096 6.630865 6.774856 10.063907 10.153793 4.909840 5.098706 11.597378 11.678720 4.284585 4.567657 12.677156 12.693926 1.794090 0.000000 15.422009 2.127594 14.504825 2.970414 9.224243 7.906200 10.470924 6.678189 11.778704 5.360459 13.022614 4.193093 14.311720 2.862837 16.763054 1.104597 17.793197 2.175748 18.919526 2.683149 9.444643 9.255608 8.093268 7.875821 10.613928 10.443867 6.976773 6.725116 11.956930 11.811821 5.627038 5.309858 13.192823 13.002207 4.604539 4.275394 17.001577 16.762256 0.000000 15.042220 2.118414 14.305902 2.453178 8.945773 7.545136 10.108869 6.436879 11.482044 5.004395 12.660064 4.038905 14.008748 2.583096 16.427868 1.106921 17.349383 2.180438 18.502708 3.238239 9.086180 9.190794 7.487149 7.617058 10.066723 10.159238 6.628772 6.776967 11.597525 11.681841 4.911563 5.106350 12.682315 12.696687 4.282408 4.566509 16.768908 16.440502 1.794025 0.000000 2.699980 15.976912 4.518525 14.989972 8.599562 9.778686 7.266492 11.111248 6.155879 12.314486 4.844612 13.630355 3.922995 14.853066 2.211516 17.274921 1.098493 18.248493 2.133565 19.480451 8.573397 8.953724 9.645588 9.981157 7.083569 7.542101 11.092695 11.384180 6.116637 6.634905 12.215096 12.483639 4.507561 5.237291 13.664260 13.854605 3.127372 2.621983 17.671944 17.126171 0.000000 15.984289 2.699912 14.996578 4.521931 9.784020 8.608300 11.120270 7.270174 12.320860 6.163756 13.639604 4.845048 14.860634 3.924871 17.281730 2.211600 18.252403 1.098486 19.486003 2.133566 9.651049 9.980752 8.588713 8.962081 11.106981 11.392730 7.087697 7.538058 12.221420 12.485904 6.133337 6.642238 13.679204 13.861569 4.511092 5.225999 17.682689 17.130732 3.127421 2.622140 17.981273 0.000000 4.426889 18.105860 6.273777 16.989341 10.676828 11.824329 9.271016 13.210967 8.180738 14.381262 6.756356 15.741828 5.768394 16.929917 3.522270 19.376779 2.142443 20.422471 1.095194 21.637192 10.786195 10.934052 11.743271 11.874771 9.164341 9.340520 13.301239 13.415776 8.319338 8.506382 14.320199 14.430930 6.555674 6.842597 15.866578 15.917844 3.775728 4.163314 19.701648 19.214905 2.484346 20.216894 0.000000 3.896906 17.614144 5.395719 16.541906 10.117313 11.333122 8.761817 12.675876 7.579611 13.900870 6.216403 15.222947 5.077120 16.448094 2.789048 18.910067 2.145901 19.982866 1.097145 21.140883 10.322040 10.195878 11.423361 11.305361 8.875085 8.730494 12.841150 12.734486 7.845810 7.677243 13.979575 13.886696 6.323053 6.172799 15.411734 15.276639 2.489122 3.529348 19.152342 18.829687 3.119082 19.853315 1.867061 0.000000 18.108630 4.427070 16.991508 6.273715 11.826437 10.680251 13.214585 9.272434 14.383812 8.183685 15.745648 6.756662 16.932738 5.768587 19.379324 3.522217 20.422633 2.142456 21.639046 1.095196 11.748818 11.871205 10.795832 10.933735 13.310083 13.416161 9.170391 9.334547 14.325319 14.429266 8.329972 8.504836 15.876292 15.917264 6.564155 6.831801 19.707808 19.215375 3.775614 4.163087 20.213529 2.484355 22.414299 21.942569 0.000000 17.610606 3.897074 16.538598 5.392627 11.331116 10.114358 12.672639 8.760450 13.898397 7.577147 15.219614 6.216254 16.444726 5.075781 18.906797 2.788868 19.977459 2.145885 21.137515 1.097141 11.425382 11.301059 10.321674 10.188457 12.840210 12.727497 8.879125 