Gaussian 09 GINC-KIMIK2069 CBGUSER 000275508 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.2537999999997 0 1 AuxInfo=1/0/N:19,27,18,21,14,23,24,26,16,17,20,22,12,25,28,8,10,7,15,11,13,9,6,29,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,28.1/rA:43OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s1s8;s9;s1s10;s7;s9;s8;s10;s12;s14s18;s11;s12;s13;s15;s16;s2s20s24;s17;s21s23;s3s22s26;s4s5s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6826.inp" -scrdir="/scratch/" chk=000275508.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 000275508 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 16 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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 R47 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 27 11 13 25 42 28 29 43 29 7 8 10 9 14 11 16 12 15 13 17 20 18 21 22 19 30 23 29 24 31 26 32 19 33 34 25 35 27 36 28 37 27 38 25 39 28 40 41 1.376 1.4047 1.3639 0.9931 1.2144 1.3785 0.9968 1.2055 1.4845 1.4522 1.3643 1.4387 1.3811 1.4161 1.4148 1.4255 1.4355 1.4647 1.4666 1.4004 1.431 1.4319 1.3463 1.4202 1.0932 1.3795 1.4886 1.3853 1.0943 1.342 1.0931 1.3705 1.0908 1.0902 1.3964 1.0893 1.3706 1.0914 1.476 1.0882 1.4208 1.0934 1.4156 1.0855 1.4922 1.0903 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 25 29 7 7 8 6 6 9 6 6 11 7 7 12 6 6 13 1 1 8 9 9 18 1 1 10 7 7 19 9 9 23 8 8 24 10 10 26 12 12 19 14 14 18 11 11 25 12 12 27 13 13 28 15 15 27 16 16 25 2 2 20 17 17 28 21 21 23 3 3 22 4 4 5 1 2 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 42 43 8 10 10 9 14 14 11 16 16 12 15 15 13 17 17 8 20 20 18 21 21 10 22 22 19 30 30 23 29 29 24 31 31 26 32 32 19 33 33 18 34 34 25 35 35 27 36 36 28 37 37 27 38 38 25 39 39 20 24 24 28 40 40 23 41 41 22 26 26 5 15 15 118.8407 112.5671 112.5065 118.6495 121.977 119.2639 123.3639 116.0625 120.5701 118.5708 123.8457 117.5833 117.6006 125.3293 117.0696 120.6939 124.5715 114.7253 122.8405 114.1837 122.9758 120.3461 120.3695 119.2843 119.788 115.0815 125.1243 121.1746 120.3152 118.5102 121.4538 122.778 115.745 121.1927 119.0273 119.7791 121.9509 116.4144 121.6321 120.5435 118.6384 120.818 119.758 118.9524 121.2896 116.8947 121.4459 121.6583 120.7433 118.5304 120.7263 119.8388 123.2871 116.8724 120.6824 120.6597 118.6577 118.9518 120.5787 120.4681 115.5252 122.0745 122.4002 122.7144 122.6595 114.6233 119.6636 121.3545 118.9816 122.685 121.7143 115.6003 119.913 109.6824 130.2882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 13 13 11 11 42 42 43 43 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 6 6 16 16 6 6 11 11 7 7 15 15 7 7 12 12 6 6 17 17 6 6 13 13 1 1 8 8 9 9 21 21 9 9 18 18 1 1 10 10 7 7 30 30 9 9 29 29 9 9 23 23 8 8 31 31 10 10 32 32 12 12 33 33 11 11 35 35 12 12 36 36 13 13 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 11 11 13 13 25 25 29 29 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 29 29 29 29 24 24 24 24 26 26 26 26 19 19 19 19 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 25 25 25 25 28 28 28 28 8 20 10 22 20 24 5 15 9 14 9 14 11 16 11 16 13 17 13 17 12 15 12 15 19 30 19 30 1 20 1 20 24 31 24 31 18 21 18 21 23 29 23 29 1 22 1 22 26 32 26 32 25 35 25 35 19 33 19 33 27 36 27 36 28 37 28 37 18 34 18 34 27 38 27 38 4 5 4 5 25 39 25 39 28 40 28 40 14 34 14 34 2 24 2 24 23 41 23 41 3 26 3 26 21 41 21 41 2 20 2 20 3 22 3 22 0.2242 -179.7726 -0.4745 178.6633 179.926 -0.2146 2.9669 179.4383 -80.4012 98.9316 103.4355 -77.2317 -176.6309 3.1862 -0.3614 179.4557 176.2538 -4.918 0.1134 178.9416 178.3674 -1.3739 -0.9365 179.3222 -178.9677 0.9538 0.3851 -179.6934 0.1963 -179.8072 -179.6323 0.3643 -179.8326 0.5215 -0.0138 -179.6597 0.9116 -178.9555 -179.3254 0.8075 178.1679 -3.6597 -1.5746 176.5978 0.3099 -178.7354 -178.6279 2.3268 179.1195 -1.4549 -1.9898 177.4358 179.5649 -0.0704 -0.4319 179.9328 -0.3389 179.5851 179.5296 -0.5463 0.2395 -179.8349 -179.629 0.2966 -179.9674 0.5268 -0.8823 179.612 0.2219 -179.7994 -179.701 0.2777 1.2948 -178.8827 -176.9993 2.8233 108.3631 -75.6471 -73.3678 102.622 -0.2395 -179.8185 179.4038 -0.1752 0.3227 179.6831 -179.073 0.2873 -0.2436 179.7782 179.8341 -0.1441 -179.9808 0.1603 -0.3463 179.7948 -0.573 179.6207 179.503 -0.3032 178.8754 -0.9138 -1.5878 178.623 -0.1872 179.6237 179.9868 -0.2023 -179.6832 0.1666 -0.1037 179.7461 -178.5957 1.1958 1.9967 -178.2118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 17721 LenP2D= 56072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.21D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.01029 0.01163 0.01431 0.01512 0.01593 0.01646 0.01678 0.01699 0.01706 0.01767 0.01795 0.01830 0.01876 0.01919 0.01938 0.01954 0.01975 0.01983 0.01996 0.01999 0.02010 0.02039 0.02057 0.02072 0.02087 0.02096 0.02106 0.02112 0.02123 0.02155 0.02163 0.02182 0.02234 0.02255 0.02266 0.02341 0.02660 0.04263 0.05793 0.14435 0.15755 0.15962 0.15983 0.15989 0.15993 0.15999 0.15999 0.16000 0.16002 0.16004 0.16018 0.16048 0.16232 0.20887 0.22057 0.22073 0.22435 0.22511 0.23036 0.23331 0.23601 0.23898 0.24098 0.24688 0.24807 0.24862 0.24892 0.24964 0.24991 0.25007 0.25118 0.25168 0.25962 0.26728 0.30403 0.32890 0.33617 0.33887 0.33984 0.34110 0.34356 0.34436 0.34453 0.34488 0.34655 0.34726 0.34770 0.34789 0.34798 0.34897 0.35022 0.35290 0.35456 0.37308 0.37608 0.38604 0.39147 0.39682 0.40058 0.41156 0.41610 0.42383 0.42720 0.43566 0.44159 0.45643 0.47246 0.47413 0.47806 0.48042 0.48190 0.48971 0.48996 0.49402 0.49794 0.50739 0.51943 0.52767 0.56266 0.72043 0.77848 0.99003 RFO step: Lambda=-2.48569846D-07. 1 2 0.00049500 0.00000054 0.00000067 0.00000044 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.63419 2.67797 2.64247 1.86985 2.42871 2.65963 1.88154 2.36667 2.83406 2.75638 2.65174 2.74552 2.66140 2.70813 2.69514 2.75413 2.74660 2.76103 2.74886 2.65333 2.70738 2.71032 2.60024 2.68880 2.06918 2.65764 2.82098 2.64870 2.06569 2.59917 2.06733 2.63084 2.07116 2.06823 2.66167 2.06338 2.63128 2.07161 2.76935 2.06590 2.68819 2.06619 2.68908 2.07239 2.80010 2.07036 2.06798 2.09718 1.94212 1.88961 2.08329 2.11737 2.07882 2.18532 2.01368 2.08061 2.07913 2.16864 2.03522 2.05169 2.19490 2.03610 2.10305 2.16067 2.01863 2.12028 2.02106 2.14173 2.10533 2.10347 2.07431 2.08670 2.03780 2.15865 2.13840 2.06460 2.07955 2.10511 2.15221 2.01932 2.12580 2.07865 2.07872 2.12647 2.05681 2.09973 2.10403 2.07064 2.10848 2.08227 2.08914 2.11126 2.07074 2.10366 2.10874 2.11344 2.06566 2.10405 2.10505 2.10883 2.06925 2.12300 2.06663 2.09294 2.08562 2.09640 2.10117 2.03571 2.14067 2.10677 2.13318 2.12074 