Gaussian 09 GINC-KIMIK2033 CBGUSER 000215217 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:8,9,10,11,12,19,18,17,16,6,15,14,20,13,5,7,3,4,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:42OO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s1s2s7;s1;s14;s14;s15;s16;s17s18;s3s4s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9541.inp" -scrdir="/scratch/" chk=000215217.chk nprocshared=4 mem=7GB #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 000215217 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 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 14 14 15 15 16 16 17 17 18 18 19 13 14 13 20 42 20 6 8 9 10 7 21 22 11 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 16 17 20 18 38 19 39 19 40 41 1.4176 1.3834 1.1982 1.3837 0.9951 1.212 1.5548 1.5481 1.5394 1.5362 1.5427 1.1132 1.109 1.5303 1.5388 1.5388 1.0947 1.094 1.0942 1.095 1.0936 1.0984 1.0955 1.0954 1.0964 1.0959 1.1013 1.0981 1.1024 1.0933 1.0984 1.4079 1.4061 1.412 1.4704 1.3911 1.0889 1.391 1.0957 1.4043 1.0915 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 6 6 6 8 8 9 5 5 5 7 7 21 6 6 6 11 11 12 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 1 1 2 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 42 8 9 10 9 10 10 7 21 22 21 22 22 11 12 13 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 7 7 15 16 16 17 20 20 18 38 38 19 39 39 19 40 40 18 41 41 4 15 15 122.0963 111.8561 106.7433 111.499 112.0769 108.2133 108.6175 109.5416 120.4055 107.8026 107.8238 107.0558 107.4684 105.3399 113.8674 109.2929 110.4337 109.6135 107.241 106.0913 111.1867 111.7145 111.6517 107.1734 107.1516 107.7195 111.2286 111.8132 111.4805 107.4712 107.0211 107.5855 111.6887 111.2754 112.2674 107.161 107.7848 106.3631 110.8988 111.8939 111.7315 107.3996 107.5492 107.1313 111.6077 111.6584 111.657 107.6418 105.8219 108.1752 119.7337 108.0705 132.1914 123.0219 114.9721 121.8022 117.7304 122.7441 119.519 119.0029 119.3171 121.6797 120.9221 118.7047 120.3731 120.3484 119.8779 119.7727 120.1823 120.0232 119.7943 118.0046 110.8036 131.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 42 42 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 21 21 21 22 22 22 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 11 11 12 12 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 38 38 15 15 39 39 16 16 40 40 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 14 14 20 20 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 2 7 15 16 4 15 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 13 11 12 13 11 12 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 17 20 17 20 18 38 18 38 19 39 19 39 3 4 3 4 19 40 19 40 18 41 18 41 17 41 17 41 9.5198 -171.1505 64.9401 -120.1678 -1.689 179.6831 168.0541 44.9872 -68.2852 -73.9572 162.9759 49.7035 49.2526 -73.8143 172.9133 178.0227 58.3385 -62.363 57.8981 -61.7861 177.5124 -60.9458 179.37 58.6685 -172.682 -52.5234 67.9555 -55.5808 64.5778 -174.9433 62.6755 -177.1659 -56.687 49.3084 169.0197 -71.8936 -68.381 51.3303 170.417 173.6144 -66.6744 52.4124 55.8016 178.7436 -64.9099 179.2262 -57.8319 58.5146 -68.0283 54.9137 171.2602 62.5963 -57.2995 -177.4271 -60.1703 179.9339 59.8063 -174.9212 65.183 -54.9446 172.1725 -67.2954 53.9558 -62.3879 58.1442 179.3955 53.0971 173.6292 -65.1195 -56.3736 122.8408 179.0346 -1.751 61.949 -118.8366 175.7343 -3.3288 1.1837 -177.8795 -175.4117 4.4168 -0.4508 179.3776 -1.0754 179.0044 178.0191 -1.9011 -166.5737 15.0357 14.3793 -164.0113 -0.4201 179.9399 179.7557 0.1156 0.2489 -179.8882 -179.8323 0.0306 0.5211 -179.3421 -179.8384 0.2983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12208 LenP2D= 39066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00245 0.00256 0.00263 0.00301 0.00335 0.00362 0.00510 0.01054 0.01686 0.01772 0.01901 0.01962 0.02035 0.02054 0.02094 0.02117 0.02125 0.02146 0.02167 0.03096 0.04260 0.04405 0.04756 0.05036 0.05225 0.05275 0.05313 0.05391 0.05421 0.05451 0.05463 0.05521 0.05553 0.05617 0.05676 0.05719 0.05959 0.06199 0.06786 0.09775 0.09989 0.13465 0.14850 0.14924 0.15330 0.15429 0.15891 0.15967 0.15989 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16013 0.16054 0.16135 0.16212 0.16277 0.16480 0.19135 0.21999 0.22474 0.23307 0.24449 0.24627 0.24975 0.25650 0.25797 0.25838 0.26450 0.28009 0.28122 0.28309 0.28682 0.28913 0.29916 0.30554 0.32319 0.32706 0.33435 0.33518 0.33704 0.33863 0.33926 0.34107 0.34159 0.34186 0.34217 0.34260 0.34286 0.34299 0.34342 0.34393 0.34442 0.34496 0.34650 0.34935 0.34949 0.35630 0.38391 0.41160 0.41815 0.42686 0.44716 0.45440 0.46091 0.47125 0.48124 0.48497 0.49976 0.52981 0.92308 1.02328 RFO step: Lambda=-5.93749796D-08. 