Gaussian 09 GINC-KIMIK2063 CBGUSER 000271127 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:6,7,8,2,3,4,17,16,15,14,13,10,9,12,11,5,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39CCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18001.inp" -scrdir="/scratch/" chk=000271127.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 000271127 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 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 2 3 4 5 6 18 19 7 20 21 8 22 23 9 10 24 25 26 27 28 29 30 31 32 11 33 13 34 12 14 13 15 35 16 36 17 37 17 38 39 1.557 1.5514 1.5573 1.5323 1.5256 1.108 1.1074 1.5263 1.109 1.1098 1.5257 1.1082 1.1081 1.3796 1.4317 1.0956 1.0977 1.0958 1.0963 1.0967 1.0958 1.0963 1.0977 1.0953 1.4283 1.0903 1.3717 1.0907 1.4183 1.4327 1.4294 1.431 1.0891 1.372 1.0884 1.3722 1.0886 1.4264 1.0886 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 18 1 1 1 7 7 20 1 1 1 8 8 22 1 1 9 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 5 5 11 5 5 13 9 9 12 11 11 13 10 10 12 11 11 16 12 12 17 14 14 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 13 34 34 12 14 14 13 15 15 12 35 35 16 36 36 17 37 37 17 38 38 16 39 39 110.9137 107.6773 107.4917 109.3393 111.2912 110.0489 114.0459 109.0685 109.0463 109.0837 109.4251 105.8491 114.5721 108.6693 109.2559 109.2416 108.7827 105.9711 113.8561 108.8994 109.5466 109.4011 109.2977 105.5039 120.3331 121.1183 118.5124 110.9863 111.5433 111.8003 107.3405 107.5076 107.4377 111.7029 111.7548 110.8299 107.5283 107.4268 107.3748 111.708 111.6186 111.1024 107.2 107.5099 107.4719 121.509 120.62 117.8704 121.2718 119.0938 119.6318 119.3689 121.6139 119.0172 118.5854 119.3816 122.0327 120.7419 120.6503 118.6075 120.4204 118.6311 120.9485 120.3646 118.6672 120.9682 120.4809 120.8893 118.6298 120.3352 120.9652 118.6996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 10 10 1 1 9 9 5 5 33 33 5 5 34 34 9 9 14 14 9 9 12 12 11 11 15 15 11 11 13 13 11 11 36 36 12 12 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 33 11 33 13 34 13 34 12 14 12 14 12 35 12 35 13 15 13 15 16 36 16 36 10 35 10 35 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 60.9787 -176.8105 -61.6579 -179.4257 -57.2149 57.9377 -60.8909 61.3199 176.4725 59.0787 -178.4423 -63.2485 -59.5172 62.9619 178.1556 178.6994 -58.8215 56.3722 176.2149 -61.4202 53.5006 -63.1939 59.171 174.0918 59.3351 -178.3001 -63.3792 -75.6771 102.098 162.6886 -19.5363 41.3184 -140.9064 178.3469 58.7012 -61.6233 56.1444 -63.5013 176.1742 -59.2238 -178.8695 60.806 -61.0807 59.4392 179.1636 176.7509 -62.7292 56.9952 61.503 -177.9771 -58.2527 62.9074 -57.1016 -177.0428 -59.1811 -179.1901 60.8687 -174.242 65.7489 -54.1922 178.9617 -1.3182 1.1293 -179.1506 -178.9248 0.4838 -1.1101 178.2985 -0.4111 179.5504 179.8614 -0.1771 0.3552 -179.8233 -179.0502 0.7713 -0.36 179.8445 179.6776 -0.118 -179.8711 0.1017 0.0905 -179.9367 0.3809 -179.4442 -179.8292 0.3457 0.0674 -179.9296 -179.7208 0.2821 -0.0103 179.9826 -179.9825 0.0104 0.0134 -179.9944 -179.9896 0.0026 -0.0425 179.9651 179.9644 -0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9912 LenP2D= 32686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00259 0.00265 0.00407 0.00427 0.00458 0.00866 0.01617 0.01715 0.01735 0.01750 0.01896 0.01935 0.01946 0.02009 0.02068 0.02088 0.02095 0.02129 0.02179 0.02215 0.02274 0.03193 0.03341 0.03380 0.04672 0.04729 0.04824 0.04839 0.04984 0.05382 0.05460 0.05469 0.05591 0.05606 0.05618 0.06968 0.08773 0.08929 0.08957 0.12088 0.12462 0.12612 0.14210 0.15006 0.15701 0.15842 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16026 0.16048 0.16069 0.16443 0.16585 0.21908 0.22000 0.22285 0.22327 0.22614 0.23036 0.23810 0.24459 0.24747 0.26247 0.27041 0.28310 0.29194 0.29778 0.29915 0.31473 0.32109 0.32655 0.32795 0.32854 0.32922 0.33240 0.33457 0.33939 0.33949 0.34043 0.34099 0.34123 0.34170 0.34174 0.34214 0.34610 0.34723 0.34924 0.34967 0.34976 0.34993 0.35026 0.35532 0.37200 0.38676 0.39276 0.40001 0.40309 0.41118 0.43598 0.47557 0.48512 0.48703 0.49884 RFO step: Lambda=-1.46491202D-07. 1 2 3 0.00179149 0.00000164 0.00000000 0.00000117 0.00000001 0.00000001 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 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 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 2.97114 2.95363 2.96827 2.93743 2.91702 2.09379 2.09443 2.91775 2.09318 2.09272 2.91655 2.09392 2.09349 2.65454 2.71847 2.08939 2.08825 2.08891 2.08850 2.08840 2.08960 2.08893 2.08838 2.08948 2.70505 2.07384 2.63990 2.06569 2.73669 2.71428 2.70386 2.71124 2.07324 2.63866 2.07294 2.63867 2.07277 2.70859 2.07060 2.07053 1.92440 1.86873 1.89934 1.92323 1.94031 1.90624 2.01850 1.88804 1.89384 1.89852 1.91181 1.84526 2.02089 1.90248 1.90183 1.89156 1.89037 1.84916 2.01763 1.89133 1.89130 1.91129 1.89987 1.84461 2.09549 2.14084 2.04680 1.92873 1.93842 1.95371 1.88195 1.87407 1.88410 1.95576 1.95633 1.92066 1.88101 1.87302 1.87318 1.95323 1.94071 1.92879 1.88310 1.87388 1.88116 2.13918 2.09520 2.04879 2.12547 2.08930 2.06841 2.08033 2.13083 2.07202 2.05985 2.08193 2.14140 2.11473 2.09309 2.07536 2.10864 2.07542 2.09913 2.10626 2.07517 2.10175 2.10043 2.09751 2.08524 2.09709 2.09949 2.08660 1.02881 -3.12083 -1.12676 3.12119 -1.02846 0.96562 -1.10361 1.02993 3.02400 1.04158 -3.10421 -1.09371 -1.01755 1.11984 3.13035 -3.13353 -0.99614 1.01436 -3.11798 -0.96571 1.02798 -1.02485 1.12742 3.12111 1.11133 -3.01959 -1.02590 -1.02999 2.09978 3.13044 -0.02298 1.00453 -2.14888 3.05334 0.96547 -1.14189 0.92538 -1.16248 3.01334 -1.08373 3.11159 1.00423 -1.05373 1.06380 -3.13627 3.08630 -1.07936 1.00376 1.08763 -3.07803 -0.99491 1.13057 -0.97677 -3.06517 -1.01115 -3.11849 1.07629 -3.01994 1.15590 -0.93251 3.12823 -0.00849 -0.00217 -3.13888 -3.12777 0.01202 0.00231 -3.14108 -0.00020 -3.13913 3.13664 -0.00229 -0.00006 3.13938 -3.13987 -0.00043 0.00246 -3.13757 3.14148 0.00145 3.13749 -0.00367 -0.00145 3.14057 -0.00234 3.14138 3.13762 -0.00184 -0.00031 3.14020 -3.14026 0.00026 0.00030 -3.14108 3.14145 0.00008 -0.00086 3.14045 -3.14136 -0.00005 0.00088 -3.14043 -3.14092 0.00094 0.00004 -0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00004 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00005 -0.00004 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00008 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 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0.00006 0.00010 0.00004 0.00007 -0.00023 0.00021 -0.00013 0.00004 0.00001 0.00002 -0.00002 -0.00018 -0.00006 0.00003 0.00022 0.00000 