Gaussian 09 GINC-KIMIK2063 CBGUSER 000223852 EM64L-G09RevD.01 3-Dec-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 236.1806999999999 0 1 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29317.inp" -scrdir="/scratch/" chk=000223852.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 000223852 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 16 16 12 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 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 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 29 8 4 5 6 20 8 21 22 7 9 10 11 8 12 13 14 23 15 24 17 25 18 26 16 27 16 28 30 19 31 19 32 33 1.3607 1.0039 1.205 1.5555 1.5314 1.511 1.1193 1.5111 1.1049 1.1086 1.3577 1.4596 1.4034 1.4024 1.5059 1.4082 1.4092 1.3975 1.0881 1.3973 1.0901 1.3968 1.0937 1.3953 1.0891 1.3984 1.0889 1.3985 1.0892 1.0882 1.3973 1.089 1.3993 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 3 8 8 21 3 3 7 3 3 10 1 1 5 2 2 4 5 5 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 3 3 3 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 5 6 20 6 20 20 8 21 22 21 22 22 7 9 9 10 11 11 5 8 8 4 7 7 12 13 13 14 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 15 30 30 19 31 31 19 32 32 18 33 33 109.728 105.6439 110.4084 109.1453 113.657 107.9006 109.916 105.913 111.9857 112.0993 111.1897 110.6483 105.1186 109.5533 122.3093 128.122 119.301 121.0622 119.6255 125.8699 121.5947 112.5338 128.4413 125.2018 106.3557 120.1581 121.0673 118.7736 120.0666 120.3166 119.6167 120.082 119.9871 119.9279 120.5085 119.9769 119.5146 120.4395 120.397 119.1619 120.2052 119.832 119.9628 120.2186 119.7929 119.9884 119.802 120.1048 120.0932 120.2685 119.7006 120.0309 120.3366 119.7786 119.8846 119.6732 120.213 120.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 5 6 6 6 20 20 20 4 4 6 6 20 20 4 4 5 5 20 20 3 3 21 21 22 22 3 3 9 9 3 3 7 7 3 3 11 11 3 3 10 10 1 1 5 5 5 5 13 13 5 5 12 12 6 6 23 23 6 6 24 24 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 31 31 13 13 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 8 8 21 22 8 21 22 8 21 22 7 9 7 9 7 9 10 11 10 11 10 11 2 7 2 7 2 7 1 8 1 8 12 13 12 13 14 23 14 23 15 24 15 24 2 4 2 4 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 31 19 31 19 32 19 32 15 30 15 30 14 30 14 30 18 33 18 33 17 33 17 33 -178.3718 1.1238 0.0267 -121.3353 120.792 -123.2576 115.3804 -2.4924 115.8181 -5.5439 -123.4166 -0.1286 178.5476 121.0711 -60.2527 -116.767 61.9092 -96.9175 81.8542 144.5858 -36.6424 23.5461 -157.6821 -179.5373 0.0722 -57.6637 121.9458 58.761 -121.6296 179.7186 0.1838 1.1408 -178.394 174.2239 -6.1415 -7.3618 172.2728 178.8528 -1.0265 0.0632 -179.8162 -178.9352 1.7007 -0.1674 -179.5315 -0.0954 -179.7211 179.462 -0.1636 179.5745 -0.3822 -0.0684 179.9749 -179.5269 0.9344 0.1127 -179.426 0.0307 179.9937 179.9109 -0.1261 0.1784 -179.7057 179.5428 -0.3412 -0.0311 -179.9925 179.9258 -0.0357 -0.0579 -179.9361 179.4865 -0.3918 -0.0206 179.8901 -179.9837 -0.0729 -0.084 -179.9948 179.7999 -0.1109 0.0873 -179.9609 -179.9514 0.0004 -0.0429 -179.9948 179.8352 -0.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9301 LenP2D= 30883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.67D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00589 0.01085 0.01269 0.01464 0.01522 0.01830 0.01959 0.02034 0.02050 0.02060 0.02074 0.02086 0.02098 0.02103 0.02106 0.02111 0.02115 0.02116 0.02118 0.02119 0.02126 0.02129 0.02138 0.02356 0.02749 0.03953 0.04501 0.05235 0.05512 0.06262 0.08153 0.09677 0.14628 0.15622 0.15969 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16055 0.16079 0.20581 0.21985 0.21993 0.22005 0.22014 0.22890 0.23480 0.23850 0.24495 0.24957 0.24975 0.25784 0.26579 0.28998 0.29035 0.29771 0.31735 0.31815 0.32724 0.33229 0.34229 0.34813 0.34878 0.34912 0.34934 0.34946 0.34982 0.35026 0.35034 0.35326 0.37890 0.39692 0.41502 0.41656 0.41778 0.42468 0.45223 0.45334 0.45503 0.45774 0.45911 0.45993 0.46246 0.46460 0.49375 0.51738 0.56044 0.79457 RFO step: Lambda=-4.12425415D-08. 1 2 0.00097265 0.00000056 0.00000038 0.00000010 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 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 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 2.61797 1.89444 2.40142 2.96857 2.91718 2.89972 2.09457 2.87071 2.08874 2.08626 2.61335 2.76986 2.67893 2.67924 2.77876 2.70312 2.69808 2.67079 2.07470 2.66896 2.07209 2.66150 2.06569 2.66152 2.06750 2.67170 2.07098 2.67320 2.07103 2.07048 2.67492 2.07067 2.67398 2.07043 2.07068 1.85915 1.83734 1.94533 1.89921 2.00518 1.89656 1.87790 1.83331 1.95647 1.95628 1.92197 1.92933 1.86748 1.90428 2.15311 2.22513 2.09248 2.11737 2.07211 2.25943 2.06066 1.96281 2.25980 2.13711 1.88614 2.11143 2.10968 2.06195 2.10902 2.08513 2.08903 2.10465 2.08688 2.09159 2.10551 2.08104 2.09662 2.11077 2.09263 2.07973 2.09508 2.09253 2.09557 2.09984 2.09015 2.09318 2.08566 2.09884 2.09868 2.10343 2.08667 2.09309 2.09947 2.08962 2.09408 2.08523 2.09941 2.09854 -3.11265 0.00136 0.03658 -2.05038 2.13232 -2.14814 2.04808 -0.05240 