Gaussian 09 GINC-KIMIK2073 CBGUSER 000260639 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15906.inp" -scrdir="/scratch/" chk=000260639.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260639 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 8 32 11 12 9 13 14 19 7 8 15 8 10 11 12 16 10 20 21 12 22 23 24 25 26 27 17 28 18 29 18 30 31 1.3574 1.02 1.2042 1.2031 1.5086 1.5349 1.5343 1.1211 1.4112 1.48 1.3987 1.3651 1.4601 1.4818 1.493 1.3963 1.3396 1.0961 1.1014 1.5569 1.0957 1.096 1.0946 1.0949 1.0965 1.0955 1.4012 1.0932 1.4016 1.0938 1.396 1.0909 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 9 13 13 14 7 7 8 8 8 10 5 5 12 1 1 5 4 4 10 6 6 9 2 2 6 3 3 7 4 4 4 22 22 23 4 4 4 25 25 26 5 5 17 7 7 18 15 15 18 16 16 17 1 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 13 14 19 14 19 19 8 15 15 10 11 11 12 16 16 5 6 6 10 20 20 9 21 21 6 12 12 7 11 11 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 112.4364 109.7604 109.7787 109.7151 111.2186 108.1691 108.1596 118.5741 119.8483 121.5773 126.5352 118.5832 114.8081 119.531 120.0779 120.377 110.916 125.2821 123.7895 123.3355 114.2052 122.4553 125.9709 113.4103 120.6159 125.004 120.227 114.768 123.8364 121.6574 114.4995 111.2521 110.9815 112.0638 107.4072 107.7415 107.1692 112.0655 111.115 111.139 107.4282 107.357 107.5122 119.7696 119.7196 120.5106 119.8362 119.5711 120.5923 120.344 119.5951 120.0608 120.1194 119.7203 120.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 13 13 14 14 19 19 9 9 9 14 14 14 19 19 19 9 9 9 13 13 13 19 19 19 8 8 15 15 7 7 15 15 7 7 8 8 10 10 11 11 8 8 11 11 8 8 10 10 5 5 16 16 5 5 12 12 4 4 20 20 2 2 6 6 5 5 28 28 7 7 29 29 15 15 30 30 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 5 6 10 20 10 20 10 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 16 12 16 1 6 1 6 17 28 17 28 1 5 1 5 9 21 9 21 2 12 2 12 3 11 3 11 18 29 18 29 6 21 6 21 3 7 3 7 18 30 18 30 17 31 17 31 16 31 16 31 179.4986 0.7428 -118.3764 62.3367 119.0851 -60.2018 0.3546 -178.9323 57.4554 176.9889 -63.2372 179.136 -61.3305 58.4434 -62.2248 57.3087 177.0825 63.0222 -57.1751 -176.8548 -58.6478 -178.845 61.4753 -177.2926 62.5101 -57.1696 -0.9837 -179.6193 178.8426 0.207 168.4794 -12.7427 -11.3438 167.4341 0.3639 -179.4899 -179.8151 0.3311 0.9793 -177.6222 177.6884 -0.9131 -20.5044 160.121 162.6791 -16.6955 -153.8721 25.7589 23.2152 -157.1538 -153.8759 25.1882 24.7555 -156.1804 -0.7082 179.051 -179.3321 0.4271 179.9238 -0.7431 -0.8471 178.486 -38.6324 142.2809 141.7174 -37.3693 -0.4342 179.715 179.4184 -0.4324 0.6401 -179.5867 -179.1166 0.6566 -0.068 -179.8403 179.7821 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8211 LenP2D= 26912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.10D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00299 0.00313 0.00318 0.01165 0.01383 0.01429 0.01645 0.01660 0.01772 0.01863 0.02083 0.02090 0.02097 0.02105 0.02112 0.02120 0.02132 0.02214 0.02706 0.03349 0.04037 0.04196 0.04494 0.04775 0.05444 0.05482 0.05549 0.05562 0.05665 0.15745 0.15951 0.15990 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16032 0.16209 0.16427 0.17144 0.17956 0.21772 0.22002 0.22466 0.22761 0.23480 0.24590 0.24738 0.24951 0.25052 0.25174 0.25339 0.27152 0.28781 0.29044 0.31097 0.31484 0.31939 0.32659 0.33546 0.33632 0.34045 0.34109 0.34151 0.34185 0.34247 0.34282 0.34366 0.34381 0.34600 0.34705 0.34767 0.36218 0.38956 0.40205 0.41740 0.43686 0.44823 0.45739 0.45817 0.46876 0.52456 0.56417 0.60748 0.87365 1.03353 RFO step: Lambda=-1.51802477D-08. 1 2 0.00129791 0.00000080 0.00000048 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 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 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 2.62189 1.89002 2.39799 2.38381 2.86593 2.93436 2.93440 2.09442 2.69778 2.77811 2.67751 2.63716 2.79038 2.78561 2.82081 2.67323 2.58740 2.08760 2.07598 2.94018 2.08838 2.08927 2.09242 2.09183 2.08658 2.08936 2.66832 2.06525 2.66639 2.06915 2.67567 2.06955 2.06893 1.91054 1.93238 1.92489 1.89028 1.93190 1.89237 1.89074 2.08592 2.08607 2.11119 2.14738 2.08419 2.04806 2.10178 2.09254 2.08881 1.98676 2.12975 2.16610 2.17039 2.00209 2.10627 2.21721 1.99796 2.06655 2.13312 2.08201 2.06805 2.13462 2.09145 2.05711 1.94365 1.92974 1.93512 1.88696 1.88797 1.87825 1.93518 1.93984 1.92889 1.88538 1.88149 1.89119 2.09569 2.07799 2.10950 2.10046 2.06141 2.12130 2.10182 2.08846 2.09291 2.08979 2.09689 2.09651 3.01041 -0.09606 -2.11963 1.12274 2.01931 -1.02150 -0.04700 -3.08781 1.05258 -3.13234 -1.05059 -3.09044 -0.99218 1.08958 -1.01879 1.07947 -3.12196 1.06860 -1.02878 -3.12929 -1.07593 3.10988 1.00938 3.13463 1.03725 -1.06326 0.02026 -3.13354 -3.12567 0.00372 -3.08125 0.02439 0.06475 -3.11280 -0.00289 3.13951 3.13430 -0.00648 -0.02592 -3.12871 3.02274 -0.08005 -0.68531 2.51590 2.54742 -0.53456 -3.05525 0.08817 -0.00136 -3.14112 3.13717 -0.00765 0.00775 -3.13707 -0.00129 -3.13828 3.12819 -0.00880 -3.13781 -0.05790 -0.10269 2.97722 -0.04731 3.09742 3.09251 -0.04594 -0.00037 -3.14094 3.14040 -0.00017 -0.00198 -3.14123 3.13485 -0.00440 0.00282 -3.14111 -3.13980 -0.00055 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00004 0.00005 -0.00002 0.00003 0.00006 0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00010 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00008 0.00000 0.00000 0.00003 -0.00003 -0.00006 0.00000 0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00022 0.00021 -0.00098 -0.00095 -0.00098 -0.00095 -0.00090 -0.00086 0.00010 0.00007 0.00010 0.00004 0.00001 0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00009 -0.00008 -0.00007 0.00000 -0.00005 -0.00004 -0.00009 -0.00026 -0.00025 -0.00022 -0.00021 0.00010 0.00005 0.00006 0.00001 0.00005 0.00005 0.00008 0.00008 -0.00033 -0.00033 -0.00036 -0.00036 0.00028 0.00031 0.00031 0.00034 0.00032 0.00037 0.00038 0.00043 0.00004 0.00003 -0.00001 -0.00003 0.00019 0.00019 0.00016 0.00015 -0.00045 -0.00050 -0.00048 -0.00053 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 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0.00029 0.00039 -0.00185 -0.00151 -0.00185 -0.00152 -0.00172 -0.00139 0.00008 0.00004 0.00007 0.00002 -0.00003 0.00001 -0.00001 -0.00005 -0.00002 -0.00007 -0.00003 -0.00003 -0.00014 -0.00010 -0.00010 -0.00017 -0.00013 -0.00013 0.00004 0.00007 -0.00003 0.00000 -0.00009 -0.00019 -0.00002 -0.00012 0.00000 0.00001 -0.00007 -0.00005 0.00000 0.00010 -0.00015 -0.00005 -0.00041 -0.00033 -0.00026 -0.00018 0.00046 0.00039 0.00031 0.00025 0.00031 0.00030 0.00028 0.00028 -0.00001 -0.00002 0.00001 0.00001 0.00047 0.00039 0.00013 0.00004 -0.00059 -0.00058 -0.00053 -0.00052 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 2.62186 1.89002 2.39794 2.38380 2.86592 2.93426 2.93449 2.09440 2.69780 2.77817 2.67750 2.63718 2.79043 2.78559 2.82087 2.67323 2.58742 2.08759 2.07598 2.94021 2.08840 2.08927 2.09242 2.09183 2.08659 2.08938 2.66833 2.06525 2.66639 2.06915 2.67567 2.06955 2.06893 1.91047 1.93249 1.92477 1.89028 1.93191 1.89241 1.89069 2.08592 2.08609 2.11116 2.14733 2.08418 2.04811 2.10175 2.09252 2.08885 1.98670 2.12980 2.16611 2.17037 2.00219 2.10616 2.21708 1.99797 2.06666 2.13312 2.08200 2.06806 2.13460 2.09147 2.05711 1.94366 1.92974 1.93515 1.88692 1.88795 1.87826 1.93520 1.93982 1.92891 1.88535 1.88150 1.89118 2.09568 2.07800 2.10951 2.10046 2.06140 2.12132 2.10181 2.08847 2.09290 2.08980 2.09688 2.09650 3.01070 -0.09568 -2.12148 1.12123 2.01746 -1.02302 -0.04872 -3.08920 1.05266 -3.13231 -1.05052 -3.09042 -0.99220 1.08959 -1.01880 1.07941 -3.12198 1.06853 -1.02882 -3.12932 -1.07607 3.10977 1.00927 3.13445 1.03711 -1.06339 0.02030 -3.13347 -3.12570 0.00372 -3.08134 0.02420 0.06472 -3.11292 -0.00289 3.13953 3.13424 -0.00654 -0.02592 -3.12861 3.02259 -0.08010 -0.68572 2.51557 2.54716 -0.53474 -3.05479 0.08856 -0.00104 -3.14087 3.13748 -0.00735 0.00804 -3.13679 -0.00130 -3.13829 3.12820 -0.00879 -3.13734 -0.05751 -0.10256 2.97726 -0.04790 3.09685 3.09198 -0.04646 -0.00036 -3.14092 3.14040 -0.00016 -0.00195 -3.14120 3.13488 -0.00437 0.00280 -3.14114 -3.13983 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.004961 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.225159e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 8 32 11 12 9 13 14 19 7 8 15 8 10 11 12 16 10 20 21 12 22 23 24 25 26 27 17 28 18 29 18 30 31 1.3874 1.0002 1.269 1.2615 1.5166 1.5528 1.5528 1.1083 1.4276 1.4701 1.4169 1.3955 1.4766 1.4741 1.4927 1.4146 1.3692 1.1047 1.0986 1.5559 1.1051 1.1056 1.1073 1.107 1.1042 1.1056 1.412 1.0929 1.411 1.0949 1.4159 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 9 9 13 13 14 7 7 8 8 8 10 5 5 12 1 1 5 4 4 10 6 6 9 2 2 6 3 3 7 4 4 4 22 22 23 4 4 4 25 25 26 5 5 17 7 7 18 15 15 18 16 16 17 1 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 13 14 19 14 19 19 8 15 15 10 11 11 12 16 16 5 6 6 10 20 20 9 21 21 6 12 12 7 11 11 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 109.4661 110.7171 110.2881 108.3053 110.6896 108.4246 108.3314 119.5144 119.5229 120.9622 123.0358 119.4154 117.3454 120.4228 119.8935 119.68 113.8329 122.0256 124.1084 124.3543 114.7116 120.6803 127.0365 114.4749 118.4045 122.2188 119.2905 118.4905 122.3049 119.8313 117.8636 111.3628 110.5657 110.8742 108.115 108.1726 107.6157 110.8776 111.1444 110.5172 108.0242 107.8017 108.3572 120.0743 119.0602 120.8655 120.3476 118.1102 121.5417 120.4252 119.6601 119.9147 119.7361 120.1427 120.