Gaussian 09 GINC-KIMIK2069 CBGUSER 000010654 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,22,23,24,16,17,18,19,20,12,13,7,10,11,8,9,5,6,14,15,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44OOO1O1C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s1s8;s2s9;s5;s6;s1s3s5;s2s4s6;s12s13;s8;s8;s9;s9;s17;s18;s19;s20;s21s22;s23s24;s7;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1355.inp" -scrdir="/scratch/" chk=000010654.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 12 12 12 12 12 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 14 11 15 14 15 7 12 14 7 13 15 27 10 17 18 11 19 20 28 29 30 31 16 32 16 33 34 21 35 22 36 23 37 24 38 25 39 25 40 26 41 26 42 43 44 1.4318 1.3682 1.4315 1.3682 1.2381 1.2381 1.3949 1.3949 1.4544 1.3949 1.395 1.4544 1.0857 1.5006 1.3904 1.3905 1.5005 1.3904 1.3905 1.0971 1.0971 1.097 1.0971 1.3948 1.087 1.3948 1.0868 1.0861 1.3948 1.0865 1.3949 1.0865 1.3949 1.0865 1.3948 1.0865 1.3947 1.0861 1.3949 1.0861 1.3947 1.086 1.395 1.0861 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 12 7 7 13 5 5 6 10 10 17 11 11 19 1 1 1 8 8 28 2 2 2 9 9 30 5 5 16 6 6 16 1 1 3 2 2 4 12 12 13 8 8 21 8 8 22 9 9 23 9 9 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 15 12 14 14 13 15 15 6 27 27 17 18 18 19 20 20 8 28 29 28 29 29 9 30 31 30 31 31 16 32 32 16 33 33 3 5 5 4 6 6 13 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 25 40 40 26 41 41 26 42 42 22 43 43 24 44 44 116.8591 116.8688 120.0014 120.0189 119.9796 119.9946 120.0404 119.9649 119.9957 120.0103 119.994 119.675 119.6845 120.6404 119.6744 119.6857 120.6399 109.0492 109.6315 109.6304 110.2994 110.3046 107.9111 109.052 109.6401 109.6348 110.3001 110.2917 107.9076 120.0049 121.1895 118.8056 120.0081 121.1863 118.8055 123.991 111.5666 124.4424 123.9813 111.5758 124.4429 119.9952 120.0013 120.0035 119.684 120.929 119.3867 119.6714 120.9312 119.3972 119.6837 120.9328 119.3833 119.6723 120.9346 119.3929 119.999 120.0091 119.9919 120.005 120.0038 119.9911 119.9985 120.0075 119.9939 120.0016 120.0132 119.9852 120.0001 119.9991 120.0007 120.004 120.0027 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 15 15 15 11 11 12 12 14 14 7 7 14 14 7 7 12 12 13 13 15 15 7 7 15 15 7 7 13 13 17 17 17 18 18 18 10 10 18 18 10 10 17 17 19 19 19 20 20 20 11 11 20 20 11 11 19 19 5 5 32 32 6 6 33 33 8 8 35 35 8 8 36 36 9 9 37 37 9 9 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 14 14 11 11 11 15 15 7 7 7 7 12 12 12 12 14 14 14 14 7 7 7 7 13 13 13 13 15 15 15 15 10 10 10 10 10 10 17 17 17 17 18 18 18 18 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 28 29 3 5 9 30 31 4 6 6 27 6 27 16 32 16 32 1 3 1 3 5 27 5 27 16 33 16 33 2 4 2 4 1 28 29 1 28 29 21 35 21 35 22 36 22 36 2 30 31 2 30 31 23 37 23 37 24 38 24 38 13 34 13 34 12 34 12 34 25 39 25 39 25 40 25 40 26 41 26 41 26 42 26 42 22 43 22 43 21 43 21 43 24 44 24 44 23 44 23 44 179.9992 59.1458 -59.1419 -0.0004 -179.9424 -179.9989 59.1399 -59.1513 0.0024 -179.9392 0.0 -179.9939 179.9599 -0.034 0.0 179.9961 -179.9599 0.0362 -0.0196 -179.9613 179.9403 -0.0014 -0.0048 179.9892 179.9735 -0.0326 0.0095 179.9899 -179.9688 0.0116 -0.0356 -179.9769 179.9427 0.0014 -89.9767 30.4671 149.5777 89.9942 -149.562 -30.4514 179.9903 0.1463 0.0197 -179.8243 -179.9857 -0.1429 -0.0152 179.8276 -89.9748 30.4818 149.5804 89.995 -149.5485 -30.4499 179.994 0.1428 0.0246 -179.8267 -179.9836 -0.1518 -0.0142 179.8176 0.0047 -179.9939 -179.9915 0.0099 -0.0095 179.9892 -179.9903 0.0083 -0.0195 -179.9159 179.8269 -0.0694 0.0104 179.9075 -179.8348 0.0623 -0.0256 -179.926 179.828 -0.0724 0.0048 179.903 -179.8297 0.0685 0.015 -179.8992 179.9113 -0.0028 -0.0104 179.9037 -179.9075 0.0066 0.0163 -179.894 179.9168 0.0065 -0.0059 179.9045 -179.9041 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 15666 LenP2D= 47958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00721 0.00759 0.01227 0.01273 0.01369 0.01620 0.01628 0.01903 0.01937 0.02111 0.02112 0.02152 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02162 0.02169 0.02169 0.02184 0.02188 0.02189 0.02208 0.02211 0.02227 0.02277 0.05061 0.05763 0.05897 0.06605 0.06938 0.07016 0.10612 0.11520 0.13807 0.13843 0.15297 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16036 0.18212 0.21793 0.21993 0.22000 0.22000 0.22002 0.22041 0.22135 0.22830 0.23477 0.23478 0.23605 0.24722 0.25000 0.25000 0.25000 0.25000 0.25003 0.25184 0.25575 0.27466 0.32274 0.32319 0.33340 0.34009 0.34010 0.34018 0.34329 0.35172 0.35195 0.35212 0.35220 0.35222 0.35227 0.35262 0.35266 0.35268 0.35271 0.35273 0.35277 0.35368 0.36615 0.37674 0.40751 0.41055 0.42297 0.42386 0.42484 0.42568 0.42743 0.43557 0.45631 0.46473 0.46484 0.46486 0.46489 0.46491 0.46581 0.46733 0.46895 0.47126 0.47225 0.50724 0.51321 0.57502 0.87797 0.88950 RFO step: Lambda=-2.04890334D-07. 1 2 3 0.00297095 0.00000395 0.00000000 0.00000184 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 2.84763 2.63802 2.84762 2.63802 2.37628 2.37628 2.67485 2.68272 2.82366 2.67485 2.68272 2.82366 2.06388 2.84809 2.67907 2.67896 2.84809 2.67907 2.67896 2.08672 2.08728 2.08672 2.08728 2.66538 2.06941 2.66538 2.06941 2.06861 2.66894 2.07256 2.66872 2.07253 2.66894 2.07256 2.66872 2.07253 2.67283 2.07036 2.67281 2.07025 2.67283 2.07036 2.67281 2.07025 2.07079 2.07079 2.01198 2.01198 2.09741 2.13087 2.05491 2.09740 2.13087 2.05491 2.08607 2.09856 2.09856 2.10255 2.10290 2.07774 2.10254 2.10290 2.07774 1.87826 1.87919 1.87529 1.96938 1.96673 1.89078 1.87827 1.87919 1.87528 1.96938 1.96673 1.89078 2.09590 2.06739 2.11990 2.09590 2.06739 2.11989 2.14592 1.95640 2.18087 2.14592 1.95640 2.18086 2.09369 2.09475 2.09475 2.10395 2.08523 2.09400 2.10436 2.08523 2.09359 2.10395 2.08523 2.09400 2.10436 2.08523 2.09359 2.09462 2.09347 2.09510 2.09434 2.09360 2.09525 2.09462 2.09347 2.09510 2.09434 2.09360 2.09525 2.09136 2.09588 2.09595 2.09136 2.09587 2.09595 3.06165 0.93399 -1.09926 -0.00315 3.13955 3.06146 0.93380 -1.09946 -0.00327 3.13968 -0.00104 3.14055 3.14158 0.00000 0.00209 -3.13966 -3.14049 0.00095 -0.01825 3.12448 3.12436 -0.01610 -0.00103 3.14055 -3.14159 0.00000 0.00208 -3.13966 -3.14050 0.00094 -0.01839 3.12460 3.12422 -0.01598 -1.57644 0.49418 2.64250 1.56398 -2.64859 -0.50027 