0.00001 -0.00032 0.00033 -0.00005 -0.00007 0.00010 0.00001 0.00007 -0.00012 -0.00005 0.00008 -0.00004 0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00200 0.00171 0.00184 0.00202 0.00173 0.00186 0.00214 0.00186 0.00198 -0.00111 -0.00112 -0.00097 -0.00106 -0.00108 -0.00092 -0.00101 -0.00103 -0.00087 -0.00017 0.00019 0.00015 -0.00038 -0.00002 -0.00005 -0.00049 -0.00013 -0.00017 0.00050 0.00148 0.00070 0.00168 0.00066 0.00164 0.00138 0.00126 0.00128 0.00155 0.00144 0.00145 0.00151 0.00140 0.00141 -0.00163 -0.00171 -0.00151 -0.00157 -0.00165 -0.00145 -0.00179 -0.00187 -0.00167 0.00084 0.00077 0.00080 0.00055 0.00048 0.00051 0.00046 0.00039 0.00042 0.00047 0.00013 -0.00045 -0.00080 -0.00039 -0.00038 0.00057 0.00057 0.00002 0.00005 0.00035 0.00038 -0.00023 -0.00027 -0.00024 -0.00027 0.00033 0.00019 0.00030 0.00016 -0.00013 -0.00012 -0.00010 -0.00009 -0.00022 -0.00019 -0.00007 -0.00004 -0.00010 -0.00005 -0.00025 -0.00020 -0.00001 0.00006 -0.00002 0.00005 -0.00001 0.00006 -0.00006 0.00001 0.00007 0.00000 0.00000 -0.00007 0.00002 -0.00019 0.00008 0.00005 0.00002 -0.00004 0.00000 0.00006 -0.00011 0.00009 0.00007 0.00002 0.00002 0.00012 -0.00009 0.00002 0.00002 0.00004 0.00005 0.00002 0.00006 0.00000 0.00003 0.00001 -0.00007 0.00005 0.00009 0.00002 0.00015 -0.00006 -0.00006 -0.00006 0.00002 0.00008 0.00002 0.00007 0.00002 -0.00007 0.00001 0.00002 -0.00024 0.00002 0.00019 0.00013 -0.00015 0.00007 0.00000 -0.00004 0.00005 -0.00021 0.00012 0.00009 -0.00031 0.00009 0.00001 0.00006 0.00011 0.00008 0.00002 0.00008 -0.00017 0.00022 -0.00017 0.00003 0.00005 0.00000 -0.00004 -0.00016 -0.00009 0.00005 0.00019 -0.00001 0.00003 -0.00027 0.00022 -0.00001 -0.00004 0.00008 0.00002 0.00009 -0.00016 -0.00002 0.00009 -0.00004 0.00005 0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00005 0.00004 -0.00008 0.00004 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 0.00211 0.00181 0.00192 0.00214 0.00183 0.00194 0.00233 0.00203 0.00213 -0.00161 -0.00168 -0.00154 -0.00156 -0.00163 -0.00149 -0.00163 -0.00170 -0.00156 -0.00098 -0.00061 -0.00063 -0.00119 -0.00082 -0.00084 -0.00125 -0.00089 -0.00091 0.00100 0.00155 0.00127 0.00182 0.00117 0.00171 0.00065 0.00058 0.00057 0.00087 0.00079 0.00078 0.00081 0.00074 0.00072 -0.00085 -0.00094 -0.00077 -0.00079 -0.00088 -0.00071 -0.00097 -0.00106 -0.00089 0.00082 0.00076 0.00081 0.00052 0.00046 0.00052 0.00047 0.00041 0.00046 0.00026 -0.00002 -0.00025 -0.00053 -0.00019 -0.00024 0.00034 0.00029 -0.00004 -0.00001 0.00023 0.00026 -0.00014 -0.00023 -0.00009 -0.00018 0.00025 0.00020 0.00022 0.00017 -0.00012 -0.00013 -0.00009 -0.00010 -0.00017 -0.00008 -0.00011 -0.00002 -0.00012 -0.00011 -0.00018 -0.00017 -0.00004 0.00004 -0.00003 0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00009 0.00005 0.00001 -0.00003 2.97115 2.95344 2.96835 2.93748 2.91704 2.09375 2.09444 2.91781 2.09307 2.09281 2.91662 2.09394 2.09351 2.65467 2.71838 2.08941 2.08827 2.08895 2.08856 2.08842 2.08966 2.08893 2.08840 2.08949 2.70498 2.07389 2.63999 2.06572 2.73684 2.71422 2.70380 2.71118 2.07326 2.63874 2.07296 2.63874 2.07279 2.70851 2.07061 2.07054 1.92416 1.86875 1.89953 1.92336 1.94015 1.90631 2.01849 1.88800 1.89389 1.89832 1.91193 1.84535 2.02058 1.90257 1.90184 1.89162 1.89047 1.84924 2.01765 1.89140 1.89112 1.91151 1.89970 1.84463 2.09553 2.14084 2.04676 1.92857 1.93834 1.95377 1.88214 1.87406 1.88413 1.95548 1.95656 1.92066 1.88097 1.87310 1.87320 1.95332 1.94055 1.92877 1.88318 1.87384 1.88121 2.13923 2.09519 2.04875 2.12548 2.08932 2.06838 2.08030 2.13087 2.07201 2.05982 2.08192 2.14145 2.11477 2.09300 2.07541 2.10864 2.07546 2.09908 2.10627 2.07521 2.10171 2.10043 2.09748 2.08528 2.09710 2.09945 2.08663 1.03092 -3.11903 -1.12485 3.12332 -1.02662 0.96756 -1.10129 1.03195 3.02613 1.03997 -3.10590 -1.09525 -1.01911 1.11821 3.12886 -3.13516 -0.99784 1.01280 -3.11896 -0.96633 1.02734 -1.02604 1.12659 3.12026 1.11008 -3.02047 -1.02680 -1.02898 2.10133 3.13171 -0.02116 1.00570 -2.14717 3.05399 0.96605 -1.14132 0.92625 -1.16169 3.01412 -1.08292 3.11233 1.00495 -1.05458 1.06286 -3.13704 3.08550 -1.08024 1.00304 1.08666 -3.07909 -0.99580 1.13139 -0.97601 -3.06436 -1.01063 -3.11803 1.07680 -3.01947 1.15631 -0.93204 3.12849 -0.00851 -0.00242 -3.13941 -3.12795 0.01179 0.00266 -3.14079 -0.00024 -3.13913 3.13687 -0.00202 -0.00019 3.13916 -3.13995 -0.00060 0.00271 -3.13737 -3.14149 0.00162 3.13737 -0.00380 -0.00154 3.14047 -0.00251 3.14130 3.13751 -0.00186 -0.00043 3.14009 -3.14044 0.00009 0.00026 -3.14104 3.14142 0.00013 -0.00087 3.14049 -3.14138 -0.00002 0.00097 -3.14039 -3.14092 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.007843 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.969536e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 2 3 4 5 6 18 19 7 20 21 8 22 23 9 10 24 25 26 27 28 29 30 31 32 11 33 13 34 12 14 13 15 35 16 36 17 37 17 38 39 1.5723 1.563 1.5707 1.5544 1.5436 1.108 1.1083 1.544 1.1077 1.1074 1.5434 1.1081 1.1078 1.4047 1.4386 1.1057 1.1051 1.1054 1.1052 1.1051 1.1058 1.1054 1.1051 1.1057 1.4314 1.0974 1.397 1.0931 1.4482 1.4363 1.4308 1.4347 1.0971 1.3963 1.097 1.3963 1.0969 1.4333 1.0957 1.0957 -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 = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 6 18 1 1 1 7 7 20 1 1 1 8 8 22 1 1 9 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 5 5 11 5 5 13 9 9 12 11 11 13 10 10 12 11 11 16 12 12 17 14 14 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 13 34 34 12 14 14 13 15 15 12 35 35 16 36 36 17 37 37 17 38 38 16 39 39 110.2601 107.0702 108.8241 110.1931 111.1713 109.2194 115.6514 108.1768 108.5093 108.7772 109.5386 105.7258 115.7883 109.0042 108.9667 108.3785 108.31 105.9491 115.6015 108.3651 108.3633 109.5089 108.8544 105.6883 120.0625 122.6614 117.2729 110.5082 111.0635 111.9394 107.8277 107.3763 107.9509 112.0566 112.0896 110.046 107.7739 107.3162 107.3254 111.9117 111.1944 110.5116 107.8935 107.3655 107.7826 122.566 120.0462 117.3873 121.7804 119.7082 118.5113 119.1942 122.0875 118.7182 118.0209 119.2856 122.6934 121.1654 119.9249 118.9096 120.8159 118.9128 120.2713 120.68 118.8984 120.4216 120.3458 120.1788 119.4755 120.1544 120.2921 119.5535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 10 10 1 1 9 9 5 5 33 33 5 5 34 34 9 9 14 14 9 9 12 12 11 11 15 15 11 11 13 13 11 11 36 36 12 12 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 33 11 33 13 34 13 34 12 14 12 14 12 35 12 35 13 15 13 15 16 36 16 36 10 35 10 35 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 58.9464 -178.8106 -64.5587 