Gaussian 09 GINC-KIMIK2028 CBGUSER 000094115 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 291.66639999999984 0 1 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23116.inp" -scrdir="/scratch/" chk=000094115.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094115 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 4 5 23 24 6 27 28 7 25 26 8 29 30 9 31 32 12 33 34 10 11 14 35 15 36 37 38 39 14 15 16 40 41 17 18 19 42 20 43 21 44 21 45 22 1.7728 1.2488 1.5303 1.5319 1.0967 1.0965 1.5295 1.0967 1.0969 1.5329 1.0975 1.0977 1.5284 1.0969 1.0968 1.5079 1.098 1.098 1.5204 1.0962 1.0962 1.3867 1.3866 1.395 1.0864 1.3948 1.0864 1.0946 1.0947 1.0945 1.3948 1.3949 1.4469 1.0866 1.0865 1.3946 1.3949 1.3949 1.0866 1.3949 1.0866 1.3948 1.0869 1.3948 1.0852 1.4543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 23 3 3 3 6 6 27 3 3 3 7 7 25 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 12 12 33 7 7 10 9 9 14 9 9 15 8 8 8 37 37 38 14 14 15 10 10 13 11 11 13 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 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 5 23 24 23 24 24 6 27 28 27 28 28 7 25 26 25 26 26 8 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 10 11 11 14 35 35 15 36 36 37 38 39 38 39 39 15 16 16 13 40 40 13 41 41 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 22 22 2 21 21 111.2305 109.6481 109.7326 109.3552 109.5651 107.2214 111.306 109.6279 109.5153 109.6547 109.4864 107.1576 113.02 109.4566 109.0675 109.2401 109.4347 106.4068 111.3317 109.6654 109.4869 109.4819 109.6595 107.1204 113.8426 109.5297 109.5235 109.3152 109.0146 105.2601 111.4935 109.8669 109.8728 109.2097 109.0768 107.2187 119.4004 119.4141 121.1855 119.4042 121.0962 119.4973 119.407 121.092 119.5004 111.0115 110.9927 110.2601 108.3135 108.0779 108.0789 119.9998 119.991 120.0092 119.9999 117.3597 122.6128 120.0036 117.365 122.6053 120.0076 119.9894 120.0031 119.9964 122.595 117.3816 119.9988 122.5637 117.4102 120.0068 118.4705 121.5214 120.0003 117.2888 122.7094 119.9946 120.0027 120.0028 119.6932 121.2952 119.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 6 33 33 33 34 34 34 7 7 11 11 7 7 10 10 9 9 35 35 9 9 36 36 15 15 16 16 14 14 16 16 14 14 15 15 13 13 18 18 13 13 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 20 20 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 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 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 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 21 21 21 21 22 22 22 22 6 27 28 6 27 28 6 27 28 7 25 26 7 25 26 7 25 26 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 14 35 14 35 15 36 15 36 13 40 13 40 13 41 13 41 10 40 10 40 11 41 11 41 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 22 20 22 19 22 19 22 1 2 1 2 178.6358 -59.8717 57.4307 57.5556 179.0481 -63.6495 -59.9634 61.529 178.8314 -178.7476 -56.7542 59.2896 -57.4959 64.4975 -179.4587 59.7538 -178.2527 -62.2089 -178.6246 -57.3074 59.9552 59.8986 -178.7842 -61.5216 -57.4025 63.9147 -178.8227 -176.846 60.4392 -54.5264 61.0391 -61.6757 -176.6413 -55.0896 -177.8044 67.23 -178.6413 60.1416 -57.5877 59.9345 -61.2826 -179.0119 -57.3217 -178.5389 63.7319 89.9988 -89.9965 -147.1689 32.8358 -32.6005 147.4042 60.3159 -60.2088 -179.9411 -178.0849 61.3903 -58.3419 -61.2009 178.2743 58.5421 -179.9893 -0.5449 0.0059 179.4503 -179.9976 -0.2914 0.0072 179.7134 -0.0128 178.1273 -179.4662 -1.3261 -0.0133 178.177 -179.7243 -1.534 0.0067 -178.0322 -179.9585 2.0025 0.0064 -178.0857 179.9717 1.8796 30.0105 -149.9715 -149.9548 30.0632 -179.9776 1.9615 0.0044 -178.0565 179.9838 1.9306 0.0018 -178.0514 -0.0033 -179.6004 178.157 -1.4401 -0.0092 -179.5843 178.1426 -1.4325 -0.0042 179.9778 179.5804 -0.4376 0.0104 -179.9716 179.5616 -0.4204 179.9192 -0.0021 -0.0988 179.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 12040 LenP2D= 37427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.52D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00338 0.00358 0.00373 0.00389 0.00483 0.00498 0.01370 0.01483 0.01597 0.01901 0.01944 0.01954 0.02150 0.02154 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02163 0.02168 0.02185 0.02205 0.02216 0.02234 0.03468 0.03469 0.03475 0.03493 0.03553 0.04110 0.04774 0.04810 0.04815 0.04824 0.04877 0.05471 0.05544 0.05616 0.07051 0.08255 0.08421 0.08444 0.08452 0.08463 0.08946 0.09405 0.12222 0.12270 0.12274 0.12289 0.12296 0.12820 0.15250 0.15992 0.15993 0.15995 0.15999 0.16000 0.16001 0.16004 0.16023 0.16058 0.16110 0.21626 0.21903 0.21909 0.21910 0.21916 0.22000 0.22010 0.22200 0.22947 0.23098 0.23586 0.24196 0.24824 0.25003 0.25005 0.25335 0.26079 0.28691 0.29270 0.29427 0.29531 0.29751 0.30508 0.30902 0.31824 0.33875 0.33919 0.33950 0.33970 0.34032 0.34034 0.34040 0.34047 0.34066 0.34085 0.34104 0.34146 0.34282 0.34297 0.34371 0.35182 0.35210 0.35212 0.35217 0.35224 0.35236 0.35415 0.35648 0.38467 0.39858 0.42250 0.42281 0.42882 0.43597 0.45254 0.46476 0.46491 0.46517 0.46773 0.47059 0.47712 0.50164 0.84006 RFO step: Lambda=-9.67113073D-08. 1 2 3 0.00238377 0.00000215 0.00000000 0.00000164 0.00000110 0.00000110 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 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.64410 2.32692 2.92065 2.91866 2.09808 2.09828 2.92058 2.09790 2.09767 2.94041 2.09519 2.09529 2.92134 2.09811 2.09815 2.87070 2.09314 2.09355 2.91778 2.09613 2.09622 2.68255 2.68233 2.66110 2.07284 2.66218 2.07282 2.09094 2.09092 2.08920 2.68916 2.68922 2.80939 2.07075 2.07080 2.69567 2.69293 2.65017 2.06899 2.65441 2.06874 2.69572 2.06902 2.68283 2.06624 2.78832 1.97442 1.90864 1.90659 1.90992 1.90634 1.85405 1.97693 1.90643 1.90858 1.90628 1.90754 1.85405 1.96748 1.91653 1.91320 1.90481 1.90302 1.85536 1.97753 1.90948 1.90745 1.90591 1.90534 1.85406 1.96399 1.89600 1.89277 1.92262 1.91976 1.86576 1.97186 1.90555 1.90476 1.91172 1.91185 1.85439 2.11083 2.11676 2.05501 2.11639 2.08156 2.08523 2.11607 2.08177 2.08526 1.93701 1.93734 1.94654 1.87796 1.88114 1.88105 2.05492 2.11335 2.11491 2.11204 2.08150 2.08916 2.11192 2.08136 2.08913 2.11378 2.11378 2.05562 2.11572 2.08756 2.07941 2.11986 2.08567 2.07715 2.10017 2.10622 2.07674 2.09766 2.10202 2.08344 2.07732 2.04267 2.16319 2.05499 1.99169 2.23650 -3.12349 -0.99459 1.02763 1.02625 -3.12804 -1.10582 -0.99610 1.13280 -3.12817 3.12988 -1.02546 1.00671 -1.02057 1.10728 3.13945 1.00235 3.13020 -1.12081 3.13460 -1.01754 1.00577 1.00562 3.13666 -1.12321 -1.01594 1.11510 3.13841 -3.11563 1.03393 -0.98789 1.03310 -1.10052 -3.12234 -0.98671 -3.12033 1.14104 -3.13601 1.01539 -1.00463 1.01414 -1.11765 -3.13767 -1.00600 -3.13779 1.12538 1.52638 -1.57767 -2.63829 0.54085 -0.58599 2.59315 1.04260 -1.04500 3.14033 -3.11227 1.08332 -1.01453 -1.08481 3.11078 1.01293 -3.10577 0.03264 -0.00043 3.13798 3.10135 -0.05453 -0.00386 3.12344 0.00410 3.11187 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0.00013 0.00005 0.00005 0.00008 0.00007 0.00001 -0.00003 -0.00004 -0.00008 0.00004 0.00005 0.00004 0.00005 -0.00008 -0.00003 -0.00008 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00019 0.00020 -0.00018 0.00021 0.00013 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00007 0.00001 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00007 -0.00001 0.00010 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00010 0.00007 0.00007 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00011 0.00000 -0.00006 -0.00009 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00008 0.00013 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00007 0.00009 -0.00008 -0.00003 0.00010 0.00014 0.00013 0.00013 0.00013 0.00011 0.00011 0.00014 0.00012 0.00012 0.00009 0.00018 0.00006 0.00010 0.00019 0.00008 0.00011 0.00020 0.00008 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00030 0.00027 0.00021 0.00026 0.00023 0.00017 0.00022 0.00020 0.00014 0.00024 0.00023 0.00026 0.00024 0.00022 0.00025 0.00023 0.00021 0.00024 -0.00307 -0.00318 -0.00295 -0.00306 -0.00304 -0.00315 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00002 -0.00009 0.00001 0.00002 0.00012 0.00007 0.00007 -0.00004 -0.00003 0.00002 0.00010 -0.00008 0.00000 0.00002 0.00010 0.00002 0.00010 -0.00003 -0.00012 0.00009 0.00000 0.00002 -0.00007 -0.00010 -0.00018 -0.00027 -0.00020 -0.00014 -0.00008 0.00002 -0.00007 -0.00005 -0.00013 0.00000 -0.00007 