2.06690 -0.02006 -2.12054 -0.03936 3.06559 2.10750 -1.07072 -2.07149 1.03347 -1.71047 1.37721 2.48482 -0.71069 0.37039 -2.82512 3.13696 -0.02262 -1.03641 2.08719 1.02343 -2.13615 -3.14130 0.02663 0.03886 -3.07640 3.12796 -0.03120 -0.05726 3.06676 3.08507 -0.05255 -0.00400 3.14156 -3.08618 0.06779 0.00211 -3.12710 0.00462 -3.12051 3.12317 -0.00197 3.12291 -0.01423 -0.00158 -3.13872 -3.12037 0.03300 0.00414 -3.12568 0.00254 -3.14098 3.14015 -0.00337 0.00124 -3.13649 3.13042 -0.00731 -0.00123 -3.14158 3.13587 -0.00448 -0.00389 -3.14103 3.12601 -0.01112 0.00087 3.13827 -3.13880 -0.00140 -0.00274 -3.14014 3.13499 -0.00241 0.00155 3.14143 -3.14129 -0.00142 0.00100 -3.13888 3.13812 -0.00176 0.00007 0.00002 0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 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 0.00012 0.00002 0.00019 -0.00010 -0.00003 0.00007 0.00004 0.00014 0.00000 -0.00006 0.00003 -0.00007 -0.00001 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00011 0.00007 0.00001 0.00007 -0.00018 0.00006 -0.00002 -0.00007 -0.00007 0.00018 -0.00031 0.00009 0.00016 -0.00005 0.00008 -0.00002 0.00000 0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00008 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00093 0.00138 0.00109 0.00109 0.00154 0.00126 0.00107 0.00152 0.00123 -0.00075 -0.00055 -0.00079 -0.00059 -0.00090 -0.00070 -0.00034 -0.00029 -0.00032 -0.00027 -0.00026 -0.00021 -0.00063 -0.00081 -0.00091 -0.00109 -0.00085 -0.00103 0.00031 0.00025 0.00010 0.00004 0.00003 0.00003 0.00027 0.00027 0.00002 0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00003 0.00005 0.00015 0.00032 0.00021 0.00037 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00008 0.00002 0.00008 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00006 -0.00009 -0.00001 0.00005 -0.00001 0.00006 0.00001 -0.00006 0.00003 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00006 -0.00002 -0.00008 -0.00011 -0.00001 0.00000 -0.00002 0.00009 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00009 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00020 -0.00001 -0.00001 0.00006 -0.00005 0.00005 -0.00003 0.00002 -0.00001 0.00009 -0.00015 0.00000 0.00003 0.00000 -0.00006 0.00007 -0.00007 0.00005 0.00002 -0.00011 0.00009 0.00002 -0.00005 0.00009 -0.00004 0.00007 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00015 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00006 0.00000 0.00014 -0.00022 0.00011 -0.00005 -0.00005 -0.00007 0.00027 -0.00046 0.00010 0.00019 -0.00005 0.00001 0.00005 -0.00008 0.00009 -0.00002 -0.00015 0.00012 0.00003 -0.00013 0.00017 -0.00004 0.00008 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00113 0.00175 0.00137 0.00137 0.00199 0.00161 0.00135 0.00197 0.00158 -0.00096 -0.00062 -0.00106 -0.00072 -0.00120 -0.00086 0.00031 0.00023 0.00039 0.00032 0.00044 0.00037 -0.00080 -0.00094 -0.00116 -0.00130 -0.00114 -0.00128 0.00047 0.00039 0.00012 0.00004 -0.00030 -0.00035 0.00010 0.00005 0.00001 -0.00004 0.00008 0.00002 0.00003 0.00003 -0.00005 -0.00004 0.00017 0.00030 0.00024 0.00037 0.00000 -0.00002 0.00004 0.00002 0.00004 0.00007 0.00000 0.00003 -0.00008 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00001 0.00003 0.00001 2.61815 1.89444 2.40153 2.96836 2.91714 2.89980 2.09459 2.87093 2.08875 2.08620 2.61338 2.76982 2.67894 2.67920 2.77861 2.70311 2.69808 2.67076 2.07469 2.66894 2.07208 2.66147 2.06567 2.66149 2.06749 2.67169 2.07097 2.67317 2.07102 2.07047 2.67488 2.07066 2.67397 2.07041 2.07066 1.85924 1.83740 1.94533 1.89934 2.00495 1.89667 1.87784 1.83326 1.95639 1.95655 1.92152 1.92943 1.86767 1.90423 2.15312 2.22518 2.09240 2.11747 2.07209 2.25929 2.06077 1.96284 2.25967 2.13728 1.88609 2.11151 2.10961 2.06194 2.10904 2.08513 2.08901 2.10465 2.08690 2.09157 2.10551 2.08102 2.09664 2.11078 2.09263 2.07972 2.09507 2.09252 2.09559 2.09986 2.09014 2.09318 2.08566 2.09885 2.09867 2.10344 2.08664 2.09310 2.09947 2.08962 2.09408 2.08523 2.09941 2.09855 -3.11274 0.00135 0.03771 -2.04862 2.13369 -2.14677 2.05008 -0.05079 2.06825 -0.01809 -2.11896 -0.04032 3.06497 2.10644 -1.07145 -2.07269 1.03261 -1.71016 1.37744 2.48521 -0.71037 0.37083 -2.82475 3.13617 -0.02356 -1.03757 2.08589 1.02229 -2.13744 -3.14083 0.02702 0.03898 -3.07636 3.12766 -0.03155 -0.05717 3.06681 3.08508 -0.05260 -0.00392 3.14159 -3.08615 0.06782 0.00207 -3.12714 0.00479 -3.12021 3.12340 -0.00159 3.12290 -0.01425 -0.00154 -3.13870 -3.12032 0.03307 0.00414 -3.12565 0.00246 -3.14103 3.14013 -0.00336 0.00125 -3.13649 3.13043 -0.00731 -0.00128 3.14155 3.13584 -0.00452 -0.00393 -3.14106 3.12595 -0.01118 0.00091 3.13833 -3.13878 -0.00136 -0.00275 -3.14017 3.13498 -0.00244 0.00157 3.14146 -3.14126 -0.00137 0.00102 -3.13887 3.13814 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.004982 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.026092e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 29 8 4 5 6 20 8 21 22 7 9 10 11 8 12 13 14 23 15 24 17 25 18 26 16 27 16 28 30 19 31 19 32 33 1.3854 1.0025 1.2708 1.5709 1.5437 1.5345 1.1084 