2.02917 2.08057 2.11064 2.09153 2.13986 2.12044 2.02278 2.11446 1.95667 2.20981 0.01398 -3.11180 -0.03952 3.11133 3.13461 0.00180 -0.01158 3.06252 -1.11010 1.93963 2.12474 -1.10871 -3.09580 0.02367 -0.04538 3.07409 3.06886 -0.11856 0.02028 3.11605 2.95614 -0.15006 -0.09035 3.08663 -3.02158 0.08116 0.03403 3.13678 0.02880 -3.12971 -3.09233 0.03234 3.13630 -0.01032 -0.02691 3.10966 0.08414 -3.04463 -3.08959 0.06482 3.00319 -0.26645 -0.10329 2.91025 0.02211 -3.12942 -3.07724 0.05442 3.13662 -0.02504 -0.04877 3.07275 3.11195 -0.01906 -0.01362 3.13855 -0.01908 3.13176 3.10990 -0.02245 0.01264 -3.13767 -3.11635 0.01652 3.11548 -0.01506 -0.01643 3.13621 0.03339 3.14099 -3.06904 0.03856 0.06648 -3.11303 -2.95639 0.14728 2.60462 -0.60894 -0.65925 2.41038 0.00347 -3.13729 -3.13309 0.00933 0.00682 3.13366 -3.11422 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0.00076 0.00014 0.00068 0.00006 -0.00017 -0.00011 0.00003 0.00009 0.00006 -0.00007 0.00008 -0.00006 0.00012 0.00029 0.00005 0.00022 -0.00282 0.00203 -0.00323 0.00162 0.00021 0.00004 -0.00007 -0.00025 -0.00017 -0.00003 -0.00012 0.00002 0.00279 -0.00200 0.00337 -0.00142 0.00004 0.00005 0.00004 0.00006 0.00002 -0.00005 0.00011 0.00004 -0.00009 -0.00009 0.00005 -0.00027 0.00005 0.00000 0.00000 -0.00005 -0.00008 -0.00014 0.00002 -0.00003 -0.00007 -0.00006 -0.00002 -0.00007 -0.00001 -0.00015 -0.00017 -0.00007 0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00007 -0.00001 -0.00006 -0.00001 -0.00008 -0.00003 0.00004 -0.00001 -0.00010 -0.00005 -0.00015 -0.00005 -0.00003 -0.00016 -0.00007 0.00010 0.00008 -0.00004 -0.00005 0.00003 -0.00003 0.00000 0.00002 0.00006 -0.00008 0.00010 -0.00013 0.00004 0.00003 -0.00003 0.00002 0.00009 -0.00012 0.00003 -0.00006 -0.00008 0.00013 0.00010 -0.00011 0.00001 -0.00007 -0.00001 0.00007 0.00008 -0.00016 0.00005 0.00006 0.00002 -0.00007 0.00000 0.00005 -0.00005 -0.00002 0.00005 -0.00003 0.00004 0.00002 -0.00007 -0.00002 -0.00004 0.00006 0.00004 0.00003 -0.00007 -0.00001 -0.00005 0.00006 -0.00009 0.00010 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00007 0.00002 -0.00010 0.00007 -0.00005 0.00001 0.00009 -0.00030 0.00021 0.00016 -0.00058 -0.00033 0.00064 0.00056 0.00034 0.00047 -0.00063 0.00046 0.00020 0.00018 0.00032 0.00029 0.00052 0.00023 0.00040 0.00011 -0.00045 0.00005 -0.00034 0.00016 -0.00004 -0.00047 -0.00001 -0.00044 0.00022 0.00019 0.00020 0.00017 0.00006 -0.00022 0.00032 0.00005 0.00012 0.00012 -0.00017 -0.00016 -0.00025 -0.00038 0.00013 0.00001 0.00064 0.00030 0.00021 -0.00013 -0.00017 -0.00009 -0.00063 -0.00055 0.00012 0.00021 0.00059 0.00069 -0.00019 -0.00021 0.00007 0.00004 0.00035 0.00019 0.00047 0.00031 -0.00016 -0.00016 -0.00028 -0.00028 -0.00083 -0.00037 -0.00091 -0.00045 -0.00012 -0.00024 -0.00009 -0.00021 -0.00030 0.00000 0.00003 0.00032 -0.00083 0.00030 -0.00115 -0.00001 0.00016 0.00013 0.00016 0.00012 0.00081 0.00016 0.00071 0.00006 -0.00015 -0.00003 0.00001 0.00013 0.00005 -0.00008 0.00008 -0.00005 0.00008 0.00029 0.00008 0.00029 -0.00300 0.00221 -0.00345 0.00175 0.00015 -0.00006 -0.00015 -0.00037 -0.00017 -0.00004 -0.00014 0.00000 0.00295 -0.00219 0.00357 -0.00157 2.63423 2.67802 2.64251 1.86990 2.42873 2.65958 1.88166 2.36671 2.83397 2.75629 2.65179 2.74525 2.66145 2.70814 2.69515 2.75408 2.74652 2.76089 2.74888 2.65330 2.70731 2.71026 2.60022 2.68873 2.06917 2.65749 2.82081 2.64863 2.06568 2.59919 2.06728 2.63081 2.07114 2.06821 2.66160 2.06337 2.63122 2.07160 2.76928 2.06587 2.68823 2.06618 2.68898 2.07234 2.79995 2.07030 2.06795 2.09701 1.94206 1.88971 2.08337 2.11733 2.07877 2.18536 2.01365 2.08061 2.07915 2.16870 2.03514 2.05179 2.19477 2.03613 2.10308 2.16064 2.01865 2.12037 2.02094 2.14176 2.10527 2.10340 2.07445 2.08680 2.03768 2.15866 2.13833 2.06459 2.07962 2.10519 2.15205 2.01937 2.12586 2.07866 2.07865 2.12648 2.05685 2.09968 2.10401 2.07069 2.10845 2.08232 2.08916 2.11120 2.07072 2.10362 2.10880 2.11349 2.06569 2.10398 2.10504 2.10878 2.06931 2.12291 2.06672 2.09294 2.08559 2.09639 2.10121 2.03569 2.14065 2.10681 2.13315 2.12070 2.02924 2.08059 2.11054 2.09160 2.13981 2.12045 2.02287 2.11416 1.95688 2.20997 0.01340 -3.11213 -0.03888 3.11189 3.13495 0.00227 -0.01221 3.06298 -1.10990 1.93981 2.12506 -1.10842 -3.09528 0.02390 -0.04497 3.07420 3.06841 -0.11851 0.01994 3.11621 2.95610 -0.15053 -0.09036 3.08619 -3.02137 0.08135 0.03423 3.13695 0.02886 -3.12993 -3.09201 0.03239 3.13641 -0.01020 -0.02708 3.10950 0.08388 -3.04501 -3.08946 0.06483 3.00383 -0.26615 -0.10308 2.91012 0.02193 -3.12951 -3.07788 0.05387 3.13674 -0.02483 -0.04818 3.07344 3.11176 -0.01928 -0.01355 3.13860 -0.01874 3.13195 3.11036 -0.02214 0.01248 -3.13782 -3.11663 0.01625 3.11465 -0.01543 -0.01735 3.13576 0.03327 3.14075 -3.06913 0.03835 0.06618 -3.11303 -2.95637 0.14760 2.60378 -0.60863 -0.66040 2.41037 0.00364 -3.13716 -3.13294 0.00945 0.00763 3.13382 -3.11351 0.01268 -0.04061 3.13553 3.09169 -0.01535 3.13856 -0.01175 -0.01362 3.11925 -0.05370 3.12015 3.09679 -0.01254 3.12710 -0.02516 -0.02575 3.10518 0.01466 3.12435 -3.08876 0.02093 -3.13418 0.01667 0.00661 -3.12572 -3.12196 0.03017 0.03428 -3.09678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000020 0.003458 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.228586e-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 R47 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 27 11 13 25 42 28 29 43 29 7 8 10 9 14 11 16 12 15 13 17 20 18 21 22 19 30 23 29 24 31 26 32 19 33 34 25 35 27 36 28 37 27 38 25 39 28 40 41 1.394 1.4171 1.3983 0.9895 1.2852 1.4074 0.9957 1.2524 1.4997 1.4586 1.4032 1.4529 1.4084 1.4331 1.4262 1.4574 1.4534 1.4611 1.4546 1.4041 1.4327 1.4342 1.376 1.4229 1.095 1.4064 1.4928 1.4016 1.0931 1.3754 1.094 1.3922 1.096 1.0945 1.4085 1.0919 1.3924 1.0963 1.4655 1.0932 1.4225 1.0934 1.423 1.0967 1.4817 1.0956 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 25 29 7 7 8 6 6 9 6 6 11 7 7 12 6 6 13 1 1 8 9 9 18 1 1 10 7 7 19 9 9 23 8 8 24 10 10 26 12 12 19 14 14 18 11 11 25 12 12 27 13 13 28 15 15 27 16 16 25 2 2 20 17 17 28 21 21 23 3 3 22 4 4 5 1 2 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 42 43 8 10 10 9 14 14 11 16 16 12 15 15 13 17 17 8 20 20 18 21 21 10 22 22 19 30 30 23 29 29 24 31 31 26 32 32 19 33 33 18 34 34 25 35 35 27 36 36 28 37 37 27 38 38 25 39 39 20 24 24 28 40 40 23 41 41 22 26 26 5 15 15 120.1593 111.2755 108.2666 119.3637 121.3163 119.1077 125.2099 115.3752 119.2104 119.1254 124.2538 116.6094 117.553 125.7584 116.6597 120.4959 123.7973 115.659 121.4833 115.7981 122.7121 120.6263 120.5202 118.8495 