8.725899 13.980130 13.882656 7.846623 7.669255 15.412215 15.268465 6.331924 6.166269 19.152889 18.824287 2.488885 3.528911 19.844275 3.119064 21.937492 21.372484 1.867077 0.000000 C16H26O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,5,6,7,8,9,10,11,12,15,16,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.1,18.1/rA:46OOO1O1CCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s1;s2;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2807126 0.0435611 0.0430765 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= 14878 NPrTT= 74418 LenC2= 9697 LenP2D= 30032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.35D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 216 217 218 218 219 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -924.461296733105 -924.378765616760 0.082531116345 -924.725675931042 -0.346910314282 -924.728305561892 -0.002629630851 -924.902796468014 -0.174490906122 -924.959351694165 -0.056555226151 -924.959898924415 -0.000547230250 -924.960436113226 -0.000537188811 -924.960452321718 -0.000016208493 -924.960774043635 -0.000321721916 -924.960774368978 -0.000000325343 -924.960774241181 0.000000127797 -924.960774855593 -0.000000614412 -924.960774874859 -0.000000019266 -924.960774875089 -0.000000000231 -924.960774875091 -0.000000000002 -924.960774875 16 9.203097689554e+02 -4.811355196245e+03 1.639199851705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.83D+02 4.28D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.40D+02 2.49D+00. 138 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.80D-01 5.94D-02. 137 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.65D-04 9.70D-04. 63 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.76D-08 9.57D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 9.46D-13 7.42D-08. 1 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.28D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 618 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.605 -24.646 153.411 0.141 0.031 136.562 359.994 -51.542 297.651 0.261 0.039 237.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3274.800S 2017-06-10T05:37:57.000+02:00 -18.80291 -18.80288 -18.76014 -18.76014 -10.02634 -10.02633 -9.95860 -9.95859 -9.91808 -9.91807 -9.91227 -9.91226 -9.90685 -9.90684 -9.89380 -9.89378 -9.89138 -9.89137 -9.88860 -9.88851 -1.00347 -1.00347 -0.92724 -0.92723 -0.74031 -0.73501 -0.72769 -0.72034 -0.69807 -0.66621 -0.64237 -0.62755 -0.59815 -0.55571 -0.52371 -0.51624 -0.51360 -0.51333 -0.49997 -0.49849 -0.44701 -0.44629 -0.43715 -0.43685 -0.43245 -0.42925 -0.41701 -0.40811 -0.39937 -0.39430 -0.39217 -0.38036 -0.37512 -0.36349 -0.36186 -0.35440 -0.34515 -0.33578 -0.32796 -0.32773 -0.32029 -0.31955 -0.31149 -0.30270 -0.30260 -0.29600 -0.29264 -0.28271 -0.28053 -0.27552 -0.26964 -0.25942 -0.25912 -0.24398 -0.24394 -0.22389 -0.22352 -0.04507 -0.04497 -0.04155 -0.04152 0.06186 0.06262 0.07902 0.08315 0.08469 0.09728 0.10608 0.10813 0.11478 0.11599 0.11724 0.12209 0.12344 0.12596 0.13650 0.14202 0.14457 0.15328 0.15723 0.15767 0.16183 0.16347 0.16868 0.17123 0.17621 0.17957 0.18851 0.18925 0.19423 0.19566 0.19921 0.20800 0.21514 0.21787 0.21810 0.22205 0.22362 0.23625 0.23719 