Gaussian 09 GINC-KIMIK2077 CBGUSER 000211528 EM64L-G09RevD.01 19-Nov-2017 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 357.7078999999997 0 1 AuxInfo=1/0/N:25,22,23,21,16,17,15,24,18,19,26,27,14,10,7,12,13,11,20,6,9,8,1,5,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,27.1/rA:43ClO1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s3s6;s4;s6s9;s6;s7;s9;s11;s11;s13;s13;s12;s12;s1s14;s15;s16;s17;s20s21;s22s23;s5s18;s5s19;s7;s7;s10;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8176.inp" -scrdir="/scratch/" chk=000211528.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 000211528 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 27 20 8 4 7 8 9 26 27 8 10 11 12 28 29 10 13 30 14 15 18 19 16 17 20 31 21 32 22 33 23 34 26 35 27 36 24 24 37 25 38 25 39 40 41 42 43 1.7274 1.2173 1.3438 1.4968 1.4446 1.3311 1.3579 1.3593 1.4748 1.3627 1.4752 1.5105 1.1204 1.116 1.4479 1.4812 1.0936 1.4061 1.4056 1.4002 1.4012 1.4042 1.4029 1.3948 1.0896 1.3974 1.0933 1.3966 1.0888 1.3978 1.0901 1.4049 1.0875 1.4032 1.0936 1.3965 1.3983 1.0906 1.3994 1.0893 1.3982 1.0894 1.0894 1.089 1.0964 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 26 8 8 10 3 3 3 12 12 28 2 2 3 4 4 10 6 6 9 6 6 14 7 7 18 9 9 16 11 11 20 11 11 21 13 13 22 13 13 23 12 12 26 12 12 27 1 1 14 15 15 24 16 16 25 17 17 25 20 20 21 22 22 23 5 5 18 5 5 19 3 3 3 4 5 6 6 6 7 7 7 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 7 8 8 9 27 10 11 11 12 28 29 28 29 29 3 6 6 10 13 13 9 30 30 14 15 15 18 19 19 16 17 17 20 31 31 21 32 32 22 33 33 23 34 34 26 35 35 27 36 36 14 24 24 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 18 42 42 19 43 43 115.0203 125.3804 119.5531 118.6967 117.9505 119.8958 117.8671 122.2361 110.4538 107.6805 109.4416 110.5076 111.4833 107.145 117.7178 128.2477 114.0226 122.0773 117.7939 120.1268 119.8849 121.846 118.2674 119.6257 120.6511 119.722 120.6006 120.1184 119.2799 119.579 120.244 120.1763 118.6504 120.9992 120.344 120.3203 119.775 119.8916 119.6883 120.2643 120.0445 119.7073 119.9928 120.2992 118.4876 121.0641 120.4459 118.6117 120.4959 120.8896 118.7173 118.883 122.3997 120.5502 119.7411 119.7082 120.2181 119.8338 119.948 120.2024 119.779 120.0186 118.3503 120.7467 120.902 120.0058 119.9691 120.0249 122.8851 116.0068 121.1081 122.7831 116.0253 121.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 8 8 8 4 4 7 7 3 3 27 27 26 26 10 10 11 11 8 8 11 11 8 8 10 10 3 3 28 28 29 29 4 4 13 13 4 4 10 10 6 6 15 15 6 6 14 14 7 7 19 19 7 7 18 18 9 9 17 17 9 9 16 16 11 11 31 31 11 11 32 32 13 13 33 33 13 13 34 34 12 12 35 35 12 12 36 36 1 1 14 14 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 7 7 7 7 7 7 8 8 8 8 9 9 26 26 27 27 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 9 9 12 28 29 12 28 29 2 6 2 6 10 13 18 42 19 43 2 3 2 3 9 30 9 30 14 15 14 15 18 19 18 19 18 19 6 30 6 30 16 17 16 17 20 31 20 31 21 32 21 32 26 35 26 35 27 36 27 36 22 33 22 33 23 34 23 34 1 24 1 24 24 37 24 37 25 38 25 38 25 39 25 39 5 42 5 42 5 43 5 43 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 41 178.2727 0.7697 -92.4273 146.8202 30.6762 85.2324 -35.5201 -151.6641 -177.7736 1.0756 4.8276 -176.3233 -1.6928 178.8206 0.1748 -179.7654 -0.2683 179.7155 176.6471 -2.0556 -3.7005 177.5968 1.303 -179.1722 -178.3337 1.1911 -139.9124 40.4975 39.7313 -139.8588 102.2875 -78.0909 -138.6621 40.9595 -19.6203 160.0012 0.6606 -178.881 -179.8645 0.5938 -128.027 52.2647 52.476 -127.2323 -178.7104 2.2135 0.8836 -178.1925 178.6822 -2.6406 -0.9075 177.7697 179.1276 -1.4277 -0.4971 178.9476 -179.2153 1.3916 0.4113 -178.9819 -179.2968 1.3186 0.4118 -178.9729 179.2517 -1.0286 -0.4549 179.2649 179.7729 -0.2388 -1.1447 178.8436 0.2687 -179.9954 -178.407 1.3289 -0.0725 -179.9252 179.3136 -0.5392 0.159 -179.9126 -179.5599 0.3685 0.207 -179.8557 -179.2412 0.6961 -0.0238 179.9932 179.3669 -0.6162 179.5976 -0.0337 -0.3907 179.978 0.3741 -179.9952 -179.3619 0.2688 -0.2225 179.9135 179.63 -0.234 0.179 -179.957 -179.7492 0.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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= 19701 NPrTT= 101190 LenC2= 16222 LenP2D= 49910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.69D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00421 0.00585 0.01021 0.01070 0.01249 0.01485 0.01562 0.01713 0.01808 0.01860 0.01914 0.01985 0.02024 0.02050 0.02051 0.02054 0.02069 0.02072 0.02074 0.02080 0.02091 0.02094 0.02098 0.02104 0.02108 0.02110 0.02116 0.02118 0.02121 0.02127 0.02132 0.02140 0.02142 0.02156 0.02198 0.02697 0.04089 0.05999 0.06661 0.09909 0.13353 0.15158 0.15857 0.15897 0.15996 0.15999 0.16000 0.16000 0.16001 0.16005 0.16007 0.16014 0.16026 0.16031 0.16322 0.19438 0.21871 0.22005 0.22016 0.22088 0.22322 0.22818 0.22909 0.23528 0.23723 0.24121 0.24393 0.24869 0.24984 0.24999 0.25114 0.25153 0.25561 0.26844 0.27119 0.29069 0.31663 0.31763 0.32112 0.33057 0.33610 0.34054 0.34088 0.34394 0.34482 0.34544 0.34741 0.34804 0.34873 0.34887 0.34910 0.34925 0.34949 0.35024 0.35149 0.35518 0.36323 0.37362 0.37770 0.38838 0.41293 0.41637 0.41667 0.42063 0.42135 0.43654 0.44771 0.45113 0.45205 0.45424 0.45487 0.45719 0.45978 0.46093 0.46299 0.48637 0.50519 0.51936 0.52442 0.54386 0.58614 0.89329 RFO step: Lambda=-3.45402240D-08. 1 2 3 0.00139737 0.00000115 0.00000000 0.00000069 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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.45169 2.40801 2.58715 2.82107 2.70594 2.55598 2.58251 2.58496 2.79166 2.63379 2.80890 2.87953 2.08122 2.08015 2.71492 2.81297 2.06569 2.69485 2.69144 2.67596 2.67874 2.68609 2.68752 2.65033 2.06712 2.66595 2.06224 2.66739 2.07024 2.66217 2.06727 2.67152 2.07034 2.67014 2.06839 2.66194 2.67103 2.06911 2.67071 2.07005 2.67502 2.07027 2.06672 2.07004 2.07129 2.07079 1.99676 2.22518 2.06121 2.04481 2.03837 2.05997 2.10073 2.12240 1.95832 1.86300 1.84899 1.92850 1.93632 1.92600 2.07869 2.21477 1.98963 2.11054 2.03089 2.14175 2.13593 2.08140 2.06585 2.08634 2.12834 2.06831 2.11143 2.11422 2.05753 2.11858 2.09455 2.07004 2.08935 2.11097 2.08207 2.10203 2.08117 2.09987 2.10561 2.10475 2.07254 2.10620 2.07086 2.10612 2.07988 2.10646 2.09684 2.07608 2.09810 2.10895 2.07040 2.07730 2.13542 2.11442 2.08790 2.08085 2.09949 2.08795 2.09573 2.09990 2.08940 2.09387 2.05663 2.10778 2.11872 2.08512 2.09837 2.09969 2.15558 2.01997 2.10763 2.15893 2.01855 2.10570 3.12716 -0.00492 -1.57022 2.59803 0.54517 1.56282 -0.55212 -2.60497 -3.13258 0.02232 0.01883 -3.10946 -0.00845 3.13753 0.00050 3.13946 -0.00138 -3.14134 3.12986 -0.02627 -0.02573 3.10133 0.01609 -3.12559 -3.11132 0.03018 -2.67236 0.49057 0.45472 -2.66553 1.65650 -1.48262 -2.54985 0.59422 -0.40791 2.73616 0.00237 -3.13914 3.13930 -0.00221 -2.79877 