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 13 13 14 14 19 19 9 9 9 14 14 14 19 19 19 9 9 9 13 13 13 19 19 19 8 8 15 15 7 7 15 15 7 7 8 8 10 10 11 11 8 8 11 11 8 8 10 10 5 5 16 16 5 5 12 12 4 4 20 20 2 2 6 6 5 5 28 28 7 7 29 29 15 15 30 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 5 6 10 20 10 20 10 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 16 12 16 1 6 1 6 17 28 17 28 1 5 1 5 9 21 9 21 2 12 2 12 3 11 3 11 18 29 18 29 6 21 6 21 3 7 3 7 18 30 18 30 17 31 17 31 16 31 16 172.484 -5.5039 -121.4459 64.3285 115.6982 -58.5275 -2.6927 -176.9184 60.3083 -179.4701 -60.1943 -177.0691 -56.8475 62.4283 -58.3726 61.849 -178.8752 61.226 -58.945 -179.295 -61.646 178.1829 57.833 179.601 59.4299 -60.92 1.1607 -179.5385 -179.0879 0.2129 -176.5424 1.3972 3.7099 -178.3505 -0.1654 179.8808 179.5823 -0.3715 -1.485 -179.2619 173.1901 -4.5868 -39.2652 144.1502 145.9565 -30.6281 -175.0529 5.0517 -0.0777 -179.9731 179.7466 -0.4384 0.4443 -179.7407 -0.0738 -179.8101 179.2323 -0.504 -179.7833 -3.3174 -5.8838 170.5822 -2.7109 177.4693 177.1876 -2.6322 -0.0214 -179.9625 179.9316 -0.0096 -0.1133 -179.9793 179.6138 -0.2522 0.1617 -179.9723 -179.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753756 0.000000 5.301571 2.876796 0.000000 4.397453 5.125868 7.092755 0.000000 2.338225 4.038954 3.589042 6.057971 0.000000 2.418040 2.386026 3.593568 3.888594 2.510200 0.000000 3.631901 3.592373 2.382647 6.772917 1.411249 2.927905 0.000000 1.357433 3.538059 3.995229 4.582550 1.479963 1.365138 2.485929 0.000000 2.993144 4.175678 5.849400 1.508556 4.557411 2.494771 5.311302 3.084131 0.000000 3.019153 2.843240 4.717699 2.508243 3.888470 1.460053 4.383553 2.523588 1.339582 0.000000 3.737870 1.204180 2.416086 4.959082 2.898123 1.481848 2.565267 2.448499 3.741402 2.478552 0.000000 4.187630 2.400293 1.203137 6.296038 2.509525 2.559821 1.492998 2.855085 4.963710 3.840865 1.556850 0.000000 4.747264 6.177688 8.245782 1.534879 6.689458 4.790118 7.595359 5.232270 2.489426 3.537437 5.984916 7.326095 0.000000 5.164132 6.050121 7.661742 1.534254 6.844589 4.794730 7.520569 5.417163 2.489193 3.542162 5.820110 7.000792 2.532664 0.000000 2.709009 5.390483 4.779630 6.960464 1.398736 3.765219 2.431664 2.512915 5.480830 5.026915 4.279196 3.794074 7.378542 7.730076 0.000000 4.763033 4.717395 2.914541 8.163203 2.432340 4.320979 1.396261 3.773041 6.692829 5.777479 3.830461 2.507372 8.951741 8.887876 2.807189 0.000000 4.106405 6.191208 5.059859 8.321781 2.421958 4.925260 2.796837 3.790698 6.830242 6.279170 5.133544 4.289695 8.771028 9.070054 1.401155 2.424264 0.000000 4.950652 5.913252 4.298962 8.850158 2.800925 5.148844 2.421029 4.280503 7.349348 6.594113 4.955877 3.792567 9.472753 9.584644 2.426599 1.401613 1.396004 0.000000 5.095279 4.777230 7.037974 1.121135 6.464388 4.083533 7.002256 5.029434 2.161893 2.623702 4.878472 6.329108 2.164709 2.164041 7.492555 8.395664 8.809494 9.207150 0.000000 2.387078 4.875523 6.125162 2.198459 4.314215 2.797260 5.268003 2.893748 1.096138 2.138217 4.207680 5.187671 2.807166 2.790273 5.029134 6.590095 6.404840 7.075552 3.111461 0.000000 4.061584 2.423188 4.812192 2.747377 4.640247 2.150034 4.894686 3.414061 2.123754 1.101391 2.563947 4.085100 3.828601 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0.91082 0.79160 -0.08741 -0.19774 0.21943 1.17441 0.81365 0.77351 0.36469 0.92247 0.83018 0.79066 0.07986 0.03287 0.18388 1.17441 0.81398 0.75158 0.49768 0.92161 0.86833 0.81040 0.00480 0.06865 0.18055 1.17436 0.81392 0.75198 0.52064 0.90357 0.91444 0.81135 0.06786 0.16474 0.19230 1.17450 0.81369 0.78457 0.40745 0.89577 0.86643 0.75653 0.17488 0.14530 0.12525 1.17452 0.81362 0.78782 0.40708 0.89618 0.88523 0.72806 0.20497 0.09560 0.15034 1.17424 0.81431 0.72775 0.68162 0.91768 0.88698 0.91287 0.22130 0.16026 0.20871 1.17424 0.81431 0.72778 0.68021 0.91590 0.92708 0.87541 0.22046 0.23124 0.13884 1.17434 0.81399 0.75294 0.55094 0.93525 0.94698 0.74720 0.05258 0.16919 0.22656 1.17437 0.81395 0.75576 0.55293 0.93031 0.95536 0.73423 0.08499 0.15500 0.21455 1.17440 0.81409 0.75770 0.52646 0.92873 0.94606 0.74036 0.00425 0.10088 0.23271 1.17439 0.81411 0.75666 0.52558 0.95114 0.91852 0.75021 0.15115 -0.04940 0.23658 0.51074 0.27213 0.52918 0.32438 0.50776 0.20939 0.51412 0.25280 0.51421 0.25856 0.51522 0.27962 0.51491 0.27850 0.51353 0.25087 0.51457 0.25916 0.51189 0.20478 0.51207 0.20922 0.51716 0.24182 0.51697 0.24118 0.46145 0.19566 -1.3789 5.4408 0.4340 5.6295 -81.2540 -115.7424 -109.8734 4.8467 -2.2405 -0.8075 21.0359 -13.4525 -7.5835 4.8467 -2.2405 -0.8075 68.2564 44.0886 -0.9974 11.5243 18.2919 -3.5409 8.6957 -5.3717 4.4593 3.5300 -5221.0000 -1532.8207 -334.3941 109.1208 25.5798 110.9279 -42.8543 5.1292 -38.1315 -1167.6082 -1084.2837 -319.3596 17.0887 -23.6840 -4.4299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827086 0.000000 5.550373 2.804722 0.000000 4.369261 5.069897 