119.5591 116.7572 123.6814 122.5213 118.2927 119.1493 120.6139 123.3125 115.6985 121.7996 119.0978 119.102 121.8378 117.8463 120.3059 120.5518 118.639 120.8071 119.3055 119.6989 120.9663 118.6446 120.5309 120.8217 121.0914 118.3536 120.553 120.6106 120.8271 118.5594 121.6387 118.409 119.9168 119.497 120.1149 120.3881 116.6376 122.6514 120.7091 122.2223 121.5097 116.263 119.2077 120.9309 119.836 122.6047 121.4922 115.8968 121.1495 112.1091 126.6125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 13 13 11 11 42 42 43 43 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 6 6 16 16 6 6 11 11 7 7 15 15 7 7 12 12 6 6 17 17 6 6 13 13 1 1 8 8 9 9 21 21 9 9 18 18 1 1 10 10 7 7 30 30 9 9 29 29 9 9 23 23 8 8 31 31 10 10 32 32 12 12 33 33 11 11 35 35 12 12 36 36 13 13 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 11 11 13 13 25 25 29 29 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 29 29 29 29 24 24 24 24 26 26 26 26 19 19 19 19 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 25 25 25 25 28 28 28 8 20 10 22 20 24 5 15 9 14 9 14 11 16 11 16 13 17 13 17 12 15 12 15 19 30 19 30 1 20 1 20 24 31 24 31 18 21 18 21 23 29 23 29 1 22 1 22 26 32 26 32 25 35 25 35 19 33 19 33 27 36 27 36 28 37 28 37 18 34 18 34 27 38 27 38 4 5 4 5 25 39 25 39 28 40 28 40 14 34 14 34 2 24 2 24 23 41 23 41 3 26 3 26 21 41 21 41 2 20 2 20 3 22 3 0.801 -178.2931 -2.2643 178.2661 179.6001 0.1029 -0.6637 175.4697 -63.6039 111.1327 121.7388 -63.5246 -177.3761 1.3561 -2.5998 176.1324 175.8326 -6.793 1.1618 178.5363 169.3743 -8.5979 -5.1767 176.8511 -173.1241 4.6504 1.9498 179.7243 1.6503 -179.3191 -177.1777 1.853 179.6967 -0.5911 -1.542 178.1702 4.8206 -174.4446 -177.0206 3.7142 172.0703 -15.2666 -5.918 166.745 1.2666 -179.3025 -176.3129 3.1179 179.7152 -1.4347 -2.7945 176.0555 178.3015 -1.0922 -0.7803 179.826 -1.0933 179.4364 178.184 -1.2863 0.7242 -179.7751 -178.5539 0.9468 178.504 -0.863 -0.9416 179.6914 1.9128 179.9655 -175.8433 2.2094 3.8093 -178.3634 -169.3889 8.4384 149.2335 -34.8895 -37.7722 138.1047 0.1991 -179.7533 -179.5131 0.5346 0.3906 179.5453 -178.4316 0.723 -2.3182 179.6545 177.1405 -0.8868 179.8234 -0.669 -0.7847 178.7229 -3.0816 178.7545 177.4287 -0.7351 179.3413 -1.5677 -1.2776 177.8134 0.8313 179.0156 -176.9639 1.2204 -179.5655 0.9573 0.3867 -179.0905 -179.044 1.854 1.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.2537999999997 AuxInfo=1/0/N:19,27,18,21,14,23,24,26,16,17,20,22,12,25,28,8,10,7,15,11,13,9,6,29,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,28.1/rA:43OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s1s8;s9;s1s10;s7;s9;s8;s10;s12;s14s18;s11;s12;s13;s15;s16;s2s20s24;s17;s21s23;s3s22s26;s4s5s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665413 0.000000 4.685273 9.345232 0.000000 4.459334 5.241574 7.640867 0.000000 3.972812 6.635622 5.776741 2.238434 0.000000 2.859350 5.615927 5.501823 3.485179 3.014379 0.000000 4.341696 6.518743 6.446129 3.854601 3.547496 1.484484 0.000000 2.451977 4.166411 6.303608 3.152641 3.486871 1.452227 2.525839 0.000000 5.299761 7.049648 7.318989 3.403093 3.320432 2.573410 1.438651 3.374863 0.000000 2.482535 6.338519 4.138688 4.234870 3.057311 1.364252 2.491965 2.430452 3.523924 0.000000 1.375971 3.605607 5.915479 3.725958 3.914458 2.466070 3.814614 1.416143 4.687491 2.796904 0.000000 6.653870 8.129123 8.388802 4.591171 4.612526 3.842460 2.449924 4.634272 1.425516 4.755320 6.004031 0.000000 1.404696 5.948809 3.555971 4.690036 3.573516 2.459007 3.838794 2.821839 4.840757 1.464747 2.393985 6.144083 0.000000 5.069942 7.182266 6.801000 5.193180 4.872318 2.431622 1.381129 3.380077 2.449152 3.187655 4.597083 2.802585 4.503338 0.000000 5.325399 6.906407 7.490036 2.344826 2.447386 3.086047 2.553178 3.614864 1.435467 3.901524 4.729625 2.440301 4.990964 3.794550 0.000000 3.707566 3.674952 7.713074 3.167926 4.263852 2.529648 2.955488 1.414763 3.472197 3.747663 2.421242 4.503839 4.233758 3.692175 3.708189 0.000000 3.770200 7.803575 3.582053 5.175101 3.540727 2.506570 2.984941 3.817039 3.835147 1.466631 4.257363 4.826413 2.468517 3.416330 4.313631 5.032725 0.000000 7.143519 8.670584 8.651639 5.793879 5.721863 4.296067 2.815355 5.149055 2.478077 5.147707 6.525365 1.430952 6.571584 2.413967 3.763652 5.021944 5.096979 0.000000 6.479434 8.255130 7.941480 6.040513 5.828549 3.762912 2.440304 4.651469 2.848075 4.520639 5.943579 2.432926 5.888141 1.420174 4.280850 4.691650 4.507184 1.370495 0.000000 2.330878 2.334841 7.013627 4.249162 4.928646 3.775771 4.999405 2.474910 5.758415 4.195700 1.400351 7.026604 3.632077 5.740145 5.683978 2.834537 5.652817 7.568576 7.021231 0.000000 7.752903 8.930292 9.441229 4.937691 5.136112 5.049566 3.772367 5.729913 2.479149 5.936576 7.068013 1.431852 7.280982 4.234174 2.803048 5.463286 5.958161 2.470273 3.727921 8.004157 0.000000 2.321447 6.982080 2.364181 5.793315 4.369476 3.713536 4.984759 4.165079 5.956878 2.495452 3.583760 7.215096 1.346322 5.539825 6.068389 5.574126 2.862562 7.598702 6.878476 4.649709 8.328881 0.000000 6.617027 7.805171 8.629865 2.969564 3.333186 4.463914 3.800927 4.905477 2.455639 5.244949 5.990078 2.805742 6.307964 4.903056 1.379493 4.791883 5.522568 4.236419 5.087750 6.824623 2.413443 7.330672 0.000000 4.162740 2.432014 8.593156 3.743420 5.198115 3.790410 4.340398 2.439374 4.779231 4.868884 2.788824 5.751521 5.039211 5.004824 4.831323 1.385260 6.246050 6.271589 5.954524 2.464122 6.584768 6.320367 5.765491 0.000000 3.604181 1.363938 8.267845 4.227190 5.463556 4.254082 5.173337 2.803379 5.760830 5.025141 2.383238 6.885737 4.775116 5.873337 5.693824 2.412725 6.484254 7.426170 6.991629 1.396351 7.762600 5.913040 6.696836 1.415567 0.000000 4.200890 8.630352 2.367897 6.179468 4.315362 3.718170 4.325445 4.884722 5.136302 2.456679 5.024821 6.092721 2.796394 4.661821 5.493061 6.195615 1.342040 6.325951 5.701448 6.364092 7.162927 2.511723 6.635569 7.320035 7.370719 0.000000 7.741425 8.788227 9.552986 4.292746 4.634425 5.298403 4.290059 5.842581 2.853673 6.140403 7.065379 2.436219 7.354148 5.087535 2.433503 5.583735 6.253270 3.729396 4.867682 7.920386 1.370598 8.383385 1.420797 6.591527 7.682465 7.401553 0.000000 3.698312 8.352196 1.214426 6.543080 4.760113 4.287745 5.261404 5.119836 6.162089 2.924685 4.835214 7.272492 2.443076 5.677474 6.364954 6.523454 2.488481 7.567455 6.868828 6.019456 8.356729 1.475995 7.555370 7.448768 7.212393 1.492245 8.484583 0.000000 4.334343 6.192417 6.745624 1.378452 1.205467 2.853718 3.075258 3.133679 2.567120 3.412467 3.879838 3.834312 4.139282 4.454131 1.488579 3.537588 