0.33808 0.34729 -2.79905 -3.10250 0.08194 0.01849 -3.08026 3.09825 -0.05967 -0.02222 3.10305 -3.14055 0.00172 -0.00136 3.14091 3.13974 0.00918 0.00055 -3.13001 -3.13971 0.02806 0.00657 -3.10886 3.14057 0.00324 -0.00564 3.14022 -3.13414 -0.00396 -0.03468 3.09550 0.01143 -3.13602 -3.11366 0.02208 -0.00186 -3.13673 3.11404 -0.02083 0.00000 -3.13513 3.13724 0.00211 0.00087 -3.13796 -3.14140 0.00296 0.00087 3.14075 3.13135 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-0.00014 -0.00023 -0.00012 0.00008 0.00024 0.00022 0.00039 0.00004 0.00010 -0.00004 -0.00003 0.00006 -0.00010 -0.00001 -0.00018 0.00003 -0.00015 0.00009 -0.00004 0.00006 -0.00007 -0.00002 -0.00009 0.00001 -0.00006 -0.00142 -0.00131 -0.00126 -0.00115 -0.00135 -0.00125 -0.00001 0.00012 -0.00007 0.00006 0.00037 0.00029 0.00042 0.00035 0.00001 -0.00008 0.00007 -0.00002 0.00000 -0.00004 -0.00007 -0.00011 0.00009 0.00011 -0.00001 0.00001 -0.00007 0.00012 0.00003 0.00022 -0.00003 0.00002 0.00005 0.00010 0.00003 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00006 0.00007 0.00001 0.00000 0.00005 0.00004 -0.00002 0.00000 -0.00008 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00011 -0.00025 -0.00008 -0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00013 0.00003 0.00010 -0.00001 -0.00009 0.00000 0.00002 -0.00003 -0.00005 -0.00005 -0.00004 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00006 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00002 0.00009 -0.00012 0.00003 -0.00011 0.00011 -0.00004 0.00000 0.00010 -0.00007 0.00011 -0.00012 0.00000 0.00002 0.00001 -0.00003 -0.00008 0.00004 0.00004 0.00005 -0.00013 0.00008 0.00003 -0.00006 0.00003 -0.00009 0.00005 0.00004 -0.00012 -0.00001 0.00014 0.00001 -0.00004 0.00004 -0.00002 -0.00006 0.00008 -0.00003 0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00004 -0.00004 0.00009 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00002 -0.00027 -0.00017 -0.00010 -0.00011 -0.00007 -0.00019 -0.00020 -0.00016 0.00012 0.00022 0.00023 0.00033 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00006 -0.00006 -0.00016 0.00001 -0.00009 0.00008 0.00004 0.00001 -0.00003 0.00044 0.00036 0.00051 0.00043 -0.00203 -0.00191 -0.00197 -0.00184 -0.00198 -0.00186 -0.00001 0.00002 0.00008 0.00012 0.00087 0.00085 0.00077 0.00076 0.00000 -0.00003 0.00008 0.00004 -0.00003 -0.00007 -0.00010 -0.00015 0.00011 0.00012 -0.00001 0.00000 -0.00010 0.00012 0.00002 0.00023 0.00001 0.00005 0.00003 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00005 0.00002 0.00009 0.00007 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00024 -0.00016 -0.00007 -0.00005 -0.00006 -0.00004 0.00003 0.00001 0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 3.45182 2.40804 2.58725 2.82106 2.70585 2.55598 2.58254 2.58493 2.79160 2.63374 2.80886 2.87956 2.08124 2.08013 2.71495 2.81297 2.06571 2.69485 2.69140 2.67597 2.67868 2.68610 2.68747 2.65033 2.06711 2.66592 2.06227 2.66735 2.07024 2.66219 2.06728 2.67150 2.07033 2.67018 2.06838 2.66191 2.67108 2.06911 2.67074 2.07005 2.67500 2.07027 2.06670 2.07004 2.07128 2.07078 1.99675 2.22514 2.06125 2.04480 2.03839 2.06006 2.10060 2.12243 1.95821 1.86311 1.84895 1.92850 1.93642 1.92593 2.07881 2.21466 1.98963 2.11056 2.03090 2.14172 2.13586 2.08144 2.06589 2.08639 2.12821 2.06839 2.11146 2.11416 2.05756 2.11850 2.09460 2.07008 2.08923 2.11096 2.08221 2.10203 2.08112 2.09991 2.10559 2.10469 2.07262 2.10617 2.07092 2.10608 2.07985 2.10647 2.09686 2.07608 2.09814 2.10891 2.07036 2.07726 2.13551 2.11438 2.08792 2.08086 2.09948 2.08798 2.09570 2.09990 2.08940 2.09387 2.05661 2.10781 2.11870 2.08512 2.09836 2.09970 2.15558 2.01993 2.10768 2.15891 2.01855 2.10573 3.12690 -0.00509 -1.57033 2.59791 0.54511 1.56262 -0.55232 -2.60513 -3.13246 0.02254 0.01906 -3.10913 -0.00840 3.13748 0.00049 3.13945 -0.00136 -3.14140 3.12981 -0.02643 -0.02571 3.10123 0.01617 -3.12555 -3.11131 0.03015 -2.67193 0.49093 0.45523 -2.66510 1.65446 -1.48453 -2.55182 0.59238 -0.40989 2.73430 0.00235 -3.13911 3.13938 -0.00209 -2.79790 0.33893 0.34806 -2.79829 -3.10250 0.08191 0.01856 -3.08022 3.09823 -0.05974 -0.02232 3.10290 -3.14044 0.00184 -0.00137 3.14091 3.13964 0.00929 0.00057 -3.12977 -3.13970 0.02810 0.00660 -3.10879 3.14056 0.00324 -0.00566 3.14020 -3.13412 -0.00395 -0.03463 3.09554 0.01148 -3.13599 -3.11357 0.02215 -0.00188 -3.13675 3.11398 -0.02088 0.00001 -3.13514 3.13725 0.00210 0.00087 -3.13797 -3.14140 0.00295 0.00084 3.14081 3.13111 -0.01211 3.12294 -0.00741 -0.00718 -3.13753 0.00339 3.13367 -3.13235 -0.00207 -0.00387 3.13866 3.13097 -0.00969 0.00480 -3.13773 3.13993 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.006522 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.653431e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 27 20 8 4 7 8 9 26 27 8 10 11 12 28 29 10 13 30 14 15 18 19 16 17 20 31 21 32 22 33 23 34 26 35 27 36 24 24 37 25 38 25 39 40 41 42 43 1.8266 1.2743 1.3691 1.4928 1.4319 1.3526 1.3666 1.3679 1.4773 1.3937 1.4864 1.5238 1.1013 1.1008 1.4367 1.4886 1.0931 1.4261 1.4242 1.4161 1.4175 1.4214 1.4222 1.4025 1.0939 1.4108 1.0913 1.4115 1.0955 1.4088 1.094 1.4137 1.0956 1.413 1.0945 1.4086 1.4134 1.0949 1.4133 1.0954 1.4156 1.0955 1.0937 1.0954 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 26 8 8 10 3 3 3 12 12 28 2 2 3 4 4 10 6 6 9 6 6 14 7 7 18 9 9 16 11 11 20 11 11 21 13 13 22 13 13 23 12 12 26 12 12 27 1 1 14 15 15 24 16 16 25 17 17 25 20 20 21 22 22 23 5 5 18 5 5 19 3 3 3 4 5 6 6 6 7 7 7 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 7 8 8 9 27 10 11 11 12 28 29 28 29 29 3 6 6 10 13 13 9 30 30 14 15 15 18 19 19 16 17 17 20 31 31 21 32 32 22 33 33 23 34 34 26 35 35 27 36 36 14 24 24 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 18 42 42 19 43 43 114.4059 127.4932 118.0988 117.1587 116.7902 118.0278 120.3627 121.6045 112.2035 106.7418 105.9391 110.4947 110.9432 110.3514 119.1004 126.8971 113.9974 120.9252 116.3613 122.713 122.38 119.2556 118.3644 119.5387 121.9449 118.5054 120.9763 121.1359 117.8877 121.3859 120.009 118.6045 119.7112 120.9499 119.294 120.4374 119.242 120.3139 120.6423 120.5935 118.7476 120.6763 118.6516 120.6716 119.1682 120.6915 120.1403 118.9505 120.2124 120.834 118.6253 119.0208 122.3507 121.1475 119.6277 119.2239 120.2918 119.6305 120.0766 120.3152 119.7137 119.97 117.8361 120.767 121.3937 119.4684 120.228 120.3036 123.5057 115.7356 120.7585 123.6977 115.6545 120.6477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 7 8 4 4 4 8 8 8 4 4 7 7 3 3 27 27 26 26 10 10 11 11 8 8 11 11 8 8 10 10 3 3 28 28 29 29 4 4 13 13 4 4 10 10 6 6 15 15 6 6 14 14 7 7 19 19 7 7 18 18 9 9 17 17 9 9 16 16 11 11 31 31 11 11 32 32 13 13 33 33 13 13 34 34 12 12 35 35 12 12 36 36 1 1 14 14 15 15 37 37 16 16 