1 2 3 0.00150026 0.00000117 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.71672 2.67652 2.34573 2.65972 1.87932 2.36966 2.96395 2.94324 2.93659 2.93264 2.97381 2.09227 2.09811 2.92501 2.95550 2.90022 2.09102 2.09199 2.09132 2.09171 2.09209 2.08241 2.09085 2.09099 2.08674 2.08686 2.08242 2.08658 2.08312 2.08926 2.08394 2.69486 2.66588 2.68899 2.80912 2.66371 2.06757 2.65860 2.06490 2.67396 2.06969 2.06836 2.09762 1.88726 1.85188 1.95739 1.96823 1.87817 1.89212 1.91190 2.14031 1.88011 1.87126 1.85268 1.84845 1.85330 1.99738 1.86213 1.94471 1.89687 1.88711 1.87117 1.93251 1.93957 1.93978 1.88233 1.88546 1.88192 1.92169 1.93540 1.96084 1.88002 1.87858 1.88449 1.94245 1.91958 1.95971 1.87951 1.88234 1.87720 1.91579 1.96017 1.92028 1.90117 1.89398 1.87086 1.93763 1.90006 1.93852 1.90337 1.88297 1.90069 2.12213 1.92612 2.23493 2.16109 2.01558 2.10555 2.06091 2.13591 2.08525 2.09922 2.06627 2.11770 2.11819 2.05905 2.10591 2.09338 2.08885 2.10091 2.08884 2.09411 2.10022 2.10395 1.95296 2.22591 0.05573 -3.08762 1.09285 -2.09582 -0.01948 -3.13426 2.88617 0.73137 -1.25683 -1.35099 2.77740 0.78920 0.81733 -1.33746 2.95752 3.07616 0.98456 -1.11135 0.97785 -1.11374 3.07352 -1.08856 3.10303 1.00711 -3.02829 -0.94933 1.16132 -0.99805 1.08091 -3.09162 1.05558 3.13454 -1.03799 0.92526 3.00669 -1.18686 -1.11993 0.96150 3.05114 3.11836 -1.08339 1.00625 0.92819 3.02677 -1.21944 3.09545 -1.08915 0.94782 -1.22247 0.87611 2.91308 0.87665 -1.24106 2.95971 -1.20249 2.96298 0.88056 3.05507 0.93736 -1.14506 3.00581 -1.18195 0.91071 -1.11535 0.98008 3.07274 0.92053 3.01595 -1.17457 -0.96452 2.17517 3.10924 -0.03425 1.06695 -2.07655 3.11503 0.02454 0.02283 -3.06765 -3.10528 0.03827 -0.00914 3.13440 -0.01740 3.13258 3.07462 -0.05859 -3.02269 0.14802 0.17070 -2.94178 -0.01066 3.13995 3.12892 -0.00366 -0.00184 -3.13804 3.13114 -0.00505 0.01610 -3.13091 -3.13457 0.00161 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 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-0.00154 -0.00166 -0.00090 -0.00093 -0.00077 -0.00098 -0.00101 -0.00085 -0.00070 -0.00073 -0.00057 -0.00035 0.00048 0.00000 0.00084 -0.00030 0.00054 -0.00039 -0.00083 -0.00010 -0.00054 0.00032 0.00021 0.00004 -0.00007 0.00008 0.00004 0.00051 0.00047 -0.00153 -0.00188 -0.00197 -0.00233 0.00005 -0.00011 0.00017 0.00001 0.00001 -0.00015 0.00005 -0.00011 -0.00008 0.00009 0.00009 0.00025 2.71694 2.67652 2.34567 2.65981 1.87930 2.36968 2.96392 2.94329 2.93660 2.93254 2.97398 2.09228 2.09813 2.92505 2.95541 2.90023 2.09101 2.09198 2.09133 2.09171 2.09210 2.08240 2.09087 2.09099 2.08670 2.08683 2.08243 2.08661 2.08310 2.08926 2.08394 2.69493 2.66588 2.68907 2.80908 2.66373 2.06756 2.65861 2.06487 2.67396 2.06970 2.06837 2.09758 1.88723 1.85187 1.95733 1.96829 1.87821 1.89212 1.91187 2.14046 1.88016 1.87118 1.85251 1.84845 1.85334 1.99727 1.86214 1.94437 1.89694 1.88714 1.87154 1.93242 1.93960 1.93975 1.88237 1.88547 1.88199 1.92174 1.93539 1.96093 1.88006 1.87847 1.88443 1.94237 1.91951 1.95985 1.87952 1.88234 1.87721 1.91581 1.96018 1.92031 1.90112 1.89389 1.87093 1.93761 1.90009 1.93860 1.90334 1.88283 1.90077 2.12202 1.92608 2.23509 2.16089 2.01577 2.10555 2.06091 2.13595 2.08522 2.09922 2.06629 2.11768 2.11817 2.05909 2.10589 2.09340 2.08886 2.10089 2.08885 2.09412 2.10020 2.10391 1.95292 2.22601 0.05469 -3.08789 1.09507 -2.09388 -0.01930 -3.13442 2.88624 0.73152 -1.25672 -1.35091 2.77756 0.78932 0.81736 -1.33736 2.95759 3.07601 0.98442 -1.11158 0.97776 -1.11383 3.07335 -1.08864 3.10296 1.00695 -3.02806 -0.94903 1.16160 -0.99784 1.08119 -3.09136 1.05580 3.13483 -1.03772 0.92547 3.00681 -1.18668 -1.11974 0.96159 3.05129 3.11852 -1.08333 1.00637 0.92792 3.02653 -1.21940 3.09520 -1.08936 0.94788 -1.22275 0.87587 2.91312 0.87556 -1.24210 2.95855 -1.20358 2.96194 0.87940 3.05348 0.93582 -1.14672 3.00490 -1.18289 0.90994 -1.11633 0.97907 3.07189 0.91982 3.01522 -1.17514 -0.96487 2.17566 3.10924 -0.03341 1.06665 -2.07601 3.11464 0.02371 0.02273 -3.06820 -3.10496 0.03847 -0.00911 3.13433 -0.01732 3.13261 3.07513 -0.05812 -3.02421 0.14614 0.16873 -2.94410 -0.01060 3.13984 3.12909 -0.00365 -0.00183 -3.13819 3.13119 -0.00516 0.01602 -3.13082 -3.13448 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.008880 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618900e-07 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 1 1 2 3 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 14 14 15 15 16 16 17 17 18 18 19 13 14 13 20 42 20 6 8 9 10 7 21 22 11 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 16 17 20 18 38 19 39 19 40 41 1.4376 1.4164 1.2413 1.4075 0.9945 1.254 1.5685 1.5575 1.554 1.5519 1.5737 1.1072 1.1103 1.5479 1.564 1.5347 1.1065 1.107 1.1067 1.1069 1.1071 1.102 1.1064 1.1065 1.1043 1.1043 1.102 1.1042 1.1023 1.1056 1.1028 1.4261 1.4107 1.423 1.4865 1.4096 1.0941 1.4069 1.0927 1.415 1.0952 1.0945 -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 = 