4.067175 5.041502 5.287797 4.787115 4.287182 5.163280 2.429568 4.490420 5.016751 5.081271 3.759187 5.649436 0.000000 4.790067 7.100127 6.429645 5.807848 5.401403 2.614426 2.150989 3.450269 3.444261 3.115772 4.446283 3.895575 4.233826 1.093183 4.697503 3.925681 3.394357 3.391168 2.166567 5.569999 5.326969 5.181235 5.892132 5.129813 5.823339 4.488170 6.162325 5.352180 5.126781 0.000000 4.608785 4.574681 8.229677 3.343902 4.477907 2.765856 2.596766 2.168304 2.859386 4.116873 3.414790 3.650373 4.902042 3.237259 3.291209 1.094318 5.199943 4.139207 3.973153 3.928828 4.570580 6.244358 4.251495 2.149943 3.409145 6.467758 4.819683 7.018582 3.568971 3.701635 0.000000 4.651281 8.310215 4.492167 5.280785 3.739575 2.730972 2.619025 4.172858 3.273990 2.184532 4.904722 4.031798 3.451509 2.920772 3.937306 5.185903 1.093078 4.229243 3.758656 6.299861 5.140027 3.954366 5.038658 6.502838 6.956761 2.129465 5.564421 3.491057 4.065256 3.140360 5.120728 0.000000 8.232444 9.595764 9.595396 6.705834 6.687417 5.386751 3.906052 6.210417 3.454754 6.215860 7.596210 2.175694 7.647984 3.412696 4.615269 5.987463 6.072726 1.090793 2.144720 8.605182 2.670111 8.647622 4.841163 7.176974 8.389745 7.250678 4.037516 8.546051 5.980575 4.300716 5.039455 5.141838 0.000000 7.158859 8.901686 8.399171 7.087968 6.849243 4.600541 3.413509 5.446128 3.937942 5.249680 6.667285 3.432159 6.552565 2.169006 5.371054 5.476151 5.150236 2.149173 1.090248 7.711406 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5.353268 6.203412 6.794133 3.418166 8.194196 1.093379 5.543007 6.466805 7.858582 2.184152 8.624639 2.607662 6.864868 4.430361 6.330934 5.935577 7.277614 7.691559 4.335077 8.939163 0.000000 5.296844 2.741978 9.813624 4.798297 5.773015 4.717402 5.041657 3.460822 5.045802 5.918427 3.904956 5.785612 6.172839 5.834242 4.897400 2.170181 7.227324 6.488175 6.531728 3.453453 6.241339 7.499295 5.392314 1.096662 2.192356 8.391782 6.048590 8.589256 5.022317 6.175474 2.483543 7.396680 7.243073 7.320637 4.360778 7.025582 7.888287 5.644135 0.000000 5.327518 9.841484 2.640540 7.468615 5.167510 4.677044 5.037563 5.936215 6.000917 3.475809 6.169260 6.833704 3.911813 4.996028 6.594473 7.214346 2.160376 6.779266 5.923014 7.524894 8.031521 3.476381 7.829314 8.406788 8.536268 1.095586 8.488920 2.198307 6.219777 4.605721 7.397785 2.500113 7.649082 6.222385 7.911545 8.745864 4.381985 8.424063 9.365646 0.000000 8.839067 9.014769 11.287079 4.794361 5.677030 6.454077 5.434006 6.696324 3.988272 7.541826 7.943577 3.458456 8.694902 6.192388 3.452974 6.092043 7.832907 4.635323 5.880634 8.556517 2.168593 9.854082 2.184063 6.847356 8.056397 9.084557 1.094326 10.106870 4.632261 7.270978 5.253065 7.176984 4.750474 6.799212 9.565677 2.512199 10.725863 2.512373 6.703355 9.494087 0.000000 5.590015 0.989479 10.379957 6.001310 7.036550 6.176626 6.919744 4.726982 7.114784 7.069608 4.399287 8.038881 6.827603 7.745087 6.804114 3.929642 8.504701 8.749893 8.638610 3.234742 8.529101 7.966638 7.350908 2.540165 1.984569 9.453707 8.201834 9.284332 6.498375 7.872470 4.645895 8.926243 9.562496 9.384625 3.586766 9.363414 8.033843 7.379572 2.384105 10.514620 8.808930 0.000000 4.924750 5.824968 7.947758 0.995669 2.370720 4.442548 4.946448 4.147763 4.496549 4.968657 4.405945 5.727379 5.211041 6.352492 3.258589 4.347820 5.790295 6.992976 7.259923 4.803945 5.959579 6.161639 3.697926 4.747600 4.949830 6.652169 5.118913 6.892574 1.962304 6.903144 4.662605 5.968639 7.902877 8.324072 5.391561 7.034981 6.623696 3.244007 5.303560 7.429568 5.713656 6.157039 0.000000 0.2053924 0.1559788 0.1126104 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= 307 307 307 307 307 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 17602 LenP2D= 55477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.53D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 305 307 307 307 307 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1296.93145031988 -1296.95433286787 -0.022882547994 -1296.61697838818 0.337354479695 -1297.08913011957 -0.472151731387 -1297.27605675550 -0.186926635933 -1297.38140210446 -0.105345348962 -1297.40462397299 -0.023221868531 -1297.41034555129 -0.005721578300 -1297.41151225226 -0.001166700970 -1297.41168263004 -0.000170377781 -1297.41172851202 -0.000045881975 -1297.41173812649 -0.000009614469 -1297.41182197917 -0.000083852683 -1297.41183434821 -0.000012369035 -1297.41179557536 0.000038772845 -1297.41183840036 -0.000042825004 -1297.41184086538 -0.000002465013 -1297.41184087722 -0.000000011839 -1297.41184087755 -0.000000000332 -1297.41184087774 -0.000000000193 -1297.41184087782 -0.000000000079 -1297.41184088 21 1.292719206435e+03 -8.337989551445e+03 3.092364677840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 402653184 MDV= 402445443 LenX= 402445443 LenY= 402343878 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. -2.35629450e+00 3.62175725e+00 -4.24271133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000102444 -0.002548217 0.000279211 0.015252869 0.026926767 0.003935622 0.042028970 -0.083247200 0.004959804 0.003372250 0.029482127 0.006788868 0.024457721 -0.066484618 0.011081018 -0.004819131 0.022044468 0.000471941 0.006588141 -0.002029284 0.011049613 -0.004665522 -0.004458230 -0.002183829 0.005630958 -0.001878983 0.001565116 0.013107910 -0.033329445 0.000685949 0.012528090 0.010065547 0.003716314 -0.017202555 0.002482339 -0.006062757 -0.005643359 0.013436838 -0.001937128 -0.003686044 -0.001928822 -0.014927400 0.009863191 -0.005844654 -0.005169857 -0.009893819 -0.002651468 -0.003951206 -0.013204870 0.032626416 -0.002437562 -0.012320018 0.003762935 0.009226570 0.008958373 -0.003689789 -0.013946375 -0.005512653 -0.003881657 -0.001127870 -0.003108026 -0.001944701 -0.015761434 0.000943108 -0.028345101 0.000164904 -0.010757027 0.004445368 0.009433105 0.002265244 0.001035465 0.000327443 -0.004730714 -0.003249755 -0.000917135 0.014484852 -0.023042671 0.002944449 -0.001454074 0.002622484 0.016743559 -0.037415940 0.076706880 -0.004885181 -0.016452129 0.043761286 -0.005947547 0.002322003 -0.000213018 0.001192869 0.000540754 -0.000281602 -0.000107115 -0.001618905 -0.001047892 -0.000632790 -0.003423391 0.000574050 -0.000854745 -0.001374145 -0.000139329 -0.002971571 0.000867905 -0.000095620 0.000059610 -0.002710954 0.000303510 -0.001541153 0.003023837 0.002847181 0.000524357 0.001971503 -0.000339864 0.000552852 -0.002261107 0.007054627 -0.000287941 -0.003115701 -0.002847299 -0.000665101 -0.002841110 0.000645347 0.001226168 0.001839057 -0.003370771 0.000326267 -0.001937988 -0.003933647 -0.000939912 0.083247200 0.016012533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.43562194060 -1297.43562389913 -0.000001958530 -1297.43561178818 0.000012110954 -1297.43563281556 -0.000021027381 -1297.43561914289 0.000013672664 -1297.43562996482 -0.000010821923 -1297.43576104625 -0.000131081436 -1297.43572246102 0.000038585230 -1297.43576618677 -0.000043725749 -1297.43578111458 -0.000014927811 -1297.43578148806 -0.000000373477 -1297.43578149523 -0.000000007172 -1297.43578149526 -0.000000000029 -1297.43578149549 -0.000000000227 -1297.43578149549 -0.000000000006 -1297.43578150 15 1.291263646243e+03 -8.254073265747e+03 3.051298509573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 402653184 MDV= 402445443 LenX= 402445443 LenY= 402343878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.832383 -18.820355 -18.817796 -18.777199 -18.714190 -10.050832 -9.997351 -9.996646 -9.981885 -9.957747 -9.956995 -9.955517 -9.952396 -9.949204 -9.948002 -9.943405 -9.938571 -9.938544 -9.938329 -9.934922 -9.934839 -9.934235 -9.933538 -9.932385 -9.931491 -9.924169 -9.915375 -9.903346 -9.894104 -1.027134 -1.018287 -0.997038 -0.946486 -0.901909 -0.830718 -0.809851 -0.795176 -0.776509 -0.750564 -0.730085 -0.717141 -0.702416 -0.695991 -0.682910 -0.672999 -0.622888 -0.614426 -0.603067 -0.592213 -0.582971 -0.570742 -0.553736 -0.547223 -0.531721 -0.498630 -0.493757 -0.487313 -0.484670 -0.470724 -0.459044 -0.447104 -0.445130 -0.433245 -0.426577 -0.422795 -0.414887 -0.411479 -0.406628 -0.406319 -0.396850 -0.395025 -0.388359 -0.380707 -0.375203 -0.374043 -0.371762 -0.361419 -0.358126 -0.352184 -0.339762 -0.334175 -0.332263 -0.328757 -0.323051 -0.319396 -0.317588 -0.314481 -0.300314 -0.294003 -0.286834 -0.279397 -0.254277 -0.251399 -0.243726 -0.241968 -0.223884 -0.215210 -0.182715 -0.171369 -0.118359 -0.112608 -0.072927 -0.067232 -0.055721 -0.041864 -0.029278 -0.018820 0.011883 0.014956 0.021040 0.031197 0.052700 0.079150 0.083025 0.086776 0.089080 0.099091 0.100936 0.112241 0.115223 0.121397 0.123966 0.126667 0.134526 0.136494 0.140106 0.145819 0.151862 0.158561 0.165449 0.174873 0.178433 0.181344 0.184794 0.188702 0.192695 0.197502 0.201510 0.206366 0.207079 0.220588 0.224002 0.232621 0.237035 0.243036 0.250970 0.254020 0.261495 0.262210 0.274084 0.278987 0.283176 0.287542 0.292588 0.297710 0.301448 0.303338 0.306751 0.312164 0.315586 0.319523 0.327349 0.329284 0.337689 0.339809 0.343216 0.346256 0.348155 0.353453 0.357295 0.359879 0.361499 0.368257 0.370104 0.372629 0.377214 0.379187 0.381348 0.389995 0.391585 0.395089 0.402924 0.405865 0.411416 0.415984 0.422160 0.423823 0.426771 0.433992 0.441568 0.443183 0.450795 0.456629 0.466564 0.472247 0.481181 0.490771 0.495348 0.503788 0.509416 0.513941 0.519984 0.522238 0.540262 0.545221 0.555601 0.561776 0.565785 0.579287 0.588762 0.589977 0.597515 0.608164 0.616157 0.619298 0.621629 0.626875 0.634092 0.634507 0.640888 0.648096 0.668000 0.683416 0.691745 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85935 0.94593 0.90711 1.21030 0.98400 1.25138 0.36803 0.16008 0.44278 1.13231 0.85943 0.95000 0.89783 1.17364 0.98162 1.29910 0.40634 0.19884 0.51769 1.13255 0.85915 0.97526 0.86989 1.26248 1.10724 0.98529 0.40570 0.28748 0.37589 1.13237 0.85936 0.95303 0.89778 1.15436 1.19017 1.09811 0.38732 0.42037 0.33333 1.13254 0.85910 0.97633 0.87174 1.12557 1.05965 1.18705 0.34293 0.24365 0.41780 1.17437 0.81360 0.75144 0.47904 0.89819 0.92694 0.75612 -0.16824 -0.10857 0.24529 1.17432 0.81372 0.74483 0.48495 0.89267 0.80489 0.90595 -0.20617 0.20978 -0.07701 1.17424 0.81375 0.74140 0.48032 0.89008 0.92089 0.82955 -0.14830 -0.09389 0.23182 1.17435 0.81366 0.74527 0.52658 0.89972 0.79740 0.89735 -0.12126 0.17782 -0.02452 1.17428 0.81374 0.74722 0.50755 0.89258 0.93075 0.80194 -0.17863 -0.10590 0.20722 1.17442 0.81370 0.77086 0.34821 0.91798 0.80381 0.81572 -0.00035 -0.01194 0.17953 1.17435 0.81378 0.75286 0.46269 0.89758 0.79886 0.90980 -0.25993 0.14908 -0.08520 1.17445 0.81368 0.77243 0.34293 0.89684 0.81193 0.82038 -0.00094 -0.02564 0.19799 1.17440 0.81390 0.75498 0.56679 0.92702 0.77249 0.90762 0.15489 0.23497 0.08988 1.17430 0.81375 0.74895 0.48740 0.88338 0.83313 0.89845 -0.00610 0.15055 -0.12038 1.17436 0.81392 0.75227 0.57723 0.94647 0.90890 0.75950 0.16733 0.01808 0.22028 1.17437 0.81393 0.75417 0.55146 0.94899 0.90955 0.75829 0.15748 -0.00165 0.23269 1.17438 0.81396 0.75257 0.59115 0.93127 0.78286 0.89826 0.18201 0.22559 0.10516 1.17439 0.81410 0.75327 0.54101 0.90448 0.78283 0.92716 -0.00222 0.20524 0.15575 1.17424 0.81407 0.74147 0.57649 0.94659 0.89211 0.82389 0.18773 0.11522 0.24434 1.17440 0.81394 0.75505 0.57948 0.91752 0.77559 0.91252 0.15494 0.20930 0.14613 1.17430 0.81400 0.74331 0.58988 0.94177 0.89518 0.80688 0.19739 0.11019 0.25520 1.17441 0.81393 0.75593 0.57885 0.89719 0.76467 0.94135 0.03489 0.19100 0.20028 1.17430 0.81412 0.74112 0.55386 0.88928 0.93541 0.81869 0.03902 0.19596 0.26754 1.17448 0.81399 0.77686 0.33855 0.88890 0.83720 0.79464 -0.07158 -0.05482 0.18499 1.17444 0.81396 0.75611 0.57836 0.90619 0.94865 0.73909 0.08100 0.12938 0.24015 1.17438 0.81411 0.75254 0.54837 0.90957 0.79691 0.90980 0.08724 0.21937 0.04113 1.17455 0.81396 0.78529 0.34875 0.89968 0.87403 0.72607 -0.00572 0.04790 0.18294 1.17462 0.81370 0.79934 0.31967 0.84005 0.81095 0.79073 0.17541 0.08659 0.15315 0.51447 0.21101 0.51488 0.22496 0.51460 0.23308 0.51511 0.23687 0.51468 0.24369 0.50532 0.20354 0.51509 0.23700 0.50683 0.21405 0.51168 0.21283 0.51240 0.26009 0.51085 0.23986 0.51457 0.24362 0.48278 0.15456 0.47193 0.14338 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 O 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 C C H H H H H H H H H H H H H H -0.261262 -0.416804 -0.260933 -0.426200 -0.216363 0.231822 0.252072 0.160141 0.113640 0.209257 0.188055 0.386120 0.195946 -0.396940 0.136564 -0.338341 -0.299269 -0.457198 -0.256019 -0.516140 -0.438861 -0.528104 -0.352498 -0.429302 0.316786 -0.367350 -0.253417 0.152544 0.035787 0.274517 0.260167 0.252319 0.248012 0.241623 0.291141 0.247919 0.279119 0.275493 0.227508 0.249295 0.241810 0.362657 0.384691 0.00000 -2.96039567e+00 3.82973360e+00 -8.78619572e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5246 9.7342 -0.2233 12.3054 -161.8445 -182.4473 -153.0337 20.2179 7.3161 2.4279 3.9306 -16.6721 12.7415 20.2179 7.3161 2.4279 -166.4232 309.0386 39.6442 -114.9266 92.6098 8.4781 -29.0875 0.7640 21.6340 -27.0699 -6025.0247 -5451.7674 -1642.9423 386.9537 132.8206 1433.3345 -552.6023 132.7629 -380.8971 -2374.7059 -1291.8804 -1232.9941 -159.7902 88.0515 151.7295 0 -1297.4357815 8.284E-9 3.401E-5 2.9223206,-12.395296,9.4729754,15.0314783,5.4393715,1.8050939 C01 [X(C24H14O5)] -2.9603957 3.8297336 -0.087862 @ 0.000071669 0.000001945 -0.000005360 0.000029624 -0.000008055 -0.000009158 0.000000631 0.000030532 -0.000069415 0.000043250 -0.000014464 -0.000016957 0.000060824 -0.000006069 0.000010113 -0.000029911 0.000058189 0.000018581 -0.000024431 0.000022467 0.000094855 -0.000031111 -0.000035657 0.000012907 0.000026388 -0.000007946 -0.000063789 0.000058605 -0.000011598 0.000006656 -0.000033821 0.000016208 0.000011207 -0.000019852 0.000003193 -0.000019433 -0.000067013 -0.000021362 -0.000013126 -0.000015440 -0.000004677 -0.000052852 0.000000014 0.000046311 -0.000008514 0.000024843 0.000004457 0.000008091 -0.000015616 -0.000000066 -0.000005678 0.000005657 0.000007516 0.000008902 0.000020465 -0.000011575 0.000020421 0.000004551 0.000017597 0.000004920 0.000021406 -0.000008960 0.000019137 0.000017315 -0.000004581 -0.000061212 0.000036877 -0.000042968 0.000012436 0.000002800 0.000000601 -0.000004868 -0.000026768 -0.000036836 0.000000100 0.000034287 -0.000010755 -0.000074182 -0.000009842 0.000021075 -0.000032576 -0.000053553 -0.000019374 0.000211810 -0.000135359 0.000014786 -0.000038000 0.000000384 -0.000007659 0.000006628 -0.000006312 0.000002318 -0.000002815 0.000007803 -0.000003509 0.000008578 0.000006486 0.000004632 -0.000007807 0.000000340 0.000004671 0.000001619 -0.000000487 -0.000010487 0.000004657 0.000000946 0.000008472 -0.000002296 -0.000005751 0.000001690 0.000002851 -0.000006483 0.000007191 -0.000014080 0.000001797 -0.000013001 0.000002461 -0.000004047 0.000010508 0.000008688 -0.000004589 -0.000007611 -0.000011596 -0.000012018 0.000005143 0.000007495 0.000025444 -0.000002292 0.000030598 368.2537999999997 AuxInfo=1/0/N:19,27,18,21,14,23,24,26,16,17,20,22,12,25,28,8,10,7,15,11,13,9,6,29,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,28.1/rA:43OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s1s8;s9;s1s10;s7;s9;s8;s10;s12;s14s18;s11;s12;s13;s15;s16;s2s20s24;s17;s21s23;s3s22s26;s4s5s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000275508 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C24H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2537999999997 0 1 AuxInfo=1/0/N:19,27,18,21,14,23,24,26,16,17,20,22,12,25,28,8,10,7,15,11,13,9,6,29,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,28.1/rA:43OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s1s8;s9;s1s10;s7;s9;s8;s10;s12;s14s18;s11;s12;s13;s15;s16;s2s20s24;s17;s21s23;s3s22s26;s4s5s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18754.inp" -scrdir="/scratch/" chk=000275508-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275508 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 16 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000229 0.000051 0.020476 0.006493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.200338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2614.0753283211 318 752 318 99 99 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 43 43 43 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 0 368.2537999999997 AuxInfo=1/0/N:19,27,18,21,14,23,24,26,16,17,20,22,12,25,28,8,10,7,15,11,13,9,6,29,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,28.1/rA:43OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s1s8;s9;s1s10;s7;s9;s8;s10;s12;s14s18;s11;s12;s13;s15;s16;s2s20s24;s17;s21s23;s3s22s26;s4s5s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757867 0.000000 4.792772 9.542686 0.000000 5.122193 5.784719 8.251586 0.000000 4.011054 6.580996 6.113266 2.317933 0.000000 2.872503 5.707421 5.620423 4.112776 2.768728 0.000000 4.370583 6.629823 6.554378 4.364573 3.206008 1.499718 0.000000 2.466447 4.251272 6.428088 3.853510 3.262967 1.458614 2.553822 0.000000 5.363067 6.967516 7.659719 3.722079 3.116399 2.621557 1.452868 3.316920 0.000000 2.487133 6.452273 4.217836 4.875130 3.017428 1.403238 2.530983 2.467377 3.707883 0.000000 1.393951 3.673842 6.049305 4.415424 3.833771 2.493208 3.860765 1.433081 4.681020 2.839410 0.000000 6.723475 8.019885 8.757622 4.866200 4.471588 3.903042 2.488740 4.589760 1.457422 4.944407 6.002608 0.000000 1.417123 6.058591 3.648380 5.354701 3.671265 2.486907 3.872327 2.854402 4.994099 1.461073 2.436441 6.304276 0.000000 5.106653 7.476154 6.705236 5.766341 4.510394 2.458232 1.408354 3.513614 2.468077 3.117673 4.724037 2.817329 4.458958 0.000000 5.441725 6.673342 8.033356 2.406403 2.454981 3.172364 2.586748 3.519657 1.453436 4.198563 4.703796 2.477388 5.260968 3.838576 0.000000 3.729133 3.737641 7.847866 3.833897 4.006952 2.550186 2.999644 1.426209 3.317956 3.800493 2.432842 4.352181 4.276107 3.910891 3.429353 0.000000 3.774776 7.903964 3.665641 5.690138 3.529991 2.521089 2.996390 3.834456 4.081821 1.454634 4.289276 5.098667 2.468054 3.224251 4.715760 5.066658 0.000000 7.196360 8.718482 8.837787 6.176313 5.491420 4.347923 2.861832 5.171233 2.510796 5.246381 6.569600 1.432684 6.652482 2.429365 3.803655 5.019075 5.214595 0.000000 6.515028 8.495541 7.894531 6.554373 5.507789 3.799114 2.482459 4.750711 2.883440 4.502598 6.044553 2.453258 5.872560 1.422854 4.332429 4.855564 4.409263 1.392179 0.000000 2.370256 2.388573 7.160027 4.876221 4.862445 3.801333 5.042980 2.489976 5.696830 4.242124 1.404081 6.960300 3.684816 5.905045 5.556515 2.832508 5.689587 7.587480 7.146870 0.000000 7.828751 8.629969 9.983862 5.025667 5.137138 5.114707 3.810634 5.625738 2.510817 6.191784 7.015175 1.434239 7.503259 4.250226 2.839829 5.175146 6.359887 2.468311 3.748148 7.840000 0.000000 2.378519 7.130203 2.414369 6.435748 4.587091 3.763430 5.030733 4.228494 6.165599 2.501586 3.662425 7.434395 1.375987 5.459277 6.431942 5.647319 2.859650 7.698879 6.833312 4.746009 8.649763 0.000000 6.749020 7.372584 9.356454 2.761010 3.554311 4.560758 3.846266 4.768645 2.484393 5.602205 5.924650 2.828035 6.642187 4.947650 1.406362 4.393318 6.050185 4.260140 5.133357 6.607169 2.428070 7.801013 0.000000 4.200514 2.475360 8.743788 4.346907 4.996825 3.828820 4.401258 2.470912 4.620916 4.936208 2.808325 5.574963 5.097776 5.259725 4.509608 1.401630 6.295868 6.268759 6.153022 2.460872 6.221683 6.413371 5.256380 0.000000 3.663137 1.398336 8.436072 4.830257 5.353117 4.311250 5.249952 2.853950 5.660830 5.106480 2.418960 6.769636 4.852836 6.119896 5.462212 2.440002 6.551091 7.450474 7.185791 1.408495 7.486367 6.028636 6.304681 1.423001 0.000000 4.233829 8.763419 2.415983 6.708898 4.456693 3.770453 4.370316 4.939103 5.431856 2.473578 