1.5191 1.1053 1.104 1.3829 1.4657 1.4176 1.4178 1.4705 1.4304 1.4278 1.4133 1.0979 1.4124 1.0965 1.4084 1.0931 1.4084 1.0941 1.4138 1.0959 1.4146 1.0959 1.0957 1.4155 1.0958 1.415 1.0956 1.0958 -DE/DX = 0.0001|-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|-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 7 4 4 4 5 5 6 3 3 3 8 8 21 3 3 7 3 3 10 1 1 5 2 2 4 5 5 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 3 3 3 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 5 6 20 6 20 20 8 21 22 21 22 22 7 9 9 10 11 11 5 8 8 4 7 7 12 13 13 14 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 15 30 30 19 31 31 19 32 32 18 33 33 106.5217 105.272 111.4594 108.8164 114.8882 108.6651 107.5955 105.0409 112.0973 112.0867 110.121 110.5425 106.9987 109.1072 123.364 127.4905 119.8901 121.3166 118.723 129.4559 118.067 112.4609 129.4769 122.4474 108.0677 120.9758 120.8759 118.1408 120.8379 119.4693 119.6924 120.5877 119.5693 119.8392 120.6371 119.235 120.1274 120.9381 119.8988 119.1597 120.0393 119.8931 120.0675 120.3122 119.757 119.9304 119.4995 120.2546 120.2455 120.5176 119.5571 119.9253 120.2909 119.7266 119.9819 119.475 120.2872 120.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 5 5 5 6 6 6 20 20 20 4 4 6 6 20 20 4 4 5 5 20 20 3 3 21 21 22 22 3 3 9 9 3 3 7 7 3 3 11 11 3 3 10 10 1 1 5 5 5 5 13 13 5 5 12 12 6 6 23 23 6 6 24 24 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 31 31 13 13 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 8 8 21 22 8 21 22 8 21 22 7 9 7 9 7 9 10 11 10 11 10 11 2 7 2 7 2 7 1 8 1 8 12 13 12 13 14 23 14 23 15 24 15 24 2 4 2 4 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 31 19 31 19 32 19 32 15 30 15 30 14 30 14 30 18 33 18 33 17 33 17 -178.3416 0.0777 2.0958 -117.478 122.1731 -123.0795 117.3466 -3.0023 118.4246 -1.1493 -121.4982 -2.2554 175.6456 120.751 -61.348 -118.6876 59.2133 -98.0026 78.9083 142.3695 -40.7196 21.2219 -161.8672 179.7348 -1.2961 -59.3819 119.5872 58.6383 -122.3926 -179.9832 1.526 2.2263 -176.2645 179.2191 -1.7876 -3.2808 175.7124 176.7615 -3.011 -0.2293 179.9983 -176.825 3.884 0.1211 -179.1699 0.2649 -178.7922 178.9443 -0.1128 178.9295 -0.8153 -0.0906 -179.8354 -178.7839 1.8909 0.2372 -179.088 0.1453 -179.965 179.9173 -0.193 0.071 -179.7079 179.36 -0.4189 -0.0706 180.001 179.6719 -0.2565 -0.2231 -179.9675 179.107 -0.6374 0.0498 179.8095 -179.8397 -0.08 -0.157 -179.9168 179.6215 -0.1383 0.0889 179.9905 -179.9829 -0.0813 0.0571 -179.8446 179.8008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918689 0.000000 3.687330 3.629237 0.000000 3.714759 2.449463 1.555540 0.000000 2.420722 3.523487 1.531380 2.459583 0.000000 4.717797 4.657846 1.510980 2.518327 2.546591 0.000000 1.360723 2.410841 2.362235 2.415149 1.357691 3.478342 0.000000 2.503299 1.205045 2.447891 1.511123 2.382902 3.550805 1.505927 0.000000 3.056504 4.893906 2.620124 3.862454 1.459624 3.202618 2.533891 3.806405 0.000000 6.044876 5.762033 2.515537 3.400250 3.764583 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0.00963 1.17439 0.81410 0.75629 0.51668 0.83902 0.83848 0.94324 0.09951 0.10419 0.14585 1.17438 0.81414 0.75477 0.52715 0.85187 0.85213 0.91847 0.17433 0.18656 -0.00190 1.17438 0.81407 0.75361 0.52589 0.90079 0.90126 0.82234 0.17576 -0.01057 0.19202 1.17437 0.81407 0.75358 0.52428 0.88377 0.91945 0.82288 0.02918 0.15381 0.18267 1.17439 0.81411 0.75677 0.52412 0.88978 0.91526 0.81251 0.10619 0.11052 0.13854 0.50941 0.24537 0.50708 0.23823 0.50386 0.22758 0.52098 0.23658 0.51794 0.22853 0.51096 0.19068 0.52038 0.22720 0.51968 0.25094 0.51910 0.25073 0.46515 0.14883 0.51926 0.24802 0.51934 0.24976 0.51947 0.25119 0.51955 0.24695 -0.3529 -2.2806 0.7595 2.4295 -104.2745 -115.5996 -103.0250 4.3436 -5.0302 -0.6121 3.3585 -7.9665 4.6080 4.3436 -5.0302 -0.6121 15.7789 -68.6021 0.7564 27.8635 -26.1238 -12.6211 -13.7165 4.8934 6.3453 -11.1230 -3224.0077 -2950.4331 -546.8877 -0.5870 -38.4748 87.5627 12.9416 44.4621 47.7963 -849.0654 -624.6922 -504.1178 20.5377 -2.6909 26.7821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808098 0.000000 3.749354 3.703833 0.000000 3.719686 2.525315 1.570901 0.000000 2.503344 3.565054 1.543705 2.475532 0.000000 4.818025 4.761714 1.534468 2.566328 2.594494 0.000000 1.385368 2.404627 2.386028 2.419819 1.382926 3.533587 0.000000 2.449170 1.270776 2.452348 1.519114 2.372459 3.586359 1.470456 0.000000 3.157082 4.921708 2.649562 3.890001 1.465745 3.282615 2.555055 3.794843 0.000000 6.156274 5.900839 2.555844 3.475070 3.814863 1.417629 4.834360 4.756716 4.314676 0.000000 4.851814 4.997108 2.574156 3.320151 3.064237 1.417790 3.782338 3.956452 3.612550 2.439594 0.000000 2.992397 5.411613 3.954327 4.975459 2.520463 4.612644 3.047108 4.492994 1.430431 5.708564 4.689536 0.000000 4.573392 6.076520 3.048338 4.557132 2.516909 3.259497 3.824905 4.861719 1.427764 3.874457 3.758919 2.451760 0.000000 7.261960 7.004553 3.862067 4.679003 4.994153 2.461961 5.994618 5.918388 5.353848 1.413323 2.823630 6.672432 4.783427 0.000000 6.190905 6.259798 3.871443 4.563215 