0.0001|-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|-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 13 20 6 6 6 8 8 9 5 5 5 7 7 21 6 6 6 11 11 12 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 1 1 2 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 42 8 9 10 9 10 10 7 21 22 21 22 22 11 12 13 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 7 7 15 16 16 17 20 20 18 38 38 19 39 39 19 40 40 18 41 41 4 15 15 120.1847 108.1318 106.105 112.1499 112.7712 107.6114 108.4102 109.5441 122.6306 107.7224 107.2151 106.1506 105.9083 106.1863 114.4412 106.6923 111.4237 108.6826 108.1233 107.2099 110.7249 111.1295 111.1415 107.8496 108.029 107.826 110.1048 110.8904 112.3477 107.7172 107.6349 107.9733 111.294 109.9837 112.2834 107.6883 107.8504 107.5556 109.7669 112.3093 110.0238 108.929 108.5168 107.1926 111.0182 108.8656 111.0691 109.0549 107.8861 108.9014 121.5893 110.3585 128.0522 123.8212 115.4845 120.639 118.0815 122.3786 119.4759 120.2763 118.3885 121.3351 121.3635 117.9747 120.6599 119.9421 119.6825 120.3734 119.6818 119.9835 120.334 120.5477 111.8962 127.5354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 42 42 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 21 21 21 22 22 22 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 11 11 12 12 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 38 38 15 15 39 39 16 16 40 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 14 14 20 20 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 2 7 15 16 4 15 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 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-179.7962 179.4013 -0.2895 0.9223 -179.388 -179.5976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:8,9,10,11,12,19,18,17,16,6,15,14,20,13,5,7,3,4,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:42OO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s1s2s7;s1;s14;s14;s15;s16;s17s18;s3s4s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264913 0.000000 4.301047 4.193806 0.000000 2.922825 3.104546 2.226738 0.000000 3.638197 3.911666 7.666056 5.994386 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2.219765 2.944989 3.018542 3.507049 2.791034 1.104256 3.130074 4.570002 2.771552 4.321416 5.294306 4.600332 6.289890 5.732100 6.485091 5.730212 3.495434 3.864680 3.785704 4.386113 3.806344 3.127181 3.819495 2.607530 1.786785 1.783492 0.000000 4.607121 3.917517 7.293833 5.235031 3.431084 2.800902 2.184385 4.768722 3.090259 4.182682 1.104321 2.834428 3.461464 5.890876 6.544802 6.806263 7.917016 8.130571 8.620148 6.157781 3.812654 2.659370 5.464519 4.813218 5.394624 4.113584 3.101652 2.473884 4.812636 5.009546 3.789425 0.000000 4.077911 2.693028 6.600291 4.905223 3.145754 2.999361 2.214757 4.698193 3.016905 3.182491 1.101968 3.506287 2.716144 5.116286 5.736668 5.948355 6.985913 7.162273 7.615823 5.535872 3.937773 3.468543 5.231992 5.139026 5.221697 3.817377 3.616113 2.182619 3.830855 3.968795 2.414870 1.795380 0.000000 4.090464 2.852981 5.777529 3.898979 4.361617 3.562780 2.187566 5.815388 4.410135 4.597081 1.104169 2.684011 2.780260 5.138314 5.442080 6.277202 6.782450 7.463220 7.680733 4.808830 4.335703 3.819338 6.556029 6.068984 6.203480 5.367920 4.705384 3.679009 4.979104 5.537910 3.919761 1.792542 1.775621 0.000000 3.170242 3.408600 4.821693 2.523074 4.913650 3.495600 2.213122 5.972808 5.541084 5.356870 2.812358 1.102341 2.684436 4.232757 4.455805 5.489687 5.857116 6.665476 6.822674 3.697722 3.679582 3.661949 6.969750 6.056568 6.010926 6.605603 5.637413 5.249540 5.299159 6.452636 5.070900 3.275372 3.776975 2.515396 0.000000 3.925948 4.407953 6.563725 4.253771 4.248920 2.793626 2.187829 5.125923 4.645601 5.182446 2.716440 1.105589 3.454028 5.254236 5.843472 6.270409 7.255793 7.593669 8.024539 5.349363 3.163007 2.416506 6.134962 4.925534 5.362536 5.748565 4.425184 4.535280 5.340771 6.197771 5.118269 2.572055 3.779301 2.924994 1.798125 0.000000 2.616306 3.946941 5.553906 3.349812 4.236795 2.692325 2.214094 4.895626 5.177027 4.892585 3.500385 1.102775 2.805985 3.833836 4.489591 4.796734 5.840132 6.070059 6.516619 4.238974 2.420177 2.816522 5.977142 4.874178 4.751287 6.201767 5.184920 5.251447 4.670316 5.958740 4.986020 3.813521 4.381005 3.734543 1.782687 1.796760 0.000000 2.560258 4.133942 5.835235 5.096581 4.457544 4.306825 4.585203 4.557557 5.965668 3.784957 5.862970 5.257256 3.636328 2.157525 3.443420 1.094109 3.909141 2.188154 3.446231 4.706690 3.570669 5.285978 5.126827 5.337490 3.713552 6.373074 6.626220 6.314977 2.689629 4.350186 4.255425 6.624808 5.843350 6.385759 5.701456 6.171933 4.768916 0.000000 4.660538 4.947080 2.303035 3.933635 8.224274 7.544289 6.677621 8.973493 9.439283 7.426509 7.515366 6.775218 5.265849 3.426069 2.162750 3.907860 1.092696 3.436077 2.177411 2.687996 7.107867 8.450529 9.671334 9.658872 8.377017 10.079013 10.123836 9.250747 