7.441603 0.000000 2.394704 4.214281 3.691621 6.097116 0.000000 2.434347 2.403695 3.747026 3.950699 2.531724 0.000000 3.711703 3.761157 2.414972 6.859288 1.427601 2.957388 0.000000 1.387444 3.643306 4.168892 4.638730 1.470115 1.395528 2.503425 0.000000 3.026643 4.096063 6.160956 1.516587 4.600178 2.547656 5.383602 3.155899 0.000000 2.937089 2.838912 4.960079 2.553095 3.895806 1.476604 4.433719 2.524802 1.369193 0.000000 3.766227 1.268959 2.442272 5.015947 2.946343 1.474080 2.611483 2.478118 3.761862 2.520508 0.000000 4.289043 2.441898 1.261458 6.457017 2.534641 2.604174 1.492710 2.907843 5.096628 3.944070 1.555879 0.000000 4.593131 6.352670 8.573339 1.552795 6.702883 4.897278 7.676093 5.256751 2.525342 3.627313 6.142311 7.494788 0.000000 5.393378 5.709490 8.078418 1.552818 6.968621 4.855530 7.648692 5.584322 2.518813 3.580854 5.769502 7.180337 2.554643 0.000000 2.761386 5.630513 4.870385 6.977314 1.416878 3.808923 2.457455 2.512378 5.512171 5.036061 4.362637 3.828119 7.348014 7.851622 0.000000 4.853998 4.948983 2.871949 8.257812 2.460116 4.371620 1.414613 3.800047 6.770346 5.848085 3.913029 2.514052 9.037493 9.014744 2.830838 0.000000 4.173142 6.475492 5.102242 8.352883 2.450812 4.981612 2.828027 3.802900 6.869770 6.311923 5.238184 4.320625 8.759151 9.184192 1.412016 2.444902 0.000000 5.042391 6.195580 4.281946 8.921779 2.839081 5.212375 2.451320 4.309085 7.415032 6.657381 5.062453 3.813153 9.520472 9.707292 2.454280 1.410992 1.415902 0.000000 4.934295 4.788641 7.367102 1.108318 6.459129 4.115344 7.071502 5.016345 2.141088 2.638990 4.964476 6.485065 2.174259 2.173057 7.460360 8.485972 8.808245 9.265134 0.000000 2.657984 4.699306 6.398003 2.218381 4.373762 2.833588 5.310683 3.027372 1.104709 2.153748 4.146948 5.270549 2.871072 2.817214 5.091957 6.623251 6.447465 7.112953 3.104163 0.000000 3.903477 2.550958 5.058032 2.763145 4.656311 2.175154 4.977644 3.393280 2.124277 1.098564 2.695776 4.222920 3.916683 3.805909 5.877151 6.373977 7.092497 7.308609 2.384540 3.110791 0.000000 4.309146 6.314523 8.435626 2.209677 6.447663 4.776266 7.453203 5.035968 2.799018 3.609734 6.038621 7.336219 1.105122 3.525005 7.044077 8.791203 8.445973 9.232721 2.519113 3.244141 3.838268 0.000000 5.696934 7.140783 9.504159 2.199919 7.792520 5.894975 8.730206 6.338723 3.486996 4.545616 7.062402 8.470851 1.105594 2.781392 8.452981 10.104283 9.864168 10.616347 2.530001 3.877008 4.663569 1.789810 0.000000 4.405903 6.856398 8.861837 2.205101 6.638349 5.137217 7.729166 5.258784 2.791600 4.052985 6.485800 7.723744 1.107262 2.831805 7.115724 9.035926 8.517112 9.387052 3.103294 2.690792 4.583447 1.791813 1.785866 0.000000 5.272339 6.250179 8.375644 2.204930 6.926941 5.105310 7.711698 5.608030 2.791665 4.017461 6.129744 7.417609 2.825322 1.106950 7.663830 9.023371 8.980329 9.594594 3.102238 2.638217 4.491812 3.851666 3.147541 2.652100 0.000000 5.666498 5.145154 7.538702 2.206217 6.897915 4.688922 7.389138 5.592959 2.776341 3.518408 5.358676 6.761540 3.522759 1.104169 7.904672 8.735015 9.170704 9.543706 2.520700 3.145375 3.636550 4.383244 3.796090 3.850316 1.789109 0.000000 6.361752 6.566673 9.053818 2.199359 8.021511 5.856812 8.703383 6.612154 3.481913 4.504291 6.734699 8.188831 2.788485 1.105644 8.895467 10.081489 10.244420 10.783463 2.521761 3.841132 4.563161 3.797825 2.557551 3.169175 1.787774 1.791816 0.000000 2.388988 6.217871 5.824417 6.729738 2.169382 4.115046 3.443553 2.721249 5.346607 5.111148 4.966882 4.701359 6.888230 7.628770 1.092883 3.923679 2.184388 3.449056 7.312007 4.815341 6.028800 6.564210 7.983873 6.543511 7.356249 7.827523 8.633760 0.000000 5.819707 5.068425 2.530193 8.922920 3.440269 4.995109 2.158621 4.660661 7.468711 6.449583 4.234139 2.690110 9.811677 9.628499 3.925447 1.094946 3.448467 2.192304 9.064783 7.404460 6.848653 9.585787 10.852292 9.878165 9.700409 9.246306 10.683339 5.018185 0.000000 4.808340 7.549061 6.176752 9.103089 3.440880 5.944413 3.923188 4.683143 7.651333 7.207794 6.302346 5.415771 9.376133 9.932656 2.173393 3.437160 1.095160 2.179631 9.620866 7.144518 8.030198 9.041091 10.476781 9.044080 9.651262 9.991315 10.979731 2.514674 4.357680 0.000000 6.108736 7.118497 4.948217 10.013339 3.933905 6.284112 3.443337 5.403911 8.504930 7.737897 6.040674 4.689987 10.609717 10.777470 3.445253 2.177384 2.181575 1.094829 10.352454 8.187206 8.365159 10.314174 11.706952 10.459246 10.646908 10.591292 11.858463 4.354198 2.533592 2.511487 0.000000 1.000158 4.802429 6.009980 3.468346 3.251178 2.474562 4.450321 1.962190 2.262217 2.429358 3.930372 4.767731 3.608076 4.599386 3.754998 5.691320 5.165598 5.989925 4.048047 2.034842 3.365745 3.318074 4.709358 3.495300 4.553041 4.983529 5.507840 3.354452 6.599338 5.800237 7.066636 0.000000 0.7807179 0.2289539 0.1833986 