38 38 17 17 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 7 7 7 7 7 7 8 8 8 8 9 9 26 26 27 27 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 9 9 12 28 29 12 28 29 2 6 2 6 10 13 18 42 19 43 2 3 2 3 9 30 9 30 14 15 14 15 18 19 18 19 18 19 6 30 6 30 16 17 16 17 20 31 20 31 21 32 21 32 26 35 26 35 27 36 27 36 22 33 22 33 23 34 23 34 1 24 1 24 24 37 24 37 25 38 25 38 25 39 25 39 5 42 5 42 5 43 5 43 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 179.1733 -0.282 -89.9672 148.856 31.2362 89.5429 -31.634 -149.2538 -179.4835 1.2789 1.0788 -178.1588 -0.4839 179.767 0.0286 179.8776 -0.0791 -179.9857 179.328 -1.5049 -1.474 177.6931 0.922 -179.0832 -178.2655 1.7293 -153.1151 28.1074 26.0537 -152.7238 94.9102 -84.9476 -146.0958 34.0464 -23.3715 156.7707 0.1356 -179.8592 179.8684 -0.1264 -160.3575 19.3705 19.8983 -160.3737 -177.7603 4.6946 1.0592 -176.4859 177.5168 -3.4188 -1.2729 177.7915 -179.9402 0.0986 -0.0779 179.961 179.8937 0.526 0.0316 -179.3361 -179.8921 1.6074 0.3762 -178.1243 179.9414 0.1859 -0.3231 179.9214 -179.5728 -0.2268 -1.9868 177.3592 0.6548 -179.6805 -178.3996 1.2652 -0.1067 -179.7213 178.4211 -1.1936 0.0 -179.6295 179.7506 0.121 0.0497 -179.7921 -179.9889 0.1693 0.0497 179.9517 179.4133 -0.6846 178.9357 -0.4212 -0.4078 -179.7648 0.1926 179.5453 -179.4735 -0.1208 -0.2217 179.8323 179.3912 -0.5548 0.2749 -179.7791 179.9035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.7078999999997 AuxInfo=1/0/N:25,22,23,21,16,17,15,24,18,19,26,27,14,10,7,12,13,11,20,6,9,8,1,5,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,27.1/rA:43ClO1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s3s6;s4;s6s9;s6;s7;s9;s11;s11;s13;s13;s12;s12;s1s14;s15;s16;s17;s20s21;s22s23;s5s18;s5s19;s7;s7;s10;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.689716 0.000000 7.516597 2.281371 0.000000 7.737802 3.535442 1.343830 0.000000 10.031605 5.494288 5.052057 5.589598 0.000000 5.179309 2.424874 2.448823 2.834352 6.576486 0.000000 8.798778 2.760023 1.496807 2.397447 4.321990 3.841553 0.000000 6.366814 1.217338 1.444598 2.478057 5.571426 1.474850 2.541712 0.000000 6.873499 4.028156 2.301207 1.331103 6.522336 2.433037 3.634913 2.819477 0.000000 5.502071 3.608180 2.745975 2.432178 6.990205 1.362680 4.240933 2.456724 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4.375742 4.741739 5.103671 2.173230 5.636327 6.345101 5.189883 6.584719 6.178062 3.360897 2.727867 7.413441 6.476262 7.829213 7.493258 7.499490 8.229546 4.514594 4.082501 0.000000 9.655585 3.761496 2.144243 2.514569 4.843621 4.570166 1.115969 3.416858 3.828480 4.718276 5.891679 2.182166 4.739003 6.999869 6.305794 5.757183 5.022274 2.664706 3.433556 8.241538 7.678008 6.823288 6.219860 8.565072 7.025910 4.053107 4.576156 1.799422 0.000000 4.975674 4.552797 3.836790 3.393487 7.893917 2.150680 5.330002 3.468092 2.189133 1.093590 2.745282 5.992101 2.727895 2.815140 3.987824 2.906956 3.860511 6.663742 6.368913 4.069413 4.955151 4.105011 4.825087 5.002983 4.925839 7.579427 7.329319 5.826893 5.768763 0.000000 2.834153 4.691943 4.915253 4.966421 7.856774 2.719285 6.280247 4.012162 4.089196 2.798900 2.177728 6.548222 4.858077 1.089595 3.426261 5.246966 5.667775 7.350331 6.408593 2.160563 3.897609 6.313877 6.666558 3.427255 6.950822 7.945280 7.114766 6.633414 7.041902 2.419454 0.000000 5.592122 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-108.7697 -94.1643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 AuxInfo=1/0/N:25,22,23,21,16,17,15,24,18,19,26,27,14,10,7,12,13,11,20,6,9,8,1,5,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,27.1/rA:43ClO1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s3s6;s4;s6s9;s6;s7;s9;s11;s11;s13;s13;s12;s12;s1s14;s15;s16;s17;s20s21;s22s23;s5s18;s5s19;s7;s7;s10;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.998203 0.000000 7.676272 2.334298 0.000000 7.843200 3.627858 1.369061 0.000000 10.740148 5.637822 5.136446 5.638637 0.000000 5.295021 2.463022 2.439954 2.878230 6.740882 0.000000 9.015033 2.762369 1.492848 2.406639 4.383676 3.820102 0.000000 6.588266 1.274263 1.431922 2.512207 5.710851 1.477282 2.508511 0.000000 6.871193 4.126407 2.322554 1.352569 6.608604 2.480162 3.653108 2.858814 0.000000 5.511902 3.667878 2.715878 2.427092 7.103698 1.393741 4.207707 2.461681 1.436675 0.000000 4.120985 3.005379 3.822371 4.364105 7.671760 1.486406 5.075126 2.571311 3.847219 2.514605 0.000000 9.421242 3.414731 2.503952 3.237679 2.859897 4.578094 1.523782 3.328976 4.420694 4.974160 5.735973 0.000000 7.509927 5.611835 3.670629 2.415214 7.451585 3.850687 4.817114 4.346673 1.488562 2.567365 5.081177 5.486576 0.000000 2.785292 4.354869 4.918923 5.196693 8.467689 2.516566 6.260997 3.821833 4.386445 2.971158 1.426054 6.792656 5.342820 0.000000 4.627582 2.903750 4.452837 5.277782 8.108865 2.545217 5.447320 3.047645 4.996823 3.773981 1.424250 6.151976 6.315823 2.449639 0.000000 7.128761 6.518832 4.839761 3.703615 8.783244 4.418976 6.097705 5.251608 2.537740 3.034263 5.369943 6.836636 1.421415 5.340376 6.648048 0.000000 8.796467 6.386550 4.190360 2.830499 7.177031 4.983818 4.994642 5.182822 2.521104 3.826277 6.311970 5.463248 1.422174 6.632209 7.512278 2.445124 0.000000 10.259379 4.757609 3.406715 3.636188 2.449320 5.533916 2.558957 4.467921 4.806926 5.635205 6.787420 1.416057 5.551234 7.703788 7.374733 6.959140 5.174287 0.000000 9.254724 3.284895 3.323329 4.297828 2.452012 4.860550 2.562232 3.609611 5.305135 5.540664 5.727988 1.417526 6.497753 6.767835 5.947805 7.773418 6.621021 2.427423 0.000000 1.826556 5.283792 6.201139 6.571894 9.534932 3.801259 7.475904 4.988159 5.776948 4.351113 2.446052 7.981391 6.694925 1.402495 2.801175 6.566002 8.005154 8.958196 7.801492 0.000000 4.103161 4.200291 5.855516 6.646577 9.233684 3.833240 6.830249 4.444531 6.257463 4.937899 2.460590 7.463294 7.493575 2.819881 1.410758 7.661635 8.748125 8.692407 7.123906 2.416922 0.000000 8.114918 7.895540 6.097686 4.859178 9.711865 5.825130 7.251408 6.624173 3.831397 4.435953 6.745462 7.922409 2.461300 6.602249 8.035877 1.411519 2.821934 7.855848 8.932201 7.762412 9.004912 0.000000 9.610818 7.784206 5.594059 4.229648 8.287075 6.261885 6.350112 6.567324 3.818201 5.008681 7.514398 6.771527 2.459981 7.682340 8.761509 2.821666 1.408759 6.328447 7.948122 9.009987 9.942896 2.443257 0.000000 2.795888 5.258123 6.628916 7.225804 9.913996 4.349171 7.755562 5.275263 6.609583 5.195173 2.863467 8.308852 7.679638 2.462835 2.459854 7.647268 8.987455 9.431429 7.991658 1.408639 1.413449 8.903839 10.075588 0.000000 9.310933 8.456509 6.419769 5.076920 9.497151 6.622987 7.366425 7.194422 4.337339 5.261913 7.707933 7.901390 2.848848 7.675948 8.998638 2.449935 2.449810 7.590894 9.015590 8.909292 10.064306 1.413277 1.415561 10.045072 