0.00006 -0.00001 0.00000 -0.00003 0.00009 0.00006 -0.00003 -0.00001 0.00004 0.00006 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00017 0.00010 0.00013 0.00007 -0.00002 0.00003 0.00005 0.00008 0.00001 0.00001 0.00007 0.00001 0.00001 -0.00021 0.00003 0.00003 0.00005 0.00001 0.00001 0.00016 0.00001 0.00006 0.00007 0.00001 0.00002 0.00008 0.00001 0.00003 0.00002 0.00010 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00019 0.00002 0.00001 -0.00004 0.00004 0.00008 0.00002 0.00003 0.00002 -0.00006 0.00001 0.00014 -0.00001 0.00016 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00006 0.00003 -0.00008 -0.00010 0.00011 0.00009 -0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00004 0.00013 0.00017 0.00005 -0.00014 -0.00015 -0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00009 0.00013 -0.00003 0.00003 0.00005 -0.00007 0.00001 0.00004 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00005 -0.00004 0.00005 -0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00005 -0.00005 0.00003 -0.00011 0.00007 0.00003 -0.00006 0.00003 -0.00006 -0.00001 0.00007 -0.00012 0.00016 -0.00005 -0.00019 -0.00024 -0.00019 -0.00021 -0.00026 -0.00021 -0.00024 -0.00030 -0.00024 0.00041 0.00051 0.00035 0.00041 0.00051 0.00035 0.00047 0.00057 0.00040 0.00025 0.00024 0.00027 0.00029 0.00029 0.00032 0.00024 0.00024 0.00027 0.00056 0.00053 0.00049 0.00056 0.00053 0.00049 0.00051 0.00049 0.00044 0.00037 0.00037 0.00037 0.00040 0.00041 0.00040 0.00035 0.00035 0.00034 -0.00337 -0.00353 -0.00317 -0.00332 -0.00342 -0.00357 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00025 -0.00017 -0.00010 -0.00002 0.00019 0.00024 0.00004 0.00010 0.00007 0.00015 -0.00001 0.00007 0.00003 0.00007 -0.00002 0.00002 0.00001 -0.00007 0.00013 0.00005 -0.00006 -0.00010 -0.00018 -0.00022 -0.00027 -0.00019 -0.00015 -0.00007 0.00001 -0.00007 -0.00007 -0.00015 -0.00002 -0.00006 0.00006 0.00001 0.00004 -0.00001 0.00012 0.00007 -0.00001 0.00002 0.00003 0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00030 -0.00005 0.00028 3.64408 2.32695 2.92070 2.91874 2.09809 2.09830 2.92065 2.09792 2.09768 2.94020 2.09522 2.09532 2.92139 2.09812 2.09816 2.87086 2.09316 2.09361 2.91785 2.09614 2.09624 2.68262 2.68234 2.66113 2.07286 2.66227 2.07282 2.09096 2.09094 2.08922 2.68918 2.68921 2.80959 2.07078 2.07082 2.69563 2.69297 2.65025 2.06902 2.65444 2.06875 2.69567 2.06903 2.68297 2.06623 2.78848 1.97438 1.90864 1.90658 1.90995 1.90633 1.85409 1.97693 1.90641 1.90857 1.90625 1.90754 1.85411 1.96752 1.91645 1.91310 1.90492 1.90311 1.85531 1.97751 1.90946 1.90745 1.90593 1.90533 1.85410 1.96413 1.89617 1.89282 1.92248 1.91961 1.86570 1.97186 1.90554 1.90474 1.91172 1.91185 1.85441 2.11074 2.11689 2.05498 2.11642 2.08160 2.08516 2.11609 2.08181 2.08520 1.93698 1.93734 1.94654 1.87797 1.88115 1.88105 2.05496 2.11331 2.11491 2.11201 2.08151 2.08917 2.11190 2.08134 2.08918 2.11374 2.11383 2.05560 2.11575 2.08760 2.07934 2.11985 2.08572 2.07711 2.10021 2.10611 2.07681 2.09769 2.10196 2.08347 2.07726 2.04266 2.16327 2.05488 1.99185 2.23646 -3.12367 -0.99483 1.02744 1.02604 -3.12830 -1.10603 -0.99634 1.13250 -3.12841 3.13029 -1.02495 1.00706 -1.02016 1.10779 3.13979 1.00282 3.13077 -1.12041 3.13484 -1.01730 1.00604 1.00591 3.13695 -1.12289 -1.01570 1.11534 3.13868 -3.11508 1.03446 -0.98740 1.03366 -1.09999 -3.12185 -0.98620 -3.11985 1.14148 -3.13564 1.01576 -1.00427 1.01454 -1.11724 -3.13727 -1.00566 -3.13744 1.12572 1.52301 -1.58119 -2.64145 0.53753 -0.58941 2.58958 1.04260 -1.04500 3.14033 -3.11228 1.08331 -1.01454 -1.08479 3.11080 1.01294 -3.10601 0.03247 -0.00052 3.13797 3.10155 -0.05429 -0.00381 3.12354 0.00417 3.11202 -3.13431 -0.02646 0.00458 3.10389 -3.12274 -0.02344 -0.00340 -3.11111 -3.14113 0.03436 -0.00091 -3.10003 3.13681 0.03769 0.52840 -2.61169 -2.60919 0.53390 -3.13858 0.03701 0.00157 -3.10603 3.14051 0.03339 0.00037 -3.10675 -0.00184 -3.13229 3.10591 -0.02453 -0.00202 -3.13186 3.10527 -0.02458 0.00017 -3.14114 3.13080 -0.01051 0.00173 -3.14016 3.13170 -0.01020 -3.14033 0.00095 0.00156 -3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.009537 0.002384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.411584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 4 5 23 24 6 27 28 7 25 26 8 29 30 9 31 32 12 33 34 10 11 14 35 15 36 37 38 39 14 15 16 40 41 17 18 19 42 20 43 21 44 21 45 22 1.9284 1.2314 1.5455 1.5445 1.1103 1.1104 1.5455 1.1102 1.11 1.556 1.1087 1.1088 1.5459 1.1103 1.1103 1.5191 1.1076 1.1079 1.544 1.1092 1.1093 1.4195 1.4194 1.4082 1.0969 1.4088 1.0969 1.1065 1.1065 1.1056 1.423 1.4231 1.4867 1.0958 1.0958 1.4265 1.425 1.4024 1.0949 1.4047 1.0947 1.4265 1.0949 1.4197 1.0934 1.4755 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 23 3 3 3 6 6 27 3 3 3 7 7 25 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 12 12 33 7 7 10 9 9 14 9 9 15 8 8 8 37 37 38 14 14 15 10 10 13 11 11 13 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 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 5 23 24 23 24 24 6 27 28 27 28 28 7 25 26 25 26 26 8 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 10 11 11 14 35 35 15 36 36 37 38 39 38 39 39 15 16 16 13 40 40 13 41 41 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 22 22 2 21 21 113.126 109.3569 109.2398 109.4302 109.2255 106.2292 113.27 109.2303 109.3534 109.222 109.2938 106.2293 112.7284 109.8091 109.6184 109.1377 109.035 106.3045 113.3041 109.4054 109.289 109.2007 109.1679 106.2296 112.5285 108.6328 108.4479 110.1583 109.9943 106.9003 112.9791 109.1799 109.135 109.5334 109.5408 106.2487 120.9417 121.2816 117.7433 121.2603 119.2643 119.4752 121.242 119.2765 119.4765 110.9823 111.0016 111.5288 107.5991 107.7813 107.7761 117.7383 121.0858 121.1755 121.011 119.261 119.6998 121.0043 119.2533 119.6982 121.1107 121.1107 117.7785 121.2221 119.6084 119.1412 121.459 119.4998 119.0122 120.3311 120.6775 118.9884 120.1872 120.4371 119.3724 119.0219 117.0363 123.9418 117.7423 114.1154 128.1422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 6 33 33 33 34 34 34 7 7 11 11 7 7 10 10 9 9 35 35 9 9 36 36 15 15 16 16 14 14 16 16 14 14 15 15 13 13 18 18 13 13 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 20 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 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 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 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 21 21 21 21 22 22 22 6 27 28 6 27 28 6 27 28 7 25 26 7 25 26 7 25 26 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 14 35 14 35 15 36 15 36 13 40 13 40 13 41 13 41 10 40 10 40 11 41 11 41 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 22 20 22 19 22 19 22 1 2 1 -178.9627 -56.9859 58.8789 58.7996 -179.2236 -63.3588 -57.0723 64.9045 -179.2307 179.329 -58.7545 57.6804 -58.4742 63.4423 179.8772 57.4306 179.3471 -64.218 179.5991 -58.301 57.6261 57.6177 179.7176 -64.3553 -58.2093 63.8906 179.8177 -178.5127 59.2396 -56.6018 59.1925 -63.0552 -178.8967 -56.5342 -178.7819 65.3766 -179.6803 58.1775 -57.5611 58.1057 -64.0364 -179.7751 -57.6398 -179.7819 64.4794 87.4553 -90.3937 -151.1628 30.9882 -33.5746 148.5764 59.7363 -59.874 179.9279 -178.3199 62.0698 -58.1284 -62.155 178.2347 58.0366 -177.9473 1.8703 -0.0244 179.7932 177.6946 -3.1244 -0.2209 178.9601 0.2349 178.297 -179.5823 -1.5203 0.2607 177.8353 -178.9188 -1.3441 -0.1954 -178.2491 -179.9806 1.9657 -0.0487 -177.6127 179.7363 2.1723 30.2909 -149.6279 -149.4869 30.5944 -179.8275 2.1248 0.0938 -177.9539 179.9391 1.9167 0.0178 -178.0046 -0.1079 -179.4665 177.9487 -1.4098 -0.1146 -179.4434 177.9171 -1.4116 0.0097 -179.9728 179.379 -0.6035 0.1002 -179.9187 179.4361 -0.5828 -179.9262 0.037 0.