178.8308 -58.9262 55.3257 -63.2324 59.0106 173.2625 59.6783 -177.8583 -62.6649 -58.3011 64.1623 179.3557 -179.538 -57.0746 58.1188 -178.6469 -55.3312 58.8988 -58.7196 64.5961 178.8262 63.6747 -173.0096 -58.7795 -59.0139 120.3087 179.3609 -1.3164 57.5554 -123.122 174.9434 55.3175 -65.4255 53.0205 -66.6055 172.6516 -62.0931 178.281 57.538 -60.3742 60.9512 -179.695 176.8318 -61.8428 57.511 62.3165 -176.3581 -57.0043 64.777 -55.9648 -175.6215 -57.9347 -178.6765 61.6668 -173.0301 66.2281 -53.4286 179.2343 -0.4863 -0.1241 -179.8447 -179.2078 0.6888 0.1326 -179.9708 -0.0114 -179.8588 179.7163 -0.1311 -0.0034 179.8734 -179.9012 -0.0244 0.1408 -179.7694 -180.0066 0.0833 179.7649 -0.2103 -0.0833 179.9415 -0.1343 179.9877 179.7726 -0.1054 -0.0179 179.9205 -179.9237 0.0147 0.017 -179.9706 179.9919 0.0043 -0.0495 179.9346 -179.9869 -0.0028 0.0506 -179.9336 -179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:6,7,8,2,3,4,17,16,15,14,13,10,9,12,11,5,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39CCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557039 0.000000 1.551419 2.560437 0.000000 1.557291 2.514382 2.536185 0.000000 1.532273 2.491270 2.545804 2.531619 0.000000 2.586036 1.525586 3.090074 3.912462 3.010193 0.000000 2.589582 3.079855 1.526322 3.052298 3.930515 3.699640 0.000000 2.583533 3.909733 3.077899 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2.572328 0.000000 1.570739 2.527666 2.570032 0.000000 1.554420 2.542709 2.571783 2.547728 0.000000 2.637425 1.543621 3.117571 3.958182 3.126598 0.000000 2.631858 3.124347 1.544006 3.108597 3.985242 3.728588 0.000000 2.635200 3.957832 3.111511 1.543370 3.136645 5.255223 3.697698 0.000000 2.564590 3.078528 3.887561 3.073230 1.404724 3.714983 5.181604 3.708692 0.000000 2.626632 3.681729 2.905883 3.706722 1.438553 3.834255 4.449877 3.885237 2.427887 0.000000 3.903394 4.410280 5.056664 4.418559 2.487368 4.767636 6.459340 4.786896 1.431450 2.835340 0.000000 4.449298 5.160051 5.234288 5.184048 2.895075 5.264870 6.751831 5.316632 2.483673 2.463251 1.448194 0.000000 3.912760 4.827878 4.300585 4.858060 2.477453 4.835676 5.844399 4.900176 2.818638 1.396975 2.468084 1.430821 0.000000 5.071838 5.360581 6.363839 5.363140 3.803897 5.749760 7.690541 5.758496 2.509285 4.271537 1.436338 2.481796 3.776700 0.000000 5.883447 6.538525 6.634121 6.567507 4.329466 6.540801 8.162605 6.604122 3.790415 3.788245 2.487657 1.434726 2.514624 2.840185 0.000000 6.332592 6.665666 7.519369 6.677505 4.950593 6.905280 8.915781 6.932922 3.781215 5.117593 2.463255 2.848389 4.278556 1.396320 2.452517 0.000000 6.678818 7.177816 7.637707 7.201363 5.165293 7.252883 9.126436 7.304922 4.287454 4.923270 2.856271 2.460189 3.782952 2.454869 1.396321 1.433322 0.000000 2.187804 1.107985 3.520220 2.718570 2.744389 2.170590 4.126481 4.187019 2.732942 4.061870 4.020678 5.027426 5.008693 4.722657 6.334580 6.067718 6.769512 0.000000 2.192437 1.108327 2.829925 2.693089 3.496334 2.180712 2.790540 4.155852 4.066217 4.612762 5.444870 6.225451 5.839976 6.343108 7.617747 7.681256 8.246252 1.766828 0.000000 2.190296 3.528652 1.107663 2.829294 2.779072 4.119953 2.165484 2.777867 4.117327 2.769111 5.134067 5.128006 4.080628 6.484867 6.470231 7.552917 7.548009 4.352315 3.836374 0.000000 2.189626 2.818092 1.107418 3.526261 2.786782 2.768711 2.164408 4.122357 4.128938 2.766081 5.142101 5.129109 4.076683 6.494605 6.468699 7.559193 7.549277 3.820073 3.227095 1.768451 0.000000 2.189006 2.690299 2.825371 1.108054 3.498124 4.154106 2.771397 2.179905 4.061423 4.629874 5.450363 6.243136 5.862086 6.344701 7.640274 7.690515 8.264918 2.986799 2.380510 3.242467 3.824778 0.000000 2.188817 2.720729 3.519859 1.107829 2.751719 4.188860 4.115288 2.171259 2.730249 4.086295 4.032263 5.053956 5.039432 4.727981 6.366114 6.082714 6.796168 2.440607 2.989885 3.828929 4.352283 1.766050 0.000000 3.581298 2.191145 4.141696 4.718291 4.078668 1.105659 4.532004 6.125719 4.418902 4.858856 5.409115 6.025504 5.755464 6.197491 7.222801 7.338076 7.797775 2.469651 2.539388 5.180200 3.818443 4.783866 4.792157 0.000000 2.877600 2.197735 3.444110 4.307216 2.775442 1.105055 4.401673 5.454891 3.246468 3.253074 4.044625 4.396404 4.026894 5.049424 5.592238 6.088890 6.324759 2.565730 3.106519 4.269821 2.943846 4.750007 4.454824 1.786549 0.000000 2.967568 2.209015 2.856928 4.352354 3.623759 1.105406 3.257925 5.518154 4.497684 4.052681 5.537315 5.827490 5.147534 6.643286 7.108015 7.756388 7.962640 3.104285 2.531597 3.874816 2.270439 4.431799 4.819034 1.781688 1.787744 0.000000 2.927274 2.819932 2.210654 3.510047 4.354071 3.258247 1.105189 4.435316 5.426379 4.969043 6.749193 7.157510 6.347143 7.903337 8.573142 9.166885 9.467024 3.832985 2.232561 3.103607 2.544768 3.014324 4.348515 3.855814 4.133482 2.745217 0.000000 2.932073 3.541385 2.211024 2.807817 4.352447 4.476821 1.105133 3.214359 5.422064 4.971996 6.747058 7.159326 6.350991 7.900055 8.576762 9.166017 9.469323 4.374540 3.060121 2.543301 3.102798 2.228362 3.826149 5.222712 5.174111 4.183525 1.785621 0.000000 3.571986 4.116144 2.185664 4.107811 4.757024 4.468336 1.105770 4.448682 6.049957 4.942059 7.242313 7.357756 6.296642 8.541228 8.726398 9.704901 9.789005 5.161887 3.813209 2.484795 2.480339 3.802489 5.155755 5.273701 5.077049 3.781339 1.780917 1.780977 0.000000 2.959962 4.347630 2.843413 2.208450 3.625695 5.512786 3.217613 1.105412 4.486427 4.094906 5.548597 5.869389 5.203014 6.646127 7.162199 7.776881 8.006197 4.813875 4.431258 2.275991 3.869203 2.532832 3.104748 6.444724 5.772322 5.556094 4.135422 2.688303 3.753661 0.000000 2.882252 4.312669 3.447051 2.199216 2.793920 5.461626 4.381728 1.105122 3.242202 3.323174 4.070394 4.464314 4.113159 5.059823 5.671635 6.121273 6.387659 4.456417 4.756720 2.953063 4.287529 3.107086 2.565957 6.385589 5.436763 5.786572 5.148817 4.096626 5.066762 1.787152 0.000000 3.579675 4.718375 4.133091 2.191002 4.092754 6.126174 4.492921 1.105707 4.418499 4.915285 5.439228 6.092028 5.831893 6.217051 7.305895 7.381519 7.870137 4.792890 4.783743 3.826914 5.179067 2.535851 2.473154 6.908314 6.381519 6.448281 5.168842 3.802368 5.245380 1.781609 1.786130 0.000000 2.761347 2.921143 4.279789 2.897036 2.172863 3.807970 5.348392 3.772358 1.097429 3.434594 2.167636 3.463409 3.915781 2.710143 4.652610 4.100699 4.903564 2.235923 3.766510 4.646740 4.661055 3.748266 2.208377 4.318891 3.564912 4.719329 5.461594 5.455061 6.329659 4.685025 3.526657 4.284333 0.000000 2.841983 3.962628 2.495316 3.991819 2.196124 4.000100 3.972803 4.060128 3.422929 1.093118 3.928344 3.441671 2.145758 