3.13622 -0.00214 -0.00421 3.14061 -3.13592 0.00083 0.00451 3.14126 -1.57631 0.49431 2.64263 1.56412 -2.64844 -0.50012 3.13625 -0.00212 -0.00420 3.14062 -3.13595 0.00081 0.00450 3.14126 -0.00104 3.14055 3.14071 -0.00088 -0.00104 3.14055 3.14071 -0.00089 0.00179 3.14060 3.14014 -0.00424 -0.00240 3.14029 -3.13912 0.00357 0.00179 3.14059 3.14015 -0.00424 -0.00239 3.14030 -3.13913 0.00357 0.00038 3.13944 -3.13842 0.00063 -0.00008 -3.13914 3.14041 0.00136 0.00038 3.13943 -3.13842 0.00063 -0.00008 -3.13913 3.14041 0.00136 0.00005 -0.00008 0.00005 -0.00008 0.00005 0.00005 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00005 0.00003 0.00001 0.00005 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00005 0.00002 0.00005 0.00002 0.00001 0.00005 0.00001 0.00007 0.00001 0.00005 0.00001 0.00007 0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00006 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00000 0.00004 0.00000 0.00006 0.00000 0.00004 0.00000 0.00006 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00010 0.00012 -0.00006 -0.00006 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00005 0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00006 0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00006 -0.00002 0.00028 -0.00026 -0.00002 0.00028 -0.00026 0.00014 -0.00006 -0.00008 0.00014 -0.00006 -0.00008 0.00006 -0.00003 -0.00003 -0.00002 0.00007 -0.00005 -0.00003 0.00008 -0.00006 -0.00002 0.00007 -0.00005 -0.00003 0.00008 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00322 -0.00319 -0.00328 -0.00004 0.00014 -0.00323 -0.00320 -0.00329 0.00006 0.00003 0.00000 -0.00001 -0.00012 -0.00013 0.00001 -0.00016 0.00013 -0.00005 0.00113 0.00132 0.00102 0.00121 -0.00001 -0.00001 -0.00013 -0.00013 0.00002 -0.00016 0.00013 -0.00005 0.00124 0.00120 0.00113 0.00109 0.00108 0.00110 0.00109 0.00122 0.00124 0.00123 0.00016 0.00013 0.00002 -0.00001 -0.00016 -0.00015 -0.00002 -0.00002 0.00109 0.00111 0.00110 0.00123 0.00125 0.00124 0.00016 0.00013 0.00002 -0.00001 -0.00016 -0.00015 -0.00002 -0.00002 -0.00001 -0.00001 0.00018 0.00018 -0.00001 -0.00001 0.00018 0.00018 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00026 0.00016 0.00026 0.00016 -0.00010 -0.00010 0.00010 -0.00002 -0.00006 0.00010 -0.00002 -0.00006 0.00004 0.00008 0.00002 0.00000 0.00008 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00001 0.00007 -0.00001 0.00010 -0.00001 0.00007 -0.00001 0.00010 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00009 -0.00009 -0.00013 0.00005 0.00008 -0.00013 0.00005 0.00008 0.00016 -0.00008 -0.00008 -0.00013 0.00010 0.00004 -0.00013 0.00010 0.00004 0.00005 -0.00007 -0.00010 -0.00003 0.00002 0.00012 0.00005 -0.00007 -0.00010 -0.00003 0.00002 0.00012 0.00003 0.00024 -0.00027 0.00003 0.00024 -0.00027 0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00010 -0.00010 -0.00004 0.00011 -0.00008 0.00000 0.00010 -0.00010 -0.00003 0.00011 -0.00008 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00416 -0.00411 -0.00417 0.00016 0.00047 -0.00418 -0.00413 -0.00419 0.00022 0.00041 0.00002 0.00002 -0.00028 -0.00029 -0.00004 -0.00027 0.00025 0.00002 0.00274 0.00306 0.00244 0.00277 0.00002 0.00002 -0.00029 -0.00028 -0.00004 -0.00027 0.00025 0.00002 0.00280 0.00299 0.00250 0.00270 0.00165 0.00158 0.00174 0.00191 0.00184 0.00199 0.00028 0.00024 0.00003 -0.00001 -0.00030 -0.00025 -0.00004 0.00000 0.00167 0.00160 0.00175 0.00192 0.00185 0.00201 0.00028 0.00024 0.00003 -0.00001 -0.00030 -0.00026 -0.00004 0.00000 0.00002 0.00002 0.00026 0.00026 0.00002 0.00002 0.00026 0.00026 0.00000 0.00001 0.00004 0.00005 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00005 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 2.84789 2.63818 2.84788 2.63818 2.37618 2.37618 2.67495 2.68270 2.82360 2.67495 2.68270 2.82360 2.06393 2.84817 2.67909 2.67896 2.84817 2.67909 2.67896 2.08671 2.08728 2.08671 2.08728 2.66543 2.06943 2.66543 2.06943 2.06861 2.66901 2.07255 2.66882 2.07252 2.66900 2.07255 2.66882 2.07252 2.67287 2.07037 2.67284 2.07026 2.67287 2.07037 2.67284 2.07026 2.07080 2.07080 2.01189 2.01189 2.09728 2.13092 2.05499 2.09728 2.13092 2.05499 2.08623 2.09848 2.09848 2.10241 2.10300 2.07778 2.10241 2.10300 2.07778 1.87831 1.87912 1.87518 1.96935 1.96675 1.89090 1.87832 1.87912 1.87518 1.96935 1.96674 1.89090 2.09593 2.06763 2.11963 2.09593 2.06763 2.11962 2.14603 1.95632 2.18083 2.14603 1.95632 2.18083 2.09372 2.09473 2.09473 2.10395 2.08533 2.09390 2.10432 2.08534 2.09351 2.10395 2.08533 2.09390 2.10432 2.08534 2.09351 2.09460 2.09350 2.09508 2.09435 2.09363 2.09521 2.09461 2.09350 2.09508 2.09435 2.09362 2.09521 2.09136 2.09588 2.09594 2.09135 2.09588 2.09594 3.05748 0.92988 -1.10343 -0.00299 3.14003 3.05728 0.92967 -1.10364 -0.00306 3.14009 -0.00102 3.14057 3.14130 -0.00029 0.00205 -3.13993 -3.14024 0.00097 -0.01551 3.12755 3.12680 -0.01333 -0.00102 3.14057 3.14131 -0.00029 0.00205 -3.13993 -3.14025 0.00096 -0.01559 3.12759 3.12672 -0.01329 -1.57479 0.49576 2.64424 1.56589 -2.64675 -0.49827 3.13651 -0.00190 -0.00418 3.14060 -3.13622 0.00058 0.00447 3.14126 -1.57465 0.49591 2.64438 1.56604 -2.64659 -0.49812 3.13653 -0.00188 -0.00417 3.14060 -3.13624 0.00055 0.00446 3.14126 -0.00102 3.14057 3.14097 -0.00063 -0.00102 3.14057 3.14096 -0.00063 0.00179 3.14061 3.14018 -0.00419 -0.00237 3.14033 -3.13914 0.00356 0.00180 3.14060 3.14019 -0.00419 -0.00237 3.14034 -3.13914 0.00356 0.00037 3.13944 -3.13845 0.00063 -0.00008 -3.13915 3.14040 0.00133 0.00036 3.13943 -3.13845 0.00062 -0.00007 -3.13915 3.14041 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000023 0.009446 0.002971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.658300e-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 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 14 11 15 14 15 7 12 14 7 13 15 27 10 17 18 11 19 20 28 29 30 31 16 32 16 33 34 21 35 22 36 23 37 24 38 25 39 25 40 26 41 26 42 43 44 1.5069 1.396 1.5069 1.396 1.2575 1.2575 1.4155 1.4196 1.4942 1.4155 1.4196 1.4942 1.0922 1.5071 1.4177 1.4176 1.5071 1.4177 1.4176 1.1042 1.1045 1.1042 1.1045 1.4105 1.0951 1.4105 1.0951 1.0947 1.4123 1.0968 1.4122 1.0967 1.4123 1.0968 1.4122 1.0967 1.4144 1.0956 1.4144 1.0955 1.4144 1.0956 1.4144 1.0955 