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= 201 201 201 201 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8178 LenP2D= 26711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.66D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.211376287509 -804.321681914133 -0.110305626624 -804.418466105232 -0.096784191099 -802.809787445280 1.608678659952 -804.377875236271 -1.568087790991 -804.511902738539 -0.134027502269 -804.545869849708 -0.033967111169 -804.583522391796 -0.037652542088 -804.584146143922 -0.000623752126 -804.584485807334 -0.000339663412 -804.584497860438 -0.000012053103 -804.584501120982 -0.000003260544 -804.584360634079 0.000140486903 -804.584360796473 -0.000000162394 -804.584360767321 0.000000029152 -804.584360997028 -0.000000229707 -804.584361014498 -0.000000017470 -804.584361015284 -0.000000000786 -804.584361015410 -0.000000000126 -804.584361015432 -0.000000000022 -804.584361015 20 8.016497064862e+02 -4.327733157451e+03 1.495628413490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42484687e-01 2.14055728e+00 1.70747071e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032549984 0.021577461 0.001874982 -0.034100437 -0.069480043 -0.043196890 0.032994037 -0.071781661 0.029906296 -0.000811917 -0.004057420 -0.002064092 -0.013222203 -0.006381386 -0.004060814 -0.011756188 -0.022468026 -0.003413518 -0.001799460 -0.007586607 0.000999800 0.026607578 0.005727241 0.005339179 -0.025793660 0.004684862 -0.001548811 0.020719558 -0.010608175 -0.010197715 0.038083937 0.065468653 0.040447258 -0.030776388 0.067866936 -0.030000493 -0.003866348 0.000089814 -0.005444073 -0.003411110 -0.004680360 0.003657558 -0.003913169 0.012419285 0.000321635 0.009090900 -0.007220591 0.002029867 0.001241143 0.011352375 -0.000134326 0.013132006 -0.004342266 0.000405291 0.004595282 0.006330040 0.003736740 -0.004066120 0.001501734 0.008292080 -0.001676845 0.002095105 0.002796995 0.002884342 0.000319260 -0.005428895 -0.006704187 -0.001073454 -0.000224641 0.001773206 0.006439472 0.005112596 0.001689634 0.007335505 0.002884913 0.002382238 -0.004270316 0.002593009 -0.006915360 -0.000674860 -0.001087812 -0.000512945 -0.000713992 0.000348795 -0.000731401 -0.001422768 0.000083794 0.001480727 0.002483719 -0.000055423 0.003170635 0.000355220 -0.000171001 0.022762499 0.000715245 -0.003802281 0.071781661 0.019141874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.609497656040 -804.609513334913 -0.000015678873 -804.609512811424 0.000000523489 -804.609513386274 -0.000000574850 -804.609513431787 -0.000000045513 -804.609513436876 -0.000000005090 -804.609513438136 -0.000000001259 -804.609513438171 -0.000000000035 -804.609513438178 -0.000000000007 -804.609513438 9 8.006578019612e+02 -4.295872408882e+03 1.480361760144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85943 0.94836 0.89964 1.07703 1.12145 1.25955 0.26517 0.35162 0.48138 1.13257 0.85909 0.98225 0.86471 1.28612 1.12214 0.94211 0.37983 0.24524 0.33910 1.13258 0.85907 0.98369 0.86544 1.27426 1.14815 0.92681 0.36348 0.25524 0.32991 1.17433 0.81414 0.72607 0.58660 0.85050 0.88822 0.87817 0.06986 0.08916 0.07726 1.17432 0.81376 0.75328 0.46187 0.89510 0.93716 0.78552 -0.18433 -0.17628 0.21904 1.17426 0.81390 0.74171 0.44809 0.90549 0.89563 0.83436 -0.06336 -0.20384 0.27362 1.17433 0.81376 0.75052 0.48794 0.92398 0.90250 0.78911 -0.10709 -0.26507 0.22457 1.17448 0.81367 0.77272 0.40235 0.91319 0.82454 0.77350 0.04201 0.05656 0.19052 1.17448 0.81401 0.75402 0.50250 0.91000 0.85452 0.80808 0.01855 0.16844 0.21085 1.17439 0.81398 0.75125 0.54227 0.89633 0.88845 0.82137 0.07692 0.16188 0.20160 1.17457 0.81369 0.78142 0.42757 0.90152 0.87701 0.70576 0.20923 0.10462 0.17994 1.17460 0.81362 0.78640 0.43434 0.90945 0.88306 0.67819 0.27398 0.07267 0.17976 1.17428 0.81433 0.72638 0.69265 0.91179 0.87365 0.91078 0.22091 0.15479 0.21688 1.17428 0.81433 0.72642 0.69162 0.90597 0.92228 0.86952 0.20698 0.23245 0.14244 1.17437 0.81399 0.75378 0.56226 0.92982 0.94147 0.74222 0.06518 0.16687 0.22665 1.17440 0.81396 0.75674 0.56980 0.92250 0.95817 0.72421 0.08841 0.15406 0.20835 1.17443 0.81410 0.75825 0.53839 0.92025 0.94199 0.73413 0.00448 0.10239 0.23272 1.17442 0.81413 0.75626 0.54145 0.94608 0.91182 0.74499 0.14874 -0.04362 0.23710 0.51592 0.26385 0.51488 0.21387 0.50898 0.22365 0.51103 0.26497 0.51023 0.26651 0.51018 0.28358 0.50997 0.28502 0.51017 0.25386 0.51041 0.27027 0.51159 0.20111 0.50937 0.19992 0.51480 0.24517 0.51450 0.24299 0.46604 0.15999 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.395917 -0.153169 -0.138635 -0.154317 0.320569 0.180146 0.305438 0.036456 -0.215455 -0.328440 -0.175316 -0.206082 -0.696437 -0.686291 -0.376614 -0.370609 -0.221143 -0.231363 0.220231 0.271254 0.267362 0.224004 0.223269 0.206243 0.205000 0.235969 