0.000000 10.859196 5.679234 4.630551 4.874999 1.366607 6.518666 3.847647 5.511270 5.919490 6.659940 7.651350 2.440313 6.596590 8.463106 8.228671 7.975132 6.142088 1.413707 2.768158 9.655359 9.464952 8.807733 7.189875 10.140125 8.468766 0.000000 9.953750 4.568348 4.569789 5.364685 1.367903 5.979295 3.847546 4.868296 6.312548 6.581315 6.767152 2.438226 7.377636 7.654978 7.031735 8.664945 7.353388 2.763872 1.412979 8.636807 8.108966 9.740645 8.593758 8.872618 9.715384 2.328932 0.000000 9.128939 2.359193 2.094934 3.249877 4.881176 4.010542 1.101336 2.571422 4.371320 4.673957 5.063921 2.170253 5.639342 6.377994 5.142777 6.826327 5.957495 3.402571 2.728390 7.473202 6.477726 8.043524 7.318510 7.551661 8.264678 4.566008 4.106866 0.000000 9.756634 3.736223 2.083944 2.447764 4.885496 4.489881 1.100768 3.333572 3.776631 4.615026 5.841330 2.175477 4.691243 6.991815 6.279269 5.998186 4.655163 2.690927 3.441666 8.255851 7.681285 7.025791 5.918995 8.590428 6.999612 4.085875 4.592907 1.807723 0.000000 4.844612 4.591892 3.808021 3.395869 8.019209 2.150937 5.298978 3.460133 2.179706 1.093118 2.725063 6.027079 2.775709 2.661961 4.069740 2.711484 4.150058 6.624412 6.549212 3.955882 5.009356 4.045032 5.119459 4.986875 5.084225 7.589590 7.524714 5.754192 5.671386 0.000000 2.887073 4.889636 4.984016 4.996220 8.405730 2.745986 6.394984 4.133474 4.013764 2.702781 2.198792 6.847524 4.742978 1.093872 3.451149 4.636563 6.004967 7.584729 6.943124 2.159824 3.912663 5.812966 6.951379 3.440690 6.875175 8.306725 7.747765 6.691649 7.046820 2.143820 0.000000 5.718433 2.243788 4.099216 5.113212 7.740675 2.761935 4.864295 2.727386 5.097670 4.087103 2.176677 5.647438 6.503464 3.438112 1.091290 6.999770 7.600287 6.957816 5.432145 3.892207 2.176071 8.406456 8.909859 3.446691 9.273133 7.860955 6.605602 4.381929 5.698530 4.607665 4.356610 0.000000 6.266782 6.329009 4.986764 4.066766 9.232757 4.048344 6.363338 5.106537 2.773817 2.736002 4.758816 7.191033 2.192176 4.606968 6.009316 1.095522 3.446266 7.504092 8.004986 5.736409 6.906208 2.163330 3.916734 6.809287 3.432831 8.540860 8.964748 6.959359 6.388518 2.109712 3.951795 6.461774 0.000000 9.270158 6.047466 3.761422 2.487790 6.254896 5.047071 4.293530 4.942357 2.711229 4.108137 6.463218 4.614179 2.170545 6.947203 7.574660 3.431799 1.093955 4.178983 5.837681 8.346186 8.878545 3.915838 2.180284 9.242170 3.444944 5.149184 6.514006 5.324437 3.893640 4.663083 6.409730 7.540599 4.347052 0.000000 10.606536 5.288331 3.528619 3.396843 3.426971 5.765265 2.783471 4.804687 4.582122 5.637445 7.134824 2.188430 5.092985 8.023039 7.820322 6.512536 4.508426 1.095578 3.432010 9.343133 9.183404 7.285142 5.566106 9.894173 6.888014 2.180424 3.858709 3.745059 2.491983 6.593294 7.822642 7.424179 7.170061 3.448187 0.000000 8.780977 2.577725 3.369702 4.565529 3.433131 4.532913 2.779434 3.248038 5.467004 5.452360 5.193510 2.183781 6.799149 6.316313 5.188650 7.982918 7.126335 3.427691 1.094543 7.233910 6.299665 9.233659 8.502185 7.260859 9.469634 3.862214 2.186304 2.562733 3.796595 6.442806 6.654782 4.593216 8.070095 6.447512 4.352257 0.000000 4.965252 4.625398 6.517284 7.424276 9.733354 4.713904 7.335254 5.101386 7.153507 5.891476 3.449518 7.978501 8.435869 3.914797 2.171718 8.644223 9.666941 9.278437 7.543492 3.411048 1.094926 9.997879 10.891342 2.169764 11.047363 10.038996 8.529508 6.835213 8.197258 6.031551 5.007440 2.502969 7.891949 9.745291 9.814885 6.621333 0.000000 8.101468 8.655777 7.002807 5.824257 10.734810 6.457501 8.218642 7.397029 4.708618 5.087708 7.206073 8.933049 3.449702 6.905069 8.481835 2.172843 3.917326 8.919423 9.899199 7.937588 9.330398 1.095423 3.438335 9.105535 2.179225 9.866281 10.723704 8.958328 8.021529 4.503880 6.096914 8.937129 2.480089 5.011210 8.370476 10.143150 10.327841 0.000000 10.618421 8.476969 6.213033 4.875766 8.342261 7.149035 6.766789 7.308569 4.691267 5.959706 8.452493 7.052763 3.449247 8.666741 9.677507 3.917197 2.171357 6.405320 8.273877 10.010452 10.894772 3.437382 1.095541 11.066658 2.180234 7.161731 8.808023 7.778589 6.238764 6.148279 7.936782 9.768727 5.012265 2.509850 5.548536 8.934633 11.828080 4.346178 0.000000 2.928972 6.255462 7.713067 8.318838 10.848092 5.442662 8.812049 6.346822 7.682527 6.259946 3.957081 9.337803 8.713155 3.450263 3.455886 8.606046 10.033903 10.472285 8.949327 2.180942 2.191901 9.819214 11.089276 1.093660 10.999166 11.138296 9.780115 8.567692 9.660151 5.984757 4.334675 4.357202 7.726072 10.313629 10.962414 8.181042 2.517820 9.948352 12.091420 0.000000 10.130905 9.551036 7.496923 6.145488 10.384187 7.703622 8.398504 8.289638 5.432745 6.333769 8.754580 8.898470 3.944262 8.654795 10.054358 3.442863 3.442774 8.499787 10.030651 9.847041 11.088681 2.180844 2.183711 11.015022 1.095418 9.320690 10.679889 9.309780 7.981519 6.094308 7.816397 10.349617 4.334466 4.352116 7.748293 10.521151 12.079904 2.513753 2.515567 11.942020 0.000000 11.624013 6.717359 5.479321 5.512743 2.090417 7.378001 4.742548 6.455432 6.506624 7.368775 8.554101 3.441576 6.975886 9.289205 9.215494 8.340447 6.319951 2.187437 3.863768 10.509805 10.456990 9.026093 7.200849 11.074074 8.526617 1.096078 3.305192 5.528901 4.806228 8.245895 9.038497 8.887406 9.009007 5.301355 2.524381 4.957464 11.068845 10.094834 7.013966 12.076456 9.287374 0.000000 10.066412 4.972856 5.387636 6.275319 2.090431 6.508148 4.743314 5.451384 7.138117 7.241035 7.094091 3.439428 8.259591 7.933569 7.224705 9.493707 8.320714 3.859203 2.185384 8.778422 8.163758 10.605438 9.568539 8.913267 10.645242 3.304115 1.095814 4.842004 5.567482 8.138462 8.099623 6.815383 9.718946 7.525238 4.953563 2.532617 8.502714 11.555845 9.813535 9.742856 11.617436 4.173432 0.000000 0.1720376 0.1176093 0.0782771 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= 289 290 290 290 291 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= 19701 NPrTT= 101190 LenC2= 16117 LenP2D= 49458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.74D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 291 291 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1545.48933234588 -1545.22310611217 0.266226233706 -1545.72219439609 -0.499088283914 -1545.85573256046 -0.133538164370 -1545.91714000444 -0.061407443984 -1545.92622527201 -0.009085267572 -1545.92773337410 -0.001508102092 -1545.92785343435 -0.000120060244 -1545.92791081461 -0.000057380258 -1545.92789837801 0.000012436598 -1545.92790685364 -0.000008475630 -1545.92789669158 0.000010162057 -1545.92791226724 -0.000015575655 -1545.92791306668 -0.000000799443 -1545.92791308275 -0.000000016072 -1545.92791308355 -0.000000000801 -1545.92791308367 -0.000000000115 -1545.92791308363 0.000000000037 -1545.92791308 18 1.540407406339e+03 -8.274949648156e+03 2.860682080261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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. 