4.443348 2.458201 5.179992 5.293957 4.801682 2.817886 1.412351 5.819926 4.686450 2.443267 0.000000 7.280991 7.162981 4.380998 5.130246 5.252672 2.847766 6.142017 6.146968 5.562127 2.448848 2.452050 6.724639 5.138756 1.413805 1.414596 0.000000 4.318132 6.816465 5.115893 6.283991 3.810217 5.593181 4.453715 5.892507 2.466381 6.525627 5.630158 1.408403 2.821939 7.363909 6.578871 7.391452 0.000000 5.530570 7.354843 4.456508 5.960343 3.809746 4.547953 5.017886 6.178547 2.467748 5.007875 4.887619 2.827004 1.408414 5.716369 5.607475 5.992445 2.444788 0.000000 5.434799 7.680865 5.327894 6.708190 4.321780 5.576178 5.279273 6.620503 2.856169 6.240498 5.722829 2.451931 2.448737 6.958778 6.494333 7.077761 1.415504 1.415011 0.000000 4.407691 4.379265 1.108400 2.195330 2.169508 2.147424 3.107321 3.180086 2.932549 2.615646 3.436462 4.280701 2.996873 4.021836 4.596360 4.834889 5.300452 4.334413 5.331548 0.000000 4.385202 2.886449 2.235129 1.105316 3.225194 3.305247 3.164177 2.164409 4.563299 3.886837 4.277134 5.662957 5.120444 5.147904 5.447654 5.817953 6.936633 6.503171 7.304993 2.344424 0.000000 4.416116 2.888514 2.234001 1.104004 3.257492 2.580175 3.186398 2.168763 4.628918 3.377740 3.071747 5.726942 5.212234 4.344703 4.109614 4.653822 7.021728 6.611275 7.409535 2.959870 1.775961 0.000000 6.486629 6.119858 2.748702 3.603741 4.105911 2.178617 5.133820 4.985138 4.606135 1.097882 3.435285 6.035451 4.077494 2.177163 3.915763 3.441474 6.830329 5.188849 6.482196 2.364883 3.708020 3.686046 0.000000 4.064893 4.472332 2.780536 3.341344 2.766737 2.178709 3.199019 3.534417 3.354976 3.434609 1.096503 4.182627 3.870413 3.920079 2.176732 3.443536 5.212207 4.968977 5.555391 3.799614 4.414386 3.184469 4.342972 0.000000 2.207800 4.896705 4.276751 4.987668 2.735543 5.079812 2.724807 4.185366 2.183657 6.307869 5.056578 1.093114 3.442991 7.308222 6.255548 7.289848 2.173470 3.920110 3.441924 4.735434 5.691608 5.733531 6.662574 4.361569 0.000000 5.119810 6.140381 2.667039 4.233872 2.743081 2.631725 4.124945 4.876125 2.189249 2.935207 3.405521 3.448716 1.094075 3.869670 4.234307 4.436001 3.915868 2.163847 3.433699 2.438262 4.709456 4.794665 3.049961 3.814120 4.355278 0.000000 8.265740 7.916627 4.732334 5.511242 5.936036 3.451512 6.970504 6.841494 6.243423 2.177701 3.919530 7.584167 5.525864 1.095915 3.438538 2.180010 8.198945 6.351588 7.665516 4.703256 5.825576 5.178329 2.503343 5.015976 8.274626 4.532609 0.000000 6.535808 6.718905 4.747633 5.338490 5.099335 3.447840 5.693712 5.863883 5.385882 3.913809 2.175385 6.210931 5.375378 3.437509 1.095944 2.179273 6.909549 6.175083 6.901174 5.562706 6.294604 4.828009 5.011690 2.501886 6.563389 5.078908 4.346209 0.000000 1.002494 2.257821 4.266045 3.858864 3.257966 5.362715 1.927211 2.386147 4.106864 6.693519 5.380431 3.990955 5.503979 7.799313 6.702747 7.807472 5.298658 6.512600 6.434749 4.947570 4.435837 4.465222 7.007167 4.573007 3.157595 5.966864 8.800971 7.014466 0.000000 8.293875 8.163871 5.476547 6.183658 6.319036 3.943415 7.193717 7.189999 6.557636 3.443143 3.445181 7.663899 6.065262 2.181797 2.182413 1.095651 8.240982 6.787489 7.855055 5.909178 6.855546 5.635388 4.347605 4.348304 8.243892 5.375624 2.514918 2.513304 8.812341 0.000000 4.694509 7.377910 6.083375 7.143641 4.687883 6.602058 5.111966 6.580015 3.455501 7.587825 6.542128 2.169520 3.917687 8.407396 7.472538 8.359226 1.095750 3.438909 2.179875 6.308804 7.803454 7.884870 7.912028 6.014594 2.497603 5.011609 9.260488 7.703068 5.611013 9.180592 0.000000 6.577291 8.245297 5.076973 6.631260 4.686404 4.972390 5.968570 7.030195 3.456641 5.141622 5.374917 3.922622 2.171253 5.687404 5.895854 6.046163 3.439249 1.095622 2.179935 4.821712 7.108335 7.225197 5.245246 5.634503 5.015730 2.484801 6.159838 6.497245 7.547610 6.738772 4.346690 0.000000 6.432359 8.755947 6.396408 7.796736 5.417526 6.574002 6.355237 7.710538 3.951926 7.146427 6.680978 3.444365 3.441683 7.767450 7.337366 7.859383 2.183765 2.182791 1.095756 6.353209 8.377262 8.489579 7.370904 6.535351 4.346560 4.336519 8.406923 7.687182 7.426366 8.555705 2.514772 2.514336 0.000000 0.4208819 0.3502653 0.2178442 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= 214 214 214 214 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9264 LenP2D= 30627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.92D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.281860084905 -805.388158306409 -0.106298221504 -805.510476963794 -0.122318657385 -804.802002554965 0.708474408829 -805.507060125307 -0.705057570342 -805.585127138500 -0.078067013194 -805.585734629802 -0.000607491301 -805.585916886556 -0.000182256755 -805.585930546712 -0.000013660156 -805.585813696750 0.000116849963 -805.585813954460 -0.000000257711 -805.585814041740 -0.000000087280 -805.585814252591 -0.000000210851 -805.585814285998 -0.000000033406 -805.585814287730 -0.000000001733 -805.585814287746 -0.000000000016 -805.585814287762 -0.000000000016 -805.585814288 17 8.023970396085e+02 -4.539927153193e+03 1.600063236184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38840335e-01 -8.97238127e-01 2.98799418e-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 8 8 6 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 0.013722845 0.021210480 -0.013341429 -0.001178492 0.085760594 -0.025962761 0.004832099 0.003522305 0.008032722 -0.009455937 -0.000977098 0.005775108 -0.007809266 -0.012639265 0.009775127 0.005305140 0.000166853 0.007958580 -0.015389388 0.012572709 0.002840981 0.015435071 -0.084406223 0.019447356 -0.007694553 0.011655515 0.000107867 -0.001072002 -0.000349005 0.002610381 0.003033069 0.003290972 -0.004629043 0.010336445 0.007345499 -0.009745093 -0.006410946 -0.003639471 0.005477639 -0.007219296 -0.005034942 0.006768777 -0.000225592 -0.000619623 -0.009946831 -0.006904365 -0.007410265 -0.004023640 0.006655133 0.003259168 -0.005603209 -0.003550262 -0.007332841 0.005864352 0.006641176 -0.009347034 0.000241035 -0.003791044 -0.000328202 -0.006084669 0.001997175 0.001758428 0.000404600 0.003023687 -0.000277674 -0.000720815 0.001251939 0.001640645 0.005876124 0.002894446 0.001797437 -0.002004472 -0.001005118 -0.001137393 0.001404452 -0.002687419 -0.000046438 0.001508015 -0.003100726 -0.002643882 0.002821478 -0.000155003 -0.000981969 -0.004489590 -0.000452944 -0.005344235 0.001830724 -0.003130567 -0.003668150 -0.001862549 0.003827308 0.000343499 -0.002562535 -0.001008678 -0.003903302 0.002406071 0.003286065 -0.004237095 -0.000174753 0.085760594 0.013919069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.598071228041 -805.598089103486 -0.000017875445 -805.598089126101 -0.000000022615 -805.598089163938 -0.000000037836 -805.598089192001 -0.000000028063 -805.598089193673 -0.000000001672 -805.598089194142 -0.000000000469 -805.598089194164 -0.000000000022 -805.598089194172 -0.000000000008 -805.598089194 9 8.015161096210e+02 -4.502510285300e+03 1.581792634865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85945 0.94782 0.89823 1.15854 1.07313 1.22587 0.39977 0.27932 0.45238 1.13255 0.85915 0.97613 0.86827 1.25018 1.05429 1.05766 0.43788 0.23640 0.36994 1.17428 0.81395 0.71468 0.70279 0.85185 0.86657 0.91640 0.04220 0.08464 0.22020 1.17425 0.81409 0.72354 0.66583 0.91375 0.85223 0.91966 0.18430 0.08099 0.21192 1.17439 0.81374 0.75233 0.42648 0.87505 0.90489 0.79586 -0.03784 -0.08304 0.09624 1.17442 0.81394 0.75473 0.40314 0.82952 0.82859 0.91662 0.03187 0.04016 -0.29963 1.17437 0.81381 0.76244 0.37834 0.80655 0.93628 0.81723 0.09868 0.12240 0.16826 1.17460 0.81381 0.79069 0.31853 0.87717 0.85273 0.74687 0.15199 0.06467 0.16802 1.17435 0.81381 0.75180 0.47211 0.89008 0.89502 0.82288 -0.10700 -0.09012 0.08631 1.17438 0.81405 0.75022 0.55642 0.84643 0.83881 0.93048 0.15790 0.16425 0.21988 1.17438 0.81401 0.75062 0.56179 0.85482 0.84045 0.92080 0.16663 0.18263 0.11231 1.17439 0.81397 0.75362 0.57859 0.87759 0.93541 0.79622 0.07197 0.14934 0.22101 1.17438 0.81392 0.75267 0.57077 0.91438 0.89441 0.80201 0.15678 0.05826 0.23108 1.17442 0.81414 0.75516 0.52717 0.84530 0.83428 0.92324 0.16886 0.16962 0.01291 1.17442 0.81413 0.75623 0.52775 0.83541 0.82733 0.93956 0.09786 0.11132 0.13856 1.17442 0.81416 0.75487 0.54022 0.84935 0.84114 0.91196 0.17716 0.18743 -0.00318 1.17441 0.81410 0.75370 0.53616 0.90719 0.89401 0.80529 0.16561 -0.01391 0.20069 1.17440 0.81410 0.75358 0.53523 0.88605 0.91586 0.80650 0.01522 0.15210 0.19740 1.17443 0.81414 0.75700 0.53820 0.89354 0.90908 0.79326 0.09520 0.10353 0.15978 0.51291 0.24213 0.50650 0.23726 0.50527 0.22529 0.51656 0.24930 0.51489 0.23882 0.51128 0.19427 0.51754 0.23450 0.51605 0.25692 0.51571 0.25708 0.46380 0.15167 0.51562 0.25433 0.51577 0.25556 0.51600 0.25716 0.51572 0.25351 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 O O C 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 -0.426814 -0.242445 -0.387570 -0.540561 0.281904 0.506635 -0.078363 0.040924 0.290781 -0.452822 -0.378442 -0.372102 -0.368666 -0.225105 -0.222578 -0.247518 -0.237252 -0.250439 -0.238158 0.244965 0.256245 0.269442 0.234145 0.246290 0.294447 0.247957 0.227024 0.227211 0.384534 0.230056 0.228667 0.226838 0.230772 0.00000 -2.26580229e-01 -1.22136687e+00 4.36251786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5759 -3.1044 1.1088 3.3464 -103.1161 -118.1404 -104.0108 3.1353 -3.9015 0.1405 5.3063 -9.7179 4.4116 3.1353 -3.9015 0.1405 18.1486 -81.0517 3.4069 22.4633 -34.2093 -12.1091 -18.3874 3.9788 12.4025 -10.0107 -3380.8683 -3032.7087 -545.0586 -21.1402 -43.7743 46.9601 44.8617 33.8749 74.7490 -890.0838 -664.6498 -516.4248 31.9980 -2.8502 23.0394 0 -805.5980892 6.02E-9 2.414E-5 3.9451137,-7.22504,3.2799262,2.3310229,-2.9006658,0.1044289 C01 [X(C17H14O2)] -0.2265802 -1.2213669 0.4362518 @ 0.000054341 -0.000007534 -0.000033425 -0.000023751 0.000068827 -0.000020596 -0.000004294 0.000065335 -0.000006192 -0.000064414 -0.000072853 0.000019471 0.000011963 -0.000038069 0.000009360 0.000003174 -0.000004178 -0.000046628 -0.000103259 0.000017614 0.000045838 0.000088366 -0.000065222 -0.000013880 0.000007803 0.000011155 -0.000009156 -0.000016962 0.000004124 