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.66639999999984 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626007 0.000000 13.131446 12.901445 0.000000 13.837830 13.746926 1.530262 0.000000 11.605427 11.404851 1.531941 2.527126 0.000000 15.345973 15.224176 2.526232 1.529480 3.887351 0.000000 10.997958 10.633863 2.556050 3.906564 1.532933 5.081697 0.000000 16.150695 16.147615 3.885234 2.525074 5.051740 1.528390 6.396213 0.000000 9.506619 9.135249 3.910219 5.074976 2.548046 6.397517 1.507935 7.599768 0.000000 9.093224 8.410560 4.690935 5.773769 3.363356 7.105317 2.499982 8.262157 1.386715 0.000000 8.737825 8.678284 4.730878 5.792220 3.363463 7.135113 2.500091 8.268014 1.386639 2.416013 0.000000 17.635685 17.594798 5.046211 3.878139 6.367690 2.519985 7.601430 1.520376 8.899772 9.570544 9.594907 0.000000 6.783174 6.390618 6.577640 7.544946 5.097360 8.976522 4.281132 10.030274 2.773197 2.415996 2.416013 11.422671 0.000000 7.768332 7.019942 6.004475 6.999440 4.592696 8.390850 3.781857 9.475940 2.401757 1.394978 2.789773 10.833363 1.394775 0.000000 7.349349 7.338703 6.035643 7.014635 4.592716 8.416038 3.781781 9.481028 2.401584 2.789711 1.394815 10.854851 1.394907 2.415933 0.000000 5.382553 4.971085 7.998127 8.905069 6.500826 10.362231 5.728061 11.361171 4.220126 3.739667 3.739788 12.780499 1.446930 2.461015 2.461354 0.000000 5.231971 4.153983 8.854672 9.814420 7.399410 11.243384 6.537744 12.278825 5.063491 4.282380 4.836606 13.673856 2.461090 2.909616 3.677000 1.394624 0.000000 4.478063 4.746732 8.683290 9.473637 7.167118 10.957845 6.538191 11.862931 5.063834 4.836811 4.282792 13.315015 2.461115 3.676883 2.910073 1.394915 2.415848 0.000000 4.105486 2.759889 10.211427 11.126484 8.737929 12.575941 7.912853 13.569098 6.426759 5.665964 6.095730 14.985366 3.739592 4.282348 4.836758 2.415760 1.394907 2.789522 0.000000 3.087945 3.590752 10.063195 10.827109 8.542139 12.321346 7.913227 13.193973 6.427042 6.095850 5.666358 14.658694 3.739654 4.836576 4.282831 2.416016 2.789705 1.394877 2.415806 0.000000 2.817168 2.331590 10.756629 11.586664 9.244475 13.071178 8.517765 13.992016 7.009830 6.443125 6.443289 15.443868 4.236633 5.079587 5.079959 2.789704 2.416071 2.415912 1.394836 1.394774 0.000000 1.772820 1.248845 12.200257 13.002585 10.684190 14.495467 9.972078 15.385617 8.464143 7.876307 7.876597 16.848445 5.690946 6.501314 6.501830 4.244017 3.746782 3.746657 2.467648 2.467595 1.454313 0.000000 13.452714 13.304987 1.096717 2.161734 2.159463 2.746627 2.777888 4.162163 4.204192 5.192781 4.824733 5.157010 6.918265 6.490481 6.199841 8.349872 9.261128 8.980469 10.618332 10.374459 11.121152 12.569091 0.000000 13.555571 13.118346 1.096528 2.162672 2.162009 2.767024 2.798663 4.190612 4.187600 4.738487 5.223037 5.178994 6.874065 6.113778 6.496425 8.298491 9.011118 9.125240 10.389594 10.488739 11.061230 12.506177 1.765572 0.000000 11.269573 11.316811 2.161326 2.738168 1.097475 4.156861 2.159421 5.139788 2.804037 3.800923 3.172822 6.522876 5.061533 4.832717 4.356023 6.402586 7.455815 6.864570 8.735991 8.237185 9.080148 10.499143 2.516246 3.066691 0.000000 11.392103 11.093872 2.156463 2.752420 1.097651 4.178013 2.162047 5.178123 2.761928 3.140086 3.736605 6.551613 4.993156 4.305882 4.758410 6.329987 7.136372 7.050347 8.451496 8.379023 9.003792 10.421702 3.061743 2.498317 1.757784 0.000000 13.668867 13.499223 2.161491 1.096736 2.764893 2.161145 4.201612 2.764505 5.194689 5.655548 6.025706 4.166932 7.484396 6.823840 7.133621 8.790598 9.626803 9.395232 10.912150 10.708452 11.404961 12.797133 3.067370 2.502742 3.073074 2.535053 0.000000 13.535858 13.651757 2.160148 1.096864 2.743718 2.159092 4.173527 2.742088 5.187219 6.019887 5.660690 4.165193 7.498656 7.138964 6.838805 8.811390 9.834782 9.225013 11.102682 10.566372 11.433838 12.828895 2.513950 3.067036 2.496532 3.069091 1.765133 0.000000 15.608678 15.553340 2.744781 2.161377 4.163788 1.096863 5.183033 2.158077 6.567361 7.432231 7.184081 2.759252 9.215065 8.731215 8.520902 10.622141 11.551688 11.181649 12.894078 12.563653 13.358883 14.793396 2.508063 3.084066 4.342643 4.699873 3.067287 2.514913 0.000000 15.728731 15.427698 2.763130 2.159074 4.189047 1.096831 5.224662 2.160322 6.588381 7.154629 7.488064 2.741278 9.214362 8.487603 8.770421 10.614403 11.386171 11.329253 12.740276 12.689451 13.341801 14.772777 3.084388 2.550419 4.703305 4.376282 2.498865 3.064257 1.764786 0.000000 11.341988 11.090724 2.804383 4.208038 2.163549 5.216544 1.098036 6.584178 2.138899 3.339053 2.634917 7.696504 4.758605 4.496166 4.000952 6.178814 7.053883 6.890577 8.404884 8.268295 8.941277 10.387217 2.577177 3.157759 2.498425 3.068298 4.744189 4.369245 5.083918 5.431281 0.000000 11.536574 10.935423 2.758659 4.191675 2.163471 5.190359 1.098036 6.581392 2.135059 2.628391 3.336943 7.677844 4.753579 3.994893 4.492687 6.173579 6.785102 7.145269 8.179618 8.480765 8.935857 10.381679 3.054530 2.551123 3.065982 2.538504 4.403777 4.704413 5.339261 5.100210 1.745291 0.000000 15.910733 16.084933 4.179333 2.769210 5.174827 2.162529 6.568483 1.096249 7.684773 8.449609 8.184292 2.147111 10.009402 9.594887 9.362091 11.303220 12.311065 11.681000 13.566493 12.997468 13.882942 15.257025 4.351410 4.726154 5.027236 5.371807 3.118848 2.531466 2.499178 3.067839 6.687966 6.924178 0.000000 15.999203 15.936394 4.180453 2.748967 5.176476 2.162559 6.587172 1.096189 7.684087 8.186566 8.432389 2.145366 9.985226 9.351377 9.567315 11.270865 12.131726 11.795385 13.395070 13.091272 13.839418 15.209226 4.701953 4.390901 5.319673 5.067917 2.533851 3.054188 3.066325 2.517967 6.945014 6.731107 1.764893 0.000000 9.895940 9.021928 4.544973 5.604507 3.427422 6.844129 2.715295 8.006592 2.158544 1.086371 3.403844 9.255740 3.397040 2.149079 3.876026 4.608198 4.936398 5.775669 6.294782 6.972440 7.193613 8.592160 5.175992 4.363091 4.113582 3.016901 5.371499 6.032086 7.264882 6.741874 3.679678 2.450454 8.326217 7.855755 0.000000 9.308821 9.462438 4.622184 5.645020 3.433106 6.904568 2.715423 8.024398 2.158444 3.403853 1.086386 9.306628 3.397115 3.876122 2.148978 4.608435 5.775995 4.936431 6.972805 6.294942 7.193942 8.592702 4.498801 5.259719 3.027389 4.058065 6.054115 5.384758 6.809616 7.363285 2.454676 3.677544 7.847567 8.314154 4.307104 0.000000 17.988095 17.790714 5.202031 4.192425 6.584394 2.782492 7.730169 2.168678 9.066979 9.633125 9.889334 1.094617 11.635120 10.932373 11.158727 13.008738 13.814197 13.643934 15.145011 14.989897 15.694082 17.107133 5.383095 5.101241 6.910002 6.702273 4.368247 4.720390 3.128034 2.550973 7.879884 7.650876 3.065826 2.501100 9.205341 9.682725 0.000000 17.910331 17.925680 5.200682 4.205850 6.583234 2.781380 7.713975 2.168475 9.067751 9.859155 9.677832 1.094658 11.656629 11.143039 10.982878 13.037739 13.973546 13.545638 15.298520 14.908710 15.733722 17.151003 5.077173 5.393239 6.686707 6.936616 4.734056 4.398995 2.569115 3.096035 7.652580 7.821711 2.504100 3.064464 9.612301 9.283196 1.774675 0.000000 18.236104 18.269053 5.971422 4.678208 7.203305 3.470653 8.512902 2.159134 9.750598 10.398091 10.408627 1.094476 12.186723 11.618017 11.627428 13.509776 14.423398 13.988115 15.707115 15.308412 16.120495 17.503297 6.129825 6.155993 7.276707 7.313585 4.839892 4.829266 3.759210 3.747716 8.642763 8.636468 2.473473 2.472698 10.092263 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0.93967 0.90035 0.78366 0.12662 0.12583 0.20132 1.17436 0.81391 0.75294 0.55981 0.93082 0.91518 0.77955 0.07624 0.16135 0.19190 1.17427 0.81392 0.75815 0.36315 0.88530 0.91678 0.84886 -0.18302 -0.15049 0.12026 1.17463 0.81372 0.78536 0.60455 0.91902 0.80191 0.75330 0.12295 0.09402 0.17966 0.51923 0.28047 0.51932 0.27842 0.51880 0.26729 0.51865 0.26585 0.51917 0.27922 0.51911 0.28156 0.51909 0.28493 0.51905 0.28529 0.51795 0.27051 0.51795 0.27233 0.51957 0.27864 0.51961 0.27883 0.52055 0.23235 0.52062 0.23272 0.51572 0.27239 0.51573 0.27267 0.51626 0.26548 0.52105 0.23604 0.52113 0.23618 0.51940 0.22797 0.51991 0.22990 0.51398 0.20723 0.51610 0.22563 6.2394 -0.1854 1.0005 6.3218 -184.5040 -134.7859 -135.6149 -1.1210 -5.9818 6.6709 -32.8691 16.8490 16.0201 -1.1210 -5.9818 6.6709 454.4847 -49.1601 5.1551 -1.7419 -19.1461 59.6965 20.6472 -14.6706 -5.5372 -4.3018 -29086.2568 -1105.8090 -589.7788 259.2940 -404.6865 245.9666 17.7775 79.8317 -2.6363 -4284.0320 -4253.0693 -278.1780 28.9102 18.7906 76.4317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.66639999999984 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728649 0.000000 13.306666 13.209954 0.000000 14.014123 14.048069 1.545540 0.000000 11.768694 11.686826 1.544487 2.578603 0.000000 15.546792 15.553109 2.581590 1.545504 3.962128 0.000000 11.226066 10.975818 2.581394 3.966946 1.555996 5.162796 0.000000 16.362913 16.474551 3.965256 2.582402 5.160882 1.545907 6.511583 0.000000 9.728960 9.464253 3.933661 5.135630 2.557362 6.479515 1.519108 7.717519 0.000000 9.271725 8.687502 4.752321 5.845406 3.389337 7.202694 2.557405 8.373446 1.419542 0.000000 8.900186 8.950390 4.795444 5.903299 