9.42144416e-03 1.50129481e+00 -7.75650942e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018840995 0.012352978 0.039699637 0.032033739 -0.064848229 -0.025402726 0.004580511 -0.004573792 -0.002830007 -0.020896662 0.008281687 0.000605740 -0.004507510 -0.008052767 0.008412378 0.011603034 -0.018525556 -0.006892663 0.005217621 -0.000745484 -0.016292646 -0.033263823 0.054278992 0.014707101 0.014282634 0.007384069 0.007140243 -0.021028051 0.016300634 0.002656649 -0.009472016 0.000462061 -0.000812753 0.001392474 0.006712212 -0.010951919 0.003823443 -0.011339584 -0.004439392 -0.001021561 0.002856167 0.000155730 -0.002551243 -0.006372141 -0.011901628 0.005651670 0.001185299 -0.000384109 -0.005431814 -0.005189775 0.001298084 -0.006057171 0.001085190 0.003086698 0.010031040 -0.007920931 0.001219291 -0.009886067 -0.004900594 -0.018599727 0.004310284 -0.003836175 -0.007869531 0.004238414 0.009946394 -0.002943665 -0.009011498 -0.001894403 0.005673340 0.007263583 -0.002354481 -0.001451291 -0.004336279 0.009796886 0.002892503 -0.004724214 -0.000387449 0.003340875 0.001915057 -0.003530459 0.002751204 -0.002457886 0.005100600 0.009391567 0.008765462 0.001323123 0.008198369 0.001097338 -0.000138760 -0.000118736 -0.001673628 0.000855573 0.002462276 0.000429995 0.000740965 0.000857986 0.003930007 -0.000286535 -0.003023486 -0.000117290 -0.003355477 0.000417614 -0.003136623 0.003557100 -0.002029038 -0.000340722 -0.000493498 -0.000780801 0.001865743 -0.001072935 -0.001921940 0.001407800 0.003873058 -0.001389924 -0.003353295 -0.000019712 0.002647622 0.002921377 -0.000331798 0.001392530 -0.001947741 0.003875986 0.001386081 0.000063756 -0.000179170 -0.000063238 -0.000450882 0.000380730 -0.000294297 0.064848229 0.011537554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1545.94746719143 -1545.94749686440 -0.000029672971 -1545.94749664934 0.000000215060 -1545.94749698590 -0.000000336557 -1545.94749703263 -0.000000046736 -1545.94749705134 -0.000000018707 -1545.94749705232 -0.000000000979 -1545.94749705228 0.000000000040 -1545.94749705232 -0.000000000043 -1545.94749705 9 1.539274982828e+03 -8.217096247242e+03 2.832335036089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709765 -18.751946 -14.103579 -14.063973 -14.001732 -10.023646 -9.978469 -9.973218 -9.960104 -9.956582 -9.947330 -9.946117 -9.940861 -9.940268 -9.938454 -9.936816 -9.933113 -9.932104 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0.126599 0.130047 0.131023 0.138036 0.147622 0.148280 0.151082 0.159312 0.166648 0.168008 0.178267 0.182579 0.189066 0.191648 0.194207 0.198038 0.207209 0.208624 0.214015 0.218730 0.233239 0.234886 0.238917 0.248657 0.258201 0.264023 0.265301 0.269808 0.271023 0.278314 0.278881 0.282687 0.294302 0.296001 0.298490 0.300179 0.307524 0.314352 0.320514 0.321262 0.325057 0.328934 0.329493 0.332778 0.335722 0.338771 0.346384 0.349092 0.355278 0.357228 0.361116 0.363935 0.367269 0.373441 0.376038 0.377944 0.383438 0.386328 0.391163 0.395690 0.398295 0.398889 0.403618 0.405365 0.409237 0.415895 0.419133 0.422569 0.435946 0.438598 0.450572 0.456208 0.457723 0.466824 0.476746 0.484342 0.486686 0.501244 0.506619 0.508790 0.522689 0.530641 0.533078 0.548935 0.556288 0.570979 0.579010 0.588509 0.594936 0.599074 0.608136 0.615029 0.617980 0.622564 0.628966 0.634309 0.642702 0.651337 0.655364 0.659012 0.661777 0.671901 0.680754 0.689673 0.696234 0.706575 0.711547 0.734535 0.754264 0.764289 0.776967 0.796592 0.829831 0.844243 0.858922 0.870773 0.876025 0.892632 0.900920 0.909609 0.913476 0.929242 0.935085 0.942188 0.949840 0.965007 0.971422 0.979396 0.991262 0.993494 1.009404 1.023091 1.037351 1.050284 1.052487 1.087828 1.095099 1.120231 1.128326 1.135477 1.148595 1.159466 1.179588 1.186957 1.192004 1.208309 1.242262 1.270683 1.282642 1.297904 1.311030 1.311707 1.358573 1.369392 1.444811 1.473112 1.486303 1.488716 1.515322 1.746904 5.869073 5.900723 5.904636 8.811690 22.238025 22.327396 22.387871 22.453308 22.505289 22.510173 22.527829 22.540013 22.543757 22.586227 22.597318 22.613361 22.623718 22.651863 22.661342 22.669506 22.675006 22.707038 22.714717 22.736581 22.767670 22.770724 31.436577 31.504900 31.536732 41.573297 217.714721 137.016881 29.117184 22.045492 22.045598 22.046788 15.955124 15.955992 15.952793 15.953089 15.956133 15.951878 15.954338 15.955707 15.955666 15.955508 15.954098 15.953271 15.954797 15.955471 15.954437 15.954122 15.955459 15.956093 15.954039 15.955681 15.954386 15.953759 21.398110 20.479096 20.497559 20.497548 2.074339 2.484162 1.822998 1.735403 1.847477 1.627092 2.041767 1.992673 1.723931 1.694939 1.627507 1.661302 1.620057 1.991312 1.706194 1.689826 1.680568 1.555724 1.554415 1.485864 1.563075 1.610416 1.564279 1.256568 1.484330 1.184442 1.143310 1.288562 1.408414 1.363791 1.464756 1.420288 1.492703 1.378024 1.432833 1.431217 1.584652 1.511776 1.531546 1.214087 1.246936 1.296284 1.243815 1.624356 1.416550 1.246308 1.328704 1.502167 1.538301 1.319135 1.462743 1.433645 1.391197 1.514508 1.609238 2.318426 2.076410 1.402703 1.403607 1.164611 1.147584 1.295180 1.592711 2.264050 1.825311 1.880296 1.695289 1.654477 1.680030 1.558448 1.539814 1.474309 1.433413 2.640347 1.741986 1.894333 2.055242 1.290545 1.723742 1.757360 1.447930 1.377728 1.731553 1.818421 1.431276 1.467679 1.153375 1.576236 1.249971 1.252653 1.361526 1.315905 1.432785 1.354100 1.532550 1.306355 1.526738 1.487691 1.415940 1.569151 1.256555 1.439872 1.337971 1.367279 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3.022037 2.914047 2.912896 2.945920 2.992802 3.035219 2.921467 2.951247 2.876068 3.068826 2.847649 2.634962 3.096197 2.780263 2.733668 2.876480 2.809642 2.870672 3.000004 2.871247 2.889056 2.794613 2.790462 3.057930 3.051663 2.779821 2.804696 3.055243 3.016001 3.725849 3.467754 4.013379 5.218199 16.518937 16.517418 16.579380 34.864809 57.412730 57.407589 57.406117 57.409338 57.407544 57.411574 57.408289 57.407252 57.406295 57.403087 57.401043 57.399008 57.392753 57.399698 57.397620 57.397192 57.398645 57.394651 57.384682 57.394007 57.381178 57.379963 80.090996 80.070083 80.047395 105.842098 561.933621 1.539274982828D+03 PT8216.500S 2017-11-19T15:32:28.000+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 40 41 42 43 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.017841 -0.245489 -0.209954 0.025427 0.002577 0.171835 -0.535860 0.145133 -0.041978 -0.399301 0.380999 0.503988 0.365834 -0.376314 -0.375443 -0.400030 -0.399589 -0.344758 -0.306219 -0.149413 -0.217735 -0.233686 -0.224383 -0.238219 -0.237960 -0.334757 -0.350042 0.253074 0.241289 0.279375 0.273050 0.273032 0.249444 0.255593 0.245194 0.286845 