6.607019 8.193428 7.133138 8.548045 7.622775 7.254110 6.323989 7.865142 6.520083 5.001598 0.000000 4.561652 5.734072 6.079590 6.279299 6.877337 6.788766 6.846448 6.945479 8.330462 5.944912 8.023390 7.415438 5.618286 3.435203 3.943389 2.171496 3.435287 1.095231 2.183795 5.427595 6.066151 7.784846 7.349866 7.768532 6.053285 8.628843 9.075349 8.597644 4.859312 6.305170 6.245184 8.905391 7.915204 8.367130 7.624913 8.422475 6.892303 2.520967 4.347408 0.000000 5.334329 6.041859 4.739914 5.842875 8.443937 8.086800 7.661917 8.849941 9.810411 7.470819 8.683898 8.012592 6.230876 3.921636 3.455292 3.439182 2.171723 2.182794 1.094531 4.683585 7.473219 9.082858 9.372963 9.643859 8.065981 10.248741 10.573038 9.838560 6.472682 7.995011 7.441895 9.690630 8.635979 8.710162 7.868507 9.106378 7.584124 4.357015 2.511092 2.521566 0.000000 4.915406 4.557008 0.994491 2.358228 8.269394 7.244551 5.901796 9.351540 9.151843 7.844080 6.330176 5.577546 4.901348 4.489119 3.249862 5.707095 3.709537 5.967758 5.115951 1.959885 7.122842 7.890692 10.201357 9.824134 9.051210 10.008136 9.648327 8.708400 7.371186 8.814771 7.297144 7.251090 6.700041 5.650607 4.691510 6.484229 5.671505 6.632149 3.258038 7.041752 5.723375 0.000000 0.5653465 0.2228184 0.1784250 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12140 LenP2D= 38630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.078378159755 -922.086569986108 -0.008191826353 -922.429783273303 -0.343213287195 -922.484382748594 -0.054599475292 -922.607477996417 -0.123095247822 -922.610620170915 -0.003142174499 -922.611031026463 -0.000410855548 -922.611158308861 -0.000127282398 -922.611167895284 -0.000009586422 -922.611437668702 -0.000269773418 -922.611437358965 0.000000309737 -922.611438159888 -0.000000800923 -922.611438299263 -0.000000139375 -922.611438345653 -0.000000046390 -922.611438348433 -0.000000002779 -922.611438348498 -0.000000000065 -922.611438348527 -0.000000000029 -922.611438348560 -0.000000000032 -922.611438349 18 9.191279977431e+02 -5.493655103062e+03 1.981814016197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10495201e-01 -4.20384145e-01 -4.73790602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.007868302 0.003762366 -0.017747579 -0.015070141 0.004014336 0.067527654 -0.027463526 0.000354881 0.013332081 0.053891072 0.034750180 -0.019019633 0.002822022 -0.001463016 -0.003882314 0.000721090 -0.005085676 -0.011907256 -0.006489548 0.000692221 0.011996123 -0.000201213 0.000491295 0.001910812 0.000925534 0.000286907 0.005983244 -0.000822325 -0.001671832 0.004355551 0.003541626 0.002143369 0.009187719 -0.009383091 0.007855744 -0.004745402 0.017937897 0.004299433 -0.057322400 0.001653570 -0.007341933 -0.005092787 -0.000967815 -0.002606443 0.001936566 0.002834973 0.002473514 0.000480558 -0.010045287 0.007377792 0.004040267 -0.004091856 -0.012755372 -0.001549339 -0.007740605 -0.006924200 0.000337115 -0.036779258 -0.020597216 0.013398303 0.001633217 0.001537160 0.002752140 0.000662189 0.001537390 0.000694870 0.004164820 -0.005149568 0.004513153 0.004402285 0.004987513 -0.005388737 -0.007036201 -0.002182860 -0.003902840 0.003501294 -0.007111884 0.001860120 0.004624115 0.004545697 -0.005839830 0.003816266 -0.001576008 0.000580108 -0.004559984 -0.002081532 -0.003174548 0.005074111 -0.005707701 0.001066017 -0.001150708 0.002394497 0.003525341 0.004725528 0.002169275 -0.003789709 -0.004865745 0.003497150 0.001322055 -0.004115380 0.002127287 0.000402638 0.001388047 -0.000693853 0.001151266 0.009012546 0.002217504 -0.001736387 -0.000389629 -0.002560408 -0.002362604 0.002820564 -0.000425291 -0.000853648 0.002476307 -0.000455514 -0.000632002 0.000016019 -0.002738967 -0.000596198 -0.003604444 -0.001543948 0.000140883 0.004263361 -0.002842288 -0.002951372 0.067527654 0.012033619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.630030053992 -922.630040509722 -0.000010455730 -922.630040387109 0.000000122613 -922.630040546050 -0.000000158941 -922.630040555218 -0.000000009168 -922.630040557436 -0.000000002218 -922.630040557507 -0.000000000071 -922.630040557509 -0.000000000002 -922.630040557507 0.000000000002 -922.630040558 9 9.180465375878e+02 -5.437135454620e+03 1.954275316763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811736 -18.811109 -18.768161 -18.763198 -10.043955 -10.029053 -9.988805 -9.943171 -9.930400 -9.927958 -9.926504 -9.925027 -9.922742 -9.910520 -9.890882 -9.878427 -9.877859 -9.877686 -9.874736 -9.874319 -1.020213 -1.011797 -0.943352 -0.936806 -0.799217 -0.754988 -0.721641 -0.715917 -0.694663 -0.624526 -0.616649 -0.609432 -0.605347 -0.603729 -0.590052 -0.569206 -0.534428 -0.503572 -0.479883 -0.476479 -0.438127 -0.437131 -0.426980 -0.418949 -0.413445 -0.405565 -0.403228 -0.400375 -0.392586 -0.386689 -0.377381 -0.364742 -0.358450 -0.353991 -0.346383 -0.342315 -0.337385 -0.332769 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0.06785 0.23949 1.17441 0.81399 0.75666 0.57333 0.92370 0.92367 0.75533 0.15760 0.01726 0.21193 1.17444 0.81413 0.76008 0.52378 0.89992 0.93822 0.75746 -0.02418 0.14834 0.21125 1.17439 0.81416 0.75386 0.53548 0.92241 0.91303 0.77750 0.10280 0.02706 0.21302 1.17463 0.81381 0.80459 0.23956 0.78120 0.92030 0.73918 0.09195 0.14558 0.15157 0.51268 0.26791 0.51296 0.29207 0.51115 0.27738 0.51130 0.27652 0.51172 0.27946 0.51117 0.28234 0.51148 0.28355 0.51530 0.24857 0.51332 0.27378 0.51095 0.28160 0.51201 0.25845 0.51142 0.27852 0.51213 0.26265 0.50997 0.26053 0.50894 0.23506 0.51064 0.28595 0.51021 0.25826 0.51089 0.23935 0.51080 0.20715 0.51469 0.24839 0.51469 0.24803 0.47192 0.14231 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 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 -0.313285 -0.191038 -0.443080 -0.246535 0.299591 -0.421140 0.175922 -0.726149 -0.727814 -0.726566 -0.732814 -0.716073 0.193796 0.308236 0.136132 -0.353610 -0.307876 -0.203440 -0.233719 0.137629 0.219411 0.194980 0.211473 0.212180 0.208816 0.206488 0.204975 0.236134 0.212902 0.207451 0.229536 0.210061 0.225215 0.229502 0.256003 0.203413 0.231530 0.249756 0.282048 0.236918 0.237277 0.385764 0.00000 -2.66060339e-01 -5.23675362e-01 -4.93614971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6763 -1.3310 -1.2546 1.9502 -105.4160 -109.0581 -126.9805 1.7271 -2.1404 2.9999 8.4022 4.7601 -13.1623 1.7271 -2.1404 2.9999 -108.8183 -6.2783 -25.1785 -59.3774 5.3109 3.2447 -14.4114 5.1005 -0.8403 -14.1757 -5593.0490 -1878.0222 -655.6303 5.3456 17.5558 -41.3716 -49.3795 82.3398 -121.1105 -1107.0453 -1099.2234 -444.6293 -32.0273 0.6834 -23.6787 0 -922.6300406 3.574E-9 2.249E-5 6.2468487,3.5390125,-9.7858612,1.2840919,-1.5913416,2.2303245 C01 [X(C16H22O4)] -0.2660603 -0.5236754 -0.493615 @ -0.000063739 0.000036194 -0.000043952 -0.000025050 0.000013181 -0.000011575 -0.000017138 0.000004407 0.000011323 0.000026035 0.000018979 -0.000003436 -0.000022263 -0.000009103 0.000007515 0.000038539 -0.000058945 -0.000003812 -0.000091691 0.000087528 -0.000017503 0.000009701 -0.000008683 -0.000029246 -0.000012396 -0.000006452 -0.000004032 0.000017558 0.000022638 0.000004913 0.000016013 -0.000011289 -0.000001698 0.000035642 -0.000018445 0.000007454 0.000101900 -0.000050654 0.000065400 0.000033376 -0.000061076 -0.000006260 0.000006853 0.000032323 -0.000021981 0.000012934 0.000012971 0.000011562 -0.000022076 0.000020288 0.000009123 -0.000012466 -0.000001592 0.000006596 -0.000000798 -0.000008492 -0.000010550 -0.000006492 -0.000018542 0.000004665 -0.000011115 0.000009231 0.000005890 0.000007048 0.000002352 0.000003542 -0.000003015 0.000003398 0.000007268 0.000000134 0.000000762 0.000004013 -0.000007126 -0.000000703 0.000004461 0.000000584 -0.000000851 0.000009397 0.000001811 0.000005440 0.000000628 0.000010335 -0.000006185 0.000004599 -0.000002920 -0.000001319 -0.000004959 0.000004435 -0.000001419 -0.000001759 -0.000002035 -0.000011622 -0.000005046 -0.000004744 -0.000005397 0.000007343 -0.000001325 -0.000006163 0.000004319 0.000003741 0.000017458 -0.000002825 -0.000004527 -0.000000233 -0.000007501 -0.000000645 0.000007381 0.000007886 -0.000008543 0.000006133 0.000002145 -0.000004295 -0.000001950 -0.000000223 0.000000112 -0.000003768 -0.000004461 -0.000002958 -0.000000102 -0.000006274 -0.000001056 -0.000001074 0.000000243 0.000001662 -0.000006606 -0.000003192 256.16879999999986 AuxInfo=1/0/N:8,9,10,11,12,19,18,17,16,6,15,14,20,13,5,7,3,4,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:42OO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s1s2s7;s1;s14;s14;s15;s16;s17s18;s3s4s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000215217 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:8,9,10,11,12,19,18,17,16,6,15,14,20,13,5,7,3,4,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:42OO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s1s2s7;s1;s14;s14;s15;s16;s17s18;s3s4s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19547.inp" -scrdir="/scratch/" chk=000215217-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215217 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000560 0.000134 0.092261 0.026717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.788128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.1835490089 244 568 244 75 75 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 42 42 42 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 0 256.16879999999986 AuxInfo=1/0/N:8,9,10,11,12,19,18,17,16,6,15,14,20,13,5,7,3,4,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:42OO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s1s2s7;s1;s14;s14;s15;s16;s17s18;s3s4s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340337 0.000000 4.391824 