5.364429 4.658161 6.180147 5.885468 4.588277 4.744392 2.196793 2.183689 4.765454 4.614817 5.083848 3.565340 3.915132 4.593945 4.599823 4.247684 3.970703 3.644131 5.147471 4.348184 0.000000 4.789992 5.737949 4.900777 5.774731 3.467768 5.598508 6.416792 5.678326 3.915702 2.164335 3.462673 2.183721 1.097110 4.660384 2.747282 4.924374 4.136353 6.016426 6.719815 4.554540 4.545138 6.747954 6.052821 6.530548 4.761836 5.757122 6.976691 6.983110 6.707311 5.830244 4.865319 6.625108 5.012884 2.466085 0.000000 5.158835 5.258058 6.592951 5.247582 4.140216 5.799166 7.783371 5.783195 2.738767 4.906443 2.188584 3.473230 4.653128 1.096953 3.937138 2.167315 3.452317 4.443373 6.139045 6.815540 6.829015 6.130402 4.433653 6.117225 5.252660 6.781717 7.907454 7.901326 8.720396 6.763307 5.233331 6.106309 2.478415 5.986212 5.613742 0.000000 6.505723 7.241497 7.045108 7.277239 4.968096 7.128045 8.589057 7.206262 4.667050 4.139275 3.476985 2.186905 2.748481 3.937044 1.096865 3.451564 2.168843 7.161812 8.316785 6.786567 6.780778 8.345082 7.199318 7.858416 6.146815 7.566781 9.056054 9.062032 9.035027 7.636755 6.244109 7.958798 5.609598 4.821199 2.524224 5.033997 0.000000 7.235401 7.466120 8.496106 7.474423 5.925292 7.733438 9.849082 7.754142 4.671247 6.187837 3.457437 3.944027 5.374268 2.165300 3.438122 1.095713 2.191013 6.761962 8.442927 8.560922 8.568342 8.449615 6.773062 8.065736 6.950797 8.641930 10.056836 10.055233 10.679629 8.656603 6.973626 8.101473 4.805644 7.258694 6.003095 2.500103 4.348750 0.000000 7.761510 8.256073 8.678630 8.282991 6.237864 8.271734 10.181150 8.331219 5.383106 5.904466 3.951857 3.455482 4.676989 3.440296 2.166478 2.191833 1.095677 7.842829 9.329976 8.552854 8.552339 9.351817 7.872681 8.788665 7.309954 8.963960 10.532397 10.535966 10.812757 9.015415 7.380495 8.871152 5.980344 6.815271 4.849254 4.348641 2.504397 2.512896 0.000000 0.9452297 0.2544051 0.2534906 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= 210 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9880 LenP2D= 32427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.11D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -659.716738178586 -659.845001844461 -0.128263665875 -660.079396560930 -0.234394716469 -660.078997766330 0.000398794600 -660.086731348140 -0.007733581810 -660.087283110787 -0.000551762647 -660.087298888399 -0.000015777612 -660.087303535786 -0.000004647387 -660.087382118722 -0.000078582935 -660.087382351572 -0.000000232851 -660.087382363611 -0.000000012038 -660.087382641857 -0.000000278247 -660.087382658272 -0.000000016415 -660.087382658607 -0.000000000336 -660.087382658657 -0.000000000050 -660.087382658657 0.000000000000 -660.087382659 16 6.571242457697e+02 -3.919343773392e+03 1.407842695838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29114631e-01 -1.47673492e-03 3.42342082e-02 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 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 1 1 1 1 0.001751729 -0.004898018 0.002538290 0.003476487 -0.002847811 0.003959705 -0.003708917 0.004972453 -0.003090147 0.002173669 -0.001845218 0.004100649 0.011546340 0.006524970 -0.005145312 -0.001494489 0.003984706 0.003535130 0.003064747 0.000297781 -0.000377032 -0.001251523 -0.002910851 -0.004268498 -0.013187022 -0.005364934 0.003477953 0.013980134 -0.000891673 0.000549029 0.004507949 -0.014467279 0.008628659 -0.004662829 0.014591613 -0.008175107 -0.016103283 0.002809595 -0.001516071 0.015518362 -0.002215981 0.001535885 0.011491882 0.009491804 -0.004994416 -0.016584678 0.000413414 -0.000553390 -0.013509540 -0.008062747 0.004099672 -0.000898933 -0.000656726 -0.001283266 0.000324353 -0.000968120 0.000173390 -0.000290005 0.001714564 0.000919234 0.003209842 -0.002599781 -0.000853669 -0.001381952 -0.000257066 0.001319658 0.001144021 0.000352957 0.000210656 0.001821844 0.000955794 0.006210706 -0.004150367 0.000878293 -0.000672968 0.004167233 0.004167472 -0.002272782 0.002324124 0.001617996 0.004847849 0.002517611 -0.004277774 -0.001477035 0.003175674 0.003574207 -0.004006157 0.003773578 0.001572690 -0.004247134 -0.004199308 0.000469999 -0.000556141 0.001440238 -0.006674575 -0.000875142 0.000314731 -0.003056082 0.001565871 -0.000880274 0.001089411 -0.001957804 -0.001287982 0.004579094 -0.002327057 0.001245254 -0.004821017 0.002629359 -0.001699354 0.004583721 -0.002525099 -0.002844160 -0.003641017 0.001941777 -0.004835187 0.001814137 -0.001069246 0.016584678 0.005249996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.094499518498 -660.094514884467 -0.000015365969 -660.094514870383 0.000000014084 -660.094514898431 -0.000000028048 -660.094514901861 -0.000000003430 -660.094514902501 -0.000000000640 -660.094514902504 -0.000000000003 -660.094514902503 0.000000000001 -660.094514903 8 6.563942842786e+02 -3.887172970486e+03 1.392200972142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.912111 -9.912105 -9.911053 -9.909104 -9.904074 -9.903691 -9.902988 -9.902646 -9.901717 -9.899301 -9.897520 -9.887852 -9.887809 -9.887699 -9.880995 -9.875474 -9.875415 -0.791394 -0.758786 -0.727846 -0.695990 -0.671253 -0.668728 -0.665494 -0.645024 -0.604464 -0.572472 -0.547638 -0.545744 -0.531513 -0.529912 -0.480688 -0.459301 -0.443531 -0.431171 -0.414396 -0.407666 -0.394313 -0.388313 -0.377120 -0.370476 -0.364883 -0.354727 -0.352213 -0.348694 -0.343987 -0.341448 -0.327309 -0.320775 -0.310356 -0.305666 -0.298269 -0.298054 -0.288882 -0.285800 -0.282120 -0.269285 -0.265452 -0.254762 -0.249126 -0.214450 -0.188137 -0.066896 -0.036053 -0.006902 0.050518 0.070661 0.089192 0.091460 0.103921 0.108826 0.115721 0.121739 0.125718 0.130044 0.132823 0.134133 0.137559 0.141302 0.144598 0.148304 0.154241 0.164818 0.168802 0.170880 0.172063 0.176555 0.188876 0.189202 0.194200 0.202933 0.205035 0.209873 0.221475 0.225483 0.230616 0.240040 0.241816 0.244688 0.249784 0.256286 0.261605 0.267514 0.282509 0.285014 0.294964 0.303424 0.306819 0.317075 0.326386 0.329033 0.340713 0.346137 0.348445 0.354655 0.362877 0.366005 0.375537 0.377484 0.383255 0.385275 0.397518 0.398390 0.403853 0.405529 0.408527 0.416758 0.427604 0.436943 0.438194 0.441477 0.451521 0.469663 0.474671 0.477173 0.479467 0.506770 0.513923 0.531665 0.537388 0.554854 0.572706 0.583103 0.587058 0.612243 0.621183 0.625192 0.637585 0.638963 0.646448 0.658658 0.675664 0.685826 0.707246 0.765185 0.776349 0.781214 0.823185 0.900230 0.904610 0.911777 0.939428 0.943080 0.955270 0.962666 0.972927 0.990878 0.995570 1.012856 1.022449 1.042616 1.055724 1.071593 1.098761 1.102054 1.103242 1.124540 1.138928 