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 10 11 7 7 12 7 7 13 5 5 6 10 10 17 11 11 19 1 1 1 8 8 28 2 2 2 9 9 30 5 5 16 6 6 16 1 1 3 2 2 4 12 12 13 8 8 21 8 8 22 9 9 23 9 9 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 15 12 14 14 13 15 15 6 27 27 17 18 18 19 20 20 8 28 29 28 29 29 9 30 31 30 31 31 16 32 32 16 33 33 3 5 5 4 6 6 13 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 25 40 40 26 41 41 26 42 42 22 43 43 24 44 44 115.2782 115.278 120.1725 122.0897 117.7377 120.1724 122.0899 117.7377 119.523 120.2384 120.2386 120.467 120.4872 119.0458 120.4669 120.4874 119.0458 107.6163 107.6694 107.446 112.8372 112.6854 108.3335 107.6167 107.6695 107.4459 112.8372 112.6851 108.3335 120.0862 118.4526 121.4612 120.0864 118.4526 121.461 122.9523 112.0933 124.9544 122.9523 112.0934 124.9542 119.9594 120.0204 120.0202 120.5477 119.4748 119.9772 120.5707 119.4749 119.9539 120.5477 119.4748 119.9772 120.5707 119.4749 119.9538 120.0127 119.9467 120.0404 119.9967 119.9544 120.0488 120.0128 119.9468 120.0403 119.9967 119.9543 120.049 119.8259 120.0848 120.0892 119.8259 120.0847 120.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 14 14 14 10 10 15 15 15 11 11 12 12 14 14 7 7 14 14 7 7 12 12 13 13 15 15 7 7 15 15 7 7 13 13 17 17 17 18 18 18 10 10 18 18 10 10 17 17 19 19 19 20 20 20 11 11 20 20 11 11 19 19 5 5 32 32 6 6 33 33 8 8 35 35 8 8 36 36 9 9 37 37 9 9 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 14 14 11 11 11 15 15 7 7 7 7 12 12 12 12 14 14 14 14 7 7 7 7 13 13 13 13 15 15 15 15 10 10 10 10 10 10 17 17 17 17 18 18 18 18 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 8 28 29 3 5 9 30 31 4 6 6 27 6 27 16 32 16 32 1 3 1 3 5 27 5 27 16 33 16 33 2 4 2 4 1 28 29 1 28 29 21 35 21 35 22 36 22 36 2 30 31 2 30 31 23 37 23 37 24 38 24 38 13 34 13 34 12 34 12 34 25 39 25 39 25 40 25 40 26 41 26 41 26 42 26 42 22 43 22 43 21 43 21 43 24 44 24 44 23 44 23 175.4195 53.5137 -62.9831 -0.1804 179.8831 175.4087 53.5027 -62.9942 -0.1875 179.8904 -0.0599 179.9405 179.9994 -0.0002 0.1198 -179.889 -179.937 0.0543 -1.0454 179.0196 179.0125 -0.9225 -0.0592 179.9404 180.0002 -0.0002 0.1194 -179.8891 -179.9374 0.0541 -1.0534 179.0263 179.0046 -0.9157 -90.3233 28.3143 151.4042 89.6094 -151.7531 -28.6632 179.6924 -0.1226 -0.2412 179.9438 -179.675 0.0476 0.2585 179.9812 -90.3161 28.3218 151.4114 89.6174 -151.7447 -28.655 179.6937 -0.1215 -0.2408 179.944 -179.6765 0.0464 0.2579 179.9808 -0.0596 179.9404 179.9495 -0.0506 -0.0595 179.9405 179.9492 -0.0508 0.1027 179.9429 179.9168 -0.243 -0.1373 179.9256 -179.8586 0.2043 0.1028 179.9428 179.9171 -0.2429 -0.1371 179.9259 -179.8586 0.2043 0.022 179.8764 -179.818 0.0363 -0.0049 -179.8592 179.9322 0.0778 0.0215 179.876 -179.8183 0.0362 -0.0045 -179.859 179.9325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 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6.591464 2.539526 7.260758 6.878470 7.912155 4.567114 7.261142 7.949066 2.443592 0.000000 6.513772 3.281555 8.549961 5.030436 6.812013 5.514697 5.515224 6.850957 1.417703 7.417428 2.539319 7.895991 6.810565 7.328594 4.517925 7.893515 7.151035 6.418099 0.000000 6.387830 3.275247 8.492872 5.120292 6.788000 5.547225 5.490302 6.591597 1.417644 7.260918 2.539528 7.912404 6.878686 7.261341 4.567236 7.949312 6.418312 6.559406 2.443592 0.000000 4.508402 6.989531 6.408771 9.169516 6.700681 7.700323 6.492827 2.457627 6.831338 3.838667 7.647505 8.047008 8.895102 5.819253 7.989858 9.044976 1.412342 2.823910 7.046155 6.211521 0.000000 4.503620 6.871613 6.479354 9.115567 6.727051 7.678467 6.471152 2.457758 6.570269 3.838862 7.495038 8.104274 8.909034 5.857390 7.927547 9.093136 2.824313 1.412226 6.299456 6.357196 2.447651 0.000000 6.989520 4.508367 9.169411 6.408621 7.700215 6.700547 6.492748 6.831311 2.457626 7.647500 3.838664 8.894931 8.046808 7.989800 5.819160 9.044763 7.046197 6.211371 1.412341 2.823909 6.683508 5.794874 0.000000 6.871827 4.503695 9.115817 6.479461 7.678693 6.727219 6.471340 6.570463 2.457759 7.495250 3.838864 8.909279 8.104466 7.927774 5.857494 9.093365 6.299725 6.357269 2.824314 1.412227 5.795091 5.857492 2.447650 0.000000 5.010540 7.159740 7.031803 9.439130 7.235420 8.099347 6.921800 2.840372 6.691957 4.347511 7.685675 8.627914 9.363177 6.390846 8.272081 9.593773 2.448186 2.447882 6.626889 6.179744 1.414398 1.414390 6.051637 5.557365 0.000000 7.159866 5.010565 9.439222 7.031782 8.099422 7.235445 6.921867 6.692072 2.840372 7.685806 4.347511 9.363226 8.627916 8.272186 6.390855 9.593790 6.627067 6.179748 2.448187 2.447881 6.051770 5.557298 1.414399 1.414389 5.485558 0.000000 2.426687 2.426703 4.033534 4.033542 2.180234 2.180236 1.092161 4.200594 4.200636 3.850451 3.850469 3.448137 3.448135 2.778045 2.778053 3.930287 4.736955 4.660160 4.736923 4.660304 5.584750 5.519435 5.584758 5.519598 5.934824 5.934924 0.000000 2.121374 6.800871 2.602705 8.368412 4.058618 6.132822 4.745805 2.186937 7.967091 1.104246 8.082607 5.053133 6.829394 2.658120 7.147032 6.371338 2.717709 3.430348 8.298025 7.904958 4.109312 4.612567 8.554618 8.172952 4.884348 8.494614 4.456568 0.000000 2.118675 6.717952 2.731363 8.331418 4.096432 6.119044 4.730212 2.185307 7.809199 1.104543 7.982677 5.125513 6.849080 2.724047 7.102205 6.427463 3.428032 2.716843 7.850467 7.992995 4.609972 4.107933 8.069577 8.208237 4.882201 8.246170 4.402267 1.790719 0.000000 6.800900 2.121374 8.368392 2.602513 6.132787 4.058532 4.745786 7.967095 2.186937 8.082640 1.104246 6.829308 5.052988 7.147036 2.658039 6.371203 8.298105 7.904831 2.717734 3.430323 8.554645 8.172770 4.109324 4.612546 8.494508 4.884342 4.456620 8.811183 8.547348 0.000000 6.717922 2.118671 8.331448 2.731556 6.119091 4.096518 4.730243 7.809131 2.185302 7.982634 1.104543 6.849178 5.125654 7.102210 2.724124 6.427600 7.850484 7.992805 3.428050 2.716809 8.069546 8.208000 4.609980 4.107907 8.246008 4.882191 4.402240 8.547266 8.648459 1.790719 0.000000 4.032066 6.108267 2.534847 6.198038 2.167008 3.921262 3.437750 6.371870 8.364661 5.033753 7.595388 1.095087 3.444606 2.661236 5.414804 2.191094 7.090241 7.188316 8.877104 8.889019 8.408157 8.491015 9.817218 9.827744 9.036330 10.261852 4.337162 4.984496 5.091434 7.910576 7.926394 0.000000 6.108258 4.032063 6.198039 2.534839 3.921258 2.167007 