0.000001352 -0.000004037 -0.000007917 0.000011823 0.000004246 -0.000013967 0.000002429 0.000006793 -0.000001193 0.000005778 0.000008118 0.000006124 0.000001208 -0.000004813 -0.000007891 0.000013968 0.000010168 0.000006941 -0.000001161 -0.000010999 -0.000012029 0.000014787 0.000000871 0.000007667 0.000001597 -0.000003691 0.000011300 0.000000500 0.000005725 -0.000007050 0.000008344 0.000022071 0.000011849 -0.000011824 0.000011670 0.000004163 -0.000006602 -0.000001867 0.000001782 -0.000007172 -0.000004291 -0.000006953 0.000002290 -0.000001856 -0.000006087 0.000003663 0.000004948 0.000002139 -0.000000304 0.000003794 0.000005650 -0.000001460 0.000002311 -0.000003578 0.000007301 0.000003050 0.000015444 -0.000013031 0.000003151 0.000004171 0.000004483 -0.000004861 -0.000002814 0.000004584 0.000001484 0.000007271 0.000004839 -0.000004953 0.000005776 0.000007814 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000223852 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29977.inp" -scrdir="/scratch/" chk=000223852-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 000223852 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 16 16 12 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 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 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 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 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| 0.000174 0.000051 0.055978 0.015839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.361792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.6034956444 218 512 218 66 66 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 33 33 33 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 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808098 0.000000 3.749354 3.703833 0.000000 3.719685 2.525315 1.570901 0.000000 2.503344 3.565054 1.543705 2.475532 0.000000 4.818024 4.761714 1.534467 2.566328 2.594494 0.000000 1.385368 2.404627 2.386028 2.419818 1.382926 3.533587 0.000000 2.449170 1.270776 2.452348 1.519114 2.372459 3.586358 1.470456 0.000000 3.157081 4.921708 2.649563 3.890001 1.465746 3.282615 2.555054 3.794843 0.000000 6.156274 5.900839 2.555844 3.475070 3.814863 1.417629 4.834360 4.756716 4.314676 0.000000 4.851814 4.997108 2.574156 3.320152 3.064238 1.417790 3.782338 3.956453 3.612551 2.439594 0.000000 2.992397 5.411613 3.954328 4.975459 2.520463 4.612644 3.047108 4.492994 1.430431 5.708564 4.689537 0.000000 4.573391 6.076520 3.048338 4.557132 2.516908 3.259497 3.824904 4.861718 1.427764 3.874457 3.758920 2.451759 0.000000 7.261959 7.004553 3.862067 4.679003 4.994154 2.461961 5.994617 5.918388 5.353849 1.413322 2.823630 6.672432 4.783427 0.000000 6.190904 6.259798 3.871442 4.563214 4.443348 2.458200 5.179991 5.293957 4.801683 2.817885 1.412350 5.819927 4.686450 2.443267 0.000000 7.280990 7.162981 4.380998 5.130246 5.252672 2.847765 6.142016 6.146967 5.562127 2.448848 2.452049 6.724639 5.138756 1.413805 1.414596 0.000000 4.318132 6.816465 5.115893 6.283991 3.810217 5.593181 4.453715 5.892507 2.466380 6.525627 5.630159 1.408403 2.821939 7.363910 6.578871 7.391452 0.000000 5.530570 7.354843 4.456508 5.960342 3.809746 4.547953 5.017885 6.178547 2.467748 5.007875 4.887619 2.827003 1.408414 5.716369 5.607475 5.992445 2.444788 0.000000 5.434798 7.680864 5.327894 6.708190 4.321780 5.576179 5.279272 6.620503 2.856169 6.240498 5.722829 2.451930 2.448737 6.958779 6.494334 7.077761 1.415504 1.415012 0.000000 4.407691 4.379265 1.108400 2.195330 2.169508 2.147424 3.107321 3.180085 2.932549 2.615646 3.436463 4.280702 2.996873 4.021836 4.596360 4.834889 5.300452 4.334413 5.331548 0.000000 4.385202 2.886448 2.235130 1.105315 3.225195 3.305247 3.164177 2.164408 4.563299 3.886838 4.277135 5.662957 5.120445 5.147904 5.447654 5.817953 6.936633 6.503171 7.304993 2.344424 0.000000 4.416115 2.888514 2.234001 1.104004 3.257492 2.580174 3.186398 2.168763 4.628918 3.377740 3.071747 5.726942 5.212233 4.344702 4.109613 4.653822 7.021728 6.611274 7.409535 2.959870 1.775961 0.000000 6.486628 6.119858 2.748702 3.603741 4.105912 2.178617 5.133820 4.985138 4.606136 1.097882 3.435286 6.035452 4.077495 2.177162 3.915763 3.441473 6.830330 5.188849 6.482197 2.364883 3.708020 3.686046 0.000000 4.064893 4.472332 2.780536 3.341343 2.766737 2.178709 3.199018 3.534417 3.354976 3.434609 1.096503 4.182627 3.870413 3.920079 2.176732 3.443536 5.212207 4.968976 5.555391 3.799615 4.414385 3.184469 4.342972 0.000000 2.207800 4.896706 4.276751 4.987667 2.735542 5.079812 2.724807 4.185366 2.183656 6.307869 5.056578 1.093114 3.442991 7.308222 6.255548 7.289848 2.173470 3.920110 3.441923 4.735434 5.691608 5.733530 6.662574 4.361569 0.000000 5.119810 6.140381 2.667039 4.233872 2.743081 2.631725 4.124945 4.876125 2.189249 2.935207 3.405521 3.448717 1.094075 3.869670 4.234307 4.436000 3.915869 2.163847 3.433699 2.438262 4.709456 4.794664 3.049961 3.814120 4.355279 0.000000 8.265739 7.916627 4.732333 5.511242 5.936037 3.451512 6.970504 6.841494 6.243423 2.177701 