1.146916 1.149423 1.154110 1.169521 1.176657 1.190400 1.197812 1.232693 1.234942 1.242254 1.292820 1.317849 1.327723 1.350198 1.416929 1.423297 1.451128 1.490554 1.542248 22.307734 22.481178 22.539878 22.573290 22.586890 22.603771 22.614027 22.620997 22.665331 22.669925 22.687122 22.696636 22.706462 22.750361 22.773002 22.780584 22.813055 15.956375 15.956559 15.953369 15.954855 15.955712 15.955491 15.954840 15.954618 15.953858 15.953945 15.952661 15.957026 15.957913 15.957792 15.956950 15.957163 15.957251 1.464558 1.386089 1.449844 1.578506 1.341048 1.402995 1.596723 1.616093 1.441478 1.301039 1.472432 1.509268 1.314707 1.385656 1.402849 1.049527 1.337719 1.160336 0.866749 1.215476 1.243685 0.878112 1.267339 1.337668 1.227506 1.070615 1.027144 1.203699 1.118959 0.931285 1.274882 1.162917 1.295775 1.081128 1.161746 1.290216 1.372334 1.057020 1.094858 1.398927 1.248642 1.352534 1.126720 1.201748 1.232212 1.378630 1.461435 1.372462 1.605615 1.037197 1.054883 1.113233 1.063811 1.198743 1.172287 1.110491 1.216953 1.419355 1.107728 1.125645 1.206313 1.154104 1.145684 1.075325 1.119991 1.206642 0.957115 0.975934 0.854438 1.187524 1.010590 1.243751 1.361220 1.213362 1.334690 1.090949 1.415722 1.295741 1.194542 1.220813 1.268695 1.162456 1.154866 1.239703 1.364992 1.584533 1.348245 1.441103 1.593664 1.296947 1.329507 1.370555 1.815038 1.463406 2.051973 1.744246 1.471152 1.585255 1.697694 1.440252 1.717925 1.771885 1.513862 1.772253 1.896001 1.896861 1.635095 2.215575 1.788327 2.301314 2.530147 1.621556 2.586315 2.314034 2.358162 1.842677 1.795634 1.799624 2.364066 1.702814 2.250046 2.069442 1.607630 2.171646 2.340844 1.703409 2.454836 2.540255 1.774565 2.242871 1.752448 2.168809 1.804637 2.627490 2.163824 3.013935 2.660278 2.320311 1.999216 2.165703 2.414538 2.872789 2.815560 2.641266 3.060183 2.854302 3.115674 2.874057 2.839150 2.980796 2.935441 2.944648 3.081098 2.983170 2.734059 2.916219 2.629529 2.773544 2.592393 2.830768 2.687526 2.649632 2.583481 2.660224 2.623004 2.704965 2.831728 2.680451 3.010262 2.580879 2.751999 2.787252 3.040108 2.791666 2.712671 2.828497 2.872609 2.896096 3.029582 3.061887 57.409571 57.408581 57.412872 57.400091 57.407298 57.408994 57.411744 57.403060 57.380467 57.383481 57.399121 57.396548 57.400444 57.398713 57.387336 57.400760 57.382034 6.563942842786D+02 PT2861.100S 2018-03-16T06:49:08.000+01:00 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 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 H H H H 0.297790 -0.420650 -0.452972 -0.440057 0.478121 -0.737235 -0.765651 -0.737031 -0.615012 -0.381256 0.343821 0.365181 -0.485206 -0.436311 -0.411167 -0.250421 -0.250043 0.206877 0.202363 0.219727 0.193111 0.206541 0.191693 0.216872 0.245103 0.215385 0.225618 0.225032 0.219862 0.219670 0.246136 0.214325 0.238877 0.228954 0.236434 0.243313 0.241904 0.229970 0.230334 0.00000 -9.90369 -9.90299 -9.90265 -9.90172 -9.89930 -9.89752 -9.88785 -9.88781 -9.88770 -9.88099 -9.87547 -9.87542 -0.79139 -0.75879 -0.72785 -0.69599 -0.67125 -0.66873 -0.66549 -0.64502 -0.60446 -0.57247 -0.54764 -0.54574 -0.53151 -0.52991 -0.48069 -0.45930 -0.44353 -0.43117 -0.41440 -0.40767 -0.39431 -0.38831 -0.37712 -0.37048 -0.36488 -0.35473 -0.35221 -0.34869 -0.34399 -0.34145 -0.32731 -0.32077 -0.31036 -0.30567 -0.29827 -0.29805 -0.28888 -0.28580 -0.28212 -0.26929 -0.26545 -0.25476 -0.24913 -0.21445 -0.18814 -0.06690 -0.03605 -0.00690 0.05052 0.07066 0.08919 0.09146 0.10392 0.10883 0.11572 0.12174 0.12572 0.13004 0.13282 0.13413 0.13756 0.14130 0.14460 0.14830 0.15424 0.16482 0.16880 0.17088 0.17206 0.17655 0.18888 0.18920 0.19420 0.20293 0.20503 0.20987 0.22148 0.22548 0.23062 0.24004 0.24182 0.24469 0.24978 0.25629 0.26161 0.26751 0.28251 0.28501 0.29496 0.30342 0.30682 0.31707 0.32639 0.32903 0.34071 0.34614 0.34845 0.35466 0.36288 0.36601 0.37554 0.37748 0.38325 0.38527 0.39752 0.39839 0.40385 0.40553 0.40853 0.41676 0.42760 0.43694 0.43819 0.44148 0.45152 0.46966 0.47467 0.47717 0.47947 0.50677 0.51392 0.53166 0.53739 0.55485 0.57271 0.58310 0.58706 0.61224 0.62118 0.62519 0.63758 0.63896 0.64645 0.65866 0.67566 0.68583 0.70725 0.76518 0.77635 0.78121 0.82318 0.90023 0.90461 0.91178 0.93943 0.94308 0.95527 0.96267 0.97293 0.99088 0.99557 1.01286 1.02245 1.04262 1.05572 1.07159 1.09876 1.10205 1.10324 1.12454 1.13893 1.14692 1.14942 1.15411 1.16952 1.17666 1.19040 1.19781 1.23269 1.23494 1.24225 1.29282 1.31785 1.32772 1.35020 1.41693 1.42330 1.45113 1.49055 1.54225 22.30773 22.48118 22.53988 22.57329 22.58689 22.60377 22.61403 22.62100 22.66533 22.66993 22.68712 22.69664 22.70646 22.75036 22.77300 22.78058 22.81306 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.17440 0.81386 0.72029 0.57206 0.84280 0.85893 0.85809 -0.02619 -0.04836 -0.04551 1.17432 0.81416 0.72234 0.65606 0.91875 0.87489 0.85220 0.17150 0.11524 0.11229 1.17427 0.81415 0.71855 0.67719 0.85692 0.89960 0.90407 0.06913 0.17316 0.17402 1.17432 0.81416 0.72221 0.65684 0.91903 0.85653 0.87145 0.17169 0.12593 0.10173 1.17443 0.81382 0.74970 0.46793 0.90785 0.84207 0.81697 -0.13734 -0.09445 -0.01133 1.17424 0.81434 0.72179 0.70111 0.92393 0.87326 0.91001 0.24414 0.15122 0.21267 1.17423 0.81430 0.71992 0.71596 0.86991 0.91845 0.91880 0.15132 0.23732 0.24106 1.17424 0.81434 0.72180 0.70094 0.92381 0.91379 0.86959 0.24498 0.21789 0.14567 1.17433 0.81384 0.74515 0.59091 0.91739 0.86738 0.84151 0.15086 0.25148 0.25367 1.17437 0.81395 0.74770 0.58633 0.93602 0.85321 0.82819 0.07948 0.19509 0.21478 1.17435 0.81376 0.75305 0.46258 0.92663 0.85139 0.82852 -0.08645 -0.07709 0.00323 1.17435 0.81382 0.75502 0.45498 0.92391 0.85351 0.83115 -0.08964 -0.09176 -0.00720 1.17437 0.81395 0.74877 0.57184 0.92559 0.85833 0.83090 0.13344 0.19301 0.20829 1.17438 0.81400 0.75245 0.55019 0.92282 0.85859 0.83096 0.08499 0.21823 0.22732 1.17438 0.81401 0.75284 0.54521 0.91419 0.86321 0.83439 0.06497 0.21943 0.22812 1.17441 0.81414 0.75371 0.53221 0.93069 0.84962 0.82395 0.06750 0.13297 0.16789 1.17441 0.81415 0.75351 0.53429 0.93952 0.84487 0.82053 0.14167 0.09055 0.13337 0.51631 0.28520 0.51519 0.28451 0.51594 0.27321 0.51617 0.27385 0.51533 0.28312 0.51648 0.28568 0.51098 0.27674 0.50976 0.25269 0.51257 0.27131 0.51241 0.26419 0.51249 0.26365 0.51082 0.27358 0.51263 0.27033 0.50974 0.25314 0.51100 0.27699 0.51731 0.25287 0.51968 0.23132 0.51613 0.25215 0.51650 0.24528 0.51608 0.24618 0.51630 0.25775 0.51623 0.25753 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 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 H H H H 0.279630 -0.411754 -0.461058 -0.413897 0.470356 -0.726700 -0.761277 -0.727049 -0.606524 -0.429115 0.350025 0.381860 -0.458484 -0.433937 -0.410773 -0.247099 -0.246866 0.198492 0.200304 0.210847 0.209983 0.201541 0.197841 0.212273 0.237555 0.216116 0.223397 0.223855 0.215597 0.217038 0.237119 0.212011 0.229819 0.248999 0.231720 0.238220 0.237739 0.225951 0.226244 0.00000 2.31779165e-01 -1.68390999e-02 2.34732065e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5891 -0.0428 0.0597 0.5937 -96.5205 -101.9338 -104.0605 -0.0444 -0.2087 -6.7475 4.3177 -1.0955 -3.2222 -0.0444 -0.2087 -6.7475 -91.3394 1.8442 -0.7761 -18.3839 3.6122 -1.7811 -13.8566 2.7664 -4.1803 13.5836 -4673.3889 -911.9369 -908.1489 25.3712 2.0446 16.1618 -33.4897 20.5049 -24.4203 -962.9852 -978.7671 -286.0757 -62.2288 0.3853 11.6637 0 -660.0945149 6.079E-9 3.399E-5 3.2101254,-0.8144627,-2.3956627,-0.0330141,-0.1551388,-5.016582 C01 [X(C17H22)] 0.2317792 -0.0168391 0.0234732 @ 0.000021530 -0.000033673 -0.000080581 0.000054419 0.000004356 0.000059783 -0.000086000 0.000007703 -0.000019045 0.000051273 0.000016552 0.000034011 0.000017716 0.000093838 -0.000051578 -0.000047272 0.000036595 0.000011681 0.000024350 -0.000043504 -0.000012163 -0.000000508 -0.000021212 -0.000040976 -0.000080142 0.000035377 0.000017128 0.000035111 -0.000059874 0.000030238 0.000028101 -0.000096876 0.000074344 -0.000036464 0.000075299 -0.000083161 -0.000062813 -0.000056370 0.000012355 0.000057633 0.000020343 -0.000017020 0.000060158 -0.000018885 -0.000006310 -0.000045206 0.000036263 -0.000045355 0.000004345 -0.000074759 0.000045158 -0.000003484 0.000040986 -0.000011030 -0.000002730 0.000026178 -0.000002872 0.000022637 -0.000002211 0.000041868 -0.000021898 0.000029431 -0.000007405 0.000001702 0.000010346 0.000026448 0.000009800 -0.000006693 0.000006152 0.000013799 0.000006065 -0.000018536 -0.000002690 -0.000002371 -0.000025018 -0.000012509 0.000019096 0.000001403 -0.000030726 0.000015113 0.000017459 0.000014140 0.000021790 0.000017342 0.000002306 0.000009555 -0.000007664 -0.000002770 -0.000028359 0.000018733 0.000005223 0.000001617 0.000034404 0.000010158 0.000013380 0.000014630 0.000000579 -0.000009171 -0.000000796 -0.000005994 -0.000004115 -0.000012984 0.000009111 -0.000012083 -0.000010297 -0.000008706 -0.000000490 0.000003217 -0.000014877 -0.000024350 -0.000004310 0.000014673 -0.000011455 0.000004986 0.000006026 -0.000013429 -0.000014240 204.18189999999993 AuxInfo=1/0/N:6,7,8,2,3,4,17,16,15,14,13,10,9,12,11,5,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39CCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000271127 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:6,7,8,2,3,4,17,16,15,14,13,10,9,12,11,5,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39CCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4430.inp" -scrdir="/scratch/" chk=000271127-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 000271127 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 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000242 0.000069 0.075524 0.027768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.4832236778 214 496 214 62 62 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 39 39 39 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 0 204.18189999999993 AuxInfo=1/0/N:6,7,8,2,3,4,17,16,15,14,13,10,9,12,11,5,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39CCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.572258 0.000000 1.562993 2.572328 0.000000 1.570740 2.527666 2.570032 0.000000 1.554419 2.542709 2.571784 2.547728 0.000000 2.637424 1.543621 3.117572 3.958182 3.126598 0.000000 2.631858 3.124347 1.544006 3.108598 3.985243 3.728588 0.000000 2.635201 3.957833 3.111511 1.543370 3.136645 5.255223 3.697699 0.000000 2.564590 3.078528 3.887561 3.073230 1.404723 3.714983 5.181604 3.708691 0.000000 2.626632 3.681729 2.905884 3.706722 1.438553 3.834255 4.449877 3.885237 2.427886 0.000000 3.903393 4.410280 5.056665 4.418559 2.487368 4.767636 6.459340 4.786896 1.431450 2.835340 0.000000 4.449297 5.160051 5.234289 5.184047 2.895074 5.264869 6.751831 5.316632 2.483672 2.463251 1.448194 0.000000 3.912760 4.827878 4.300585 4.858060 2.477453 4.835676 5.844399 4.900176 2.818639 1.396975 2.468085 1.430821 0.000000 5.071838 5.360582 6.363839 5.363140 3.803897 5.749760 7.690541 5.758496 2.509286 4.271537 1.436337 2.481795 3.776700 0.000000 5.883447 6.538525 6.634122 6.567506 4.329466 6.540801 8.162604 6.604122 3.790415 3.788244 2.487657 1.434726 2.514624 2.840185 0.000000 6.332592 6.665666 7.519369 6.677505 4.950592 6.905280 8.915781 6.932921 3.781215 5.117592 2.463255 2.848388 4.278556 1.396319 2.452517 0.000000 6.678818 7.177816 7.637707 7.201362 5.165293 7.252883 9.126437 7.304922 4.287454 4.923269 2.856271 2.460189 3.782953 2.454868 1.396322 1.433322 0.000000 2.187804 1.107985 3.520220 2.718569 2.744389 2.170589 4.126480 4.187019 2.732942 4.061869 4.020679 5.027426 5.008693 4.722658 6.334580 6.067718 6.769512 0.000000 2.192437 1.108327 2.829926 2.693089 3.496334 2.180712 2.790540 4.155852 4.066217 4.612762 5.444870 6.225450 5.839976 6.343108 7.617747 7.681255 8.246252 1.766828 0.000000 2.190295 3.528652 1.107663 2.829294 2.779071 4.119952 2.165485 2.777868 4.117326 2.769111 5.134066 5.128006 4.080627 6.484866 6.470231 7.552916 7.548008 4.352315 3.836374 0.000000 2.189625 2.818091 1.107418 3.526261 2.786782 2.768711 2.164408 4.122357 4.128937 2.766081 5.142101 5.129109 4.076682 6.494604 6.468698 7.559192 7.549276 3.820073 3.227095 1.768451 0.000000 2.189006 2.690300 2.825371 1.108054 3.498125 4.154106 2.771396 2.179905 4.061423 4.629874 5.450363 6.243136 5.862086 6.344702 7.640274 7.690515 8.264919 2.986799 2.380510 3.242467 3.824778 0.000000 2.188817 2.720729 3.519859 1.107828 2.751719 4.188860 4.115288 2.171258 2.730249 4.086295 4.032263 5.053956 5.039432 4.727982 6.366114 6.082714 6.796168 2.440607 2.989885 3.828928 4.352283 1.766050 0.000000 3.581298 2.191145 4.141696 4.718291 4.078668 1.105658 4.532004 6.125720 4.418902 4.858855 5.409115 6.025503 5.755463 6.197491 7.222800 7.338075 7.797775 2.469651 2.539388 5.180200 3.818442 4.783866 4.792157 0.000000 2.877599 2.197734 3.444110 4.307215 2.775442 1.105055 4.401673 5.454891 3.246468 3.253073 4.044625 4.396404 4.026894 5.049425 5.592238 6.088890 6.324759 2.565730 3.106519 4.269820 2.943845 4.750007 4.454824 1.786549 0.000000 2.967568 2.209014 2.856928 4.352354 3.623759 1.105406 3.257924 5.518154 4.497684 4.052681 5.537315 5.827490 5.147534 6.643287 7.108015 7.756388 7.962640 3.104285 2.531597 3.874816 2.270439 