5.089710 6.421117 2.817425 4.482847 5.976719 6.264837 1.375422 6.472270 5.600328 6.436215 7.657745 2.497997 7.286911 7.404583 7.471647 0.000000 7.844507 8.328170 10.265617 4.174646 4.790017 5.383902 4.340532 5.699123 2.894159 6.473829 6.982899 2.461389 7.655435 5.127627 2.469881 5.185330 6.775691 3.752296 4.912558 7.683762 1.392413 8.819759 1.422530 6.071684 7.273979 8.049300 0.000000 3.741873 8.488530 1.285217 7.119117 4.991635 4.335375 5.300947 5.174226 6.422494 2.932907 4.903594 7.555827 2.468715 5.528180 6.815318 6.588512 2.502146 7.685649 6.774800 6.101568 8.791553 1.465479 8.162668 7.531527 7.316200 1.481748 9.071322 0.000000 4.601592 6.203789 7.275438 1.407418 1.252386 3.028788 3.139626 3.221544 2.593092 3.757804 4.037591 3.870983 4.510238 4.531225 1.492798 3.500432 4.415616 5.085449 5.352467 4.871228 4.314040 5.598398 2.455009 4.425895 5.023555 5.507888 3.783927 6.104150 0.000000 4.787813 7.515398 6.108611 6.425791 4.993699 2.601244 2.155049 3.624617 3.454477 2.896923 4.600452 3.911463 4.068297 1.094963 4.732412 4.236454 2.974573 3.414841 2.177428 5.802221 5.343475 4.938420 5.932031 5.504566 6.177668 4.061165 6.199475 4.984940 5.201936 0.000000 4.630933 4.625776 8.367226 3.952676 4.191726 2.790075 2.646532 2.178364 2.665152 4.176604 3.429105 3.451741 4.946591 3.473103 2.963922 1.093115 5.242798 4.126375 4.156536 3.925499 4.215788 6.316300 3.783850 2.156346 3.427787 6.544593 4.345262 7.085958 3.499883 4.023272 0.000000 4.662723 8.421053 4.558565 5.721848 3.629388 2.753508 2.636815 4.200350 3.550434 2.190752 4.945379 4.351616 3.458777 2.705052 4.347348 5.233951 1.093983 4.380310 3.658740 6.343164 5.597811 3.952877 5.586515 6.566218 7.033921 2.146430 6.133824 3.495057 4.348006 2.707383 5.181331 0.000000 8.283261 9.604414 9.809505 7.045652 6.488975 5.441462 3.957389 6.222106 3.493305 6.326425 7.629088 2.181516 7.737172 3.432332 4.657859 5.960806 6.219234 1.096009 2.168482 8.602909 2.666432 8.761404 4.861572 7.139724 8.381940 7.430413 4.056429 8.689807 6.021131 4.330958 5.000568 5.328560 0.000000 7.191258 9.242002 8.220032 7.636256 6.508923 4.638226 3.461582 5.584829 3.977555 5.183929 6.800655 3.452565 6.493387 2.182985 5.426593 5.715140 4.959049 2.168867 1.094461 7.894436 4.635241 7.345463 6.200078 6.961108 7.958178 6.006519 5.883535 7.183444 6.422659 2.498714 5.050659 4.222318 2.516680 0.000000 2.584705 2.613646 7.175350 5.625923 5.558204 4.665890 6.001816 3.475215 6.708825 4.858744 2.172859 8.006212 4.000708 6.828872 6.524613 3.924336 6.259619 8.619361 8.117293 1.091894 8.896431 4.810592 7.576217 3.454136 2.179923 6.817504 8.705344 6.249789 5.700244 6.627137 5.017281 7.029646 9.647824 8.828220 0.000000 8.819757 9.523154 10.822649 6.095315 6.202012 6.051250 4.666507 6.590576 3.491770 7.105323 8.001901 2.179955 8.456528 4.851851 3.935540 6.085302 7.177692 2.662068 4.051165 8.816828 1.096251 9.581778 3.429993 7.095996 8.409550 8.452423 2.166209 9.652244 5.406482 5.923917 5.068408 6.337571 2.388981 4.750165 9.885948 0.000000 2.594903 7.130130 2.683537 7.008040 5.344299 4.638332 5.993655 4.845865 7.107682 3.490755 3.986387 8.415662 2.151792 6.452968 7.278443 6.219723 3.952691 8.714648 7.845218 4.812786 9.607021 1.093228 8.625389 6.792382 6.185442 3.493048 9.709172 2.207852 6.334527 5.896598 7.004233 5.045697 9.784857 8.345733 4.626881 10.562530 0.000000 7.065816 7.414596 9.785222 2.384285 3.737747 5.215621 4.730253 5.262741 3.464941 6.185212 6.248646 3.921191 7.070808 5.927162 2.153249 4.880030 6.695778 5.353268 6.203412 6.794132 3.418166 8.194196 1.093380 5.543007 6.466805 7.858583 2.184152 8.624639 2.607662 6.864868 4.430361 6.330935 5.935577 7.277615 7.691559 4.335077 8.939163 0.000000 5.296844 2.741978 9.813625 4.798297 5.773015 4.717402 5.041657 3.460822 5.045802 5.918427 3.904956 5.785612 6.172840 5.834242 4.897400 2.170181 7.227325 6.488174 6.531728 3.453453 6.241338 7.499295 5.392313 1.096662 2.192356 8.391783 6.048589 8.589256 5.022317 6.175474 2.483542 7.396681 7.243073 7.320638 4.360779 7.025582 7.888287 5.644134 0.000000 5.327518 9.841484 2.640540 7.468616 5.167511 4.677044 5.037562 5.936215 6.000918 3.475810 6.169260 6.833704 3.911814 4.996028 6.594473 7.214347 2.160376 6.779266 5.923014 7.524894 8.031521 3.476382 7.829314 8.406788 8.536268 1.095586 8.488920 2.198307 6.219778 4.605721 7.397785 2.500113 7.649081 6.222385 7.911545 8.745864 4.381985 8.424064 9.365647 0.000000 8.839066 9.014769 11.287079 4.794361 5.677030 6.454077 5.434006 6.696324 3.988272 7.541826 7.943577 3.458455 8.694902 6.192388 3.452974 6.092043 7.832907 4.635323 5.880633 8.556516 2.168593 9.854082 2.184062 6.847356 8.056396 9.084557 1.094326 10.106869 4.632260 7.270977 5.253065 7.176984 4.750475 6.799212 9.565677 2.512200 10.725862 2.512373 6.703355 9.494087 0.000000 5.590015 0.989480 10.379957 6.001311 7.036550 6.176627 6.919745 4.726982 7.114784 7.069608 4.399287 8.038882 6.827603 7.745087 6.804115 3.929641 8.504701 8.749893 8.638611 3.234742 8.529101 7.966638 7.350908 2.540165 1.984569 9.453707 8.201834 9.284332 6.498375 7.872470 4.645895 8.926244 9.562496 9.384626 3.586766 9.363414 8.033842 7.379572 2.384105 10.514620 8.808930 0.000000 4.924749 5.824968 7.947758 0.995669 2.370720 4.442548 4.946449 4.147763 4.496550 4.968658 4.405945 5.727380 5.211042 6.352492 3.258589 4.347821 5.790295 6.992976 7.259923 4.803944 5.959580 6.161638 3.697927 4.747600 4.949829 6.652169 5.118914 6.892574 1.962305 6.903144 4.662605 5.968640 7.902877 8.324073 5.391561 7.034982 6.623696 3.244008 5.303560 7.429569 5.713657 6.157039 0.000000 C24H14O5 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 0 368.2537999999997 AuxInfo=1/0/N:19,27,18,21,14,23,24,26,16,17,20,22,12,25,28,8,10,7,15,11,13,9,6,29,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,28.1/rA:43OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s1s8;s9;s1s10;s7;s9;s8;s10;s12;s14s18;s11;s12;s13;s15;s16;s2s20s24;s17;s21s23;s3s22s26;s4s5s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2053924 0.1559788 0.1126104 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= 20503 NPrTT= 107604 LenC2= 17602 LenP2D= 55477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.53D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 307 307 307 307 307 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1296.95845089301 -1296.97170874572 -0.013257852703 -1296.66623764541 0.305471100303 -1295.32204026425 1.344197381167 -1295.32216355975 -0.000123295506 -1293.06797826186 2.254185297890 -1295.38911867026 -2.321140408401 -1291.74180692134 3.647311748923 -1297.08599152276 -5.344184601418 -1296.85512664774 0.230864875016 -1297.39265220709 -0.537525559349 -1297.40805432631 -0.015402119223 -1297.43196580320 -0.023911476891 -1297.43500236198 -0.003036558773 -1297.43566331942 -0.000660957443 -1297.43577758944 -0.000114270020 -1297.43578469870 -0.000007109256 -1297.43579242242 -0.000007723725 -1297.43579341391 -0.000000991493 -1297.43579352365 -0.000000109738 -1297.43579355192 -0.000000028270 -1297.43579355509 -0.000000003168 -1297.43579355518 -0.000000000092 -1297.43579355529 -0.000000000107 -1297.43579355458 0.000000000712 -1297.43579355 25 1.291263618896e+03 -8.254073129329e+03 3.051298388557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 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= 760000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 2.31D+03 3.