3.919530 7.584167 5.525865 1.095915 3.438538 2.180010 8.198946 6.351588 7.665517 4.703256 5.825576 5.178329 2.503342 5.015976 8.274626 4.532608 0.000000 6.535807 6.718905 4.747632 5.338490 5.099335 3.447839 5.693711 5.863883 5.385882 3.913809 2.175385 6.210931 5.375377 3.437509 1.095944 2.179273 6.909549 6.175082 6.901173 5.562706 6.294603 4.828009 5.011690 2.501886 6.563389 5.078908 4.346209 0.000000 1.002494 2.257822 4.266045 3.858863 3.257965 5.362714 1.927211 2.386147 4.106863 6.693519 5.380431 3.990954 5.503978 7.799313 6.702747 7.807472 5.298657 6.512600 6.434747 4.947570 4.435837 4.465221 7.007166 4.573007 3.157595 5.966863 8.800971 7.014466 0.000000 8.293874 8.163871 5.476546 6.183658 6.319036 3.943415 7.193717 7.189999 6.557636 3.443144 3.445181 7.663899 6.065263 2.181798 2.182413 1.095652 8.240982 6.787488 7.855055 5.909178 6.855546 5.635388 4.347605 4.348304 8.243892 5.375624 2.514918 2.513304 8.812341 0.000000 4.694509 7.377910 6.083375 7.143640 4.687882 6.602058 5.111966 6.580015 3.455500 7.587824 6.542128 2.169520 3.917686 8.407396 7.472538 8.359225 1.095750 3.438909 2.179874 6.308804 7.803454 7.884869 7.912028 6.014593 2.497603 5.011609 9.260488 7.703067 5.611012 9.180591 0.000000 6.577291 8.245297 5.076973 6.631260 4.686404 4.972391 5.968570 7.030195 3.456642 5.141622 5.374918 3.922622 2.171253 5.687405 5.895855 6.046164 3.439249 1.095623 2.179936 4.821712 7.108335 7.225197 5.245247 5.634504 5.015730 2.484802 6.159838 6.497245 7.547609 6.738772 4.346690 0.000000 6.432359 8.755947 6.396408 7.796737 5.417526 6.574003 6.355237 7.710538 3.951926 7.146428 6.680978 3.444365 3.441683 7.767450 7.337366 7.859383 2.183765 2.182792 1.095757 6.353209 8.377263 8.489579 7.370905 6.535351 4.346560 4.336519 8.406924 7.687182 7.426365 8.555706 2.514772 2.514337 0.000000 C17H14O2 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 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,4,6,9,3,8,5,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s4s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4208820 0.3502653 0.2178442 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= 10153 NPrTT= 52444 LenC2= 9264 LenP2D= 30627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.92D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.317261179856 -805.410436880750 -0.093175700894 -805.476497794503 -0.066060913754 -804.842265833366 0.634231961137 -805.542088864098 -0.699823030732 -805.594277971518 -0.052189107420 -805.597146043990 -0.002868072472 -805.597916842033 -0.000770798043 -805.597946773624 -0.000029931591 -805.597959306299 -0.000012532676 -805.598132722582 -0.000173416283 -805.598132529927 0.000000192655 -805.598132912973 -0.000000383046 -805.598133092483 -0.000000179510 -805.598133112344 -0.000000019861 -805.598133112798 -0.000000000454 -805.598133112977 -0.000000000179 -805.598133112987 -0.000000000010 -805.598133113 18 8.015158694993e+02 -4.502509982814e+03 1.581792484557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185672. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.05D+03 2.74D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.91D+02 2.45D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 1.40D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.12D-03 2.17D-03. 80 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.04D-07 3.66D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.18D-11 2.14D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 2.44D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.163 4.734 250.094 -18.497 8.761 134.069 355.917 -0.696 598.619 -56.668 51.822 277.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2550.700S Sun Dec 3 02:37:25 2017 -18.80471 -18.76428 -9.99122 -9.97066 -9.93753 -9.93502 -9.92659 -9.92451 -9.91734 -9.91369 -9.91362 -9.91245 -9.91239 -9.91182 -9.91180 -9.91148 -9.91026 -9.90955 -9.90669 -0.99081 -0.94798 -0.80608 -0.78229 -0.77098 -0.70455 -0.69555 -0.68048 -0.67916 -0.65264 -0.62292 -0.56992 -0.55600 -0.55191 -0.53666 -0.53107 -0.50719 -0.47294 -0.46683 -0.43633 -0.43526 -0.43088 -0.41403 -0.40450 -0.40234 -0.39355 -0.37940 -0.37834 -0.37015 -0.36594 -0.36226 -0.35080 -0.34807 -0.33139 -0.32936 -0.32201 -0.31220 -0.30863 -0.30268 -0.29910 -0.29495 -0.25763 -0.23318 -0.23273 -0.22777 -0.21500 -0.19895 -0.10435 -0.04736 -0.04593 -0.03872 -0.02923 0.02934 0.04324 0.08169 0.08364 0.08881 0.09137 0.10663 0.10849 0.11740 0.12552 0.12740 0.13426 0.13711 0.13922 0.14864 0.15522 0.16202 0.16862 0.17392 0.18284 0.19516 0.20356 0.20506 0.21405 0.21898 0.23054 0.23348 0.24683 0.24923 0.25235 0.26171 0.26607 0.26940 0.28369 0.29194 0.30372 0.30816 0.31086 0.31921 0.32667 0.33752 0.34008 0.34207 0.34598 0.34764 0.36026 0.36153 0.36621 0.36891 0.37580 0.37738 0.38462 0.38908 0.39823 0.40834 0.41302 0.41550 0.42216 0.42552 0.43305 0.43815 0.45078 0.45621 0.46288 0.47162 0.47554 0.49065 0.50382 0.51333 0.52219 0.52863 0.53558 0.54685 0.55838 0.57880 0.59022 0.60845 0.61058 0.61718 0.62530 0.62945 0.64183 0.65938 0.67047 0.68064 0.69509 0.71056 