0.219319 0.287308 0.290705 0.240032 0.242511 0.373977 0.00000 -4.33073262e-01 2.48848821e+00 7.75743682e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1008 6.3251 0.0197 6.4202 -81.2255 -120.8831 -106.5141 6.3187 1.6712 0.3160 21.6487 -18.0088 -3.6399 6.3187 1.6712 0.3160 62.0900 66.5395 -4.2915 12.9031 31.2105 3.4978 6.9518 -11.0806 2.4391 -0.0835 -5327.1928 -1730.6224 -265.6014 144.2020 74.5672 143.3074 6.0746 20.2448 10.7007 -1241.1767 -1090.6865 -302.8461 19.3019 6.3547 -6.6647 0 -804.6095134 8.096E-9 1.239E-5 16.095307,-13.3891283,-2.7061786,4.6977824,1.242481,0.2349392 C01 [X(C15H14O3)] -0.4330733 2.4884882 0.0077574 @ 0.000015164 -0.000005216 -0.000009055 0.000029334 0.000043800 -0.000002331 -0.000002153 0.000011261 0.000002203 0.000005323 0.000003297 -0.000027891 0.000018254 0.000011538 0.000002184 -0.000011040 -0.000025075 0.000006122 0.000019378 0.000001408 0.000005711 -0.000028764 0.000024813 -0.000004194 -0.000028046 0.000028444 0.000010303 -0.000005062 -0.000017148 -0.000004805 -0.000036936 -0.000033552 0.000001832 0.000007243 -0.000026737 -0.000001598 0.000004213 -0.000018751 0.000020916 -0.000003277 0.000001563 -0.000002290 -0.000013459 0.000001494 0.000002891 0.000006437 0.000007061 0.000004464 -0.000000690 0.000007077 0.000002197 -0.000004667 -0.000001100 0.000002570 0.000004282 0.000003423 -0.000000099 0.000012089 -0.000002091 -0.000006880 0.000010899 -0.000004105 -0.000000652 0.000001983 0.000000548 -0.000011723 -0.000003945 -0.000002943 -0.000006525 -0.000000830 0.000001458 -0.000003888 0.000000018 -0.000003008 0.000002012 0.000002779 -0.000007877 0.000001503 -0.000006066 -0.000004269 -0.000001711 -0.000002229 0.000002134 -0.000000845 -0.000001607 0.000001192 0.000002505 0.000000180 0.000002709 0.000004245 0.000002279 0.000003668 0.000003865 0.000008915 -0.000005016 0.000008965 228.1586999999999 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260639 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16636.inp" -scrdir="/scratch/" chk=000260639-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 000260639 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000115 0.000021 0.057959 0.020755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.2432960268 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827087 0.000000 5.550373 2.804722 0.000000 4.369261 5.069897 7.441602 0.000000 2.394704 4.214281 3.691621 6.097116 0.000000 2.434347 2.403695 3.747026 3.950699 2.531725 0.000000 3.711703 3.761157 2.414972 6.859288 1.427602 2.957388 0.000000 1.387445 3.643306 4.168892 4.638729 1.470115 1.395527 2.503425 0.000000 3.026644 4.096064 6.160956 1.516586 4.600179 2.547656 5.383603 3.155900 0.000000 2.937089 2.838913 4.960079 2.553095 3.895806 1.476605 4.433719 2.524802 1.369193 0.000000 3.766227 1.268959 2.442272 5.015947 2.946344 1.474080 2.611483 2.478117 3.761863 2.520508 0.000000 4.289043 2.441898 1.261458 6.457017 2.534641 2.604174 1.492710 2.907843 5.096628 3.944070 1.555879 0.000000 4.593131 6.352671 8.573339 1.552795 6.702882 4.897278 7.676093 5.256751 2.525342 3.627312 6.142311 7.494787 0.000000 5.393379 5.709491 8.078419 1.552818 6.968621 4.855531 7.648692 5.584323 2.518813 3.580854 5.769503 7.180337 2.554643 0.000000 2.761386 5.630513 4.870386 6.977314 1.416878 3.808923 2.457455 2.512379 5.512172 5.036061 4.362637 3.828119 7.348014 7.851622 0.000000 4.853997 4.948983 2.871949 8.257811 2.460116 4.371619 1.414612 3.800046 6.770346 5.848085 3.913029 2.514051 9.037492 9.014744 2.830838 0.000000 4.173142 6.475493 5.102243 8.352883 2.450811 4.981612 2.828028 3.802901 6.869770 6.311924 5.238185 4.320625 8.759151 9.184193 1.412016 2.444902 0.000000 5.042391 6.195580 4.281947 8.921779 2.839081 5.212375 2.451320 4.309085 7.415032 6.657382 5.062453 3.813153 9.520472 9.707293 2.454280 1.410993 1.415902 0.000000 4.934296 4.788641 7.367101 1.108318 6.459129 4.115344 7.071502 5.016345 2.141087 2.638989 4.964476 6.485065 2.174260 2.173057 7.460360 8.485971 8.808245 9.265134 0.000000 2.657985 4.699306 6.398003 2.218380 4.373762 2.833588 5.310683 3.027373 1.104709 2.153747 4.146948 5.270549 2.871071 2.817214 5.091958 6.623251 6.447466 7.112954 3.104162 0.000000 3.903477 2.550959 5.058032 2.763145 4.656311 2.175154 4.977644 3.393280 2.124278 1.098564 2.695776 4.222920 3.916683 3.805910 5.877151 6.373977 7.092497 7.308609 2.384540 3.110790 0.000000 4.309147 6.314524 8.435626 2.209677 6.447663 4.776267 7.453204 5.035968 2.799018 3.609734 6.038622 7.336219 1.105122 3.525005 7.044078 8.791203 8.445974 9.232722 2.519114 3.244141 3.838268 0.000000 5.696935 7.140784 9.504159 2.199920 7.792521 5.894976 8.730206 6.338723 3.486996 4.545616 7.062402 8.470852 1.105595 2.781392 8.452981 10.104283 9.864169 10.616348 2.530002 3.877008 4.663569 1.789810 