0.238434 0.234268 0.234652 0.260147 0.236318 0.239856 0.242607 0.00000 -10.02365 -9.97847 -9.97322 -9.96010 -9.95658 -9.94733 -9.94612 -9.94086 -9.94027 -9.93845 -9.93682 -9.93311 -9.93210 -9.92717 -9.92378 -9.92248 -9.92128 -9.92071 -9.92005 -9.91969 -9.91747 -9.91740 -9.18878 -7.01454 -7.00079 -7.00048 -0.99187 -0.94317 -0.86661 -0.82440 -0.81869 -0.78797 -0.78158 -0.75675 -0.75032 -0.70775 -0.69774 -0.69587 -0.68929 -0.68019 -0.66534 -0.62582 -0.61067 -0.57648 -0.57535 -0.56560 -0.55556 -0.54732 -0.54600 -0.49883 -0.49593 -0.47533 -0.47352 -0.46016 -0.44693 -0.43784 -0.43371 -0.43028 -0.42526 -0.42234 -0.41425 -0.40873 -0.39724 -0.39368 -0.38902 -0.38777 -0.38634 -0.37073 -0.36951 -0.36539 -0.36009 -0.35436 -0.35171 -0.33835 -0.32993 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97465 1.01026 1.08783 0.93094 1.79898 1.79796 1.79057 0.22760 0.22804 0.22847 0.87538 0.85849 0.76596 0.88907 0.88862 0.74258 1.13250 0.85918 0.96799 0.87581 1.27196 1.04344 1.06610 0.43758 0.26352 0.38079 1.15937 0.83081 0.84023 0.73441 0.97652 0.95757 1.08148 0.13211 0.13045 0.36475 1.15993 0.82998 0.90090 0.81116 1.12963 0.84345 0.88217 0.25467 -0.00497 0.21951 1.15982 0.83030 0.89586 0.74452 0.93578 0.99175 0.97888 0.02305 0.16069 0.28436 1.17436 0.81376 0.75108 0.49686 0.91094 0.88926 0.79593 -0.09818 -0.10598 0.18920 1.17427 0.81410 0.73243 0.72883 0.88945 0.86805 0.89866 0.17285 0.11549 0.14366 1.17446 0.81383 0.78012 0.27728 0.83434 0.86965 0.80310 0.06111 0.07400 0.15219 1.17431 0.81383 0.76043 0.42826 0.90211 0.87986 0.81294 0.05807 -0.02521 0.17319 1.17434 0.81381 0.74856 0.59537 0.91903 0.91649 0.78962 0.06803 0.11421 0.21088 1.17436 0.81384 0.75235 0.47039 0.88884 0.84341 0.86835 -0.10593 0.05467 -0.12146 1.17443 0.81402 0.76234 0.35421 0.88788 0.86589 0.81951 -0.11680 -0.08646 0.01995 1.17435 0.81387 0.75387 0.45081 0.92004 0.89076 0.79449 -0.20045 -0.14274 0.19625 1.17434 0.81394 0.74870 0.55518 0.90678 0.83524 0.88387 0.01588 0.23567 0.17137 1.17439 0.81398 0.75499 0.57588 0.91925 0.81580 0.87432 0.04095 0.18560 0.21353 1.17437 0.81401 0.75056 0.56257 0.93393 0.90418 0.77652 0.18306 0.04182 0.23700 1.17438 0.81401 0.75309 0.55874 0.91038 0.93790 0.76285 0.09344 0.15107 0.20581 1.17439 0.81404 0.75402 0.55090 0.89136 0.89016 0.83525 0.09508 0.19716 0.12774 1.17439 0.81401 0.75497 0.56330 0.91689 0.86483 0.83519 0.20380 0.03985 0.14065 1.17450 0.81392 0.74643 0.67621 0.91438 0.82927 0.78967 -0.01584 0.13869 0.05486 1.17441 0.81411 0.75576 0.52989 0.92227 0.82232 0.86090 0.01647 0.20050 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-0.207713 -0.026435 -0.005020 0.182782 -0.537778 0.159916 0.022208 -0.350322 0.361180 0.505025 0.348735 -0.340968 -0.368683 -0.378017 -0.361667 -0.330104 -0.307879 -0.122083 -0.220616 -0.245590 -0.229677 -0.243508 -0.235838 -0.329479 -0.338402 0.258698 0.239953 0.240037 0.258569 0.293903 0.223044 0.262349 0.235757 0.275811 0.236984 0.230889 0.230603 0.260707 0.233808 0.239229 0.241727 0.00000 -9.79155557e-02 1.42658905e+00 -7.78830318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2489 3.6260 -1.9796 4.1387 -154.7160 -164.0242 -168.5532 -16.0307 -2.7143 10.1860 7.7151 -1.5931 -6.1221 -16.0307 -2.7143 10.1860 -128.2944 69.4598 -62.5497 0.0107 -5.0882 -61.7873 -43.1626 -22.2556 -10.8593 -34.6963 -9288.7512 -6705.9521 -1339.0054 -875.0608 -552.4324 -824.5716 -189.4755 -242.3873 -469.4108 -3016.3088 -1975.6068 -1495.4603 -16.4415 -58.8080 -161.6719 0 -1545.9474971 4.752E-9 1.642E-5 5.7360187,-1.1844018,-4.5516168,-11.9184254,-2.0180207,7.5730108 C01 [X(C22H16Cl1N3O1)] -0.0979156 1.426589 -0.7788303 @ 0.000005982 0.000006688 0.000009461 0.000019970 0.000009102 0.000006828 0.000062572 -0.000032155 0.000001160 0.000010785 0.000045548 0.000008662 0.000017314 0.000009130 -0.000013265 -0.000011116 0.000032002 0.000018153 -0.000007302 -0.000002893 0.000019472 -0.000068403 -0.000004346 -0.000020167 -0.000050351 -0.000016972 0.000002164 0.000043981 -0.000036377 -0.000008986 -0.000003869 -0.000003826 -0.000020196 -0.000010913 -0.000017266 0.000026205 -0.000007017 0.000002509 -0.000000837 -0.000000904 0.000016818 0.000029505 0.000017053 0.000007785 0.000017275 0.000000193 0.000002004 -0.000003636 0.000016114 -0.000010715 -0.000002644 0.000006575 0.000014353 -0.000000796 0.000005403 0.000021735 -0.000036950 -0.000018829 -0.000023744 -0.000037809 -0.000012326 -0.000007131 -0.000014218 0.000013763 -0.000011235 -0.000006200 0.000003795 0.000004810 0.000003423 0.000021847 0.000014298 0.000024028 -0.000019439 0.000003003 0.000001591 -0.000002970 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AuxInfo=1/0/N:25,22,23,21,16,17,15,24,18,19,26,27,14,10,7,12,13,11,20,6,9,8,1,5,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,27.1/rA:43ClO1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s3s6;s4;s6s9;s6;s7;s9;s11;s11;s13;s13;s12;s12;s1s14;s15;s16;s17;s20s21;s22s23;s5s18;s5s19;s7;s7;s10;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000211528 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.7078999999997 0 1 AuxInfo=1/0/N:25,22,23,21,16,17,15,24,18,19,26,27,14,10,7,12,13,11,20,6,9,8,1,5,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,27.1/rA:43ClO1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s3s6;s4;s6s9;s6;s7;s9;s11;s11;s13;s13;s12;s12;s1s14;s15;s16;s17;s20s21;s22s23;s5s18;s5s19;s7;s7;s10;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8969.inp" -scrdir="/scratch/" chk=000211528-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211528 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000037 0.102436 0.026382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2299.5387036892 310 724 310 97 97 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 0 357.7078999999997 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1.436675 0.000000 4.120985 3.005379 3.822371 4.364106 7.671761 1.486406 5.075126 2.571311 3.847218 2.514605 0.000000 9.421243 3.414732 2.503952 3.237680 2.859897 4.578094 1.523782 3.328977 4.420695 4.974160 5.735973 0.000000 7.509927 5.611836 3.670630 2.415214 7.451585 3.850688 4.817115 4.346673 1.488562 2.567365 5.081177 5.486577 0.000000 2.785292 4.354870 4.918923 5.196693 8.467690 2.516566 6.260997 3.821833 4.386445 2.971158 1.426055 6.792656 5.342820 0.000000 4.627582 2.903750 4.452837 5.277782 8.108865 2.545216 5.447320 3.047645 4.996823 3.773981 1.424250 6.151976 6.315824 2.449639 0.000000 7.128760 6.518832 4.839762 3.703615 8.783244 4.418976 6.097705 5.251608 2.537740 3.034262 5.369944 6.836636 1.421415 5.340376 6.648049 0.000000 8.796467 6.386550 4.190361 2.830499 7.177032 4.983819 4.994642 5.182823 2.521105 3.826278 6.311971 5.463249 1.422174 6.632209 7.512279 2.445124 0.000000 10.259378 4.757609 