3.420072 7.272337 2.561587 8.452193 1.419430 2.430193 0.000000 17.878078 17.957599 5.157893 3.960926 6.502584 2.576338 7.738915 1.544022 9.040816 9.714459 9.801051 0.000000 6.907543 6.614493 6.673655 7.657232 5.169420 9.117220 4.396574 10.193009 2.877995 2.464324 2.464766 11.616626 0.000000 7.938229 7.283497 6.067737 7.069047 4.623305 8.486860 3.856721 9.583000 2.464298 1.408193 2.811542 10.974103 1.423040 0.000000 7.498591 7.595650 6.100771 7.115355 4.644651 8.544796 3.859815 9.650081 2.464474 2.811386 1.408763 11.049353 1.423072 2.436240 0.000000 5.474005 5.154161 8.127051 9.044511 6.606533 10.530028 5.883191 11.546235 4.364658 3.828149 3.829396 12.997973 1.486666 2.533744 2.534891 0.000000 5.317226 4.301606 9.031692 9.990865 7.544609 11.449587 6.734348 12.489930 5.244690 4.412823 4.959805 13.921134 2.537035 3.026373 3.781555 1.426486 0.000000 4.508433 4.883425 8.837320 9.643748 7.307298 11.154785 6.728568 12.084486 5.246020 4.959106 4.416101 13.566153 2.535781 3.779882 3.028708 1.425035 2.441388 0.000000 4.202845 2.900235 10.391489 11.304344 8.888496 12.782444 8.117435 13.778857 6.617363 5.803782 6.232001 15.230862 3.827149 4.406823 4.958536 2.464869 1.402410 2.818252 0.000000 3.111070 3.712050 10.225331 11.000604 8.690284 12.521006 8.115579 13.413988 6.621525 6.234415 5.809607 14.908776 3.830008 4.960520 4.411918 2.468417 2.823652 1.404653 2.452654 0.000000 2.867205 2.436730 10.949407 11.782035 9.415647 13.293870 8.745351 14.224517 7.226903 6.605356 6.606258 15.709623 4.348908 5.228261 5.228731 2.862246 2.454027 2.448270 1.426515 1.419693 0.000000 1.928376 1.231355 12.414280 13.221053 10.878242 14.739272 10.218676 15.640051 8.700142 8.046268 8.070725 17.134741 5.822388 6.655666 6.684668 4.335922 3.774207 3.827099 2.475000 2.555761 1.475515 0.000000 13.630693 13.631099 1.110258 2.181485 2.181510 2.818389 2.812436 4.261045 4.232292 5.271774 4.886142 5.286878 7.024927 6.571801 6.265514 8.490345 9.457479 9.138831 10.817595 10.541755 11.326446 12.799252 0.000000 13.770963 13.461945 1.110364 2.180046 2.178937 2.803063 2.800988 4.245998 4.208037 4.816643 5.282912 5.264520 6.989665 6.200357 6.569682 8.452072 9.215589 9.304757 10.599214 10.680236 11.285047 12.745754 1.776137 0.000000 11.369850 11.540461 2.185258 2.820843 1.108728 4.267223 2.186680 5.299230 2.796099 3.791524 3.205652 6.704912 5.085466 4.819175 4.369980 6.456466 7.547723 6.952834 8.832938 8.331248 9.195925 10.646155 2.539649 3.098321 0.000000 11.545586 11.350043 2.182839 2.809479 1.108780 4.247725 2.185380 5.275139 2.773764 3.142778 3.794525 6.676175 5.048440 4.311872 4.806980 6.416896 7.253939 7.178561 8.575022 8.514509 9.154583 10.591158 3.098448 2.539055 1.774520 0.000000 13.817492 13.760301 2.179774 1.110163 2.798771 2.179634 4.247486 2.807827 5.239271 5.698725 6.119566 4.245992 7.567367 6.861470 7.213521 8.897965 9.764889 9.536934 11.051014 10.852604 11.565265 12.976637 3.096211 2.539832 3.132961 2.572032 0.000000 13.701669 13.948356 2.181276 1.110039 2.815501 2.180472 4.266261 2.813540 5.274935 6.104995 5.798578 4.253527 7.620495 7.217862 6.957716 8.955918 10.014195 9.398088 11.282090 10.739691 11.628388 13.052201 2.532793 3.096249 2.602722 3.142514 1.775802 0.000000 15.839452 15.925913 2.815226 2.182092 4.260125 1.110272 5.291738 2.179792 6.676210 7.565953 7.345112 2.804354 9.390080 8.865620 8.676406 10.826006 11.800989 11.408975 13.144174 12.794754 13.619772 15.078788 2.595979 3.128707 4.469792 4.791169 3.096591 2.536201 0.000000 15.935760 15.756774 2.808118 2.180598 4.243923 1.110292 5.269912 2.179380 6.641983 7.236217 7.595440 2.800182 9.341736 8.572479 8.877550 10.773104 11.584900 11.519164 12.941314 12.885359 13.561287 15.008915 3.141860 2.571498 4.794055 4.433652 2.536622 3.096095 1.776095 0.000000 11.594742 11.469249 2.807974 4.250892 2.179292 5.284942 1.107644 6.693759 2.166629 3.420833 2.710781 7.825921 4.901578 4.600960 4.100285 6.363921 7.286614 7.105709 8.646949 8.497043 9.201446 10.671654 2.582975 3.129828 2.524022 3.091889 4.778369 4.447632 5.178814 5.458488 0.000000 11.802962 11.312208 2.784269 4.226952 2.177029 5.245317 1.107859 6.654568 2.164703 2.712817 3.413759 7.776872 4.896540 4.098180 4.594413 6.358007 7.015108 7.361460 8.417099 8.712035 9.195149 10.651984 3.109921 2.544648 3.091269 2.535716 4.418536 4.773741 5.432796 5.115975 1.779800 0.000000 16.099439 16.392871 4.254747 2.811282 5.285260 2.178745 6.700333 1.109225 7.813488 8.559259 8.382174 2.181667 10.168416 9.696084 9.537412 11.480062 12.511669 11.892541 13.763753 13.204097 14.100747 15.500853 4.452250 4.782376 5.188667 5.461797 3.131740 2.586109 2.532370 3.093527 6.822518 7.016553 0.000000 16.187417 16.222278 4.246665 2.805768 5.267400 2.178196 6.679009 1.109272 7.779362 8.264236 8.597092 2.181796 10.117999 9.423359 9.715048 11.424136 12.302232 11.991866 13.564135 13.285362 14.037890 15.426423 4.788542 4.435747 5.464953 5.145707 2.573820 3.131688 3.093440 2.534264 7.033553 6.770910 1.774664 0.000000 10.086205 9.304351 4.606745 5.664568 3.446365 6.927903 2.758850 8.092776 2.177298 1.096899 3.426981 9.377355 3.452077 2.169394 3.908250 4.701825 5.071385 5.902714 6.437325 7.116862 7.361015 8.760301 5.261706 4.445602 4.105440 3.003364 5.400437 6.104260 7.388462 6.812511 3.749609 2.516117 8.408743 7.902934 0.000000 9.471485 9.737435 4.693094 5.781860 3.509382 7.065918 2.766453 8.249264 2.177320 3.427014 1.096888 9.547074 3.452440 3.908302 2.169910 4.703365 5.902575 5.077241 7.113948 6.445111 7.362153 8.799942 4.554193 5.311628 3.102448 4.144437 6.179964 5.559095 6.987325 7.485225 2.504338 3.738589 8.097405 8.525692 4.337622 0.000000 18.245116 18.163529 5.312892 4.281855 6.713056 2.842796 7.848629 2.198137 9.193796 9.773535 10.078306 1.106478 11.826441 11.073211 11.342415 13.227262 14.064314 13.897549 15.395220 15.245485 15.966358 17.396351 5.505922 5.184818 7.084517 6.827926 4.467370 4.815896 3.167113 2.613356 7.983478 7.729127 3.108123 2.548167 9.326217 9.897018 0.000000 18.167065 18.317542 5.320353 4.286190 6.727969 2.844161 7.867854 2.198372 9.223718 10.026567 9.895265 1.106466 11.870567 11.308363 11.190419 13.276533 14.249671 13.811960 15.573093 15.174802 16.022550 17.463322 5.215341 5.487181 6.872991 7.071339 4.813011 4.478665 2.619385 3.162826 7.798076 7.947563 2.547755 3.108374 9.761964 9.529060 1.785748 0.000000 18.484409 18.629011 6.097891 4.780495 7.357093 3.539730 8.670260 2.204336 9.912048 10.550623 10.641128 1.105557 12.393305 11.765444 11.844884 13.736982 14.672952 14.253250 15.953657 15.569960 16.391170 17.794835 6.276103 6.254666 7.483895 7.453724 4.933487 4.942456 3.820602 3.816820 8.795845 8.747871 2.529891 2.529449 10.216621 10.394317 1.787089 1.787020 0.000000 7.823663 6.858878 6.799856 7.732957 5.406677 9.130597 4.722314 10.176592 3.448212 2.166165 3.906968 11.561064 2.184262 1.095796 3.434686 2.752635 2.748089 4.078032 4.038105 5.045885 5.043528 6.378174 7.401487 6.825749 5.687777 4.927492 7.398310 7.951375 9.597834 9.139595 5.547355 4.794742 10.346278 9.917277 2.483661 5.003818 11.599603 11.971397 12.324827 0.000000 7.014947 7.433810 6.867862 7.834608 5.458046 9.249139 4.727361 10.318984 3.448274 3.906634 2.166614 11.714867 2.184295 3.434555 1.095823 2.754545 4.079894 2.754126 5.044424 4.045736 5.044542 6.431773 6.921181 7.425952 5.026193 5.711124 8.003935 7.558309 9.302617 9.663095 4.788624 5.533556 10.113847 10.440541 5.003517 2.484102 12.077744 11.795410 12.490554 4.349795 0.000000 6.302056 4.954470 8.787793 9.811668 7.364926 11.217807 6.467419 12.309559 5.056613 4.045820 5.040087 13.696703 2.754639 2.749291 4.077083 2.185606 1.094864 3.437980 2.158911 3.918097 3.440623 4.633456 9.249506 8.842447 7.528719 7.035211 9.559091 9.955980 11.594914 11.250310 7.075839 6.579423 12.427854 12.101538 4.528117 6.047975 13.755740 14.046164 14.480790 2.239318 4.586992 0.000000 5.056218 5.837390 8.415951 9.151249 6.911333 10.656970 6.454829 11.541479 5.057641 5.039284 4.048543 13.024321 2.751180 4.074736 2.749859 2.183012 3.437376 1.094730 3.912574 2.159410 3.433683 4.710738 8.654877 8.995895 6.412043 6.873133 9.112447 8.799377 10.860716 11.111780 6.747134 7.220684 11.267679 11.503326 6.049389 4.535330 13.428673 13.226632 13.687830 4.585748 2.245659 4.350114 0.000000 4.561040 2.574757 11.140636 12.076878 9.666301 13.531955 8.852051 14.542909 7.384403 6.453234 7.122225 15.976727 4.710797 5.080323 