0.000000 4.405904 6.856399 8.861837 2.205101 6.638350 5.137218 7.729167 5.258784 2.791600 4.052984 6.485800 7.723744 1.107261 2.831805 7.115725 9.035926 8.517113 9.387053 3.103294 2.690792 4.583448 1.791813 1.785866 0.000000 5.272339 6.250179 8.375644 2.204930 6.926941 5.105310 7.711699 5.608030 2.791665 4.017461 6.129745 7.417609 2.825322 1.106950 7.663830 9.023371 8.980329 9.594594 3.102238 2.638217 4.491812 3.851666 3.147542 2.652100 0.000000 5.666499 5.145153 7.538702 2.206217 6.897915 4.688922 7.389138 5.592958 2.776340 3.518408 5.358676 6.761540 3.522759 1.104169 7.904672 8.735015 9.170705 9.543707 2.520699 3.145374 3.636549 4.383244 3.796091 3.850316 1.789109 0.000000 6.361753 6.566673 9.053818 2.199359 8.021512 5.856812 8.703384 6.612154 3.481912 4.504291 6.734699 8.188831 2.788485 1.105644 8.895468 10.081488 10.244421 10.783464 2.521761 3.841131 4.563161 3.797826 2.557551 3.169175 1.787774 1.791816 0.000000 2.388987 6.217871 5.824418 6.729737 2.169382 4.115045 3.443553 2.721249 5.346607 5.111148 4.966882 4.701359 6.888229 7.628769 1.092883 3.923679 2.184389 3.449057 7.312007 4.815341 6.028799 6.564210 7.983873 6.543512 7.356248 7.827522 8.633760 0.000000 5.819707 5.068425 2.530194 8.922920 3.440269 4.995109 2.158621 4.660660 7.468711 6.449584 4.234139 2.690110 9.811677 9.628499 3.925447 1.094945 3.448467 2.192304 9.064782 7.404460 6.848653 9.585788 10.852293 9.878165 9.700409 9.246306 10.683340 5.018185 0.000000 4.808339 7.549061 6.176752 9.103088 3.440880 5.944413 3.923187 4.683143 7.651334 7.207794 6.302346 5.415771 9.376133 9.932657 2.173392 3.437160 1.095160 2.179631 9.620866 7.144519 8.030198 9.041091 10.476782 9.044081 9.651262 9.991315 10.979732 2.514675 4.357679 0.000000 6.108735 7.118497 4.948218 10.013338 3.933904 6.284111 3.443337 5.403910 8.504930 7.737897 6.040674 4.689987 10.609716 10.777470 3.445252 2.177385 2.181574 1.094828 10.352454 8.187206 8.365159 10.314174 11.706952 10.459246 10.646908 10.591291 11.858463 4.354198 2.533592 2.511486 0.000000 1.000158 4.802430 6.009980 3.468346 3.251178 2.474562 4.450321 1.962190 2.262217 2.429358 3.930372 4.767730 3.608076 4.599387 3.754998 5.691319 5.165598 5.989925 4.048047 2.034843 3.365745 3.318074 4.709359 3.495300 4.553042 4.983530 5.507840 3.354451 6.599338 5.800236 7.066635 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:13,14,17,18,15,16,9,10,4,5,7,6,8,12,11,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1CC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s4;s6s9;s2s6;s3s7s11;s4;s4;s5;s7;s15;s16s17;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7807178 0.2289538 0.1833985 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= 9316 NPrTT= 48006 LenC2= 8178 LenP2D= 26711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.66D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.239835224151 -804.260427601672 -0.020592377521 -803.945410354370 0.315017247301 -804.288916878370 -0.343506524000 -804.550232678160 -0.261315799790 -804.588185690024 -0.037953011865 -804.605864253863 -0.017678563839 -804.608766077512 -0.002901823649 -804.609320540869 -0.000554463357 -804.609449712877 -0.000129172008 -804.609458664002 -0.000008951126 -804.609461131951 -0.000002467949 -804.609525409229 -0.000064277278 -804.609524057071 0.000001352158 -804.609525786960 -0.000001729888 -804.609525746353 0.000000040606 -804.609525845244 -0.000000098891 -804.609525848013 -0.000000002768 -804.609525848257 -0.000000000244 -804.609525848303 -0.000000000046 -804.609525848312 -0.000000000009 -804.609525848 21 8.006577384026e+02 -4.295872182520e+03 1.480361622243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 8.35D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 3.11D+02 2.67D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.11D+00 7.97D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 6.26D-04 2.63D-03. 69 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.48D-07 3.42D-05. 15 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.00D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 4.12D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.557 16.971 201.026 -4.992 -3.455 89.445 497.601 67.366 556.398 -13.913 -19.489 142.