3.437748 8.364652 6.371847 7.595383 5.033743 3.444605 1.095086 5.414800 2.661234 2.191092 8.877326 8.888760 7.089982 7.188525 9.817397 9.827483 8.407935 8.491192 10.261798 9.036311 4.337163 7.910661 7.926296 4.984312 5.091609 4.366906 0.000000 5.825282 5.825282 4.954202 4.954191 3.444352 3.444352 3.932790 8.254792 8.254777 7.116091 7.116083 2.175455 2.175454 4.669212 4.669209 1.094664 8.883559 8.957604 8.883274 8.957862 10.070328 10.135598 10.070082 10.135835 10.647355 10.647358 5.024951 7.202023 7.274718 7.201860 7.274875 2.529713 2.529707 0.000000 3.371400 6.697183 4.808538 8.573265 5.379259 6.768385 5.500380 2.177812 7.258401 2.743222 7.671430 6.570974 7.747115 4.393824 7.378409 7.660184 1.096753 3.437099 7.737553 6.766493 2.178416 3.921065 7.757343 6.787125 3.441931 7.298667 4.858859 2.507846 3.749301 8.598737 7.980034 6.788163 8.728102 8.599229 0.000000 3.359712 6.476437 4.973494 8.470020 5.437028 6.723713 5.454416 2.177745 6.816700 2.743577 7.398976 6.694437 7.775067 4.482624 7.257624 7.760389 3.437091 1.096734 6.494695 7.001694 3.920642 2.178046 6.363538 6.880792 3.441517 6.563317 4.724047 3.751840 2.508539 7.911710 8.226073 6.968609 8.747796 8.733965 4.342287 0.000000 6.697015 3.371277 8.572954 4.808220 6.768072 5.378927 5.500123 7.258227 2.177812 7.671274 2.743219 7.746703 6.570536 7.378170 4.393590 7.659716 7.737469 6.766188 1.096752 3.437099 7.757228 6.786779 2.178415 3.921065 7.298423 3.441931 4.858746 8.598562 7.979917 2.507900 3.749336 8.727675 6.787702 8.598713 8.337415 6.668065 0.000000 6.476677 3.359842 8.470374 4.973771 6.724064 5.437353 5.454711 6.816887 2.177745 7.399194 2.743581 7.775492 6.694839 7.257923 4.482843 7.760834 6.494967 7.001744 3.437091 1.096734 6.363738 6.880767 3.920641 2.178046 6.563358 3.441516 4.724239 7.911895 8.226316 3.751805 2.508482 8.748238 6.969011 8.734441 6.668441 7.523729 4.342287 0.000000 5.323304 7.503237 7.149070 9.645829 7.393951 8.290408 7.149735 3.448385 7.228522 4.715010 8.065605 8.706669 9.478105 6.572052 8.512784 9.660671 2.177125 3.919493 7.567554 6.418190 1.095588 3.441212 7.167449 5.938740 2.179982 6.352660 6.258442 4.811098 5.559844 9.037086 8.362394 9.074976 10.364747 10.673049 2.507255 5.016225 8.372489 6.443593 0.000000 5.315458 7.305549 7.260871 9.552939 7.435439 8.252960 7.113532 3.448437 6.783203 4.715152 7.805452 8.799633 9.500045 6.631345 8.407100 9.739584 3.919839 2.177054 6.288340 6.665001 3.441216 1.095528 5.626257 6.044822 2.180017 5.490046 6.153366 5.562705 4.810191 8.384026 8.596665 9.210307 10.380346 10.781213 5.016590 2.506840 6.708406 7.325257 4.347723 0.000000 7.503165 5.323243 9.645613 7.148845 8.290200 7.393729 7.149579 7.228437 3.448384 8.065541 4.715008 9.477802 8.706346 8.512642 6.571905 9.660316 7.567537 6.417987 2.177125 3.919491 7.167397 5.938475 1.095588 3.441210 6.352483 2.179982 6.258410 9.037006 8.362364 4.811119 5.559861 10.364425 9.074626 10.672643 8.372540 6.443338 2.507255 5.016224 7.724335 5.571032 0.000000 7.305850 5.315560 9.553322 7.261051 8.253299 7.435699 7.113806 6.783496 3.448437 7.805755 4.715153 9.500432 8.799950 8.407431 6.631504 9.739960 6.288714 6.665178 3.919840 2.177054 5.626587 6.044932 3.441217 1.095529 5.490225 2.180017 6.153576 8.384303 8.596986 5.562675 4.810153 10.380762 9.210609 10.781613 6.708854 7.325383 5.016591 2.506838 5.571415 6.300372 4.347723 0.000000 6.068381 7.782601 8.122842 10.096699 8.240268 8.939866 7.831607 3.936185 6.992627 5.443324 8.129290 9.643923 10.247225 7.455548 8.978353 10.558845 3.441457 3.441232 6.861433 6.363017 2.180646 2.180686 6.088870 5.520022 1.095813 5.361819 6.806319 5.960509 5.958328 8.935247 8.662253 10.090272 11.102580 11.624935 4.347474 4.347126 7.604094 6.789497 2.512171 2.512346 6.331774 5.323943 0.000000 7.782757 6.068411 10.096817 8.122821 8.939958 8.240301 7.831687 6.992786 3.936186 8.129458 5.443325 10.247289 9.643932 8.978483 7.455562 10.558871 6.861647 6.363081 3.441457 3.441233 6.089049 5.520024 2.180646 2.180686 5.361881 1.095814 6.806434 8.935394 8.662450 5.960501 5.958318 11.102651 10.090255 11.624946 7.604361 6.789520 4.347474 4.347126 6.331989 5.323837 2.512169 2.512349 5.030023 0.000000 0.1757281 0.1648885 0.0908687 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 15308 LenP2D= 46425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.70D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1148.12765367218 -1148.25925304970 -0.131599377525 -1148.32643533963 -0.067182289928 -1147.76841225863 0.558023081004 -1148.51325997981 -0.744847721179 -1148.55500770443 -0.041747724623 -1148.55696410622 -0.001956401795 -1148.55703069769 -0.000066591463 -1148.55704542327 -0.000014725584 -1148.55707462669 -0.000029203415 -1148.55708362836 -0.000009001674 -1148.55708035576 0.000003272600 -1148.55708439653 -0.000004040769 -1148.55708451692 -0.000000120389 -1148.55708451799 -0.000000001076 -1148.55708451800 -0.000000000006 -1148.55708451804 -0.000000000044 -1148.55708452 17 1.144608489272e+03 -6.948631835561e+03 2.520614030113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26127733e+00 -5.92768866e-04 2.14342820e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 6 6 6 6 6 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 1 1 1 1 0.003509470 0.021803050 0.000013784 0.003425619 -0.021972324 -0.000002987 -0.008667662 -0.028737489 0.000063798 -0.008645230 0.028670079 -0.000070569 0.002625054 0.006688471 -0.000010557 0.002529050 -0.006684762 -0.000014273 0.009371163 0.000078914 -0.000001833 -0.023004749 -0.005327337 0.000074443 -0.022922560 0.005311455 -0.000055016 0.017418841 -0.023403866 0.000003418 0.017504735 0.023483932 -0.000077205 -0.015740821 -0.007480873 0.000024114 -0.015598252 0.007443071 0.000007285 -0.003654115 0.003333913 -0.000069618 -0.003680603 -0.003287669 0.000080797 -0.007228278 -0.000040213 -0.000002217 0.003848937 0.000921119 -0.012317469 0.003898504 0.000937421 0.012202598 0.003855418 -0.000910482 0.012266429 0.003862181 -0.000945458 -0.012180949 0.005367057 0.001909742 -0.011169954 0.005414535 0.001920215 0.011090849 0.005297847 -0.001887120 0.011161994 0.005482217 -0.001941379 -0.010999247 0.011986319 0.003726603 0.000077355 0.012058500 -0.003757714 -0.000204838 0.002850427 -0.000015024 0.000005036 -0.003929689 -0.003788322 -0.004019449 -0.003915539 -0.003795662 0.004040368 -0.003938907 0.003818775 0.004065103 -0.003924141 0.003803095 -0.004040063 0.001519484 -0.007248658 0.000011683 0.001468265 0.007341555 -0.000019517 -0.005729672 0.000003099 -0.000003869 -0.004757342 -0.001459223 -0.004728778 -0.004742546 -0.001452104 0.004754057 -0.004762087 0.001461809 0.004720102 -0.004741502 0.001459821 -0.004734136 0.003284319 0.000857200 -0.005681616 0.003310936 0.000862471 0.005675737 0.003303946 -0.000868255 0.005718326 0.003290518 -0.000858689 -0.005659399 0.006595900 0.001750871 -0.000000147 0.006504455 -0.001724056 0.000006428 0.028737489 0.008207102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.57684635856 -1148.57688532067 -0.000038962110 -1148.57688498673 0.000000333940 -1148.57688549835 -0.000000511621 -1148.57688560992 -0.000000111571 -1148.57688562089 -0.000000010972 -1148.57688562095 -0.000000000057 -1148.57688562102 -0.000000000068 -1148.57688562 8 1.142872993583e+03 -6.812663361608e+03 2.453801700674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807370 -18.807370 -18.761192 -18.761191 -10.030903 -10.030883 -9.961118 -9.961117 -9.935954 -9.935954 -9.926490 -9.926477 -9.925286 -9.923534 -9.923533 -9.923452 -9.914955 -9.914955 -9.914369 -9.914369 -9.914200 -9.914200 -9.913921 -9.913920 -9.913795 -9.913795 -1.007418 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1.025911 1.029931 1.050763 1.091605 1.096882 1.097644 1.109403 1.115716 1.152769 1.161675 1.166640 1.171911 1.177294 1.199757 1.248049 1.250334 1.278413 1.290926 1.300684 1.314459 1.348547 1.376110 1.459571 1.485123 1.488465 1.665820 1.678148 1.762578 1.779274 22.257738 22.309887 22.313402 22.469131 22.499368 22.512230 22.514937 22.544358 22.546203 22.583921 22.590319 22.595414 22.600317 22.651216 22.651235 22.659694 22.661254 22.679562 22.704471 22.767857 22.770632 22.770799 41.513338 41.514542 41.554959 41.557441 29.115521 29.115606 29.117107 29.117134 15.954739 15.956951 15.957887 15.957900 15.953503 15.953117 15.954556 15.954291 15.953150 15.954904 15.954962 15.955444 15.956238 15.956245 15.954548 15.954561 15.955298 15.955311 15.956156 15.956186 15.955968 15.955980 2.476862 2.480781 2.804617 2.804552 1.523972 1.504683 1.504818 1.642850 1.591723 1.646517 1.655530 1.607323 1.607351 1.685491 1.715206 1.648049 1.621155 1.430551 1.430805 1.586261 1.526834 1.494991 1.818547 1.420664 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57.408422 57.412052 57.405001 57.408774 57.409955 57.406513 57.406539 57.399656 57.398672 57.399930 57.402766 57.387509 57.387472 57.395102 57.395293 57.389807 57.397876 57.381856 57.381363 57.381572 105.848740 105.849188 105.840187 105.839441 1.142872993583D+03 PT9715.200S 2017-04-17T01:01:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C 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 H H H H -0.257466 -0.257327 -0.245193 -0.245238 0.233778 0.233750 -0.439971 0.491312 0.491214 -0.427914 -0.427943 -0.357392 -0.357404 0.181063 0.181052 -0.210984 -0.403831 -0.403914 -0.403806 -0.403872 -0.230052 -0.230002 -0.230077 -0.230021 -0.229116 -0.229033 0.331361 0.230075 0.230078 0.230102 0.230055 0.277238 0.277318 0.243512 0.242118 0.242146 0.242110 0.242130 0.231714 0.231694 0.231751 0.231680 0.231696 0.231611 0.00000 -10.03088 -9.96112 -9.96112 -9.93595 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13244 0.85921 0.95367 0.90460 1.01776 1.13176 1.25377 0.21052 0.35056 0.46550 1.13244 0.85921 0.95367 0.90460 1.01766 1.13186 1.25377 0.21042 0.35065 0.46550 1.13253 0.85916 0.97486 0.86090 1.24888 1.10615 1.01995 0.41314 0.25598 0.38586 1.13253 0.85916 0.97486 0.86090 1.24899 1.10602 1.01995 0.41323 0.25588 0.38586 1.17434 0.81388 0.75291 0.46231 0.92038 0.89655 0.79715 -0.16686 -0.13319 0.24018 1.17434 0.81388 0.75291 0.46231 0.92036 0.89657 0.79715 -0.16677 -0.13328 0.24018 1.17439 0.81384 0.75267 0.62334 0.98028 0.90963 0.71319 0.21684 0.04625 0.19949 1.17437 0.81399 0.75584 0.39115 0.88828 0.78564 0.91870 -0.15801 0.17907 -0.22750 1.17437 0.81399 0.75584 0.39115 0.88826 0.78566 0.91870 -0.15790 0.17897 -0.22751 1.17440 0.81407 0.74462 0.70299 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0.07550 1.17442 0.81415 0.75643 0.51631 0.90770 0.76190 0.93406 0.01696 0.22904 0.11253 1.17442 0.81415 0.75648 0.51644 0.91193 0.76253 0.92901 0.04582 0.23569 0.07548 1.17443 0.81417 0.75722 0.53020 0.92935 0.75908 0.90989 0.14826 0.23514 -0.02839 1.17443 0.81417 0.75722 0.53020 0.92931 0.75911 0.90989 0.14828 0.23513 -0.02839 0.50600 0.17706 0.51108 0.25223 0.51203 0.25378 0.51108 0.25223 0.51204 0.25379 0.50972 0.21496 0.50972 0.21496 0.51461 0.24586 0.51546 0.25000 0.51548 0.25008 0.51546 0.25000 0.51548 0.25008 0.51588 0.25620 0.51587 0.25650 0.51588 0.25620 0.51587 0.25650 0.51581 0.25509 0.51581 0.25509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C 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 H H H H -0.279781 -0.279779 -0.257402 -0.257404 0.242343 0.242344 -0.429919 0.478475 0.478477 -0.427577 -0.427580 -0.343327 -0.343327 0.173773 0.173775 -0.212200 -0.387243 -0.381478 -0.387232 -0.381491 -0.223486 -0.221954 -0.223486 -0.221955 -0.229347 -0.229348 0.316948 0.236687 0.234183 0.236694 0.234178 0.275319 0.275319 0.239533 0.234535 0.234443 0.234536 0.234442 0.227928 0.227632 0.227928 0.227632 0.229096 0.229096 0.00000 1.36941813e+00 -3.50290477e-04 -2.60687686e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4807 -0.0009 -0.0001 3.4807 -132.8175 -163.1690 -138.7986 -0.0079 -0.0004 2.2401 12.1109 -18.2406 6.1298 -0.0079 -0.0004 2.2401 -2.8396 -0.0474 0.0054 46.6710 0.0270 0.0076 30.0979 -0.0096 -0.0079 0.0615 -6705.9610 -7613.8980 -626.0863 -0.4914 -0.0206 0.2072 -28.6457 0.0173 -53.4294 -2830.6772 -1359.5680 -1171.9289 8.2662 -0.0182 0.0438 0 -1148.5768856 6.402E-9 4.044E-5 9.0041358,-13.5614745,4.5573388,-0.0058502,-0.0002612,1.6654632 C01 [X(C22H18O4)] 1.3694181 -0.0003503 -0.0000261 @ -0.000100243 0.000102335 -0.000011456 -0.000100467 -0.000102637 0.000002920 -0.000062289 -0.000025431 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0.000006107 0.000017348 -0.000004735 -0.000007367 -0.000016104 -0.000059401 0.000014698 -0.000004119 -0.000059469 -0.000014434 0.000004053 -0.000008033 -0.000000032 0.000000085 0.000007750 0.000005424 -0.000019145 0.000011189 0.000008349 0.000014223 0.000007714 -0.000005466 0.000019106 0.000011198 -0.000008347 -0.000014264 0.000007853 0.000002786 -0.000013556 0.000011369 0.000002509 0.000010763 0.000007851 -0.000002762 0.000013678 0.000011462 -0.000002534 -0.000010539 0.000016278 0.000002834 -0.000000776 0.000016136 -0.000002879 0.000000600 328.2329999999998 AuxInfo=1/0/N:25,26,21,22,23,24,16,17,18,19,20,12,13,7,10,11,8,9,5,6,14,15,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44OOO1O1C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s1s8;s2s9;s5;s6;s1s3s5;s2s4s6;s12s13;s8;s8;s9;s9;s17;s18;s19;s20;s21s22;s23s24;s7;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000010654 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,22,23,24,16,17,18,19,20,12,13,7,10,11,8,9,5,6,14,15,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44OOO1O1C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s1s8;s2s9;s5;s6;s1s3s5;s2s4s6;s12s13;s8;s8;s9;s9;s17;s18;s19;s20;s21s22;s23s24;s7;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2383.inp" -scrdir="/scratch/" chk=000010654-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 000010654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 12 12 12 12 12 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000040 0.086836 0.026113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.988654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.4117752099 296 696 296 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,22,23,24,16,17,18,19,20,12,13,7,10,11,8,9,5,6,14,15,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44OOO1O1C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s1s8;s2s9;s5;s6;s1s3s5;s2s4s6;s12s13;s8;s8;s9;s9;s17;s18;s19;s20;s21s22;s23s24;s7;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821414 0.000000 2.332309 6.384037 0.000000 6.384032 2.332310 7.325653 0.000000 2.398023 4.188314 2.442721 4.887066 0.000000 4.188306 2.398025 4.887067 2.442720 2.445754 0.000000 2.772925 2.772933 3.711153 3.711154 1.415471 1.415470 0.000000 2.432469 6.193257 4.215845 8.187098 4.821089 6.300105 4.932046 0.000000 6.193289 2.432474 8.187118 4.215828 6.300124 4.821088 4.932065 6.733384 0.000000 1.506899 6.163591 2.740736 7.860050 3.783398 5.695002 4.279552 1.507145 7.218745 0.000000 6.163596 1.506897 7.860055 2.740732 5.695009 3.783396 4.279559 7.218716 1.507146 7.408489 0.000000 3.699230 5.045777 2.884301 5.119749 1.419635 2.826497 2.457407 6.125609 7.344983 4.944351 6.522366 0.000000 5.045769 3.699229 5.119750 2.884295 2.826493 1.419634 2.457403 7.344974 6.125595 6.522361 4.944344 2.442484 0.000000 1.395980 5.147822 1.257471 6.235847 1.494216 3.832411 2.546258 3.717652 6.933191 2.452761 6.613789 2.494515 4.319794 0.000000 5.147814 1.395980 6.235848 1.257472 3.832413 1.494216 2.546259 6.933162 3.717647 6.613781 2.452757 4.319798 2.494513 5.092377 0.000000 4.849954 4.849957 4.294083 4.294077 2.451999 2.452001 2.838126 7.269028 7.269021 6.207636 6.207632 1.410457 1.410457 3.798822 3.798822 0.000000 3.281618 6.513835 5.030617 8.550112 5.514874 6.812167 5.515348 1.417702 6.851039 2.539320 7.417485 6.810806 7.896206 4.518052 7.328699 7.893769 0.000000 3.275164 6.387657 5.120152 8.492649 5.547041 6.787783 5.490117 1.417645 6.591465 2.539526 7.260758 6.878470 7.912156 4.567114 7.261142 7.949066 2.443592 0.000000 6.513773 3.281556 8.549961 5.030436 6.812014 5.514698 5.515224 6.850958 1.417703 7.417428 2.539319 7.895992 6.810565 7.328594 4.517925 7.893515 7.151035 6.418100 0.000000 6.387830 3.275247 8.492872 5.120292 6.788000 5.547225 5.490302 6.591597 1.417644 7.260918 2.539527 7.912404 6.878686 7.261342 4.567236 7.949312 6.418312 6.559406 2.443591 0.000000 4.508402 6.989531 6.408771 9.169516 6.700681 7.700322 6.492826 2.457627 6.831338 3.838666 7.647504 8.047008 8.895101 5.819253 7.989857 9.044975 1.412342 2.823909 7.046154 6.211520 0.000000 4.503620 6.871613 6.479355 9.115567 6.727052 7.678468 6.471152 2.457759 6.570269 3.838861 7.495037 8.104274 8.909034 5.857390 7.927547 9.093135 2.824314 1.412226 6.299455 6.357195 2.447651 0.000000 6.989521 4.508368 9.169411 6.408621 7.700216 6.700547 6.492748 6.831312 2.457626 7.647500 3.838664 8.894931 8.046808 7.989800 5.819160 9.044763 7.046197 6.211371 1.412340 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6.132822 4.745805 2.186936 7.967091 1.104245 8.082606 5.053133 6.829394 2.658120 7.147032 6.371337 2.717709 3.430347 8.298024 7.904958 4.109312 4.612566 8.554617 8.172952 4.884348 8.494614 4.456568 0.000000 2.118675 6.717953 2.731363 8.331418 4.096432 6.119044 4.730212 2.185306 7.809199 1.104544 7.982676 5.125513 6.849080 2.724047 7.102204 6.427463 3.428033 2.716843 7.850467 7.992995 4.609971 4.107934 8.069577 8.208237 4.882202 8.246171 4.402267 1.790719 0.000000 6.800901 2.121373 8.368391 2.602513 6.132788 4.058532 4.745786 7.967095 2.186936 8.082640 1.104246 6.829309 5.052988 7.147037 2.658039 6.371203 8.298106 7.904831 2.717734 3.430323 8.554645 8.172770 4.109324 4.612546 8.494508 4.884342 4.456619 8.811183 8.547347 0.000000 6.717922 2.118671 8.331448 2.731555 6.119091 4.096518 4.730242 7.809132 2.185302 7.982634 1.104543 6.849178 5.125654 7.102210 2.724124 6.427599 7.850485 7.992805 3.428050 2.716809 8.069545 8.207999 4.609979 4.107907 8.246008 4.882192 4.402240 8.547265 8.648459 1.790719 0.000000 4.032066 6.108267 2.534847 6.198038 2.167008 3.921263 3.437751 6.371870 8.364661 5.033754 7.595388 1.095087 3.444607 2.661236 5.414804 2.191095 7.090241 7.188316 8.877105 8.889019 8.408157 8.491015 9.817219 9.827744 9.036331 10.261853 4.337163 4.984496 5.091434 7.910576 7.926394 0.000000 6.108258 4.032062 6.198039 2.534839 3.921258 2.167006 3.437748 8.364651 6.371847 7.595383 5.033743 3.444605 1.095086 5.414800 2.661234 2.191092 8.877326 8.888760 7.089982 7.188524 9.817396 9.827482 8.407935 8.491192 10.261798 9.036311 4.337163 7.910660 7.926296 4.984312 5.091609 4.366906 0.000000 5.825282 5.825282 4.954201 4.954191 3.444351 3.444352 3.932790 8.254792 8.254777 7.116091 7.116083 2.175455 2.175454 4.669212 4.669209 1.094664 8.883559 8.957604 8.883274 8.957861 10.070327 10.135597 10.070082 