4.431799 4.819034 1.781688 1.787743 0.000000 2.927274 2.819931 2.210654 3.510047 4.354071 3.258247 1.105188 4.435316 5.426379 4.969043 6.749193 7.157510 6.347142 7.903337 8.573141 9.166884 9.467024 3.832985 2.232562 3.103607 2.544768 3.014324 4.348515 3.855815 4.133481 2.745216 0.000000 2.932073 3.541384 2.211024 2.807817 4.352447 4.476820 1.105133 3.214359 5.422064 4.971996 6.747058 7.159325 6.350991 7.900055 8.576762 9.166016 9.469322 4.374539 3.060121 2.543301 3.102798 2.228361 3.826148 5.222713 5.174110 4.183525 1.785621 0.000000 3.571987 4.116144 2.185664 4.107811 4.757025 4.468337 1.105771 4.448683 6.049957 4.942060 7.242313 7.357756 6.296642 8.541228 8.726398 9.704900 9.789006 5.161887 3.813210 2.484795 2.480340 3.802488 5.155754 5.273701 5.077049 3.781339 1.780917 1.780977 0.000000 2.959963 4.347630 2.843413 2.208451 3.625696 5.512786 3.217613 1.105413 4.486427 4.094907 5.548598 5.869389 5.203014 6.646128 7.162200 7.776881 8.006198 4.813875 4.431258 2.275991 3.869203 2.532832 3.104749 6.444724 5.772322 5.556093 4.135422 2.688303 3.753661 0.000000 2.882253 4.312669 3.447052 2.199217 2.793920 5.461626 4.381728 1.105122 3.242201 3.323174 4.070394 4.464313 4.113159 5.059822 5.671635 6.121272 6.387659 4.456417 4.756720 2.953063 4.287529 3.107086 2.565956 6.385589 5.436763 5.786572 5.148817 4.096626 5.066763 1.787153 0.000000 3.579676 4.718375 4.133091 2.191003 4.092754 6.126174 4.492922 1.105707 4.418499 4.915285 5.439228 6.092028 5.831893 6.217051 7.305895 7.381518 7.870137 4.792890 4.783744 3.826914 5.179068 2.535851 2.473154 6.908315 6.381519 6.448281 5.168842 3.802368 5.245380 1.781610 1.786130 0.000000 2.761348 2.921144 4.279790 2.897036 2.172863 3.807970 5.348393 3.772358 1.097429 3.434594 2.167636 3.463408 3.915781 2.710144 4.652610 4.100698 4.903564 2.235924 3.766510 4.646740 4.661055 3.748267 2.208378 4.318891 3.564912 4.719329 5.461594 5.455061 6.329659 4.685026 3.526656 4.284334 0.000000 2.841983 3.962627 2.495316 3.991819 2.196124 4.000101 3.972804 4.060128 3.422929 1.093119 3.928344 3.441671 2.145758 5.364429 4.658161 6.180147 5.885468 4.588277 4.744392 2.196793 2.183689 4.765454 4.614817 5.083848 3.565340 3.915132 4.593944 4.599823 4.247684 3.970702 3.644131 5.147471 4.348184 0.000000 4.789992 5.737949 4.900778 5.774731 3.467769 5.598508 6.416793 5.678327 3.915703 2.164335 3.462674 2.183722 1.097110 4.660384 2.747282 4.924375 4.136353 6.016426 6.719815 4.554540 4.545138 6.747954 6.052821 6.530548 4.761836 5.757122 6.976691 6.983111 6.707312 5.830244 4.865319 6.625108 5.012885 2.466085 0.000000 5.158835 5.258059 6.592951 5.247582 4.140216 5.799166 7.783371 5.783195 2.738768 4.906442 2.188584 3.473229 4.653129 1.096953 3.937137 2.167314 3.452317 4.443373 6.139045 6.815539 6.829014 6.130403 4.433654 6.117225 5.252660 6.781717 7.907454 7.901327 8.720396 6.763308 5.233331 6.106309 2.478415 5.986212 5.613742 0.000000 6.505722 7.241497 7.045108 7.277239 4.968096 7.128045 8.589057 7.206262 4.667050 4.139274 3.476985 2.186906 2.748481 3.937044 1.096865 3.451564 2.168844 7.161812 8.316785 6.786566 6.780778 8.345082 7.199318 7.858415 6.146815 7.566781 9.056053 9.062031 9.035027 7.636755 6.244108 7.958798 5.609598 4.821198 2.524223 5.033996 0.000000 7.235401 7.466121 8.496107 7.474423 5.925292 7.733439 9.849083 7.754142 4.671247 6.187837 3.457438 3.944027 5.374269 2.165300 3.438123 1.095714 2.191014 6.761963 8.442927 8.560922 8.568342 8.449616 6.773063 8.065736 6.950798 8.641931 10.056837 10.055234 10.679630 8.656604 6.973626 8.101473 4.805644 7.258694 6.003096 2.500102 4.348751 0.000000 7.761509 8.256072 8.678631 8.282990 6.237864 8.271734 10.181150 8.331218 5.383106 5.904465 3.951857 3.455482 4.676989 3.440295 2.166478 2.191833 1.095676 7.842830 9.329976 8.552853 8.552339 9.351817 7.872681 8.788664 7.309954 8.963960 10.532397 10.535965 10.812757 9.015415 7.380495 8.871152 5.980344 6.815271 4.849254 4.348640 2.504397 2.512896 0.000000 C17H22 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 0 204.18189999999993 AuxInfo=1/0/N:6,7,8,2,3,4,17,16,15,14,13,10,9,12,11,5,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39CCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9452297 0.2544051 0.2534906 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= 10731 NPrTT= 53724 LenC2= 9880 LenP2D= 32427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.11D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -659.744259678219 -659.865424030331 -0.121164352111 -660.088733806207 -0.223309775876 -660.087450318277 0.001283487930 -660.093339983391 -0.005889665114 -660.094145817764 -0.000805834373 -660.094165267240 -0.000019449475 -660.094170528377 -0.000005261138 -660.094443618114 -0.000273089736 -660.094443910539 -0.000000292426 -660.094443827052 0.000000083487 -660.094444156997 -0.000000329945 -660.094444170130 -0.000000013133 -660.094444170545 -0.000000000415 -660.094444170628 -0.000000000083 -660.094444170644 -0.000000000016 -660.094444171 16 6.563946460359e+02 -3.887173472623e+03 1.392201158739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606940. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.42D-15 1.00D-09 XBig12= 5.53D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.42D-15 1.00D-09 XBig12= 1.13D+02 1.67D+00. 117 vectors produced by pass 2 Test12= 9.42D-15 1.00D-09 XBig12= 4.16D-01 7.88D-02. 117 vectors produced by pass 3 Test12= 9.42D-15 1.00D-09 XBig12= 1.00D-04 1.04D-03. 54 vectors produced by pass 4 Test12= 9.42D-15 1.00D-09 XBig12= 2.62D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 9.42D-15 1.00D-09 XBig12= 2.07D-12 9.73D-08. 2 vectors produced by pass 6 Test12= 9.42D-15 1.00D-09 XBig12= 1.71D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.497 3.389 133.490 6.559 20.840 160.506 476.730 10.289 223.308 20.082 78.539 327.