5.909209 3.458982 2.175389 3.913040 1.094878 3.440461 2.178890 2.651937 11.599224 11.264790 9.695958 9.304570 11.781234 12.122230 13.924570 13.623523 9.415027 9.044170 14.583716 14.290704 6.961590 8.038840 16.085149 16.348274 16.707668 4.536994 6.057655 2.494333 5.007359 0.000000 2.595271 4.024175 10.853783 11.556488 9.330441 13.079158 8.840461 13.911606 7.382858 7.119690 6.453011 15.415525 4.708093 5.906570 5.079188 3.458381 3.917020 2.173635 3.442840 1.093405 2.175734 2.793069 11.130818 11.388424 8.863568 9.192628 11.435525 11.202890 13.324320 13.516549 9.163481 9.517404 13.622550 13.803894 8.037840 6.964053 15.816747 15.658211 16.039275 6.056082 4.539024 5.011478 2.489655 4.341398 0.000000 0.8803453 0.0508645 0.0498285 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= 236 236 236 237 238 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 11906 LenP2D= 36817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 235 235 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1309.45588504900 -1309.18140516655 0.274479882454 -1309.68375782225 -0.502352655697 -1309.92386146521 -0.240103642966 -1309.96623459445 -0.042373129234 -1309.97314463818 -0.006910043739 -1309.97500604133 -0.001861403145 -1309.97520156852 -0.000195527196 -1309.97523322939 -0.000031660865 -1309.97534396942 -0.000110740027 -1309.97533589832 0.000008071099 -1309.97534475171 -0.000008853395 -1309.97534497171 -0.000000220002 -1309.97534504616 -0.000000074451 -1309.97534505089 -0.000000004729 -1309.97534505121 -0.000000000317 -1309.97534505125 -0.000000000041 -1309.97534505123 0.000000000020 -1309.97534505 18 1.305612250142e+03 -6.347128336285e+03 2.091947259367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45475123e+00 -7.29611263e-02 3.93625994e-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 44 45 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010827164 0.031993718 0.013596180 -0.012161120 0.005818456 0.000194238 -0.007139393 0.006675099 -0.002606214 0.002761712 -0.008821826 0.005636864 0.000691234 -0.002441658 0.000418046 -0.004110841 0.008699811 -0.005153352 -0.000324083 -0.005824115 0.003100337 0.002969683 -0.004651045 0.002035053 0.036348656 -0.007532921 0.005707602 -0.010558454 -0.003764469 -0.011881486 -0.010729878 0.009385999 0.008189104 0.005380860 0.003855818 -0.001982086 -0.006955197 0.001317057 -0.000787392 0.011001177 -0.010111013 -0.011666292 0.010654732 0.007202124 0.013716647 0.010435603 -0.000686596 0.002178084 -0.018664270 -0.008007513 -0.008163078 -0.012633515 0.013854231 0.004173877 0.005950904 -0.018463287 -0.008301147 0.015729080 0.010325049 0.009036788 -0.008068805 0.024839669 0.010491468 -0.004840507 -0.054306491 -0.028078197 0.002581949 -0.001446242 0.007608816 0.001849551 -0.007417899 -0.002649159 -0.001584754 0.006659904 0.002590689 -0.002474704 0.000725333 -0.006815595 -0.001858310 0.001298618 -0.007460803 -0.001783162 0.007136126 0.002589067 0.001950706 -0.001354882 0.007512714 0.002226745 -0.007073870 -0.002844727 0.002831615 0.001583005 0.006424910 0.003064179 -0.005253184 -0.004257666 -0.003187815 0.006837720 0.002704007 -0.003569227 0.001532431 -0.007169790 0.004863738 -0.003534346 -0.002886429 0.004680460 0.000874953 0.004709934 0.002475474 -0.006369044 -0.002787958 0.002857814 -0.001224981 0.006733835 0.006812210 0.004054649 -0.002369720 -0.007029903 0.000110244 -0.003138019 -0.007244201 0.002180357 0.001522163 0.005613909 -0.003022674 0.000152633 0.006580568 0.000679331 0.001324579 -0.007014545 -0.000010760 -0.001317005 -0.007552709 0.003679112 -0.000031518 0.054306491 0.009585233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.00001452067 -1310.00003061772 -0.000016097050 -1310.00003043858 0.000000179137 -1310.00003072873 -0.000000290145 -1310.00003073692 -0.000000008190 -1310.00003074250 -0.000000005580 -1310.00003074296 -0.000000000457 -1310.00003074296 -0.000000000002 -1310.00003074302 -0.000000000059 -1310.00003074 9 1.304133056199e+03 -6.283247616434e+03 2.060815976608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688225 -18.800449 -10.044498 -9.949544 -9.946955 -9.935430 -9.934165 -9.932688 -9.929179 -9.928409 -9.928254 -9.921307 -9.921290 -9.917543 -9.917459 -9.907547 -9.900391 -9.895153 -9.891673 -9.890562 -9.889427 -9.881472 -9.167010 -6.991326 -6.980533 -6.979159 -1.004456 -0.813791 -0.793124 -0.754444 -0.740726 -0.727955 -0.710109 -0.702715 -0.688608 -0.686589 -0.656065 -0.619234 -0.593295 -0.581642 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0.332685 0.337398 0.341663 0.344626 0.348541 0.355533 0.359962 0.361721 0.363439 0.365570 0.368451 0.381457 0.387492 0.391552 0.399226 0.402832 0.406891 0.410929 0.416463 0.421249 0.427184 0.431843 0.438459 0.445442 0.447005 0.459243 0.465418 0.476000 0.479866 0.487065 0.497105 0.505521 0.512418 0.527659 0.529031 0.542779 0.548677 0.569279 0.590038 0.593006 0.601176 0.610334 0.626152 0.635343 0.645076 0.667903 0.672980 0.675991 0.683722 0.695261 0.702680 0.747020 0.752051 0.766038 0.771794 0.784807 0.795551 0.826676 0.838223 0.842095 0.865325 0.881304 0.898373 0.919218 0.926968 0.935422 0.947647 0.965054 0.976864 0.978351 0.992841 0.996236 1.009364 1.017066 1.032764 1.035292 1.044555 1.058868 1.060703 1.069866 1.082762 1.095765 1.102175 1.122681 1.146870 1.157698 1.161520 1.176881 1.182617 1.201051 1.204950 1.210287 1.228932 1.238883 1.276879 1.322725 1.359978 1.377436 1.406154 1.447212 1.460240 1.524210 1.641447 5.888812 5.930393 5.942837 8.794087 22.263428 22.406694 22.471147 22.496557 22.540164 22.549619 22.564610 22.566535 22.597114 22.619813 22.624566 22.650363 22.669990 22.674370 22.685134 22.698333 22.709831 22.714803 22.754959 22.784247 41.496366 217.686345 137.016892 29.116109 15.956411 15.954309 15.954341 15.954166 15.954103 15.954049 15.953912 15.953931 15.955413 15.953480 15.954893 15.954259 15.954487 15.956714 15.958086 15.958100 15.958146 15.958971 15.958275 15.957718 21.398305 20.481156 20.495960 20.497135 2.706717 1.505418 1.508568 2.188721 1.840778 1.625307 1.524751 1.640521 1.611536 1.562054 1.508700 1.528932 1.656049 1.415688 1.534056 1.500095 1.499478 1.285584 1.340796 1.226410 1.307762 1.448938 1.504423 1.199247 1.363667 1.228898 1.322797 1.164581 1.164739 1.364858 1.462606 1.849130 1.240632 1.192369 1.166470 1.049014 1.235874 1.180454 1.342935 1.178720 1.273150 1.273728 1.185170 1.429230 1.311031 1.190029 1.172177 1.053989 1.176472 1.016339 1.421688 2.119652 2.346636 1.530184 1.224805 2.561387 1.143367 1.339896 1.779306 1.368525 1.661772 1.405514 2.836648 1.755793 1.559233 1.121278 1.127037 1.018261 0.998948 1.060563 1.574294 1.044650 1.129975 1.478730 1.201564 1.225444 1.119782 1.298008 1.027876 1.247600 1.203258 1.298630 1.350751 1.238111 1.383266 1.095491 1.063073 1.277018 1.103063 1.237072 1.104656 1.173831 1.062384 1.171598 1.246566 1.292623 1.484387 1.215723 1.327698 1.326101 1.627576 1.339196 1.553017 1.403249 1.531673 1.824952 1.353501 1.238093 1.392575 1.301462 1.587004 1.294421 1.106135 1.825422 1.486738 1.369865 1.392850 1.564935 1.361666 1.650694 1.833185 1.665972 1.467274 1.709914 1.479369 1.764486 1.617779 1.899267 1.784380 1.936293 1.636991 1.680233 1.953572 1.928235 1.941396 2.027870 1.853117 1.959436 2.011145 2.047164 1.872208 2.016510 2.261746 2.118011 1.813930 2.002894 2.028873 1.900155 2.305625 2.484938 2.290296 2.510205 1.608551 1.982040 1.596051 2.109808 2.482681 2.612860 2.429244 3.135318 2.764153 3.424047 2.479848 2.002863 2.410972 2.669412 2.641261 1.964019 1.880786 2.234502 2.290347 2.280168 2.508841 2.556315 2.497518 2.496580 2.572249 2.463231 3.025212 2.731152 2.868225 3.007911 2.929403 2.914666 3.064431 2.961691 3.051499 2.670729 3.012195 3.059232 2.952315 3.086603 3.115531 2.913968 3.022475 3.043789 2.958379 2.588829 3.024338 2.575869 2.621759 3.582493 2.726501 2.541375 2.571555 2.546218 2.633310 2.588415 2.626443 2.812228 2.783021 2.747531 2.690985 2.827430 2.715385 2.832335 2.781464 2.776139 2.920534 2.889489 2.846774 5.109454 16.521307 16.572999 16.518566 34.828828 57.411385 57.408923 57.407154 57.413954 57.413114 57.407963 57.407642 57.414592 57.410855 57.402624 57.395547 57.392725 57.378898 57.375717 57.375419 57.397869 57.399625 57.399011 57.383477 57.379346 105.844376 561.878419 1.304133056199D+03 PT3238.900S 2017-06-21T12:22:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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0.64508 