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 8.61D+02 4.73D+00. 129 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.55D+00 1.64D-01. 129 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 5.00D-03 5.76D-03. 119 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.27D-06 6.78D-05. 26 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 3.15D-10 2.68D-06. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 4.08D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 664 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.742 -63.066 360.640 27.441 11.927 198.167 1082.934 -377.680 931.777 127.735 0.189 413.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11007.700S 2018-04-25T22:42:02.000+02:00 -18.83238 -18.82035 -18.81780 -18.77720 -18.71419 -10.05083 -9.99735 -9.99663 -9.98189 -9.95775 -9.95700 -9.95551 -9.95241 -9.94921 -9.94800 -9.94338 -9.93858 -9.93854 -9.93835 -9.93491 -9.93485 -9.93424 -9.93355 -9.93240 -9.93149 -9.92416 -9.91537 -9.90334 -9.89411 -1.02714 -1.01828 -0.99703 -0.94649 -0.90191 -0.83072 -0.80985 -0.79518 -0.77652 -0.75056 -0.73009 -0.71714 -0.70242 -0.69599 -0.68291 -0.67300 -0.62289 -0.61443 -0.60307 -0.59221 -0.58297 -0.57074 -0.55373 -0.54722 -0.53172 -0.49863 -0.49376 -0.48732 -0.48467 -0.47073 -0.45904 -0.44710 -0.44513 -0.43325 -0.42658 -0.42279 -0.41488 -0.41148 -0.40663 -0.40632 -0.39685 -0.39503 -0.38836 -0.38071 -0.37520 -0.37405 -0.37176 -0.36142 -0.35813 -0.35219 -0.33976 -0.33418 -0.33226 -0.32876 -0.32305 -0.31940 -0.31759 -0.31449 -0.30031 -0.29400 -0.28683 -0.27940 -0.25428 -0.25140 -0.24373 -0.24197 -0.22389 -0.21521 -0.18272 -0.17137 -0.11836 -0.11261 -0.07293 -0.06724 -0.05572 -0.04187 -0.02928 -0.01883 0.01189 0.01496 0.02104 0.03120 0.05272 0.07916 0.08301 0.08676 0.08907 0.09909 0.10093 0.11223 0.11522 0.12139 0.12396 0.12666 0.13453 0.13649 0.14011 0.14582 0.15187 0.15856 0.16546 0.17489 0.17843 0.18135 0.18480 0.18870 0.19269 0.19752 0.20152 0.20639 0.20711 0.22059 0.22396 0.23262 0.23704 0.24303 0.25099 0.25396 0.26149 0.26217 0.27409 0.27898 0.28317 0.28752 0.29258 0.29771 0.30145 0.30330 0.30674 0.31215 0.31560 0.31954 0.32733 0.32925 0.33769 0.33980 0.34320 0.34626 0.34815 0.35343 0.35730 0.35987 0.36150 0.36823 0.37010 0.37264 0.37718 0.37920 0.38133 0.39000 0.39157 0.39508 0.40294 0.40588 0.41140 0.41597 0.42215 0.42384 0.42679 0.43401 0.44157 0.44317 0.45081 0.45665 0.46658 0.47225 0.48119 0.49078 0.49534 0.50381 0.50943 0.51394 0.51999 0.52222 0.54031 0.54527 0.55563 0.56177 0.56578 0.57931 0.58879 0.58999 0.59751 0.60819 0.61615 0.61929 0.62163 0.62688 0.63412 0.63448 0.64089 0.64811 0.66801 0.68342 0.69176 0.70495 0.71221 0.71927 0.72812 0.73525 0.74141 0.76409 0.76989 0.77315 0.78388 0.80420 0.80923 0.81583 0.83840 0.84743 0.85789 0.86488 0.87796 0.88159 0.89798 0.90322 0.91403 0.92785 0.94211 0.94755 0.94883 0.96175 0.96908 0.97522 0.98170 0.98724 1.00103 1.01688 1.02122 1.02935 1.04215 1.06110 1.06515 1.07419 1.10085 1.11875 1.13451 1.15312 1.16337 1.17068 1.17583 1.21291 1.21921 1.22804 1.25666 1.27049 1.28832 1.30093 1.31988 1.34473 1.36757 1.43056 1.45827 1.47057 1.49150 1.63187 1.69264 1.72520 1.75829 1.79008 22.22542 22.39588 22.43160 22.46451 22.48888 22.50627 22.54787 22.55968 22.57108 22.58041 22.58474 22.58886 22.60907 22.66223 22.68187 22.68687 22.69609 22.70789 22.72403 22.75061 22.75608 22.76627 22.77052 22.81281 41.45946 41.49310 41.53441 41.55730 41.59492 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 O 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 C C H H H H H H H H H H H H H H -0.261265 -0.416785 -0.260945 -0.426186 -0.216423 0.231892 0.251915 0.160379 0.113643 0.209357 0.188165 0.386272 0.195838 -0.397013 0.136443 -0.338770 -0.299369 -0.457278 -0.255939 -0.516270 -0.439001 -0.528105 -0.352408 -0.429122 0.316648 -0.367343 -0.253408 0.152607 0.035955 0.274576 0.260252 0.252393 0.248031 0.241578 0.291176 0.247947 0.279135 0.275510 0.227477 0.249281 0.241813 0.362663 0.384686 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 27 28 29 O 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 C C -0.261265 -0.054123 -0.260945 -0.041499 -0.216423 0.231892 0.251915 0.160379 0.113643 0.209357 0.188165 0.386272 0.195838 -0.122436 0.136443 -0.078518 -0.046976 -0.209247 -0.014360 -0.225094 -0.191054 -0.248970 -0.076899 -0.201646 0.316648 -0.118061 -0.011595 0.152607 0.035955 0.00000 -4.44608971e+00 1.62960804e+00 -1.00748876e+00 4.11741547e+02 -6.30664790e+01 3.60640499e+02 2.74411722e+01 1.19274275e+01 1.98166659e+02 -4.8587 -0.0007 -0.0006 -0.0005 0.6029 6.6215 31.2358 34.1655 37.2100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2274 34.1390 37.1862 60.5317 70.7696 83.8495 93.4272 128.6496 144.7622 160.0987 175.9360 182.6783 206.0016 229.2014 252.9456 267.9500 287.1353 313.4497 322.0182 333.5181 340.0683 384.5137 385.9501 415.4208 427.8454 440.6514 456.1289 465.9437 471.5449 480.6269 504.2664 521.6410 553.2794 575.0025 581.6715 584.1859 599.5428 608.1787 613.7484 625.3024 629.9206 655.0433 661.7220 700.9745 719.3825 722.6321 738.2110 745.2574 757.1715 775.9005 785.1347 787.2357 797.5178 823.6651 842.7289 844.4032 865.4021 873.1552 889.1061 905.2406 930.8064 935.9222 938.7262 951.2787 959.2146 984.5381 989.9820 999.3815 1023.7063 1057.0684 1080.9154 1097.4052 1099.6157 1117.6217 1142.1798 1156.4678 1170.3430 1178.4033 1191.3903 1213.4922 1214.6511 1227.1938 1239.1608 1252.6906 1283.2016 1293.3192 1311.0668 1329.1164 1361.8345 1370.7256 1381.1554 1384.2534 1396.4383 1421.8202 1429.4719 1445.5395 1454.0549 1489.2507 1497.6088 1518.0793 1550.0132 1559.3176 1575.2416 1577.1042 1595.1481 1612.0144 1616.8558 1640.2463 1651.6466 3129.8081 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