3.406714 3.636188 2.449320 5.533916 2.558956 4.467920 4.806926 5.635205 6.787420 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2.571422 4.371320 4.673958 5.063921 2.170253 5.639343 6.377994 5.142777 6.826328 5.957496 3.402570 2.728390 7.473201 6.477726 8.043524 7.318511 7.551661 8.264679 4.566007 4.106865 0.000000 9.756633 3.736223 2.083944 2.447764 4.885496 4.489880 1.100767 3.333572 3.776631 4.615026 5.841330 2.175476 4.691244 6.991815 6.279269 5.998187 4.655164 2.690926 3.441666 8.255850 7.681285 7.025792 5.918995 8.590427 6.999613 4.085875 4.592906 1.807723 0.000000 4.844612 4.591893 3.808021 3.395869 8.019208 2.150938 5.298978 3.460133 2.179705 1.093117 2.725063 6.027079 2.775708 2.661961 4.069741 2.711484 4.150057 6.624411 6.549212 3.955882 5.009356 4.045032 5.119459 4.986875 5.084225 7.589590 7.524713 5.754192 5.671386 0.000000 2.887073 4.889636 4.984016 4.996221 8.405731 2.745987 6.394984 4.133474 4.013763 2.702781 2.198793 6.847524 4.742978 1.093872 3.451149 4.636563 6.004968 7.584729 6.943125 2.159824 3.912662 5.812966 6.951380 3.440690 6.875176 8.306725 7.747764 6.691649 7.046819 2.143820 0.000000 5.718433 2.243788 4.099216 5.113213 7.740675 2.761935 4.864295 2.727386 5.097670 4.087103 2.176677 5.647438 6.503465 3.438113 1.091290 6.999771 7.600288 6.957816 5.432145 3.892207 2.176071 8.406457 8.909860 3.446690 9.273134 7.860955 6.605602 4.381930 5.698530 4.607665 4.356610 0.000000 6.266782 6.329010 4.986764 4.066766 9.232758 4.048345 6.363337 5.106537 2.773817 2.736001 4.758816 7.191034 2.192175 4.606968 6.009316 1.095522 3.446266 7.504091 8.004986 5.736410 6.906208 2.163330 3.916734 6.809287 3.432831 8.540860 8.964747 6.959359 6.388518 2.109712 3.951795 6.461775 0.000000 9.270158 6.047467 3.761422 2.487790 6.254897 5.047072 4.293529 4.942357 2.711230 4.108137 6.463218 4.614180 2.170545 6.947203 7.574660 3.431799 1.093955 4.178984 5.837681 8.346186 8.878545 3.915838 2.180284 9.242170 3.444944 5.149185 6.514006 5.324437 3.893641 4.663082 6.409730 7.540599 4.347052 0.000000 10.606536 5.288331 3.528619 3.396844 3.426971 5.765265 2.783471 4.804687 4.582123 5.637446 7.134824 2.188430 5.092985 8.023040 7.820322 6.512537 4.508427 1.095577 3.432009 9.343133 9.183404 7.285143 5.566106 9.894173 6.888014 2.180423 3.858709 3.745059 2.491984 6.593294 7.822643 7.424180 7.170061 3.448188 0.000000 8.780977 2.577725 3.369701 4.565528 3.433131 4.532912 2.779433 3.248037 5.467003 5.452360 5.193510 2.183780 6.799149 6.316313 5.188650 7.982917 7.126335 3.427690 1.094543 7.233910 6.299665 9.233660 8.502185 7.260859 9.469634 3.862214 2.186304 2.562732 3.796594 6.442805 6.654782 4.593216 8.070094 6.447512 4.352256 0.000000 4.965251 4.625397 6.517284 7.424276 9.733354 4.713903 7.335254 5.101385 7.153506 5.891476 3.449517 7.978501 8.435868 3.914796 2.171718 8.644223 9.666941 9.278436 7.543493 3.411047 1.094925 9.997879 10.891342 2.169763 11.047362 10.038995 8.529507 6.835213 8.197258 6.031550 5.007439 2.502969 7.891948 9.745290 9.814885 6.621333 0.000000 8.101469 8.655777 7.002807 5.824257 10.734811 6.457502 8.218642 7.397029 4.708619 5.087708 7.206073 8.933049 3.449702 6.905069 8.481835 2.172843 3.917325 8.919423 9.899199 7.937589 9.330399 1.095423 3.438335 9.105535 2.179225 9.866281 10.723704 8.958329 8.021529 4.503880 6.096915 8.937129 2.480089 5.011209 8.370476 10.143149 10.327840 0.000000 10.618421 8.476970 6.213033 4.875765 8.342260 7.149035 6.766788 7.308569 4.691267 5.959706 8.452493 7.052763 3.449247 8.666740 9.677507 3.917197 2.171356 6.405320 8.273876 10.010452 10.894771 3.437383 1.095541 11.066658 2.180234 7.161731 8.808022 7.778589 6.238764 6.148279 7.936782 9.768728 5.012265 2.509850 5.548536 8.934632 11.828079 4.346178 0.000000 2.928971 6.255462 7.713066 8.318838 10.848092 5.442661 8.812049 6.346821 7.682526 6.259946 3.957080 9.337803 8.713154 3.450262 3.455886 8.606045 10.033903 10.472284 8.949327 2.180941 2.191901 9.819213 11.089276 1.093660 10.999166 11.138295 9.780114 8.567692 9.660150 5.984757 4.334674 4.357201 7.726071 10.313629 10.962413 8.181042 2.517820 9.948352 12.091419 0.000000 10.130905 9.551037 7.496923 6.145488 10.384187 7.703623 8.398504 8.289638 5.432745 6.333769 8.754580 8.898470 3.944262 8.654794 10.054358 3.442863 3.442774 8.499787 10.030650 9.847041 11.088681 2.180844 2.183711 11.015022 1.095418 9.320690 10.679889 9.309781 7.981519 6.094308 7.816397 10.349618 4.334465 4.352115 7.748294 10.521151 12.079904 2.513752 2.515567 11.942020 0.000000 11.624013 6.717360 5.479321 5.512743 2.090417 7.378001 4.742548 6.455432 6.506624 7.368775 8.554101 3.441576 6.975886 9.289205 9.215494 8.340447 6.319951 2.187437 3.863767 10.509805 10.456989 9.026093 7.200849 11.074074 8.526617 1.096078 3.305193 5.528901 4.806228 8.245894 9.038497 8.887406 9.009007 5.301356 2.524380 4.957464 11.068845 10.094834 7.013965 12.076455 9.287374 0.000000 10.066412 4.972856 5.387636 6.275319 2.090431 6.508148 4.743314 5.451383 7.138117 7.241036 7.094092 3.439428 8.259591 7.933569 7.224705 9.493707 8.320715 3.859202 2.185384 8.778422 8.163758 10.605438 9.568539 8.913267 10.645242 3.304115 1.095814 4.842004 5.567482 8.138461 8.099623 6.815384 9.718946 7.525238 4.953563 2.532617 8.502715 11.555845 9.813535 9.742856 11.617436 4.173432 0.000000 C22H16ClN3O 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 0 357.7078999999997 AuxInfo=1/0/N:25,22,23,21,16,17,15,24,18,19,26,27,14,10,7,12,13,11,20,6,9,8,1,5,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,27.1/rA:43ClO1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s3s6;s4;s6s9;s6;s7;s9;s11;s11;s13;s13;s12;s12;s1s14;s15;s16;s17;s20s21;s22s23;s5s18;s5s19;s7;s7;s10;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1720376 0.1176093 0.0782771 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= 19701 NPrTT= 101190 LenC2= 16117 LenP2D= 49458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.74D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 291 291 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1545.52120529630 -1545.02178128804 0.499424008263 -1545.63607844290 -0.614297154868 -1545.86478955431 -0.228711111404 -1545.90745567459 -0.042666120283 -1545.94347206811 -0.036016393516 -1545.94692713367 -0.003455065565 -1545.94739803689 -0.000470903219 -1545.94752048343 -0.000122446536 -1545.94753736393 -0.000016880502 -1545.94745379406 0.000083569873 -1545.94746134838 -0.000007554324 -1545.94745269718 0.000008651195 -1545.94746529990 -0.000012602718 -1545.94746625647 -0.000000956565 -1545.94746629363 -0.000000037165 -1545.94746629574 -0.000000002110 -1545.94746629583 -0.000000000090 -1545.94746629584 -0.000000000007 -1545.94746630 19 1.539275185462e+03 -8.217096495458e+03 2.832335140011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 402653184 MDV= 402455071 LenX= 402455071 LenY= 402358530 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 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= 2.07D-14 1.00D-09 XBig12= 9.31D+02 1.