10.135835 10.647355 10.647358 5.024951 7.202022 7.274718 7.201860 7.274874 2.529712 2.529707 0.000000 3.371401 6.697184 4.808539 8.573265 5.379259 6.768386 5.500381 2.177812 7.258402 2.743222 7.671430 6.570975 7.747115 4.393825 7.378409 7.660184 1.096752 3.437099 7.737554 6.766494 2.178416 3.921066 7.757344 6.787125 3.441931 7.298667 4.858860 2.507846 3.749302 8.598737 7.980035 6.788163 8.728102 8.599229 0.000000 3.359712 6.476437 4.973495 8.470019 5.437029 6.723713 5.454416 2.177745 6.816700 2.743577 7.398975 6.694437 7.775067 4.482624 7.257623 7.760389 3.437091 1.096734 6.494695 7.001694 3.920641 2.178046 6.363538 6.880791 3.441517 6.563317 4.724047 3.751840 2.508539 7.911709 8.226072 6.968609 8.747796 8.733965 4.342287 0.000000 6.697015 3.371278 8.572954 4.808220 6.768073 5.378927 5.500123 7.258228 2.177813 7.671274 2.743219 7.746703 6.570536 7.378170 4.393590 7.659716 7.737469 6.766188 1.096753 3.437099 7.757227 6.786779 2.178415 3.921066 7.298423 3.441932 4.858745 8.598561 7.979917 2.507899 3.749336 8.727676 6.787702 8.598712 8.337415 6.668064 0.000000 6.476677 3.359843 8.470374 4.973771 6.724064 5.437353 5.454711 6.816887 2.177745 7.399194 2.743581 7.775493 6.694839 7.257924 4.482843 7.760834 6.494967 7.001744 3.437092 1.096735 6.363738 6.880767 3.920641 2.178047 6.563358 3.441516 4.724239 7.911895 8.226316 3.751806 2.508483 8.748239 6.969011 8.734441 6.668441 7.523728 4.342288 0.000000 5.323304 7.503238 7.149070 9.645830 7.393951 8.290408 7.149735 3.448385 7.228522 4.715010 8.065605 8.706669 9.478105 6.572052 8.512784 9.660670 2.177126 3.919493 7.567554 6.418190 1.095589 3.441212 7.167450 5.938740 2.179983 6.352661 6.258442 4.811098 5.559845 9.037086 8.362394 9.074976 10.364747 10.673049 2.507255 5.016225 8.372489 6.443593 0.000000 5.315459 7.305550 7.260872 9.552940 7.435440 8.252960 7.113533 3.448438 6.783203 4.715152 7.805452 8.799633 9.500045 6.631345 8.407100 9.739584 3.919840 2.177055 6.288340 6.665001 3.441216 1.095529 5.626258 6.044822 2.180017 5.490046 6.153366 5.562705 4.810191 8.384026 8.596665 9.210307 10.380346 10.781213 5.016591 2.506840 6.708406 7.325257 4.347724 0.000000 7.503166 5.323244 9.645613 7.148845 8.290201 7.393729 7.149579 7.228438 3.448385 8.065541 4.715008 9.477802 8.706346 8.512642 6.571905 9.660316 7.567537 6.417988 2.177125 3.919492 7.167397 5.938475 1.095588 3.441211 6.352483 2.179982 6.258410 9.037006 8.362364 4.811119 5.559861 10.364426 9.074626 10.672643 8.372541 6.443337 2.507255 5.016225 7.724336 5.571032 0.000000 7.305850 5.315560 9.553321 7.261050 8.253299 7.435699 7.113805 6.783497 3.448436 7.805754 4.715153 9.500432 8.799949 8.407432 6.631504 9.739959 6.288714 6.665178 3.919839 2.177054 5.626587 6.044932 3.441217 1.095528 5.490225 2.180017 6.153575 8.384302 8.596986 5.562675 4.810153 10.380762 9.210608 10.781613 6.708854 7.325383 5.016591 2.506838 5.571415 6.300372 4.347723 0.000000 6.068381 7.782602 8.122842 10.096699 8.240268 8.939867 7.831607 3.936185 6.992627 5.443324 8.129290 9.643923 10.247225 7.455548 8.978353 10.558844 3.441458 3.441232 6.861433 6.363018 2.180646 2.180686 6.088870 5.520022 1.095813 5.361819 6.806319 5.960509 5.958328 8.935247 8.662254 10.090273 11.102580 11.624934 4.347475 4.347125 7.604094 6.789498 2.512172 2.512346 6.331774 5.323943 0.000000 7.782757 6.068411 10.096816 8.122821 8.939958 8.240300 7.831687 6.992786 3.936185 8.129458 5.443324 10.247289 9.643931 8.978483 7.455561 10.558870 6.861647 6.363082 3.441456 3.441232 6.089049 5.520023 2.180646 2.180685 5.361881 1.095813 6.806434 8.935393 8.662450 5.960500 5.958317 11.102651 10.090255 11.624945 7.604362 6.789520 4.347473 4.347126 6.331990 5.323837 2.512169 2.512349 5.030024 0.000000 C22H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,22,23,24,16,17,18,19,20,12,13,7,10,11,8,9,5,6,14,15,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44OOO1O1C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s1s8;s2s9;s5;s6;s1s3s5;s2s4s6;s12s13;s8;s8;s9;s9;s17;s18;s19;s20;s21s22;s23s24;s7;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1757281 0.1648885 0.0908687 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= 18528 NPrTT= 95866 LenC2= 15308 LenP2D= 46425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.70D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1148.16855571270 -1148.28441464063 -0.115858927933 -1148.31789316685 -0.033478526214 -1147.91056423716 0.407328929693 -1148.54867537967 -0.638111142513 -1148.57529740230 -0.026622022633 -1148.57663336304 -0.001335960738 -1148.57673196586 -0.000098602823 -1148.57675776507 -0.000025799209 -1148.57687289885 -0.000115133780 -1148.57687815789 -0.000005259036 -1148.57687554557 0.000002612321 -1148.57687922778 -0.000003682218 -1148.57687945637 -0.000000228583 -1148.57687945966 -0.000000003295 -1148.57687945972 -0.000000000061 -1148.57687945974 -0.000000000015 -1148.57687946 17 1.142873058384e+03 -6.812663509619e+03 2.453801796565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 6.35D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.49D+02 4.23D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 9.26D-01 9.29D-02. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 6.51D-04 2.56D-03. 100 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.97D-07 4.51D-05. 19 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.43D-11 2.81D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.03D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 649 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.103 -0.008 220.766 0.006 -1.922 182.382 600.573 -0.013 407.797 0.018 -4.352 372.