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3113.600S 2018-03-16T07:02:21.000+01:00 -9.91211 -9.91209 -9.91105 -9.90910 -9.90407 -9.90369 -9.90299 -9.90265 -9.90172 -9.89930 -9.89752 -9.88784 -9.88780 -9.88768 -9.88099 -9.87547 -9.87542 -0.79139 -0.75878 -0.72784 -0.69599 -0.67125 -0.66872 -0.66550 -0.64502 -0.60446 -0.57247 -0.54764 -0.54574 -0.53151 -0.52991 -0.48068 -0.45930 -0.44353 -0.43117 -0.41439 -0.40766 -0.39431 -0.38831 -0.37712 -0.37048 -0.36488 -0.35472 -0.35221 -0.34869 -0.34399 -0.34145 -0.32731 -0.32077 -0.31035 -0.30566 -0.29827 -0.29805 -0.28888 -0.28580 -0.28212 -0.26928 -0.26545 -0.25476 -0.24913 -0.21445 -0.18814 -0.06690 -0.03605 -0.00691 0.05052 0.07066 0.08920 0.09146 0.10392 0.10883 0.11572 0.12175 0.12572 0.13004 0.13282 0.13413 0.13756 0.14131 0.14460 0.14831 0.15425 0.16483 0.16880 0.17088 0.17206 0.17656 0.18888 0.18920 0.19420 0.20293 0.20504 0.20987 0.22148 0.22549 0.23061 0.24004 0.24182 0.24469 0.24979 0.25629 0.26161 0.26752 0.28252 0.28501 0.29496 0.30343 0.30683 0.31708 0.32639 0.32903 0.34071 0.34614 0.34844 0.35466 0.36287 0.36601 0.37553 0.37750 0.38327 0.38529 0.39751 0.39842 0.40384 0.40554 0.40851 0.41676 0.42761 0.43695 0.43819 0.44148 0.45153 0.46966 0.47466 0.47719 0.47947 0.50680 0.51392 0.53167 0.53741 0.55488 0.57273 0.58308 0.58706 0.61226 0.62118 0.62520 0.63758 0.63895 0.64647 0.65867 0.67571 0.68584 0.70725 0.76522 0.77638 0.78124 0.82319 0.90023 0.90461 0.91179 0.93943 0.94308 0.95528 0.96269 0.97292 0.99088 0.99558 1.01287 1.02246 1.04262 1.05572 1.07160 1.09876 1.10206 1.10324 1.12455 1.13894 1.14692 1.14943 1.15411 1.16952 1.17666 1.19041 1.19781 1.23268 1.23494 1.24226 1.29283 1.31786 1.32773 1.35021 1.41694 1.42330 1.45113 1.49056 1.54226 22.30773 22.48118 22.53988 22.57329 22.58689 22.60378 22.61403 22.62100 22.66534 22.66994 22.68713 22.69664 22.70647 22.75037 22.77300 22.78058 22.81305 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 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 H H H H 0.280219 -0.411914 -0.461112 -0.413924 0.470234 -0.726684 -0.761253 -0.727011 -0.606721 -0.429096 0.350053 0.381865 -0.458473 -0.433921 -0.410796 -0.247084 -0.246862 0.198496 0.200316 0.210816 0.209968 0.201489 0.197800 0.212271 0.237555 0.216108 0.223366 0.223837 0.215590 0.217010 0.237098 0.211990 0.229886 0.249036 0.231722 0.238201 0.237737 0.225947 0.226241 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 C C C C C C C C C C C C C C C C C 0.280219 -0.013103 -0.040327 -0.014635 0.470234 -0.060750 -0.098460 -0.060913 -0.376836 -0.180060 0.350053 0.381865 -0.226752 -0.195720 -0.173060 -0.021137 -0.020621 0.00000 -2.31544869e-01 4.18684279e-03 2.88775326e-02 2.67496741e+02 3.38871276e+00 1.33489767e+02 6.55877662e+00 2.08402443e+01 1.60506127e+02 -13.1290 -4.1503 -0.0008 -0.0007 -0.0005 12.1012 27.6983 55.1094 85.8846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4928 54.8269 85.8689 100.5461 129.5582 134.1482 169.2306 175.3659 187.7938 215.6772 235.0570 263.6118 284.5520 317.0979 334.1207 349.0655 352.0872 387.9137 401.6001 456.3064 477.2086 483.6221 516.8520 527.5361 562.1543 610.4894 639.4190 670.7897 746.7755 752.6333 756.3734 764.7532 786.7228 802.7604 820.3116 829.7439 866.6161 890.6870 908.2544 921.6530 925.2841 944.7439 959.5135 977.7751 989.4568 1014.5721 1021.0203 1023.6249 1040.7837 1054.8194 1073.5981 1083.2932 1098.6674 1133.7165 1154.0193 1167.7118 1172.5773 1188.3709 1196.5069 1235.8623 1254.5756 1256.6654 1278.3763 1285.2770 1297.7010 1320.3866 1334.4642 1342.3248 1356.8291 1389.0639 1390.0500 1394.4273 1400.4488 1421.9481 1433.0980 1460.4370 1461.3076 1470.5053 1478.6891 1479.4714 1481.2952 1485.1691 1491.4267 1494.5000 1501.7412 1515.0882 1576.0930 1600.3156 1638.9531 2973.6922 2977.8387 2979.3037 2980.0269 2981.6370 2985.2017 3017.9974 3025.8390 3026.1304 3069.0552 3069.8258 3070.1769 3076.9092 3079.3618 3079.5898 3115.2285 3117.0827 3119.1913 3122.3319 3140.0342 3159.8733 3166.6712 3.7003 3.6806 2.3961 2.4397 2.9069 1.8478 2.0943 3.2697 3.1163 1.2578 1.0530 2.6429 2.3517 3.2973 1.9846 2.3754 2.5935 3.4593 3.0336 3.4167 2.5187 2.7485 6.7442 3.3946 3.0597 4.2740 4.9386 2.6274 1.7723 1.1997 1.3520 4.7257 2.3882 1.2610 2.1862 1.3742 1.4722 2.5078 1.8996 1.6525 1.8166 3.6940 1.3971 1.3876 1.3456 1.6294 2.2669 1.6759 1.6782 2.7780 1.5619 2.4836 2.1363 1.6996 2.1474 1.3141 1.1706 2.4423 1.8274 2.4318 1.2075 1.4665 1.7115 1.1841 1.2865 1.4376 1.4198 1.6114 1.7477 1.2281 1.2246 1.2100 4.0144 2.8318 5.3691 1.2090 1.5793 1.1405 1.0437 1.0624 1.0553 1.0470 1.0560 1.0614 1.1286 2.9220 6.9269 5.5254 6.8078 1.0564 1.0428 1.0436 1.0494 1.0411 1.0534 1.1006 1.0996 1.0999 1.0991 1.0987 1.0985 1.0998 1.0998 1.0998 1.0885 1.0867 1.0896 1.0883 1.0947 1.1003 1.0932 0.0016 0.0065 0.0104 0.0145 0.0287 0.0196 0.0353 0.0592 0.0648 0.0345 0.0343 0.1082 0.1122 0.1953 0.1305 0.1705 0.1894 0.3067 0.2883 0.4191 0.3379 0.3788 1.0615 0.5566 0.5697 0.9385 1.1897 0.6965 0.5823 0.4004 0.4557 1.6284 0.8709 0.4788 0.8668 0.5574 0.6514 1.1722 0.9233 0.8271 0.9164 1.9426 0.7578 0.7816 0.7762 0.9882 1.3923 1.0346 1.0711 1.8211 1.0607 1.7172 1.5193 1.2871 1.6850 1.0557 0.9483 2.0322 1.5414 2.1884 1.1198 1.3645 1.6479 1.1525 1.2764 1.4767 1.4897 1.7107 1.8957 1.3961 1.3942 1.3862 4.6388 3.3734 6.4969 1.5193 1.9870 1.4531 1.3446 1.3700 1.3643 1.3607 1.3840 1.3968 1.4996 3.9518 10.1380 8.3373 10.7743 5.5041 5.4482 5.4577 5.4906 5.4534 5.5308 5.9063 5.9316 5.9343 6.0995 6.1004 6.1007 6.1347 6.1447 6.1454 6.2236 6.2208 6.2459 6.2509 6.3593 6.4728 6.4589 0.0168 0.2766 0.0804 0.0203 0.0883 0.4755 0.0351 0.3149 1.4713 0.1255 0.0029 0.0296 0.0050 0.0243 0.0367 0.1680 0.4390 1.2175 0.0213 1.5496 21.5425 1.8879 0.0496 0.5552 0.0398 5.4818 0.3854 0.7488 10.1198 2.7570 50.4429 0.1586 0.8782 1.1302 19.6999 52.4321 26.5242 3.1700 3.2147 11.4562 3.3865 1.7186 3.2064 4.7678 0.0808 6.3153 6.8219 5.9637 5.9876 0.0343 0.0264 3.3827 1.3740 7.3730 1.0356 0.2388 0.6868 8.0213 4.1660 7.0734 0.3015 1.1775 7.5490 1.8155 5.6338 0.0827 8.7207 2.2328 4.2162 13.7881 19.8034 16.5001 0.7989 2.4264 1.9034 2.0735 2.7875 7.2732 0.6637 15.7320 13.5302 1.1835 10.3531 10.0305 0.7457 25.0544 0.0700 12.3284 6.6418 14.9344 15.9727 50.2804 42.7079 49.3423 23.7970 1.9028 65.6224 22.0809 31.9207 5.5532 95.2234 7.9136 98.9038 48.6836 7.0631 18.5379 5.8797 0.8073 35.6032 42.2374 14.6734 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 1 1 1 1 0.00 -0.01 0.01 0.00 -0.08 -0.03 0.00 0.06 -0.03 0.00 -0.02 0.09 0.00 -0.01 0.01 -0.06 -0.09 -0.13 0.00 0.11 -0.06 0.04 0.05 0.14 0.00 0.07 -0.04 0.00 -0.14 0.08 0.00 0.06 -0.03 0.00 -0.07 0.04 0.00 -0.17 0.09 0.00 0.17 -0.09 0.00 -0.09 0.05 0.00 0.15 -0.08 0.00 0.02 -0.01 0.03 -0.15 -0.02 0.01 -0.07 0.00 0.04 0.07 -0.01 -0.04 0.05 -0.05 -0.01 -0.05 0.06 -0.03 -0.07 0.13 -0.03 -0.14 -0.14 -0.09 -0.11 -0.18 -0.11 -0.03 -0.12 -0.03 0.13 -0.06 0.03 0.12 -0.07 0.00 0.12 -0.06 0.07 0.09 0.10 0.06 0.07 0.17 0.03 0.03 0.20 0.00 0.17 -0.09 0.00 -0.21 0.11 0.00 -0.27 0.14 0.00 0.27 -0.14 0.00 -0.19 0.10 0.00 0.24 -0.13 0.00 0.00 0.00 0.00 0.04 -0.02 0.08 -0.01 -0.03 0.00 0.01 -0.01 -0.08 0.02 0.03 0.00 0.10 -0.05 0.23 0.01 -0.05 0.00 -0.06 0.03 -0.21 0.05 0.03 0.00 0.13 -0.07 0.00 0.05 -0.03 0.00 0.06 -0.03 0.00 -0.02 0.01 0.00 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