4.203552 0.000000 2.880726 2.989875 2.312456 0.000000 3.802973 4.080776 7.890448 6.119991 0.000000 2.919397 3.604504 6.956492 4.961386 1.568453 0.000000 2.440761 2.498943 5.732682 3.667581 2.756505 1.573671 0.000000 4.563064 5.381958 8.897170 7.159454 1.557493 2.498223 3.993769 0.000000 5.106312 4.863911 8.884591 7.045812 1.553979 2.590908 3.466061 2.511019 0.000000 3.563179 3.442447 7.350555 5.946866 1.551889 2.598580 3.211754 2.522072 2.537070 0.000000 3.778364 2.825079 6.313437 4.364198 3.295783 2.624492 1.547851 4.757229 3.324948 3.680569 0.000000 2.888298 3.497733 5.565510 3.272819 4.018661 2.517211 1.563984 4.969447 4.701214 4.674619 2.528394 0.000000 1.437626 1.241305 4.554276 2.855693 3.371537 2.568299 1.534728 4.554450 4.353986 3.115549 2.495818 2.494353 0.000000 1.416355 2.805670 3.739026 3.025813 4.925502 4.267542 3.780139 5.573414 6.272006 4.336372 4.965558 4.176364 2.473939 0.000000 2.507623 3.154384 2.398163 2.460395 6.150022 5.388839 4.569838 6.932122 7.382872 5.519033 5.551122 4.739327 3.193056 1.426061 0.000000 2.390738 3.820949 4.858343 4.425473 5.121236 4.782441 4.704742 5.450834 6.577522 4.372264 5.934943 5.254956 3.506260 1.410725 2.464612 0.000000 3.772656 4.325929 2.721062 3.693833 7.285105 6.665484 5.945912 7.957036 8.562925 6.485266 6.899437 6.152510 4.519136 2.443124 1.422952 2.815276 0.000000 3.699261 4.837292 5.015829 5.201297 6.449733 6.187813 6.047958 6.718261 7.886576 5.558666 7.209091 6.548802 4.747052 2.445843 2.848189 1.409573 2.439886 0.000000 4.240035 5.043762 4.126422 4.907859 7.421168 7.009154 6.574292 7.875268 8.790406 6.511001 7.626935 6.932459 5.158717 2.827120 2.467374 2.445438 1.406871 1.414998 0.000000 3.011634 3.149187 1.407462 1.253970 6.560880 5.583209 4.429789 7.529421 7.611515 6.122191 5.190659 4.300606 3.259450 2.552221 1.486523 3.839060 2.513204 4.332652 3.814812 0.000000 2.474530 3.873993 6.744749 4.837271 2.177875 1.107182 2.161388 2.542907 3.496798 2.956810 3.531518 2.707797 2.713602 3.744407 4.969319 4.110939 6.175356 5.511347 6.408410 5.339429 0.000000 3.836452 4.519864 7.701583 5.561093 2.173365 1.110271 2.160313 2.794338 2.685305 3.520605 2.905367 2.598530 3.478436 5.226654 6.288694 5.781162 7.605628 7.190673 7.999708 6.337205 1.773106 0.000000 5.442072 6.042315 9.712077 8.077762 2.206791 3.484014 4.898067 1.106519 2.721108 2.788442 5.475109 5.993831 5.367100 6.336363 7.701543 6.070440 8.641274 7.241303 8.451441 8.377212 3.613873 3.772756 0.000000 5.107022 6.055448 9.440260 7.542811 2.212324 2.708373 4.273932 1.107034 2.792697 3.501328 5.017435 4.983305 5.110419 6.234313 7.566235 6.210155 8.660895 7.513314 8.647377 8.045388 2.761588 2.554263 1.789092 0.000000 4.145432 5.354697 8.516517 6.909893 2.212208 2.770748 4.185363 1.106678 3.492735 2.756092 5.221794 5.040750 4.474347 4.993673 6.402585 4.684827 7.325807 5.898700 7.123514 7.153527 2.361323 3.249619 1.790843 1.788953 0.000000 5.883456 5.578500 9.685471 7.967421 2.196033 3.545580 4.479299 2.720117 1.106886 2.782349 4.309151 5.774223 5.187931 6.931629 8.085787 7.064358 9.174017 8.298898 9.275792 8.435261 4.320441 3.697357 2.460053 3.112779 3.732503 0.000000 5.628251 5.598120 9.447401 7.451622 2.206220 2.807598 3.784463 2.772167 1.107087 3.510614 3.649658 4.726392 4.941708 6.900275 8.011092 7.261288 9.254164 8.617582 9.527991 8.143756 3.695687 2.441388 3.078225 2.595277 3.809240 1.787925 0.000000 5.151588 4.433670 8.515522 6.720911 2.220673 2.923348 3.278081 3.498407 1.101962 2.806074 2.676857 4.576555 4.133829 6.295997 7.250696 6.772961 8.457278 8.057157 8.818412 7.324414 3.960143 3.082208 3.742206 3.823530 4.380593 1.782853 1.786859 0.000000 2.912976 3.281422 6.776918 5.531993 2.208994 2.813867 3.355392 2.810652 3.513452 1.106431 4.175401 4.662739 2.882118 3.473232 4.741792 3.319178 5.611591 4.495426 5.520314 5.545065 2.764003 3.857341 3.206137 3.816407 2.588411 3.807762 4.378973 3.825059 0.000000 4.583120 4.384831 8.282401 7.002378 2.192353 3.548274 4.286627 2.715145 2.793123 1.106507 4.605283 5.752932 4.190900 5.212050 6.400311 5.030888 7.239180 6.082959 7.111304 7.101370 3.880323 4.347712 2.519779 3.756504 3.022710 2.580559 3.806248 3.167942 1.786759 0.000000 3.595508 2.754471 6.866411 5.542759 2.219764 2.944989 3.018542 3.507048 2.791034 1.104256 3.130074 4.570001 2.771551 4.321416 5.294306 4.600332 6.289890 5.732100 6.485091 5.730213 3.495434 3.864680 3.785704 4.386113 3.806344 3.127180 3.819494 2.607529 1.786785 1.783492 0.000000 4.607121 3.917517 7.293833 5.235030 3.431084 2.800902 2.184384 4.768722 3.090258 4.182681 1.104320 2.834427 3.461464 5.890876 6.544802 6.806263 7.917015 8.130571 8.620148 6.157781 3.812654 2.659370 5.464519 4.813218 5.394625 4.113584 3.101652 2.473884 4.812636 5.009546 3.789424 0.000000 4.077911 2.693028 6.600291 4.905222 3.145755 2.999362 2.214758 4.698193 3.016905 