0.24912 0.25130 0.25651 0.25668 0.26099 0.26750 0.26952 0.28387 0.28419 0.28774 0.29092 0.29729 0.29756 0.30473 0.30686 0.31373 0.31477 0.32416 0.32715 0.33413 0.33565 0.35165 0.35235 0.36058 0.36637 0.37109 0.37259 0.38636 0.39553 0.39586 0.40836 0.41409 0.42221 0.43058 0.44041 0.45327 0.46746 0.46784 0.47981 0.48690 0.48838 0.50302 0.50604 0.50988 0.51195 0.52911 0.53867 0.54758 0.55793 0.55919 0.56401 0.56519 0.58227 0.64100 0.68986 0.69184 0.70090 0.70509 0.74685 0.74707 0.80100 0.81828 0.82598 0.84356 0.84420 0.84572 0.85785 0.85794 0.87312 0.87547 0.89889 0.90237 0.92494 0.94011 0.95190 0.95324 0.97325 0.97378 0.98087 1.00507 1.01147 1.01701 1.02721 1.04495 1.04558 1.07445 1.08287 1.10319 1.10886 1.13802 1.13952 1.15835 1.16110 1.16433 1.16529 1.17491 1.17806 1.18307 1.20056 1.23570 1.25966 1.30054 1.32967 1.33083 1.33193 1.39719 1.45899 1.54515 1.63834 1.63899 1.72965 1.73492 22.37474 22.37541 22.39597 22.42127 22.51949 22.55538 22.55553 22.56227 22.59684 22.63187 22.66139 22.67046 22.67357 22.67835 22.68452 22.69128 41.50178 41.50200 41.54159 41.54274 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264987 -0.264946 -0.241988 -0.241842 -0.383606 -0.383628 -0.369176 -0.369138 -0.378326 -0.378230 -0.519803 -0.519853 0.246948 0.246695 -0.333004 -0.332826 -0.043968 -0.044165 -0.553146 -0.553115 0.195401 0.196456 0.195436 0.196442 0.192677 0.191369 0.192583 0.191393 0.211012 0.222055 0.211329 0.221649 0.246576 0.244172 0.246512 0.244442 0.225942 0.240205 0.226027 0.240065 0.232534 0.232541 0.222291 0.220343 0.222300 0.220354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.264987 -0.264946 -0.241988 -0.241842 0.008251 0.008250 0.014869 0.014837 0.054742 0.054747 -0.029055 -0.028899 0.246948 0.246695 0.133144 0.133266 0.188566 0.188375 -0.110512 -0.110461 0.00000 -4.43963727e-04 -2.68103657e-04 3.17060811e-01 2.90604943e+02 -2.46456287e+01 1.53410636e+02 1.41115279e-01 3.13292378e-02 1.36562300e+02 -2.2082 -0.0011 0.0010 0.0015 3.5133 5.1279 7.4615 15.3900 15.7826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7957 14.8692 15.7248 19.8510 21.3207 31.9392 46.5789 56.0171 57.8221 70.8113 84.0901 98.0882 104.0720 120.9717 123.8212 143.9487 147.3081 156.9793 162.8814 185.6234 221.1699 267.0474 271.1332 317.9344 328.7736 344.0834 382.9231 432.2540 448.3025 476.3669 507.0041 551.1672 553.3185 629.9611 630.6619 673.9801 679.7040 724.5645 725.9210 743.6173 787.3826 847.2710 852.2480 855.3571 899.5230 899.8668 922.3665 933.2540 933.6267 958.9972 959.1769 982.3099 982.4276 997.8064 999.7543 1008.4231 1012.6480 1012.8233 1047.3056 1064.4320 1079.8825 1084.3952 1091.8354 1101.7891 1111.0353 1121.1761 1129.4638 1151.5711 1151.9493 1199.8316 1211.9631 1212.3309 1213.3489 1234.7085 1250.5205 1267.1812 1281.4269 1283.1141 1283.6639 1285.8280 1287.1818 1299.3862 1300.4937 1314.6774 1330.2015 1335.5513 1348.5996 1359.9188 1364.5537 1367.0200 1432.7339 1432.7976 1440.6226 1440.6667 1462.8173 1464.3117 1466.7577 1468.2944 1468.3858 1474.2266 1483.2182 1489.6840 1641.1261 1641.2331 1664.3835 1664.4229 2951.7827 2953.4905 2956.2048 2965.6682 2983.3091 2983.5209 2987.5160 2993.4298 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