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.200S 2018-02-19T12:08:02.000+01:00 -18.82661 -18.77387 -18.76070 -10.00993 -10.00199 -9.99341 -9.95269 -9.94201 -9.93695 -9.93639 -9.93398 -9.93333 -9.93281 -9.92629 -9.92522 -9.92170 -9.89734 -9.89296 -1.01006 -0.97275 -0.94439 -0.81636 -0.77104 -0.75038 -0.71635 -0.71371 -0.67124 -0.64368 -0.62442 -0.60160 -0.56655 -0.56215 -0.54898 -0.52404 -0.49703 -0.48915 -0.46979 -0.43062 -0.42856 -0.42222 -0.41486 -0.40549 -0.40452 -0.38967 -0.37613 -0.37535 -0.37272 -0.36885 -0.36155 -0.35135 -0.34858 -0.34708 -0.33242 -0.32626 -0.32034 -0.31189 -0.30381 -0.29900 -0.27346 -0.26178 -0.25356 -0.23385 -0.20901 -0.20015 -0.14816 -0.09168 -0.06111 -0.03993 -0.00854 0.03231 0.04237 0.07718 0.08832 0.10039 0.10260 0.10702 0.11169 0.11539 0.11848 0.12960 0.13742 0.14553 0.15019 0.15289 0.16682 0.17016 0.17887 0.18058 0.18209 0.18392 0.18895 0.20349 0.20875 0.21393 0.23499 0.23727 0.24531 0.24902 0.25839 0.26301 0.26606 0.27496 0.28248 0.28602 0.28855 0.29768 0.30464 0.30822 0.32258 0.32744 0.33355 0.33806 0.34031 0.34553 0.34782 0.35396 0.37044 0.37496 0.38323 0.38932 0.39568 0.39725 0.40330 0.40735 0.42040 0.42956 0.43530 0.44689 0.45975 0.46563 0.48655 0.48980 0.49437 0.50741 0.52445 0.52917 0.53392 0.54613 0.57066 0.58076 0.58897 0.59523 0.60831 0.62145 0.62828 0.66865 0.68101 0.70094 0.71305 0.72799 0.74933 0.77479 0.79248 0.81479 0.82757 0.85760 0.86283 0.88126 0.89937 0.92388 0.93947 0.94008 0.95547 0.97000 0.98031 0.98808 1.01199 1.03469 1.05156 1.06924 1.07462 1.08537 1.10171 1.10310 1.12429 1.13205 1.14371 1.15035 1.16079 1.18730 1.23410 1.23862 1.26976 1.31245 1.37017 1.39946 1.46579 1.64418 1.67361 1.74560 22.24831 22.43904 22.47317 22.53481 22.55503 22.55975 22.57701 22.61009 22.62929 22.65522 22.67322 22.67581 22.71842 22.73767 22.76778 41.48691 41.53182 41.55438 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.395904 -0.153164 -0.138635 -0.154341 0.320612 0.180188 0.305374 0.036385 -0.215476 -0.328447 -0.175318 -0.206055 -0.696395 -0.686317 -0.376612 -0.370600 -0.221149 -0.231363 0.220235 0.271270 0.267365 0.223995 0.223261 0.206237 0.205010 0.235979 0.219330 0.287305 0.290700 0.240037 0.242514 0.373981 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 O O O C C C C C C C C C C C C C C C -0.021923 -0.153164 -0.138635 0.065894 0.320612 0.180188 0.305374 0.036385 0.055794 -0.061083 -0.175318 -0.206055 -0.042902 -0.025998 -0.089307 -0.079900 0.018888 0.011151 0.00000 4.86998487e-01 -2.47809949e+00 4.48967821e-02 2.81557115e+02 1.69706677e+01 2.01026077e+02 -4.99208604e+00 -3.45456916e+00 8.94452056e+01 -7.5442 -0.0008 -0.0006 -0.0004 4.8797 11.7168 24.2057 44.0207 53.5298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3598 44.0175 53.5221 62.4954 114.2803 126.7186 142.3419 185.3420 204.0471 214.8661 227.3981 260.4544 288.6366 306.1857 352.0685 353.9906 371.8873 398.5484 403.7349 428.8245 448.7412 464.7513 476.7913 511.7874 567.5037 625.3476 636.0520 662.1672 681.0743 706.7492 731.7060 789.1365 817.5220 851.5805 867.2731 879.5807 917.0708 925.7281 941.0067 948.1390 952.9951 977.8897 990.2713 1001.5310 1010.1107 1039.9894 1083.4679 1101.6848 1134.9513 1162.6111 1175.2988 1181.7829 1206.9022 1219.4882 1253.9985 1279.0752 1292.6476 1295.1048 1301.6560 1349.7899 1375.2928 1391.5034 1395.4898 1398.8113 1437.8928 1466.0152 1466.2758 1478.7744 1483.5830 1487.1386 1535.3500 1567.1710 1576.1953 1595.9053 1614.7409 1637.8229 2970.3518 2975.4285 2990.8524 3040.0500 3064.0618 3072.6027 3077.0768 3086.9014 3110.6693 3139.4400 3153.1851 3167.4484 3182.3440 3382.8084 3.1186 4.2329 11.1738 3.6890 3.8530 3.9239 4.7285 5.5724 1.0313 2.9657 1.5324 3.2863 2.4498 3.3140 4.9085 7.8050 3.6907 4.8121 4.9560 4.3618 3.6596 7.9683 3.2774 5.4641 4.9384 6.9369 1.3156 5.1107 3.6343 6.3069 3.7403 1.4571 2.6595 2.3820 3.7161 2.7535 1.1908 1.8725 1.8177 5.1076 1.4549 1.6778 1.4004 2.0231 1.3686 2.0299 2.6587 2.5260 2.1192 2.4971 1.1223 1.8929 1.6038 2.7147 1.4757 1.6841 2.7667 1.2968 1.3672 1.7517 1.1955 1.5731 7.5470 1.7445 2.4482 1.0509 1.0446 1.0501 2.8804 1.0570 12.8675 7.9141 8.4164 7.3642 7.9894 6.2103 1.0354 1.0358 1.0841 1.0903 1.0994 1.0987 1.1003 1.1000 1.0886 1.0864 1.0912 1.0972 1.0968 1.0645 0.0010 0.0048 0.0189 0.0085 0.0296 0.0371 0.0564 0.1128 0.0253 0.0807 0.0467 0.1313 0.1203 0.1830 0.3585 0.5762 0.3007 0.4503 0.4760 0.4726 0.4342 1.0140 0.4390 0.8432 0.9371 1.5983 0.3136 1.3203 0.9933 1.8561 1.1798 0.5346 1.0473 1.0177 1.6468 1.2551 0.5901 0.9454 0.9483 2.7053 0.7785 0.9453 0.8091 1.1956 0.8227 1.2935 1.8389 1.8064 1.6083 1.9886 0.9134 1.5576 1.3764 2.3786 1.3672 1.6234 2.7238 1.2815 1.3648 1.8804 1.3323 1.7946 8.6592 2.0111 2.9823 1.3307 1.3232 1.3529 3.7353 1.3773 17.8714 11.4521 12.3196 11.0506 12.2735 9.8151 5.3824 5.4030 5.7135 5.9371 6.0815 6.1115 6.1382 6.1759 6.2062 6.3090 6.3920 6.4857 6.5446 7.1774 0.2105 0.9523 0.0308 1.1932 0.9976 1.0945 0.3958 0.0889 0.0065 1.2494 0.8220 1.3257 0.7102 2.3426 10.3019 1.5995 0.3305 1.4681 3.6982 5.2535 9.1342 1.2463 4.4356 5.3164 2.4571 4.6837 43.6469 7.5489 56.7491 3.6162 4.1864 61.5750 11.3689 6.9648 5.4415 0.0702 1.7619 5.3317 35.5102 15.1208 0.2761 9.2790 4.8836 51.0732 0.0215 2.6011 10.3852 2.6852 13.5339 11.0397 2.2026 23.8881 108.4156 27.3639 32.9216 18.8931 70.6788 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