3.182491 1.101968 3.506286 2.716144 5.116286 5.736668 5.948355 6.985912 7.162273 7.615823 5.535872 3.937773 3.468543 5.231992 5.139026 5.221697 3.817378 3.616113 2.182619 3.830855 3.968796 2.414870 1.795380 0.000000 4.090464 2.852981 5.777529 3.898979 4.361617 3.562781 2.187567 5.815387 4.410135 4.597080 1.104169 2.684011 2.780260 5.138314 5.442079 6.277201 6.782449 7.463220 7.680733 4.808830 4.335703 3.819338 6.556029 6.068984 6.203480 5.367920 4.705384 3.679010 4.979104 5.537910 3.919761 1.792542 1.775621 0.000000 3.170242 3.408601 4.821694 2.523074 4.913651 3.495600 2.213122 5.972808 5.541085 5.356870 2.812358 1.102341 2.684437 4.232757 4.455806 5.489687 5.857116 6.665477 6.822675 3.697722 3.679582 3.661949 6.969750 6.056568 6.010927 6.605603 5.637413 5.249540 5.299159 6.452637 5.070900 3.275372 3.776975 2.515396 0.000000 3.925948 4.407953 6.563726 4.253770 4.248920 2.793626 2.187829 5.125923 4.645601 5.182446 2.716440 1.105589 3.454028 5.254236 5.843472 6.270409 7.255793 7.593670 8.024539 5.349363 3.163006 2.416506 6.134962 4.925534 5.362536 5.748565 4.425184 4.535280 5.340771 6.197771 5.118268 2.572055 3.779300 2.924994 1.798125 0.000000 2.616305 3.946940 5.553906 3.349811 4.236795 2.692325 2.214094 4.895625 5.177027 4.892584 3.500385 1.102775 2.805984 3.833836 4.489591 4.796734 5.840131 6.070059 6.516619 4.238974 2.420176 2.816522 5.977142 4.874178 4.751287 6.201767 5.184921 5.251447 4.670315 5.958740 4.986019 3.813520 4.381004 3.734543 1.782687 1.796760 0.000000 2.560258 4.133941 5.835235 5.096580 4.457544 4.306825 4.585202 4.557556 5.965669 3.784957 5.862970 5.257256 3.636328 2.157524 3.443420 1.094108 3.909140 2.188153 3.446231 4.706690 3.570669 5.285978 5.126827 5.337490 3.713552 6.373074 6.626220 6.314976 2.689629 4.350186 4.255425 6.624807 5.843350 6.385758 5.701456 6.171933 4.768916 0.000000 4.660538 4.947079 2.303035 3.933634 8.224274 7.544290 6.677621 8.973492 9.439283 7.426509 7.515366 6.775218 5.265849 3.426069 2.162750 3.907860 1.092696 3.436077 2.177411 2.687996 7.107867 8.450528 9.671334 9.658872 8.377017 10.079014 10.123836 9.250746 6.607019 8.193428 7.133138 8.548044 7.622775 7.254109 6.323989 7.865142 6.520082 5.001598 0.000000 4.561652 5.734071 6.079590 6.279298 6.877336 6.788766 6.846448 6.945479 8.330462 5.944912 8.023390 7.415438 5.618285 3.435202 3.943389 2.171496 3.435287 1.095231 2.183794 5.427595 6.066150 7.784846 7.349866 7.768532 6.053285 8.628843 9.075348 8.597644 4.859311 6.305170 6.245183 8.905391 7.915203 8.367129 7.624913 8.422475 6.892302 2.520967 4.347408 0.000000 5.334328 6.041858 4.739914 5.842875 8.443936 8.086800 7.661917 8.849940 9.810411 7.470819 8.683898 8.012592 6.230876 3.921635 3.455292 3.439182 2.171723 2.182793 1.094530 4.683585 7.473219 9.082857 9.372962 9.643859 8.065980 10.248741 10.573038 9.838559 6.472681 7.995010 7.441894 9.690629 8.635979 8.710161 7.868507 9.106378 7.584124 4.357014 2.511092 2.521565 0.000000 4.915406 4.557007 0.994491 2.358229 8.269395 7.244552 5.901796 9.351539 9.151843 7.844080 6.330176 5.577546 4.901349 4.489120 3.249862 5.707095 3.709537 5.967759 5.115951 1.959885 7.122842 7.890692 10.201356 9.824134 9.051210 10.008136 9.648327 8.708400 7.371185 8.814771 7.297144 7.251090 6.700041 5.650607 4.691511 6.484229 5.671505 6.632149 3.258038 7.041752 5.723375 0.000000 C16H22O4 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 0 256.16879999999986 AuxInfo=1/0/N:8,9,10,11,12,19,18,17,16,6,15,14,20,13,5,7,3,4,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:42OO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s1s2s7;s1;s14;s14;s15;s16;s17s18;s3s4s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5653465 0.2228184 0.1784250 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= 13530 NPrTT= 68382 LenC2= 12140 LenP2D= 38630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.103492382575 -922.027662109745 0.075830272830 -922.395219542264 -0.367557432518 -922.477279035651 -0.082059493388 -922.621083658464 -0.143804622812 -922.628759475963 -0.007675817499 -922.629633948867 -0.000874472904 -922.629888586165 -0.000254637298 -922.629921743834 -0.000033157669 -922.629926067710 -0.000004323876 -922.629895372023 0.000030695687 -922.629895909497 -0.000000537474 -922.629895845377 0.000000064120 -922.629896005383 -0.000000160006 -922.629896018223 -0.000000012840 -922.629896019295 -0.000000001071 -922.629896019394 -0.000000000099 -922.629896019398 -0.000000000005 -922.629896019411 -0.000000000013 -922.629896019 19 9.180472790290e+02 -5.437136295882e+03 1.954275571825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086220. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.52D+02 1.02D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.19D+02 2.06D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.64D-01 8.63D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.77D-04 1.25D-03. 