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 3.90D+02 2.97D+00. 129 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.10D+00 1.26D-01. 129 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 7.71D-04 2.74D-03. 114 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.77D-07 4.75D-05. 20 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.05D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 4.08D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 653 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.252 -39.448 346.533 -3.617 28.160 166.572 674.399 -93.957 695.097 -0.894 94.616 320.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8645.900S 2017-11-19T16:09:35.000+01:00 -100.70977 -18.75195 -14.10358 -14.06397 -14.00173 -10.02364 -9.97847 -9.97321 -9.96011 -9.95658 -9.94733 -9.94611 -9.94085 -9.94027 -9.93845 -9.93682 -9.93311 -9.93210 -9.92716 -9.92379 -9.92247 -9.92127 -9.92071 -9.92005 -9.91969 -9.91746 -9.91740 -9.18878 -7.01455 -7.00080 -7.00049 -0.99187 -0.94317 -0.86661 -0.82440 -0.81868 -0.78796 -0.78158 -0.75674 -0.75032 -0.70775 -0.69774 -0.69587 -0.68929 -0.68019 -0.66534 -0.62582 -0.61067 -0.57647 -0.57535 -0.56560 -0.55556 -0.54732 -0.54600 -0.49883 -0.49593 -0.47533 -0.47352 -0.46015 -0.44692 -0.43783 -0.43371 -0.43028 -0.42526 -0.42233 -0.41425 -0.40873 -0.39724 -0.39368 -0.38902 -0.38777 -0.38634 -0.37072 -0.36951 -0.36539 -0.36009 -0.35437 -0.35171 -0.33835 -0.32993 -0.32851 -0.32290 -0.31945 -0.31595 -0.30946 -0.28956 -0.27640 -0.27483 -0.26271 -0.26077 -0.24433 -0.24088 -0.23920 -0.23032 -0.21876 -0.20965 -0.20229 -0.12057 -0.08099 -0.06949 -0.05717 -0.05498 -0.05356 -0.05043 -0.02339 -0.01723 0.04435 0.06335 0.06849 0.08115 0.08381 0.09059 0.09383 0.10074 0.10585 0.10701 0.11643 0.12173 0.12200 0.12661 0.13005 0.13103 0.13804 0.14762 0.14828 0.15109 0.15932 0.16665 0.16801 0.17826 0.18260 0.18907 0.19164 0.19423 0.19805 0.20722 0.20862 0.21404 0.21876 0.23323 0.23493 0.23895 0.24865 0.25821 0.26403 0.26531 0.26983 0.27103 0.27831 0.27890 0.28270 0.29430 0.29600 0.29850 0.30018 0.30754 0.31437 0.32054 0.32130 0.32508 0.32897 0.32950 0.33280 0.33574 0.33879 0.34638 0.34910 0.35527 0.35721 0.36112 0.36394 0.36726 0.37346 0.37603 0.37794 0.38346 0.38634 0.39117 0.39566 0.39829 0.39889 0.40361 0.40538 0.40923 0.41590 0.41913 0.42258 0.43594 0.43861 0.45058 0.45620 0.45771 0.46684 0.47672 0.48435 0.48667 0.50123 0.50663 0.50879 0.52270 0.53068 0.53308 0.54894 0.55631 0.57099 0.57903 0.58850 0.59494 0.59910 0.60814 0.61504 0.61800 0.62254 0.62897 0.63433 0.64272 0.65136 0.65536 0.65900 0.66179 0.67191 0.68076 0.68965 0.69622 0.70658 0.71155 0.73455 0.75428 0.76430 0.77696 0.79661 0.82986 0.84425 0.85893 0.87076 0.87602 0.89262 0.90093 0.90961 0.91347 0.92925 0.93509 0.94218 0.94984 0.96501 0.97144 0.97941 0.99123 0.99351 1.00941 1.02309 1.03738 1.05031 1.05246 1.08782 1.09510 1.12023 1.12833 1.13548 1.14862 1.15948 1.17955 1.18694 1.19199 1.20831 1.24225 1.27067 1.28267 1.29790 1.31103 1.31171 1.35857 1.36941 1.44481 1.47314 1.48633 1.48872 1.51533 1.74693 5.86909 5.90076 5.90466 8.81170 22.23803 22.32740 22.38787 22.45331 22.50529 22.51018 22.52783 22.54002 22.54376 22.58623 22.59732 22.61336 22.62372 22.65186 22.66135 22.66951 22.67501 22.70704 22.71472 22.73658 22.76767 22.77073 31.43658 31.50490 31.53674 41.57329 217.71472 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.063257 -0.298951 -0.207783 -0.026459 -0.005006 0.182737 -0.537605 0.160016 0.022265 -0.350317 0.361254 0.505067 0.348698 -0.340845 -0.368635 -0.377946 -0.361758 -0.330067 -0.307929 -0.122159 -0.220668 -0.245537 -0.229706 -0.243517 -0.235854 -0.329520 -0.338429 0.258649 0.239895 0.240024 0.258500 0.293878 0.223054 0.262372 0.235730 0.275841 0.237014 0.230884 0.230602 0.260694 0.233803 0.239224 0.241747 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C -0.063257 -0.298951 -0.207783 -0.026459 -0.005006 0.182737 -0.039061 0.160016 0.022265 -0.110293 0.361254 0.505067 0.348698 -0.082345 -0.074758 -0.154893 -0.099386 -0.094337 -0.032088 -0.122159 0.016346 -0.014653 0.000896 0.017177 -0.002052 -0.090296 -0.096682 0.00000 1.57331009e-01 1.27825820e+00 -9.96471176e-01 3.58252372e+02 -3.94478835e+01 3.46533330e+02 -3.61655367e+00 2.81597193e+01 1.66571885e+02 -4.3927 -0.0017 0.0009 0.0016 2.3425 5.8693 19.5035 22.9392 27.7180 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 19.2360 22.4453 27.6814 31.9468 38.3089 57.6721 73.8648 79.7153 125.9128 132.7926 173.2964 184.7485 198.4038 223.1619 238.3295 250.5519 277.9340 315.6974 342.5836 368.3981 372.3332 379.9275 400.3675 404.9004 414.3700 430.5763 455.4811 481.0184 497.0688 538.1245 560.3004 595.3522 614.5699 624.7430 628.5292 647.4987 658.8621 664.1775 688.2223 694.8953 697.2160 751.0592 752.1751 762.0199 779.0130 795.6162 799.4274 849.6486 850.3884 867.0824 879.0234 893.0164 903.3307 907.6961 918.9262 927.0479 933.0279 958.9619 970.1503 980.0103 980.7901 985.6532 986.0287 989.5271 1000.5533 1023.9449 1058.6181 1065.3909 1068.1526 1082.5440 1086.3140 1095.0763 1100.6815 1140.9035 1174.9267 1187.5527 1194.9955 1215.0882 1221.1294 1226.3115 1254.9737 1288.1228 1293.3547 1316.0930 1318.8245 1327.7570 1347.6580 1354.0822 1361.5152 1381.6531 1384.1024 1406.3430 1418.9390 1425.6345 1450.0177 1465.2637 1467.2709 1473.8972 1492.3087 1557.5844 1562.1803 1562.5387 1586.5107 1587.1841 1601.4836 1603.2652 1614.3043 3053.0183 3120.6314 3127.6709 3128.3903 3135.5699 3135.9560 3147.5030 3148.3709 3152.0967 3158.1843 3160.8730 3164.6223 3166.2133 3172.2074 3174.5451 3195.3695 9.3408 4.9303 3.7903 6.0018 4.7021 6.8977 5.9265 8.9045 6.3062 5.6834 6.3946 5.8068 5.7639 5.0043 6.5591 5.9652 6.2650 7.4035 5.3949 2.4919 5.8061 3.1766 3.0200 6.2306 3.8854 3.4477 4.2422 4.9128 4.1864 6.1730 5.2336 6.7864 6.1651 6.1146 5.3062 4.8164 4.9882 6.7865 2.4156 6.0022 1.7437 3.8250 4.7195 5.4801 1.9741 1.5150 2.3076 1.2854 2.2907 5.2385 1.5618 1.2517 4.8905 1.4821 1.5666 1.6022 1.8673 6.2697 1.4492 1.4726 2.4769 1.8164 1.4743 5.6690 1.3292 2.7467 2.2841 3.2322 2.5896 1.9092 1.6094 1.6011 1.7679 2.6081 1.0551 1.1144 1.1319 1.9093 2.1894 3.1482 2.2019 2.7243 1.3632 2.5425 1.5470 2.2040 1.2664 1.4181 3.7521 5.1935 5.5236 2.0113 3.0886 2.7693 1.2054 2.3742 2.2392 3.3802 2.6140 6.4019 5.9347 6.6909 5.6750 6.2175 7.8945 6.6101 6.1450 1.0582 1.1063 1.0877 1.0850 1.0898 1.0880 1.0885 1.0933 1.0973 1.0923 1.0957 1.0905 1.0975 1.1002 1.0957 1.0955 0.0020 0.0015 0.0017 0.0036 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