0.66790 0.67298 0.67599 0.68372 0.69526 0.70268 0.74702 0.75205 0.76604 0.77179 0.78481 0.79555 0.82668 0.83822 0.84210 0.86532 0.88130 0.89837 0.91922 0.92697 0.93542 0.94765 0.96505 0.97686 0.97835 0.99284 0.99624 1.00936 1.01707 1.03276 1.03529 1.04455 1.05887 1.06070 1.06987 1.08276 1.09577 1.10217 1.12268 1.14687 1.15770 1.16152 1.17688 1.18262 1.20105 1.20495 1.21029 1.22893 1.23888 1.27688 1.32272 1.35998 1.37744 1.40615 1.44721 1.46024 1.52421 1.64145 5.88881 5.93039 5.94284 8.79409 22.26343 22.40669 22.47115 22.49656 22.54016 22.54962 22.56461 22.56654 22.59711 22.61981 22.62457 22.65036 22.66999 22.67437 22.68513 22.69833 22.70983 22.71480 22.75496 22.78425 41.49637 217.68634 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 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0.00606 0.06999 -0.05712 0.05041 -0.01540 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 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 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 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 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 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74385 1.22399 0.97487 1.01052 1.08798 0.92033 1.79973 1.78873 1.79850 0.22785 0.22907 0.22838 0.88083 0.73586 0.86019 0.94140 0.73272 0.93524 1.13258 0.85906 0.98637 0.84884 1.20139 1.12817 1.03149 0.30527 0.30737 0.31398 1.17431 0.81422 0.72367 0.61955 0.85847 0.88886 0.90505 0.05358 0.14613 0.17790 1.17431 0.81422 0.72374 0.61985 0.86287 0.88516 0.90351 0.05918 0.15156 0.18158 1.17433 0.81420 0.72600 0.61949 0.85856 0.88091 0.90596 0.06879 0.14520 0.19486 1.17432 0.81424 0.72505 0.61152 0.85963 0.88642 0.90328 0.05601 0.14486 0.17699 1.17426 0.81415 0.72075 0.69524 0.85900 0.89706 0.91954 0.07874 0.18086 0.23414 1.17431 0.81428 0.72450 0.60719 0.85624 0.88764 0.90511 0.04709 0.15818 0.18155 1.17444 0.81392 0.75876 0.40878 0.90317 0.79190 0.87048 -0.13046 0.05813 -0.15843 1.17438 0.81399 0.74976 0.56615 0.91485 0.81457 0.88469 0.11118 0.23699 0.15634 1.17439 0.81399 0.74986 0.56603 0.91258 0.80722 0.89376 0.10864 0.20507 0.19473 1.17426 0.81436 0.72494 0.68449 0.86922 0.91397 0.91577 0.14239 0.22550 0.23056 1.17434 0.81388 0.75214 0.45581 0.89392 0.82632 0.88681 -0.10305 0.11576 -0.15779 1.17438 0.81397 0.75027 0.56833 0.91883 0.79912 0.89393 0.09273 0.20545 0.17243 1.17438 0.81397 0.75034 0.56902 0.91835 0.80490 0.88824 0.10739 0.22841 0.13420 1.17442 0.81381 0.76034 0.45810 0.91048 0.88509 0.78498 -0.10428 -0.17741 0.13023 1.17436 0.81398 0.74974 0.57103 0.91399 0.90591 0.79921 0.06244 0.18161 0.21222 1.17436 0.81399 0.75018 0.56754 0.92176 0.89377 0.80371 0.10025 0.13082 0.23077 1.17441 0.81396 0.75468 0.57950 0.93036 0.88536 0.78496 0.13452 0.11771 0.20424 1.17441 0.81395 0.75493 0.56831 0.91785 0.90753 0.77553 0.05495 0.16310 0.18058 1.17434 0.81400 0.75476 0.40708 0.86455 0.90390 0.84704 -0.18662 -0.11181 0.11785 1.17479 0.81371 0.78731 0.61536 0.89842 0.76883 0.73388 0.11489 0.11251 0.16877 0.51359 0.29242 0.51354 0.29500 0.51378 0.27462 0.51384 0.27504 0.51348 0.29525 0.51355 0.29356 0.51351 0.29762 0.51349 0.29861 0.51295 0.27616 0.51275 0.27802 0.51414 0.29018 0.51412 0.29053 0.51578 0.24772 0.51577 0.24749 0.51092 0.27928 0.51092 0.27918 0.51130 0.27222 0.51676 0.24787 0.51668 0.24710 0.51547 0.23795 0.51562 0.23880 0.51097 0.21999 0.50915 0.22668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.120045 -0.114526 -0.361730 -0.375980 -0.388286 -0.352313 -0.573726 -0.356096 0.509317 -0.422908 -0.426276 -0.695457 0.341849 -0.389433 -0.389184 0.364237 -0.384501 -0.387173 -0.379690 -0.311130 0.414911 -0.188472 0.193987 0.191460 0.211600 0.211118 0.191267 0.192889 0.188876 0.187898 0.210886 0.209224 0.195680 0.195346 0.236499 0.236739 0.209807 0.209907 0.216474 0.235370 0.236215 0.246583 0.245578 0.269041 0.264171 0.00000 2.83527334e+00 -4.85139541e-01 3.11544772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2065 -1.2331 0.7919 7.3540 -191.4401 -137.7557 -135.9656 6.4039 -3.9143 6.8020 -36.3863 17.2981 19.0882 6.4039 -3.9143 6.8020 575.1604 -57.6529 7.0197 18.7998 -82.5847 48.0539 24.8233 -16.7009 -5.9847 -6.9040 -30565.3566 -1206.3115 -649.6175 821.0314 -367.2353 340.8446 36.1173 59.4073 14.7572 -4564.8586 -4426.8393 -304.9174 40.9962 10.4465 99.8791 0 -1310.0000307 5.013E-9 2.07E-5 -27.0523186,12.8607019,14.1916167,4.7611629,-2.9102089,5.0571561 C01 [X(C20H23Cl1O1)] 2.8352733 -0.4851395 0.3115448 @ 0.000003285 -0.000052508 -0.000014611 0.000016584 0.000008579 0.000031057 0.000000202 0.000014231 -0.000005503 0.000002400 -0.000010172 0.000009997 -0.000042178 -0.000044688 0.000010754 -0.000002394 0.000009880 -0.000008736 0.000056796 0.000024679 -0.000020493 0.000006067 -0.000006846 0.000004318 0.000044875 0.000003989 0.000046453 -0.000047019 0.000030919 -0.000030461 -0.000033011 -0.000021444 -0.000001909 0.000010658 0.000007121 -0.000004782 0.000021323 0.000007169 0.000004421 0.000040030 -0.000028560 -0.000023076 0.000007642 0.000006964 0.000021303 -0.000017518 -0.000023397 -0.000004182 -0.000006189 0.000002215 -0.000004049 -0.000047801 0.000027310 0.000000517 0.000001582 0.000003650 0.000005157 0.000080305 0.000021408 0.000040705 0.000018105 -0.000010985 0.000011980 -0.000102237 0.000046000 -0.000047190 0.000003019 -0.000005164 0.000005377 0.000004779 -0.000010048 -0.000004349 0.000003623 0.000008670 -0.000003303 0.000005189 0.000006813 -0.000009761 -0.000002611 0.000003100 -0.000009469 -0.000001557 0.000006493 0.000001368 0.000000739 -0.000003957 0.000007715 0.000003026 -0.000008722 -0.000001766 -0.000008146 0.000014812 0.000000722 -0.000006843 -0.000017373 0.000005310 -0.000003232 0.000007690 0.000001600 -0.000008222 0.000004675 -0.000007582 0.000004138 -0.000007086 -0.000008514 0.000003674 -0.000001180 0.000007260 -0.000001750 -0.000006112 -0.000002423 0.000000418 -0.000002718 0.000006277 -0.000000154 0.000002686 -0.000000489 -0.000013714 0.000001721 -0.000001696 -0.000005346 0.000001439 -0.000000637 0.000011811 -0.000002756 -0.000004172 0.000010098 -0.000000702 0.000003530 -0.000008198 0.000000443 -0.000002888 -0.000002248 -0.000008238 -0.000003778 291.66639999999984 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000094115 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H23ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.66639999999984 0 1 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23780.inp" -scrdir="/scratch/" chk=000094115-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 000094115 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000024 0.068218 0.025576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.117485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.2986197740 274 632 274 84 84 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.66639999999984 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728648 0.000000 13.306666 13.209954 0.000000 14.014122 14.048068 1.545540 0.000000 11.768693 11.686826 1.544488 2.578603 0.000000 15.546792 15.553108 2.581590 1.545504 3.962127 0.000000 11.226066 10.975817 2.581395 3.966946 1.555996 5.162796 0.000000 16.362913 16.474552 3.965256 2.582403 5.160883 1.545908 6.511584 0.000000 9.728959 9.464253 3.933661 5.135630 2.557362 6.479515 1.519107 7.717520 0.000000 9.271725 8.687502 4.752322 5.845406 3.389338 7.202694 2.557405 8.373447 1.419543 0.000000 8.900185 8.950390 4.795444 5.903299 3.420072 7.272337 2.561587 8.452193 1.419430 2.430194 0.000000 17.878077 17.957598 5.157892 3.960926 6.502584 2.576338 7.738915 1.544022 9.040816 9.714459 9.801051 0.000000 6.907542 6.614492 6.673656 7.657232 5.169420 9.117220 4.396574 10.193010 2.877995 2.464324 2.464766 11.616626 0.000000 7.938228 7.283497 6.067737 7.069047 4.623305 8.486860 3.856721 9.583000 2.464298 1.408193 2.811542 10.974104 1.423039 0.000000 7.498591 7.595650 6.100771 7.115354 4.644651 8.544795 3.859815 9.650081 2.464474 2.811386 1.408762 11.049353 1.423072 2.436239 0.000000 5.474004 5.154161 8.127052 9.044511 6.606533 10.530028 5.883191 11.546236 4.364659 3.828150 3.829396 12.997974 1.486666 2.533744 2.534890 0.000000 5.317226 4.301606 9.031692 9.990864 7.544608 11.449586 6.734347 12.489930 5.244690 4.412822 4.959805 13.921134 2.537034 3.026372 3.781554 1.426486 0.000000 4.508433 4.883424 8.837320 