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6866.300S 2017-04-17T01:30:51.000+02:00 -18.80737 -18.80737 -18.76119 -18.76119 -10.03090 -10.03088 -9.96112 -9.96112 -9.93595 -9.93595 -9.92649 -9.92648 -9.92528 -9.92353 -9.92353 -9.92345 -9.91495 -9.91495 -9.91437 -9.91437 -9.91420 -9.91420 -9.91392 -9.91392 -9.91379 -9.91379 -1.00742 -1.00728 -0.92960 -0.92947 -0.80088 -0.78609 -0.78569 -0.72555 -0.71756 -0.70383 -0.69698 -0.68209 -0.68208 -0.64063 -0.63790 -0.58574 -0.58457 -0.55456 -0.55455 -0.54814 -0.53409 -0.52438 -0.49989 -0.48526 -0.46946 -0.46780 -0.44570 -0.44240 -0.43781 -0.43713 -0.42545 -0.41835 -0.40749 -0.40157 -0.39985 -0.39788 -0.39337 -0.39322 -0.38121 -0.38090 -0.37619 -0.37534 -0.36385 -0.35390 -0.33755 -0.33298 -0.33048 -0.32533 -0.32218 -0.31918 -0.31652 -0.30678 -0.30625 -0.30252 -0.30143 -0.26066 -0.25951 -0.24435 -0.24417 -0.24119 -0.23863 -0.23327 -0.23295 -0.22681 -0.22307 -0.09696 -0.08307 -0.05463 -0.05383 -0.04514 -0.04431 -0.02235 0.02050 0.05271 0.05495 0.08647 0.08903 0.09221 0.09294 0.09796 0.10484 0.10731 0.11354 0.12239 0.12608 0.13093 0.13306 0.13392 0.13864 0.14669 0.14681 0.15205 0.15626 0.15951 0.16088 0.16233 0.16687 0.17916 0.18469 0.18625 0.19920 0.19936 0.21343 0.21581 0.22150 0.22608 0.23572 0.23637 0.24339 0.24818 0.25016 0.25892 0.26048 0.26749 0.27175 0.27663 0.27864 0.28050 0.28735 0.29211 0.30009 0.30878 0.31489 0.31725 0.32028 0.32421 0.32644 0.32819 0.33138 0.33714 0.34531 0.34861 0.34865 0.35138 0.35250 0.35604 0.36145 0.36637 0.36726 0.37282 0.37818 0.38079 0.39266 0.39282 0.39717 0.39740 0.39962 0.39982 0.40269 0.40539 0.41333 0.42042 0.42081 0.42730 0.42854 0.43237 0.44985 0.45422 0.46305 0.46491 0.46593 0.48111 0.48335 0.48679 0.49122 0.49511 0.51967 0.52510 0.53022 0.55186 0.55552 0.59009 0.59542 0.61008 0.61029 0.61326 0.61562 0.61578 0.62004 0.62724 0.63005 0.64631 0.65408 0.66045 0.69694 0.70338 0.70748 0.71397 0.71420 0.71843 0.73460 0.76341 0.76774 0.77278 0.81184 0.83627 0.83881 0.84558 0.85911 0.87604 0.88319 0.88818 0.89932 0.90664 0.91745 0.91916 0.93571 0.93996 0.94376 0.95587 0.97689 0.98062 0.98558 0.99137 1.02111 1.02591 1.02993 1.05077 1.09162 1.09688 1.09764 1.10941 1.11573 1.15277 1.16167 1.16664 1.17193 1.17729 1.19977 1.24805 1.25034 1.27842 1.29093 1.30068 1.31446 1.34855 1.37611 1.45957 1.48512 1.48847 1.66582 1.67815 1.76258 1.77927 22.25774 22.30989 22.31340 22.46913 22.49937 22.51223 22.51494 22.54436 22.54620 22.58392 22.59032 22.59542 22.60032 22.65122 22.65124 22.65969 22.66125 22.67956 22.70447 22.76786 22.77063 22.77080 41.51334 41.51454 41.55496 41.55744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C 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 H H H H -0.279792 -0.279789 -0.257404 -0.257407 0.242344 0.242345 -0.429938 0.478482 0.478484 -0.427550 -0.427553 -0.343323 -0.343323 0.173775 0.173777 -0.212197 -0.387262 -0.381469 -0.387251 -0.381482 -0.223467 -0.221972 -0.223467 -0.221973 -0.229344 -0.229345 0.316963 0.236678 0.234178 0.236684 0.234174 0.275319 0.275319 0.239529 0.234540 0.234437 0.234541 0.234436 0.227920 0.227639 0.227920 0.227639 0.229094 0.229094 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 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.279792 -0.279789 -0.257404 -0.257407 0.242344 0.242345 -0.112975 0.478482 0.478484 0.043306 0.043305 -0.068004 -0.068004 0.173775 0.173777 0.027331 -0.152722 -0.147032 -0.152709 -0.147046 0.004452 0.005667 0.004452 0.005666 -0.000251 -0.000251 0.00000 -1.36945927e+00 1.02910134e-04 -1.47366930e-05 3.34103166e+02 -7.97269902e-03 2.20765887e+02 5.89481403e-03 -1.92218319e+00 1.82382076e+02 -5.3103 -5.1899 -3.1128 -0.0005 0.0005 0.0005 11.7199 12.1810 17.3960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9018 11.7091 16.9676 17.7576 22.2544 38.1401 41.4162 60.9859 89.0087 91.7273 112.5172 146.7699 190.5859 210.4364 218.1448 218.5683 235.8585 286.6824 322.7153 322.7438 329.7063 364.1490 402.2395 402.3895 417.9950 424.9815 469.4814 481.3980 515.1995 532.2652 569.6570 570.6754 617.6890 617.7362 647.5290 664.5240 690.0430 701.9947 702.1768 711.5092 745.3908 755.8806 756.0854 764.6243 817.2785 839.2352 852.7706 854.5611 855.1608 865.3215 870.6115 901.9122 931.8683 932.5039 945.5597 945.6604 973.6877 973.9147 977.2886 977.9558 990.1047 991.0860 991.2505 997.8451 998.0445 1014.8831 1027.3833 1027.5310 1048.2421 1054.0121 1089.0265 1089.2472 1110.0414 1172.4744 1173.1511 1173.5269 1187.2262 1188.1608 1190.9233 1191.0913 1197.4450 1227.9579 1227.9787 1272.2491 1296.1591 1325.8240 1325.8329 1350.3573 1354.4697 1387.0585 1387.0936 1395.4100 1421.1486 1441.1823 1441.2526 1469.6046 1469.7093 1471.7756 1488.4968 1488.5848 1589.5129 1594.3238 1597.2554 1597.3416 1617.5993 1618.3282 1619.7044 1620.7635 3014.8519 3014.9158 3079.1424 3079.1830 3122.6875 3122.7273 3124.9596 3125.0025 3136.6357 3136.8223 3143.1933 3149.7587 3150.0118 3158.1913 3165.6086 3165.7883 3171.6861 3192.9374 4.1370 4.1892 4.6944 5.9327 3.8038 6.1781 7.4436 10.6725 4.2374 5.5878 5.3368 5.9071 5.9407 4.7236 6.6524 9.0767 5.1237 5.4522 2.1918 2.1762 9.3972 5.7395 2.7939 2.7971 5.9115 3.0966 5.5856 4.1642 4.3033 5.4755 4.9843 4.7690 6.3327 6.3325 7.0670 6.1172 6.5844 1.8393 1.8655 2.0834 8.2504 2.0961 1.9661 5.2778 4.9775 1.5606 1.2506 1.2473 4.0991 4.1987 5.7838 6.5569 1.6269 1.6105 1.6383 1.6422 1.3904 1.4687 1.3934 1.3944 6.2666 6.0219 6.0745 1.3313 1.3288 1.3678 2.1638 2.1718 5.1055 2.8200 1.5138 1.5143 1.7420 1.1910 1.0535 1.0540 1.1329 1.1134 1.1024 1.0911 1.8639 2.3564 2.2906 4.3615 1.3233 1.2740 1.2739 1.4823 1.6430 8.7964 8.7908 10.6247 3.1968 2.2034 2.2034 1.1125 1.0983 2.4777 2.4430 2.4423 6.8490 8.8069 6.1573 6.1653 7.8000 6.3252 7.8837 7.8257 1.0578 1.0578 1.1075 1.1075 1.0852 1.0852 1.0883 1.0884 1.0920 1.0920 1.0870 1.0964 1.0964 1.0923 1.1017 1.1017 1.0994 1.0928 0.0002 0.0003 0.0008 0.0011 0.0011 0.0053 0.0075 0.0234 0.0198 0.0277 0.0398 0.0750 0.1271 0.1232 0.1865 0.2555 0.1679 0.2640 0.1345 0.1336 0.6019 0.4484 0.2663 0.2668 0.6085 0.3295 0.7254 0.5686 0.6730 0.9140 0.9530 0.9151 1.4236 1.4237 1.7458 1.5916 1.8472 0.5340 0.5419 0.6214 2.7008 0.7056 0.6622 1.8180 1.9588 0.6476 0.5358 0.5367 1.7662 1.8524 2.5829 3.1425 0.8324 0.8251 0.8630 0.8653 0.7767 0.8208 0.7841 0.7857 3.6195 3.4850 3.5166 0.7810 0.7799 0.8300 1.3456 1.3510 3.3053 1.8458 1.0577 1.0585 1.2647 0.9647 0.8542 0.8552 0.9408 0.9261 0.9212 0.9120 1.5747 2.0934 2.0351 4.1594 1.3099 1.3195 1.3194 1.5925 1.7760 9.9711 9.9652 12.1891 3.8041 2.6963 2.6967 1.4156 1.3978 3.1621 3.1891 3.1886 10.1955 13.1895 9.2553 9.2683 12.0250 9.7602 12.1858 12.1119 5.6647 5.6650 6.1869 6.1871 6.2347 6.2349 6.2619 6.2621 6.3302 6.3310 6.3273 6.4088 6.4097 6.4190 6.5046 6.5053 6.5158 6.5642 0.0072 0.0000 0.0004 0.0007 0.0102 0.3183 0.0026 4.2661 1.7960 0.0017 0.0046 0.2063 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