69 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.54D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.75D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.30D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.770 10.493 206.580 11.412 -1.771 127.745 366.741 24.372 380.277 43.875 -8.724 238.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4076.700S 2017-11-24T05:55:12.000+01:00 -18.81174 -18.81112 -18.76815 -18.76320 -10.04396 -10.02906 -9.98880 -9.94318 -9.93039 -9.92794 -9.92650 -9.92502 -9.92274 -9.91050 -9.89085 -9.87842 -9.87784 -9.87769 -9.87474 -9.87429 -1.02021 -1.01180 -0.94335 -0.93680 -0.79921 -0.75498 -0.72164 -0.71592 -0.69466 -0.62453 -0.61665 -0.60942 -0.60535 -0.60372 -0.59005 -0.56921 -0.53443 -0.50357 -0.47988 -0.47647 -0.43813 -0.43713 -0.42698 -0.41895 -0.41345 -0.40556 -0.40323 -0.40037 -0.39258 -0.38668 -0.37738 -0.36474 -0.35845 -0.35399 -0.34638 -0.34231 -0.33738 -0.33277 -0.32835 -0.32770 -0.32490 -0.31403 -0.31208 -0.30543 -0.30328 -0.28918 -0.28204 -0.27446 -0.27357 -0.26456 -0.25678 -0.24901 -0.23803 -0.23257 -0.22403 -0.09679 -0.05792 -0.04089 -0.00696 0.03730 0.05803 0.06616 0.08968 0.10190 0.10401 0.11009 0.11324 0.11746 0.12190 0.12489 0.12684 0.13093 0.13675 0.14096 0.14838 0.15188 0.15716 0.16039 0.16403 0.16962 0.17619 0.17928 0.18336 0.19056 0.19742 0.19979 0.20480 0.20555 0.21383 0.21934 0.22356 0.23919 0.24143 0.24556 0.25404 0.25509 0.26235 0.26464 0.26942 0.27294 0.27506 0.28354 0.29246 0.29540 0.29937 0.30824 0.32273 0.33053 0.33197 0.34159 0.34289 0.35524 0.35922 0.36124 0.36866 0.37230 0.37927 0.38921 0.39299 0.39730 0.39858 0.40545 0.40885 0.41550 0.41759 0.43051 0.43245 0.44627 0.45582 0.46110 0.46437 0.47863 0.48413 0.49749 0.50945 0.51333 0.52584 0.53099 0.54634 0.56088 0.57431 0.58449 0.59846 0.60866 0.62080 0.62783 0.64521 0.65519 0.67092 0.68923 0.69890 0.70812 0.71713 0.75676 0.78528 0.80068 0.82591 0.85012 0.85645 0.86713 0.87994 0.89571 0.89981 0.90411 0.93655 0.95146 0.96387 0.96515 0.97054 0.99963 1.00934 1.01510 1.03418 1.04014 1.04845 1.05963 1.08928 1.09607 1.10406 1.10826 1.11853 1.13275 1.15251 1.15829 1.16836 1.18536 1.20610 1.21451 1.23313 1.25283 1.25669 1.28742 1.30857 1.32116 1.32890 1.36474 1.38408 1.42904 1.46861 1.47605 1.59823 1.73434 1.79074 1.84182 22.26682 22.43918 22.48356 22.52430 22.55130 22.56221 22.60051 22.64404 22.64945 22.65410 22.65896 22.66343 22.66741 22.70873 22.72562 22.75854 41.45810 41.54062 41.58068 41.59561 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 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 -0.313159 -0.190868 -0.443079 -0.246459 0.299935 -0.421270 0.176033 -0.726173 -0.727801 -0.726274 -0.732678 -0.715990 0.193190 0.308483 0.136046 -0.353652 -0.307742 -0.203449 -0.233780 0.137593 0.219382 0.194953 0.211435 0.212173 0.208810 0.206472 0.204948 0.236109 0.212826 0.207362 0.229393 0.210022 0.225116 0.229447 0.256003 0.203409 0.231522 0.249742 0.281974 0.236915 0.237306 0.385772 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 -0.313159 -0.190868 -0.057306 -0.246459 0.299935 -0.006935 0.176033 -0.093755 -0.080272 -0.076693 -0.068092 -0.025056 0.193190 0.308483 0.136046 -0.103910 -0.025767 0.033466 0.003526 0.137593 0.00000 2.36043335e-01 6.02735502e-01 -4.11329705e-01 2.23769738e+02 1.04925840e+01 2.06579931e+02 1.14119394e+01 -1.77140447e+00 1.27745476e+02 -16.8636 -13.5706 -11.0496 0.0001 0.0007 0.0008 19.9347 28.3126 37.3346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6662 26.4792 37.1889 56.9836 76.2314 89.5486 118.8463 140.5791 155.7379 175.6541 203.3122 209.8043 222.6932 228.4005 230.8109 255.1689 259.2223 268.4090 276.1342 296.0733 317.4712 338.1180 345.8216 359.6298 386.0974 406.6194 412.0099 426.9229 440.2669 491.8838 501.7016 527.6646 567.6275 586.2855 603.5870 606.2697 682.5915 699.3719 712.3441 728.7639 740.9194 782.5617 789.9683 809.4264 845.6365 871.3583 888.7651 910.0511 922.2171 924.5800 936.0426 946.6637 972.0341 977.1309 990.2435 999.6407 1010.2554 1015.6979 1028.3514 1035.4797 1039.7421 1104.4529 1131.2587 1142.9494 1157.1367 1175.5460 1186.6246 1195.1807 1221.6532 1247.4557 1250.1113 1267.6299 1315.3022 1322.4222 1342.0270 1372.1163 1375.5958 1382.1684 1385.6825 1400.3691 1401.7161 1429.6126 1447.6055 1455.7524 1459.5946 1465.4547 1467.4290 1469.1945 1471.2166 1473.6571 1483.2540 1488.6975 1495.1607 1499.4073 1576.1394 1610.1620 1644.5995 1665.9823 2959.9367 2965.7469 2970.1849 2976.2412 2990.9366 2994.7824 3031.5791 3053.7010 3057.7236 3059.8056 3066.0991 3079.3984 3087.0033 3090.9933 3096.2290 3105.0949 3112.1800 3140.4301 3157.9912 3171.9521 3187.3769 3533.2981 3.9919 2.9416 5.3072 7.2272 5.0953 5.2312 5.0524 5.6985 2.2281 2.7627 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