9.643748 7.307298 11.154785 6.728567 12.084486 5.246020 4.959106 4.416100 13.566153 2.535780 3.779881 3.028708 1.425034 2.441388 0.000000 4.202845 2.900234 10.391489 11.304344 8.888496 12.782444 8.117434 13.778857 6.617363 5.803782 6.232001 15.230862 3.827149 4.406823 4.958536 2.464869 1.402411 2.818251 0.000000 3.111069 3.712050 10.225331 11.000603 8.690283 12.521005 8.115578 13.413988 6.621525 6.234414 5.809606 14.908775 3.830008 4.960519 4.411918 2.468417 2.823652 1.404653 2.452654 0.000000 2.867205 2.436730 10.949407 11.782034 9.415646 13.293869 8.745350 14.224517 7.226903 6.605355 6.606258 15.709623 4.348908 5.228260 5.228730 2.862245 2.454027 2.448269 1.426515 1.419692 0.000000 1.928376 1.231354 12.414280 13.221053 10.878242 14.739272 10.218676 15.640051 8.700143 8.046268 8.070724 17.134741 5.822388 6.655666 6.684668 4.335922 3.774208 3.827099 2.475000 2.555761 1.475516 0.000000 13.630692 13.631098 1.110257 2.181484 2.181510 2.818388 2.812436 4.261045 4.232292 5.271775 4.886143 5.286878 7.024927 6.571802 6.265514 8.490345 9.457479 9.138831 10.817595 10.541755 11.326445 12.799252 0.000000 13.770963 13.461945 1.110364 2.180045 2.178937 2.803062 2.800988 4.245998 4.208037 4.816643 5.282913 5.264520 6.989665 6.200357 6.569682 8.452073 9.215588 9.304757 10.599214 10.680235 11.285047 12.745754 1.776136 0.000000 11.369849 11.540460 2.185258 2.820842 1.108729 4.267222 2.186679 5.299230 2.796100 3.791524 3.205652 6.704912 5.085466 4.819176 4.369980 6.456466 7.547722 6.952834 8.832938 8.331248 9.195925 10.646155 2.539650 3.098321 0.000000 11.545586 11.350044 2.182840 2.809479 1.108780 4.247724 2.185380 5.275139 2.773764 3.142778 3.794526 6.676175 5.048441 4.311873 4.806980 6.416896 7.253939 7.178561 8.575023 8.514509 9.154583 10.591159 3.098447 2.539055 1.774521 0.000000 13.817492 13.760301 2.179774 1.110163 2.798772 2.179634 4.247486 2.807827 5.239271 5.698726 6.119567 4.245992 7.567368 6.861471 7.213522 8.897966 9.764889 9.536935 11.051015 10.852604 11.565265 12.976638 3.096211 2.539832 3.132961 2.572032 0.000000 13.701668 13.948356 2.181275 1.110038 2.815501 2.180472 4.266260 2.813541 5.274934 6.104995 5.798578 4.253527 7.620495 7.217862 6.957715 8.955918 10.014194 9.398088 11.282090 10.739690 11.628387 13.052201 2.532793 3.096249 2.602721 3.142513 1.775802 0.000000 15.839451 15.925912 2.815226 2.182091 4.260125 1.110272 5.291737 2.179792 6.676210 7.565953 7.345112 2.804354 9.390080 8.865620 8.676406 10.826005 11.800988 11.408975 13.144174 12.794753 13.619771 15.078787 2.595978 3.128706 4.469791 4.791168 3.096590 2.536201 0.000000 15.935760 15.756775 2.808119 2.180598 4.243923 1.110291 5.269913 2.179380 6.641984 7.236218 7.595441 2.800182 9.341736 8.572479 8.877550 10.773105 11.584900 11.519164 12.941314 12.885359 13.561287 15.008915 3.141860 2.571498 4.794055 4.433652 2.536622 3.096095 1.776094 0.000000 11.594742 11.469249 2.807973 4.250891 2.179291 5.284941 1.107644 6.693759 2.166629 3.420833 2.710782 7.825920 4.901578 4.600960 4.100285 6.363922 7.286614 7.105710 8.646949 8.497043 9.201446 10.671655 2.582975 3.129827 2.524022 3.091889 4.778369 4.447632 5.178813 5.458487 0.000000 11.802962 11.312208 2.784269 4.226952 2.177029 5.245317 1.107859 6.654568 2.164703 2.712817 3.413760 7.776871 4.896541 4.098180 4.594413 6.358007 7.015108 7.361460 8.417100 8.712036 9.195149 10.651985 3.109921 2.544648 3.091269 2.535716 4.418536 4.773740 5.432796 5.115975 1.779799 0.000000 16.099438 16.392871 4.254747 2.811282 5.285260 2.178745 6.700333 1.109226 7.813488 8.559259 8.382174 2.181668 10.168416 9.696084 9.537412 11.480062 12.511668 11.892540 13.763753 13.204097 14.100746 15.500852 4.452250 4.782376 5.188666 5.461797 3.131740 2.586109 2.532370 3.093527 6.822517 7.016553 0.000000 16.187417 16.222277 4.246664 2.805768 5.267399 2.178196 6.679008 1.109272 7.779362 8.264236 8.597092 2.181797 10.117999 9.423359 9.715047 11.424135 12.302231 11.991866 13.564135 13.285362 14.037889 15.426423 4.788541 4.435747 5.464952 5.145706 2.573819 3.131688 3.093439 2.534263 7.033552 6.770909 1.774665 0.000000 10.086205 9.304351 4.606746 5.664567 3.446365 6.927902 2.758849 8.092776 2.177298 1.096899 3.426981 9.377355 3.452077 2.169395 3.908250 4.701826 5.071385 5.902714 6.437325 7.116862 7.361015 8.760302 5.261706 4.445602 4.105440 3.003363 5.400437 6.104259 7.388461 6.812511 3.749609 2.516118 8.408743 7.902933 0.000000 9.471485 9.737435 4.693094 5.781859 3.509381 7.065917 2.766453 8.249264 2.177320 3.427015 1.096888 9.547074 3.452441 3.908302 2.169911 4.703365 5.902574 5.077241 7.113948 6.445111 7.362153 8.799943 4.554193 5.311627 3.102448 4.144438 6.179965 5.559095 6.987324 7.485225 2.504338 3.738589 8.097405 8.525691 4.337621 0.000000 18.245116 18.163528 5.312892 4.281856 6.713056 2.842797 7.848629 2.198136 9.193796 9.773535 10.078306 1.106478 11.826442 11.073211 11.342415 13.227262 14.064313 13.897549 15.395220 15.245485 15.966358 17.396351 5.505922 5.184818 7.084517 6.827926 4.467370 4.815896 3.167113 2.613356 7.983478 7.729127 3.108123 2.548167 9.326216 9.897018 0.000000 18.167065 18.317542 5.320353 4.286191 6.727969 2.844162 7.867854 2.198371 9.223718 10.026568 9.895266 1.106465 11.870568 11.308364 11.190419 13.276534 14.249671 13.811960 15.573094 15.174802 16.022550 17.463323 5.215341 5.487181 6.872991 7.071339 4.813011 4.478666 2.619386 3.162826 7.798076 7.947563 2.547756 3.108374 9.761964 9.529061 1.785748 0.000000 18.484409 18.629011 6.097892 4.780496 7.357094 3.539731 8.670261 2.204336 9.912049 10.550624 10.641129 1.105558 12.393306 11.765445 11.844884 13.736983 14.672952 14.253250 15.953658 15.569960 16.391170 17.794836 6.276103 6.254666 7.483896 7.453724 4.933487 4.942457 3.820602 3.816820 8.795845 8.747871 2.529892 2.529450 10.216621 10.394317 1.787089 1.787020 0.000000 7.823663 6.858878 6.799857 7.732957 5.406677 9.130597 4.722314 10.176593 3.448212 2.166164 3.906968 11.561064 2.184261 1.095796 3.434686 2.752635 2.748089 4.078032 4.038105 5.045885 5.043527 6.378174 7.401487 6.825750 5.687778 4.927492 7.398311 7.951375 9.597834 9.139596 5.547355 4.794743 10.346279 9.917277 2.483661 5.003818 11.599603 11.971397 12.324828 0.000000 7.014947 7.433810 6.867862 7.834607 5.458046 9.249139 4.727360 10.318984 3.448274 3.906634 2.166613 11.714866 2.184296 3.434555 1.095823 2.754545 4.079893 2.754126 5.044424 4.045736 5.044542 6.431773 6.921180 7.425952 5.026193 5.711124 8.003935 7.558308 9.302616 9.663095 4.788624 5.533556 10.113846 10.440541 5.003517 2.484102 12.077744 11.795410 12.490554 4.349795 0.000000 6.302056 4.954470 8.787793 9.811667 7.364925 11.217807 6.467418 12.309559 5.056613 4.045819 5.040086 13.696703 2.754638 2.749290 4.077082 2.185605 1.094863 3.437979 2.158911 3.918096 3.440622 4.633456 9.249506 8.842447 7.528719 7.035212 9.559091 9.955979 11.594913 11.250310 7.075839 6.579423 12.427853 12.101538 4.528117 6.047975 13.755740 14.046164 14.480791 2.239317 4.586992 0.000000 5.056218 5.837390 8.415951 9.151249 6.911332 10.656970 6.454828 11.541479 5.057641 5.039284 4.048542 13.024321 2.751180 4.074736 2.749859 2.183011 3.437376 1.094730 3.912574 2.159410 3.433683 4.710739 8.654877 8.995895 6.412043 6.873133 9.112447 8.799376 10.860715 11.111780 6.747134 7.220684 11.267679 11.503326 6.049389 4.535330 13.428673 13.226632 13.687830 4.585748 2.245659 4.350113 0.000000 4.561040 2.574757 11.140636 12.076879 9.666302 13.531956 8.852051 14.542910 7.384404 6.453235 7.122226 15.976728 4.710797 5.080324 5.909209 3.458983 2.175390 3.913040 1.094879 3.440461 2.178890 2.651937 11.599224 11.264791 9.695958 9.304571 11.781235 12.122230 13.924570 13.623524 9.415028 9.044171 14.583716 14.290704 6.961591 8.038841 16.085149 16.348275 16.707669 4.536995 6.057656 2.494333 5.007360 0.000000 2.595271 4.024174 10.853783 11.556488 9.330441 13.079158 8.840460 13.911606 7.382858 7.119689 6.453010 15.415525 4.708093 5.906569 5.079188 3.458381 3.917020 2.173635 3.442840 1.093405 2.175733 2.793068 11.130818 11.388424 8.863568 9.192629 11.435526 11.202889 13.324319 13.516549 9.163481 9.517404 13.622550 13.803893 8.037840 6.964054 15.816747 15.658212 16.039275 6.056081 4.539024 5.011477 2.489655 4.341398 0.000000 C20H23ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.66639999999984 AuxInfo=1/0/N:12,8,6,4,3,5,7,10,11,14,15,17,18,19,20,9,13,16,21,22,1,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45ClO1CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s13;s16;s16;s17;s18;s19s20;s1s2s21;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8803455 0.0508645 0.0498285 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= 16653 NPrTT= 83151 LenC2= 11906 LenP2D= 36817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 235 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1309.54654976557 -1309.34837945662 0.198170308954 -1309.73158721009 -0.383207753475 -1309.94240806686 -0.210820856768 -1309.98563016425 -0.043222097385 -1309.99735137856 -0.011721214315 -1309.99951244898 -0.002161070417 -1309.99975781849 -0.000245369508 -1309.99980570961 -0.000047891125 -1310.00002112010 -0.000215410485 -1310.00001881338 0.000002306715 -1310.00002163103 -0.000002817653 -1310.00002158028 0.000000050751 -1310.00002169308 -0.000000112791 -1310.00002169606 -0.000000002980 -1310.00002169642 -0.000000000366 -1310.00002169647 -0.000000000050 -1310.00002169650 -0.000000000031 -1310.00002170 18 1.304133036543e+03 -6.283247604673e+03 2.060815926659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133357. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.07D+03 2.70D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.62D+02 3.71D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 6.95D-01 1.35D-01. 134 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.70D-04 4.70D-03. 75 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.84D-07 5.21D-05. 10 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.01D-11 4.52D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.92D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.185 -33.640 188.797 26.166 31.294 162.733 687.964 -61.999 382.841 73.236 113.197 322.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632S 2017-06-21T12:37:33.000+02:00 -100.68823 -18.80045 -10.04450 -9.94955 -9.94696 -9.93543 -9.93417 -9.93269 -9.92918 -9.92841 -9.92825 -9.92131 -9.92129 -9.91754 -9.91746 -9.90755 -9.90039 -9.89515 -9.89167 -9.89056 -9.88943 -9.88147 -9.16701 -6.99133 -6.98054 -6.97916 -1.00446 -0.81379 -0.79313 -0.75444 -0.74073 -0.72795 -0.71011 -0.70272 -0.68861 -0.68659 -0.65607 -0.61923 -0.59330 -0.58164 -0.55889 -0.55284 -0.53354 -0.52174 -0.52039 -0.51398 -0.48478 -0.45211 -0.44083 -0.43351 -0.43047 -0.41924 -0.41022 -0.40155 -0.39974 -0.39967 -0.39724 -0.38736 -0.38588 -0.38499 -0.36930 -0.36795 -0.36082 -0.35207 -0.34209 -0.33452 -0.33165 -0.32614 -0.32221 -0.31120 -0.30887 -0.29895 -0.29769 -0.28408 -0.28346 -0.27643 -0.27442 -0.26803 -0.26757 -0.26184 -0.25239 -0.24926 -0.24082 -0.21798 -0.11800 -0.06258 -0.05591 -0.05060 -0.03299 -0.00551 0.06934 0.07431 0.07506 0.07945 0.08553 0.09149 0.09763 0.10627 0.10870 0.11694 0.12752 0.12760 0.13523 0.14044 0.14180 0.14377 0.14967 0.15254 0.15711 0.15869 0.16624 0.16813 0.17378 0.17848 0.17874 0.18208 0.18760 0.18862 0.19208 0.19532 0.20251 0.20765 0.21257 0.21497 0.21861 0.23545 0.23676 0.23989 0.24307 0.25011 0.25767 0.26727 0.27074 0.27586 0.28198 0.28735 0.29113 0.29460 0.30143 0.30367 0.30691 0.31108 0.31439 0.31856 0.32268 0.33268 0.33740 0.34166 0.34462 0.34854 0.35553 0.35994 0.36172 0.36344 0.36557 0.36846 0.38146 0.38749 0.39156 0.39922 0.40283 0.40689 0.41092 0.41645 0.42125 0.42718 0.43184 0.43846 0.44544 0.44701 0.45926 0.46542 0.47600 0.47987 0.48707 0.49711 0.50553 0.51242 0.52767 0.52904 0.54278 0.54868 0.56928 0.59004 0.59300 0.60118 0.61033 0.62615 0.63535 0.64508 0.66790 0.67298 0.67599 0.68371 0.69527 0.70268 0.74702 0.75205 0.76603 0.77180 0.78480 0.79555 0.82668 0.83823 0.84210 0.86533 0.88130 0.89837 0.91921 0.92697 0.93542 0.94764 0.96505 0.97686 0.97835 0.99284 0.99624 1.00936 1.01707 1.03277 1.03529 1.04455 1.05886 1.06070 1.06987 1.08276 1.09576 1.10217 1.12268 1.14687 1.15770 1.16152 1.17688 1.18262 1.20105 1.20495 1.21029 1.22893 1.23887 1.27688 1.32273 1.35997 1.37744 1.40615 1.44722 1.46024 1.52421 1.64145 5.88881 5.93040 5.94285 8.79408 22.26343 22.40669 22.47115 22.49656 22.54016 22.54962 22.56461 22.56653 22.59711 22.61981 22.62456 22.65036 22.66999 22.67437 22.68513 22.69833 22.70983 22.71480 22.75496 22.78425 41.49637 217.68634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.120050 -0.114517 -0.361734 -0.375964 -0.388299 -0.352308 -0.573769 -0.356072 0.509428 -0.422936 -0.426304 -0.695455 0.341778 -0.389426 -0.389160 0.364231 -0.384505 -0.387168 -0.379639 -0.311141 0.414895 -0.188484 0.193990 0.191460 0.211597 0.211123 0.191263 0.192884 0.188873 0.187893 0.210891 0.209225 0.195671 0.195338 0.236504 0.236743 0.209802 0.209906 0.216472 0.235366 0.236215 0.246589 0.245589 0.269026 0.264178 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 Cl O C C C C C C C C C C C C C C C C C C C C -0.120050 -0.114517 0.023716 0.008183 0.034421 0.024458 -0.153653 0.034937 0.509428 -0.186431 -0.189561 -0.059275 0.341778 -0.154060 -0.152945 0.364231 -0.137916 -0.141579 -0.110613 -0.046962 0.414895 -0.188484 0.00000 2.84668609e+00 -3.99242392e-01 3.29236809e-01 4.40184524e+02 -3.36397444e+01 1.88797294e+02 2.61662830e+01 3.12940780e+01 1.62732805e+02 -3.5548 0.0003 0.0004 0.0012 2.9797 8.3918 12.9978 16.3208 29.7523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8532 16.0784 29.6733 39.8127 48.3726 54.0833 71.9753 78.0245 90.1153 96.5088 125.2527 129.5524 140.9963 169.0735 190.2052 219.9207 235.3537 246.4999 290.4442 309.3166 343.5956 365.2279 387.4847 404.1369 408.3206 416.5189 425.6970 461.2114 501.9606 513.9041 559.3227 615.9901 628.9747 631.8769 641.6903 708.4776 721.4677 730.9684 735.9342 755.3015 760.5230 808.6987 822.1731 840.9082 842.7363 849.2493 854.4027 870.7867 889.7683 905.3692 960.5176 974.7404 984.2925 988.1231 989.9216 990.4910 994.7104 1011.7145 1026.0447 1026.4452 1038.9627 1072.0031 1072.7883 1079.7674 1116.5043 1132.0915 1134.5688 1186.8878 1189.8873 1196.0900 1217.3102 1219.8741 1227.6331 1231.4857 1265.8540 1267.0116 1277.8078 1289.2085 1292.4831 1296.4947 1306.7494 1306.9642 1312.8451 1333.1283 1350.2532 1350.4693 1354.2147 1378.3237 1390.0624 1416.1593 1425.1112 1461.2214 1461.7340 1465.8765 1471.3319 1478.2121 1478.6113 1483.7606 1485.1985 1488.4609 1521.2901 1551.6584 1575.4022 1609.2362 1622.5759 1707.3761 2951.0644 2951.7247 2958.7042 2967.5190 2969.6814 2972.4254 2979.8295 2985.6546 2995.2468 3010.3646 3022.0819 3035.5729 3049.7618 3068.9888 3071.4828 3119.0949 3120.7893 3141.4948 3144.4703 3148.0940 3150.8407 3165.0974 3176.7139 5.4082 5.0969 1.8643 5.7928 5.1199 3.1197 3.5747 3.7724 1.9774 4.6739 2.6184 4.1640 1.9797 5.7515 4.7739 5.1426 1.1123 6.0041 4.0948 3.5362 5.3179 3.7326 8.3795 2.8705 2.8952 3.6080 4.7734 3.2853 3.5931 6.1445 2.8012 6.0617 4.3346 5.9239 6.6354 5.6574 1.0629 1.0910 3.8195 3.7218 1.1523 3.5326 1.2215 1.7308 2.0944 1.4495 1.8011 1.7789 1.8683 1.2439 1.4072 1.3814 1.3484 4.1822 1.1939 1.4342 5.6993 2.9376 2.4518 3.1640 3.3205 1.7769 1.6901 2.1986 2.4878 1.3066 1.3839 1.7327 1.5067 1.1766 1.6688 1.6431 1.4107 1.9710 1.2597 1.3652 1.0410 1.1168 1.1103 3.0366 1.3904 1.3798 1.3258 1.4242 2.3377 1.6062 1.6705 7.4040 1.2170 3.2598 4.2589 1.0759 1.0734 1.0749 1.0829 1.0523 1.0709 2.2511 1.0997 1.0952 2.9542 6.1072 7.0154 6.0929 6.4252 12.7977 1.0589 1.0589 1.0591 1.0590 1.0585 1.0366 1.0592 1.0969 1.0995 1.1018 1.1033 1.1046 1.1048 1.1007 1.0993 1.0876 1.0877 1.0921 1.0913 1.0924 1.0925 1.0965 1.0957 0.0005 0.0008 0.0010 0.0054 0.0071 0.0054 0.0109 0.0135 0.0095 0.0256 0.0242 0.0412 0.0232 0.0969 0.1018 0.1465 0.0363 0.2149 0.2035 0.1993 0.3699 0.2933 0.7413 0.2762 0.2844 0.3688 0.5097 0.4117 0.5334 0.9561 0.5163 1.3552 1.0103 1.3935 1.6098 1.6731 0.3260 0.3435 1.2188 1.2509 0.3927 1.3612 0.4865 0.7211 0.8764 0.6159 0.7747 0.7947 0.8715 0.6007 0.7649 0.7733 0.7697 2.4059 0.6893 0.8290 3.3225 1.7716 1.5208 1.9641 2.1118 1.2031 1.1460 1.5103 1.8272 0.9866 1.0496 1.4381 1.2568 0.9917 1.4570 1.4406 1.2527 1.7611 1.1893 1.2913 1.0014 1.0936 1.0928 3.0073 1.3989 1.3886 1.3464 1.4913 2.5111 1.7259 1.8050 8.2874 1.3855 3.8519 5.0962 1.3535 1.3512 1.3609 1.3812 1.3548 1.3794 2.9200 1.4292 1.4296 4.0282 8.6633 10.2586 9.2963 9.9667 21.9806 5.4331 5.4356 5.4627 5.4948 5.5002 5.3963 5.5414 5.7612 5.8119 5.8828 5.9367 5.9969 6.0542 6.1080 6.1102 6.2339 6.2413 6.3502 6.3576 6.3786 6.3904 6.4718 6.5147 0.1518 0.2709 0.0569 0.0722 0.4242 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