0.72094 0.73432 0.75866 0.77919 0.80325 0.82082 0.84991 0.87153 0.88469 0.90507 0.91294 0.91796 0.92659 0.94121 0.95595 0.97413 0.98944 1.01136 1.01345 1.02874 1.03161 1.06162 1.06402 1.09113 1.10757 1.12074 1.14282 1.14742 1.17936 1.22411 1.25234 1.27337 1.29019 1.33527 1.38807 1.44117 1.48560 1.51351 1.52994 1.67508 1.73792 22.26691 22.36386 22.46087 22.52933 22.53936 22.55111 22.55986 22.60101 22.62059 22.64494 22.67341 22.68436 22.68641 22.70314 22.76437 22.77294 22.79152 41.51067 41.54238 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 O O C 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 -0.426833 -0.242432 -0.387716 -0.540421 0.281565 0.506572 -0.078239 0.040885 0.290840 -0.452795 -0.378388 -0.371886 -0.368769 -0.225051 -0.222599 -0.247545 -0.237262 -0.250358 -0.238193 0.245002 0.256238 0.269420 0.234173 0.246299 0.294393 0.247997 0.227010 0.227220 0.384531 0.230084 0.228659 0.226817 0.230782 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 O O C C C C C C C C C C C C C C C C C -0.042302 -0.242432 -0.142715 -0.014763 0.281565 0.506572 -0.078239 0.040885 0.290840 -0.218622 -0.132089 -0.077493 -0.120773 0.001960 0.004621 -0.017461 -0.008603 -0.023541 -0.007411 0.00000 4.41408212e-01 -1.19244636e+00 -3.42368069e-01 2.06163248e+02 4.73372923e+00 2.50094322e+02 -1.84966187e+01 8.76072261e+00 1.34069445e+02 0.0004 0.0006 0.0006 1.1159 5.4179 8.9350 31.1186 38.3681 46.8761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0555 38.3473 46.8443 64.4486 87.2331 138.3544 156.0537 183.8111 247.9966 266.8913 275.7201 318.6411 334.9525 365.1583 403.1503 403.5231 429.4434 492.8391 549.5412 571.6388 594.5544 606.1544 612.9913 613.7462 620.6297 652.0692 670.1600 695.0556 706.0626 740.9615 774.2625 792.1301 794.8798 851.1710 855.5411 883.0835 921.5833 932.2159 942.9998 978.9126 984.3573 987.4690 989.6483 994.9372 999.0039 1004.3867 1027.7504 1029.0462 1058.5065 1081.7280 1083.6510 1107.9947 1135.6491 1172.7334 1175.5329 1188.3330 1199.4044 1204.7732 1225.6478 1228.8791 1262.1375 1280.8103 1320.8645 1325.8837 1335.7479 1363.0453 1382.2996 1384.4159 1429.9817 1440.4863 1443.4128 1481.8811 1488.6543 1574.1466 1583.4231 1593.0475 1611.0976 1611.6450 1663.1562 2983.2453 3015.2972 3073.0232 3109.9318 3122.3421 3126.9112 3134.2130 3138.3807 3145.3152 3153.9944 3163.6279 3166.4965 3177.6242 3376.9068 4.0382 4.5949 4.0395 4.8683 7.4060 5.4279 3.7054 3.8132 4.3537 4.7518 5.9733 5.6307 5.1239 6.4561 2.8156 2.8288 3.9998 4.1554 4.0517 3.1454 3.5467 1.2980 5.3416 5.6806 5.0469 4.6296 5.9851 1.7188 1.6958 3.1546 1.9282 2.5207 4.1430 1.2563 1.2494 5.9687 1.4447 1.4696 2.2652 1.3967 1.8592 2.7417 5.7121 2.0603 1.8517 1.3264 2.1751 2.4688 2.5088 1.9311 2.1643 2.8460 1.2558 1.0555 1.0614 1.1110 2.0311 1.1645 1.3586 1.7295 1.4864 1.8151 2.0982 1.8930 1.3148 2.4722 7.2217 7.5940 1.1476 2.3872 1.9934 2.2773 2.2564 5.6796 10.4622 6.0793 5.8514 6.0889 7.5279 1.0831 1.0616 1.1010 1.0880 1.0861 1.0851 1.0906 1.0894 1.0957 1.0940 1.1014 1.0971 1.0969 1.0636 0.0023 0.0040 0.0052 0.0119 0.0332 0.0612 0.0532 0.0759 0.1578 0.1994 0.2675 0.3368 0.3387 0.5072 0.2696 0.2714 0.4346 0.5947 0.7209 0.6056 0.7387 0.2810 1.1826 1.2607 1.1454 1.1598 1.5837 0.4892 0.4981 1.0204 0.6810 0.9319 1.5423 0.5363 0.5388 2.7424 0.7229 0.7524 1.1868 0.7885 1.0614 1.5751 3.2961 1.2016 1.0888 0.7884 1.3536 1.5403 1.6561 1.3314 1.4974 2.0585 0.9543 0.8553 0.8642 0.9244 1.7215 0.9959 1.2024 1.5388 1.3951 1.7544 2.1568 1.9607 1.3821 2.7062 8.1301 8.5754 1.3826 2.9185 2.4470 2.9465 2.9462 8.2920 15.4549 9.0900 8.9486 9.3181 12.2685 5.6792 5.6869 6.1261 6.2000 6.2388 6.2508 6.3123 6.3218 6.3866 6.4119 6.4946 6.4813 6.5258 7.1462 0.2563 0.8014 0.1172 0.3830 0.1465 0.3515 4.1346 0.3525 0.1019 2.0204 22.9406 0.4778 2.3462 4.4170 0.1142 0.0471 4.2145 3.9287 2.8671 5.9352 42.5420 91.9277 1.8673 1.6782 0.7146 8.3634 0.5852 67.5408 47.0824 33.9738 35.2546 34.7249 12.9652 0.6226 0.1223 10.8890 3.0253 3.3480 14.2418 0.0717 0.6212 2.5627 5.1773 6.0097 5.3954 0.9559 11.3981 4.7487 4.9128 9.1088 42.9851 56.8233 16.1084 0.1890 1.9833 0.1703 15.1320 4.0223 8.7702 88.0437 8.9027 33.9276 66.9633 87.2850 1.6365 173.4748 1.2304 57.9951 19.9404 15.6255 6.6771 18.4005 7.5863 69.4375 410.8743 2.5473 12.7998 7.8457 45.2683 15.2675 10.8083 5.9078 9.5268 2.1279 0.4093 8.1025 12.9767 34.5703 30.7691 25.7406 15.4420 12.6079 87.6711 8 8 6 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 -0.05 0.04 -0.10 -0.04 0.04 -0.07 0.01 0.02 0.03 0.03 0.01 0.07 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.04 -0.02 0.03 -0.02 0.01 0.02 0.02 0.10 0.16 -0.02 -0.10 -0.22 -0.01 0.01 0.02 0.03 0.02 0.01 0.05 0.09 0.13 -0.04 -0.11 -0.25 -0.03 -0.01 -0.08 -0.05 0.03 0.01 0.06 0.04 0.01 0.07 0.04 0.00 0.08 0.01 0.06 0.02 0.14 0.02 0.09 -0.02 -0.01 0.17 0.18 0.31 -0.01 -0.18 -0.35 0.00 0.00 0.02 0.01 0.02 0.02 0.04 0.17 0.27 -0.05 -0.20 -0.41 -0.04 -0.07 0.04 -0.13 -0.02 -0.10 -0.07 0.03 0.01 0.06 0.04 0.00 0.09 0.05 0.00 0.11 0.10 -0.02 0.12 0.12 -0.07 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